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 2x7e_1_B DATA FIRST_RESID 17 DATA SEQUENCE KNIQVVVRCR PFNLAERKAS AHSIVECDPV RKEVSVRTGG LADKSSRKTY DATA SEQUENCE TFDMVFGAST KQIDVYRSVV CPILDEVIMG YNCTIFAYGQ TGTGKTFTME DATA SEQUENCE GERSPNEEYT WEEDPLAGII PRTLHQIFEK LTDNGTEFSV KVSLLEIYNE DATA SEQUENCE ELFDLLNPSS DVSERLQMFD DPRNKRGVII KGLEEITVHN KDEVYQILEK DATA SEQUENCE GAAKRTTAAT LMNAYSSRSH SVFSVTIHMK ETTIDGEELV KIGKLNLVDL DATA SEQUENCE AGSENXXXXX XXXXXXXXXX NINQSLLTLG RVITALVERT PHVPYRESKL DATA SEQUENCE TRILQDSLGG RTRTSIIATI SPASLNLEET LSTLEYAHRA KNILNKPEVN 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.587 176.600 -0.022 0.000 0.988 17 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 17 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 18 N N 2.427 121.113 118.700 -0.023 0.000 2.219 18 N HA -0.040 4.702 4.740 0.003 0.000 0.263 18 N C 0.416 175.919 175.510 -0.011 0.000 1.269 18 N CA 0.465 53.502 53.050 -0.022 0.000 0.831 18 N CB 0.397 38.865 38.487 -0.031 0.000 1.059 18 N HN 0.450 nan 8.380 nan 0.000 0.475 19 I N 2.017 122.585 120.570 -0.004 0.000 2.821 19 I HA -0.188 3.984 4.170 0.003 0.000 0.294 19 I C 0.910 177.041 176.117 0.022 0.000 1.210 19 I CA 0.696 62.007 61.300 0.018 0.000 1.430 19 I CB 0.132 38.143 38.000 0.017 0.000 1.356 19 I HN 0.268 nan 8.210 nan 0.000 0.563 20 Q N 5.469 125.294 119.800 0.041 0.000 2.267 20 Q HA 0.448 4.790 4.340 0.003 0.000 0.255 20 Q C -0.971 175.082 176.000 0.089 0.000 0.923 20 Q CA -0.505 55.332 55.803 0.055 0.000 0.925 20 Q CB 2.140 30.907 28.738 0.048 0.000 1.195 20 Q HN 0.419 nan 8.270 nan 0.000 0.417 21 V N 3.108 123.093 119.914 0.119 0.000 2.540 21 V HA 0.490 4.612 4.120 0.003 0.000 0.302 21 V C -0.324 175.871 176.094 0.168 0.000 1.035 21 V CA -0.754 61.639 62.300 0.156 0.000 0.873 21 V CB 1.872 33.831 31.823 0.226 0.000 0.992 21 V HN 0.494 nan 8.190 nan 0.000 0.428 22 V N 4.688 124.655 119.914 0.087 0.000 2.769 22 V HA 0.596 4.718 4.120 0.003 0.000 0.312 22 V C -0.463 175.579 176.094 -0.087 0.000 1.061 22 V CA -0.652 61.685 62.300 0.060 0.000 0.931 22 V CB 2.445 34.383 31.823 0.192 0.000 1.010 22 V HN 0.609 nan 8.190 nan 0.000 0.433 23 V N 4.349 124.163 119.914 -0.167 0.000 2.555 23 V HA 0.606 4.728 4.120 0.003 0.000 0.302 23 V C -0.118 175.996 176.094 0.034 0.000 1.038 23 V CA -0.710 61.459 62.300 -0.217 0.000 0.887 23 V CB 1.844 33.373 31.823 -0.491 0.000 0.991 23 V HN 0.844 nan 8.190 nan 0.000 0.434 24 R N 3.462 123.989 120.500 0.045 0.000 2.435 24 R HA 0.484 4.826 4.340 0.003 0.000 0.308 24 R C -0.998 175.322 176.300 0.033 0.000 0.975 24 R CA -0.347 55.818 56.100 0.108 0.000 0.867 24 R CB 1.241 31.597 30.300 0.093 0.000 1.171 24 R HN 0.791 nan 8.270 nan 0.000 0.470 25 C N 5.444 124.760 119.300 0.026 0.000 2.527 25 C HA 0.424 4.886 4.460 0.003 0.000 0.396 25 C C 0.589 175.556 174.990 -0.039 0.000 1.289 25 C CA -0.541 58.461 59.018 -0.028 0.000 2.047 25 C CB -0.082 27.633 27.740 -0.042 0.000 2.568 25 C HN 0.966 nan 8.230 nan 0.000 0.573 26 R N 6.457 126.908 120.500 -0.081 0.000 2.500 26 R HA 0.699 5.041 4.340 0.003 0.000 0.275 26 R C -2.697 173.499 176.300 -0.175 0.000 1.051 26 R CA -1.044 54.990 56.100 -0.110 0.000 1.088 26 R CB 0.214 30.439 30.300 -0.125 0.000 1.063 26 R HN 0.476 nan 8.270 nan 0.000 0.511 27 P HA 0.072 nan 4.420 nan 0.000 0.276 27 P C -0.712 176.492 177.300 -0.160 0.000 1.244 27 P CA -0.456 62.545 63.100 -0.165 0.000 0.801 27 P CB 0.355 32.018 31.700 -0.062 0.000 1.006 28 F N 1.115 121.047 119.950 -0.030 0.000 2.623 28 F HA -0.094 4.433 4.527 0.001 0.000 0.386 28 F C 1.779 177.550 175.800 -0.048 0.000 1.068 28 F CA 0.027 58.006 58.000 -0.036 0.000 1.265 28 F CB -0.245 38.741 39.000 -0.024 0.000 1.026 28 F HN 0.386 nan 8.300 nan 0.000 0.568 29 N N 2.820 121.608 118.700 0.147 0.000 2.328 29 N HA 0.096 4.838 4.740 0.003 0.000 0.277 29 N C 0.892 176.428 175.510 0.043 0.000 1.286 29 N CA -0.652 52.429 53.050 0.051 0.000 0.949 29 N CB 0.349 38.846 38.487 0.016 0.000 1.136 29 N HN 0.606 nan 8.380 nan 0.000 0.550 30 L N -1.213 120.017 121.223 0.012 0.000 1.989 30 L HA -0.207 4.134 4.340 0.003 0.000 0.211 30 L C 2.331 179.191 176.870 -0.017 0.000 1.071 30 L CA 2.062 56.901 54.840 -0.001 0.000 0.749 30 L CB -0.926 41.130 42.059 -0.005 0.000 0.890 30 L HN 0.822 nan 8.230 nan 0.000 0.431 31 A N -0.442 122.369 122.820 -0.016 0.000 1.986 31 A HA -0.279 4.043 4.320 0.003 0.000 0.220 31 A C 2.005 179.556 177.584 -0.056 0.000 1.171 31 A CA 2.126 54.146 52.037 -0.029 0.000 0.640 31 A CB -0.460 18.529 19.000 -0.018 0.000 0.811 31 A HN 0.588 nan 8.150 nan 0.000 0.451 32 E N -1.047 119.122 120.200 -0.051 0.000 2.122 32 E HA -0.072 4.280 4.350 0.003 0.000 0.190 32 E C 2.323 178.754 176.600 -0.281 0.000 0.977 32 E CA 0.332 56.647 56.400 -0.141 0.000 0.820 32 E CB -0.059 29.636 29.700 -0.009 0.000 0.770 32 E HN 0.452 nan 8.360 nan 0.000 0.462 33 R N 1.148 121.547 120.500 -0.169 0.000 2.083 33 R HA -0.098 4.243 4.340 0.003 0.000 0.237 33 R C 1.994 178.204 176.300 -0.150 0.000 1.137 33 R CA 0.928 56.931 56.100 -0.163 0.000 0.951 33 R CB -0.412 29.852 30.300 -0.060 0.000 0.851 33 R HN 0.028 nan 8.270 nan 0.000 0.434 34 K N 1.008 121.344 120.400 -0.106 0.000 2.097 34 K HA -0.026 4.295 4.320 0.003 0.000 0.206 34 K C 1.852 178.386 176.600 -0.109 0.000 1.049 34 K CA 1.371 57.606 56.287 -0.087 0.000 0.933 34 K CB -0.464 32.000 32.500 -0.059 0.000 0.717 34 K HN 0.195 nan 8.250 nan 0.000 0.442 35 A N 0.895 123.632 122.820 -0.139 0.000 2.252 35 A HA 0.029 4.351 4.320 0.003 0.000 0.207 35 A C 0.375 177.827 177.584 -0.220 0.000 1.194 35 A CA 0.293 52.239 52.037 -0.152 0.000 0.809 35 A CB -0.399 18.515 19.000 -0.143 0.000 0.814 35 A HN 0.192 nan 8.150 nan 0.000 0.482 36 S N -0.906 114.647 115.700 -0.245 0.000 3.336 36 S HA -0.162 4.310 4.470 0.003 0.000 0.362 36 S C 0.562 174.813 174.600 -0.581 0.000 0.941 36 S CA 0.299 58.299 58.200 -0.334 0.000 1.297 36 S CB -1.691 61.371 63.200 -0.229 0.000 0.915 36 S HN 1.400 nan 8.310 nan 0.000 0.527 37 A N 2.960 125.380 122.820 -0.666 0.000 2.440 37 A HA 0.489 4.811 4.320 0.003 0.000 0.251 37 A C 0.179 177.297 177.584 -0.776 0.000 1.089 37 A CA -0.081 51.479 52.037 -0.795 0.000 0.779 37 A CB 0.254 18.659 19.000 -0.992 0.000 1.022 37 A HN 0.613 nan 8.150 nan 0.000 0.492 38 H N 1.594 120.576 119.070 -0.147 0.000 2.476 38 H HA 0.297 4.855 4.556 0.003 0.000 0.328 38 H C 0.209 175.726 175.328 0.315 0.000 1.073 38 H CA -0.373 55.718 56.048 0.072 0.000 1.229 38 H CB 1.510 31.299 29.762 0.045 0.000 1.432 38 H HN 0.641 nan 8.280 nan 0.000 0.477 39 S N 1.965 118.021 115.700 0.594 0.000 2.552 39 S HA 0.019 4.490 4.470 0.003 0.000 0.289 39 S C 1.667 176.397 174.600 0.216 0.000 1.304 39 S CA -0.470 57.958 58.200 0.380 0.000 1.063 39 S CB -0.089 63.221 63.200 0.183 0.000 0.848 39 S HN 0.651 nan 8.310 nan 0.000 0.499 40 I N 2.751 123.408 120.570 0.145 0.000 3.883 40 I HA 0.425 4.597 4.170 0.003 0.000 0.326 40 I C -0.360 175.800 176.117 0.071 0.000 1.283 40 I CA -0.215 61.146 61.300 0.103 0.000 1.161 40 I CB 0.368 38.424 38.000 0.093 0.000 1.012 40 I HN 0.197 nan 8.210 nan 0.000 0.421 41 V N 1.737 121.681 119.914 0.049 0.000 2.495 41 V HA 0.431 4.553 4.120 0.003 0.000 0.298 41 V C -0.552 175.563 176.094 0.034 0.000 1.031 41 V CA -0.358 61.962 62.300 0.034 0.000 0.871 41 V CB 1.801 33.620 31.823 -0.007 0.000 0.988 41 V HN 0.265 nan 8.190 nan 0.000 0.432 42 E N 2.747 122.976 120.200 0.048 0.000 2.210 42 E HA 0.535 4.887 4.350 0.003 0.000 0.266 42 E C -1.445 175.185 176.600 0.049 0.000 0.883 42 E CA -0.406 56.020 56.400 0.044 0.000 0.761 42 E CB 1.900 31.627 29.700 0.044 0.000 1.156 42 E HN 0.674 nan 8.360 nan 0.000 0.412 43 C N 2.157 121.480 119.300 0.039 0.000 2.382 43 C HA 0.469 4.930 4.460 0.003 0.000 0.327 43 C C -0.464 174.545 174.990 0.031 0.000 1.250 43 C CA -0.648 58.394 59.018 0.040 0.000 1.707 43 C CB 0.719 28.477 27.740 0.031 0.000 2.272 43 C HN 0.677 nan 8.230 nan 0.000 0.506 44 D N 2.672 123.089 120.400 0.029 0.000 2.378 44 D HA 0.309 4.950 4.640 0.003 0.000 0.265 44 D C -1.895 174.404 176.300 -0.001 0.000 1.229 44 D CA -1.564 52.446 54.000 0.017 0.000 0.914 44 D CB 1.299 42.112 40.800 0.023 0.000 1.140 44 D HN 0.144 nan 8.370 nan 0.000 0.516 45 P HA -0.113 nan 4.420 nan 0.000 0.220 45 P C 1.549 178.813 177.300 -0.060 0.000 1.148 45 P CA 0.289 63.343 63.100 -0.078 0.000 0.803 45 P CB 0.655 32.298 31.700 -0.095 0.000 0.782 46 V N -0.134 119.763 119.914 -0.029 0.000 2.379 46 V HA -0.159 3.963 4.120 0.003 0.000 0.245 46 V C 2.060 178.145 176.094 -0.014 0.000 1.044 46 V CA 1.783 64.070 62.300 -0.021 0.000 1.036 46 V CB -0.577 31.240 31.823 -0.010 0.000 0.664 46 V HN -0.015 nan 8.190 nan 0.000 0.453 47 R N -0.321 120.176 120.500 -0.005 0.000 2.313 47 R HA 0.131 4.473 4.340 0.003 0.000 0.199 47 R C 0.782 177.088 176.300 0.011 0.000 0.958 47 R CA 0.142 56.243 56.100 0.002 0.000 1.047 47 R CB -0.052 30.252 30.300 0.006 0.000 0.955 47 R HN 0.452 nan 8.270 nan 0.000 0.481 48 K N 0.454 120.858 120.400 0.007 0.000 3.129 48 K HA -0.224 4.098 4.320 0.003 0.000 0.273 48 K C -0.754 175.906 176.600 0.100 0.000 1.123 48 K CA 0.858 57.163 56.287 0.030 0.000 0.800 48 K CB -1.256 31.261 32.500 0.027 0.000 1.238 48 K HN 0.367 nan 8.250 nan 0.000 0.492 49 E N 0.158 120.412 120.200 0.090 0.000 2.212 49 E HA 0.494 4.846 4.350 0.003 0.000 0.270 49 E C -0.643 176.059 176.600 0.169 0.000 0.956 49 E CA -0.955 55.525 56.400 0.134 0.000 0.825 49 E CB 1.987 31.731 29.700 0.073 0.000 1.167 49 E HN 0.004 nan 8.360 nan 0.000 0.400 50 V N 1.515 121.583 119.914 0.256 0.000 2.604 50 V HA 0.391 4.513 4.120 0.003 0.000 0.305 50 V C -0.427 175.804 176.094 0.228 0.000 1.043 50 V CA -0.685 61.751 62.300 0.226 0.000 0.888 50 V CB 1.775 33.757 31.823 0.263 0.000 0.995 50 V HN 0.536 nan 8.190 nan 0.000 0.429 51 S N 3.187 118.977 115.700 0.150 0.000 2.502 51 S HA 0.796 5.268 4.470 0.003 0.000 0.304 51 S C -0.998 173.672 174.600 0.118 0.000 1.097 51 S CA -0.432 57.840 58.200 0.120 0.000 1.045 51 S CB 1.512 64.752 63.200 0.066 0.000 1.019 51 S HN 0.517 nan 8.310 nan 0.000 0.481 52 V N 5.756 125.748 119.914 0.131 0.000 2.487 52 V HA 0.516 4.638 4.120 0.003 0.000 0.298 52 V C 0.265 176.409 176.094 0.084 0.000 1.028 52 V CA -0.936 61.433 62.300 0.115 0.000 0.860 52 V CB 1.561 33.477 31.823 0.154 0.000 0.991 52 V HN 0.879 nan 8.190 nan 0.000 0.427 53 R N 2.524 123.065 120.500 0.070 0.000 2.288 53 R HA 0.194 4.536 4.340 0.003 0.000 0.330 53 R C 1.070 177.404 176.300 0.058 0.000 1.069 53 R CA 0.647 56.781 56.100 0.056 0.000 0.941 53 R CB 0.829 31.163 30.300 0.057 0.000 0.998 53 R HN 0.969 nan 8.270 nan 0.000 0.452 54 T N 0.023 114.606 114.554 0.049 0.000 3.023 54 T HA 0.136 4.488 4.350 0.003 0.000 0.249 54 T C 1.350 176.074 174.700 0.039 0.000 1.050 54 T CA 0.518 62.648 62.100 0.049 0.000 1.088 54 T CB 0.666 69.562 68.868 0.047 0.000 0.946 54 T HN 0.564 nan 8.240 nan 0.000 0.480 55 G N 0.572 109.391 108.800 0.032 0.000 2.798 55 G HA2 0.528 4.490 3.960 0.003 0.000 0.200 55 G HA3 0.528 4.490 3.960 0.003 0.000 0.200 55 G C 0.903 175.820 174.900 0.029 0.000 1.092 55 G CA 0.245 45.361 45.100 0.027 0.000 0.800 55 G HN 1.041 nan 8.290 nan 0.000 0.566 56 G N -0.836 107.982 108.800 0.031 0.000 2.782 56 G HA2 0.205 4.167 3.960 0.003 0.000 0.228 56 G HA3 0.205 4.167 3.960 0.003 0.000 0.228 56 G C -0.050 174.864 174.900 0.023 0.000 1.372 56 G CA -0.226 44.893 45.100 0.032 0.000 0.862 56 G HN 1.283 nan 8.290 nan 0.000 0.547 57 L N -1.425 119.812 121.223 0.023 0.000 0.979 57 L HA 0.402 4.744 4.340 0.003 0.000 0.501 57 L C 1.694 178.572 176.870 0.014 0.000 0.797 57 L CA 1.826 56.677 54.840 0.018 0.000 1.839 57 L CB -1.604 40.464 42.059 0.014 0.000 1.320 57 L HN 2.981 nan 8.230 nan 0.000 0.374 58 A N -0.624 122.204 122.820 0.014 0.000 3.396 58 A HA -0.292 4.030 4.320 0.003 0.000 0.267 58 A C 1.318 178.896 177.584 -0.009 0.000 1.139 58 A CA 2.068 54.108 52.037 0.005 0.000 1.115 58 A CB -1.400 17.609 19.000 0.015 0.000 1.133 58 A HN 0.527 nan 8.150 nan 0.000 0.920 59 D N -1.622 118.774 120.400 -0.005 0.000 2.345 59 D HA 0.194 4.836 4.640 0.003 0.000 0.290 59 D C 0.331 176.628 176.300 -0.005 0.000 1.107 59 D CA 1.567 55.562 54.000 -0.009 0.000 0.836 59 D CB 0.293 41.089 40.800 -0.006 0.000 1.406 59 D HN 0.948 nan 8.370 nan 0.000 0.532 60 K N -0.821 119.579 120.400 -0.001 0.000 2.617 60 K HA 0.667 4.989 4.320 0.003 0.000 0.293 60 K C -1.405 175.199 176.600 0.005 0.000 1.034 60 K CA -0.662 55.626 56.287 0.001 0.000 0.884 60 K CB 1.788 34.288 32.500 0.000 0.000 1.541 60 K HN 0.009 nan 8.250 nan 0.000 0.409 61 S N -0.928 114.775 115.700 0.005 0.000 2.732 61 S HA 0.216 4.688 4.470 0.003 0.000 0.276 61 S C -1.145 173.458 174.600 0.007 0.000 0.917 61 S CA -0.790 57.416 58.200 0.009 0.000 0.985 61 S CB -0.225 62.983 63.200 0.015 0.000 1.244 61 S HN 1.078 nan 8.310 nan 0.000 0.458 62 S N 1.056 116.760 115.700 0.008 0.000 2.646 62 S HA 0.913 5.385 4.470 0.003 0.000 0.276 62 S C -0.464 174.142 174.600 0.010 0.000 1.222 62 S CA -1.066 57.137 58.200 0.004 0.000 1.014 62 S CB 0.692 63.892 63.200 0.001 0.000 0.991 62 S HN 0.843 nan 8.310 nan 0.000 0.533 63 R N 0.500 121.001 120.500 0.001 0.000 2.771 63 R HA 0.521 4.863 4.340 0.003 0.000 0.274 63 R C -1.105 175.187 176.300 -0.014 0.000 0.987 63 R CA -0.783 55.322 56.100 0.008 0.000 0.908 63 R CB 1.895 32.199 30.300 0.007 0.000 1.213 63 R HN 0.665 nan 8.270 nan 0.000 0.468 64 K N 1.351 121.751 120.400 0.001 0.000 2.292 64 K HA 0.404 4.726 4.320 0.003 0.000 0.257 64 K C -0.343 176.190 176.600 -0.111 0.000 0.940 64 K CA -0.600 55.635 56.287 -0.086 0.000 0.811 64 K CB 2.387 34.863 32.500 -0.040 0.000 1.120 64 K HN 0.734 nan 8.250 nan 0.000 0.428 65 T N -0.642 113.724 114.554 -0.313 0.000 2.863 65 T HA 0.618 4.970 4.350 0.003 0.000 0.285 65 T C -0.904 173.515 174.700 -0.467 0.000 1.009 65 T CA -0.703 61.279 62.100 -0.196 0.000 0.989 65 T CB 0.598 69.408 68.868 -0.097 0.000 1.004 65 T HN 0.401 nan 8.240 nan 0.000 0.455 66 Y N -0.190 120.087 120.300 -0.038 0.000 2.492 66 Y HA 0.598 5.150 4.550 0.002 0.000 0.346 66 Y C 0.376 176.202 175.900 -0.122 0.000 0.997 66 Y CA -1.001 56.997 58.100 -0.169 0.000 1.025 66 Y CB 2.631 41.030 38.460 -0.102 0.000 1.263 66 Y HN 0.712 nan 8.280 nan 0.000 0.454 67 T N 3.696 118.184 114.554 -0.109 0.000 2.794 67 T HA 0.643 4.995 4.350 0.003 0.000 0.280 67 T C -0.932 173.580 174.700 -0.314 0.000 0.987 67 T CA -0.410 61.648 62.100 -0.069 0.000 0.993 67 T CB 0.337 69.186 68.868 -0.030 0.000 0.939 67 T HN 0.338 nan 8.240 nan 0.000 0.449 68 F N 0.330 120.342 119.950 0.104 0.000 2.712 68 F HA 0.409 4.938 4.527 0.002 0.000 0.367 68 F C 1.535 177.343 175.800 0.014 0.000 1.132 68 F CA -0.994 57.045 58.000 0.066 0.000 1.066 68 F CB 0.950 39.988 39.000 0.063 0.000 1.416 68 F HN 0.439 nan 8.300 nan 0.000 0.515 69 D N 0.084 120.623 120.400 0.231 0.000 2.149 69 D HA 0.034 4.676 4.640 0.003 0.000 0.201 69 D C 0.182 176.514 176.300 0.055 0.000 0.972 69 D CA 1.679 55.740 54.000 0.102 0.000 0.835 69 D CB 0.316 41.165 40.800 0.082 0.000 0.966 69 D HN 0.233 nan 8.370 nan 0.000 0.476 70 M N -0.095 119.535 119.600 0.050 0.000 2.520 70 M HA 0.362 4.843 4.480 0.003 0.000 0.283 70 M C -1.459 174.741 176.300 -0.167 0.000 1.237 70 M CA -0.706 54.513 55.300 -0.135 0.000 0.885 70 M CB 3.762 36.201 32.600 -0.268 0.000 1.727 70 M HN -0.435 nan 8.290 nan 0.000 0.468 71 V N 2.060 121.773 119.914 -0.336 0.000 2.577 71 V HA 0.573 4.695 4.120 0.003 0.000 0.303 71 V C -1.597 174.260 176.094 -0.394 0.000 1.042 71 V CA -0.494 61.674 62.300 -0.220 0.000 0.872 71 V CB 2.008 33.806 31.823 -0.041 0.000 0.998 71 V HN 0.635 nan 8.190 nan 0.000 0.423 72 F N 2.616 122.567 119.950 0.001 0.000 2.449 72 F HA 0.764 5.292 4.527 0.002 0.000 0.342 72 F C 0.921 176.719 175.800 -0.003 0.000 1.127 72 F CA -0.409 57.595 58.000 0.006 0.000 0.975 72 F CB 1.947 40.952 39.000 0.009 0.000 1.146 72 F HN 0.590 nan 8.300 nan 0.000 0.444 73 G N 0.841 109.735 108.800 0.157 0.000 2.543 73 G HA2 0.458 4.420 3.960 0.003 0.000 0.290 73 G HA3 0.458 4.420 3.960 0.003 0.000 0.290 73 G C 0.872 175.815 174.900 0.071 0.000 1.310 73 G CA -0.225 44.922 45.100 0.078 0.000 1.025 73 G HN 0.814 nan 8.290 nan 0.000 0.502 74 A N -0.358 122.471 122.820 0.016 0.000 1.940 74 A HA -0.097 4.225 4.320 0.003 0.000 0.219 74 A C 2.592 180.188 177.584 0.019 0.000 1.176 74 A CA 2.814 54.843 52.037 -0.014 0.000 0.631 74 A CB -0.818 18.144 19.000 -0.063 0.000 0.814 74 A HN 1.320 nan 8.150 nan 0.000 0.446 75 S N -0.705 115.020 115.700 0.042 0.000 2.555 75 S HA -0.003 4.469 4.470 0.003 0.000 0.230 75 S C 0.752 175.394 174.600 0.069 0.000 0.978 75 S CA 0.789 59.021 58.200 0.053 0.000 0.934 75 S CB -1.051 62.182 63.200 0.055 0.000 0.766 75 S HN 0.405 nan 8.310 nan 0.000 0.533 76 T N 4.014 118.623 114.554 0.092 0.000 2.871 76 T HA 0.185 4.537 4.350 0.003 0.000 0.296 76 T C 0.129 174.867 174.700 0.062 0.000 0.998 76 T CA 0.100 62.260 62.100 0.100 0.000 1.162 76 T CB 0.315 69.270 68.868 0.145 0.000 0.947 76 T HN 0.194 nan 8.240 nan 0.000 0.536 77 K N 2.596 123.022 120.400 0.043 0.000 2.168 77 K HA 0.316 4.638 4.320 0.003 0.000 0.239 77 K C 1.542 178.132 176.600 -0.016 0.000 0.999 77 K CA -0.911 55.398 56.287 0.036 0.000 0.900 77 K CB 0.680 33.196 32.500 0.027 0.000 1.111 77 K HN 0.426 nan 8.250 nan 0.000 0.452 78 Q N 0.466 120.246 119.800 -0.032 0.000 2.124 78 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 78 Q C 1.831 177.791 176.000 -0.066 0.000 0.977 78 Q CA 1.301 57.040 55.803 -0.106 0.000 0.850 78 Q CB -0.088 28.537 28.738 -0.188 0.000 0.901 78 Q HN 0.570 nan 8.270 nan 0.000 0.429 79 I N 0.999 121.547 120.570 -0.036 0.000 2.761 79 I HA -0.202 3.970 4.170 0.003 0.000 0.261 79 I C 1.003 177.143 176.117 0.039 0.000 1.198 79 I CA 0.694 62.008 61.300 0.023 0.000 1.482 79 I CB 0.087 38.088 38.000 0.001 0.000 1.100 79 I HN 0.031 nan 8.210 nan 0.000 0.445 80 D N 0.458 120.859 120.400 0.001 0.000 2.097 80 D HA -0.173 4.469 4.640 0.003 0.000 0.195 80 D C 2.318 178.564 176.300 -0.090 0.000 0.989 80 D CA 1.325 55.329 54.000 0.007 0.000 0.827 80 D CB -0.393 40.436 40.800 0.047 0.000 0.966 80 D HN 0.250 nan 8.370 nan 0.000 0.456 81 V N 0.550 120.307 119.914 -0.261 0.000 2.343 81 V HA -0.259 3.863 4.120 0.003 0.000 0.247 81 V C 2.236 178.236 176.094 -0.158 0.000 1.051 81 V CA 1.333 63.372 62.300 -0.436 0.000 1.036 81 V CB -0.671 30.909 31.823 -0.406 0.000 0.654 81 V HN 0.180 nan 8.190 nan 0.000 0.451 82 Y N 1.018 121.231 120.300 -0.145 0.000 2.145 82 Y HA -0.243 4.309 4.550 0.003 0.000 0.286 82 Y C 2.773 178.652 175.900 -0.036 0.000 1.145 82 Y CA 1.852 59.902 58.100 -0.083 0.000 1.148 82 Y CB -0.048 38.367 38.460 -0.074 0.000 0.981 82 Y HN 0.074 nan 8.280 nan 0.000 0.507 83 R N -0.981 119.454 120.500 -0.108 0.000 2.092 83 R HA -0.108 4.233 4.340 0.003 0.000 0.231 83 R C 2.479 178.714 176.300 -0.109 0.000 1.119 83 R CA 1.486 57.518 56.100 -0.114 0.000 0.970 83 R CB -0.281 30.027 30.300 0.014 0.000 0.864 83 R HN 0.186 nan 8.270 nan 0.000 0.440 84 S N -0.628 115.053 115.700 -0.032 0.000 2.421 84 S HA 0.019 4.491 4.470 0.003 0.000 0.224 84 S C 1.771 176.393 174.600 0.037 0.000 1.035 84 S CA 0.600 58.839 58.200 0.065 0.000 0.953 84 S CB 0.432 63.801 63.200 0.282 0.000 0.810 84 S HN 0.048 nan 8.310 nan 0.000 0.497 85 V N 0.259 120.160 119.914 -0.022 0.000 2.743 85 V HA 0.114 4.236 4.120 0.003 0.000 0.237 85 V C 2.032 178.061 176.094 -0.109 0.000 1.113 85 V CA 0.675 62.967 62.300 -0.014 0.000 1.141 85 V CB -0.146 31.687 31.823 0.017 0.000 0.873 85 V HN 0.258 nan 8.190 nan 0.000 0.486 86 V N -1.044 118.729 119.914 -0.235 0.000 2.446 86 V HA -0.194 3.927 4.120 0.003 0.000 0.244 86 V C 2.490 178.380 176.094 -0.340 0.000 1.039 86 V CA 1.731 63.884 62.300 -0.245 0.000 1.045 86 V CB -0.456 31.268 31.823 -0.165 0.000 0.681 86 V HN 0.689 nan 8.190 nan 0.000 0.459 87 C N 1.740 120.664 119.300 -0.627 0.000 2.398 87 C HA -0.095 4.367 4.460 0.003 0.000 0.276 87 C C 0.660 175.545 174.990 -0.174 0.000 1.222 87 C CA 2.047 60.812 59.018 -0.423 0.000 1.746 87 C CB -1.526 25.947 27.740 -0.446 0.000 2.039 87 C HN 0.462 nan 8.230 nan 0.000 0.470 88 P HA -0.038 nan 4.420 nan 0.000 0.217 88 P C 1.608 178.874 177.300 -0.057 0.000 1.151 88 P CA 1.572 64.627 63.100 -0.076 0.000 0.828 88 P CB -0.309 31.354 31.700 -0.061 0.000 0.788 89 I N -0.937 119.596 120.570 -0.061 0.000 2.226 89 I HA -0.220 3.952 4.170 0.003 0.000 0.245 89 I C 2.434 178.541 176.117 -0.018 0.000 1.100 89 I CA 0.995 62.273 61.300 -0.037 0.000 1.374 89 I CB -0.648 37.334 38.000 -0.029 0.000 1.057 89 I HN -0.095 nan 8.210 nan 0.000 0.413 90 L N 0.909 122.117 121.223 -0.025 0.000 2.046 90 L HA -0.222 4.120 4.340 0.003 0.000 0.208 90 L C 1.978 178.848 176.870 0.001 0.000 1.077 90 L CA 1.983 56.824 54.840 0.002 0.000 0.747 90 L CB -0.747 41.330 42.059 0.030 0.000 0.896 90 L HN 0.168 nan 8.230 nan 0.000 0.432 91 D N -0.299 120.095 120.400 -0.009 0.000 2.133 91 D HA -0.194 4.448 4.640 0.003 0.000 0.195 91 D C 2.061 178.384 176.300 0.038 0.000 0.997 91 D CA 1.238 55.239 54.000 0.002 0.000 0.840 91 D CB -0.073 40.725 40.800 -0.004 0.000 0.947 91 D HN 0.419 nan 8.370 nan 0.000 0.452 92 E N 0.428 120.657 120.200 0.047 0.000 2.072 92 E HA -0.077 4.275 4.350 0.003 0.000 0.191 92 E C 2.476 179.194 176.600 0.196 0.000 0.985 92 E CA 0.165 56.642 56.400 0.128 0.000 0.801 92 E CB -0.363 29.343 29.700 0.009 0.000 0.750 92 E HN 0.148 nan 8.360 nan 0.000 0.452 93 V N 1.426 121.399 119.914 0.097 0.000 2.392 93 V HA -0.224 3.898 4.120 0.003 0.000 0.249 93 V C 2.326 178.441 176.094 0.035 0.000 1.059 93 V CA 1.356 63.700 62.300 0.074 0.000 1.051 93 V CB -0.362 31.482 31.823 0.035 0.000 0.658 93 V HN 0.217 nan 8.190 nan 0.000 0.455 94 I N -0.894 119.686 120.570 0.016 0.000 2.928 94 I HA -0.139 4.033 4.170 0.003 0.000 0.266 94 I C 2.053 178.155 176.117 -0.025 0.000 1.234 94 I CA 1.061 62.346 61.300 -0.025 0.000 1.483 94 I CB -0.058 37.913 38.000 -0.049 0.000 1.097 94 I HN 0.287 nan 8.210 nan 0.000 0.455 95 M N -0.246 119.357 119.600 0.006 0.000 2.618 95 M HA 0.147 4.629 4.480 0.003 0.000 0.240 95 M C 1.257 177.459 176.300 -0.163 0.000 1.123 95 M CA 0.683 55.960 55.300 -0.038 0.000 1.060 95 M CB 0.283 32.909 32.600 0.044 0.000 1.535 95 M HN 0.376 nan 8.290 nan 0.000 0.507 96 G N -0.207 108.514 108.800 -0.132 0.000 2.134 96 G HA2 -0.228 3.734 3.960 0.003 0.000 0.209 96 G HA3 -0.228 3.734 3.960 0.003 0.000 0.209 96 G C -0.389 174.368 174.900 -0.240 0.000 0.993 96 G CA -0.646 44.340 45.100 -0.192 0.000 0.669 96 G HN 0.373 nan 8.290 nan 0.000 0.519 97 Y N 0.544 120.823 120.300 -0.035 0.000 2.326 97 Y HA 0.586 5.138 4.550 0.003 0.000 0.324 97 Y C 0.837 176.717 175.900 -0.034 0.000 1.291 97 Y CA -0.862 57.220 58.100 -0.030 0.000 1.348 97 Y CB 0.678 39.125 38.460 -0.022 0.000 1.294 97 Y HN 0.067 nan 8.280 nan 0.000 0.525 98 N N 0.547 119.351 118.700 0.173 0.000 2.456 98 N HA 0.443 5.185 4.740 0.003 0.000 0.288 98 N C -1.399 174.150 175.510 0.064 0.000 1.059 98 N CA -0.199 52.900 53.050 0.080 0.000 0.946 98 N CB 1.153 39.669 38.487 0.048 0.000 1.150 98 N HN 0.481 nan 8.380 nan 0.000 0.479 99 C N 0.377 119.696 119.300 0.031 0.000 2.797 99 C HA 0.669 5.131 4.460 0.003 0.000 0.306 99 C C -0.041 174.939 174.990 -0.017 0.000 1.207 99 C CA -0.563 58.460 59.018 0.009 0.000 1.507 99 C CB 1.961 29.706 27.740 0.009 0.000 2.028 99 C HN 0.601 nan 8.230 nan 0.000 0.475 100 T N 2.511 117.045 114.554 -0.034 0.000 2.893 100 T HA 0.715 5.067 4.350 0.003 0.000 0.293 100 T C -0.981 173.657 174.700 -0.104 0.000 1.027 100 T CA -0.258 61.770 62.100 -0.120 0.000 0.988 100 T CB 0.997 69.758 68.868 -0.179 0.000 1.043 100 T HN 0.490 nan 8.240 nan 0.000 0.461 101 I N 2.701 123.171 120.570 -0.166 0.000 2.478 101 I HA 0.474 4.645 4.170 0.003 0.000 0.287 101 I C -1.073 174.962 176.117 -0.137 0.000 1.042 101 I CA -0.787 60.475 61.300 -0.062 0.000 1.067 101 I CB 1.522 39.524 38.000 0.003 0.000 1.233 101 I HN 0.493 nan 8.210 nan 0.000 0.431 102 F N 3.895 123.895 119.950 0.083 0.000 2.399 102 F HA 0.741 5.270 4.527 0.003 0.000 0.328 102 F C 0.591 176.455 175.800 0.107 0.000 1.084 102 F CA -0.598 57.466 58.000 0.107 0.000 1.053 102 F CB 1.650 40.730 39.000 0.133 0.000 1.209 102 F HN 0.419 nan 8.300 nan 0.000 0.502 103 A N 2.597 125.607 122.820 0.316 0.000 2.331 103 A HA 0.654 4.976 4.320 0.003 0.000 0.320 103 A C -2.080 175.655 177.584 0.251 0.000 1.138 103 A CA -0.537 51.637 52.037 0.228 0.000 0.790 103 A CB 0.611 19.686 19.000 0.125 0.000 1.206 103 A HN 0.731 nan 8.150 nan 0.000 0.470 104 Y N 1.413 121.756 120.300 0.073 0.000 2.406 104 Y HA 0.633 5.185 4.550 0.003 0.000 0.340 104 Y C 0.178 176.053 175.900 -0.042 0.000 0.975 104 Y CA 0.493 58.596 58.100 0.006 0.000 1.056 104 Y CB 2.024 40.476 38.460 -0.012 0.000 1.210 104 Y HN 1.427 nan 8.280 nan 0.000 0.448 105 G N 4.335 112.802 108.800 -0.555 0.000 2.336 105 G HA2 0.189 4.151 3.960 0.003 0.000 0.300 105 G HA3 0.189 4.151 3.960 0.003 0.000 0.300 105 G C -1.952 172.745 174.900 -0.339 0.000 1.375 105 G CA -0.879 44.019 45.100 -0.338 0.000 0.885 105 G HN 0.842 nan 8.290 nan 0.000 0.599 106 Q N -0.154 119.518 119.800 -0.213 0.000 2.394 106 Q HA 0.502 4.843 4.340 0.003 0.000 0.248 106 Q C 0.042 175.962 176.000 -0.134 0.000 0.992 106 Q CA 0.190 55.887 55.803 -0.176 0.000 0.888 106 Q CB 0.493 29.161 28.738 -0.116 0.000 1.257 106 Q HN 0.435 nan 8.270 nan 0.000 0.462 107 T N 1.951 116.433 114.554 -0.120 0.000 2.849 107 T HA 0.235 4.587 4.350 0.003 0.000 0.289 107 T C 1.003 175.667 174.700 -0.061 0.000 1.010 107 T CA 1.263 63.312 62.100 -0.084 0.000 1.161 107 T CB -0.119 68.705 68.868 -0.073 0.000 0.989 107 T HN 0.987 nan 8.240 nan 0.000 0.523 108 G N 2.566 111.337 108.800 -0.048 0.000 2.195 108 G HA2 -0.306 3.656 3.960 0.003 0.000 0.224 108 G HA3 -0.306 3.656 3.960 0.003 0.000 0.224 108 G C 0.951 175.822 174.900 -0.048 0.000 0.990 108 G CA 0.597 45.672 45.100 -0.041 0.000 0.639 108 G HN 0.965 nan 8.290 nan 0.000 0.514 109 T N -1.888 112.637 114.554 -0.049 0.000 3.065 109 T HA 0.462 4.814 4.350 0.003 0.000 0.252 109 T C 2.014 176.701 174.700 -0.023 0.000 1.099 109 T CA 1.548 63.620 62.100 -0.047 0.000 1.063 109 T CB 0.573 69.409 68.868 -0.052 0.000 0.948 109 T HN 2.178 nan 8.240 nan 0.000 0.506 110 G N 1.362 110.166 108.800 0.007 0.000 2.151 110 G HA2 -0.175 3.787 3.960 0.003 0.000 0.156 110 G HA3 -0.175 3.787 3.960 0.003 0.000 0.156 110 G C 0.588 175.553 174.900 0.109 0.000 1.017 110 G CA 0.115 45.269 45.100 0.089 0.000 0.686 110 G HN 0.461 nan 8.290 nan 0.000 0.503 111 K N -0.394 120.038 120.400 0.052 0.000 2.002 111 K HA -0.053 4.268 4.320 0.003 0.000 0.209 111 K C 2.581 179.213 176.600 0.052 0.000 1.048 111 K CA 1.919 58.233 56.287 0.044 0.000 0.930 111 K CB -0.255 32.251 32.500 0.010 0.000 0.714 111 K HN 0.304 nan 8.250 nan 0.000 0.438 112 T N 1.143 115.731 114.554 0.056 0.000 2.777 112 T HA -0.139 4.213 4.350 0.003 0.000 0.266 112 T C 1.503 176.244 174.700 0.068 0.000 1.040 112 T CA 1.076 63.206 62.100 0.051 0.000 1.141 112 T CB -0.346 68.551 68.868 0.049 0.000 0.868 112 T HN 0.161 nan 8.240 nan 0.000 0.444 113 F N 2.097 122.033 119.950 -0.023 0.000 2.126 113 F HA -0.173 4.357 4.527 0.004 0.000 0.299 113 F C 2.408 178.189 175.800 -0.032 0.000 1.096 113 F CA 1.336 59.321 58.000 -0.026 0.000 1.255 113 F CB -0.724 38.260 39.000 -0.026 0.000 0.997 113 F HN 0.067 nan 8.300 nan 0.000 0.479 114 T N 0.504 115.050 114.554 -0.012 0.000 2.812 114 T HA -0.116 4.236 4.350 0.003 0.000 0.264 114 T C 1.992 176.612 174.700 -0.133 0.000 1.042 114 T CA 1.467 63.504 62.100 -0.105 0.000 1.140 114 T CB -0.068 68.795 68.868 -0.008 0.000 0.870 114 T HN 0.141 nan 8.240 nan 0.000 0.445 115 M N 0.638 120.190 119.600 -0.079 0.000 2.334 115 M HA 0.148 4.630 4.480 0.003 0.000 0.266 115 M C 1.728 177.951 176.300 -0.130 0.000 1.082 115 M CA 1.364 56.618 55.300 -0.077 0.000 1.141 115 M CB -0.545 32.038 32.600 -0.029 0.000 1.380 115 M HN 0.340 nan 8.290 nan 0.000 0.440 116 E N -0.712 119.407 120.200 -0.136 0.000 2.354 116 E HA 0.344 4.695 4.350 0.003 0.000 0.203 116 E C 0.973 177.466 176.600 -0.178 0.000 0.841 116 E CA 0.337 56.647 56.400 -0.150 0.000 1.046 116 E CB 0.586 30.227 29.700 -0.099 0.000 1.040 116 E HN 0.433 nan 8.360 nan 0.000 0.504 117 G N 1.501 110.155 108.800 -0.243 0.000 2.642 117 G HA2 -0.253 3.709 3.960 0.003 0.000 0.231 117 G HA3 -0.253 3.709 3.960 0.003 0.000 0.231 117 G C -0.550 174.296 174.900 -0.090 0.000 1.338 117 G CA -0.132 44.748 45.100 -0.366 0.000 0.883 117 G HN 0.179 nan 8.290 nan 0.000 0.570 118 E N -0.585 119.599 120.200 -0.028 0.000 2.433 118 E HA 0.611 4.963 4.350 0.003 0.000 0.273 118 E C -0.423 176.228 176.600 0.084 0.000 0.950 118 E CA -1.198 55.262 56.400 0.099 0.000 0.796 118 E CB 1.325 31.163 29.700 0.230 0.000 1.330 118 E HN 0.401 nan 8.360 nan 0.000 0.455 119 R N 0.586 121.150 120.500 0.107 0.000 2.368 119 R HA 0.403 4.745 4.340 0.003 0.000 0.302 119 R C -0.421 175.948 176.300 0.116 0.000 1.002 119 R CA -0.535 55.632 56.100 0.111 0.000 0.929 119 R CB 1.327 31.704 30.300 0.128 0.000 1.073 119 R HN 0.386 nan 8.270 nan 0.000 0.464 120 S N 3.907 119.687 115.700 0.133 0.000 2.572 120 S HA 0.176 4.648 4.470 0.003 0.000 0.279 120 S C -1.988 172.691 174.600 0.131 0.000 1.341 120 S CA -0.713 57.585 58.200 0.163 0.000 1.043 120 S CB 0.352 63.734 63.200 0.303 0.000 0.887 120 S HN 0.318 nan 8.310 nan 0.000 0.516 121 P HA 0.187 nan 4.420 nan 0.000 0.269 121 P C 0.236 177.566 177.300 0.050 0.000 1.215 121 P CA 0.160 63.301 63.100 0.068 0.000 0.780 121 P CB 0.188 31.920 31.700 0.053 0.000 0.898 122 N N 1.133 119.855 118.700 0.036 0.000 2.829 122 N HA -0.194 4.548 4.740 0.003 0.000 0.250 122 N C -0.510 175.003 175.510 0.005 0.000 1.090 122 N CA 1.219 54.278 53.050 0.016 0.000 0.781 122 N CB -1.882 36.607 38.487 0.003 0.000 1.124 122 N HN 0.669 nan 8.380 nan 0.000 0.559 123 E N -1.292 118.922 120.200 0.024 0.000 2.586 123 E HA -0.330 4.022 4.350 0.003 0.000 0.259 123 E C 0.574 177.155 176.600 -0.031 0.000 1.107 123 E CA 0.916 57.325 56.400 0.014 0.000 0.754 123 E CB -1.114 28.590 29.700 0.007 0.000 1.335 123 E HN 0.726 nan 8.360 nan 0.000 0.411 124 E N -0.634 119.535 120.200 -0.052 0.000 2.204 124 E HA -0.118 4.234 4.350 0.003 0.000 0.194 124 E C -0.068 176.274 176.600 -0.430 0.000 0.989 124 E CA 1.003 57.256 56.400 -0.244 0.000 0.824 124 E CB 0.307 29.838 29.700 -0.282 0.000 0.756 124 E HN 0.360 nan 8.360 nan 0.000 0.477 125 Y N -0.768 119.511 120.300 -0.036 0.000 2.562 125 Y HA 0.166 4.717 4.550 0.003 0.000 0.345 125 Y C 0.294 176.145 175.900 -0.082 0.000 1.045 125 Y CA -1.046 57.014 58.100 -0.066 0.000 1.028 125 Y CB 1.815 40.232 38.460 -0.071 0.000 1.297 125 Y HN -0.170 nan 8.280 nan 0.000 0.463 126 T N -1.435 113.148 114.554 0.049 0.000 2.766 126 T HA -0.008 4.343 4.350 0.003 0.000 0.295 126 T C 1.062 175.681 174.700 -0.134 0.000 1.024 126 T CA -0.524 61.533 62.100 -0.072 0.000 1.018 126 T CB 0.595 69.363 68.868 -0.166 0.000 1.002 126 T HN 0.929 nan 8.240 nan 0.000 0.532 127 W N 1.509 122.638 121.300 -0.284 0.000 2.436 127 W HA -0.035 4.626 4.660 0.003 0.000 0.284 127 W C 1.243 177.605 176.519 -0.262 0.000 1.225 127 W CA 1.081 58.225 57.345 -0.334 0.000 1.271 127 W CB -0.707 28.359 29.460 -0.657 0.000 1.114 127 W HN 0.943 nan 8.180 nan 0.000 0.559 128 E N 0.708 120.117 120.200 -1.317 0.000 2.427 128 E HA -0.118 4.234 4.350 0.003 0.000 0.196 128 E C 1.251 177.375 176.600 -0.794 0.000 1.028 128 E CA 1.131 56.680 56.400 -1.418 0.000 0.864 128 E CB -0.207 28.439 29.700 -1.756 0.000 0.813 128 E HN 0.297 nan 8.360 nan 0.000 0.514 129 E N 0.742 120.640 120.200 -0.504 0.000 2.490 129 E HA 0.020 4.372 4.350 0.003 0.000 0.209 129 E C -0.238 176.120 176.600 -0.404 0.000 0.971 129 E CA -0.203 55.996 56.400 -0.336 0.000 0.988 129 E CB 0.452 30.064 29.700 -0.147 0.000 1.029 129 E HN 0.073 nan 8.360 nan 0.000 0.496 130 D N 1.055 121.234 120.400 -0.368 0.000 2.472 130 D HA -0.049 4.593 4.640 0.003 0.000 0.248 130 D C -1.720 174.298 176.300 -0.470 0.000 1.174 130 D CA -1.164 52.545 54.000 -0.485 0.000 0.883 130 D CB 1.260 41.958 40.800 -0.170 0.000 1.149 130 D HN 0.023 nan 8.370 nan 0.000 0.488 131 P HA -0.048 nan 4.420 nan 0.000 0.228 131 P C 1.181 178.362 177.300 -0.199 0.000 1.151 131 P CA 0.706 63.602 63.100 -0.340 0.000 0.770 131 P CB 0.231 31.749 31.700 -0.302 0.000 0.786 132 L N -2.053 119.072 121.223 -0.163 0.000 2.567 132 L HA 0.218 4.560 4.340 0.003 0.000 0.225 132 L C 1.108 177.849 176.870 -0.216 0.000 1.119 132 L CA -0.480 54.303 54.840 -0.094 0.000 0.871 132 L CB -0.617 41.483 42.059 0.070 0.000 1.036 132 L HN -0.140 nan 8.230 nan 0.000 0.459 133 A N 0.715 123.423 122.820 -0.187 0.000 2.565 133 A HA 0.402 4.724 4.320 0.003 0.000 0.237 133 A C 0.824 178.254 177.584 -0.257 0.000 1.053 133 A CA 0.673 52.606 52.037 -0.174 0.000 0.755 133 A CB -0.005 18.922 19.000 -0.121 0.000 0.980 133 A HN 0.300 nan 8.150 nan 0.000 0.506 134 G N 0.420 109.063 108.800 -0.261 0.000 2.695 134 G HA2 0.437 4.398 3.960 0.003 0.000 0.213 134 G HA3 0.437 4.398 3.960 0.003 0.000 0.213 134 G C 0.920 175.715 174.900 -0.176 0.000 1.406 134 G CA -0.177 44.759 45.100 -0.273 0.000 1.049 134 G HN 0.597 nan 8.290 nan 0.000 0.573 135 I N -0.135 120.357 120.570 -0.130 0.000 2.233 135 I HA -0.058 4.114 4.170 0.003 0.000 0.243 135 I C 2.666 178.737 176.117 -0.077 0.000 1.093 135 I CA 0.730 62.001 61.300 -0.049 0.000 1.380 135 I CB -0.157 37.836 38.000 -0.013 0.000 1.067 135 I HN 0.320 nan 8.210 nan 0.000 0.413 136 I N 1.318 121.789 120.570 -0.164 0.000 2.099 136 I HA -0.212 3.960 4.170 0.003 0.000 0.239 136 I C -0.272 175.740 176.117 -0.174 0.000 1.066 136 I CA 1.740 62.873 61.300 -0.278 0.000 1.324 136 I CB -1.782 35.873 38.000 -0.575 0.000 1.037 136 I HN 0.178 nan 8.210 nan 0.000 0.401 137 P HA -0.155 nan 4.420 nan 0.000 0.217 137 P C 1.475 178.858 177.300 0.138 0.000 1.150 137 P CA 1.610 64.752 63.100 0.070 0.000 0.832 137 P CB -0.202 31.582 31.700 0.140 0.000 0.787 138 R N -0.520 119.943 120.500 -0.061 0.000 2.073 138 R HA -0.069 4.273 4.340 0.003 0.000 0.234 138 R C 2.501 178.705 176.300 -0.161 0.000 1.134 138 R CA 2.057 58.001 56.100 -0.260 0.000 0.952 138 R CB -1.363 28.514 30.300 -0.706 0.000 0.850 138 R HN 0.202 nan 8.270 nan 0.000 0.433 139 T N 1.734 116.267 114.554 -0.036 0.000 2.635 139 T HA -0.156 4.195 4.350 0.003 0.000 0.267 139 T C 1.895 176.675 174.700 0.134 0.000 1.040 139 T CA 1.368 63.531 62.100 0.105 0.000 1.156 139 T CB -0.255 68.682 68.868 0.116 0.000 0.863 139 T HN 0.129 nan 8.240 nan 0.000 0.430 140 L N 0.034 121.365 121.223 0.179 0.000 2.083 140 L HA -0.130 4.211 4.340 0.003 0.000 0.209 140 L C 2.679 179.786 176.870 0.396 0.000 1.083 140 L CA 1.436 56.436 54.840 0.267 0.000 0.752 140 L CB -0.683 41.569 42.059 0.321 0.000 0.899 140 L HN 0.449 nan 8.230 nan 0.000 0.433 141 H N -0.214 119.052 119.070 0.326 0.000 2.321 141 H HA -0.163 4.395 4.556 0.003 0.000 0.300 141 H C 2.206 177.647 175.328 0.188 0.000 1.087 141 H CA 1.490 57.723 56.048 0.307 0.000 1.319 141 H CB 0.347 30.170 29.762 0.103 0.000 1.379 141 H HN 0.272 nan 8.280 nan 0.000 0.501 142 Q N 0.906 120.776 119.800 0.117 0.000 2.084 142 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 142 Q C 2.781 178.767 176.000 -0.025 0.000 0.978 142 Q CA 0.907 56.737 55.803 0.045 0.000 0.844 142 Q CB -0.392 28.438 28.738 0.153 0.000 0.898 142 Q HN 0.580 nan 8.270 nan 0.000 0.426 143 I N -0.153 120.390 120.570 -0.044 0.000 2.151 143 I HA -0.318 3.853 4.170 0.003 0.000 0.243 143 I C 1.846 177.746 176.117 -0.361 0.000 1.080 143 I CA 1.382 62.546 61.300 -0.227 0.000 1.339 143 I CB -0.320 37.496 38.000 -0.307 0.000 1.039 143 I HN 0.107 nan 8.210 nan 0.000 0.409 144 F N 0.535 120.442 119.950 -0.072 0.000 2.186 144 F HA -0.188 4.340 4.527 0.003 0.000 0.299 144 F C 2.534 178.259 175.800 -0.125 0.000 1.090 144 F CA 1.410 59.381 58.000 -0.047 0.000 1.307 144 F CB -0.538 38.502 39.000 0.067 0.000 1.019 144 F HN 0.036 nan 8.300 nan 0.000 0.489 145 E N 0.483 120.665 120.200 -0.030 0.000 2.150 145 E HA -0.157 4.195 4.350 0.003 0.000 0.193 145 E C 1.944 178.505 176.600 -0.065 0.000 0.985 145 E CA 1.181 57.534 56.400 -0.079 0.000 0.814 145 E CB -0.023 29.584 29.700 -0.156 0.000 0.752 145 E HN 0.264 nan 8.360 nan 0.000 0.466 146 K N -0.551 119.787 120.400 -0.104 0.000 2.116 146 K HA 0.036 4.358 4.320 0.003 0.000 0.203 146 K C 1.817 178.321 176.600 -0.160 0.000 1.052 146 K CA 0.865 57.086 56.287 -0.111 0.000 0.952 146 K CB 0.180 32.613 32.500 -0.112 0.000 0.729 146 K HN 0.197 nan 8.250 nan 0.000 0.446 147 L N 0.178 121.223 121.223 -0.298 0.000 2.463 147 L HA 0.074 4.416 4.340 0.003 0.000 0.219 147 L C 0.635 177.406 176.870 -0.164 0.000 1.088 147 L CA 0.066 54.652 54.840 -0.422 0.000 0.849 147 L CB 0.105 41.479 42.059 -1.141 0.000 1.012 147 L HN -0.058 nan 8.230 nan 0.000 0.468 148 T N 1.672 116.222 114.554 -0.006 0.000 2.829 148 T HA -0.049 4.303 4.350 0.003 0.000 0.293 148 T C 0.156 174.939 174.700 0.138 0.000 0.970 148 T CA 0.199 62.434 62.100 0.225 0.000 1.168 148 T CB -0.018 68.993 68.868 0.237 0.000 0.911 148 T HN 0.259 nan 8.240 nan 0.000 0.535 149 D N 3.087 123.589 120.400 0.170 0.000 2.733 149 D HA -0.184 4.458 4.640 0.003 0.000 0.232 149 D C 0.367 176.707 176.300 0.068 0.000 1.161 149 D CA 0.625 54.690 54.000 0.108 0.000 0.653 149 D CB -0.800 40.051 40.800 0.085 0.000 1.052 149 D HN 0.622 nan 8.370 nan 0.000 0.424 150 N N -0.249 118.484 118.700 0.056 0.000 2.453 150 N HA 0.270 5.012 4.740 0.003 0.000 0.270 150 N C 1.076 176.605 175.510 0.031 0.000 1.195 150 N CA 0.563 53.629 53.050 0.026 0.000 0.902 150 N CB 0.765 39.249 38.487 -0.005 0.000 1.186 150 N HN 0.402 nan 8.380 nan 0.000 0.510 151 G N 1.080 109.910 108.800 0.050 0.000 2.225 151 G HA2 -0.219 3.743 3.960 0.003 0.000 0.264 151 G HA3 -0.219 3.743 3.960 0.003 0.000 0.264 151 G C -0.238 174.699 174.900 0.061 0.000 1.060 151 G CA 0.180 45.309 45.100 0.049 0.000 0.833 151 G HN 0.272 nan 8.290 nan 0.000 0.498 152 T N 0.169 114.783 114.554 0.101 0.000 3.031 152 T HA 0.479 4.831 4.350 0.003 0.000 0.305 152 T C -0.322 174.538 174.700 0.268 0.000 0.985 152 T CA -0.715 61.469 62.100 0.141 0.000 1.008 152 T CB 1.677 70.597 68.868 0.086 0.000 1.005 152 T HN 0.390 nan 8.240 nan 0.000 0.444 153 E N 2.881 123.202 120.200 0.200 0.000 2.313 153 E HA 0.620 4.971 4.350 0.003 0.000 0.276 153 E C -0.464 176.300 176.600 0.272 0.000 1.031 153 E CA -0.595 55.913 56.400 0.180 0.000 0.857 153 E CB 0.734 30.476 29.700 0.071 0.000 1.040 153 E HN 0.646 nan 8.360 nan 0.000 0.408 154 F N -0.994 118.984 119.950 0.048 0.000 2.693 154 F HA 0.640 5.169 4.527 0.003 0.000 0.309 154 F C -1.068 174.767 175.800 0.057 0.000 1.129 154 F CA -1.057 56.968 58.000 0.042 0.000 0.948 154 F CB 1.277 40.279 39.000 0.004 0.000 1.315 154 F HN 0.352 nan 8.300 nan 0.000 0.447 155 S N 0.938 116.682 115.700 0.074 0.000 2.548 155 S HA 0.879 5.351 4.470 0.003 0.000 0.286 155 S C -1.726 172.955 174.600 0.136 0.000 1.098 155 S CA -0.754 57.439 58.200 -0.012 0.000 0.930 155 S CB 1.739 64.921 63.200 -0.030 0.000 1.070 155 S HN 0.893 nan 8.310 nan 0.000 0.480 156 V N 2.413 122.383 119.914 0.093 0.000 2.448 156 V HA 0.554 4.675 4.120 0.003 0.000 0.295 156 V C -0.417 175.710 176.094 0.056 0.000 1.025 156 V CA -0.655 61.700 62.300 0.092 0.000 0.859 156 V CB 1.366 33.226 31.823 0.061 0.000 0.988 156 V HN 0.919 nan 8.190 nan 0.000 0.431 157 K N 3.571 124.002 120.400 0.051 0.000 2.259 157 K HA 0.833 5.155 4.320 0.003 0.000 0.252 157 K C -0.941 175.649 176.600 -0.016 0.000 0.936 157 K CA -0.786 55.507 56.287 0.010 0.000 0.810 157 K CB 2.704 35.213 32.500 0.015 0.000 1.143 157 K HN 0.595 nan 8.250 nan 0.000 0.427 158 V N -1.405 118.469 119.914 -0.067 0.000 2.864 158 V HA 0.818 4.940 4.120 0.003 0.000 0.314 158 V C -0.496 175.438 176.094 -0.267 0.000 1.073 158 V CA -0.637 61.541 62.300 -0.203 0.000 0.956 158 V CB 1.642 33.360 31.823 -0.174 0.000 1.023 158 V HN 0.933 nan 8.190 nan 0.000 0.435 159 S N 3.256 118.701 115.700 -0.425 0.000 2.607 159 S HA 0.873 5.345 4.470 0.003 0.000 0.273 159 S C -1.542 172.783 174.600 -0.458 0.000 1.148 159 S CA -0.763 57.236 58.200 -0.334 0.000 0.833 159 S CB 1.931 65.028 63.200 -0.172 0.000 1.130 159 S HN 1.743 nan 8.310 nan 0.000 0.470 160 L N 1.838 122.917 121.223 -0.241 0.000 2.441 160 L HA 0.798 5.140 4.340 0.003 0.000 0.270 160 L C -1.885 174.991 176.870 0.011 0.000 0.973 160 L CA -0.609 54.163 54.840 -0.114 0.000 0.842 160 L CB 1.502 43.558 42.059 -0.004 0.000 1.239 160 L HN 0.901 nan 8.230 nan 0.000 0.406 161 L N 4.372 125.623 121.223 0.046 0.000 2.356 161 L HA 0.664 5.006 4.340 0.003 0.000 0.277 161 L C -0.952 176.009 176.870 0.153 0.000 0.996 161 L CA 0.132 55.025 54.840 0.088 0.000 0.822 161 L CB 1.765 43.853 42.059 0.048 0.000 1.256 161 L HN 0.683 nan 8.230 nan 0.000 0.413 162 E N 5.729 126.071 120.200 0.236 0.000 2.256 162 E HA 0.553 4.905 4.350 0.003 0.000 0.267 162 E C -1.214 175.619 176.600 0.388 0.000 0.892 162 E CA -0.727 55.854 56.400 0.302 0.000 0.775 162 E CB 2.769 32.677 29.700 0.346 0.000 1.207 162 E HN 0.512 nan 8.360 nan 0.000 0.420 163 I N 2.305 123.085 120.570 0.351 0.000 2.433 163 I HA 0.381 4.553 4.170 0.003 0.000 0.292 163 I C -1.254 175.111 176.117 0.415 0.000 1.001 163 I CA -1.013 60.505 61.300 0.363 0.000 1.119 163 I CB 1.202 39.363 38.000 0.268 0.000 1.289 163 I HN 0.518 nan 8.210 nan 0.000 0.438 164 Y N 6.494 127.004 120.300 0.350 0.000 2.358 164 Y HA 0.227 4.779 4.550 0.002 0.000 0.324 164 Y C 0.379 176.440 175.900 0.268 0.000 1.123 164 Y CA -0.850 57.402 58.100 0.254 0.000 1.067 164 Y CB 1.261 39.899 38.460 0.297 0.000 1.230 164 Y HN 0.765 nan 8.280 nan 0.000 0.429 165 N N 4.799 123.327 118.700 -0.286 0.000 2.727 165 N HA -0.227 4.515 4.740 0.003 0.000 0.249 165 N C -0.561 174.982 175.510 0.056 0.000 1.048 165 N CA 1.133 54.111 53.050 -0.121 0.000 0.714 165 N CB -0.239 38.216 38.487 -0.054 0.000 0.959 165 N HN 0.918 nan 8.380 nan 0.000 0.544 166 E N -1.722 118.519 120.200 0.068 0.000 2.883 166 E HA -0.218 4.134 4.350 0.003 0.000 0.271 166 E C -0.733 175.895 176.600 0.048 0.000 1.049 166 E CA 1.414 57.849 56.400 0.057 0.000 0.817 166 E CB -1.280 28.434 29.700 0.024 0.000 1.407 166 E HN 0.755 nan 8.360 nan 0.000 0.434 167 E N -0.317 119.944 120.200 0.101 0.000 2.244 167 E HA 0.616 4.968 4.350 0.003 0.000 0.266 167 E C 0.154 176.628 176.600 -0.211 0.000 0.914 167 E CA -0.864 55.494 56.400 -0.070 0.000 0.794 167 E CB 1.636 31.300 29.700 -0.060 0.000 1.210 167 E HN -0.025 nan 8.360 nan 0.000 0.414 168 L N 2.378 123.326 121.223 -0.459 0.000 2.317 168 L HA 0.561 4.902 4.340 0.003 0.000 0.281 168 L C -0.909 175.583 176.870 -0.630 0.000 1.024 168 L CA -0.624 54.022 54.840 -0.323 0.000 0.810 168 L CB 0.525 42.489 42.059 -0.158 0.000 1.240 168 L HN 0.438 nan 8.230 nan 0.000 0.427 169 F N 0.312 120.318 119.950 0.094 0.000 2.576 169 F HA 0.341 4.870 4.527 0.003 0.000 0.313 169 F C -0.215 175.623 175.800 0.063 0.000 1.078 169 F CA -0.878 57.169 58.000 0.079 0.000 0.921 169 F CB 1.927 40.991 39.000 0.106 0.000 1.232 169 F HN 0.314 nan 8.300 nan 0.000 0.459 170 D N 2.656 123.183 120.400 0.212 0.000 2.441 170 D HA 0.244 4.885 4.640 0.003 0.000 0.231 170 D C 0.193 176.560 176.300 0.111 0.000 1.073 170 D CA -0.211 53.860 54.000 0.117 0.000 0.850 170 D CB 1.186 42.024 40.800 0.064 0.000 1.062 170 D HN 0.368 nan 8.370 nan 0.000 0.524 171 L N 3.619 124.904 121.223 0.103 0.000 2.599 171 L HA 0.115 4.456 4.340 0.003 0.000 0.230 171 L C 1.459 178.351 176.870 0.037 0.000 1.141 171 L CA 0.544 55.427 54.840 0.073 0.000 0.877 171 L CB -0.233 41.884 42.059 0.098 0.000 1.009 171 L HN 0.568 nan 8.230 nan 0.000 0.447 172 L N -1.136 120.099 121.223 0.020 0.000 2.817 172 L HA 0.159 4.501 4.340 0.003 0.000 0.248 172 L C 0.763 177.631 176.870 -0.004 0.000 1.133 172 L CA -0.157 54.683 54.840 0.001 0.000 0.935 172 L CB 0.287 42.333 42.059 -0.022 0.000 1.266 172 L HN 0.144 nan 8.230 nan 0.000 0.535 173 N N 2.720 121.422 118.700 0.004 0.000 2.406 173 N HA 0.052 4.794 4.740 0.003 0.000 0.265 173 N C -1.673 173.838 175.510 0.002 0.000 1.203 173 N CA -1.565 51.487 53.050 0.003 0.000 0.945 173 N CB 1.105 39.598 38.487 0.011 0.000 1.165 173 N HN -0.022 nan 8.380 nan 0.000 0.485 174 P HA -0.001 nan 4.420 nan 0.000 0.245 174 P C 0.453 177.750 177.300 -0.004 0.000 1.212 174 P CA 0.522 63.618 63.100 -0.006 0.000 0.774 174 P CB 0.302 31.998 31.700 -0.007 0.000 0.999 175 S N -2.378 113.322 115.700 -0.000 0.000 2.603 175 S HA 0.207 4.679 4.470 0.003 0.000 0.232 175 S C 0.570 175.172 174.600 0.004 0.000 1.016 175 S CA -0.252 57.949 58.200 0.001 0.000 0.976 175 S CB -0.202 63.000 63.200 0.002 0.000 0.921 175 S HN 0.075 nan 8.310 nan 0.000 0.516 176 S N 1.780 117.484 115.700 0.007 0.000 2.600 176 S HA 0.548 5.020 4.470 0.003 0.000 0.300 176 S C -1.427 173.180 174.600 0.012 0.000 1.087 176 S CA -0.675 57.533 58.200 0.013 0.000 0.965 176 S CB 1.423 64.637 63.200 0.023 0.000 1.089 176 S HN 0.567 nan 8.310 nan 0.000 0.496 177 D N 1.710 122.119 120.400 0.015 0.000 2.229 177 D HA 0.161 4.802 4.640 0.003 0.000 0.249 177 D C 1.288 177.609 176.300 0.035 0.000 1.027 177 D CA -0.650 53.355 54.000 0.008 0.000 0.923 177 D CB 1.254 42.050 40.800 -0.007 0.000 1.174 177 D HN 0.298 nan 8.370 nan 0.000 0.443 178 V N 1.588 121.507 119.914 0.008 0.000 3.133 178 V HA -0.253 3.869 4.120 0.003 0.000 0.273 178 V C 1.699 177.849 176.094 0.094 0.000 1.195 178 V CA 2.479 64.789 62.300 0.017 0.000 1.194 178 V CB -1.332 30.395 31.823 -0.160 0.000 0.816 178 V HN 0.746 nan 8.190 nan 0.000 0.548 179 S N -2.757 113.022 115.700 0.133 0.000 2.780 179 S HA 0.252 4.724 4.470 0.003 0.000 0.248 179 S C 0.199 174.922 174.600 0.205 0.000 1.036 179 S CA -0.489 57.821 58.200 0.183 0.000 1.061 179 S CB 0.249 63.479 63.200 0.050 0.000 1.037 179 S HN 0.547 nan 8.310 nan 0.000 0.584 180 E N 2.187 122.488 120.200 0.169 0.000 2.052 180 E HA 0.352 4.704 4.350 0.003 0.000 0.283 180 E C -0.415 176.221 176.600 0.060 0.000 1.071 180 E CA -0.271 56.186 56.400 0.095 0.000 0.851 180 E CB 0.530 30.267 29.700 0.062 0.000 1.066 180 E HN 0.314 nan 8.360 nan 0.000 0.396 181 R N 2.973 123.447 120.500 -0.043 0.000 2.410 181 R HA 0.370 4.712 4.340 0.003 0.000 0.288 181 R C -0.300 175.908 176.300 -0.153 0.000 1.051 181 R CA -0.395 55.559 56.100 -0.244 0.000 1.021 181 R CB 0.747 30.897 30.300 -0.250 0.000 1.032 181 R HN 0.415 nan 8.270 nan 0.000 0.481 182 L N 2.221 123.334 121.223 -0.183 0.000 2.379 182 L HA 0.340 4.682 4.340 0.003 0.000 0.269 182 L C 0.232 177.036 176.870 -0.110 0.000 1.084 182 L CA -0.730 54.054 54.840 -0.092 0.000 0.802 182 L CB 1.058 43.081 42.059 -0.060 0.000 1.175 182 L HN 0.429 nan 8.230 nan 0.000 0.448 183 Q N 1.790 121.553 119.800 -0.062 0.000 2.226 183 Q HA 0.600 4.942 4.340 0.003 0.000 0.256 183 Q C -0.798 175.086 176.000 -0.193 0.000 0.962 183 Q CA -0.511 55.184 55.803 -0.180 0.000 0.887 183 Q CB 2.674 31.277 28.738 -0.225 0.000 1.282 183 Q HN 0.508 nan 8.270 nan 0.000 0.449 184 M N 2.136 121.511 119.600 -0.375 0.000 2.383 184 M HA 0.584 5.066 4.480 0.003 0.000 0.325 184 M C -1.910 174.087 176.300 -0.505 0.000 1.092 184 M CA -0.402 54.751 55.300 -0.246 0.000 0.961 184 M CB 1.027 33.547 32.600 -0.134 0.000 1.672 184 M HN 0.581 nan 8.290 nan 0.000 0.438 185 F N 0.872 120.817 119.950 -0.010 0.000 2.603 185 F HA 0.483 5.012 4.527 0.004 0.000 0.317 185 F C -0.198 175.598 175.800 -0.006 0.000 1.066 185 F CA -0.805 57.191 58.000 -0.006 0.000 0.941 185 F CB 1.399 40.395 39.000 -0.007 0.000 1.291 185 F HN 0.474 nan 8.300 nan 0.000 0.472 186 D N 0.753 121.270 120.400 0.195 0.000 2.341 186 D HA 0.039 4.681 4.640 0.003 0.000 0.245 186 D C -0.881 175.476 176.300 0.095 0.000 1.106 186 D CA 0.134 54.199 54.000 0.107 0.000 0.905 186 D CB 1.168 42.011 40.800 0.073 0.000 1.202 186 D HN 0.380 nan 8.370 nan 0.000 0.426 187 D N 1.375 121.808 120.400 0.055 0.000 2.277 187 D HA 0.123 4.765 4.640 0.003 0.000 0.249 187 D C -1.647 174.665 176.300 0.019 0.000 1.134 187 D CA -1.968 52.051 54.000 0.032 0.000 0.863 187 D CB 1.825 42.637 40.800 0.020 0.000 1.143 187 D HN 0.017 nan 8.370 nan 0.000 0.458 188 P HA 0.045 nan 4.420 nan 0.000 0.227 188 P C 1.208 178.509 177.300 0.002 0.000 1.161 188 P CA 0.459 63.563 63.100 0.007 0.000 0.788 188 P CB 0.748 32.448 31.700 0.000 0.000 0.822 189 R N 0.316 120.815 120.500 -0.001 0.000 2.078 189 R HA 0.025 4.367 4.340 0.003 0.000 0.224 189 R C 0.736 177.035 176.300 -0.002 0.000 1.149 189 R CA 0.903 57.001 56.100 -0.002 0.000 0.916 189 R CB -0.934 29.364 30.300 -0.004 0.000 0.821 189 R HN 0.284 nan 8.270 nan 0.000 0.434 190 N N 2.609 121.307 118.700 -0.003 0.000 2.430 190 N HA 0.026 4.768 4.740 0.003 0.000 0.265 190 N C 0.279 175.785 175.510 -0.006 0.000 1.100 190 N CA 0.161 53.207 53.050 -0.006 0.000 0.961 190 N CB 1.217 39.698 38.487 -0.010 0.000 1.075 190 N HN 0.249 nan 8.380 nan 0.000 0.478 191 K N 1.581 121.976 120.400 -0.008 0.000 2.305 191 K HA -0.047 4.275 4.320 0.003 0.000 0.199 191 K C 1.523 178.109 176.600 -0.023 0.000 1.047 191 K CA 0.486 56.769 56.287 -0.006 0.000 0.976 191 K CB 0.285 32.784 32.500 -0.001 0.000 0.765 191 K HN 0.339 nan 8.250 nan 0.000 0.474 192 R N 1.434 121.909 120.500 -0.042 0.000 2.320 192 R HA 0.055 4.397 4.340 0.003 0.000 0.211 192 R C 0.094 176.348 176.300 -0.076 0.000 0.931 192 R CA -0.000 56.049 56.100 -0.085 0.000 1.071 192 R CB 0.151 30.391 30.300 -0.100 0.000 1.025 192 R HN 0.160 nan 8.270 nan 0.000 0.495 193 G N -0.318 108.460 108.800 -0.038 0.000 2.568 193 G HA2 0.527 4.489 3.960 0.003 0.000 0.313 193 G HA3 0.527 4.489 3.960 0.003 0.000 0.313 193 G C -1.128 173.771 174.900 -0.001 0.000 1.227 193 G CA -0.332 44.755 45.100 -0.022 0.000 0.979 193 G HN 0.140 nan 8.290 nan 0.000 0.486 194 V N -2.005 117.915 119.914 0.011 0.000 3.040 194 V HA 0.704 4.826 4.120 0.003 0.000 0.312 194 V C -0.735 175.392 176.094 0.055 0.000 1.115 194 V CA -1.293 61.030 62.300 0.038 0.000 0.998 194 V CB 2.040 33.879 31.823 0.027 0.000 1.042 194 V HN 0.582 nan 8.190 nan 0.000 0.433 195 I N 3.972 124.604 120.570 0.104 0.000 2.354 195 I HA 0.422 4.594 4.170 0.003 0.000 0.292 195 I C -0.346 175.867 176.117 0.160 0.000 0.989 195 I CA -0.517 60.851 61.300 0.114 0.000 1.188 195 I CB 1.610 39.675 38.000 0.109 0.000 1.342 195 I HN 0.504 nan 8.210 nan 0.000 0.457 196 I N 5.958 126.586 120.570 0.096 0.000 2.269 196 I HA 0.169 4.341 4.170 0.003 0.000 0.293 196 I C 0.715 176.892 176.117 0.100 0.000 1.106 196 I CA -0.478 60.874 61.300 0.086 0.000 1.248 196 I CB -0.057 37.965 38.000 0.037 0.000 1.444 196 I HN 0.535 nan 8.210 nan 0.000 0.497 197 K N 5.002 125.508 120.400 0.177 0.000 2.412 197 K HA 0.291 4.613 4.320 0.003 0.000 0.284 197 K C 1.075 177.723 176.600 0.081 0.000 1.046 197 K CA 0.798 57.171 56.287 0.143 0.000 0.999 197 K CB 0.357 33.010 32.500 0.255 0.000 0.941 197 K HN 0.897 nan 8.250 nan 0.000 0.474 198 G N 3.173 112.000 108.800 0.045 0.000 2.157 198 G HA2 -0.241 3.721 3.960 0.003 0.000 0.239 198 G HA3 -0.241 3.721 3.960 0.003 0.000 0.239 198 G C -0.328 174.583 174.900 0.019 0.000 0.982 198 G CA 0.027 45.144 45.100 0.028 0.000 0.650 198 G HN 0.564 nan 8.290 nan 0.000 0.527 199 L N 1.686 122.920 121.223 0.018 0.000 2.367 199 L HA 0.579 4.921 4.340 0.003 0.000 0.275 199 L C 0.413 177.281 176.870 -0.003 0.000 1.129 199 L CA -0.248 54.597 54.840 0.007 0.000 0.839 199 L CB 0.570 42.632 42.059 0.004 0.000 1.133 199 L HN 0.252 nan 8.230 nan 0.000 0.453 200 E N 4.390 124.585 120.200 -0.009 0.000 2.197 200 E HA 0.225 4.577 4.350 0.003 0.000 0.281 200 E C -0.888 175.689 176.600 -0.037 0.000 0.995 200 E CA -0.396 55.993 56.400 -0.018 0.000 0.808 200 E CB 0.940 30.633 29.700 -0.012 0.000 1.093 200 E HN 0.583 nan 8.360 nan 0.000 0.394 201 E N 3.660 123.839 120.200 -0.035 0.000 2.109 201 E HA 0.275 4.627 4.350 0.003 0.000 0.278 201 E C -0.304 176.270 176.600 -0.044 0.000 0.954 201 E CA -0.456 55.915 56.400 -0.047 0.000 0.779 201 E CB 1.207 30.888 29.700 -0.032 0.000 1.093 201 E HN 0.320 nan 8.360 nan 0.000 0.401 202 I N 2.469 123.006 120.570 -0.055 0.000 2.353 202 I HA 0.173 4.345 4.170 0.003 0.000 0.293 202 I C 0.501 176.580 176.117 -0.064 0.000 0.992 202 I CA -0.465 60.806 61.300 -0.047 0.000 1.268 202 I CB 1.326 39.304 38.000 -0.036 0.000 1.387 202 I HN 0.308 nan 8.210 nan 0.000 0.478 203 T N 5.840 120.328 114.554 -0.110 0.000 2.794 203 T HA 0.296 4.648 4.350 0.003 0.000 0.296 203 T C 0.256 174.784 174.700 -0.286 0.000 0.949 203 T CA -0.315 61.657 62.100 -0.212 0.000 1.101 203 T CB 1.123 69.794 68.868 -0.329 0.000 0.905 203 T HN 0.316 nan 8.240 nan 0.000 0.516 204 V N 5.101 124.943 119.914 -0.120 0.000 2.320 204 V HA 0.187 4.308 4.120 0.003 0.000 0.265 204 V C 0.702 176.834 176.094 0.064 0.000 1.048 204 V CA -0.495 61.822 62.300 0.028 0.000 0.865 204 V CB 0.170 32.169 31.823 0.292 0.000 1.043 204 V HN 0.933 nan 8.190 nan 0.000 0.474 205 H N 3.039 122.178 119.070 0.116 0.000 2.428 205 H HA 0.045 4.603 4.556 0.003 0.000 0.296 205 H C 0.838 176.179 175.328 0.022 0.000 1.062 205 H CA 1.438 57.524 56.048 0.063 0.000 1.350 205 H CB 0.231 29.996 29.762 0.006 0.000 1.403 205 H HN 0.836 nan 8.280 nan 0.000 0.533 206 N N -1.578 117.062 118.700 -0.100 0.000 3.020 206 N HA 0.071 4.813 4.740 0.003 0.000 0.248 206 N C 0.205 175.139 175.510 -0.960 0.000 1.480 206 N CA -0.816 51.881 53.050 -0.588 0.000 0.874 206 N CB 1.120 39.476 38.487 -0.217 0.000 1.433 206 N HN 0.014 nan 8.380 nan 0.000 0.530 207 K N -0.832 118.888 120.400 -1.133 0.000 2.152 207 K HA -0.153 4.169 4.320 0.003 0.000 0.206 207 K C -0.202 176.414 176.600 0.027 0.000 1.048 207 K CA 2.084 58.100 56.287 -0.452 0.000 0.933 207 K CB -0.511 31.937 32.500 -0.087 0.000 0.721 207 K HN 0.539 nan 8.250 nan 0.000 0.447 208 D N 1.036 121.429 120.400 -0.011 0.000 2.403 208 D HA -0.091 4.550 4.640 0.003 0.000 0.227 208 D C 0.936 177.282 176.300 0.077 0.000 0.995 208 D CA 0.884 54.943 54.000 0.099 0.000 0.928 208 D CB 0.137 40.972 40.800 0.058 0.000 0.887 208 D HN 0.506 nan 8.370 nan 0.000 0.529 209 E N -0.357 119.856 120.200 0.023 0.000 2.460 209 E HA 0.047 4.399 4.350 0.003 0.000 0.200 209 E C 1.658 178.262 176.600 0.008 0.000 1.011 209 E CA -0.100 56.318 56.400 0.031 0.000 0.912 209 E CB 0.636 30.365 29.700 0.049 0.000 0.953 209 E HN 0.105 nan 8.360 nan 0.000 0.494 210 V N 0.858 120.776 119.914 0.007 0.000 2.261 210 V HA -0.293 3.828 4.120 0.003 0.000 0.246 210 V C 1.950 177.885 176.094 -0.265 0.000 1.047 210 V CA 1.857 64.119 62.300 -0.063 0.000 1.015 210 V CB -0.501 31.327 31.823 0.009 0.000 0.642 210 V HN 0.359 nan 8.190 nan 0.000 0.446 211 Y N 0.584 120.490 120.300 -0.656 0.000 2.097 211 Y HA -0.386 4.166 4.550 0.003 0.000 0.282 211 Y C 2.899 178.600 175.900 -0.332 0.000 1.152 211 Y CA 2.385 60.044 58.100 -0.734 0.000 1.136 211 Y CB -0.131 37.784 38.460 -0.908 0.000 0.975 211 Y HN 0.339 nan 8.280 nan 0.000 0.498 212 Q N 0.463 120.154 119.800 -0.181 0.000 2.152 212 Q HA -0.238 4.104 4.340 0.003 0.000 0.206 212 Q C 1.903 177.794 176.000 -0.182 0.000 0.985 212 Q CA 2.562 58.264 55.803 -0.168 0.000 0.863 212 Q CB -0.471 28.237 28.738 -0.049 0.000 0.904 212 Q HN 0.674 nan 8.270 nan 0.000 0.422 213 I N 0.315 120.804 120.570 -0.136 0.000 2.163 213 I HA -0.298 3.874 4.170 0.003 0.000 0.240 213 I C 2.254 178.314 176.117 -0.096 0.000 1.081 213 I CA 1.077 62.332 61.300 -0.075 0.000 1.353 213 I CB -0.348 37.648 38.000 -0.007 0.000 1.054 213 I HN 0.279 nan 8.210 nan 0.000 0.407 214 L N 0.311 121.436 121.223 -0.162 0.000 2.013 214 L HA -0.265 4.076 4.340 0.003 0.000 0.212 214 L C 2.508 179.222 176.870 -0.260 0.000 1.073 214 L CA 1.672 56.398 54.840 -0.191 0.000 0.753 214 L CB -0.962 40.924 42.059 -0.288 0.000 0.890 214 L HN 0.293 nan 8.230 nan 0.000 0.432 215 E N 0.405 120.346 120.200 -0.432 0.000 2.086 215 E HA -0.295 4.057 4.350 0.003 0.000 0.200 215 E C 2.207 178.703 176.600 -0.173 0.000 1.012 215 E CA 1.675 57.870 56.400 -0.342 0.000 0.812 215 E CB -0.088 29.376 29.700 -0.394 0.000 0.743 215 E HN 0.341 nan 8.360 nan 0.000 0.453 216 K N -0.007 120.313 120.400 -0.133 0.000 2.020 216 K HA -0.182 4.140 4.320 0.003 0.000 0.212 216 K C 2.125 178.693 176.600 -0.053 0.000 1.050 216 K CA 1.555 57.798 56.287 -0.075 0.000 0.929 216 K CB -0.665 31.804 32.500 -0.052 0.000 0.714 216 K HN 0.243 nan 8.250 nan 0.000 0.443 217 G N 0.331 109.110 108.800 -0.036 0.000 2.529 217 G HA2 -0.347 3.615 3.960 0.003 0.000 0.219 217 G HA3 -0.347 3.615 3.960 0.003 0.000 0.219 217 G C 1.588 176.480 174.900 -0.014 0.000 1.177 217 G CA 1.324 46.425 45.100 0.003 0.000 0.773 217 G HN 0.431 nan 8.290 nan 0.000 0.573 218 A N 0.941 123.732 122.820 -0.048 0.000 1.902 218 A HA 0.263 4.585 4.320 0.003 0.000 0.217 218 A C 2.814 180.370 177.584 -0.046 0.000 1.181 218 A CA 2.403 54.413 52.037 -0.045 0.000 0.623 218 A CB -0.735 18.221 19.000 -0.073 0.000 0.818 218 A HN 0.889 nan 8.150 nan 0.000 0.443 219 A N -0.565 122.220 122.820 -0.058 0.000 1.929 219 A HA -0.083 4.239 4.320 0.003 0.000 0.216 219 A C 2.123 179.668 177.584 -0.065 0.000 1.176 219 A CA 1.591 53.594 52.037 -0.058 0.000 0.628 219 A CB -0.343 18.623 19.000 -0.056 0.000 0.816 219 A HN 0.490 nan 8.150 nan 0.000 0.444 220 K N -0.539 119.826 120.400 -0.059 0.000 2.097 220 K HA -0.081 4.240 4.320 0.003 0.000 0.205 220 K C 2.256 178.785 176.600 -0.120 0.000 1.050 220 K CA 1.150 57.392 56.287 -0.075 0.000 0.938 220 K CB -0.175 32.298 32.500 -0.045 0.000 0.718 220 K HN 0.373 nan 8.250 nan 0.000 0.442 221 R N 0.155 120.607 120.500 -0.080 0.000 2.105 221 R HA -0.111 4.230 4.340 0.003 0.000 0.239 221 R C 2.276 178.495 176.300 -0.135 0.000 1.135 221 R CA 1.717 57.764 56.100 -0.089 0.000 0.967 221 R CB -0.395 29.921 30.300 0.027 0.000 0.861 221 R HN 0.216 nan 8.270 nan 0.000 0.442 222 T N -0.121 114.375 114.554 -0.097 0.000 2.652 222 T HA -0.201 4.150 4.350 0.003 0.000 0.267 222 T C 2.051 176.662 174.700 -0.148 0.000 1.039 222 T CA 2.062 64.104 62.100 -0.096 0.000 1.153 222 T CB -0.543 68.285 68.868 -0.067 0.000 0.863 222 T HN 0.519 nan 8.240 nan 0.000 0.428 223 T N 1.172 115.630 114.554 -0.160 0.000 2.788 223 T HA 0.001 4.353 4.350 0.003 0.000 0.268 223 T C 2.212 176.726 174.700 -0.310 0.000 1.044 223 T CA 1.361 63.349 62.100 -0.188 0.000 1.139 223 T CB -0.559 68.220 68.868 -0.147 0.000 0.867 223 T HN 0.335 nan 8.240 nan 0.000 0.454 224 A N 1.850 124.397 122.820 -0.456 0.000 1.902 224 A HA 0.299 4.621 4.320 0.003 0.000 0.217 224 A C 2.894 179.993 177.584 -0.809 0.000 1.181 224 A CA 2.046 53.580 52.037 -0.838 0.000 0.623 224 A CB -1.517 16.672 19.000 -1.351 0.000 0.818 224 A HN 0.877 nan 8.150 nan 0.000 0.443 225 A N -1.147 121.355 122.820 -0.530 0.000 1.978 225 A HA -0.103 4.219 4.320 0.003 0.000 0.220 225 A C 2.258 179.730 177.584 -0.187 0.000 1.170 225 A CA 2.326 54.219 52.037 -0.239 0.000 0.636 225 A CB -1.106 17.845 19.000 -0.082 0.000 0.810 225 A HN 0.447 nan 8.150 nan 0.000 0.448 226 T N -0.158 114.275 114.554 -0.201 0.000 2.812 226 T HA 0.017 4.369 4.350 0.003 0.000 0.264 226 T C 1.748 176.358 174.700 -0.151 0.000 1.042 226 T CA 0.905 62.921 62.100 -0.141 0.000 1.140 226 T CB -0.146 68.649 68.868 -0.122 0.000 0.870 226 T HN 0.229 nan 8.240 nan 0.000 0.445 227 L N -0.215 120.875 121.223 -0.221 0.000 2.156 227 L HA 0.286 4.628 4.340 0.003 0.000 0.208 227 L C 0.647 177.382 176.870 -0.225 0.000 1.095 227 L CA 1.297 56.008 54.840 -0.216 0.000 0.770 227 L CB -0.350 41.536 42.059 -0.289 0.000 0.914 227 L HN 0.353 nan 8.230 nan 0.000 0.439 228 M N 0.073 119.486 119.600 -0.312 0.000 2.326 228 M HA 0.267 4.749 4.480 0.003 0.000 0.306 228 M C -0.546 175.670 176.300 -0.141 0.000 1.054 228 M CA -0.600 54.496 55.300 -0.341 0.000 0.922 228 M CB 2.021 34.124 32.600 -0.827 0.000 1.632 228 M HN -0.081 nan 8.290 nan 0.000 0.436 229 N N 1.763 120.484 118.700 0.035 0.000 2.492 229 N HA 0.257 4.999 4.740 0.003 0.000 0.260 229 N C 0.498 176.117 175.510 0.182 0.000 1.215 229 N CA 0.425 53.538 53.050 0.106 0.000 0.923 229 N CB 0.850 39.408 38.487 0.119 0.000 1.092 229 N HN 0.940 nan 8.380 nan 0.000 0.448 230 A N 1.183 124.072 122.820 0.116 0.000 2.715 230 A HA -0.297 4.025 4.320 0.003 0.000 0.301 230 A C 1.242 178.920 177.584 0.156 0.000 1.515 230 A CA 1.169 53.270 52.037 0.107 0.000 0.816 230 A CB -2.486 16.558 19.000 0.073 0.000 1.004 230 A HN 0.832 nan 8.150 nan 0.000 0.483 231 Y N 1.306 121.613 120.300 0.012 0.000 2.139 231 Y HA -0.311 4.240 4.550 0.003 0.000 0.282 231 Y C 2.579 178.493 175.900 0.024 0.000 1.179 231 Y CA 3.026 61.119 58.100 -0.012 0.000 1.161 231 Y CB -0.200 38.132 38.460 -0.214 0.000 0.970 231 Y HN 0.873 nan 8.280 nan 0.000 0.511 232 S N -2.156 113.568 115.700 0.040 0.000 2.453 232 S HA -0.096 4.376 4.470 0.003 0.000 0.231 232 S C 1.902 176.444 174.600 -0.098 0.000 1.005 232 S CA 1.067 59.251 58.200 -0.027 0.000 0.949 232 S CB -0.337 62.893 63.200 0.051 0.000 0.774 232 S HN 0.362 nan 8.310 nan 0.000 0.510 233 S N 1.391 117.044 115.700 -0.078 0.000 2.456 233 S HA 0.241 4.713 4.470 0.003 0.000 0.224 233 S C 1.845 176.349 174.600 -0.160 0.000 1.035 233 S CA 0.058 58.198 58.200 -0.099 0.000 0.940 233 S CB -0.024 63.141 63.200 -0.059 0.000 0.799 233 S HN 0.535 nan 8.310 nan 0.000 0.508 234 R N 1.387 121.798 120.500 -0.148 0.000 2.308 234 R HA 0.200 4.542 4.340 0.003 0.000 0.202 234 R C 0.626 176.733 176.300 -0.322 0.000 0.898 234 R CA 0.093 56.071 56.100 -0.202 0.000 1.046 234 R CB 0.277 30.505 30.300 -0.121 0.000 1.026 234 R HN 0.339 nan 8.270 nan 0.000 0.512 235 S N 0.662 116.154 115.700 -0.346 0.000 2.601 235 S HA 0.200 4.672 4.470 0.003 0.000 0.271 235 S C -0.222 174.147 174.600 -0.384 0.000 1.305 235 S CA -0.614 57.365 58.200 -0.368 0.000 1.022 235 S CB 0.966 63.725 63.200 -0.734 0.000 0.940 235 S HN 0.148 nan 8.310 nan 0.000 0.525 236 H N 1.101 120.159 119.070 -0.020 0.000 2.469 236 H HA 0.555 5.113 4.556 0.004 0.000 0.342 236 H C -0.294 175.070 175.328 0.060 0.000 1.115 236 H CA -0.555 55.512 56.048 0.032 0.000 1.204 236 H CB 1.730 31.537 29.762 0.074 0.000 1.492 236 H HN 0.836 nan 8.280 nan 0.000 0.499 237 S N 1.557 117.364 115.700 0.178 0.000 2.500 237 S HA 0.509 4.981 4.470 0.003 0.000 0.301 237 S C -0.458 174.234 174.600 0.154 0.000 1.092 237 S CA -0.828 57.469 58.200 0.161 0.000 1.030 237 S CB 1.722 65.005 63.200 0.138 0.000 1.031 237 S HN 0.283 nan 8.310 nan 0.000 0.483 238 V N 3.791 123.786 119.914 0.134 0.000 2.326 238 V HA 0.432 4.553 4.120 0.003 0.000 0.281 238 V C -1.034 175.116 176.094 0.093 0.000 1.015 238 V CA -0.564 61.792 62.300 0.093 0.000 0.823 238 V CB 0.343 32.197 31.823 0.051 0.000 1.009 238 V HN 0.899 nan 8.190 nan 0.000 0.436 239 F N 3.664 123.618 119.950 0.006 0.000 2.391 239 F HA 0.596 5.125 4.527 0.003 0.000 0.359 239 F C 0.584 176.381 175.800 -0.005 0.000 1.122 239 F CA 0.262 58.266 58.000 0.006 0.000 1.120 239 F CB 1.262 40.265 39.000 0.005 0.000 1.142 239 F HN 0.409 nan 8.300 nan 0.000 0.483 240 S N 4.763 120.283 115.700 -0.299 0.000 2.449 240 S HA 0.653 5.125 4.470 0.003 0.000 0.310 240 S C -0.975 173.532 174.600 -0.156 0.000 1.096 240 S CA -0.661 57.461 58.200 -0.129 0.000 1.095 240 S CB 1.500 64.627 63.200 -0.123 0.000 1.007 240 S HN 0.392 nan 8.310 nan 0.000 0.474 241 V N 3.749 123.676 119.914 0.023 0.000 2.417 241 V HA 0.549 4.671 4.120 0.003 0.000 0.291 241 V C -0.015 176.091 176.094 0.019 0.000 1.024 241 V CA -0.587 61.745 62.300 0.053 0.000 0.861 241 V CB 1.705 33.607 31.823 0.131 0.000 0.985 241 V HN 0.855 nan 8.190 nan 0.000 0.436 242 T N 6.078 120.641 114.554 0.016 0.000 2.824 242 T HA 0.714 5.066 4.350 0.003 0.000 0.282 242 T C -0.423 174.300 174.700 0.038 0.000 0.993 242 T CA -0.224 61.881 62.100 0.009 0.000 0.967 242 T CB 1.276 70.158 68.868 0.022 0.000 0.960 242 T HN 0.447 nan 8.240 nan 0.000 0.441 243 I N 3.145 123.709 120.570 -0.010 0.000 2.410 243 I HA 0.326 4.498 4.170 0.003 0.000 0.286 243 I C -0.157 175.939 176.117 -0.035 0.000 1.009 243 I CA -0.869 60.450 61.300 0.032 0.000 1.111 243 I CB 1.259 39.257 38.000 -0.003 0.000 1.262 243 I HN 0.511 nan 8.210 nan 0.000 0.443 244 H N 7.548 126.650 119.070 0.053 0.000 2.519 244 H HA 0.574 5.131 4.556 0.003 0.000 0.316 244 H C -0.745 174.637 175.328 0.090 0.000 1.065 244 H CA -0.382 55.694 56.048 0.047 0.000 1.264 244 H CB 1.848 31.626 29.762 0.028 0.000 1.413 244 H HN 0.422 nan 8.280 nan 0.000 0.465 245 M N 2.867 122.559 119.600 0.153 0.000 2.326 245 M HA 0.260 4.741 4.480 0.003 0.000 0.306 245 M C -0.430 175.930 176.300 0.100 0.000 1.054 245 M CA -0.615 54.770 55.300 0.141 0.000 0.922 245 M CB 2.841 35.483 32.600 0.072 0.000 1.632 245 M HN 0.315 nan 8.290 nan 0.000 0.436 246 K N 3.302 123.766 120.400 0.107 0.000 2.521 246 K HA 0.304 4.625 4.320 0.003 0.000 0.248 246 K C -1.037 175.604 176.600 0.069 0.000 0.978 246 K CA -0.412 55.918 56.287 0.071 0.000 0.947 246 K CB 1.056 33.594 32.500 0.063 0.000 1.165 246 K HN 0.695 nan 8.250 nan 0.000 0.445 247 E N 2.197 122.425 120.200 0.047 0.000 2.197 247 E HA 0.231 4.583 4.350 0.003 0.000 0.281 247 E C -1.076 175.542 176.600 0.029 0.000 0.995 247 E CA -0.820 55.604 56.400 0.040 0.000 0.808 247 E CB 1.402 31.117 29.700 0.025 0.000 1.093 247 E HN 0.254 nan 8.360 nan 0.000 0.394 248 T N 3.578 118.151 114.554 0.032 0.000 2.762 248 T HA 0.163 4.515 4.350 0.003 0.000 0.303 248 T C 0.307 175.019 174.700 0.019 0.000 0.977 248 T CA -0.534 61.580 62.100 0.024 0.000 0.961 248 T CB 0.550 69.433 68.868 0.025 0.000 0.944 248 T HN 0.694 nan 8.240 nan 0.000 0.481 249 T N 0.823 115.385 114.554 0.013 0.000 2.791 249 T HA 0.064 4.416 4.350 0.003 0.000 0.323 249 T C 1.897 176.603 174.700 0.011 0.000 1.082 249 T CA -0.486 61.620 62.100 0.010 0.000 1.084 249 T CB 0.037 68.909 68.868 0.006 0.000 0.992 249 T HN 0.624 nan 8.240 nan 0.000 0.547 250 I N -1.186 119.390 120.570 0.010 0.000 2.530 250 I HA -0.095 4.077 4.170 0.003 0.000 0.257 250 I C 1.049 177.171 176.117 0.009 0.000 1.179 250 I CA 1.472 62.778 61.300 0.010 0.000 1.440 250 I CB -0.452 37.553 38.000 0.009 0.000 1.087 250 I HN 0.445 nan 8.210 nan 0.000 0.440 251 D N 1.330 121.735 120.400 0.008 0.000 2.349 251 D HA 0.144 4.786 4.640 0.003 0.000 0.215 251 D C 1.773 178.078 176.300 0.007 0.000 1.016 251 D CA 1.091 55.095 54.000 0.007 0.000 0.870 251 D CB 0.629 41.432 40.800 0.005 0.000 0.917 251 D HN 0.651 nan 8.370 nan 0.000 0.524 252 G N 1.714 110.519 108.800 0.009 0.000 2.144 252 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 252 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 252 G C 0.082 174.987 174.900 0.009 0.000 0.988 252 G CA -0.091 45.015 45.100 0.010 0.000 0.659 252 G HN 0.368 nan 8.290 nan 0.000 0.522 253 E N 0.929 121.134 120.200 0.008 0.000 2.313 253 E HA 0.396 4.748 4.350 0.003 0.000 0.276 253 E C -0.147 176.458 176.600 0.008 0.000 1.031 253 E CA -0.498 55.906 56.400 0.006 0.000 0.857 253 E CB 0.389 30.092 29.700 0.004 0.000 1.040 253 E HN 0.320 nan 8.360 nan 0.000 0.408 254 E N 5.040 125.245 120.200 0.008 0.000 2.081 254 E HA 0.213 4.565 4.350 0.003 0.000 0.281 254 E C -0.548 176.057 176.600 0.008 0.000 0.986 254 E CA -0.326 56.081 56.400 0.012 0.000 0.796 254 E CB 0.964 30.672 29.700 0.013 0.000 1.085 254 E HN 0.457 nan 8.360 nan 0.000 0.398 255 L N 2.596 123.824 121.223 0.009 0.000 2.296 255 L HA 0.399 4.741 4.340 0.003 0.000 0.286 255 L C -0.233 176.641 176.870 0.007 0.000 1.023 255 L CA -1.066 53.775 54.840 0.001 0.000 0.812 255 L CB 1.606 43.661 42.059 -0.007 0.000 1.223 255 L HN 0.151 nan 8.230 nan 0.000 0.421 256 V N 3.870 123.785 119.914 0.002 0.000 2.347 256 V HA 0.388 4.510 4.120 0.003 0.000 0.280 256 V C -0.092 175.994 176.094 -0.014 0.000 1.021 256 V CA -0.633 61.673 62.300 0.009 0.000 0.847 256 V CB 1.401 33.237 31.823 0.022 0.000 0.990 256 V HN 0.684 nan 8.190 nan 0.000 0.444 257 K N 5.222 125.611 120.400 -0.019 0.000 2.318 257 K HA 0.745 5.067 4.320 0.003 0.000 0.249 257 K C -1.241 175.307 176.600 -0.087 0.000 0.942 257 K CA -0.672 55.578 56.287 -0.062 0.000 0.808 257 K CB 2.860 35.320 32.500 -0.067 0.000 1.189 257 K HN 0.493 nan 8.250 nan 0.000 0.428 258 I N 1.617 122.103 120.570 -0.140 0.000 2.439 258 I HA 0.310 4.481 4.170 0.003 0.000 0.283 258 I C -0.131 175.884 176.117 -0.170 0.000 1.023 258 I CA -0.726 60.431 61.300 -0.238 0.000 1.100 258 I CB 2.045 39.855 38.000 -0.316 0.000 1.238 258 I HN 0.673 nan 8.210 nan 0.000 0.445 259 G N 5.396 114.111 108.800 -0.141 0.000 2.372 259 G HA2 0.485 4.446 3.960 0.003 0.000 0.323 259 G HA3 0.485 4.446 3.960 0.003 0.000 0.323 259 G C -0.970 173.893 174.900 -0.062 0.000 1.152 259 G CA -0.467 44.589 45.100 -0.073 0.000 0.906 259 G HN 0.445 nan 8.290 nan 0.000 0.460 260 K N 2.020 122.402 120.400 -0.029 0.000 2.413 260 K HA 0.422 4.744 4.320 0.003 0.000 0.257 260 K C -1.585 175.017 176.600 0.004 0.000 0.946 260 K CA -0.809 55.466 56.287 -0.019 0.000 0.823 260 K CB 2.009 34.493 32.500 -0.027 0.000 1.109 260 K HN 0.341 nan 8.250 nan 0.000 0.427 261 L N 4.305 125.536 121.223 0.014 0.000 2.305 261 L HA 0.390 4.732 4.340 0.003 0.000 0.284 261 L C -1.183 175.702 176.870 0.025 0.000 1.013 261 L CA -0.203 54.652 54.840 0.024 0.000 0.819 261 L CB 1.160 43.247 42.059 0.047 0.000 1.227 261 L HN 0.517 nan 8.230 nan 0.000 0.417 262 N N 5.606 124.299 118.700 -0.013 0.000 2.438 262 N HA 0.586 5.327 4.740 0.003 0.000 0.282 262 N C -1.334 174.151 175.510 -0.043 0.000 1.037 262 N CA -0.417 52.614 53.050 -0.032 0.000 0.942 262 N CB 1.218 39.646 38.487 -0.099 0.000 1.136 262 N HN 0.471 nan 8.380 nan 0.000 0.481 263 L N 2.463 123.710 121.223 0.039 0.000 2.316 263 L HA 0.503 4.845 4.340 0.003 0.000 0.280 263 L C -0.957 175.925 176.870 0.020 0.000 1.006 263 L CA -0.971 53.882 54.840 0.023 0.000 0.836 263 L CB 1.287 43.390 42.059 0.074 0.000 1.221 263 L HN 0.254 nan 8.230 nan 0.000 0.418 264 V N 1.453 121.328 119.914 -0.065 0.000 2.357 264 V HA 0.274 4.396 4.120 0.003 0.000 0.284 264 V C -0.500 175.655 176.094 0.102 0.000 1.018 264 V CA -0.505 61.785 62.300 -0.016 0.000 0.841 264 V CB 1.781 33.480 31.823 -0.206 0.000 0.991 264 V HN 0.593 nan 8.190 nan 0.000 0.437 265 D N 5.329 125.802 120.400 0.122 0.000 2.443 265 D HA 0.382 5.024 4.640 0.003 0.000 0.221 265 D C -0.089 176.297 176.300 0.144 0.000 1.097 265 D CA -0.182 53.886 54.000 0.112 0.000 0.865 265 D CB 0.905 41.745 40.800 0.067 0.000 1.034 265 D HN 0.390 nan 8.370 nan 0.000 0.511 266 L N 1.920 123.255 121.223 0.186 0.000 2.464 266 L HA 0.370 4.712 4.340 0.003 0.000 0.264 266 L C 1.210 178.065 176.870 -0.025 0.000 1.199 266 L CA -0.848 54.132 54.840 0.232 0.000 0.818 266 L CB 0.572 42.803 42.059 0.288 0.000 1.102 266 L HN 0.390 nan 8.230 nan 0.000 0.473 267 A N 1.326 123.993 122.820 -0.255 0.000 2.520 267 A HA 0.347 4.669 4.320 0.003 0.000 0.235 267 A C 0.713 178.138 177.584 -0.265 0.000 1.065 267 A CA 0.144 51.932 52.037 -0.414 0.000 0.764 267 A CB -0.182 18.407 19.000 -0.685 0.000 1.002 267 A HN 0.831 nan 8.150 nan 0.000 0.502 268 G N 0.652 109.309 108.800 -0.238 0.000 2.265 268 G HA2 0.309 4.270 3.960 0.003 0.000 0.240 268 G HA3 0.309 4.270 3.960 0.003 0.000 0.240 268 G C 1.020 175.756 174.900 -0.274 0.000 1.270 268 G CA 0.350 45.305 45.100 -0.241 0.000 0.901 268 G HN 1.456 nan 8.290 nan 0.000 0.507 269 S N 0.939 116.405 115.700 -0.390 0.000 2.562 269 S HA -0.007 4.465 4.470 0.003 0.000 0.221 269 S C 0.961 175.436 174.600 -0.208 0.000 0.975 269 S CA 0.306 58.262 58.200 -0.407 0.000 0.918 269 S CB -0.115 62.636 63.200 -0.748 0.000 0.772 269 S HN 0.796 nan 8.310 nan 0.000 0.531 270 E N 2.363 122.466 120.200 -0.163 0.000 2.415 270 E HA 0.126 4.478 4.350 0.003 0.000 0.262 270 E C -0.649 175.913 176.600 -0.063 0.000 1.038 270 E CA -0.131 56.212 56.400 -0.095 0.000 0.921 270 E CB 0.259 29.911 29.700 -0.080 0.000 0.950 270 E HN 0.465 nan 8.360 nan 0.000 0.438 288 I N 1.246 121.796 120.570 -0.033 0.000 2.412 288 I HA 0.401 4.573 4.170 0.003 0.000 0.296 288 I C -0.119 175.978 176.117 -0.034 0.000 0.987 288 I CA -1.175 60.111 61.300 -0.023 0.000 1.180 288 I CB 0.974 38.969 38.000 -0.008 0.000 1.340 288 I HN 0.344 nan 8.210 nan 0.000 0.455 289 N N 3.720 122.408 118.700 -0.020 0.000 2.602 289 N HA 0.072 4.814 4.740 0.003 0.000 0.238 289 N C 1.052 176.587 175.510 0.042 0.000 1.084 289 N CA -0.219 52.834 53.050 0.004 0.000 0.952 289 N CB 0.565 39.059 38.487 0.012 0.000 1.244 289 N HN 0.420 nan 8.380 nan 0.000 0.512 290 Q N 1.247 121.065 119.800 0.029 0.000 2.135 290 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 290 Q C 1.266 177.287 176.000 0.034 0.000 0.981 290 Q CA 1.754 57.574 55.803 0.028 0.000 0.856 290 Q CB -0.039 28.709 28.738 0.017 0.000 0.902 290 Q HN 0.533 nan 8.270 nan 0.000 0.425 291 S N -0.328 115.399 115.700 0.045 0.000 2.383 291 S HA -0.083 4.388 4.470 0.003 0.000 0.227 291 S C 1.554 176.150 174.600 -0.006 0.000 1.026 291 S CA 0.980 59.159 58.200 -0.036 0.000 0.981 291 S CB -0.284 62.782 63.200 -0.223 0.000 0.818 291 S HN 0.376 nan 8.310 nan 0.000 0.472 292 L N 1.655 122.959 121.223 0.133 0.000 2.072 292 L HA 0.145 4.486 4.340 0.003 0.000 0.205 292 L C 1.926 178.867 176.870 0.118 0.000 1.079 292 L CA 1.394 56.336 54.840 0.171 0.000 0.752 292 L CB -0.624 41.551 42.059 0.195 0.000 0.906 292 L HN 0.263 nan 8.230 nan 0.000 0.436 293 L N -1.160 120.113 121.223 0.083 0.000 2.012 293 L HA -0.257 4.085 4.340 0.003 0.000 0.210 293 L C 2.299 179.202 176.870 0.054 0.000 1.073 293 L CA 1.963 56.844 54.840 0.068 0.000 0.748 293 L CB -1.044 41.041 42.059 0.044 0.000 0.891 293 L HN 0.274 nan 8.230 nan 0.000 0.431 294 T N 0.044 114.618 114.554 0.033 0.000 2.821 294 T HA -0.166 4.186 4.350 0.003 0.000 0.267 294 T C 1.800 176.499 174.700 -0.001 0.000 1.046 294 T CA 1.081 63.185 62.100 0.007 0.000 1.139 294 T CB -0.226 68.642 68.868 0.001 0.000 0.871 294 T HN 0.131 nan 8.240 nan 0.000 0.454 295 L N 1.720 122.959 121.223 0.027 0.000 2.012 295 L HA 0.044 4.385 4.340 0.003 0.000 0.210 295 L C 2.541 179.430 176.870 0.032 0.000 1.073 295 L CA 2.115 56.971 54.840 0.027 0.000 0.748 295 L CB -1.170 40.925 42.059 0.060 0.000 0.891 295 L HN 0.276 nan 8.230 nan 0.000 0.431 296 G N -1.037 107.835 108.800 0.122 0.000 2.422 296 G HA2 -0.239 3.722 3.960 0.003 0.000 0.218 296 G HA3 -0.239 3.722 3.960 0.003 0.000 0.218 296 G C 1.729 176.611 174.900 -0.029 0.000 1.146 296 G CA 0.782 45.951 45.100 0.115 0.000 0.769 296 G HN 0.428 nan 8.290 nan 0.000 0.547 297 R N -0.330 120.154 120.500 -0.026 0.000 2.090 297 R HA 0.078 4.419 4.340 0.003 0.000 0.228 297 R C 2.609 178.830 176.300 -0.133 0.000 1.110 297 R CA 0.711 56.770 56.100 -0.067 0.000 0.973 297 R CB -0.402 29.871 30.300 -0.045 0.000 0.869 297 R HN 0.262 nan 8.270 nan 0.000 0.440 298 V N 1.449 121.266 119.914 -0.161 0.000 2.343 298 V HA -0.249 3.873 4.120 0.003 0.000 0.247 298 V C 2.201 178.162 176.094 -0.222 0.000 1.051 298 V CA 1.752 63.901 62.300 -0.252 0.000 1.036 298 V CB -0.349 31.326 31.823 -0.246 0.000 0.654 298 V HN 0.279 nan 8.190 nan 0.000 0.451 299 I N -0.256 120.194 120.570 -0.199 0.000 2.286 299 I HA -0.224 3.948 4.170 0.003 0.000 0.248 299 I C 2.511 178.503 176.117 -0.209 0.000 1.115 299 I CA 1.744 62.906 61.300 -0.230 0.000 1.392 299 I CB -0.533 37.258 38.000 -0.349 0.000 1.065 299 I HN 0.325 nan 8.210 nan 0.000 0.418 300 T N 0.675 115.117 114.554 -0.187 0.000 2.708 300 T HA -0.137 4.214 4.350 0.003 0.000 0.266 300 T C 2.048 176.675 174.700 -0.121 0.000 1.037 300 T CA 1.464 63.478 62.100 -0.142 0.000 1.146 300 T CB -0.272 68.532 68.868 -0.107 0.000 0.865 300 T HN 0.468 nan 8.240 nan 0.000 0.435 301 A N 1.085 123.823 122.820 -0.137 0.000 1.898 301 A HA 0.045 4.366 4.320 0.003 0.000 0.216 301 A C 2.282 179.792 177.584 -0.123 0.000 1.181 301 A CA 1.127 53.087 52.037 -0.129 0.000 0.620 301 A CB -0.815 18.080 19.000 -0.175 0.000 0.819 301 A HN 0.467 nan 8.150 nan 0.000 0.442 302 L N -0.702 120.436 121.223 -0.142 0.000 2.083 302 L HA -0.140 4.201 4.340 0.003 0.000 0.209 302 L C 2.348 179.168 176.870 -0.083 0.000 1.083 302 L CA 0.947 55.725 54.840 -0.104 0.000 0.752 302 L CB -0.348 41.656 42.059 -0.092 0.000 0.899 302 L HN 0.241 nan 8.230 nan 0.000 0.433 303 V N -0.799 119.056 119.914 -0.098 0.000 2.788 303 V HA -0.132 3.990 4.120 0.003 0.000 0.251 303 V C 1.827 177.880 176.094 -0.068 0.000 1.068 303 V CA 1.198 63.446 62.300 -0.087 0.000 1.090 303 V CB -0.213 31.544 31.823 -0.110 0.000 0.710 303 V HN 0.420 nan 8.190 nan 0.000 0.467 304 E N -0.507 119.653 120.200 -0.066 0.000 2.479 304 E HA 0.096 4.448 4.350 0.003 0.000 0.193 304 E C 0.533 177.110 176.600 -0.038 0.000 1.049 304 E CA -0.273 56.098 56.400 -0.048 0.000 0.870 304 E CB 0.280 29.953 29.700 -0.045 0.000 0.944 304 E HN 0.136 nan 8.360 nan 0.000 0.492 305 R N -0.084 120.391 120.500 -0.041 0.000 3.872 305 R HA -0.109 4.233 4.340 0.003 0.000 0.341 305 R C -0.740 175.547 176.300 -0.022 0.000 1.172 305 R CA 0.787 56.870 56.100 -0.029 0.000 0.901 305 R CB -3.393 26.894 30.300 -0.021 0.000 1.422 305 R HN 0.085 nan 8.270 nan 0.000 0.523 306 T N 1.636 116.173 114.554 -0.029 0.000 2.867 306 T HA 0.143 4.495 4.350 0.003 0.000 0.297 306 T C -0.757 173.940 174.700 -0.005 0.000 0.989 306 T CA -0.729 61.362 62.100 -0.014 0.000 1.159 306 T CB 0.993 69.849 68.868 -0.020 0.000 0.928 306 T HN 0.059 nan 8.240 nan 0.000 0.538 307 P HA -0.144 nan 4.420 nan 0.000 0.218 307 P C 0.396 177.739 177.300 0.072 0.000 1.148 307 P CA 1.114 64.239 63.100 0.041 0.000 0.822 307 P CB 0.066 31.795 31.700 0.048 0.000 0.784 308 H N 0.410 119.464 119.070 -0.027 0.000 2.552 308 H HA 0.345 4.903 4.556 0.003 0.000 0.311 308 H C -1.107 174.172 175.328 -0.082 0.000 1.071 308 H CA -0.569 55.460 56.048 -0.033 0.000 1.307 308 H CB 0.970 30.717 29.762 -0.025 0.000 1.416 308 H HN -0.257 nan 8.280 nan 0.000 0.464 309 V N 8.453 128.037 119.914 -0.550 0.000 2.384 309 V HA 0.194 4.316 4.120 0.003 0.000 0.287 309 V C -1.821 173.766 176.094 -0.846 0.000 1.020 309 V CA -1.553 60.355 62.300 -0.654 0.000 0.850 309 V CB 1.641 33.043 31.823 -0.701 0.000 0.987 309 V HN 0.781 nan 8.190 nan 0.000 0.436 310 P HA 0.102 nan 4.420 nan 0.000 0.246 310 P C 0.504 177.675 177.300 -0.216 0.000 1.686 310 P CA -0.123 62.749 63.100 -0.380 0.000 0.867 310 P CB -0.187 31.405 31.700 -0.180 0.000 1.733 311 Y N 1.083 121.307 120.300 -0.126 0.000 2.102 311 Y HA -0.221 4.331 4.550 0.003 0.000 0.280 311 Y C 2.447 178.327 175.900 -0.033 0.000 1.178 311 Y CA 1.609 59.671 58.100 -0.062 0.000 1.146 311 Y CB -1.080 37.351 38.460 -0.049 0.000 0.968 311 Y HN 0.072 nan 8.280 nan 0.000 0.504 312 R N 0.366 120.954 120.500 0.146 0.000 2.280 312 R HA -0.099 4.243 4.340 0.003 0.000 0.207 312 R C 1.446 177.782 176.300 0.060 0.000 1.043 312 R CA 0.813 56.970 56.100 0.095 0.000 1.006 312 R CB -0.278 30.077 30.300 0.092 0.000 0.885 312 R HN 0.539 nan 8.270 nan 0.000 0.467 313 E N 0.594 120.822 120.200 0.046 0.000 2.516 313 E HA -0.049 4.303 4.350 0.003 0.000 0.199 313 E C 0.234 176.847 176.600 0.022 0.000 1.069 313 E CA 0.416 56.835 56.400 0.031 0.000 0.876 313 E CB 0.249 29.964 29.700 0.024 0.000 0.843 313 E HN 0.200 nan 8.360 nan 0.000 0.530 314 S N -1.352 114.363 115.700 0.024 0.000 2.615 314 S HA 0.266 4.737 4.470 0.003 0.000 0.269 314 S C 0.345 174.952 174.600 0.012 0.000 1.161 314 S CA -1.012 57.195 58.200 0.012 0.000 0.817 314 S CB 1.667 64.867 63.200 0.001 0.000 1.131 314 S HN -0.174 nan 8.310 nan 0.000 0.467 315 K N 0.078 120.478 120.400 -0.000 0.000 2.103 315 K HA 0.027 4.349 4.320 0.003 0.000 0.204 315 K C 1.881 178.482 176.600 0.000 0.000 1.052 315 K CA 1.015 57.301 56.287 -0.002 0.000 0.945 315 K CB -0.672 31.825 32.500 -0.005 0.000 0.722 315 K HN 0.517 nan 8.250 nan 0.000 0.443 316 L N 2.009 123.214 121.223 -0.030 0.000 2.012 316 L HA -0.182 4.160 4.340 0.003 0.000 0.210 316 L C 2.309 179.202 176.870 0.037 0.000 1.073 316 L CA 2.236 57.054 54.840 -0.037 0.000 0.748 316 L CB -0.921 41.029 42.059 -0.183 0.000 0.891 316 L HN 0.304 nan 8.230 nan 0.000 0.431 317 T N -3.631 110.955 114.554 0.054 0.000 3.023 317 T HA -0.072 4.280 4.350 0.003 0.000 0.266 317 T C 1.950 176.734 174.700 0.139 0.000 1.093 317 T CA 0.814 62.996 62.100 0.136 0.000 1.129 317 T CB -0.376 68.582 68.868 0.150 0.000 0.899 317 T HN 0.369 nan 8.240 nan 0.000 0.491 318 R N 0.613 121.159 120.500 0.077 0.000 2.062 318 R HA 0.259 4.600 4.340 0.003 0.000 0.229 318 R C 2.462 178.763 176.300 0.002 0.000 1.128 318 R CA 1.186 57.305 56.100 0.030 0.000 0.960 318 R CB -0.495 29.819 30.300 0.023 0.000 0.855 318 R HN 0.366 nan 8.270 nan 0.000 0.432 319 I N 0.866 121.446 120.570 0.017 0.000 2.208 319 I HA -0.262 3.910 4.170 0.003 0.000 0.245 319 I C 1.622 177.748 176.117 0.014 0.000 1.097 319 I CA 1.427 62.734 61.300 0.013 0.000 1.363 319 I CB -0.015 37.997 38.000 0.020 0.000 1.051 319 I HN 0.150 nan 8.210 nan 0.000 0.413 320 L N 0.066 121.318 121.223 0.049 0.000 2.818 320 L HA 0.114 4.456 4.340 0.003 0.000 0.243 320 L C 1.965 178.879 176.870 0.074 0.000 1.185 320 L CA -0.063 54.825 54.840 0.081 0.000 0.988 320 L CB -0.045 42.124 42.059 0.183 0.000 1.292 320 L HN 0.259 nan 8.230 nan 0.000 0.519 321 Q N 1.099 120.880 119.800 -0.031 0.000 2.082 321 Q HA -0.329 4.013 4.340 0.003 0.000 0.211 321 Q C 1.508 177.391 176.000 -0.194 0.000 1.002 321 Q CA 2.647 58.294 55.803 -0.259 0.000 0.868 321 Q CB 0.056 28.502 28.738 -0.488 0.000 0.931 321 Q HN 0.425 nan 8.270 nan 0.000 0.414 322 D N -0.977 119.356 120.400 -0.111 0.000 2.309 322 D HA -0.057 4.585 4.640 0.003 0.000 0.212 322 D C 1.415 177.728 176.300 0.022 0.000 0.968 322 D CA 1.054 55.022 54.000 -0.053 0.000 0.882 322 D CB 0.003 40.780 40.800 -0.039 0.000 0.918 322 D HN 0.209 nan 8.370 nan 0.000 0.503 323 S N -0.923 114.821 115.700 0.073 0.000 2.489 323 S HA 0.104 4.575 4.470 0.003 0.000 0.228 323 S C 0.647 175.365 174.600 0.196 0.000 0.995 323 S CA 0.147 58.436 58.200 0.148 0.000 0.934 323 S CB 0.267 63.591 63.200 0.206 0.000 0.771 323 S HN 0.218 nan 8.310 nan 0.000 0.522 324 L N 1.343 122.675 121.223 0.182 0.000 2.313 324 L HA 0.518 4.859 4.340 0.003 0.000 0.273 324 L C 0.982 177.964 176.870 0.187 0.000 1.028 324 L CA -0.490 54.462 54.840 0.186 0.000 0.871 324 L CB 0.811 43.008 42.059 0.230 0.000 1.242 324 L HN 0.234 nan 8.230 nan 0.000 0.434 325 G N 1.708 110.574 108.800 0.111 0.000 2.160 325 G HA2 -0.206 3.755 3.960 0.003 0.000 0.251 325 G HA3 -0.206 3.755 3.960 0.003 0.000 0.251 325 G C 0.374 175.319 174.900 0.075 0.000 1.008 325 G CA 0.194 45.349 45.100 0.092 0.000 0.724 325 G HN 0.849 nan 8.290 nan 0.000 0.514 326 G N -1.170 107.662 108.800 0.053 0.000 3.135 326 G HA2 0.579 4.541 3.960 0.003 0.000 0.159 326 G HA3 0.579 4.541 3.960 0.003 0.000 0.159 326 G C 0.584 175.497 174.900 0.022 0.000 1.244 326 G CA -0.388 44.724 45.100 0.020 0.000 0.965 326 G HN 0.276 nan 8.290 nan 0.000 0.599 327 R N -0.324 120.186 120.500 0.017 0.000 2.363 327 R HA 0.251 4.593 4.340 0.003 0.000 0.236 327 R C -0.027 176.298 176.300 0.041 0.000 0.966 327 R CA 0.117 56.236 56.100 0.031 0.000 1.100 327 R CB 0.184 30.503 30.300 0.031 0.000 1.125 327 R HN 0.251 nan 8.270 nan 0.000 0.514 328 T N 0.449 115.024 114.554 0.034 0.000 2.867 328 T HA 0.226 4.578 4.350 0.003 0.000 0.282 328 T C -0.198 174.513 174.700 0.019 0.000 1.000 328 T CA -0.645 61.475 62.100 0.035 0.000 1.042 328 T CB 1.718 70.607 68.868 0.035 0.000 0.973 328 T HN 0.128 nan 8.240 nan 0.000 0.465 329 R N 2.080 122.575 120.500 -0.008 0.000 2.296 329 R HA 0.302 4.644 4.340 0.003 0.000 0.323 329 R C -0.743 175.565 176.300 0.013 0.000 1.067 329 R CA 0.039 56.121 56.100 -0.030 0.000 0.946 329 R CB 0.063 30.306 30.300 -0.095 0.000 0.991 329 R HN 0.569 nan 8.270 nan 0.000 0.448 330 T N 2.713 117.295 114.554 0.046 0.000 2.829 330 T HA 0.377 4.728 4.350 0.003 0.000 0.280 330 T C -0.876 173.892 174.700 0.114 0.000 0.999 330 T CA -0.548 61.617 62.100 0.108 0.000 0.983 330 T CB 1.777 70.755 68.868 0.184 0.000 0.968 330 T HN 0.526 nan 8.240 nan 0.000 0.446 331 S N 2.189 117.975 115.700 0.143 0.000 2.566 331 S HA 0.697 5.169 4.470 0.003 0.000 0.298 331 S C -0.652 174.096 174.600 0.247 0.000 1.083 331 S CA -0.819 57.471 58.200 0.150 0.000 0.978 331 S CB 1.214 64.475 63.200 0.101 0.000 1.073 331 S HN 0.564 nan 8.310 nan 0.000 0.491 332 I N 2.170 122.860 120.570 0.199 0.000 2.436 332 I HA 0.419 4.591 4.170 0.003 0.000 0.289 332 I C -1.082 175.129 176.117 0.157 0.000 1.010 332 I CA -0.564 60.867 61.300 0.218 0.000 1.098 332 I CB 1.405 39.484 38.000 0.131 0.000 1.266 332 I HN 0.469 nan 8.210 nan 0.000 0.434 333 I N 5.998 126.669 120.570 0.167 0.000 2.306 333 I HA 0.399 4.570 4.170 0.003 0.000 0.288 333 I C 0.423 176.610 176.117 0.116 0.000 1.036 333 I CA -0.294 61.076 61.300 0.117 0.000 1.221 333 I CB 1.338 39.396 38.000 0.097 0.000 1.385 333 I HN 0.583 nan 8.210 nan 0.000 0.472 334 A N 5.030 127.882 122.820 0.054 0.000 2.269 334 A HA 0.599 4.921 4.320 0.003 0.000 0.302 334 A C 0.354 177.942 177.584 0.007 0.000 1.266 334 A CA -0.423 51.651 52.037 0.062 0.000 0.894 334 A CB 0.161 19.145 19.000 -0.026 0.000 1.147 334 A HN 0.700 nan 8.150 nan 0.000 0.537 335 T N 0.812 115.385 114.554 0.030 0.000 2.867 335 T HA 0.701 5.053 4.350 0.003 0.000 0.282 335 T C -0.055 174.630 174.700 -0.026 0.000 1.000 335 T CA -0.460 61.641 62.100 0.000 0.000 1.042 335 T CB 0.679 69.554 68.868 0.012 0.000 0.973 335 T HN 0.952 nan 8.240 nan 0.000 0.465 336 I N -1.039 119.507 120.570 -0.040 0.000 2.969 336 I HA 0.795 4.967 4.170 0.003 0.000 0.307 336 I C -0.411 175.666 176.117 -0.066 0.000 1.149 336 I CA -1.170 60.099 61.300 -0.051 0.000 1.008 336 I CB 2.358 40.324 38.000 -0.057 0.000 1.232 336 I HN 0.674 nan 8.210 nan 0.000 0.435 337 S N 2.957 118.616 115.700 -0.067 0.000 2.565 337 S HA 0.599 5.071 4.470 0.003 0.000 0.290 337 S C -1.817 172.715 174.600 -0.113 0.000 1.150 337 S CA -1.552 56.593 58.200 -0.092 0.000 1.058 337 S CB 1.363 64.529 63.200 -0.056 0.000 1.032 337 S HN 0.697 nan 8.310 nan 0.000 0.510 338 P HA 0.211 nan 4.420 nan 0.000 0.249 338 P C 0.081 177.333 177.300 -0.079 0.000 1.229 338 P CA 0.062 63.007 63.100 -0.259 0.000 0.788 338 P CB -0.087 31.213 31.700 -0.666 0.000 1.072 339 A N 0.902 123.737 122.820 0.025 0.000 2.363 339 A HA 0.342 4.664 4.320 0.003 0.000 0.270 339 A C 1.700 179.356 177.584 0.119 0.000 1.121 339 A CA 0.107 52.261 52.037 0.195 0.000 0.800 339 A CB 0.309 19.427 19.000 0.196 0.000 1.052 339 A HN 0.183 nan 8.150 nan 0.000 0.493 340 S N 2.511 118.292 115.700 0.134 0.000 2.383 340 S HA -0.216 4.256 4.470 0.003 0.000 0.229 340 S C 1.729 176.366 174.600 0.062 0.000 1.030 340 S CA 1.459 59.713 58.200 0.089 0.000 1.002 340 S CB -0.697 62.554 63.200 0.086 0.000 0.829 340 S HN 0.953 nan 8.310 nan 0.000 0.467 341 L N 2.608 123.866 121.223 0.058 0.000 2.137 341 L HA -0.070 4.272 4.340 0.003 0.000 0.213 341 L C 1.167 178.055 176.870 0.031 0.000 1.085 341 L CA 1.772 56.635 54.840 0.038 0.000 0.760 341 L CB -0.847 41.233 42.059 0.034 0.000 0.893 341 L HN 0.292 nan 8.230 nan 0.000 0.434 342 N N -0.817 117.902 118.700 0.033 0.000 2.270 342 N HA -0.003 4.739 4.740 0.003 0.000 0.198 342 N C 1.606 177.128 175.510 0.021 0.000 1.117 342 N CA 0.397 53.458 53.050 0.018 0.000 0.845 342 N CB 0.194 38.685 38.487 0.007 0.000 0.980 342 N HN 0.291 nan 8.380 nan 0.000 0.486 343 L N 1.922 123.165 121.223 0.032 0.000 1.991 343 L HA -0.246 4.096 4.340 0.003 0.000 0.221 343 L C 2.207 179.098 176.870 0.036 0.000 1.079 343 L CA 2.009 56.872 54.840 0.039 0.000 0.778 343 L CB -0.572 41.515 42.059 0.045 0.000 0.893 343 L HN 0.187 nan 8.230 nan 0.000 0.437 344 E N -1.130 119.089 120.200 0.031 0.000 2.058 344 E HA -0.241 4.111 4.350 0.003 0.000 0.194 344 E C 2.007 178.623 176.600 0.028 0.000 0.997 344 E CA 1.376 57.795 56.400 0.032 0.000 0.801 344 E CB -0.068 29.648 29.700 0.027 0.000 0.746 344 E HN 0.581 nan 8.360 nan 0.000 0.450 345 E N -0.036 120.173 120.200 0.014 0.000 2.106 345 E HA -0.124 4.227 4.350 0.003 0.000 0.192 345 E C 2.198 178.800 176.600 0.003 0.000 0.984 345 E CA 1.269 57.670 56.400 0.002 0.000 0.806 345 E CB -0.463 29.227 29.700 -0.018 0.000 0.750 345 E HN 0.278 nan 8.360 nan 0.000 0.458 346 T N 2.276 116.832 114.554 0.004 0.000 2.652 346 T HA -0.139 4.213 4.350 0.003 0.000 0.267 346 T C 2.126 176.825 174.700 -0.001 0.000 1.039 346 T CA 1.048 63.148 62.100 -0.002 0.000 1.153 346 T CB -0.312 68.558 68.868 0.003 0.000 0.863 346 T HN 0.095 nan 8.240 nan 0.000 0.428 347 L N 1.019 122.258 121.223 0.027 0.000 2.012 347 L HA -0.147 4.195 4.340 0.003 0.000 0.210 347 L C 2.933 179.822 176.870 0.032 0.000 1.073 347 L CA 1.663 56.528 54.840 0.042 0.000 0.748 347 L CB -0.846 41.269 42.059 0.093 0.000 0.891 347 L HN 0.359 nan 8.230 nan 0.000 0.431 348 S N -0.818 114.914 115.700 0.053 0.000 2.383 348 S HA -0.209 4.263 4.470 0.003 0.000 0.229 348 S C 1.964 176.630 174.600 0.111 0.000 1.030 348 S CA 2.052 60.302 58.200 0.082 0.000 1.002 348 S CB -0.362 62.882 63.200 0.072 0.000 0.829 348 S HN 0.418 nan 8.310 nan 0.000 0.467 349 T N 2.875 117.481 114.554 0.087 0.000 2.708 349 T HA 0.033 4.385 4.350 0.003 0.000 0.266 349 T C 1.749 176.494 174.700 0.075 0.000 1.037 349 T CA 1.646 63.829 62.100 0.139 0.000 1.146 349 T CB -0.495 68.427 68.868 0.090 0.000 0.865 349 T HN 0.361 nan 8.240 nan 0.000 0.435 350 L N 0.862 122.048 121.223 -0.062 0.000 2.017 350 L HA -0.109 4.233 4.340 0.003 0.000 0.208 350 L C 2.917 179.725 176.870 -0.102 0.000 1.073 350 L CA 1.202 55.921 54.840 -0.201 0.000 0.745 350 L CB -0.604 41.048 42.059 -0.678 0.000 0.894 350 L HN 0.193 nan 8.230 nan 0.000 0.432 351 E N -0.407 119.764 120.200 -0.049 0.000 2.097 351 E HA -0.282 4.070 4.350 0.003 0.000 0.196 351 E C 2.009 178.713 176.600 0.173 0.000 1.000 351 E CA 1.679 58.154 56.400 0.125 0.000 0.804 351 E CB -0.439 29.349 29.700 0.146 0.000 0.740 351 E HN 0.528 nan 8.360 nan 0.000 0.454 352 Y N 1.042 121.344 120.300 0.004 0.000 2.163 352 Y HA -0.152 4.400 4.550 0.004 0.000 0.288 352 Y C 2.372 178.206 175.900 -0.110 0.000 1.136 352 Y CA 1.763 59.811 58.100 -0.087 0.000 1.147 352 Y CB -0.232 38.109 38.460 -0.199 0.000 0.987 352 Y HN 0.020 nan 8.280 nan 0.000 0.509 353 A N -0.806 122.131 122.820 0.196 0.000 1.929 353 A HA -0.202 4.120 4.320 0.003 0.000 0.216 353 A C 2.221 179.973 177.584 0.279 0.000 1.176 353 A CA 1.592 53.731 52.037 0.170 0.000 0.628 353 A CB -1.219 17.873 19.000 0.153 0.000 0.816 353 A HN 0.720 nan 8.150 nan 0.000 0.444 354 H N 0.004 119.217 119.070 0.238 0.000 2.321 354 H HA -0.079 4.479 4.556 0.003 0.000 0.300 354 H C 2.302 177.621 175.328 -0.015 0.000 1.087 354 H CA 1.821 57.914 56.048 0.074 0.000 1.319 354 H CB 0.005 29.790 29.762 0.038 0.000 1.379 354 H HN 0.451 nan 8.280 nan 0.000 0.501 355 R N 0.120 120.630 120.500 0.016 0.000 2.103 355 R HA -0.123 4.219 4.340 0.003 0.000 0.242 355 R C 2.544 178.739 176.300 -0.175 0.000 1.142 355 R CA 1.164 57.201 56.100 -0.103 0.000 0.960 355 R CB -0.283 29.938 30.300 -0.132 0.000 0.858 355 R HN 0.294 nan 8.270 nan 0.000 0.439 356 A N 1.387 124.096 122.820 -0.186 0.000 2.070 356 A HA -0.187 4.135 4.320 0.003 0.000 0.220 356 A C 1.726 179.237 177.584 -0.122 0.000 1.159 356 A CA 1.295 53.223 52.037 -0.181 0.000 0.656 356 A CB -0.269 18.616 19.000 -0.193 0.000 0.800 356 A HN 0.258 nan 8.150 nan 0.000 0.453 357 K N -0.063 120.260 120.400 -0.128 0.000 2.160 357 K HA -0.188 4.133 4.320 0.003 0.000 0.206 357 K C 1.147 177.679 176.600 -0.113 0.000 1.047 357 K CA 1.733 57.947 56.287 -0.120 0.000 0.930 357 K CB -0.326 32.050 32.500 -0.207 0.000 0.720 357 K HN 0.609 nan 8.250 nan 0.000 0.450 358 N N 0.415 119.036 118.700 -0.131 0.000 2.521 358 N HA 0.043 4.784 4.740 0.003 0.000 0.188 358 N C -0.173 175.291 175.510 -0.077 0.000 1.146 358 N CA 0.182 53.171 53.050 -0.102 0.000 0.893 358 N CB 0.057 38.482 38.487 -0.104 0.000 0.975 358 N HN 0.093 nan 8.380 nan 0.000 0.451 359 I N 1.286 121.811 120.570 -0.074 0.000 2.496 359 I HA 0.015 4.187 4.170 0.003 0.000 0.285 359 I C -0.147 175.951 176.117 -0.031 0.000 1.080 359 I CA -0.191 61.076 61.300 -0.054 0.000 1.404 359 I CB 0.788 38.753 38.000 -0.058 0.000 1.403 359 I HN 0.047 nan 8.210 nan 0.000 0.539 360 L N 7.257 128.467 121.223 -0.021 0.000 2.264 360 L HA 0.429 4.771 4.340 0.003 0.000 0.289 360 L C -0.464 176.409 176.870 0.005 0.000 1.044 360 L CA -0.058 54.776 54.840 -0.010 0.000 0.807 360 L CB 0.812 42.864 42.059 -0.011 0.000 1.192 360 L HN 0.638 nan 8.230 nan 0.000 0.425 361 N N 3.214 121.918 118.700 0.006 0.000 2.471 361 N HA 0.480 5.222 4.740 0.003 0.000 0.288 361 N C -0.950 174.564 175.510 0.006 0.000 1.220 361 N CA -0.516 52.543 53.050 0.015 0.000 0.893 361 N CB 1.353 39.852 38.487 0.020 0.000 1.256 361 N HN 0.298 nan 8.380 nan 0.000 0.534 362 K N 0.532 120.939 120.400 0.012 0.000 2.920 362 K HA 0.367 4.689 4.320 0.003 0.000 0.175 362 K C -2.652 173.962 176.600 0.023 0.000 1.099 362 K CA -1.236 55.058 56.287 0.012 0.000 0.939 362 K CB 1.352 33.862 32.500 0.018 0.000 1.148 362 K HN 0.346 nan 8.250 nan 0.000 0.613 363 P HA -0.038 nan 4.420 nan 0.000 0.268 363 P C -0.926 176.453 177.300 0.132 0.000 1.205 363 P CA -0.012 63.100 63.100 0.021 0.000 0.771 363 P CB 0.647 32.268 31.700 -0.132 0.000 0.858 364 E N 0.681 121.053 120.200 0.287 0.000 2.372 364 E HA 0.415 4.767 4.350 0.003 0.000 0.279 364 E C -0.971 175.754 176.600 0.209 0.000 0.946 364 E CA -1.157 55.421 56.400 0.297 0.000 0.769 364 E CB 1.336 31.107 29.700 0.118 0.000 1.230 364 E HN 0.150 nan 8.360 nan 0.000 0.442 365 V N 1.300 121.150 119.914 -0.106 0.000 2.999 365 V HA 0.199 4.321 4.120 0.003 0.000 0.307 365 V C 0.434 176.429 176.094 -0.165 0.000 1.084 365 V CA -0.503 61.562 62.300 -0.392 0.000 1.155 365 V CB 0.346 31.913 31.823 -0.426 0.000 0.975 365 V HN 0.704 nan 8.190 nan 0.000 0.490 366 N N 0.000 118.599 118.700 -0.169 0.000 1.763 366 N HA 0.000 4.742 4.740 0.003 0.000 0.220 366 N CA 0.000 52.992 53.050 -0.097 0.000 0.885 366 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667