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 2bx6_1_A DATA FIRST_RESID 34 DATA SEQUENCE KVDPKDYMFS GLKDETVGRL PGTVAGQQFL IQDCENCNIY IFDHSATVTI DATA SEQUENCE DDCTNCIIFL GPVKGSVFFR NCRDCKCTLA CQQFRVRDCR KLEVFLCCAT DATA SEQUENCE QPIIESSSNI KFGCFQWYYP ELAFQFKDAG LSIFNNTWSN IHDFTPVXXX DATA SEQUENCE LNWSLLPEDA VVQDYVPIPT TEELKAVRVS TEANRSIVPI SRGQRQKSSD DATA SEQUENCE ESCLVVLFAG DYTIANARKL IDEMVGKGFF LVQTKEVSMK AEDAQRVFRE DATA SEQUENCE KAPDFLPLLN KGPVIALEFN GDGAVEVCQL IVNEIFNGTK MFVSESKETA DATA SEQUENCE SGDVDSFYNF ADIQ 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.640 176.600 0.066 0.000 0.988 34 K CA 0.000 56.310 56.287 0.038 0.000 0.838 34 K CB 0.000 32.516 32.500 0.026 0.000 1.064 35 V N 1.458 121.414 119.914 0.070 0.000 2.407 35 V HA 0.809 4.931 4.120 0.004 0.000 0.278 35 V C -0.746 175.400 176.094 0.087 0.000 1.037 35 V CA -0.152 62.225 62.300 0.127 0.000 0.900 35 V CB 1.190 33.056 31.823 0.072 0.000 0.983 35 V HN 0.904 nan 8.190 nan 0.000 0.459 36 D N 5.512 126.013 120.400 0.169 0.000 2.934 36 D HA 0.476 5.118 4.640 0.004 0.000 0.230 36 D C -2.359 174.023 176.300 0.137 0.000 1.204 36 D CA -1.507 52.545 54.000 0.087 0.000 0.873 36 D CB 3.128 43.956 40.800 0.047 0.000 1.645 36 D HN 0.298 nan 8.370 nan 0.000 0.502 37 P HA -0.119 nan 4.420 nan 0.000 0.221 37 P C 1.198 178.488 177.300 -0.017 0.000 1.145 37 P CA 1.654 64.765 63.100 0.018 0.000 0.795 37 P CB 0.245 31.915 31.700 -0.051 0.000 0.775 38 K N 0.305 120.685 120.400 -0.033 0.000 2.152 38 K HA -0.195 4.128 4.320 0.004 0.000 0.206 38 K C 1.593 178.097 176.600 -0.161 0.000 1.048 38 K CA 1.971 58.208 56.287 -0.083 0.000 0.933 38 K CB -1.703 30.765 32.500 -0.053 0.000 0.721 38 K HN 0.262 nan 8.250 nan 0.000 0.447 39 D N -1.607 118.686 120.400 -0.177 0.000 2.340 39 D HA 0.048 4.690 4.640 0.004 0.000 0.220 39 D C -0.298 175.510 176.300 -0.820 0.000 1.039 39 D CA 0.385 54.132 54.000 -0.421 0.000 0.866 39 D CB 0.203 40.739 40.800 -0.441 0.000 0.913 39 D HN 0.658 nan 8.370 nan 0.000 0.523 40 Y N 0.668 120.663 120.300 -0.508 0.000 2.699 40 Y HA 0.279 4.831 4.550 0.004 0.000 0.282 40 Y C 0.507 175.446 175.900 -1.602 0.000 1.058 40 Y CA -0.621 56.872 58.100 -1.013 0.000 1.194 40 Y CB 0.144 38.264 38.460 -0.566 0.000 1.193 40 Y HN -0.130 nan 8.280 nan 0.000 0.562 41 M N -1.319 117.605 119.600 -1.126 0.000 2.470 41 M HA 0.627 5.109 4.480 0.004 0.000 0.285 41 M C -2.228 173.732 176.300 -0.567 0.000 1.213 41 M CA -0.602 54.237 55.300 -0.769 0.000 0.901 41 M CB 2.266 34.645 32.600 -0.367 0.000 1.718 41 M HN -0.017 nan 8.290 nan 0.000 0.469 42 F N 1.024 121.006 119.950 0.054 0.000 2.467 42 F HA 0.722 5.252 4.527 0.004 0.000 0.336 42 F C 0.038 175.855 175.800 0.029 0.000 1.123 42 F CA -0.808 57.235 58.000 0.071 0.000 0.964 42 F CB 2.258 41.332 39.000 0.123 0.000 1.136 42 F HN 0.756 nan 8.300 nan 0.000 0.447 43 S N 1.699 117.517 115.700 0.196 0.000 2.575 43 S HA 0.561 5.033 4.470 0.004 0.000 0.278 43 S C 0.181 174.828 174.600 0.077 0.000 1.139 43 S CA 0.098 58.357 58.200 0.098 0.000 0.954 43 S CB 1.392 64.617 63.200 0.043 0.000 1.054 43 S HN 1.240 nan 8.310 nan 0.000 0.483 44 G N 3.135 111.969 108.800 0.056 0.000 2.160 44 G HA2 -0.196 3.766 3.960 0.004 0.000 0.251 44 G HA3 -0.196 3.766 3.960 0.004 0.000 0.251 44 G C -0.088 174.833 174.900 0.034 0.000 1.008 44 G CA 0.622 45.744 45.100 0.037 0.000 0.724 44 G HN 0.734 nan 8.290 nan 0.000 0.514 45 L N -0.698 120.548 121.223 0.037 0.000 2.421 45 L HA 0.764 5.107 4.340 0.004 0.000 0.263 45 L C 0.652 177.525 176.870 0.006 0.000 1.122 45 L CA -0.030 54.820 54.840 0.018 0.000 0.804 45 L CB 1.198 43.258 42.059 0.002 0.000 1.150 45 L HN 0.349 nan 8.230 nan 0.000 0.457 46 K N 0.419 120.818 120.400 -0.001 0.000 2.535 46 K HA 0.384 4.707 4.320 0.004 0.000 0.250 46 K C -0.448 176.147 176.600 -0.009 0.000 0.948 46 K CA -0.646 55.639 56.287 -0.003 0.000 0.796 46 K CB 1.008 33.509 32.500 0.003 0.000 1.216 46 K HN 0.726 nan 8.250 nan 0.000 0.432 47 D N 1.168 121.560 120.400 -0.012 0.000 2.746 47 D HA -0.126 4.516 4.640 0.004 0.000 0.236 47 D C -0.309 175.980 176.300 -0.017 0.000 1.129 47 D CA 1.586 55.579 54.000 -0.011 0.000 0.691 47 D CB -0.768 40.029 40.800 -0.005 0.000 1.077 47 D HN 0.838 nan 8.370 nan 0.000 0.432 48 E N -0.653 119.527 120.200 -0.034 0.000 2.336 48 E HA 0.561 4.914 4.350 0.004 0.000 0.267 48 E C -0.386 176.176 176.600 -0.064 0.000 0.906 48 E CA -0.718 55.654 56.400 -0.047 0.000 0.781 48 E CB 1.748 31.410 29.700 -0.063 0.000 1.261 48 E HN -0.145 nan 8.360 nan 0.000 0.436 49 T N 1.333 115.857 114.554 -0.050 0.000 2.779 49 T HA 0.478 4.830 4.350 0.004 0.000 0.280 49 T C -0.441 174.196 174.700 -0.106 0.000 0.987 49 T CA -0.637 61.437 62.100 -0.044 0.000 0.966 49 T CB 0.892 69.790 68.868 0.049 0.000 0.933 49 T HN 0.344 nan 8.240 nan 0.000 0.442 50 V N 0.528 120.305 119.914 -0.229 0.000 3.102 50 V HA 1.119 5.242 4.120 0.004 0.000 0.312 50 V C -0.058 175.877 176.094 -0.265 0.000 1.135 50 V CA -0.760 61.321 62.300 -0.364 0.000 1.022 50 V CB 1.781 33.057 31.823 -0.912 0.000 1.056 50 V HN 1.079 nan 8.190 nan 0.000 0.436 51 G N 0.997 109.756 108.800 -0.068 0.000 2.495 51 G HA2 0.662 4.625 3.960 0.004 0.000 0.294 51 G HA3 0.662 4.625 3.960 0.004 0.000 0.294 51 G C -1.984 173.016 174.900 0.167 0.000 1.397 51 G CA -1.087 44.046 45.100 0.055 0.000 0.790 51 G HN 0.691 nan 8.290 nan 0.000 0.486 52 R N 0.021 120.550 120.500 0.049 0.000 2.561 52 R HA 0.506 4.849 4.340 0.004 0.000 0.297 52 R C -0.425 175.939 176.300 0.107 0.000 0.969 52 R CA -0.720 55.416 56.100 0.061 0.000 0.879 52 R CB 1.781 32.068 30.300 -0.022 0.000 1.178 52 R HN 0.462 nan 8.270 nan 0.000 0.445 53 L N 3.715 125.015 121.223 0.129 0.000 2.439 53 L HA 0.378 4.720 4.340 0.004 0.000 0.261 53 L C -1.844 175.119 176.870 0.155 0.000 1.153 53 L CA -1.944 52.991 54.840 0.158 0.000 0.808 53 L CB 0.698 42.821 42.059 0.108 0.000 1.126 53 L HN 0.189 nan 8.230 nan 0.000 0.460 54 P HA 0.005 nan 4.420 nan 0.000 0.264 54 P C 0.619 178.007 177.300 0.147 0.000 1.183 54 P CA 0.944 64.159 63.100 0.191 0.000 0.763 54 P CB 0.593 32.413 31.700 0.199 0.000 0.807 55 G N 2.111 111.001 108.800 0.150 0.000 2.253 55 G HA2 -0.299 3.664 3.960 0.004 0.000 0.251 55 G HA3 -0.299 3.664 3.960 0.004 0.000 0.251 55 G C 1.250 176.206 174.900 0.094 0.000 0.998 55 G CA 0.563 45.734 45.100 0.118 0.000 0.621 55 G HN 0.505 nan 8.290 nan 0.000 0.524 56 T N -0.142 114.468 114.554 0.093 0.000 3.085 56 T HA 0.310 4.662 4.350 0.004 0.000 0.263 56 T C 2.148 176.916 174.700 0.113 0.000 1.127 56 T CA 1.813 63.961 62.100 0.080 0.000 1.103 56 T CB 0.113 69.021 68.868 0.067 0.000 0.921 56 T HN 0.371 nan 8.240 nan 0.000 0.510 57 V N -0.381 119.606 119.914 0.122 0.000 3.058 57 V HA 0.462 4.585 4.120 0.004 0.000 0.233 57 V C 1.329 177.451 176.094 0.047 0.000 1.255 57 V CA 0.248 62.673 62.300 0.208 0.000 1.267 57 V CB -0.396 31.520 31.823 0.156 0.000 1.049 57 V HN 0.354 nan 8.190 nan 0.000 0.486 58 A N 0.682 123.406 122.820 -0.160 0.000 2.640 58 A HA 0.011 4.334 4.320 0.004 0.000 0.300 58 A C 1.664 179.014 177.584 -0.389 0.000 1.499 58 A CA 1.361 53.209 52.037 -0.315 0.000 0.759 58 A CB -1.723 17.268 19.000 -0.015 0.000 1.048 58 A HN 2.118 nan 8.150 nan 0.000 0.450 59 G N -2.751 105.678 108.800 -0.619 0.000 2.176 59 G HA2 -0.228 3.734 3.960 0.004 0.000 0.253 59 G HA3 -0.228 3.734 3.960 0.004 0.000 0.253 59 G C 0.199 175.054 174.900 -0.075 0.000 0.979 59 G CA 0.895 45.891 45.100 -0.174 0.000 0.641 59 G HN 1.125 nan 8.290 nan 0.000 0.530 60 Q N 0.052 119.792 119.800 -0.100 0.000 2.397 60 Q HA 0.460 4.802 4.340 0.004 0.000 0.193 60 Q C 0.796 176.749 176.000 -0.077 0.000 1.083 60 Q CA 0.158 55.860 55.803 -0.168 0.000 1.108 60 Q CB 0.159 28.632 28.738 -0.441 0.000 1.172 60 Q HN 0.680 nan 8.270 nan 0.000 0.617 61 Q N 0.009 119.723 119.800 -0.143 0.000 2.256 61 Q HA 0.512 4.855 4.340 0.004 0.000 0.257 61 Q C -1.129 174.898 176.000 0.044 0.000 0.936 61 Q CA -0.250 55.535 55.803 -0.029 0.000 0.903 61 Q CB 1.347 30.044 28.738 -0.069 0.000 1.263 61 Q HN 0.333 nan 8.270 nan 0.000 0.440 62 F N 1.803 121.744 119.950 -0.015 0.000 2.532 62 F HA 0.562 5.092 4.527 0.004 0.000 0.321 62 F C -1.318 174.463 175.800 -0.031 0.000 1.089 62 F CA -1.108 56.890 58.000 -0.003 0.000 0.926 62 F CB 1.473 40.467 39.000 -0.010 0.000 1.168 62 F HN 0.389 nan 8.300 nan 0.000 0.459 63 L N 5.925 127.079 121.223 -0.115 0.000 2.385 63 L HA 0.666 5.009 4.340 0.004 0.000 0.273 63 L C -1.544 175.386 176.870 0.099 0.000 0.990 63 L CA -0.442 54.393 54.840 -0.008 0.000 0.821 63 L CB 1.578 43.573 42.059 -0.106 0.000 1.279 63 L HN 0.466 nan 8.230 nan 0.000 0.412 64 I N 5.279 125.938 120.570 0.149 0.000 2.410 64 I HA 0.445 4.617 4.170 0.004 0.000 0.286 64 I C -0.864 175.310 176.117 0.094 0.000 1.009 64 I CA -0.403 61.014 61.300 0.194 0.000 1.111 64 I CB 1.634 39.755 38.000 0.202 0.000 1.262 64 I HN 0.686 nan 8.210 nan 0.000 0.443 65 Q N 3.786 123.640 119.800 0.090 0.000 2.359 65 Q HA 0.406 4.748 4.340 0.004 0.000 0.274 65 Q C -0.613 175.420 176.000 0.055 0.000 1.074 65 Q CA -0.884 54.950 55.803 0.052 0.000 0.810 65 Q CB 2.355 31.107 28.738 0.023 0.000 1.342 65 Q HN 0.546 nan 8.270 nan 0.000 0.427 66 D N 0.115 120.541 120.400 0.043 0.000 2.708 66 D HA -0.175 4.468 4.640 0.004 0.000 0.236 66 D C -1.366 174.958 176.300 0.040 0.000 1.146 66 D CA 0.606 54.628 54.000 0.036 0.000 0.662 66 D CB -1.018 39.798 40.800 0.027 0.000 1.059 66 D HN 0.671 nan 8.370 nan 0.000 0.428 67 C N 0.902 120.229 119.300 0.046 0.000 2.341 67 C HA 0.682 5.144 4.460 0.004 0.000 0.338 67 C C 0.411 175.415 174.990 0.023 0.000 1.257 67 C CA -0.795 58.242 59.018 0.033 0.000 1.883 67 C CB 1.285 29.044 27.740 0.032 0.000 2.334 67 C HN 0.410 nan 8.230 nan 0.000 0.524 68 E N 1.934 122.141 120.200 0.012 0.000 2.234 68 E HA 0.256 4.608 4.350 0.004 0.000 0.266 68 E C -0.517 176.083 176.600 -0.000 0.000 0.877 68 E CA -0.314 56.091 56.400 0.009 0.000 0.758 68 E CB 0.612 30.319 29.700 0.011 0.000 1.170 68 E HN 0.714 nan 8.360 nan 0.000 0.415 69 N N 1.336 120.035 118.700 -0.001 0.000 2.741 69 N HA -0.163 4.580 4.740 0.004 0.000 0.250 69 N C -1.221 174.279 175.510 -0.018 0.000 1.115 69 N CA 0.816 53.863 53.050 -0.005 0.000 0.724 69 N CB -2.114 36.372 38.487 -0.003 0.000 1.090 69 N HN 0.330 nan 8.380 nan 0.000 0.558 70 C N 0.547 119.828 119.300 -0.032 0.000 2.365 70 C HA 0.475 4.938 4.460 0.004 0.000 0.349 70 C C 0.837 175.774 174.990 -0.089 0.000 1.191 70 C CA -0.860 58.120 59.018 -0.065 0.000 2.114 70 C CB 1.081 28.767 27.740 -0.089 0.000 2.367 70 C HN 0.289 nan 8.230 nan 0.000 0.530 71 N N 1.485 120.116 118.700 -0.114 0.000 2.392 71 N HA 0.637 5.379 4.740 0.004 0.000 0.283 71 N C -1.407 173.899 175.510 -0.340 0.000 1.003 71 N CA -0.288 52.647 53.050 -0.191 0.000 0.892 71 N CB 1.148 39.624 38.487 -0.019 0.000 1.193 71 N HN 0.521 nan 8.380 nan 0.000 0.487 72 I N 2.677 122.902 120.570 -0.576 0.000 2.478 72 I HA 0.295 4.468 4.170 0.004 0.000 0.287 72 I C -1.362 174.344 176.117 -0.686 0.000 1.042 72 I CA -0.738 60.255 61.300 -0.513 0.000 1.067 72 I CB 1.262 39.075 38.000 -0.312 0.000 1.233 72 I HN 0.432 nan 8.210 nan 0.000 0.431 73 Y N 6.165 126.291 120.300 -0.290 0.000 2.426 73 Y HA 0.421 4.974 4.550 0.005 0.000 0.325 73 Y C -0.101 175.415 175.900 -0.640 0.000 0.989 73 Y CA -0.903 56.872 58.100 -0.542 0.000 1.284 73 Y CB 1.254 39.197 38.460 -0.861 0.000 1.104 73 Y HN 0.325 nan 8.280 nan 0.000 0.481 74 I N 4.634 125.032 120.570 -0.287 0.000 2.256 74 I HA 0.087 4.260 4.170 0.004 0.000 0.294 74 I C -0.158 175.976 176.117 0.029 0.000 1.127 74 I CA -0.246 60.923 61.300 -0.218 0.000 1.247 74 I CB -0.844 36.956 38.000 -0.334 0.000 1.460 74 I HN 0.636 nan 8.210 nan 0.000 0.511 75 F N 3.444 123.490 119.950 0.160 0.000 2.859 75 F HA 0.187 4.717 4.527 0.005 0.000 0.315 75 F C 0.586 176.523 175.800 0.229 0.000 1.207 75 F CA -0.131 57.952 58.000 0.139 0.000 1.370 75 F CB 0.118 38.982 39.000 -0.226 0.000 1.314 75 F HN 0.415 nan 8.300 nan 0.000 0.555 76 D N -0.872 119.755 120.400 0.378 0.000 2.599 76 D HA 0.068 4.711 4.640 0.004 0.000 0.252 76 D C -0.817 175.603 176.300 0.199 0.000 1.232 76 D CA -0.618 53.549 54.000 0.278 0.000 0.819 76 D CB 1.197 42.084 40.800 0.145 0.000 1.401 76 D HN 0.157 nan 8.370 nan 0.000 0.429 77 H N -0.075 119.064 119.070 0.116 0.000 2.629 77 H HA 0.671 5.230 4.556 0.004 0.000 0.357 77 H C -0.896 174.458 175.328 0.043 0.000 1.121 77 H CA -0.058 56.012 56.048 0.037 0.000 1.406 77 H CB 0.792 30.565 29.762 0.018 0.000 1.456 77 H HN 0.060 nan 8.280 nan 0.000 0.579 78 S N 0.133 115.860 115.700 0.045 0.000 2.627 78 S HA 0.549 5.021 4.470 0.004 0.000 0.283 78 S C 0.781 175.412 174.600 0.052 0.000 1.127 78 S CA -0.194 58.013 58.200 0.011 0.000 0.863 78 S CB 1.934 65.147 63.200 0.022 0.000 1.121 78 S HN 0.871 nan 8.310 nan 0.000 0.479 79 A N 0.936 123.777 122.820 0.037 0.000 1.878 79 A HA 0.394 4.717 4.320 0.004 0.000 0.213 79 A C 1.042 178.645 177.584 0.032 0.000 1.192 79 A CA 1.339 53.398 52.037 0.038 0.000 0.619 79 A CB -0.216 18.796 19.000 0.019 0.000 0.837 79 A HN 0.690 nan 8.150 nan 0.000 0.446 80 T N -1.819 112.759 114.554 0.041 0.000 2.885 80 T HA 0.514 4.867 4.350 0.004 0.000 0.322 80 T C -2.044 172.697 174.700 0.068 0.000 1.387 80 T CA -0.342 61.788 62.100 0.051 0.000 1.041 80 T CB 1.500 70.435 68.868 0.111 0.000 1.287 80 T HN 0.330 nan 8.240 nan 0.000 0.491 81 V N 3.395 123.335 119.914 0.043 0.000 2.638 81 V HA 0.632 4.755 4.120 0.004 0.000 0.306 81 V C -0.053 176.058 176.094 0.029 0.000 1.052 81 V CA -0.730 61.597 62.300 0.044 0.000 0.885 81 V CB 2.128 33.935 31.823 -0.027 0.000 0.999 81 V HN 1.028 nan 8.190 nan 0.000 0.424 82 T N 5.694 120.277 114.554 0.048 0.000 2.797 82 T HA 0.721 5.074 4.350 0.004 0.000 0.279 82 T C -0.578 174.074 174.700 -0.081 0.000 0.991 82 T CA -0.140 61.968 62.100 0.014 0.000 0.979 82 T CB 1.074 69.965 68.868 0.038 0.000 0.943 82 T HN 0.370 nan 8.240 nan 0.000 0.444 83 I N 3.756 124.197 120.570 -0.215 0.000 2.420 83 I HA 0.358 4.531 4.170 0.004 0.000 0.282 83 I C -0.473 175.610 176.117 -0.057 0.000 1.019 83 I CA -0.543 60.641 61.300 -0.194 0.000 1.130 83 I CB 1.368 39.091 38.000 -0.461 0.000 1.262 83 I HN 0.421 nan 8.210 nan 0.000 0.454 84 D N 5.650 126.052 120.400 0.002 0.000 2.256 84 D HA 0.280 4.923 4.640 0.004 0.000 0.246 84 D C -0.213 176.114 176.300 0.044 0.000 1.042 84 D CA -0.090 53.925 54.000 0.025 0.000 0.841 84 D CB 1.593 42.396 40.800 0.005 0.000 1.223 84 D HN 0.455 nan 8.370 nan 0.000 0.470 85 D N 0.580 121.012 120.400 0.053 0.000 2.701 85 D HA -0.177 4.465 4.640 0.004 0.000 0.235 85 D C -0.398 175.934 176.300 0.053 0.000 1.155 85 D CA 0.660 54.688 54.000 0.047 0.000 0.649 85 D CB -1.294 39.524 40.800 0.030 0.000 1.050 85 D HN 0.253 nan 8.370 nan 0.000 0.425 86 C N 0.031 119.376 119.300 0.074 0.000 2.366 86 C HA 0.669 5.131 4.460 0.004 0.000 0.345 86 C C 0.851 175.879 174.990 0.064 0.000 1.209 86 C CA -0.274 58.786 59.018 0.071 0.000 2.050 86 C CB 1.958 29.751 27.740 0.088 0.000 2.359 86 C HN 0.260 nan 8.230 nan 0.000 0.527 87 T N 2.981 117.562 114.554 0.044 0.000 2.928 87 T HA 0.349 4.702 4.350 0.004 0.000 0.296 87 T C -0.169 174.545 174.700 0.024 0.000 1.000 87 T CA -0.331 61.789 62.100 0.032 0.000 0.989 87 T CB 0.674 69.556 68.868 0.024 0.000 1.005 87 T HN 0.764 nan 8.240 nan 0.000 0.442 88 N N 0.746 119.459 118.700 0.021 0.000 2.740 88 N HA -0.155 4.588 4.740 0.004 0.000 0.248 88 N C -0.530 174.987 175.510 0.011 0.000 1.062 88 N CA 0.411 53.470 53.050 0.014 0.000 0.704 88 N CB -1.461 37.032 38.487 0.009 0.000 0.968 88 N HN 0.560 nan 8.380 nan 0.000 0.547 89 C N 0.418 119.728 119.300 0.017 0.000 2.397 89 C HA 0.701 5.163 4.460 0.004 0.000 0.343 89 C C 1.045 176.036 174.990 0.000 0.000 1.188 89 C CA -0.669 58.350 59.018 0.002 0.000 1.992 89 C CB 1.392 29.141 27.740 0.014 0.000 2.358 89 C HN 0.275 nan 8.230 nan 0.000 0.518 90 I N 2.871 123.413 120.570 -0.047 0.000 2.406 90 I HA 0.528 4.701 4.170 0.004 0.000 0.290 90 I C -0.668 175.337 176.117 -0.187 0.000 0.999 90 I CA -0.108 61.157 61.300 -0.058 0.000 1.124 90 I CB 0.980 38.961 38.000 -0.032 0.000 1.289 90 I HN 0.448 nan 8.210 nan 0.000 0.441 91 I N 6.216 126.711 120.570 -0.124 0.000 2.478 91 I HA 0.307 4.479 4.170 0.004 0.000 0.287 91 I C -1.078 174.946 176.117 -0.156 0.000 1.042 91 I CA -0.563 60.628 61.300 -0.182 0.000 1.067 91 I CB 2.173 40.154 38.000 -0.033 0.000 1.233 91 I HN 0.382 nan 8.210 nan 0.000 0.431 92 F N 7.650 127.367 119.950 -0.388 0.000 2.404 92 F HA 0.652 5.182 4.527 0.005 0.000 0.354 92 F C -1.140 174.503 175.800 -0.261 0.000 1.122 92 F CA -0.470 57.323 58.000 -0.344 0.000 1.080 92 F CB 0.857 39.627 39.000 -0.383 0.000 1.131 92 F HN 0.213 nan 8.300 nan 0.000 0.471 93 L N 6.527 127.185 121.223 -0.942 0.000 2.313 93 L HA 0.583 4.925 4.340 0.004 0.000 0.283 93 L C 0.714 177.061 176.870 -0.872 0.000 1.013 93 L CA -1.000 53.448 54.840 -0.654 0.000 0.816 93 L CB 1.428 43.289 42.059 -0.331 0.000 1.236 93 L HN 0.774 nan 8.230 nan 0.000 0.419 94 G N 2.464 111.091 108.800 -0.289 0.000 2.651 94 G HA2 0.320 4.283 3.960 0.004 0.000 0.260 94 G HA3 0.320 4.283 3.960 0.004 0.000 0.260 94 G C -2.565 172.243 174.900 -0.153 0.000 1.216 94 G CA -1.154 43.960 45.100 0.024 0.000 0.913 94 G HN 0.362 nan 8.290 nan 0.000 0.535 95 P HA 0.116 nan 4.420 nan 0.000 0.260 95 P C -0.387 176.810 177.300 -0.172 0.000 1.185 95 P CA 0.040 62.878 63.100 -0.437 0.000 0.763 95 P CB 0.653 31.940 31.700 -0.689 0.000 0.776 96 V N 5.292 125.110 119.914 -0.159 0.000 2.370 96 V HA 0.169 4.292 4.120 0.004 0.000 0.283 96 V C 1.696 177.760 176.094 -0.051 0.000 1.023 96 V CA -0.280 61.980 62.300 -0.068 0.000 0.857 96 V CB 1.399 33.182 31.823 -0.066 0.000 0.985 96 V HN 0.530 nan 8.190 nan 0.000 0.443 97 K N 3.391 123.789 120.400 -0.002 0.000 2.147 97 K HA -0.033 4.289 4.320 0.004 0.000 0.205 97 K C 1.195 177.795 176.600 -0.000 0.000 1.049 97 K CA 1.625 57.916 56.287 0.007 0.000 0.936 97 K CB 0.023 32.549 32.500 0.043 0.000 0.722 97 K HN 0.860 nan 8.250 nan 0.000 0.446 98 G N -0.376 108.421 108.800 -0.005 0.000 3.434 98 G HA2 0.197 4.159 3.960 0.004 0.000 0.197 98 G HA3 0.197 4.159 3.960 0.004 0.000 0.197 98 G C -0.900 173.962 174.900 -0.063 0.000 1.559 98 G CA -0.483 44.610 45.100 -0.013 0.000 0.852 98 G HN 0.156 nan 8.290 nan 0.000 0.682 99 S N -0.842 114.789 115.700 -0.116 0.000 2.525 99 S HA 0.591 5.064 4.470 0.004 0.000 0.290 99 S C -0.528 173.817 174.600 -0.425 0.000 1.152 99 S CA -0.345 57.639 58.200 -0.360 0.000 1.072 99 S CB 1.674 64.487 63.200 -0.646 0.000 1.027 99 S HN 0.309 nan 8.310 nan 0.000 0.500 100 V N 4.421 124.068 119.914 -0.444 0.000 2.398 100 V HA 0.508 4.630 4.120 0.004 0.000 0.286 100 V C -1.158 174.555 176.094 -0.635 0.000 1.026 100 V CA -0.474 61.607 62.300 -0.364 0.000 0.868 100 V CB 0.793 32.582 31.823 -0.055 0.000 0.982 100 V HN 0.767 nan 8.190 nan 0.000 0.443 101 F N 4.634 124.462 119.950 -0.203 0.000 2.449 101 F HA 0.601 5.130 4.527 0.004 0.000 0.342 101 F C -0.336 175.286 175.800 -0.298 0.000 1.127 101 F CA -0.553 57.335 58.000 -0.188 0.000 0.975 101 F CB 1.289 40.221 39.000 -0.113 0.000 1.146 101 F HN 0.284 nan 8.300 nan 0.000 0.444 102 F N 3.024 122.952 119.950 -0.038 0.000 2.410 102 F HA 0.606 5.136 4.527 0.004 0.000 0.349 102 F C 0.216 176.023 175.800 0.012 0.000 1.117 102 F CA -0.682 57.306 58.000 -0.022 0.000 1.104 102 F CB 1.211 40.161 39.000 -0.082 0.000 1.122 102 F HN 0.256 nan 8.300 nan 0.000 0.483 103 R N 2.935 123.533 120.500 0.162 0.000 2.476 103 R HA 0.339 4.681 4.340 0.004 0.000 0.305 103 R C -0.621 175.735 176.300 0.093 0.000 0.965 103 R CA -0.970 55.191 56.100 0.101 0.000 0.867 103 R CB 1.238 31.563 30.300 0.041 0.000 1.176 103 R HN 0.651 nan 8.270 nan 0.000 0.447 104 N N 0.543 119.291 118.700 0.081 0.000 2.758 104 N HA -0.150 4.592 4.740 0.004 0.000 0.248 104 N C -0.987 174.567 175.510 0.074 0.000 1.076 104 N CA 0.648 53.735 53.050 0.062 0.000 0.696 104 N CB -1.423 37.089 38.487 0.042 0.000 0.979 104 N HN 0.507 nan 8.380 nan 0.000 0.550 105 C N -0.227 119.132 119.300 0.099 0.000 2.454 105 C HA 0.955 5.418 4.460 0.004 0.000 0.336 105 C C 1.103 176.126 174.990 0.055 0.000 1.189 105 C CA -0.426 58.655 59.018 0.105 0.000 1.877 105 C CB 1.633 29.496 27.740 0.205 0.000 2.348 105 C HN 0.658 nan 8.230 nan 0.000 0.508 106 R N 0.655 121.180 120.500 0.042 0.000 2.584 106 R HA 0.607 4.950 4.340 0.004 0.000 0.276 106 R C -0.355 175.954 176.300 0.014 0.000 1.046 106 R CA -0.275 55.837 56.100 0.020 0.000 0.906 106 R CB 0.097 30.409 30.300 0.021 0.000 1.215 106 R HN 0.925 nan 8.270 nan 0.000 0.449 107 D N -0.039 120.362 120.400 0.000 0.000 2.723 107 D HA -0.136 4.506 4.640 0.004 0.000 0.236 107 D C -0.484 175.821 176.300 0.009 0.000 1.138 107 D CA 1.269 55.271 54.000 0.003 0.000 0.676 107 D CB -1.568 39.236 40.800 0.007 0.000 1.069 107 D HN 0.718 nan 8.370 nan 0.000 0.430 108 C N 0.720 120.020 119.300 -0.001 0.000 2.391 108 C HA 0.549 5.012 4.460 0.004 0.000 0.339 108 C C 0.664 175.658 174.990 0.007 0.000 1.205 108 C CA -0.826 58.201 59.018 0.016 0.000 1.937 108 C CB 1.898 29.667 27.740 0.049 0.000 2.341 108 C HN 0.060 nan 8.230 nan 0.000 0.516 109 K N 1.557 121.989 120.400 0.055 0.000 2.345 109 K HA 0.712 5.034 4.320 0.004 0.000 0.255 109 K C -1.447 175.223 176.600 0.116 0.000 0.934 109 K CA -0.205 56.148 56.287 0.111 0.000 0.801 109 K CB 1.629 34.254 32.500 0.208 0.000 1.137 109 K HN 0.713 nan 8.250 nan 0.000 0.424 110 C N 1.092 120.463 119.300 0.118 0.000 2.888 110 C HA 0.552 5.015 4.460 0.004 0.000 0.308 110 C C -0.306 174.773 174.990 0.148 0.000 1.213 110 C CA -0.700 58.385 59.018 0.111 0.000 1.461 110 C CB 2.112 29.928 27.740 0.127 0.000 1.934 110 C HN 0.746 nan 8.230 nan 0.000 0.474 111 T N 3.187 117.768 114.554 0.045 0.000 2.841 111 T HA 0.800 5.153 4.350 0.004 0.000 0.285 111 T C -0.854 173.706 174.700 -0.232 0.000 0.991 111 T CA -0.345 61.737 62.100 -0.029 0.000 0.966 111 T CB 1.019 69.807 68.868 -0.134 0.000 0.962 111 T HN 0.744 nan 8.240 nan 0.000 0.438 112 L N 0.486 121.707 121.223 -0.002 0.000 2.582 112 L HA 1.037 5.380 4.340 0.004 0.000 0.257 112 L C -1.304 175.660 176.870 0.156 0.000 0.974 112 L CA -1.237 53.577 54.840 -0.043 0.000 0.851 112 L CB 1.457 43.509 42.059 -0.011 0.000 1.424 112 L HN 0.642 nan 8.230 nan 0.000 0.412 113 A N 0.950 123.742 122.820 -0.046 0.000 2.365 113 A HA 1.010 5.332 4.320 0.004 0.000 0.318 113 A C -0.326 177.163 177.584 -0.158 0.000 1.091 113 A CA 0.024 51.956 52.037 -0.175 0.000 0.763 113 A CB 1.222 19.906 19.000 -0.527 0.000 1.248 113 A HN 1.839 nan 8.150 nan 0.000 0.442 114 C N 0.164 119.416 119.300 -0.081 0.000 3.306 114 C HA 0.585 5.047 4.460 0.004 0.000 0.335 114 C C 0.824 175.803 174.990 -0.019 0.000 1.382 114 C CA -0.416 58.574 59.018 -0.046 0.000 1.254 114 C CB 1.024 28.776 27.740 0.020 0.000 1.555 114 C HN 0.993 nan 8.230 nan 0.000 0.463 115 Q N 0.002 119.790 119.800 -0.019 0.000 2.096 115 Q HA 0.085 4.428 4.340 0.004 0.000 0.197 115 Q C 0.001 176.001 176.000 0.001 0.000 0.964 115 Q CA 1.554 57.353 55.803 -0.007 0.000 0.838 115 Q CB 0.224 28.958 28.738 -0.007 0.000 0.906 115 Q HN 0.819 nan 8.270 nan 0.000 0.444 116 Q N -0.809 118.985 119.800 -0.010 0.000 2.359 116 Q HA 0.449 4.792 4.340 0.004 0.000 0.274 116 Q C -1.850 174.166 176.000 0.026 0.000 1.074 116 Q CA -0.407 55.394 55.803 -0.004 0.000 0.810 116 Q CB 2.301 31.006 28.738 -0.056 0.000 1.342 116 Q HN 0.127 nan 8.270 nan 0.000 0.427 117 F N 1.092 120.980 119.950 -0.102 0.000 2.547 117 F HA 0.692 5.222 4.527 0.004 0.000 0.316 117 F C -1.201 174.589 175.800 -0.016 0.000 1.121 117 F CA -0.468 57.499 58.000 -0.054 0.000 0.911 117 F CB 1.448 40.473 39.000 0.042 0.000 1.179 117 F HN 0.405 nan 8.300 nan 0.000 0.443 118 R N 4.709 124.899 120.500 -0.516 0.000 2.564 118 R HA 0.751 5.094 4.340 0.004 0.000 0.284 118 R C -2.179 173.947 176.300 -0.290 0.000 1.031 118 R CA -0.764 55.186 56.100 -0.250 0.000 0.904 118 R CB 2.264 32.584 30.300 0.034 0.000 1.199 118 R HN 0.554 nan 8.270 nan 0.000 0.443 119 V N 4.359 124.194 119.914 -0.133 0.000 2.487 119 V HA 0.541 4.664 4.120 0.004 0.000 0.298 119 V C -0.421 175.715 176.094 0.071 0.000 1.028 119 V CA -0.679 61.606 62.300 -0.025 0.000 0.860 119 V CB 1.755 33.552 31.823 -0.043 0.000 0.991 119 V HN 0.636 nan 8.190 nan 0.000 0.427 120 R N 3.400 123.959 120.500 0.097 0.000 2.513 120 R HA 0.355 4.698 4.340 0.004 0.000 0.301 120 R C -0.849 175.495 176.300 0.074 0.000 0.968 120 R CA -0.388 55.766 56.100 0.089 0.000 0.872 120 R CB 1.125 31.476 30.300 0.085 0.000 1.177 120 R HN 0.864 nan 8.270 nan 0.000 0.444 121 D N 1.911 122.348 120.400 0.063 0.000 2.746 121 D HA -0.169 4.473 4.640 0.004 0.000 0.236 121 D C -0.849 175.480 176.300 0.050 0.000 1.129 121 D CA 0.889 54.919 54.000 0.050 0.000 0.691 121 D CB -1.085 39.739 40.800 0.041 0.000 1.077 121 D HN 0.403 nan 8.370 nan 0.000 0.432 122 C N -0.438 118.890 119.300 0.047 0.000 2.562 122 C HA 0.950 5.413 4.460 0.004 0.000 0.332 122 C C 0.911 175.913 174.990 0.020 0.000 1.201 122 C CA -0.369 58.668 59.018 0.032 0.000 1.803 122 C CB 1.920 29.666 27.740 0.010 0.000 2.328 122 C HN 0.620 nan 8.230 nan 0.000 0.500 123 R N -0.208 120.296 120.500 0.006 0.000 2.564 123 R HA 0.731 5.073 4.340 0.004 0.000 0.284 123 R C 0.044 176.338 176.300 -0.010 0.000 1.031 123 R CA 0.225 56.329 56.100 0.007 0.000 0.904 123 R CB 0.083 30.392 30.300 0.015 0.000 1.199 123 R HN 2.056 nan 8.270 nan 0.000 0.443 124 K N 1.698 122.091 120.400 -0.012 0.000 3.653 124 K HA -0.072 4.251 4.320 0.004 0.000 0.275 124 K C -0.312 176.259 176.600 -0.048 0.000 0.962 124 K CA 1.573 57.848 56.287 -0.019 0.000 0.773 124 K CB -2.476 30.022 32.500 -0.004 0.000 1.463 124 K HN 0.939 nan 8.250 nan 0.000 0.450 125 L N 0.052 121.215 121.223 -0.100 0.000 2.325 125 L HA 0.609 4.951 4.340 0.004 0.000 0.278 125 L C 0.511 177.258 176.870 -0.204 0.000 1.023 125 L CA -1.018 53.717 54.840 -0.174 0.000 0.811 125 L CB 2.156 44.035 42.059 -0.301 0.000 1.249 125 L HN 0.547 nan 8.230 nan 0.000 0.431 126 E N 2.068 122.164 120.200 -0.173 0.000 2.191 126 E HA 0.541 4.893 4.350 0.004 0.000 0.263 126 E C -1.456 174.980 176.600 -0.274 0.000 0.881 126 E CA -0.461 55.817 56.400 -0.205 0.000 0.757 126 E CB 2.699 32.408 29.700 0.014 0.000 1.147 126 E HN 0.208 nan 8.360 nan 0.000 0.414 127 V N 3.965 123.600 119.914 -0.464 0.000 2.577 127 V HA 0.355 4.477 4.120 0.004 0.000 0.303 127 V C -0.942 174.898 176.094 -0.424 0.000 1.042 127 V CA -0.865 61.223 62.300 -0.352 0.000 0.872 127 V CB 0.964 32.564 31.823 -0.371 0.000 0.998 127 V HN 0.590 nan 8.190 nan 0.000 0.423 128 F N 5.559 125.425 119.950 -0.140 0.000 2.413 128 F HA 0.578 5.109 4.527 0.005 0.000 0.359 128 F C -0.064 175.717 175.800 -0.030 0.000 1.122 128 F CA -0.243 57.678 58.000 -0.132 0.000 1.160 128 F CB 1.056 39.967 39.000 -0.149 0.000 1.146 128 F HN 0.311 nan 8.300 nan 0.000 0.514 129 L N 4.952 126.246 121.223 0.118 0.000 2.362 129 L HA 0.656 4.999 4.340 0.004 0.000 0.271 129 L C -1.211 175.783 176.870 0.206 0.000 1.002 129 L CA -0.694 54.218 54.840 0.119 0.000 0.818 129 L CB 1.744 43.796 42.059 -0.012 0.000 1.298 129 L HN 0.709 nan 8.230 nan 0.000 0.420 130 C N 4.942 124.348 119.300 0.176 0.000 2.340 130 C HA 0.794 5.256 4.460 0.004 0.000 0.323 130 C C -0.632 174.377 174.990 0.033 0.000 1.260 130 C CA -0.661 58.408 59.018 0.085 0.000 1.464 130 C CB -0.200 27.485 27.740 -0.092 0.000 2.156 130 C HN 0.961 nan 8.230 nan 0.000 0.476 131 C N 5.284 124.610 119.300 0.043 0.000 2.608 131 C HA 0.701 5.164 4.460 0.004 0.000 0.325 131 C C 1.235 176.226 174.990 0.002 0.000 1.147 131 C CA 0.287 59.310 59.018 0.009 0.000 1.359 131 C CB 0.988 28.713 27.740 -0.025 0.000 1.912 131 C HN 1.109 nan 8.230 nan 0.000 0.466 132 A N 3.504 126.325 122.820 0.002 0.000 2.066 132 A HA 0.226 4.549 4.320 0.004 0.000 0.218 132 A C 1.071 178.635 177.584 -0.033 0.000 1.157 132 A CA 1.746 53.779 52.037 -0.006 0.000 0.670 132 A CB -0.395 18.609 19.000 0.008 0.000 0.804 132 A HN 1.114 nan 8.150 nan 0.000 0.453 133 T N -3.513 111.020 114.554 -0.036 0.000 2.883 133 T HA 0.495 4.847 4.350 0.004 0.000 0.284 133 T C -0.292 174.355 174.700 -0.089 0.000 1.041 133 T CA -0.708 61.358 62.100 -0.057 0.000 1.007 133 T CB 0.901 69.751 68.868 -0.030 0.000 1.220 133 T HN 0.192 nan 8.240 nan 0.000 0.552 134 Q N 1.513 121.244 119.800 -0.115 0.000 2.286 134 Q HA 0.286 4.628 4.340 0.004 0.000 0.267 134 Q C -2.444 173.476 176.000 -0.132 0.000 1.028 134 Q CA -1.611 54.089 55.803 -0.171 0.000 0.901 134 Q CB 0.116 28.738 28.738 -0.193 0.000 1.183 134 Q HN 0.304 nan 8.270 nan 0.000 0.392 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -0.992 176.254 177.300 -0.091 0.000 1.216 135 P CA 0.309 63.389 63.100 -0.034 0.000 0.771 135 P CB 0.605 32.166 31.700 -0.231 0.000 0.864 136 I N 4.053 124.658 120.570 0.057 0.000 2.436 136 I HA 0.434 4.606 4.170 0.004 0.000 0.289 136 I C 0.278 176.409 176.117 0.023 0.000 1.010 136 I CA -0.880 60.392 61.300 -0.047 0.000 1.098 136 I CB 1.207 39.215 38.000 0.014 0.000 1.266 136 I HN 0.268 nan 8.210 nan 0.000 0.434 137 I N 2.895 123.437 120.570 -0.047 0.000 2.740 137 I HA 0.725 4.898 4.170 0.004 0.000 0.303 137 I C -1.006 175.158 176.117 0.078 0.000 1.044 137 I CA -0.419 60.913 61.300 0.054 0.000 1.064 137 I CB 2.265 40.328 38.000 0.106 0.000 1.249 137 I HN 0.612 nan 8.210 nan 0.000 0.433 138 E N 3.112 123.388 120.200 0.128 0.000 2.321 138 E HA 0.314 4.666 4.350 0.004 0.000 0.278 138 E C -0.734 175.929 176.600 0.105 0.000 0.902 138 E CA -0.640 55.852 56.400 0.152 0.000 0.758 138 E CB 2.039 31.860 29.700 0.202 0.000 1.213 138 E HN 0.868 nan 8.360 nan 0.000 0.426 139 S N 1.137 116.892 115.700 0.092 0.000 3.549 139 S HA -0.156 4.316 4.470 0.004 0.000 0.366 139 S C -0.574 174.065 174.600 0.066 0.000 1.012 139 S CA 1.241 59.482 58.200 0.069 0.000 1.141 139 S CB -1.323 61.909 63.200 0.053 0.000 0.910 139 S HN 0.484 nan 8.310 nan 0.000 0.471 140 S N 0.248 115.995 115.700 0.079 0.000 2.627 140 S HA 0.890 5.363 4.470 0.004 0.000 0.283 140 S C -0.342 174.310 174.600 0.087 0.000 1.127 140 S CA -0.273 57.972 58.200 0.075 0.000 0.863 140 S CB 2.459 65.707 63.200 0.080 0.000 1.121 140 S HN 0.832 nan 8.310 nan 0.000 0.479 141 S N 0.803 116.546 115.700 0.072 0.000 2.550 141 S HA 0.687 5.159 4.470 0.004 0.000 0.270 141 S C -0.635 174.002 174.600 0.061 0.000 1.145 141 S CA -0.781 57.465 58.200 0.075 0.000 0.852 141 S CB 1.158 64.389 63.200 0.052 0.000 1.119 141 S HN 0.747 nan 8.310 nan 0.000 0.465 142 N N 0.344 119.083 118.700 0.066 0.000 2.738 142 N HA -0.118 4.625 4.740 0.004 0.000 0.249 142 N C -0.837 174.695 175.510 0.037 0.000 1.047 142 N CA 0.551 53.630 53.050 0.048 0.000 0.707 142 N CB -1.322 37.179 38.487 0.024 0.000 0.937 142 N HN 0.695 nan 8.380 nan 0.000 0.545 143 I N 0.651 121.275 120.570 0.090 0.000 2.304 143 I HA 0.230 4.403 4.170 0.004 0.000 0.291 143 I C 0.784 176.912 176.117 0.019 0.000 1.018 143 I CA -0.108 61.194 61.300 0.004 0.000 1.260 143 I CB 0.963 39.011 38.000 0.081 0.000 1.390 143 I HN 0.003 nan 8.210 nan 0.000 0.475 144 K N 6.197 126.480 120.400 -0.195 0.000 2.207 144 K HA 0.671 4.994 4.320 0.004 0.000 0.255 144 K C -1.331 175.040 176.600 -0.380 0.000 0.941 144 K CA -0.575 55.652 56.287 -0.100 0.000 0.825 144 K CB 2.322 34.782 32.500 -0.065 0.000 1.119 144 K HN 0.219 nan 8.250 nan 0.000 0.430 145 F N 0.077 120.039 119.950 0.019 0.000 2.540 145 F HA 0.503 5.032 4.527 0.003 0.000 0.317 145 F C 0.637 176.417 175.800 -0.033 0.000 1.104 145 F CA -0.596 57.406 58.000 0.003 0.000 0.913 145 F CB 2.386 41.495 39.000 0.181 0.000 1.170 145 F HN 0.605 nan 8.300 nan 0.000 0.450 146 G N 0.234 108.886 108.800 -0.247 0.000 2.658 146 G HA2 0.443 4.405 3.960 0.004 0.000 0.292 146 G HA3 0.443 4.405 3.960 0.004 0.000 0.292 146 G C -1.667 172.697 174.900 -0.893 0.000 1.320 146 G CA -0.866 43.858 45.100 -0.627 0.000 0.933 146 G HN 0.829 nan 8.290 nan 0.000 0.476 147 C N 0.834 119.330 119.300 -1.339 0.000 2.632 147 C HA 0.479 4.941 4.460 0.004 0.000 0.415 147 C C 0.890 175.769 174.990 -0.184 0.000 1.332 147 C CA -0.937 57.394 59.018 -1.145 0.000 1.874 147 C CB -1.490 25.587 27.740 -1.104 0.000 2.596 147 C HN 0.529 nan 8.230 nan 0.000 0.590 148 F N 5.118 124.978 119.950 -0.149 0.000 2.604 148 F HA 0.128 4.657 4.527 0.004 0.000 0.390 148 F C 0.477 176.323 175.800 0.077 0.000 1.053 148 F CA 1.127 59.172 58.000 0.074 0.000 1.256 148 F CB 0.304 39.366 39.000 0.102 0.000 0.996 148 F HN 0.727 nan 8.300 nan 0.000 0.564 149 Q N 8.213 127.928 119.800 -0.142 0.000 2.374 149 Q HA 0.231 4.574 4.340 0.004 0.000 0.250 149 Q C -1.973 173.991 176.000 -0.060 0.000 0.918 149 Q CA -0.601 55.178 55.803 -0.040 0.000 0.778 149 Q CB 0.999 29.679 28.738 -0.096 0.000 1.328 149 Q HN 0.857 nan 8.270 nan 0.000 0.445 150 W N 4.100 125.300 121.300 -0.167 0.000 3.338 150 W HA 0.334 4.997 4.660 0.005 0.000 0.299 150 W C -2.521 174.126 176.519 0.213 0.000 1.226 150 W CA -0.417 56.886 57.345 -0.069 0.000 1.183 150 W CB 1.574 30.893 29.460 -0.235 0.000 1.360 150 W HN 0.651 nan 8.180 nan 0.000 0.569 151 Y N 4.896 125.220 120.300 0.041 0.000 2.519 151 Y HA 0.604 5.157 4.550 0.004 0.000 0.336 151 Y C -1.689 174.243 175.900 0.054 0.000 1.089 151 Y CA -0.861 57.267 58.100 0.046 0.000 1.025 151 Y CB 1.350 39.780 38.460 -0.049 0.000 1.318 151 Y HN 0.317 nan 8.280 nan 0.000 0.452 152 Y N 2.696 122.525 120.300 -0.785 0.000 2.609 152 Y HA 0.603 5.155 4.550 0.004 0.000 0.336 152 Y C -2.633 172.630 175.900 -1.062 0.000 1.129 152 Y CA -2.835 54.723 58.100 -0.903 0.000 1.040 152 Y CB 0.995 39.187 38.460 -0.447 0.000 1.310 152 Y HN 0.285 nan 8.280 nan 0.000 0.460 153 P HA -0.188 nan 4.420 nan 0.000 0.216 153 P C 0.511 177.743 177.300 -0.113 0.000 1.154 153 P CA 2.312 65.285 63.100 -0.212 0.000 0.865 153 P CB 0.293 31.998 31.700 0.008 0.000 0.789 154 E N -1.446 118.774 120.200 0.033 0.000 2.427 154 E HA -0.069 4.283 4.350 0.004 0.000 0.196 154 E C 1.730 178.340 176.600 0.017 0.000 1.028 154 E CA 0.119 56.599 56.400 0.133 0.000 0.864 154 E CB -0.875 28.997 29.700 0.285 0.000 0.813 154 E HN 0.081 nan 8.360 nan 0.000 0.514 155 L N 0.856 121.864 121.223 -0.358 0.000 2.042 155 L HA -0.174 4.169 4.340 0.004 0.000 0.210 155 L C 2.070 178.961 176.870 0.035 0.000 1.076 155 L CA 2.072 56.709 54.840 -0.338 0.000 0.749 155 L CB -0.954 40.695 42.059 -0.683 0.000 0.893 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 A N -1.170 121.610 122.820 -0.066 0.000 1.883 156 A HA -0.242 4.081 4.320 0.004 0.000 0.217 156 A C 2.251 179.825 177.584 -0.016 0.000 1.186 156 A CA 2.055 54.043 52.037 -0.082 0.000 0.624 156 A CB -1.144 17.704 19.000 -0.254 0.000 0.822 156 A HN 0.489 nan 8.150 nan 0.000 0.444 157 F N -0.183 119.805 119.950 0.064 0.000 2.325 157 F HA -0.155 4.375 4.527 0.004 0.000 0.299 157 F C 2.780 178.593 175.800 0.022 0.000 1.090 157 F CA 1.092 59.121 58.000 0.048 0.000 1.392 157 F CB -0.128 38.900 39.000 0.046 0.000 1.053 157 F HN 0.297 nan 8.300 nan 0.000 0.521 158 Q N -0.261 119.676 119.800 0.228 0.000 2.084 158 Q HA -0.210 4.132 4.340 0.004 0.000 0.202 158 Q C 2.049 178.045 176.000 -0.007 0.000 0.978 158 Q CA 1.721 57.594 55.803 0.115 0.000 0.844 158 Q CB -0.377 28.484 28.738 0.205 0.000 0.898 158 Q HN 0.393 nan 8.270 nan 0.000 0.426 159 F N 1.188 121.127 119.950 -0.018 0.000 2.075 159 F HA -0.224 4.306 4.527 0.004 0.000 0.297 159 F C 2.510 178.282 175.800 -0.046 0.000 1.113 159 F CA 1.477 59.444 58.000 -0.056 0.000 1.218 159 F CB -0.106 38.834 39.000 -0.099 0.000 0.984 159 F HN -0.032 nan 8.300 nan 0.000 0.472 160 K N 0.243 120.757 120.400 0.191 0.000 2.063 160 K HA -0.210 4.113 4.320 0.004 0.000 0.208 160 K C 1.623 178.241 176.600 0.031 0.000 1.048 160 K CA 1.951 58.319 56.287 0.135 0.000 0.928 160 K CB -0.243 32.392 32.500 0.225 0.000 0.713 160 K HN 0.143 nan 8.250 nan 0.000 0.442 161 D N 0.179 120.532 120.400 -0.077 0.000 2.178 161 D HA -0.118 4.525 4.640 0.004 0.000 0.201 161 D C 1.487 177.614 176.300 -0.288 0.000 0.980 161 D CA 1.209 55.038 54.000 -0.286 0.000 0.842 161 D CB -0.040 40.367 40.800 -0.655 0.000 0.948 161 D HN 0.344 nan 8.370 nan 0.000 0.472 162 A N -0.175 122.504 122.820 -0.235 0.000 2.238 162 A HA 0.355 4.678 4.320 0.004 0.000 0.208 162 A C 1.747 179.319 177.584 -0.020 0.000 1.177 162 A CA 1.026 53.015 52.037 -0.079 0.000 0.804 162 A CB -0.342 18.606 19.000 -0.085 0.000 0.823 162 A HN 0.234 nan 8.150 nan 0.000 0.482 163 G N -0.943 107.856 108.800 -0.001 0.000 2.198 163 G HA2 -0.226 3.736 3.960 0.004 0.000 0.260 163 G HA3 -0.226 3.736 3.960 0.004 0.000 0.260 163 G C -0.040 174.895 174.900 0.057 0.000 1.025 163 G CA 0.508 45.628 45.100 0.034 0.000 0.769 163 G HN 0.487 nan 8.290 nan 0.000 0.507 164 L N 1.048 122.323 121.223 0.087 0.000 2.272 164 L HA 0.577 4.920 4.340 0.004 0.000 0.289 164 L C 0.855 177.852 176.870 0.211 0.000 1.032 164 L CA -0.547 54.381 54.840 0.146 0.000 0.810 164 L CB 1.851 43.996 42.059 0.142 0.000 1.205 164 L HN 0.225 nan 8.230 nan 0.000 0.422 165 S N 3.083 118.858 115.700 0.124 0.000 2.545 165 S HA 0.239 4.711 4.470 0.004 0.000 0.275 165 S C 1.308 175.859 174.600 -0.081 0.000 1.299 165 S CA -0.791 57.446 58.200 0.062 0.000 1.048 165 S CB 0.740 64.012 63.200 0.119 0.000 0.938 165 S HN 0.576 nan 8.310 nan 0.000 0.496 166 I N 1.726 122.066 120.570 -0.384 0.000 2.700 166 I HA 0.010 4.183 4.170 0.004 0.000 0.261 166 I C 0.940 176.724 176.117 -0.554 0.000 1.219 166 I CA 1.406 62.291 61.300 -0.692 0.000 1.463 166 I CB -0.465 36.949 38.000 -0.977 0.000 1.092 166 I HN 0.568 nan 8.210 nan 0.000 0.452 167 F N 1.153 121.047 119.950 -0.094 0.000 2.776 167 F HA 0.197 4.726 4.527 0.004 0.000 0.300 167 F C 0.591 176.367 175.800 -0.040 0.000 1.116 167 F CA -0.167 57.796 58.000 -0.061 0.000 1.375 167 F CB -0.145 38.822 39.000 -0.054 0.000 1.109 167 F HN 0.070 nan 8.300 nan 0.000 0.585 168 N N 1.695 120.448 118.700 0.090 0.000 2.699 168 N HA 0.115 4.858 4.740 0.004 0.000 0.232 168 N C -1.155 174.370 175.510 0.026 0.000 1.027 168 N CA 0.002 53.083 53.050 0.053 0.000 0.920 168 N CB 0.410 38.927 38.487 0.049 0.000 1.148 168 N HN 0.243 nan 8.380 nan 0.000 0.509 169 N N 0.578 119.294 118.700 0.028 0.000 2.558 169 N HA 0.077 4.820 4.740 0.004 0.000 0.285 169 N C -1.176 174.358 175.510 0.040 0.000 1.112 169 N CA -0.073 53.019 53.050 0.070 0.000 0.857 169 N CB 1.084 39.652 38.487 0.134 0.000 1.376 169 N HN 0.060 nan 8.380 nan 0.000 0.526 170 T N 4.473 119.001 114.554 -0.043 0.000 3.255 170 T HA 0.131 4.484 4.350 0.004 0.000 0.243 170 T C 1.394 175.940 174.700 -0.257 0.000 1.057 170 T CA -0.776 61.205 62.100 -0.198 0.000 1.121 170 T CB -0.368 68.361 68.868 -0.232 0.000 1.104 170 T HN 0.691 nan 8.240 nan 0.000 0.571 171 W N 1.352 122.553 121.300 -0.166 0.000 2.421 171 W HA -0.009 4.653 4.660 0.004 0.000 0.270 171 W C 1.042 177.377 176.519 -0.306 0.000 1.233 171 W CA 0.947 58.173 57.345 -0.198 0.000 1.226 171 W CB -1.055 28.361 29.460 -0.074 0.000 1.121 171 W HN 0.642 nan 8.180 nan 0.000 0.579 172 S N -0.299 114.708 115.700 -1.156 0.000 2.539 172 S HA 0.055 4.528 4.470 0.004 0.000 0.221 172 S C 0.485 174.649 174.600 -0.726 0.000 0.987 172 S CA -0.206 57.317 58.200 -1.128 0.000 0.929 172 S CB -0.613 61.546 63.200 -1.734 0.000 0.832 172 S HN 0.074 nan 8.310 nan 0.000 0.492 173 N N 2.360 120.666 118.700 -0.656 0.000 3.322 173 N HA 0.270 5.012 4.740 0.004 0.000 0.290 173 N C -1.042 174.105 175.510 -0.605 0.000 1.297 173 N CA -0.566 52.183 53.050 -0.502 0.000 1.167 173 N CB -0.419 37.838 38.487 -0.384 0.000 1.434 173 N HN 0.206 nan 8.380 nan 0.000 0.526 174 I N 1.495 121.475 120.570 -0.983 0.000 2.529 174 I HA 0.075 4.247 4.170 0.004 0.000 0.284 174 I C 0.834 176.494 176.117 -0.761 0.000 1.082 174 I CA -0.437 60.141 61.300 -1.204 0.000 1.406 174 I CB 0.182 36.801 38.000 -2.301 0.000 1.405 174 I HN 0.355 nan 8.210 nan 0.000 0.548 175 H N 5.281 123.976 119.070 -0.624 0.000 2.519 175 H HA 0.186 4.746 4.556 0.006 0.000 0.316 175 H C -1.019 174.032 175.328 -0.463 0.000 1.065 175 H CA -0.621 55.137 56.048 -0.483 0.000 1.264 175 H CB 1.076 30.544 29.762 -0.491 0.000 1.413 175 H HN 0.490 nan 8.280 nan 0.000 0.465 176 D N 5.004 125.063 120.400 -0.569 0.000 2.359 176 D HA 0.018 4.660 4.640 0.004 0.000 0.230 176 D C 0.386 176.385 176.300 -0.503 0.000 1.118 176 D CA -0.364 53.415 54.000 -0.368 0.000 0.844 176 D CB 0.226 41.056 40.800 0.050 0.000 1.059 176 D HN 0.540 nan 8.370 nan 0.000 0.493 177 F N 1.377 121.135 119.950 -0.321 0.000 2.604 177 F HA -0.067 4.461 4.527 0.003 0.000 0.298 177 F C 1.504 177.251 175.800 -0.089 0.000 1.131 177 F CA 0.614 58.482 58.000 -0.220 0.000 1.457 177 F CB 0.477 39.412 39.000 -0.108 0.000 1.095 177 F HN 0.331 nan 8.300 nan 0.000 0.574 178 T N -1.421 113.199 114.554 0.109 0.000 3.542 178 T HA 0.292 4.644 4.350 0.004 0.000 0.276 178 T C -2.783 171.961 174.700 0.074 0.000 1.412 178 T CA -2.029 60.125 62.100 0.091 0.000 1.664 178 T CB 0.484 69.404 68.868 0.087 0.000 0.863 178 T HN -0.268 nan 8.240 nan 0.000 0.661 179 P HA 0.430 nan 4.420 nan 0.000 0.268 179 P C -0.266 177.065 177.300 0.051 0.000 1.205 179 P CA -0.215 62.925 63.100 0.067 0.000 0.771 179 P CB 1.314 33.052 31.700 0.065 0.000 0.858 185 N N 1.103 119.790 118.700 -0.022 0.000 2.467 185 N HA 0.111 4.853 4.740 0.004 0.000 0.184 185 N C -0.066 175.587 175.510 0.237 0.000 1.106 185 N CA 1.251 54.372 53.050 0.118 0.000 0.892 185 N CB 0.325 38.929 38.487 0.195 0.000 0.969 185 N HN 0.873 nan 8.380 nan 0.000 0.454 186 W N -0.105 121.238 121.300 0.071 0.000 3.062 186 W HA 0.622 5.283 4.660 0.003 0.000 0.336 186 W C -0.706 175.876 176.519 0.106 0.000 1.224 186 W CA -0.968 56.455 57.345 0.130 0.000 1.159 186 W CB 0.307 29.908 29.460 0.235 0.000 1.454 186 W HN -0.145 nan 8.180 nan 0.000 0.569 187 S N 0.413 116.308 115.700 0.324 0.000 2.688 187 S HA 0.747 5.220 4.470 0.004 0.000 0.275 187 S C -1.301 173.520 174.600 0.368 0.000 1.175 187 S CA -1.116 57.164 58.200 0.133 0.000 0.818 187 S CB 1.957 65.157 63.200 0.000 0.000 1.157 187 S HN 0.525 nan 8.310 nan 0.000 0.482 188 L N 1.275 122.646 121.223 0.246 0.000 2.325 188 L HA 0.506 4.848 4.340 0.004 0.000 0.279 188 L C -0.226 176.732 176.870 0.147 0.000 1.054 188 L CA -0.986 54.030 54.840 0.294 0.000 0.804 188 L CB 0.894 43.130 42.059 0.296 0.000 1.200 188 L HN 0.582 nan 8.230 nan 0.000 0.436 189 L N 3.360 124.622 121.223 0.064 0.000 2.482 189 L HA 0.147 4.490 4.340 0.004 0.000 0.273 189 L C -1.714 175.153 176.870 -0.005 0.000 1.228 189 L CA -1.482 53.315 54.840 -0.073 0.000 0.827 189 L CB 0.050 41.889 42.059 -0.367 0.000 1.099 189 L HN 0.397 nan 8.230 nan 0.000 0.494 190 P HA -0.063 nan 4.420 nan 0.000 0.265 190 P C 0.039 177.358 177.300 0.031 0.000 1.193 190 P CA 0.106 63.233 63.100 0.044 0.000 0.765 190 P CB 0.618 32.366 31.700 0.080 0.000 0.823 191 E N 1.790 122.012 120.200 0.036 0.000 2.204 191 E HA -0.197 4.156 4.350 0.004 0.000 0.194 191 E C 0.731 177.347 176.600 0.028 0.000 0.989 191 E CA 1.057 57.471 56.400 0.023 0.000 0.824 191 E CB 0.041 29.745 29.700 0.007 0.000 0.756 191 E HN 0.484 nan 8.360 nan 0.000 0.477 192 D N -0.039 120.387 120.400 0.043 0.000 2.370 192 D HA 0.080 4.723 4.640 0.004 0.000 0.230 192 D C -0.210 176.140 176.300 0.083 0.000 1.143 192 D CA -0.123 53.907 54.000 0.051 0.000 0.834 192 D CB -0.064 40.764 40.800 0.046 0.000 0.944 192 D HN 0.121 nan 8.370 nan 0.000 0.504 193 A N 0.764 123.650 122.820 0.111 0.000 2.520 193 A HA 0.363 4.685 4.320 0.004 0.000 0.245 193 A C 0.643 178.325 177.584 0.164 0.000 1.072 193 A CA -0.369 51.785 52.037 0.194 0.000 0.761 193 A CB 0.307 19.407 19.000 0.165 0.000 1.004 193 A HN 0.508 nan 8.150 nan 0.000 0.499 194 V N 3.672 123.698 119.914 0.186 0.000 2.408 194 V HA 0.255 4.378 4.120 0.004 0.000 0.267 194 V C 1.141 177.310 176.094 0.125 0.000 1.047 194 V CA -0.029 62.329 62.300 0.097 0.000 0.937 194 V CB 0.398 32.259 31.823 0.063 0.000 0.999 194 V HN 0.686 nan 8.190 nan 0.000 0.472 195 V N 4.105 123.964 119.914 -0.092 0.000 2.370 195 V HA -0.255 3.867 4.120 0.004 0.000 0.252 195 V C 2.671 178.776 176.094 0.017 0.000 1.068 195 V CA 2.614 64.741 62.300 -0.288 0.000 1.061 195 V CB -0.939 30.601 31.823 -0.473 0.000 0.656 195 V HN 1.027 nan 8.190 nan 0.000 0.455 196 Q N -0.848 118.963 119.800 0.018 0.000 2.364 196 Q HA -0.186 4.157 4.340 0.004 0.000 0.207 196 Q C 1.784 177.843 176.000 0.099 0.000 0.970 196 Q CA 1.073 56.905 55.803 0.049 0.000 0.888 196 Q CB -0.183 28.544 28.738 -0.017 0.000 0.951 196 Q HN 0.650 nan 8.270 nan 0.000 0.469 197 D N -0.865 119.619 120.400 0.139 0.000 2.269 197 D HA -0.102 4.541 4.640 0.004 0.000 0.208 197 D C 0.922 177.227 176.300 0.008 0.000 0.963 197 D CA 1.130 55.169 54.000 0.063 0.000 0.864 197 D CB 0.180 40.999 40.800 0.032 0.000 0.936 197 D HN 0.316 nan 8.370 nan 0.000 0.505 198 Y N -0.766 119.615 120.300 0.135 0.000 2.609 198 Y HA 0.173 4.725 4.550 0.004 0.000 0.281 198 Y C 0.872 176.882 175.900 0.183 0.000 1.132 198 Y CA 0.093 58.306 58.100 0.188 0.000 1.264 198 Y CB 0.928 39.611 38.460 0.372 0.000 1.325 198 Y HN -0.317 nan 8.280 nan 0.000 0.514 199 V N 2.358 122.496 119.914 0.373 0.000 2.383 199 V HA 0.340 4.463 4.120 0.004 0.000 0.264 199 V C -2.699 173.626 176.094 0.387 0.000 1.001 199 V CA -2.082 60.436 62.300 0.363 0.000 0.828 199 V CB 0.462 32.518 31.823 0.388 0.000 1.069 199 V HN -0.076 nan 8.190 nan 0.000 0.451 200 P HA 0.146 nan 4.420 nan 0.000 0.267 200 P C 0.338 177.815 177.300 0.296 0.000 1.200 200 P CA 0.054 63.292 63.100 0.232 0.000 0.772 200 P CB 0.796 32.604 31.700 0.180 0.000 0.855 201 I N 4.975 125.598 120.570 0.088 0.000 2.815 201 I HA 0.001 4.173 4.170 0.004 0.000 0.291 201 I C -1.427 174.620 176.117 -0.118 0.000 1.209 201 I CA -1.104 60.169 61.300 -0.045 0.000 1.431 201 I CB 0.153 38.050 38.000 -0.172 0.000 1.351 201 I HN 0.347 nan 8.210 nan 0.000 0.585 202 P HA 0.058 nan 4.420 nan 0.000 0.270 202 P C -0.180 177.036 177.300 -0.140 0.000 1.223 202 P CA -0.097 62.792 63.100 -0.352 0.000 0.785 202 P CB 0.736 32.130 31.700 -0.510 0.000 0.923 203 T N -1.450 113.063 114.554 -0.068 0.000 3.038 203 T HA 0.030 4.383 4.350 0.004 0.000 0.244 203 T C 0.721 175.402 174.700 -0.032 0.000 1.016 203 T CA 0.686 62.762 62.100 -0.039 0.000 1.098 203 T CB -0.476 68.385 68.868 -0.011 0.000 0.954 203 T HN 0.670 nan 8.240 nan 0.000 0.469 204 T N 1.232 115.774 114.554 -0.020 0.000 2.939 204 T HA 0.325 4.678 4.350 0.004 0.000 0.319 204 T C 1.511 176.204 174.700 -0.012 0.000 1.082 204 T CA 0.575 62.671 62.100 -0.007 0.000 1.133 204 T CB 0.800 69.672 68.868 0.008 0.000 1.019 204 T HN 0.375 nan 8.240 nan 0.000 0.548 205 E N 1.371 121.567 120.200 -0.006 0.000 2.058 205 E HA -0.204 4.149 4.350 0.004 0.000 0.194 205 E C 1.931 178.530 176.600 -0.002 0.000 0.997 205 E CA 2.037 58.433 56.400 -0.007 0.000 0.801 205 E CB -1.041 28.657 29.700 -0.003 0.000 0.746 205 E HN 1.009 nan 8.360 nan 0.000 0.450 206 E N -0.157 120.049 120.200 0.010 0.000 2.033 206 E HA -0.182 4.170 4.350 0.004 0.000 0.199 206 E C 2.129 178.746 176.600 0.028 0.000 1.011 206 E CA 1.631 58.044 56.400 0.023 0.000 0.815 206 E CB -0.267 29.454 29.700 0.035 0.000 0.755 206 E HN 0.548 nan 8.360 nan 0.000 0.451 207 L N -0.075 121.166 121.223 0.031 0.000 2.492 207 L HA 0.000 4.343 4.340 0.004 0.000 0.223 207 L C 2.817 179.680 176.870 -0.012 0.000 1.132 207 L CA 0.791 55.668 54.840 0.062 0.000 0.850 207 L CB -0.381 41.726 42.059 0.079 0.000 0.966 207 L HN 0.165 nan 8.230 nan 0.000 0.454 208 K N 0.777 121.152 120.400 -0.042 0.000 2.148 208 K HA -0.007 4.315 4.320 0.004 0.000 0.204 208 K C 2.222 178.767 176.600 -0.092 0.000 1.050 208 K CA 1.257 57.498 56.287 -0.078 0.000 0.942 208 K CB -1.063 31.403 32.500 -0.056 0.000 0.724 208 K HN 0.385 nan 8.250 nan 0.000 0.446 209 A N 0.541 123.324 122.820 -0.062 0.000 2.084 209 A HA 0.100 4.422 4.320 0.004 0.000 0.221 209 A C 1.288 178.809 177.584 -0.106 0.000 1.161 209 A CA 1.225 53.226 52.037 -0.059 0.000 0.653 209 A CB -0.529 18.456 19.000 -0.025 0.000 0.802 209 A HN 0.338 nan 8.150 nan 0.000 0.457 210 V N 0.556 120.356 119.914 -0.189 0.000 2.470 210 V HA 0.406 4.528 4.120 0.004 0.000 0.276 210 V C 1.151 177.041 176.094 -0.338 0.000 1.040 210 V CA 0.294 62.377 62.300 -0.362 0.000 1.008 210 V CB 0.408 31.753 31.823 -0.796 0.000 0.990 210 V HN 0.523 nan 8.190 nan 0.000 0.477 211 R N 4.844 125.210 120.500 -0.223 0.000 2.893 211 R HA 0.511 4.854 4.340 0.004 0.000 0.243 211 R C -0.442 175.770 176.300 -0.147 0.000 1.481 211 R CA -0.144 55.871 56.100 -0.142 0.000 1.250 211 R CB -0.229 30.047 30.300 -0.040 0.000 1.213 211 R HN 0.580 nan 8.270 nan 0.000 0.609 212 V N 1.255 121.011 119.914 -0.262 0.000 2.546 212 V HA 0.560 4.683 4.120 0.004 0.000 0.284 212 V C 0.566 176.490 176.094 -0.284 0.000 1.050 212 V CA -0.397 61.699 62.300 -0.339 0.000 0.981 212 V CB 1.798 33.283 31.823 -0.564 0.000 0.990 212 V HN 0.760 nan 8.190 nan 0.000 0.474 213 S N 2.060 117.605 115.700 -0.258 0.000 2.521 213 S HA 0.513 4.986 4.470 0.004 0.000 0.295 213 S C 0.428 174.765 174.600 -0.438 0.000 1.098 213 S CA 0.024 58.065 58.200 -0.264 0.000 0.999 213 S CB 1.709 64.847 63.200 -0.103 0.000 1.034 213 S HN 0.990 nan 8.310 nan 0.000 0.483 214 T N 0.556 114.848 114.554 -0.437 0.000 3.215 214 T HA 0.346 4.699 4.350 0.004 0.000 0.271 214 T C -0.124 174.439 174.700 -0.228 0.000 1.012 214 T CA -0.473 61.380 62.100 -0.411 0.000 0.899 214 T CB -0.043 68.541 68.868 -0.473 0.000 1.089 214 T HN 0.486 nan 8.240 nan 0.000 0.552 215 E N 1.127 121.220 120.200 -0.178 0.000 2.366 215 E HA 0.468 4.821 4.350 0.004 0.000 0.266 215 E C 1.294 177.838 176.600 -0.092 0.000 1.051 215 E CA 0.059 56.385 56.400 -0.122 0.000 0.884 215 E CB 1.334 30.966 29.700 -0.113 0.000 1.006 215 E HN 0.342 nan 8.360 nan 0.000 0.417 216 A N 4.032 126.813 122.820 -0.064 0.000 1.933 216 A HA -0.227 4.096 4.320 0.004 0.000 0.218 216 A C 1.487 179.056 177.584 -0.026 0.000 1.175 216 A CA 1.656 53.672 52.037 -0.035 0.000 0.628 216 A CB -0.456 18.533 19.000 -0.017 0.000 0.814 216 A HN 0.694 nan 8.150 nan 0.000 0.444 217 N N -0.697 117.979 118.700 -0.041 0.000 2.457 217 N HA -0.084 4.659 4.740 0.004 0.000 0.180 217 N C 1.576 177.032 175.510 -0.091 0.000 1.050 217 N CA 1.227 54.249 53.050 -0.047 0.000 0.906 217 N CB -0.483 37.977 38.487 -0.046 0.000 0.968 217 N HN 0.542 nan 8.380 nan 0.000 0.445 218 R N 1.197 121.623 120.500 -0.124 0.000 2.173 218 R HA 0.116 4.459 4.340 0.004 0.000 0.208 218 R C 1.360 177.607 176.300 -0.089 0.000 1.035 218 R CA 0.538 56.505 56.100 -0.220 0.000 1.004 218 R CB -1.149 28.982 30.300 -0.282 0.000 0.917 218 R HN 0.331 nan 8.270 nan 0.000 0.462 219 S N 0.593 116.301 115.700 0.014 0.000 2.702 219 S HA -0.013 4.460 4.470 0.004 0.000 0.314 219 S C 1.342 176.022 174.600 0.133 0.000 1.244 219 S CA -0.012 58.269 58.200 0.135 0.000 1.058 219 S CB -0.202 63.072 63.200 0.123 0.000 0.783 219 S HN 0.437 nan 8.310 nan 0.000 0.503 220 I N 5.486 126.195 120.570 0.231 0.000 2.394 220 I HA -0.042 4.131 4.170 0.004 0.000 0.251 220 I C 0.262 176.277 176.117 -0.171 0.000 1.136 220 I CA 0.958 62.285 61.300 0.046 0.000 1.425 220 I CB 0.110 38.135 38.000 0.041 0.000 1.079 220 I HN 0.403 nan 8.210 nan 0.000 0.425 221 V N 3.853 123.738 119.914 -0.048 0.000 2.432 221 V HA 0.223 4.345 4.120 0.004 0.000 0.275 221 V C -2.153 173.917 176.094 -0.040 0.000 1.043 221 V CA -1.465 60.734 62.300 -0.168 0.000 0.925 221 V CB 0.698 32.455 31.823 -0.109 0.000 0.985 221 V HN 0.125 nan 8.190 nan 0.000 0.466 222 P HA 0.096 nan 4.420 nan 0.000 0.265 222 P C -0.441 176.887 177.300 0.047 0.000 1.193 222 P CA -0.161 62.938 63.100 -0.000 0.000 0.765 222 P CB 0.275 31.991 31.700 0.026 0.000 0.823 223 I N 2.580 123.188 120.570 0.063 0.000 2.436 223 I HA 0.054 4.227 4.170 0.004 0.000 0.289 223 I C 1.025 177.206 176.117 0.106 0.000 1.083 223 I CA 0.213 61.544 61.300 0.052 0.000 1.372 223 I CB -0.779 37.240 38.000 0.032 0.000 1.408 223 I HN 0.340 nan 8.210 nan 0.000 0.516 224 S N 6.822 122.619 115.700 0.162 0.000 2.537 224 S HA 0.562 5.035 4.470 0.004 0.000 0.301 224 S C 0.772 175.618 174.600 0.410 0.000 1.092 224 S CA -0.896 57.464 58.200 0.266 0.000 1.048 224 S CB 2.490 65.866 63.200 0.293 0.000 1.053 224 S HN 0.559 nan 8.310 nan 0.000 0.501 225 R N 1.039 121.711 120.500 0.287 0.000 2.210 225 R HA 0.207 4.550 4.340 0.004 0.000 0.203 225 R C 1.814 178.245 176.300 0.218 0.000 1.010 225 R CA 0.592 56.852 56.100 0.267 0.000 1.008 225 R CB -0.878 29.458 30.300 0.060 0.000 0.923 225 R HN 1.006 nan 8.270 nan 0.000 0.469 226 G N 1.843 110.692 108.800 0.082 0.000 2.685 226 G HA2 -0.378 3.584 3.960 0.004 0.000 0.329 226 G HA3 -0.378 3.584 3.960 0.004 0.000 0.329 226 G C 0.573 175.373 174.900 -0.167 0.000 1.271 226 G CA 0.578 45.551 45.100 -0.213 0.000 1.003 226 G HN 0.311 nan 8.290 nan 0.000 0.549 227 Q N 1.498 121.134 119.800 -0.274 0.000 2.365 227 Q HA 0.129 4.472 4.340 0.004 0.000 0.203 227 Q C 1.470 177.434 176.000 -0.060 0.000 0.929 227 Q CA 0.170 55.887 55.803 -0.143 0.000 0.948 227 Q CB 0.174 28.820 28.738 -0.153 0.000 1.043 227 Q HN 0.581 nan 8.270 nan 0.000 0.505 228 R N 1.266 121.747 120.500 -0.032 0.000 2.756 228 R HA 0.027 4.369 4.340 0.004 0.000 0.264 228 R C 0.341 176.657 176.300 0.027 0.000 1.026 228 R CA 0.245 56.360 56.100 0.024 0.000 1.121 228 R CB 0.318 30.652 30.300 0.056 0.000 0.999 228 R HN 0.227 nan 8.270 nan 0.000 0.449 229 Q N 1.731 121.550 119.800 0.032 0.000 2.395 229 Q HA 0.037 4.380 4.340 0.004 0.000 0.271 229 Q C -0.395 175.652 176.000 0.079 0.000 1.026 229 Q CA 0.627 56.458 55.803 0.046 0.000 0.900 229 Q CB 0.691 29.452 28.738 0.038 0.000 1.266 229 Q HN 0.273 nan 8.270 nan 0.000 0.430 230 K N 0.344 120.806 120.400 0.103 0.000 2.207 230 K HA 0.237 4.559 4.320 0.004 0.000 0.255 230 K C 0.223 176.909 176.600 0.145 0.000 0.941 230 K CA -0.285 56.099 56.287 0.161 0.000 0.825 230 K CB 1.567 34.157 32.500 0.152 0.000 1.119 230 K HN 0.639 nan 8.250 nan 0.000 0.430 231 S N -0.634 115.177 115.700 0.184 0.000 2.524 231 S HA 0.033 4.505 4.470 0.004 0.000 0.215 231 S C 0.627 175.275 174.600 0.080 0.000 0.986 231 S CA -0.354 57.918 58.200 0.119 0.000 0.911 231 S CB 0.418 63.693 63.200 0.125 0.000 0.805 231 S HN 0.374 nan 8.310 nan 0.000 0.501 232 S N 2.081 117.835 115.700 0.091 0.000 2.513 232 S HA 0.438 4.910 4.470 0.004 0.000 0.299 232 S C -0.555 174.095 174.600 0.082 0.000 1.087 232 S CA -0.567 57.671 58.200 0.063 0.000 1.012 232 S CB 1.442 64.664 63.200 0.036 0.000 1.044 232 S HN 0.325 nan 8.310 nan 0.000 0.485 233 D N 2.283 122.723 120.400 0.067 0.000 2.358 233 D HA 0.114 4.756 4.640 0.004 0.000 0.224 233 D C 0.222 176.564 176.300 0.070 0.000 1.123 233 D CA -0.146 53.895 54.000 0.068 0.000 0.833 233 D CB 0.004 40.836 40.800 0.053 0.000 0.946 233 D HN 0.607 nan 8.370 nan 0.000 0.505 234 E N 0.231 120.479 120.200 0.080 0.000 2.175 234 E HA 0.412 4.764 4.350 0.004 0.000 0.278 234 E C -0.867 175.797 176.600 0.105 0.000 0.969 234 E CA -0.501 55.948 56.400 0.083 0.000 0.796 234 E CB 1.002 30.752 29.700 0.084 0.000 1.104 234 E HN -0.076 nan 8.360 nan 0.000 0.395 235 S N 2.400 118.155 115.700 0.091 0.000 2.689 235 S HA 0.598 5.070 4.470 0.004 0.000 0.306 235 S C -1.420 173.231 174.600 0.086 0.000 1.104 235 S CA -0.731 57.530 58.200 0.102 0.000 0.973 235 S CB 1.789 65.037 63.200 0.081 0.000 1.121 235 S HN 0.662 nan 8.310 nan 0.000 0.523 236 C N 2.429 121.792 119.300 0.104 0.000 2.642 236 C HA 0.671 5.133 4.460 0.004 0.000 0.344 236 C C -1.308 173.738 174.990 0.093 0.000 1.110 236 C CA -0.664 58.405 59.018 0.085 0.000 1.298 236 C CB 0.142 27.920 27.740 0.063 0.000 1.827 236 C HN 0.856 nan 8.230 nan 0.000 0.467 237 L N 6.627 127.893 121.223 0.072 0.000 2.289 237 L HA 0.807 5.150 4.340 0.004 0.000 0.285 237 L C -0.538 176.377 176.870 0.074 0.000 1.049 237 L CA 0.206 55.078 54.840 0.053 0.000 0.804 237 L CB 1.566 43.693 42.059 0.114 0.000 1.195 237 L HN 0.571 nan 8.230 nan 0.000 0.428 238 V N 5.567 125.486 119.914 0.008 0.000 2.555 238 V HA 0.573 4.696 4.120 0.004 0.000 0.302 238 V C -0.545 175.473 176.094 -0.127 0.000 1.038 238 V CA -0.714 61.574 62.300 -0.020 0.000 0.887 238 V CB 1.876 33.712 31.823 0.021 0.000 0.991 238 V HN 0.515 nan 8.190 nan 0.000 0.434 239 V N 5.956 125.793 119.914 -0.129 0.000 2.487 239 V HA 0.537 4.660 4.120 0.004 0.000 0.298 239 V C -0.571 175.096 176.094 -0.712 0.000 1.028 239 V CA -0.539 61.520 62.300 -0.401 0.000 0.860 239 V CB 1.592 33.261 31.823 -0.257 0.000 0.991 239 V HN 0.629 nan 8.190 nan 0.000 0.427 240 L N 5.046 125.863 121.223 -0.678 0.000 2.325 240 L HA 0.667 5.010 4.340 0.004 0.000 0.278 240 L C -0.452 176.015 176.870 -0.671 0.000 1.023 240 L CA 0.114 54.591 54.840 -0.605 0.000 0.811 240 L CB 1.207 43.035 42.059 -0.383 0.000 1.249 240 L HN 0.413 nan 8.230 nan 0.000 0.431 241 F N 0.402 120.313 119.950 -0.065 0.000 2.509 241 F HA 0.743 5.273 4.527 0.005 0.000 0.334 241 F C 0.698 176.491 175.800 -0.012 0.000 1.060 241 F CA -1.062 56.934 58.000 -0.007 0.000 0.997 241 F CB 0.951 39.968 39.000 0.028 0.000 1.271 241 F HN 0.497 nan 8.300 nan 0.000 0.488 242 A N 0.716 123.654 122.820 0.197 0.000 2.511 242 A HA 0.564 4.887 4.320 0.004 0.000 0.242 242 A C 0.350 177.978 177.584 0.074 0.000 1.069 242 A CA 0.776 52.872 52.037 0.098 0.000 0.763 242 A CB -0.673 18.383 19.000 0.093 0.000 1.001 242 A HN 1.130 nan 8.150 nan 0.000 0.498 243 G N 0.616 109.429 108.800 0.021 0.000 2.349 243 G HA2 0.403 4.365 3.960 0.004 0.000 0.294 243 G HA3 0.403 4.365 3.960 0.004 0.000 0.294 243 G C -0.240 174.592 174.900 -0.114 0.000 1.380 243 G CA 0.008 45.093 45.100 -0.026 0.000 0.811 243 G HN 0.379 nan 8.290 nan 0.000 0.519 244 D N -0.779 119.453 120.400 -0.280 0.000 2.104 244 D HA -0.065 4.577 4.640 0.004 0.000 0.194 244 D C 0.975 176.948 176.300 -0.545 0.000 0.994 244 D CA 1.796 55.444 54.000 -0.587 0.000 0.830 244 D CB 0.027 40.126 40.800 -1.168 0.000 0.959 244 D HN 0.446 nan 8.370 nan 0.000 0.452 245 Y N -0.505 119.824 120.300 0.050 0.000 2.696 245 Y HA 0.220 4.772 4.550 0.004 0.000 0.260 245 Y C 1.878 177.795 175.900 0.028 0.000 1.165 245 Y CA -0.337 57.793 58.100 0.051 0.000 1.189 245 Y CB 0.438 38.938 38.460 0.067 0.000 1.180 245 Y HN -0.226 nan 8.280 nan 0.000 0.538 246 T N 0.527 115.131 114.554 0.082 0.000 2.746 246 T HA -0.170 4.183 4.350 0.004 0.000 0.267 246 T C 1.923 176.624 174.700 0.001 0.000 1.039 246 T CA 1.679 63.783 62.100 0.007 0.000 1.142 246 T CB -0.129 68.722 68.868 -0.029 0.000 0.866 246 T HN 0.338 nan 8.240 nan 0.000 0.444 247 I N 1.242 121.854 120.570 0.069 0.000 2.179 247 I HA -0.161 4.012 4.170 0.004 0.000 0.242 247 I C 2.832 179.054 176.117 0.175 0.000 1.088 247 I CA 1.131 62.523 61.300 0.153 0.000 1.357 247 I CB -0.399 37.724 38.000 0.206 0.000 1.051 247 I HN 0.180 nan 8.210 nan 0.000 0.409 248 A N 0.747 123.662 122.820 0.158 0.000 1.902 248 A HA -0.214 4.109 4.320 0.004 0.000 0.217 248 A C 2.050 179.734 177.584 0.165 0.000 1.181 248 A CA 1.937 54.068 52.037 0.156 0.000 0.623 248 A CB -0.691 18.405 19.000 0.159 0.000 0.818 248 A HN 0.399 nan 8.150 nan 0.000 0.443 249 N N 0.604 119.392 118.700 0.148 0.000 2.104 249 N HA -0.120 4.623 4.740 0.004 0.000 0.190 249 N C 1.826 177.368 175.510 0.054 0.000 1.024 249 N CA 1.672 54.788 53.050 0.110 0.000 0.853 249 N CB -0.588 37.796 38.487 -0.171 0.000 1.008 249 N HN 0.479 nan 8.380 nan 0.000 0.424 250 A N 1.245 124.067 122.820 0.003 0.000 1.898 250 A HA -0.079 4.243 4.320 0.004 0.000 0.216 250 A C 2.244 179.933 177.584 0.174 0.000 1.181 250 A CA 1.064 53.101 52.037 -0.001 0.000 0.620 250 A CB -0.327 18.558 19.000 -0.190 0.000 0.819 250 A HN 0.206 nan 8.150 nan 0.000 0.442 251 R N -0.473 120.157 120.500 0.217 0.000 2.073 251 R HA -0.123 4.220 4.340 0.004 0.000 0.234 251 R C 2.674 179.082 176.300 0.179 0.000 1.134 251 R CA 1.913 58.136 56.100 0.205 0.000 0.952 251 R CB -0.483 29.912 30.300 0.157 0.000 0.850 251 R HN 0.536 nan 8.270 nan 0.000 0.433 252 K N 1.194 121.706 120.400 0.186 0.000 2.074 252 K HA -0.156 4.166 4.320 0.004 0.000 0.209 252 K C 1.952 178.674 176.600 0.204 0.000 1.048 252 K CA 1.794 58.190 56.287 0.182 0.000 0.926 252 K CB -0.994 31.639 32.500 0.221 0.000 0.713 252 K HN 0.123 nan 8.250 nan 0.000 0.444 253 L N 0.181 121.580 121.223 0.294 0.000 2.109 253 L HA 0.109 4.452 4.340 0.004 0.000 0.207 253 L C 2.397 179.379 176.870 0.186 0.000 1.086 253 L CA 1.339 56.333 54.840 0.256 0.000 0.760 253 L CB -0.144 42.092 42.059 0.295 0.000 0.910 253 L HN 0.450 nan 8.230 nan 0.000 0.437 254 I N -0.312 120.443 120.570 0.309 0.000 2.179 254 I HA -0.297 3.876 4.170 0.004 0.000 0.242 254 I C 2.011 178.260 176.117 0.221 0.000 1.088 254 I CA 1.416 62.947 61.300 0.386 0.000 1.357 254 I CB -0.535 37.673 38.000 0.346 0.000 1.051 254 I HN 0.265 nan 8.210 nan 0.000 0.409 255 D N 0.579 121.072 120.400 0.155 0.000 2.123 255 D HA -0.171 4.471 4.640 0.004 0.000 0.196 255 D C 2.181 178.520 176.300 0.064 0.000 0.992 255 D CA 1.078 55.138 54.000 0.099 0.000 0.833 255 D CB -0.223 40.619 40.800 0.071 0.000 0.954 255 D HN 0.304 nan 8.370 nan 0.000 0.455 256 E N -0.119 120.103 120.200 0.036 0.000 2.072 256 E HA -0.081 4.271 4.350 0.004 0.000 0.191 256 E C 2.182 178.766 176.600 -0.027 0.000 0.985 256 E CA 0.543 56.935 56.400 -0.012 0.000 0.801 256 E CB -0.139 29.531 29.700 -0.050 0.000 0.750 256 E HN 0.291 nan 8.360 nan 0.000 0.452 257 M N 0.294 119.835 119.600 -0.098 0.000 2.099 257 M HA -0.094 4.389 4.480 0.004 0.000 0.262 257 M C 2.481 178.858 176.300 0.129 0.000 1.067 257 M CA 0.846 56.053 55.300 -0.155 0.000 1.124 257 M CB -0.841 31.291 32.600 -0.780 0.000 1.353 257 M HN -0.053 nan 8.290 nan 0.000 0.410 258 V N 0.212 120.224 119.914 0.164 0.000 2.343 258 V HA -0.177 3.946 4.120 0.004 0.000 0.247 258 V C 2.576 178.753 176.094 0.139 0.000 1.051 258 V CA 2.015 64.443 62.300 0.213 0.000 1.036 258 V CB -1.584 30.378 31.823 0.231 0.000 0.654 258 V HN 0.585 nan 8.190 nan 0.000 0.451 259 G N -0.480 108.377 108.800 0.096 0.000 2.448 259 G HA2 -0.222 3.741 3.960 0.004 0.000 0.219 259 G HA3 -0.222 3.741 3.960 0.004 0.000 0.219 259 G C 1.499 176.429 174.900 0.049 0.000 1.127 259 G CA 0.445 45.580 45.100 0.059 0.000 0.766 259 G HN 0.491 nan 8.290 nan 0.000 0.552 260 K N -0.112 120.339 120.400 0.085 0.000 2.444 260 K HA 0.249 4.571 4.320 0.004 0.000 0.193 260 K C 1.526 178.082 176.600 -0.072 0.000 1.024 260 K CA 0.371 56.707 56.287 0.081 0.000 1.077 260 K CB 0.299 32.935 32.500 0.228 0.000 0.833 260 K HN 0.310 nan 8.250 nan 0.000 0.517 261 G N 1.173 109.931 108.800 -0.070 0.000 2.157 261 G HA2 -0.249 3.714 3.960 0.004 0.000 0.239 261 G HA3 -0.249 3.714 3.960 0.004 0.000 0.239 261 G C -0.026 174.590 174.900 -0.472 0.000 0.982 261 G CA -0.413 44.555 45.100 -0.221 0.000 0.650 261 G HN 0.161 nan 8.290 nan 0.000 0.527 262 F N 0.040 119.928 119.950 -0.104 0.000 2.380 262 F HA 0.726 5.255 4.527 0.004 0.000 0.325 262 F C 0.682 176.565 175.800 0.137 0.000 1.136 262 F CA -0.666 57.261 58.000 -0.122 0.000 1.171 262 F CB 0.479 39.434 39.000 -0.075 0.000 1.230 262 F HN -0.072 nan 8.300 nan 0.000 0.554 263 F N 1.926 122.091 119.950 0.359 0.000 2.443 263 F HA 0.397 4.926 4.527 0.005 0.000 0.335 263 F C -0.204 175.816 175.800 0.367 0.000 1.104 263 F CA -1.501 56.671 58.000 0.286 0.000 1.013 263 F CB 1.203 40.322 39.000 0.197 0.000 1.136 263 F HN 0.091 nan 8.300 nan 0.000 0.470 264 L N 4.186 125.702 121.223 0.489 0.000 2.283 264 L HA 0.368 4.711 4.340 0.004 0.000 0.287 264 L C 0.116 177.088 176.870 0.169 0.000 1.073 264 L CA 0.225 55.209 54.840 0.240 0.000 0.822 264 L CB 0.665 42.844 42.059 0.200 0.000 1.186 264 L HN 0.549 nan 8.230 nan 0.000 0.436 265 V N 3.779 123.754 119.914 0.101 0.000 2.426 265 V HA 0.136 4.259 4.120 0.004 0.000 0.242 265 V C 0.736 176.870 176.094 0.067 0.000 1.036 265 V CA 0.979 63.346 62.300 0.111 0.000 1.044 265 V CB -0.446 31.446 31.823 0.116 0.000 0.688 265 V HN 0.913 nan 8.190 nan 0.000 0.462 266 Q N -1.172 118.637 119.800 0.015 0.000 2.702 266 Q HA 0.445 4.788 4.340 0.004 0.000 0.289 266 Q C -1.268 174.720 176.000 -0.020 0.000 0.923 266 Q CA -0.083 55.724 55.803 0.007 0.000 0.787 266 Q CB 2.357 31.071 28.738 -0.040 0.000 1.476 266 Q HN 0.433 nan 8.270 nan 0.000 0.402 267 T N -0.779 113.779 114.554 0.006 0.000 2.804 267 T HA 0.897 5.249 4.350 0.004 0.000 0.290 267 T C -1.239 173.480 174.700 0.031 0.000 1.099 267 T CA -0.754 61.355 62.100 0.015 0.000 1.011 267 T CB 2.221 71.191 68.868 0.169 0.000 1.291 267 T HN 0.572 nan 8.240 nan 0.000 0.523 268 K N -0.556 119.859 120.400 0.025 0.000 2.587 268 K HA 0.512 4.835 4.320 0.004 0.000 0.276 268 K C -2.090 174.553 176.600 0.072 0.000 0.956 268 K CA -0.437 55.900 56.287 0.083 0.000 0.857 268 K CB 2.268 34.880 32.500 0.186 0.000 1.431 268 K HN 0.877 nan 8.250 nan 0.000 0.420 269 E N 2.828 123.101 120.200 0.121 0.000 2.244 269 E HA 0.575 4.927 4.350 0.004 0.000 0.260 269 E C -1.483 175.188 176.600 0.117 0.000 0.884 269 E CA -0.839 55.624 56.400 0.105 0.000 0.777 269 E CB 1.348 31.136 29.700 0.148 0.000 1.197 269 E HN 0.437 nan 8.360 nan 0.000 0.416 270 V N 0.366 120.367 119.914 0.145 0.000 3.178 270 V HA 0.540 4.662 4.120 0.004 0.000 0.302 270 V C -0.153 176.043 176.094 0.169 0.000 1.262 270 V CA -1.142 61.239 62.300 0.135 0.000 1.030 270 V CB 1.687 33.567 31.823 0.094 0.000 1.074 270 V HN 0.514 nan 8.190 nan 0.000 0.438 271 S N 2.672 118.458 115.700 0.144 0.000 2.564 271 S HA 0.640 5.112 4.470 0.004 0.000 0.278 271 S C -0.349 174.352 174.600 0.169 0.000 1.333 271 S CA -0.310 57.970 58.200 0.134 0.000 1.048 271 S CB 0.645 63.897 63.200 0.087 0.000 0.900 271 S HN 0.859 nan 8.310 nan 0.000 0.505 272 M N 3.188 122.840 119.600 0.088 0.000 2.259 272 M HA 0.381 4.863 4.480 0.004 0.000 0.304 272 M C -1.172 175.039 176.300 -0.149 0.000 1.019 272 M CA -0.571 54.665 55.300 -0.106 0.000 0.922 272 M CB 1.119 33.705 32.600 -0.024 0.000 1.600 272 M HN 0.510 nan 8.290 nan 0.000 0.433 273 K N 2.240 122.470 120.400 -0.284 0.000 2.098 273 K HA 0.545 4.868 4.320 0.004 0.000 0.244 273 K C 0.915 177.387 176.600 -0.214 0.000 1.014 273 K CA -0.086 56.085 56.287 -0.194 0.000 0.917 273 K CB 0.876 33.269 32.500 -0.179 0.000 1.072 273 K HN 0.808 nan 8.250 nan 0.000 0.477 274 A N 1.093 123.837 122.820 -0.128 0.000 1.917 274 A HA -0.267 4.055 4.320 0.004 0.000 0.219 274 A C 2.129 179.617 177.584 -0.160 0.000 1.182 274 A CA 2.042 54.016 52.037 -0.105 0.000 0.633 274 A CB -0.601 18.361 19.000 -0.062 0.000 0.819 274 A HN 0.951 nan 8.150 nan 0.000 0.448 275 E N -0.185 119.907 120.200 -0.181 0.000 2.038 275 E HA -0.267 4.086 4.350 0.004 0.000 0.195 275 E C 1.403 177.825 176.600 -0.297 0.000 1.000 275 E CA 1.615 57.898 56.400 -0.194 0.000 0.803 275 E CB -0.222 29.378 29.700 -0.166 0.000 0.750 275 E HN 0.629 nan 8.360 nan 0.000 0.448 276 D N 0.358 120.471 120.400 -0.479 0.000 2.104 276 D HA -0.179 4.464 4.640 0.004 0.000 0.194 276 D C 1.901 177.766 176.300 -0.725 0.000 0.994 276 D CA 1.383 54.908 54.000 -0.791 0.000 0.830 276 D CB -0.504 39.305 40.800 -1.652 0.000 0.959 276 D HN 0.301 nan 8.370 nan 0.000 0.452 277 A N 1.027 123.470 122.820 -0.629 0.000 1.917 277 A HA -0.286 4.036 4.320 0.004 0.000 0.219 277 A C 2.198 179.519 177.584 -0.437 0.000 1.182 277 A CA 1.869 53.503 52.037 -0.671 0.000 0.633 277 A CB -0.794 18.122 19.000 -0.139 0.000 0.819 277 A HN 0.237 nan 8.150 nan 0.000 0.448 278 Q N -0.878 118.787 119.800 -0.224 0.000 2.050 278 Q HA -0.179 4.164 4.340 0.004 0.000 0.202 278 Q C 2.403 178.326 176.000 -0.128 0.000 0.980 278 Q CA 1.760 57.500 55.803 -0.106 0.000 0.840 278 Q CB -0.171 28.518 28.738 -0.082 0.000 0.898 278 Q HN 0.651 nan 8.270 nan 0.000 0.424 279 R N -0.444 119.940 120.500 -0.194 0.000 2.092 279 R HA -0.084 4.258 4.340 0.004 0.000 0.231 279 R C 2.211 178.415 176.300 -0.160 0.000 1.119 279 R CA 1.266 57.278 56.100 -0.147 0.000 0.970 279 R CB -0.111 30.105 30.300 -0.140 0.000 0.864 279 R HN 0.121 nan 8.270 nan 0.000 0.440 280 V N -0.058 119.660 119.914 -0.326 0.000 2.426 280 V HA -0.100 4.023 4.120 0.004 0.000 0.242 280 V C 1.560 177.495 176.094 -0.265 0.000 1.036 280 V CA 1.402 63.494 62.300 -0.346 0.000 1.044 280 V CB -0.286 31.205 31.823 -0.554 0.000 0.688 280 V HN 0.116 nan 8.190 nan 0.000 0.462 281 F N -0.015 119.778 119.950 -0.262 0.000 2.743 281 F HA 0.330 4.859 4.527 0.004 0.000 0.297 281 F C 1.572 177.415 175.800 0.071 0.000 1.131 281 F CA -0.684 57.188 58.000 -0.213 0.000 1.426 281 F CB -0.897 38.068 39.000 -0.059 0.000 1.116 281 F HN 0.084 nan 8.300 nan 0.000 0.583 282 R N 0.398 120.994 120.500 0.161 0.000 3.853 282 R HA -0.344 3.999 4.340 0.004 0.000 0.440 282 R C 1.447 177.839 176.300 0.154 0.000 0.241 282 R CA 1.862 58.042 56.100 0.132 0.000 1.395 282 R CB -1.318 29.065 30.300 0.138 0.000 0.984 282 R HN 0.229 nan 8.270 nan 0.000 0.570 283 E N 1.126 121.413 120.200 0.144 0.000 2.338 283 E HA -0.108 4.244 4.350 0.004 0.000 0.197 283 E C 1.322 178.000 176.600 0.130 0.000 1.007 283 E CA 0.922 57.389 56.400 0.112 0.000 0.849 283 E CB 0.005 29.756 29.700 0.085 0.000 0.774 283 E HN 0.238 nan 8.360 nan 0.000 0.506 284 K N 0.077 120.612 120.400 0.225 0.000 2.426 284 K HA 0.105 4.428 4.320 0.004 0.000 0.193 284 K C 1.891 178.638 176.600 0.245 0.000 1.028 284 K CA 0.337 56.757 56.287 0.222 0.000 1.047 284 K CB 0.300 33.030 32.500 0.384 0.000 0.821 284 K HN 0.017 nan 8.250 nan 0.000 0.513 285 A N 2.676 125.699 122.820 0.338 0.000 1.884 285 A HA -0.159 4.164 4.320 0.004 0.000 0.219 285 A C -0.558 177.129 177.584 0.172 0.000 1.197 285 A CA 1.522 53.788 52.037 0.381 0.000 0.637 285 A CB -1.506 17.632 19.000 0.230 0.000 0.827 285 A HN 0.150 nan 8.150 nan 0.000 0.450 286 P HA -0.117 nan 4.420 nan 0.000 0.219 286 P C 0.461 177.683 177.300 -0.131 0.000 1.146 286 P CA 1.376 64.457 63.100 -0.031 0.000 0.808 286 P CB -0.133 31.544 31.700 -0.037 0.000 0.779 287 D N -1.826 118.402 120.400 -0.286 0.000 2.264 287 D HA -0.068 4.574 4.640 0.004 0.000 0.208 287 D C 1.349 177.287 176.300 -0.602 0.000 0.966 287 D CA 1.103 54.789 54.000 -0.523 0.000 0.864 287 D CB -0.341 39.963 40.800 -0.827 0.000 0.933 287 D HN 0.329 nan 8.370 nan 0.000 0.499 288 F N -0.291 119.553 119.950 -0.177 0.000 2.727 288 F HA 0.209 4.739 4.527 0.005 0.000 0.302 288 F C 2.168 177.800 175.800 -0.281 0.000 1.107 288 F CA -0.326 57.436 58.000 -0.397 0.000 1.277 288 F CB 0.238 38.983 39.000 -0.426 0.000 1.079 288 F HN -0.198 nan 8.300 nan 0.000 0.594 289 L N 1.112 122.357 121.223 0.035 0.000 2.043 289 L HA -0.185 4.158 4.340 0.004 0.000 0.212 289 L C -0.560 176.294 176.870 -0.027 0.000 1.075 289 L CA 1.635 56.487 54.840 0.020 0.000 0.752 289 L CB -1.967 40.098 42.059 0.011 0.000 0.891 289 L HN 0.076 nan 8.230 nan 0.000 0.432 290 P HA -0.095 nan 4.420 nan 0.000 0.234 290 P C 1.371 178.638 177.300 -0.055 0.000 1.167 290 P CA 1.087 64.156 63.100 -0.053 0.000 0.763 290 P CB 0.077 31.741 31.700 -0.061 0.000 0.835 291 L N -2.337 118.826 121.223 -0.100 0.000 2.616 291 L HA 0.157 4.499 4.340 0.004 0.000 0.229 291 L C 1.834 178.719 176.870 0.024 0.000 1.110 291 L CA 0.080 54.862 54.840 -0.097 0.000 0.884 291 L CB -0.329 41.533 42.059 -0.328 0.000 1.115 291 L HN -0.053 nan 8.230 nan 0.000 0.481 292 L N -0.189 121.059 121.223 0.043 0.000 2.179 292 L HA -0.056 4.286 4.340 0.004 0.000 0.208 292 L C 2.101 179.025 176.870 0.090 0.000 1.096 292 L CA 0.771 55.686 54.840 0.124 0.000 0.779 292 L CB -0.436 41.682 42.059 0.098 0.000 0.922 292 L HN 0.295 nan 8.230 nan 0.000 0.443 293 N N 0.784 119.514 118.700 0.051 0.000 2.331 293 N HA -0.140 4.602 4.740 0.004 0.000 0.180 293 N C 1.649 177.186 175.510 0.046 0.000 1.019 293 N CA 1.017 54.090 53.050 0.039 0.000 0.881 293 N CB 0.110 38.609 38.487 0.020 0.000 0.972 293 N HN 0.167 nan 8.380 nan 0.000 0.435 294 K N -1.044 119.389 120.400 0.056 0.000 2.209 294 K HA 0.136 4.458 4.320 0.004 0.000 0.204 294 K C 0.835 177.471 176.600 0.061 0.000 1.048 294 K CA 0.850 57.169 56.287 0.053 0.000 0.940 294 K CB -0.007 32.527 32.500 0.056 0.000 0.729 294 K HN 0.270 nan 8.250 nan 0.000 0.451 295 G N -0.197 108.651 108.800 0.081 0.000 2.341 295 G HA2 0.105 4.067 3.960 0.004 0.000 0.293 295 G HA3 0.105 4.067 3.960 0.004 0.000 0.293 295 G C -3.104 171.857 174.900 0.102 0.000 1.298 295 G CA -1.298 43.849 45.100 0.079 0.000 0.868 295 G HN -0.262 nan 8.290 nan 0.000 0.540 296 P HA 0.388 nan 4.420 nan 0.000 0.268 296 P C 0.579 177.937 177.300 0.096 0.000 1.205 296 P CA -0.261 62.901 63.100 0.103 0.000 0.771 296 P CB 1.055 32.809 31.700 0.090 0.000 0.858 297 V N 1.353 121.339 119.914 0.120 0.000 2.904 297 V HA 0.465 4.587 4.120 0.004 0.000 0.305 297 V C -0.105 175.967 176.094 -0.036 0.000 1.067 297 V CA -0.507 61.813 62.300 0.034 0.000 1.044 297 V CB 0.748 32.621 31.823 0.083 0.000 1.050 297 V HN 0.280 nan 8.190 nan 0.000 0.475 298 I N 3.097 123.536 120.570 -0.217 0.000 2.382 298 I HA 0.669 4.842 4.170 0.004 0.000 0.286 298 I C 0.409 176.284 176.117 -0.404 0.000 1.002 298 I CA -0.520 60.568 61.300 -0.353 0.000 1.135 298 I CB 1.465 39.095 38.000 -0.617 0.000 1.288 298 I HN 0.942 nan 8.210 nan 0.000 0.448 299 A N 8.017 130.585 122.820 -0.420 0.000 2.306 299 A HA 0.863 5.185 4.320 0.004 0.000 0.314 299 A C -0.722 176.610 177.584 -0.420 0.000 1.164 299 A CA -0.412 51.263 52.037 -0.603 0.000 0.822 299 A CB 0.668 18.904 19.000 -1.274 0.000 1.130 299 A HN 0.702 nan 8.150 nan 0.000 0.496 300 L N 1.704 122.694 121.223 -0.389 0.000 2.381 300 L HA 0.497 4.840 4.340 0.004 0.000 0.274 300 L C -0.006 176.596 176.870 -0.447 0.000 0.988 300 L CA -0.345 54.244 54.840 -0.418 0.000 0.824 300 L CB 1.974 43.774 42.059 -0.432 0.000 1.263 300 L HN 0.851 nan 8.230 nan 0.000 0.410 301 E N 3.175 123.122 120.200 -0.421 0.000 2.133 301 E HA 0.495 4.847 4.350 0.004 0.000 0.274 301 E C -1.545 174.825 176.600 -0.383 0.000 0.930 301 E CA -0.516 55.722 56.400 -0.271 0.000 0.770 301 E CB 1.089 30.765 29.700 -0.040 0.000 1.104 301 E HN 0.343 nan 8.360 nan 0.000 0.403 302 F N 2.826 122.813 119.950 0.061 0.000 2.483 302 F HA 0.433 4.963 4.527 0.005 0.000 0.329 302 F C 0.457 176.331 175.800 0.123 0.000 1.064 302 F CA -0.954 57.105 58.000 0.099 0.000 0.986 302 F CB 1.582 40.599 39.000 0.028 0.000 1.218 302 F HN 0.396 nan 8.300 nan 0.000 0.484 303 N N 0.359 119.309 118.700 0.416 0.000 2.336 303 N HA 0.694 5.436 4.740 0.004 0.000 0.290 303 N C -0.916 174.766 175.510 0.286 0.000 1.058 303 N CA -0.207 53.028 53.050 0.308 0.000 0.865 303 N CB 2.065 40.749 38.487 0.329 0.000 1.581 303 N HN 0.949 nan 8.380 nan 0.000 0.480 304 G N 1.270 110.214 108.800 0.239 0.000 2.350 304 G HA2 0.088 4.050 3.960 0.004 0.000 0.305 304 G HA3 0.088 4.050 3.960 0.004 0.000 0.305 304 G C -2.022 173.019 174.900 0.236 0.000 1.479 304 G CA -0.959 44.218 45.100 0.128 0.000 0.949 304 G HN 0.481 nan 8.290 nan 0.000 0.651 305 D N 0.168 120.624 120.400 0.094 0.000 2.390 305 D HA 0.452 5.095 4.640 0.004 0.000 0.249 305 D C 1.426 177.861 176.300 0.225 0.000 1.144 305 D CA 1.595 55.663 54.000 0.112 0.000 0.880 305 D CB 1.296 42.112 40.800 0.025 0.000 1.182 305 D HN 1.805 nan 8.370 nan 0.000 0.451 306 G N 1.827 110.723 108.800 0.160 0.000 2.162 306 G HA2 -0.372 3.591 3.960 0.004 0.000 0.260 306 G HA3 -0.372 3.591 3.960 0.004 0.000 0.260 306 G C 1.223 176.140 174.900 0.027 0.000 0.976 306 G CA 0.761 45.939 45.100 0.130 0.000 0.655 306 G HN 0.681 nan 8.290 nan 0.000 0.533 307 A N -0.388 122.448 122.820 0.025 0.000 1.892 307 A HA 0.096 4.419 4.320 0.004 0.000 0.218 307 A C 2.633 180.027 177.584 -0.317 0.000 1.188 307 A CA 2.913 54.716 52.037 -0.390 0.000 0.631 307 A CB -0.588 18.361 19.000 -0.084 0.000 0.822 307 A HN 1.146 nan 8.150 nan 0.000 0.447 308 V N -0.147 119.687 119.914 -0.133 0.000 2.237 308 V HA -0.278 3.844 4.120 0.004 0.000 0.245 308 V C 2.556 178.570 176.094 -0.133 0.000 1.046 308 V CA 2.316 64.550 62.300 -0.111 0.000 1.007 308 V CB -0.832 30.960 31.823 -0.052 0.000 0.638 308 V HN 0.768 nan 8.190 nan 0.000 0.445 309 E N 0.044 120.182 120.200 -0.102 0.000 2.085 309 E HA -0.216 4.137 4.350 0.004 0.000 0.194 309 E C 2.191 178.715 176.600 -0.127 0.000 0.994 309 E CA 1.898 58.244 56.400 -0.090 0.000 0.801 309 E CB -0.052 29.617 29.700 -0.050 0.000 0.743 309 E HN 0.419 nan 8.360 nan 0.000 0.453 310 V N 0.620 120.421 119.914 -0.190 0.000 2.295 310 V HA -0.306 3.817 4.120 0.004 0.000 0.246 310 V C 2.621 178.548 176.094 -0.278 0.000 1.049 310 V CA 1.704 63.860 62.300 -0.241 0.000 1.024 310 V CB -0.570 31.032 31.823 -0.370 0.000 0.648 310 V HN 0.570 nan 8.190 nan 0.000 0.447 311 C N -0.280 118.814 119.300 -0.344 0.000 2.429 311 C HA -0.182 4.281 4.460 0.004 0.000 0.277 311 C C 2.890 177.783 174.990 -0.162 0.000 1.262 311 C CA 1.428 60.269 59.018 -0.295 0.000 1.733 311 C CB -0.996 26.571 27.740 -0.289 0.000 2.010 311 C HN 0.629 nan 8.230 nan 0.000 0.483 312 Q N -0.214 119.503 119.800 -0.139 0.000 2.077 312 Q HA -0.247 4.096 4.340 0.004 0.000 0.206 312 Q C 2.132 178.090 176.000 -0.069 0.000 0.989 312 Q CA 1.883 57.629 55.803 -0.095 0.000 0.853 312 Q CB -0.324 28.359 28.738 -0.092 0.000 0.907 312 Q HN 0.661 nan 8.270 nan 0.000 0.418 313 L N 0.331 121.503 121.223 -0.085 0.000 1.994 313 L HA -0.203 4.139 4.340 0.004 0.000 0.208 313 L C 2.162 178.988 176.870 -0.073 0.000 1.071 313 L CA 1.376 56.173 54.840 -0.071 0.000 0.745 313 L CB -0.230 41.784 42.059 -0.075 0.000 0.892 313 L HN 0.213 nan 8.230 nan 0.000 0.431 314 I N -1.670 118.843 120.570 -0.095 0.000 2.194 314 I HA -0.340 3.833 4.170 0.004 0.000 0.246 314 I C 2.330 178.413 176.117 -0.057 0.000 1.093 314 I CA 1.194 62.433 61.300 -0.101 0.000 1.355 314 I CB -0.367 37.561 38.000 -0.120 0.000 1.046 314 I HN 0.056 nan 8.210 nan 0.000 0.413 315 V N 1.046 120.986 119.914 0.042 0.000 2.343 315 V HA -0.302 3.821 4.120 0.004 0.000 0.247 315 V C 1.955 178.131 176.094 0.136 0.000 1.051 315 V CA 2.362 64.790 62.300 0.214 0.000 1.036 315 V CB -0.910 31.001 31.823 0.146 0.000 0.654 315 V HN 0.502 nan 8.190 nan 0.000 0.451 316 N N -0.453 118.268 118.700 0.035 0.000 2.142 316 N HA -0.161 4.581 4.740 0.004 0.000 0.186 316 N C 1.802 177.301 175.510 -0.019 0.000 1.023 316 N CA 1.337 54.396 53.050 0.014 0.000 0.852 316 N CB -0.064 38.418 38.487 -0.008 0.000 0.998 316 N HN 0.594 nan 8.380 nan 0.000 0.424 317 E N 0.691 120.853 120.200 -0.064 0.000 2.046 317 E HA -0.049 4.304 4.350 0.004 0.000 0.190 317 E C 1.732 178.240 176.600 -0.154 0.000 0.982 317 E CA 0.847 57.190 56.400 -0.096 0.000 0.800 317 E CB 0.103 29.739 29.700 -0.107 0.000 0.756 317 E HN 0.434 nan 8.360 nan 0.000 0.449 318 I N -0.507 119.894 120.570 -0.282 0.000 3.462 318 I HA -0.010 4.163 4.170 0.004 0.000 0.290 318 I C 0.404 176.145 176.117 -0.628 0.000 1.236 318 I CA 0.267 61.252 61.300 -0.524 0.000 1.418 318 I CB 0.445 38.003 38.000 -0.736 0.000 1.102 318 I HN -0.051 nan 8.210 nan 0.000 0.441 319 F N 1.164 121.110 119.950 -0.007 0.000 2.818 319 F HA 0.276 4.805 4.527 0.004 0.000 0.369 319 F C 0.952 176.763 175.800 0.017 0.000 1.327 319 F CA -0.854 57.153 58.000 0.011 0.000 1.211 319 F CB -1.070 37.943 39.000 0.022 0.000 1.036 319 F HN -0.089 nan 8.300 nan 0.000 0.510 320 N N 0.434 119.199 118.700 0.108 0.000 2.411 320 N HA 0.383 5.126 4.740 0.004 0.000 0.261 320 N C 1.402 176.968 175.510 0.094 0.000 1.248 320 N CA 0.521 53.618 53.050 0.079 0.000 0.885 320 N CB 0.046 38.551 38.487 0.031 0.000 1.062 320 N HN 0.990 nan 8.380 nan 0.000 0.471 321 G N 0.390 109.243 108.800 0.088 0.000 2.136 321 G HA2 -0.143 3.820 3.960 0.004 0.000 0.242 321 G HA3 -0.143 3.820 3.960 0.004 0.000 0.242 321 G C 0.225 175.190 174.900 0.107 0.000 0.989 321 G CA 0.693 45.842 45.100 0.082 0.000 0.682 321 G HN 1.218 nan 8.290 nan 0.000 0.522 322 T N 0.610 115.247 114.554 0.139 0.000 2.809 322 T HA 0.699 5.052 4.350 0.004 0.000 0.284 322 T C 0.216 175.005 174.700 0.148 0.000 0.992 322 T CA 0.269 62.454 62.100 0.142 0.000 0.957 322 T CB 1.645 70.606 68.868 0.154 0.000 0.942 322 T HN 0.987 nan 8.240 nan 0.000 0.439 323 K N 3.112 123.616 120.400 0.173 0.000 2.339 323 K HA 0.714 5.037 4.320 0.004 0.000 0.286 323 K C -0.407 176.428 176.600 0.393 0.000 1.050 323 K CA -0.204 56.250 56.287 0.278 0.000 0.956 323 K CB 0.395 33.036 32.500 0.236 0.000 0.990 323 K HN 0.778 nan 8.250 nan 0.000 0.475 324 M N 2.752 122.580 119.600 0.379 0.000 2.322 324 M HA 0.481 4.964 4.480 0.004 0.000 0.286 324 M C -1.514 174.824 176.300 0.063 0.000 1.111 324 M CA -0.806 54.576 55.300 0.138 0.000 0.941 324 M CB 1.614 34.207 32.600 -0.012 0.000 1.671 324 M HN 0.703 nan 8.290 nan 0.000 0.470 325 F N 5.271 124.937 119.950 -0.473 0.000 2.412 325 F HA 0.715 5.244 4.527 0.004 0.000 0.348 325 F C -1.325 174.344 175.800 -0.218 0.000 1.102 325 F CA -0.154 57.520 58.000 -0.543 0.000 1.196 325 F CB 0.742 39.057 39.000 -1.143 0.000 1.144 325 F HN 0.253 nan 8.300 nan 0.000 0.541 326 V N 4.721 124.008 119.914 -1.045 0.000 2.709 326 V HA 0.274 4.396 4.120 0.004 0.000 0.308 326 V C -0.294 175.109 176.094 -1.152 0.000 1.062 326 V CA -1.168 60.665 62.300 -0.778 0.000 0.901 326 V CB 1.725 33.343 31.823 -0.342 0.000 1.003 326 V HN 0.869 nan 8.190 nan 0.000 0.425 327 S N 2.183 117.504 115.700 -0.631 0.000 2.573 327 S HA -0.062 4.410 4.470 0.004 0.000 0.297 327 S C 1.262 175.744 174.600 -0.196 0.000 1.280 327 S CA 0.327 58.376 58.200 -0.252 0.000 1.061 327 S CB 0.464 63.660 63.200 -0.007 0.000 0.812 327 S HN 0.951 nan 8.310 nan 0.000 0.500 328 E N 1.341 121.503 120.200 -0.064 0.000 2.152 328 E HA -0.074 4.278 4.350 0.004 0.000 0.192 328 E C 0.366 176.959 176.600 -0.013 0.000 0.983 328 E CA 0.818 57.201 56.400 -0.028 0.000 0.818 328 E CB 0.223 29.952 29.700 0.048 0.000 0.758 328 E HN 0.715 nan 8.360 nan 0.000 0.467 329 S N -1.763 113.942 115.700 0.009 0.000 2.587 329 S HA 0.185 4.657 4.470 0.004 0.000 0.269 329 S C 0.170 174.784 174.600 0.024 0.000 1.154 329 S CA -0.696 57.511 58.200 0.012 0.000 0.824 329 S CB 1.473 64.687 63.200 0.023 0.000 1.118 329 S HN 0.088 nan 8.310 nan 0.000 0.462 330 K N 0.883 121.296 120.400 0.022 0.000 2.044 330 K HA -0.220 4.103 4.320 0.004 0.000 0.210 330 K C 1.837 178.461 176.600 0.040 0.000 1.049 330 K CA 2.135 58.441 56.287 0.032 0.000 0.927 330 K CB -0.411 32.107 32.500 0.031 0.000 0.713 330 K HN 0.761 nan 8.250 nan 0.000 0.443 331 E N -0.361 119.862 120.200 0.038 0.000 2.085 331 E HA -0.187 4.166 4.350 0.004 0.000 0.194 331 E C 1.617 178.247 176.600 0.049 0.000 0.994 331 E CA 1.981 58.405 56.400 0.040 0.000 0.801 331 E CB -0.038 29.684 29.700 0.036 0.000 0.743 331 E HN 0.589 nan 8.360 nan 0.000 0.453 332 T N -2.482 112.107 114.554 0.059 0.000 3.067 332 T HA 0.278 4.630 4.350 0.004 0.000 0.257 332 T C 1.826 176.582 174.700 0.093 0.000 1.105 332 T CA 0.473 62.620 62.100 0.078 0.000 1.104 332 T CB 0.268 69.194 68.868 0.097 0.000 0.925 332 T HN 0.211 nan 8.240 nan 0.000 0.498 333 A N 2.546 125.414 122.820 0.081 0.000 1.933 333 A HA -0.048 4.275 4.320 0.004 0.000 0.218 333 A C 2.699 180.322 177.584 0.066 0.000 1.175 333 A CA 2.062 54.151 52.037 0.086 0.000 0.628 333 A CB -1.086 17.953 19.000 0.065 0.000 0.814 333 A HN 0.731 nan 8.150 nan 0.000 0.444 334 S N -0.421 115.310 115.700 0.053 0.000 2.368 334 S HA 0.006 4.479 4.470 0.004 0.000 0.224 334 S C 2.035 176.650 174.600 0.026 0.000 1.029 334 S CA 1.171 59.393 58.200 0.037 0.000 0.988 334 S CB -1.177 62.047 63.200 0.041 0.000 0.838 334 S HN 0.667 nan 8.310 nan 0.000 0.462 335 G N 1.920 110.744 108.800 0.040 0.000 2.432 335 G HA2 -0.159 3.803 3.960 0.004 0.000 0.219 335 G HA3 -0.159 3.803 3.960 0.004 0.000 0.219 335 G C 1.075 175.997 174.900 0.036 0.000 1.135 335 G CA 0.944 46.065 45.100 0.035 0.000 0.767 335 G HN 0.453 nan 8.290 nan 0.000 0.550 336 D N 0.457 120.899 120.400 0.070 0.000 2.092 336 D HA -0.112 4.531 4.640 0.004 0.000 0.193 336 D C 2.795 179.099 176.300 0.006 0.000 0.994 336 D CA 0.962 55.019 54.000 0.095 0.000 0.828 336 D CB -0.609 40.329 40.800 0.229 0.000 0.963 336 D HN 0.187 nan 8.370 nan 0.000 0.450 337 V N 1.652 121.525 119.914 -0.068 0.000 2.287 337 V HA -0.228 3.895 4.120 0.004 0.000 0.248 337 V C 1.919 177.792 176.094 -0.368 0.000 1.053 337 V CA 1.877 64.004 62.300 -0.289 0.000 1.027 337 V CB -0.444 31.241 31.823 -0.231 0.000 0.646 337 V HN 0.072 nan 8.190 nan 0.000 0.447 338 D N -0.081 120.238 120.400 -0.136 0.000 2.117 338 D HA -0.117 4.526 4.640 0.004 0.000 0.197 338 D C 2.454 178.738 176.300 -0.027 0.000 0.987 338 D CA 1.652 55.623 54.000 -0.049 0.000 0.829 338 D CB -0.280 40.521 40.800 0.003 0.000 0.961 338 D HN 0.365 nan 8.370 nan 0.000 0.460 339 S N -0.086 115.605 115.700 -0.016 0.000 2.368 339 S HA -0.108 4.365 4.470 0.004 0.000 0.224 339 S C 1.698 176.328 174.600 0.051 0.000 1.029 339 S CA 0.360 58.567 58.200 0.012 0.000 0.988 339 S CB -0.303 62.893 63.200 -0.006 0.000 0.838 339 S HN 0.238 nan 8.310 nan 0.000 0.462 340 F N 1.278 121.158 119.950 -0.116 0.000 2.051 340 F HA -0.159 4.371 4.527 0.004 0.000 0.296 340 F C 1.969 177.609 175.800 -0.266 0.000 1.122 340 F CA 1.546 59.469 58.000 -0.128 0.000 1.201 340 F CB -0.435 38.416 39.000 -0.248 0.000 0.978 340 F HN 0.259 nan 8.300 nan 0.000 0.472 341 Y N -0.517 119.808 120.300 0.041 0.000 2.352 341 Y HA -0.249 4.304 4.550 0.005 0.000 0.292 341 Y C 2.518 178.298 175.900 -0.200 0.000 1.136 341 Y CA 0.440 58.480 58.100 -0.100 0.000 1.227 341 Y CB -0.585 37.857 38.460 -0.030 0.000 0.991 341 Y HN 0.165 nan 8.280 nan 0.000 0.545 342 N N 0.872 119.579 118.700 0.013 0.000 2.043 342 N HA -0.196 4.546 4.740 0.004 0.000 0.193 342 N C 1.754 177.240 175.510 -0.041 0.000 1.037 342 N CA 1.996 55.044 53.050 -0.003 0.000 0.851 342 N CB -0.365 38.136 38.487 0.024 0.000 1.027 342 N HN 0.462 nan 8.380 nan 0.000 0.422 343 F N 0.430 120.293 119.950 -0.145 0.000 2.293 343 F HA 0.289 4.819 4.527 0.005 0.000 0.297 343 F C 2.159 177.851 175.800 -0.178 0.000 1.089 343 F CA 0.816 58.706 58.000 -0.184 0.000 1.377 343 F CB -0.681 38.161 39.000 -0.264 0.000 1.051 343 F HN -0.069 nan 8.300 nan 0.000 0.511 344 A N 0.574 122.676 122.820 -1.196 0.000 1.968 344 A HA -0.076 4.247 4.320 0.004 0.000 0.217 344 A C 1.803 179.180 177.584 -0.344 0.000 1.169 344 A CA 1.503 52.974 52.037 -0.944 0.000 0.638 344 A CB -0.899 17.561 19.000 -0.900 0.000 0.812 344 A HN 0.406 nan 8.150 nan 0.000 0.446 345 D N 0.126 120.387 120.400 -0.231 0.000 2.219 345 D HA -0.068 4.575 4.640 0.004 0.000 0.205 345 D C 1.750 177.991 176.300 -0.098 0.000 0.970 345 D CA 0.759 54.676 54.000 -0.138 0.000 0.851 345 D CB -0.205 40.531 40.800 -0.106 0.000 0.943 345 D HN 0.541 nan 8.370 nan 0.000 0.488 346 I N 1.027 121.547 120.570 -0.083 0.000 2.054 346 I HA -0.216 3.957 4.170 0.004 0.000 0.231 346 I C 2.010 178.109 176.117 -0.030 0.000 1.052 346 I CA 1.203 62.480 61.300 -0.037 0.000 1.320 346 I CB -0.892 37.105 38.000 -0.004 0.000 1.063 346 I HN 0.027 nan 8.210 nan 0.000 0.393 347 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 347 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 347 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 347 Q CB 0.000 nan 28.738 nan 0.000 1.108 347 Q HN 0.000 nan 8.270 nan 0.000 0.481