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 3bry_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFNLEGFGPV SRAMGGTGAA FDIGPAAMME NPATLGLMGE GRHFSLGLDV DATA SEQUENCE VSTDIKVTXX XXXXTASSGN HGNNNGPYFA PQTAFVYRQG RYAFGAGIFA DATA SEQUENCE EGGLGTQYGG SSFLSRTSNG VDTGLDQFSR LLVLRVPFSA AYHVTDKLTV DATA SEQUENCE GASVDAVWTS LNLGTLLDVS QIGTLAGQGR VSGTLVPTLL GVPGLSGGYI DATA SEQUENCE DFSXXXXXXX GVQAWGIGGR LGLTYQVTPD TRIGAAYQAK THVGDLTGQA DATA SEQUENCE TLSAVXXXXG NIPLKGDVTV RNFQMPAQLT VGISHQFNDQ LSVSADYQRV DATA SEQUENCE FWSSVMKDMN VGFVQSGSAA NLDLSLPQNY RDISVFGIGA EYRYNAKWTF DATA SEQUENCE RGGFHYAQEX XXXXXXXXXX XXXXTTSLTG GVSYAIGKND VIDFALSVAL DATA SEQUENCE RKTXXXXXXX XXXXXXSVTH SQVNAVIAYQ KRFH 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.027 176.094 -0.112 0.000 1.182 3 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 3 V CB 0.000 31.596 31.823 -0.378 0.000 1.184 4 F N 1.658 121.652 119.950 0.073 0.000 2.374 4 F HA 0.395 4.922 4.527 0.001 0.000 0.291 4 F C 2.050 177.860 175.800 0.017 0.000 1.084 4 F CA 1.866 59.921 58.000 0.091 0.000 1.413 4 F CB 0.180 39.228 39.000 0.080 0.000 1.099 4 F HN 0.360 nan 8.300 nan 0.000 0.534 5 N N -0.204 118.571 118.700 0.126 0.000 1.862 5 N HA 0.257 4.997 4.740 0.001 0.000 0.179 5 N C -0.708 174.784 175.510 -0.030 0.000 1.263 5 N CA 0.352 53.407 53.050 0.007 0.000 1.036 5 N CB 0.400 38.842 38.487 -0.075 0.000 1.292 5 N HN 0.048 nan 8.380 nan 0.000 0.382 6 L N 0.602 121.749 121.223 -0.126 0.000 2.493 6 L HA -0.006 4.334 4.340 0.001 0.000 0.645 6 L C -0.959 175.700 176.870 -0.352 0.000 1.285 6 L CA 0.039 54.785 54.840 -0.157 0.000 1.343 6 L CB -0.638 41.417 42.059 -0.006 0.000 2.197 6 L HN 0.402 nan 8.230 nan 0.000 0.967 7 E N 0.991 120.951 120.200 -0.400 0.000 2.572 7 E HA 0.460 4.811 4.350 0.001 0.000 0.220 7 E C 0.892 177.282 176.600 -0.351 0.000 0.945 7 E CA 0.677 56.803 56.400 -0.458 0.000 1.070 7 E CB 1.434 30.909 29.700 -0.376 0.000 1.090 7 E HN 0.758 nan 8.360 nan 0.000 0.506 8 G N 1.331 109.915 108.800 -0.360 0.000 2.699 8 G HA2 -0.200 3.760 3.960 0.001 0.000 0.686 8 G HA3 -0.200 3.760 3.960 0.001 0.000 0.686 8 G C -0.864 173.812 174.900 -0.373 0.000 1.301 8 G CA -0.872 44.077 45.100 -0.251 0.000 0.816 8 G HN 0.036 nan 8.290 nan 0.000 0.595 9 F N 1.225 121.124 119.950 -0.085 0.000 2.443 9 F HA 0.691 5.219 4.527 0.001 0.000 0.335 9 F C 1.042 176.834 175.800 -0.013 0.000 1.104 9 F CA 0.707 58.670 58.000 -0.061 0.000 1.013 9 F CB 1.842 40.742 39.000 -0.167 0.000 1.136 9 F HN 1.891 nan 8.300 nan 0.000 0.470 10 G N 3.750 112.676 108.800 0.209 0.000 2.712 10 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 10 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 10 G C -2.231 172.713 174.900 0.073 0.000 1.321 10 G CA -0.817 44.385 45.100 0.170 0.000 0.813 10 G HN 0.450 nan 8.290 nan 0.000 0.599 11 P HA -0.101 nan 4.420 nan 0.000 0.215 11 P C 2.086 179.395 177.300 0.015 0.000 1.153 11 P CA 1.902 65.014 63.100 0.021 0.000 0.853 11 P CB 0.036 31.769 31.700 0.056 0.000 0.788 12 V N 0.628 120.573 119.914 0.053 0.000 2.233 12 V HA -0.222 3.898 4.120 0.001 0.000 0.247 12 V C 3.052 179.154 176.094 0.014 0.000 1.050 12 V CA 2.588 64.925 62.300 0.060 0.000 1.010 12 V CB -1.616 30.287 31.823 0.133 0.000 0.637 12 V HN 0.251 nan 8.190 nan 0.000 0.444 13 S N -0.712 115.003 115.700 0.026 0.000 2.356 13 S HA -0.260 4.210 4.470 0.001 0.000 0.223 13 S C 2.228 176.790 174.600 -0.063 0.000 1.032 13 S CA 2.033 60.226 58.200 -0.011 0.000 1.005 13 S CB -0.336 62.878 63.200 0.024 0.000 0.867 13 S HN 0.509 nan 8.310 nan 0.000 0.449 14 R N 0.417 120.872 120.500 -0.074 0.000 2.073 14 R HA -0.020 4.320 4.340 0.001 0.000 0.234 14 R C 2.294 178.527 176.300 -0.112 0.000 1.134 14 R CA 1.418 57.443 56.100 -0.126 0.000 0.952 14 R CB -0.637 29.578 30.300 -0.142 0.000 0.850 14 R HN 0.461 nan 8.270 nan 0.000 0.433 15 A N -0.024 122.745 122.820 -0.084 0.000 2.172 15 A HA -0.035 4.286 4.320 0.001 0.000 0.216 15 A C 1.340 178.896 177.584 -0.047 0.000 1.154 15 A CA 0.916 52.916 52.037 -0.061 0.000 0.701 15 A CB -0.051 18.930 19.000 -0.033 0.000 0.789 15 A HN 0.329 nan 8.150 nan 0.000 0.465 16 M N -0.763 118.793 119.600 -0.074 0.000 2.959 16 M HA 0.284 4.764 4.480 0.001 0.000 0.337 16 M C 0.930 177.176 176.300 -0.089 0.000 1.220 16 M CA 0.421 55.664 55.300 -0.095 0.000 0.893 16 M CB 0.554 33.040 32.600 -0.189 0.000 1.322 16 M HN 0.487 nan 8.290 nan 0.000 0.519 17 G N 0.051 108.812 108.800 -0.065 0.000 2.153 17 G HA2 -0.255 3.705 3.960 0.001 0.000 0.252 17 G HA3 -0.255 3.705 3.960 0.001 0.000 0.252 17 G C 0.814 175.668 174.900 -0.076 0.000 0.994 17 G CA 0.277 45.344 45.100 -0.055 0.000 0.698 17 G HN 0.892 nan 8.290 nan 0.000 0.521 18 G N -2.160 106.572 108.800 -0.113 0.000 2.184 18 G HA2 -0.122 3.838 3.960 0.001 0.000 0.264 18 G HA3 -0.122 3.838 3.960 0.001 0.000 0.264 18 G C 0.689 175.546 174.900 -0.071 0.000 0.975 18 G CA 1.230 46.258 45.100 -0.119 0.000 0.642 18 G HN 1.665 nan 8.290 nan 0.000 0.536 19 T N -0.242 114.265 114.554 -0.079 0.000 2.856 19 T HA 0.501 4.851 4.350 0.001 0.000 0.306 19 T C 1.404 176.089 174.700 -0.025 0.000 1.062 19 T CA 1.639 63.696 62.100 -0.071 0.000 1.083 19 T CB 0.864 69.664 68.868 -0.114 0.000 0.984 19 T HN 1.602 nan 8.240 nan 0.000 0.542 20 G N 0.030 108.841 108.800 0.018 0.000 4.511 20 G HA2 0.214 4.174 3.960 0.001 0.000 0.220 20 G HA3 0.214 4.174 3.960 0.001 0.000 0.220 20 G C 0.992 175.947 174.900 0.091 0.000 0.733 20 G CA 0.563 45.712 45.100 0.083 0.000 0.897 20 G HN 0.855 nan 8.290 nan 0.000 0.691 21 A N 0.429 123.293 122.820 0.074 0.000 1.972 21 A HA 0.531 4.851 4.320 0.001 0.000 0.219 21 A C 2.075 179.712 177.584 0.088 0.000 1.169 21 A CA 2.470 54.551 52.037 0.074 0.000 0.635 21 A CB -0.122 18.922 19.000 0.074 0.000 0.810 21 A HN 1.402 nan 8.150 nan 0.000 0.446 22 A N -2.588 120.303 122.820 0.118 0.000 2.610 22 A HA 0.603 4.923 4.320 0.001 0.000 0.291 22 A C -0.237 177.438 177.584 0.151 0.000 1.116 22 A CA -0.348 51.755 52.037 0.110 0.000 0.963 22 A CB 0.040 19.103 19.000 0.105 0.000 1.220 22 A HN 0.366 nan 8.150 nan 0.000 0.530 23 F N 0.020 119.966 119.950 -0.006 0.000 2.577 23 F HA 0.543 5.071 4.527 0.001 0.000 0.318 23 F C -0.725 175.060 175.800 -0.025 0.000 1.065 23 F CA -1.054 56.938 58.000 -0.014 0.000 0.929 23 F CB 1.585 40.584 39.000 -0.001 0.000 1.237 23 F HN 0.060 nan 8.300 nan 0.000 0.468 24 D N 4.939 125.002 120.400 -0.561 0.000 2.402 24 D HA 0.121 4.761 4.640 0.001 0.000 0.235 24 D C 0.698 176.942 176.300 -0.092 0.000 1.226 24 D CA -0.030 53.782 54.000 -0.313 0.000 0.918 24 D CB 0.076 40.640 40.800 -0.395 0.000 1.043 24 D HN 0.554 nan 8.370 nan 0.000 0.506 25 I N 0.930 121.550 120.570 0.084 0.000 3.861 25 I HA 0.467 4.638 4.170 0.001 0.000 0.329 25 I C 0.938 177.088 176.117 0.055 0.000 1.321 25 I CA -0.278 61.114 61.300 0.154 0.000 1.126 25 I CB -0.328 37.769 38.000 0.160 0.000 1.018 25 I HN 0.414 nan 8.210 nan 0.000 0.407 26 G N 2.209 110.993 108.800 -0.026 0.000 2.660 26 G HA2 -0.215 3.746 3.960 0.001 0.000 0.215 26 G HA3 -0.215 3.746 3.960 0.001 0.000 0.215 26 G C -2.068 172.805 174.900 -0.046 0.000 1.345 26 G CA -0.292 44.772 45.100 -0.061 0.000 0.877 26 G HN 0.152 nan 8.290 nan 0.000 0.549 27 P HA -0.024 nan 4.420 nan 0.000 0.218 27 P C 2.143 179.488 177.300 0.074 0.000 1.146 27 P CA 2.813 65.937 63.100 0.039 0.000 0.813 27 P CB -0.154 31.607 31.700 0.102 0.000 0.778 28 A N 0.103 122.974 122.820 0.085 0.000 2.131 28 A HA -0.154 4.167 4.320 0.001 0.000 0.220 28 A C 2.247 179.686 177.584 -0.242 0.000 1.158 28 A CA 1.737 53.713 52.037 -0.101 0.000 0.665 28 A CB -1.486 17.558 19.000 0.075 0.000 0.795 28 A HN 0.219 nan 8.150 nan 0.000 0.460 29 A N -0.322 122.427 122.820 -0.118 0.000 2.032 29 A HA -0.212 4.108 4.320 0.001 0.000 0.221 29 A C 2.112 179.589 177.584 -0.178 0.000 1.165 29 A CA 1.835 53.805 52.037 -0.112 0.000 0.645 29 A CB -0.617 18.341 19.000 -0.069 0.000 0.807 29 A HN 0.588 nan 8.150 nan 0.000 0.453 30 M N -1.536 117.928 119.600 -0.227 0.000 2.267 30 M HA -0.141 4.340 4.480 0.001 0.000 0.263 30 M C 1.540 177.613 176.300 -0.379 0.000 1.063 30 M CA 1.164 56.322 55.300 -0.237 0.000 1.090 30 M CB -0.283 32.209 32.600 -0.180 0.000 1.392 30 M HN 0.312 nan 8.290 nan 0.000 0.422 31 M N -1.290 117.938 119.600 -0.620 0.000 2.465 31 M HA 0.115 4.596 4.480 0.001 0.000 0.249 31 M C 1.126 177.150 176.300 -0.459 0.000 1.130 31 M CA 0.869 55.688 55.300 -0.802 0.000 1.067 31 M CB -0.435 31.119 32.600 -1.743 0.000 1.394 31 M HN 0.230 nan 8.290 nan 0.000 0.483 32 E N 0.291 120.340 120.200 -0.251 0.000 2.513 32 E HA 0.156 4.506 4.350 0.001 0.000 0.225 32 E C 0.355 176.917 176.600 -0.064 0.000 1.019 32 E CA -0.103 56.243 56.400 -0.089 0.000 1.041 32 E CB 0.469 30.163 29.700 -0.010 0.000 2.093 32 E HN 0.298 nan 8.360 nan 0.000 0.551 33 N N 1.420 120.095 118.700 -0.040 0.000 2.626 33 N HA 0.165 4.905 4.740 0.001 0.000 0.249 33 N C -2.377 173.118 175.510 -0.026 0.000 1.021 33 N CA -1.755 51.287 53.050 -0.014 0.000 0.886 33 N CB 1.504 40.002 38.487 0.017 0.000 1.149 33 N HN -0.150 nan 8.380 nan 0.000 0.517 34 P HA -0.159 nan 4.420 nan 0.000 0.218 34 P C 0.970 178.260 177.300 -0.018 0.000 1.146 34 P CA 0.903 63.984 63.100 -0.030 0.000 0.813 34 P CB 0.243 31.936 31.700 -0.012 0.000 0.778 35 A N -1.206 121.614 122.820 0.001 0.000 2.024 35 A HA -0.190 4.130 4.320 0.001 0.000 0.220 35 A C 2.277 179.856 177.584 -0.008 0.000 1.164 35 A CA 2.080 54.122 52.037 0.008 0.000 0.643 35 A CB -1.875 17.143 19.000 0.029 0.000 0.806 35 A HN 0.144 nan 8.150 nan 0.000 0.451 36 T N 0.284 114.827 114.554 -0.018 0.000 2.881 36 T HA 0.046 4.396 4.350 0.001 0.000 0.270 36 T C 0.769 175.431 174.700 -0.063 0.000 1.068 36 T CA 0.475 62.553 62.100 -0.037 0.000 1.131 36 T CB -0.552 68.300 68.868 -0.026 0.000 0.871 36 T HN 0.378 nan 8.240 nan 0.000 0.479 37 L N 0.015 121.198 121.223 -0.066 0.000 2.479 37 L HA 0.352 4.692 4.340 0.001 0.000 0.270 37 L C 1.802 178.625 176.870 -0.077 0.000 1.236 37 L CA 0.412 55.197 54.840 -0.091 0.000 0.823 37 L CB -0.073 41.935 42.059 -0.084 0.000 1.098 37 L HN 0.366 nan 8.230 nan 0.000 0.500 38 G N 1.057 109.804 108.800 -0.089 0.000 2.159 38 G HA2 -0.270 3.691 3.960 0.001 0.000 0.256 38 G HA3 -0.270 3.691 3.960 0.001 0.000 0.256 38 G C 0.362 175.308 174.900 0.078 0.000 0.977 38 G CA 0.353 45.436 45.100 -0.028 0.000 0.652 38 G HN 0.470 nan 8.290 nan 0.000 0.531 39 L N 0.141 121.336 121.223 -0.047 0.000 2.609 39 L HA 0.600 4.940 4.340 0.001 0.000 0.230 39 L C 1.770 178.559 176.870 -0.135 0.000 1.087 39 L CA 0.387 55.166 54.840 -0.101 0.000 0.874 39 L CB -0.071 41.901 42.059 -0.145 0.000 1.114 39 L HN 0.378 nan 8.230 nan 0.000 0.488 40 M N -0.616 118.895 119.600 -0.147 0.000 2.198 40 M HA 0.292 4.773 4.480 0.001 0.000 0.315 40 M C 0.750 176.984 176.300 -0.109 0.000 1.134 40 M CA 0.273 55.451 55.300 -0.204 0.000 1.171 40 M CB 0.085 32.474 32.600 -0.353 0.000 1.413 40 M HN 0.204 nan 8.290 nan 0.000 0.467 41 G N 0.756 109.512 108.800 -0.072 0.000 2.420 41 G HA2 0.260 4.221 3.960 0.001 0.000 0.284 41 G HA3 0.260 4.221 3.960 0.001 0.000 0.284 41 G C -0.480 174.448 174.900 0.047 0.000 1.177 41 G CA -0.600 44.492 45.100 -0.015 0.000 0.841 41 G HN 0.737 nan 8.290 nan 0.000 0.527 42 E N -0.121 120.068 120.200 -0.018 0.000 2.508 42 E HA 0.367 4.717 4.350 0.001 0.000 0.266 42 E C 0.843 177.361 176.600 -0.137 0.000 1.010 42 E CA 1.409 57.775 56.400 -0.057 0.000 0.955 42 E CB 0.498 30.185 29.700 -0.021 0.000 0.946 42 E HN 0.977 nan 8.360 nan 0.000 0.454 43 G N 1.484 110.150 108.800 -0.222 0.000 2.331 43 G HA2 -0.053 3.907 3.960 0.001 0.000 0.402 43 G HA3 -0.053 3.907 3.960 0.001 0.000 0.402 43 G C -1.317 173.347 174.900 -0.394 0.000 1.275 43 G CA -1.068 43.875 45.100 -0.263 0.000 1.003 43 G HN 0.423 nan 8.290 nan 0.000 0.500 44 R N 0.283 120.607 120.500 -0.293 0.000 2.445 44 R HA 0.636 4.977 4.340 0.001 0.000 0.308 44 R C -0.715 175.350 176.300 -0.392 0.000 0.961 44 R CA -0.839 55.102 56.100 -0.266 0.000 0.862 44 R CB 1.428 31.841 30.300 0.188 0.000 1.144 44 R HN 0.578 nan 8.270 nan 0.000 0.447 45 H N 2.946 121.760 119.070 -0.426 0.000 2.489 45 H HA 0.339 4.896 4.556 0.001 0.000 0.343 45 H C -0.848 174.240 175.328 -0.400 0.000 1.086 45 H CA -0.510 55.398 56.048 -0.233 0.000 1.198 45 H CB 1.492 31.113 29.762 -0.234 0.000 1.490 45 H HN 0.331 nan 8.280 nan 0.000 0.504 46 F N 0.716 120.729 119.950 0.106 0.000 2.482 46 F HA 0.315 4.843 4.527 0.001 0.000 0.331 46 F C 0.586 176.411 175.800 0.041 0.000 1.115 46 F CA -0.529 57.553 58.000 0.138 0.000 0.955 46 F CB 2.185 41.315 39.000 0.215 0.000 1.136 46 F HN 0.274 nan 8.300 nan 0.000 0.452 47 S N 3.199 119.009 115.700 0.183 0.000 2.500 47 S HA 0.841 5.311 4.470 0.001 0.000 0.301 47 S C -1.656 173.005 174.600 0.102 0.000 1.092 47 S CA -0.464 57.798 58.200 0.104 0.000 1.030 47 S CB 1.146 64.395 63.200 0.081 0.000 1.031 47 S HN 0.577 nan 8.310 nan 0.000 0.483 48 L N 3.766 125.056 121.223 0.113 0.000 2.470 48 L HA 0.895 5.235 4.340 0.001 0.000 0.268 48 L C -0.168 176.796 176.870 0.157 0.000 0.964 48 L CA 0.381 55.299 54.840 0.131 0.000 0.839 48 L CB 1.597 43.763 42.059 0.178 0.000 1.276 48 L HN 0.845 nan 8.230 nan 0.000 0.403 49 G N 3.288 112.159 108.800 0.118 0.000 2.488 49 G HA2 0.602 4.563 3.960 0.001 0.000 0.301 49 G HA3 0.602 4.563 3.960 0.001 0.000 0.301 49 G C -2.418 172.555 174.900 0.122 0.000 1.339 49 G CA -0.300 44.883 45.100 0.139 0.000 0.803 49 G HN 0.892 nan 8.290 nan 0.000 0.482 50 L N -2.178 119.132 121.223 0.146 0.000 2.472 50 L HA 0.783 5.123 4.340 0.001 0.000 0.260 50 L C -1.287 175.655 176.870 0.119 0.000 0.963 50 L CA -1.018 53.912 54.840 0.150 0.000 0.829 50 L CB 2.233 44.428 42.059 0.227 0.000 1.348 50 L HN 0.470 nan 8.230 nan 0.000 0.408 51 D N 1.292 121.730 120.400 0.063 0.000 2.175 51 D HA 0.675 5.315 4.640 0.001 0.000 0.248 51 D C -1.267 174.977 176.300 -0.093 0.000 1.047 51 D CA -0.112 53.881 54.000 -0.011 0.000 0.883 51 D CB 2.496 43.277 40.800 -0.031 0.000 1.180 51 D HN 0.529 nan 8.370 nan 0.000 0.438 52 V N 3.156 122.980 119.914 -0.150 0.000 2.525 52 V HA 0.258 4.378 4.120 0.001 0.000 0.299 52 V C -0.072 175.909 176.094 -0.189 0.000 1.034 52 V CA -0.876 61.259 62.300 -0.276 0.000 0.863 52 V CB 1.968 33.510 31.823 -0.468 0.000 0.999 52 V HN 0.304 nan 8.190 nan 0.000 0.423 53 V N 3.167 122.986 119.914 -0.158 0.000 2.370 53 V HA 0.480 4.601 4.120 0.001 0.000 0.283 53 V C 0.364 176.410 176.094 -0.080 0.000 1.023 53 V CA -0.197 62.041 62.300 -0.104 0.000 0.857 53 V CB 1.696 33.471 31.823 -0.081 0.000 0.985 53 V HN 0.859 nan 8.190 nan 0.000 0.443 54 S N 3.821 119.484 115.700 -0.063 0.000 2.505 54 S HA 0.443 4.913 4.470 0.001 0.000 0.280 54 S C 0.024 174.615 174.600 -0.015 0.000 1.197 54 S CA -0.372 57.806 58.200 -0.037 0.000 1.138 54 S CB 0.207 63.389 63.200 -0.029 0.000 1.010 54 S HN 0.816 nan 8.310 nan 0.000 0.480 55 T N 3.653 118.196 114.554 -0.018 0.000 2.829 55 T HA 0.401 4.751 4.350 0.001 0.000 0.282 55 T C -0.906 173.783 174.700 -0.017 0.000 0.990 55 T CA -0.594 61.499 62.100 -0.012 0.000 1.028 55 T CB 1.184 70.022 68.868 -0.049 0.000 0.951 55 T HN 0.502 nan 8.240 nan 0.000 0.460 56 D N 2.553 122.963 120.400 0.017 0.000 2.620 56 D HA 0.438 5.079 4.640 0.001 0.000 0.252 56 D C -0.949 175.367 176.300 0.027 0.000 1.207 56 D CA -0.371 53.628 54.000 -0.001 0.000 0.884 56 D CB 1.024 41.835 40.800 0.018 0.000 1.262 56 D HN 0.428 nan 8.370 nan 0.000 0.552 57 I N 2.513 123.063 120.570 -0.034 0.000 2.498 57 I HA 0.333 4.504 4.170 0.001 0.000 0.290 57 I C -0.112 176.016 176.117 0.019 0.000 1.032 57 I CA -0.860 60.453 61.300 0.022 0.000 1.073 57 I CB 2.385 40.391 38.000 0.010 0.000 1.251 57 I HN 0.026 nan 8.210 nan 0.000 0.426 58 K N 5.848 126.291 120.400 0.073 0.000 2.450 58 K HA 0.649 4.970 4.320 0.001 0.000 0.257 58 K C -1.679 174.983 176.600 0.103 0.000 0.953 58 K CA -0.470 55.861 56.287 0.073 0.000 0.844 58 K CB 1.641 34.175 32.500 0.056 0.000 1.103 58 K HN 0.435 nan 8.250 nan 0.000 0.429 59 V N 3.806 123.788 119.914 0.113 0.000 2.409 59 V HA 0.442 4.563 4.120 0.001 0.000 0.291 59 V C 0.084 176.250 176.094 0.119 0.000 1.020 59 V CA -0.661 61.706 62.300 0.112 0.000 0.848 59 V CB 1.143 33.019 31.823 0.087 0.000 0.990 59 V HN 0.989 nan 8.190 nan 0.000 0.430 68 A N 3.027 125.756 122.820 -0.151 0.000 2.282 68 A HA 0.963 5.284 4.320 0.001 0.000 0.319 68 A C 0.248 177.852 177.584 0.033 0.000 1.121 68 A CA -0.214 51.732 52.037 -0.153 0.000 0.836 68 A CB 0.930 19.640 19.000 -0.483 0.000 1.146 68 A HN 1.815 nan 8.150 nan 0.000 0.494 69 S N -0.041 115.709 115.700 0.083 0.000 2.392 69 S HA 0.366 4.837 4.470 0.001 0.000 0.246 69 S C 0.224 174.539 174.600 -0.476 0.000 0.999 69 S CA 0.043 58.212 58.200 -0.052 0.000 1.059 69 S CB 0.498 63.686 63.200 -0.020 0.000 1.194 69 S HN 1.568 nan 8.310 nan 0.000 0.421 70 S N 3.751 118.921 115.700 -0.884 0.000 2.341 70 S HA 0.430 4.900 4.470 0.001 0.000 0.204 70 S C 1.889 176.131 174.600 -0.597 0.000 1.038 70 S CA 0.980 58.492 58.200 -1.146 0.000 1.013 70 S CB -1.759 60.392 63.200 -1.748 0.000 0.994 70 S HN 2.299 nan 8.310 nan 0.000 0.430 71 G N 3.146 111.699 108.800 -0.411 0.000 2.700 71 G HA2 -0.345 3.615 3.960 0.001 0.000 0.350 71 G HA3 -0.345 3.615 3.960 0.001 0.000 0.350 71 G C 0.109 174.931 174.900 -0.129 0.000 1.250 71 G CA 0.868 45.852 45.100 -0.193 0.000 0.978 71 G HN 0.675 nan 8.290 nan 0.000 0.551 72 N N 0.531 119.196 118.700 -0.059 0.000 3.012 72 N HA 0.307 5.047 4.740 0.001 0.000 0.270 72 N C 0.917 176.470 175.510 0.071 0.000 1.469 72 N CA 0.116 53.169 53.050 0.005 0.000 0.928 72 N CB 0.486 38.984 38.487 0.019 0.000 1.219 72 N HN 0.651 nan 8.380 nan 0.000 0.492 73 H N 0.637 119.680 119.070 -0.045 0.000 2.446 73 H HA -0.124 4.433 4.556 0.001 0.000 0.296 73 H C 1.543 176.861 175.328 -0.016 0.000 1.047 73 H CA 1.999 58.027 56.048 -0.033 0.000 1.156 73 H CB 0.652 30.390 29.762 -0.040 0.000 1.405 73 H HN 0.478 nan 8.280 nan 0.000 0.588 74 G N -1.867 106.999 108.800 0.110 0.000 2.451 74 G HA2 -0.003 3.957 3.960 0.001 0.000 0.188 74 G HA3 -0.003 3.957 3.960 0.001 0.000 0.188 74 G C -0.180 174.739 174.900 0.031 0.000 1.512 74 G CA 0.059 45.175 45.100 0.027 0.000 0.679 74 G HN 0.423 nan 8.290 nan 0.000 0.640 75 N N 0.161 118.878 118.700 0.028 0.000 3.111 75 N HA 0.147 4.887 4.740 0.001 0.000 0.200 75 N C -0.863 174.656 175.510 0.016 0.000 1.464 75 N CA -0.169 52.896 53.050 0.024 0.000 0.758 75 N CB -0.047 38.447 38.487 0.013 0.000 1.548 75 N HN 0.455 nan 8.380 nan 0.000 0.595 76 N N 0.535 119.249 118.700 0.023 0.000 1.939 76 N HA -0.053 4.687 4.740 0.001 0.000 0.256 76 N C -0.303 175.216 175.510 0.015 0.000 1.436 76 N CA 0.062 53.117 53.050 0.007 0.000 0.819 76 N CB 0.035 38.514 38.487 -0.012 0.000 1.258 76 N HN 0.368 nan 8.380 nan 0.000 0.663 77 N N 0.572 119.289 118.700 0.028 0.000 2.197 77 N HA 0.131 4.872 4.740 0.001 0.000 0.228 77 N C 0.728 176.257 175.510 0.031 0.000 1.212 77 N CA -0.023 53.040 53.050 0.021 0.000 0.883 77 N CB 0.079 38.559 38.487 -0.011 0.000 1.107 77 N HN 0.055 nan 8.380 nan 0.000 0.519 78 G N 1.820 110.651 108.800 0.052 0.000 2.680 78 G HA2 0.189 4.149 3.960 0.001 0.000 0.274 78 G HA3 0.189 4.149 3.960 0.001 0.000 0.274 78 G C -2.312 172.645 174.900 0.095 0.000 1.292 78 G CA -0.423 44.724 45.100 0.078 0.000 1.007 78 G HN 0.205 nan 8.290 nan 0.000 0.578 79 P HA 0.171 nan 4.420 nan 0.000 0.284 79 P C -1.041 176.397 177.300 0.230 0.000 1.253 79 P CA -0.314 62.840 63.100 0.091 0.000 0.800 79 P CB 0.717 32.377 31.700 -0.067 0.000 0.961 80 Y N 2.243 122.570 120.300 0.044 0.000 2.319 80 Y HA 0.323 4.873 4.550 0.001 0.000 0.328 80 Y C -0.642 175.297 175.900 0.066 0.000 1.133 80 Y CA -0.807 57.367 58.100 0.125 0.000 1.265 80 Y CB 0.417 38.927 38.460 0.083 0.000 1.218 80 Y HN 0.188 nan 8.280 nan 0.000 0.508 81 F N 5.542 125.946 119.950 0.758 0.000 2.310 81 F HA 0.470 4.997 4.527 0.001 0.000 0.365 81 F C 0.211 176.260 175.800 0.416 0.000 1.080 81 F CA -0.606 57.621 58.000 0.378 0.000 1.187 81 F CB 0.677 39.822 39.000 0.242 0.000 1.465 81 F HN 0.558 nan 8.300 nan 0.000 0.496 82 A N 4.508 127.389 122.820 0.101 0.000 2.328 82 A HA 0.699 5.020 4.320 0.001 0.000 0.284 82 A C -2.575 175.073 177.584 0.106 0.000 1.160 82 A CA -1.611 50.420 52.037 -0.011 0.000 0.818 82 A CB 0.315 19.015 19.000 -0.499 0.000 1.087 82 A HN 0.311 nan 8.150 nan 0.000 0.504 83 P HA 0.428 nan 4.420 nan 0.000 0.276 83 P C -0.952 176.356 177.300 0.012 0.000 1.244 83 P CA -0.251 62.906 63.100 0.094 0.000 0.801 83 P CB 0.675 32.432 31.700 0.096 0.000 1.006 84 Q N -0.014 119.767 119.800 -0.031 0.000 2.268 84 Q HA 0.511 4.851 4.340 0.001 0.000 0.266 84 Q C -1.084 174.803 176.000 -0.189 0.000 1.006 84 Q CA -0.579 55.108 55.803 -0.194 0.000 0.824 84 Q CB 2.192 30.824 28.738 -0.177 0.000 1.306 84 Q HN 0.465 nan 8.270 nan 0.000 0.424 85 T N -1.284 113.100 114.554 -0.282 0.000 2.906 85 T HA 0.967 5.317 4.350 0.001 0.000 0.295 85 T C -0.853 173.713 174.700 -0.223 0.000 1.061 85 T CA -0.842 61.173 62.100 -0.141 0.000 1.000 85 T CB 2.117 70.967 68.868 -0.031 0.000 1.103 85 T HN 0.634 nan 8.240 nan 0.000 0.486 86 A N 1.467 124.259 122.820 -0.046 0.000 2.589 86 A HA 0.761 5.082 4.320 0.001 0.000 0.296 86 A C -1.870 175.770 177.584 0.095 0.000 1.062 86 A CA -0.898 51.149 52.037 0.016 0.000 0.686 86 A CB 1.498 20.539 19.000 0.069 0.000 1.282 86 A HN 1.031 nan 8.150 nan 0.000 0.404 87 F N 1.750 121.663 119.950 -0.062 0.000 2.540 87 F HA 0.748 5.275 4.527 0.001 0.000 0.317 87 F C -1.188 174.574 175.800 -0.063 0.000 1.104 87 F CA -0.555 57.338 58.000 -0.179 0.000 0.913 87 F CB 2.189 41.056 39.000 -0.222 0.000 1.170 87 F HN 0.460 nan 8.300 nan 0.000 0.450 88 V N 6.427 125.744 119.914 -0.996 0.000 2.668 88 V HA 0.242 4.363 4.120 0.001 0.000 0.304 88 V C -1.640 174.102 176.094 -0.587 0.000 1.071 88 V CA -0.917 61.086 62.300 -0.495 0.000 0.894 88 V CB 1.651 33.353 31.823 -0.202 0.000 1.008 88 V HN 0.710 nan 8.190 nan 0.000 0.425 89 Y N 5.492 125.615 120.300 -0.296 0.000 2.331 89 Y HA 0.725 5.275 4.550 0.001 0.000 0.338 89 Y C 0.024 175.960 175.900 0.060 0.000 0.976 89 Y CA -0.511 57.557 58.100 -0.054 0.000 1.137 89 Y CB 0.888 39.507 38.460 0.264 0.000 1.172 89 Y HN 0.515 nan 8.280 nan 0.000 0.478 90 R N 5.243 125.552 120.500 -0.319 0.000 2.445 90 R HA 0.441 4.781 4.340 0.001 0.000 0.308 90 R C -1.355 174.743 176.300 -0.336 0.000 0.961 90 R CA -0.688 55.294 56.100 -0.196 0.000 0.862 90 R CB 1.788 32.046 30.300 -0.071 0.000 1.144 90 R HN 0.751 nan 8.270 nan 0.000 0.447 91 Q N 0.842 120.598 119.800 -0.074 0.000 2.364 91 Q HA 0.266 4.606 4.340 0.001 0.000 0.251 91 Q C 0.237 176.325 176.000 0.147 0.000 0.927 91 Q CA 0.257 56.080 55.803 0.033 0.000 0.924 91 Q CB 2.356 31.200 28.738 0.177 0.000 1.419 91 Q HN 0.843 nan 8.270 nan 0.000 0.427 92 G N 3.241 112.101 108.800 0.100 0.000 2.672 92 G HA2 -0.400 3.561 3.960 0.001 0.000 0.324 92 G HA3 -0.400 3.561 3.960 0.001 0.000 0.324 92 G C 0.496 175.398 174.900 0.003 0.000 1.286 92 G CA 0.740 45.906 45.100 0.110 0.000 1.004 92 G HN 0.678 nan 8.290 nan 0.000 0.548 93 R N -0.106 120.369 120.500 -0.041 0.000 2.323 93 R HA 0.205 4.545 4.340 0.001 0.000 0.198 93 R C -0.016 175.815 176.300 -0.782 0.000 0.988 93 R CA 0.388 56.171 56.100 -0.529 0.000 1.041 93 R CB -0.030 29.881 30.300 -0.647 0.000 0.926 93 R HN 0.431 nan 8.270 nan 0.000 0.476 94 Y N -0.257 119.902 120.300 -0.236 0.000 2.487 94 Y HA 0.593 5.143 4.550 0.001 0.000 0.337 94 Y C 0.052 175.740 175.900 -0.352 0.000 1.076 94 Y CA -1.215 56.735 58.100 -0.250 0.000 1.115 94 Y CB 1.884 40.327 38.460 -0.029 0.000 1.235 94 Y HN -0.132 nan 8.280 nan 0.000 0.468 95 A N 2.567 125.117 122.820 -0.450 0.000 2.465 95 A HA 0.794 5.114 4.320 0.001 0.000 0.292 95 A C -1.936 175.315 177.584 -0.555 0.000 1.041 95 A CA -0.573 51.270 52.037 -0.324 0.000 0.718 95 A CB 0.406 19.278 19.000 -0.214 0.000 1.266 95 A HN 0.579 nan 8.150 nan 0.000 0.403 96 F N 1.095 121.181 119.950 0.225 0.000 2.565 96 F HA 0.819 5.346 4.527 0.001 0.000 0.313 96 F C 0.703 176.614 175.800 0.185 0.000 1.091 96 F CA -0.184 57.931 58.000 0.192 0.000 0.915 96 F CB 3.064 42.167 39.000 0.171 0.000 1.208 96 F HN 0.932 nan 8.300 nan 0.000 0.453 97 G N 0.431 109.440 108.800 0.348 0.000 2.646 97 G HA2 0.758 4.718 3.960 0.001 0.000 0.291 97 G HA3 0.758 4.718 3.960 0.001 0.000 0.291 97 G C -2.341 172.700 174.900 0.236 0.000 1.445 97 G CA -0.681 44.584 45.100 0.275 0.000 0.814 97 G HN 0.916 nan 8.290 nan 0.000 0.495 98 A N -0.912 122.030 122.820 0.202 0.000 2.539 98 A HA 1.043 5.364 4.320 0.001 0.000 0.296 98 A C -0.001 177.599 177.584 0.027 0.000 1.073 98 A CA 0.028 52.078 52.037 0.022 0.000 0.700 98 A CB 1.963 20.992 19.000 0.048 0.000 1.296 98 A HN 2.276 nan 8.150 nan 0.000 0.405 99 G N -0.592 108.170 108.800 -0.063 0.000 2.645 99 G HA2 0.609 4.569 3.960 0.001 0.000 0.292 99 G HA3 0.609 4.569 3.960 0.001 0.000 0.292 99 G C -1.725 173.115 174.900 -0.100 0.000 1.415 99 G CA -0.490 44.596 45.100 -0.024 0.000 0.785 99 G HN 0.784 nan 8.290 nan 0.000 0.483 100 I N 0.601 120.999 120.570 -0.286 0.000 2.517 100 I HA 0.347 4.517 4.170 0.001 0.000 0.280 100 I C -1.426 174.489 176.117 -0.336 0.000 1.061 100 I CA -0.288 60.914 61.300 -0.164 0.000 1.091 100 I CB 1.453 39.392 38.000 -0.102 0.000 1.205 100 I HN 0.179 nan 8.210 nan 0.000 0.459 101 F N 4.313 124.263 119.950 0.001 0.000 2.467 101 F HA 0.602 5.129 4.527 0.001 0.000 0.336 101 F C 0.577 176.425 175.800 0.080 0.000 1.123 101 F CA -0.747 57.280 58.000 0.046 0.000 0.964 101 F CB 1.981 40.980 39.000 -0.002 0.000 1.136 101 F HN 0.412 nan 8.300 nan 0.000 0.447 102 A N 3.751 126.698 122.820 0.211 0.000 2.880 102 A HA 0.423 4.743 4.320 0.001 0.000 0.328 102 A C 0.247 177.884 177.584 0.088 0.000 1.440 102 A CA -0.667 51.440 52.037 0.117 0.000 1.068 102 A CB -0.701 18.299 19.000 -0.001 0.000 1.163 102 A HN 0.844 nan 8.150 nan 0.000 0.510 103 E N 1.293 121.609 120.200 0.194 0.000 2.816 103 E HA 0.529 4.880 4.350 0.001 0.000 0.260 103 E C 0.623 177.224 176.600 0.003 0.000 1.414 103 E CA -0.407 56.075 56.400 0.137 0.000 1.074 103 E CB 0.123 30.001 29.700 0.297 0.000 1.123 103 E HN 1.372 nan 8.360 nan 0.000 0.664 104 G N -1.757 107.032 108.800 -0.019 0.000 3.068 104 G HA2 0.116 4.077 3.960 0.001 0.000 0.685 104 G HA3 0.116 4.077 3.960 0.001 0.000 0.685 104 G C 0.297 175.143 174.900 -0.090 0.000 1.142 104 G CA -0.242 44.814 45.100 -0.075 0.000 0.977 104 G HN 1.101 nan 8.290 nan 0.000 0.567 105 G N 0.605 109.366 108.800 -0.064 0.000 4.657 105 G HA2 0.375 4.336 3.960 0.001 0.000 0.213 105 G HA3 0.375 4.336 3.960 0.001 0.000 0.213 105 G C 0.353 175.245 174.900 -0.013 0.000 0.912 105 G CA -0.204 44.877 45.100 -0.033 0.000 0.815 105 G HN 0.973 nan 8.290 nan 0.000 0.384 106 L N 2.729 123.937 121.223 -0.025 0.000 2.382 106 L HA 0.456 4.796 4.340 0.001 0.000 0.259 106 L C 0.941 177.804 176.870 -0.013 0.000 1.291 106 L CA -0.083 54.743 54.840 -0.023 0.000 1.176 106 L CB 0.203 42.258 42.059 -0.007 0.000 1.373 106 L HN 0.180 nan 8.230 nan 0.000 0.426 107 G N 0.748 109.549 108.800 0.001 0.000 2.432 107 G HA2 0.708 4.668 3.960 0.001 0.000 0.331 107 G HA3 0.708 4.668 3.960 0.001 0.000 0.331 107 G C -0.567 174.329 174.900 -0.006 0.000 1.170 107 G CA -0.253 44.860 45.100 0.021 0.000 0.943 107 G HN 0.307 nan 8.290 nan 0.000 0.483 108 T N -1.538 113.025 114.554 0.014 0.000 2.916 108 T HA 0.652 5.003 4.350 0.001 0.000 0.305 108 T C -1.108 173.591 174.700 -0.001 0.000 1.119 108 T CA -0.841 61.218 62.100 -0.067 0.000 1.008 108 T CB 2.463 71.326 68.868 -0.008 0.000 1.129 108 T HN 0.401 nan 8.240 nan 0.000 0.480 109 Q N 2.008 121.704 119.800 -0.173 0.000 3.147 109 Q HA 0.285 4.625 4.340 0.001 0.000 0.224 109 Q C -1.745 174.150 176.000 -0.175 0.000 0.901 109 Q CA -0.382 55.410 55.803 -0.019 0.000 0.729 109 Q CB 0.601 29.352 28.738 0.023 0.000 1.363 109 Q HN 0.834 nan 8.270 nan 0.000 0.467 110 Y N -0.584 119.695 120.300 -0.034 0.000 2.260 110 Y HA 0.534 5.084 4.550 0.001 0.000 0.339 110 Y C 1.589 177.529 175.900 0.066 0.000 1.317 110 Y CA 0.714 58.737 58.100 -0.127 0.000 1.514 110 Y CB 0.425 38.830 38.460 -0.091 0.000 1.382 110 Y HN 0.487 nan 8.280 nan 0.000 0.581 111 G N -0.607 108.415 108.800 0.370 0.000 2.679 111 G HA2 0.374 4.335 3.960 0.001 0.000 0.202 111 G HA3 0.374 4.335 3.960 0.001 0.000 0.202 111 G C 0.796 175.806 174.900 0.183 0.000 1.566 111 G CA -0.116 45.179 45.100 0.325 0.000 1.074 111 G HN 0.851 nan 8.290 nan 0.000 0.564 112 G N -1.934 106.935 108.800 0.114 0.000 2.799 112 G HA2 0.194 4.154 3.960 0.001 0.000 0.201 112 G HA3 0.194 4.154 3.960 0.001 0.000 0.201 112 G C 1.201 176.131 174.900 0.049 0.000 1.142 112 G CA 1.019 46.161 45.100 0.071 0.000 0.910 112 G HN 0.538 nan 8.290 nan 0.000 0.710 113 S N 0.933 116.664 115.700 0.051 0.000 2.631 113 S HA 0.262 4.732 4.470 0.001 0.000 0.217 113 S C 1.217 175.843 174.600 0.044 0.000 0.958 113 S CA 0.273 58.497 58.200 0.039 0.000 0.920 113 S CB 0.128 63.344 63.200 0.027 0.000 0.776 113 S HN 0.571 nan 8.310 nan 0.000 0.517 114 S N 1.427 117.148 115.700 0.034 0.000 2.776 114 S HA 0.783 5.254 4.470 0.001 0.000 0.306 114 S C -0.044 174.569 174.600 0.022 0.000 1.114 114 S CA -1.072 57.124 58.200 -0.006 0.000 0.973 114 S CB 0.327 63.458 63.200 -0.115 0.000 1.250 114 S HN 0.275 nan 8.310 nan 0.000 0.549 115 F N -0.480 119.482 119.950 0.021 0.000 2.375 115 F HA 0.713 5.240 4.527 0.000 0.000 0.313 115 F C 1.073 176.855 175.800 -0.030 0.000 1.176 115 F CA -1.314 56.686 58.000 -0.001 0.000 1.142 115 F CB -0.131 38.867 39.000 -0.004 0.000 1.275 115 F HN 0.488 nan 8.300 nan 0.000 0.544 116 L N -0.414 121.044 121.223 0.392 0.000 3.558 116 L HA -0.267 4.074 4.340 0.001 0.000 0.422 116 L C 1.153 178.079 176.870 0.093 0.000 0.740 116 L CA 1.386 56.324 54.840 0.164 0.000 2.578 116 L CB -2.129 39.861 42.059 -0.115 0.000 1.116 116 L HN 0.895 nan 8.230 nan 0.000 0.626 117 S N -0.889 114.876 115.700 0.109 0.000 2.527 117 S HA 0.229 4.699 4.470 0.001 0.000 0.225 117 S C 0.737 175.398 174.600 0.102 0.000 1.046 117 S CA -0.130 58.123 58.200 0.088 0.000 0.929 117 S CB 0.375 63.613 63.200 0.065 0.000 0.851 117 S HN 0.340 nan 8.310 nan 0.000 0.565 118 R N 2.585 123.168 120.500 0.138 0.000 2.486 118 R HA 0.075 4.416 4.340 0.001 0.000 0.303 118 R C 0.455 176.806 176.300 0.084 0.000 0.958 118 R CA 0.297 56.462 56.100 0.109 0.000 1.077 118 R CB 0.100 30.477 30.300 0.129 0.000 0.921 118 R HN 0.395 nan 8.270 nan 0.000 0.406 119 T N -0.319 114.267 114.554 0.052 0.000 2.897 119 T HA 0.118 4.468 4.350 0.001 0.000 0.278 119 T C 0.496 175.205 174.700 0.016 0.000 0.981 119 T CA -0.817 61.306 62.100 0.038 0.000 0.973 119 T CB 1.268 70.158 68.868 0.038 0.000 1.092 119 T HN 0.400 nan 8.240 nan 0.000 0.543 120 S N 2.554 118.260 115.700 0.010 0.000 3.806 120 S HA 0.149 4.620 4.470 0.001 0.000 0.218 120 S C 0.938 175.538 174.600 -0.001 0.000 1.146 120 S CA 0.399 58.598 58.200 -0.003 0.000 1.030 120 S CB -1.847 61.352 63.200 -0.002 0.000 1.617 120 S HN 0.883 nan 8.310 nan 0.000 0.487 121 N N -0.254 118.444 118.700 -0.003 0.000 2.466 121 N HA -0.055 4.685 4.740 0.001 0.000 0.294 121 N C 0.831 176.341 175.510 0.001 0.000 1.515 121 N CA 0.095 53.144 53.050 -0.001 0.000 2.960 121 N CB -0.460 38.029 38.487 0.004 0.000 1.729 121 N HN 0.492 nan 8.380 nan 0.000 1.146 122 G N 0.715 109.520 108.800 0.008 0.000 3.272 122 G HA2 0.054 4.015 3.960 0.001 0.000 0.219 122 G HA3 0.054 4.015 3.960 0.001 0.000 0.219 122 G C -0.246 174.665 174.900 0.019 0.000 0.952 122 G CA 0.169 45.277 45.100 0.012 0.000 0.833 122 G HN 0.395 nan 8.290 nan 0.000 0.608 123 V N 0.649 120.574 119.914 0.019 0.000 3.489 123 V HA 0.656 4.776 4.120 0.001 0.000 0.297 123 V C 0.010 176.120 176.094 0.027 0.000 1.071 123 V CA 0.404 62.716 62.300 0.020 0.000 1.074 123 V CB 1.623 33.455 31.823 0.016 0.000 1.188 123 V HN 0.298 nan 8.190 nan 0.000 0.458 124 D N -0.761 119.651 120.400 0.020 0.000 2.652 124 D HA 0.591 5.232 4.640 0.001 0.000 0.285 124 D C 0.178 176.479 176.300 0.001 0.000 1.173 124 D CA 0.768 54.780 54.000 0.021 0.000 0.981 124 D CB 1.418 42.231 40.800 0.022 0.000 1.440 124 D HN 1.087 nan 8.370 nan 0.000 0.485 125 T N -1.315 113.238 114.554 -0.001 0.000 14.137 125 T HA 0.076 4.426 4.350 0.001 0.000 0.419 125 T C 0.948 175.584 174.700 -0.106 0.000 1.441 125 T CA 1.889 63.970 62.100 -0.032 0.000 2.333 125 T CB -1.716 67.132 68.868 -0.034 0.000 2.760 125 T HN 2.156 nan 8.240 nan 0.000 0.269 126 G N -0.058 108.640 108.800 -0.169 0.000 2.416 126 G HA2 0.217 4.178 3.960 0.001 0.000 0.203 126 G HA3 0.217 4.178 3.960 0.001 0.000 0.203 126 G C 0.149 174.834 174.900 -0.358 0.000 1.227 126 G CA 0.211 45.087 45.100 -0.373 0.000 1.041 126 G HN 1.622 nan 8.290 nan 0.000 0.546 127 L N 1.315 122.196 121.223 -0.570 0.000 2.529 127 L HA 0.371 4.711 4.340 0.001 0.000 0.223 127 L C 0.823 177.687 176.870 -0.011 0.000 1.113 127 L CA 1.565 56.286 54.840 -0.198 0.000 0.861 127 L CB -0.650 41.380 42.059 -0.049 0.000 1.012 127 L HN 0.810 nan 8.230 nan 0.000 0.461 128 D N -1.096 119.274 120.400 -0.051 0.000 10.579 128 D HA -0.178 4.462 4.640 0.001 0.000 0.361 128 D C -0.377 176.256 176.300 0.556 0.000 3.052 128 D CA 0.527 54.703 54.000 0.293 0.000 2.480 128 D CB 0.131 41.015 40.800 0.139 0.000 1.162 128 D HN -0.009 nan 8.370 nan 0.000 0.997 129 Q N 0.637 120.671 119.800 0.390 0.000 2.275 129 Q HA 0.344 4.684 4.340 0.001 0.000 0.293 129 Q C 0.147 176.429 176.000 0.469 0.000 1.129 129 Q CA 0.827 56.817 55.803 0.312 0.000 0.971 129 Q CB -0.712 28.087 28.738 0.101 0.000 1.098 129 Q HN 0.430 nan 8.270 nan 0.000 0.386 130 F N -1.595 118.424 119.950 0.116 0.000 2.923 130 F HA 0.789 5.316 4.527 0.001 0.000 0.323 130 F C -0.931 174.891 175.800 0.037 0.000 1.189 130 F CA -1.437 56.623 58.000 0.099 0.000 0.930 130 F CB 1.353 40.391 39.000 0.065 0.000 1.414 130 F HN 0.278 nan 8.300 nan 0.000 0.496 131 S N 0.637 116.304 115.700 -0.054 0.000 2.669 131 S HA 0.527 4.998 4.470 0.001 0.000 0.304 131 S C -2.049 172.545 174.600 -0.010 0.000 1.021 131 S CA -0.740 57.342 58.200 -0.196 0.000 0.854 131 S CB 1.139 64.263 63.200 -0.126 0.000 1.048 131 S HN 1.215 nan 8.310 nan 0.000 0.452 132 R N 3.394 123.879 120.500 -0.026 0.000 2.522 132 R HA 0.684 5.024 4.340 0.001 0.000 0.283 132 R C -2.328 173.943 176.300 -0.050 0.000 1.074 132 R CA -0.759 55.352 56.100 0.017 0.000 0.925 132 R CB 1.310 31.667 30.300 0.096 0.000 1.205 132 R HN 0.542 nan 8.270 nan 0.000 0.436 133 L N 6.047 127.226 121.223 -0.073 0.000 2.349 133 L HA 0.545 4.885 4.340 0.001 0.000 0.278 133 L C -1.798 174.986 176.870 -0.142 0.000 0.996 133 L CA -0.447 54.291 54.840 -0.170 0.000 0.825 133 L CB 1.650 43.571 42.059 -0.229 0.000 1.243 133 L HN 0.623 nan 8.230 nan 0.000 0.412 134 L N 5.976 127.091 121.223 -0.180 0.000 2.356 134 L HA 0.745 5.085 4.340 0.001 0.000 0.277 134 L C -1.051 175.694 176.870 -0.208 0.000 0.996 134 L CA -0.913 53.871 54.840 -0.093 0.000 0.822 134 L CB 2.089 44.198 42.059 0.083 0.000 1.256 134 L HN 0.255 nan 8.230 nan 0.000 0.413 135 V N 4.403 124.256 119.914 -0.101 0.000 2.482 135 V HA 0.421 4.542 4.120 0.001 0.000 0.295 135 V C -0.132 176.006 176.094 0.074 0.000 1.026 135 V CA -0.407 61.847 62.300 -0.076 0.000 0.856 135 V CB 2.238 34.014 31.823 -0.077 0.000 1.001 135 V HN 0.531 nan 8.190 nan 0.000 0.424 136 L N 5.396 126.711 121.223 0.153 0.000 2.309 136 L HA 0.665 5.006 4.340 0.001 0.000 0.282 136 L C -0.032 176.922 176.870 0.140 0.000 1.036 136 L CA -0.507 54.452 54.840 0.198 0.000 0.806 136 L CB 1.819 44.046 42.059 0.280 0.000 1.220 136 L HN 0.599 nan 8.230 nan 0.000 0.429 137 R N 2.741 123.329 120.500 0.147 0.000 2.502 137 R HA 0.460 4.800 4.340 0.001 0.000 0.300 137 R C -1.190 175.182 176.300 0.120 0.000 0.984 137 R CA -0.657 55.514 56.100 0.118 0.000 0.882 137 R CB 2.487 32.824 30.300 0.062 0.000 1.180 137 R HN 0.283 nan 8.270 nan 0.000 0.444 138 V N 5.269 125.243 119.914 0.099 0.000 2.259 138 V HA 0.264 4.384 4.120 0.001 0.000 0.267 138 V C -1.940 174.030 176.094 -0.208 0.000 1.051 138 V CA -1.636 60.643 62.300 -0.034 0.000 0.830 138 V CB 0.897 32.750 31.823 0.049 0.000 1.080 138 V HN 0.606 nan 8.190 nan 0.000 0.467 139 P HA 0.486 nan 4.420 nan 0.000 0.286 139 P C -1.212 175.829 177.300 -0.431 0.000 1.261 139 P CA -0.498 62.485 63.100 -0.196 0.000 0.821 139 P CB 1.366 33.001 31.700 -0.109 0.000 1.013 140 F N 1.096 121.101 119.950 0.091 0.000 2.460 140 F HA 0.376 4.903 4.527 0.001 0.000 0.341 140 F C 0.701 176.559 175.800 0.097 0.000 1.130 140 F CA -0.083 57.978 58.000 0.102 0.000 0.962 140 F CB 1.768 40.819 39.000 0.084 0.000 1.171 140 F HN 0.270 nan 8.300 nan 0.000 0.436 141 S N 1.650 117.489 115.700 0.230 0.000 2.667 141 S HA 0.998 5.469 4.470 0.001 0.000 0.292 141 S C -0.955 173.767 174.600 0.204 0.000 1.126 141 S CA -0.974 57.330 58.200 0.173 0.000 0.881 141 S CB 2.214 65.461 63.200 0.078 0.000 1.132 141 S HN 0.861 nan 8.310 nan 0.000 0.492 142 A N -0.008 122.897 122.820 0.142 0.000 2.539 142 A HA 0.966 5.286 4.320 0.001 0.000 0.296 142 A C -0.843 176.733 177.584 -0.014 0.000 1.073 142 A CA -0.595 51.489 52.037 0.078 0.000 0.700 142 A CB 1.398 20.527 19.000 0.215 0.000 1.296 142 A HN 1.928 nan 8.150 nan 0.000 0.405 143 A N 0.472 123.217 122.820 -0.126 0.000 2.422 143 A HA 0.731 5.052 4.320 0.001 0.000 0.302 143 A C -1.726 175.770 177.584 -0.146 0.000 1.041 143 A CA -0.358 51.623 52.037 -0.093 0.000 0.708 143 A CB 1.104 20.044 19.000 -0.101 0.000 1.257 143 A HN 1.707 nan 8.150 nan 0.000 0.414 144 Y N 2.567 122.721 120.300 -0.244 0.000 2.386 144 Y HA 0.487 5.037 4.550 0.001 0.000 0.334 144 Y C -0.628 175.160 175.900 -0.188 0.000 1.002 144 Y CA -0.827 57.051 58.100 -0.370 0.000 1.068 144 Y CB 1.318 39.568 38.460 -0.350 0.000 1.203 144 Y HN 0.759 nan 8.280 nan 0.000 0.443 145 H N 6.092 124.662 119.070 -0.833 0.000 3.232 145 H HA 0.103 4.659 4.556 0.001 0.000 0.254 145 H C 1.384 176.243 175.328 -0.782 0.000 1.213 145 H CA 0.554 56.231 56.048 -0.618 0.000 1.503 145 H CB 0.375 29.841 29.762 -0.494 0.000 1.563 145 H HN 0.686 nan 8.280 nan 0.000 0.490 146 V N 1.258 121.039 119.914 -0.221 0.000 3.217 146 V HA 0.083 4.204 4.120 0.001 0.000 0.264 146 V C 0.540 176.619 176.094 -0.025 0.000 1.135 146 V CA 0.983 63.272 62.300 -0.019 0.000 1.142 146 V CB -0.072 31.836 31.823 0.142 0.000 0.754 146 V HN 0.555 nan 8.190 nan 0.000 0.484 147 T N 0.583 115.097 114.554 -0.066 0.000 2.739 147 T HA 0.296 4.646 4.350 0.001 0.000 0.303 147 T C -0.187 174.446 174.700 -0.110 0.000 1.389 147 T CA 0.208 62.281 62.100 -0.046 0.000 1.001 147 T CB 1.685 70.564 68.868 0.019 0.000 1.436 147 T HN 0.459 nan 8.240 nan 0.000 0.500 148 D N -0.136 120.201 120.400 -0.105 0.000 2.371 148 D HA 0.062 4.702 4.640 0.001 0.000 0.221 148 D C 0.990 177.169 176.300 -0.202 0.000 0.986 148 D CA 0.783 54.687 54.000 -0.161 0.000 0.899 148 D CB 0.241 40.972 40.800 -0.114 0.000 0.902 148 D HN 0.340 nan 8.370 nan 0.000 0.530 149 K N -0.775 119.526 120.400 -0.166 0.000 2.521 149 K HA 0.279 4.600 4.320 0.001 0.000 0.213 149 K C -0.334 176.159 176.600 -0.179 0.000 1.223 149 K CA -0.268 55.856 56.287 -0.272 0.000 1.013 149 K CB 1.516 33.790 32.500 -0.377 0.000 1.017 149 K HN 0.112 nan 8.250 nan 0.000 0.591 150 L N 1.549 122.772 121.223 -0.000 0.000 2.356 150 L HA 0.418 4.759 4.340 0.001 0.000 0.277 150 L C -1.403 175.486 176.870 0.032 0.000 0.996 150 L CA -0.221 54.691 54.840 0.120 0.000 0.822 150 L CB 2.066 44.242 42.059 0.194 0.000 1.256 150 L HN -0.103 nan 8.230 nan 0.000 0.413 151 T N 4.206 118.788 114.554 0.047 0.000 2.879 151 T HA 0.488 4.839 4.350 0.001 0.000 0.290 151 T C -0.620 174.118 174.700 0.064 0.000 0.993 151 T CA -0.439 61.691 62.100 0.050 0.000 0.975 151 T CB 1.710 70.613 68.868 0.059 0.000 0.981 151 T HN 0.418 nan 8.240 nan 0.000 0.439 152 V N 0.725 120.683 119.914 0.074 0.000 2.881 152 V HA 1.107 5.227 4.120 0.001 0.000 0.316 152 V C 0.129 176.260 176.094 0.060 0.000 1.070 152 V CA -0.622 61.722 62.300 0.073 0.000 0.976 152 V CB 1.601 33.475 31.823 0.084 0.000 1.038 152 V HN 1.053 nan 8.190 nan 0.000 0.446 153 G N 0.484 109.315 108.800 0.051 0.000 2.692 153 G HA2 0.986 4.947 3.960 0.001 0.000 0.291 153 G HA3 0.986 4.947 3.960 0.001 0.000 0.291 153 G C -1.059 173.868 174.900 0.046 0.000 1.423 153 G CA -0.307 44.815 45.100 0.038 0.000 0.843 153 G HN 1.809 nan 8.290 nan 0.000 0.486 154 A N -0.463 122.385 122.820 0.048 0.000 2.601 154 A HA 0.978 5.298 4.320 0.001 0.000 0.291 154 A C -0.499 177.120 177.584 0.059 0.000 1.075 154 A CA 0.100 52.170 52.037 0.054 0.000 0.671 154 A CB 1.491 20.532 19.000 0.068 0.000 1.277 154 A HN 2.371 nan 8.150 nan 0.000 0.417 155 S N -0.538 115.195 115.700 0.055 0.000 2.543 155 S HA 0.659 5.129 4.470 0.001 0.000 0.273 155 S C -1.373 173.273 174.600 0.077 0.000 1.152 155 S CA -0.599 57.642 58.200 0.069 0.000 0.910 155 S CB 1.078 64.288 63.200 0.016 0.000 1.105 155 S HN 1.479 nan 8.310 nan 0.000 0.465 156 V N 3.359 123.356 119.914 0.137 0.000 2.495 156 V HA 0.598 4.718 4.120 0.001 0.000 0.298 156 V C -0.959 175.267 176.094 0.220 0.000 1.031 156 V CA -0.533 61.857 62.300 0.150 0.000 0.871 156 V CB 1.568 33.480 31.823 0.149 0.000 0.988 156 V HN 1.027 nan 8.190 nan 0.000 0.432 157 D N 3.401 123.901 120.400 0.166 0.000 2.433 157 D HA 0.681 5.321 4.640 0.001 0.000 0.236 157 D C -0.387 176.057 176.300 0.239 0.000 1.026 157 D CA -0.588 53.525 54.000 0.187 0.000 0.884 157 D CB 2.731 43.575 40.800 0.073 0.000 1.384 157 D HN 0.601 nan 8.370 nan 0.000 0.477 158 A N 0.715 123.728 122.820 0.323 0.000 2.309 158 A HA 0.550 4.870 4.320 0.001 0.000 0.298 158 A C 0.032 177.819 177.584 0.338 0.000 1.165 158 A CA -0.679 51.597 52.037 0.398 0.000 0.821 158 A CB 0.936 20.254 19.000 0.530 0.000 1.102 158 A HN 0.583 nan 8.150 nan 0.000 0.500 159 V N -0.158 119.932 119.914 0.295 0.000 2.656 159 V HA 0.802 4.922 4.120 0.001 0.000 0.307 159 V C -1.275 174.759 176.094 -0.100 0.000 1.051 159 V CA -0.846 61.526 62.300 0.119 0.000 0.893 159 V CB 1.472 33.351 31.823 0.094 0.000 0.999 159 V HN 0.987 nan 8.190 nan 0.000 0.426 160 W N 4.322 125.335 121.300 -0.478 0.000 2.361 160 W HA 0.726 5.387 4.660 0.001 0.000 0.314 160 W C -0.228 176.059 176.519 -0.386 0.000 1.041 160 W CA -0.299 56.578 57.345 -0.780 0.000 1.241 160 W CB 1.544 30.458 29.460 -0.910 0.000 1.279 160 W HN 0.927 nan 8.180 nan 0.000 0.436 161 T N 4.554 118.663 114.554 -0.741 0.000 2.779 161 T HA 0.569 4.919 4.350 0.001 0.000 0.280 161 T C -1.100 173.006 174.700 -0.989 0.000 0.987 161 T CA -0.386 61.312 62.100 -0.669 0.000 0.966 161 T CB 0.885 69.523 68.868 -0.383 0.000 0.933 161 T HN 0.367 nan 8.240 nan 0.000 0.442 162 S N 5.807 120.928 115.700 -0.966 0.000 2.776 162 S HA 0.664 5.135 4.470 0.001 0.000 0.284 162 S C -0.791 173.508 174.600 -0.503 0.000 1.160 162 S CA -0.844 56.839 58.200 -0.863 0.000 1.051 162 S CB 0.077 62.512 63.200 -1.274 0.000 1.037 162 S HN 0.887 nan 8.310 nan 0.000 0.485 163 L N 2.755 123.730 121.223 -0.414 0.000 2.230 163 L HA 0.866 5.207 4.340 0.001 0.000 0.255 163 L C -1.526 175.267 176.870 -0.129 0.000 1.039 163 L CA -0.973 53.705 54.840 -0.270 0.000 0.846 163 L CB 2.211 44.068 42.059 -0.338 0.000 1.419 163 L HN 0.757 nan 8.230 nan 0.000 0.435 164 N N 1.230 119.919 118.700 -0.018 0.000 5.824 164 N HA 0.205 4.946 4.740 0.001 0.000 0.136 164 N C -1.867 173.523 175.510 -0.200 0.000 0.985 164 N CA -0.696 52.426 53.050 0.120 0.000 1.193 164 N CB 0.483 39.055 38.487 0.142 0.000 1.465 164 N HN 0.897 nan 8.380 nan 0.000 1.079 165 L N -0.975 119.971 121.223 -0.461 0.000 2.391 165 L HA 1.074 5.415 4.340 0.001 0.000 0.266 165 L C 0.190 176.221 176.870 -1.399 0.000 1.035 165 L CA -0.750 53.518 54.840 -0.953 0.000 0.877 165 L CB 0.735 42.436 42.059 -0.597 0.000 1.504 165 L HN 0.711 nan 8.230 nan 0.000 0.503 166 G N -0.537 107.491 108.800 -1.287 0.000 2.575 166 G HA2 0.497 4.457 3.960 0.001 0.000 0.279 166 G HA3 0.497 4.457 3.960 0.001 0.000 0.279 166 G C -1.062 173.463 174.900 -0.625 0.000 1.460 166 G CA -0.037 44.531 45.100 -0.887 0.000 1.214 166 G HN 0.898 nan 8.290 nan 0.000 0.582 167 T N 1.327 115.399 114.554 -0.803 0.000 2.821 167 T HA 0.631 4.981 4.350 0.001 0.000 0.306 167 T C -1.323 173.194 174.700 -0.304 0.000 1.313 167 T CA -0.584 61.279 62.100 -0.396 0.000 1.012 167 T CB 1.401 70.088 68.868 -0.302 0.000 1.298 167 T HN 0.246 nan 8.240 nan 0.000 0.502 168 L N 3.352 124.535 121.223 -0.066 0.000 2.334 168 L HA 0.666 5.006 4.340 0.001 0.000 0.275 168 L C -0.180 176.676 176.870 -0.023 0.000 1.036 168 L CA -0.763 54.087 54.840 0.017 0.000 0.807 168 L CB 0.945 43.058 42.059 0.090 0.000 1.231 168 L HN 0.722 nan 8.230 nan 0.000 0.438 169 L N -0.719 120.500 121.223 -0.006 0.000 2.442 169 L HA 0.518 4.859 4.340 0.001 0.000 0.261 169 L C 0.196 177.072 176.870 0.012 0.000 1.000 169 L CA -0.559 54.276 54.840 -0.008 0.000 0.882 169 L CB 1.211 43.261 42.059 -0.015 0.000 1.207 169 L HN 0.646 nan 8.230 nan 0.000 0.443 170 D N 3.834 124.240 120.400 0.011 0.000 2.278 170 D HA 0.050 4.691 4.640 0.001 0.000 0.228 170 D C 1.529 177.834 176.300 0.008 0.000 1.020 170 D CA 1.178 55.186 54.000 0.013 0.000 0.922 170 D CB 0.018 40.825 40.800 0.011 0.000 1.051 170 D HN 0.636 nan 8.370 nan 0.000 0.452 171 V N -0.764 119.151 119.914 0.002 0.000 3.078 171 V HA -0.144 3.976 4.120 0.001 0.000 0.168 171 V C 1.491 177.586 176.094 0.002 0.000 0.466 171 V CA 2.512 64.811 62.300 -0.000 0.000 1.138 171 V CB -2.506 nan 31.823 nan 0.000 1.308 171 V HN 1.424 nan 8.190 nan 0.000 1.101 172 S N -3.820 111.881 115.700 0.003 0.000 4.155 172 S HA 0.204 4.675 4.470 0.001 0.000 0.604 172 S C 1.489 176.094 174.600 0.009 0.000 1.871 172 S CA 4.320 62.522 58.200 0.004 0.000 4.248 172 S CB -1.173 nan 63.200 nan 0.000 0.206 172 S HN 2.834 nan 8.310 nan 0.000 0.460 173 Q N -1.848 117.956 119.800 0.008 0.000 3.047 173 Q HA 0.979 5.319 4.340 0.001 0.000 0.211 173 Q C 2.176 178.182 176.000 0.009 0.000 1.151 173 Q CA 2.234 58.044 55.803 0.010 0.000 0.364 173 Q CB -1.163 nan 28.738 nan 0.000 5.593 173 Q HN 2.963 nan 8.270 nan 0.000 0.295 174 I N -1.167 119.408 120.570 0.008 0.000 4.237 174 I HA -0.077 4.094 4.170 0.001 0.000 0.089 174 I C 2.280 178.403 176.117 0.010 0.000 0.547 174 I CA 2.860 64.165 61.300 0.007 0.000 1.130 174 I CB -2.237 nan 38.000 nan 0.000 1.005 174 I HN 2.728 nan 8.210 nan 0.000 0.181 175 G N -0.136 108.671 108.800 0.013 0.000 2.392 175 G HA2 0.484 4.445 3.960 0.001 0.000 0.290 175 G HA3 0.484 4.445 3.960 0.001 0.000 0.290 175 G C 0.790 175.698 174.900 0.014 0.000 1.032 175 G CA 1.279 46.389 45.100 0.017 0.000 1.269 175 G HN 3.771 nan 8.290 nan 0.000 0.511 176 T N -2.741 111.819 114.554 0.010 0.000 4.980 176 T HA 0.524 4.874 4.350 0.001 0.000 0.295 176 T C 1.928 176.630 174.700 0.002 0.000 1.483 176 T CA 1.397 63.501 62.100 0.006 0.000 2.774 176 T CB -2.036 nan 68.868 nan 0.000 1.610 176 T HN 2.600 nan 8.240 nan 0.000 1.062 177 L N -3.117 118.107 121.223 0.001 0.000 3.015 177 L HA 0.380 4.721 4.340 0.001 0.000 0.389 177 L C 2.019 178.890 176.870 0.001 0.000 0.737 177 L CA 3.648 58.487 54.840 -0.001 0.000 3.213 177 L CB -2.204 nan 42.059 nan 0.000 0.600 177 L HN 2.850 nan 8.230 nan 0.000 0.774 178 A N -4.327 118.495 122.820 0.002 0.000 3.456 178 A HA 0.688 5.008 4.320 0.001 0.000 0.078 178 A C 1.590 179.177 177.584 0.005 0.000 1.411 178 A CA 1.198 53.237 52.037 0.003 0.000 2.172 178 A CB -1.045 nan 19.000 nan 0.000 2.311 178 A HN 2.206 nan 8.150 nan 0.000 1.006 179 G N 0.267 109.069 108.800 0.004 0.000 3.332 179 G HA2 0.413 4.373 3.960 0.001 0.000 0.242 179 G HA3 0.413 4.373 3.960 0.001 0.000 0.242 179 G C 1.028 175.931 174.900 0.004 0.000 1.276 179 G CA 1.916 47.018 45.100 0.005 0.000 0.988 179 G HN 1.273 nan 8.290 nan 0.000 0.517 180 Q N -0.292 119.510 119.800 0.004 0.000 1.967 180 Q HA 0.189 4.529 4.340 0.001 0.000 0.210 180 Q C 2.184 178.188 176.000 0.005 0.000 1.005 180 Q CA 2.599 58.404 55.803 0.003 0.000 0.862 180 Q CB -0.750 nan 28.738 nan 0.000 0.939 180 Q HN 1.520 nan 8.270 nan 0.000 0.417 181 G N -3.891 104.914 108.800 0.008 0.000 2.977 181 G HA2 0.199 4.159 3.960 0.001 0.000 0.211 181 G HA3 0.199 4.159 3.960 0.001 0.000 0.211 181 G C 1.233 176.141 174.900 0.014 0.000 0.994 181 G CA 1.098 46.204 45.100 0.010 0.000 0.795 181 G HN 1.047 nan 8.290 nan 0.000 0.518 182 R N 0.562 121.071 120.500 0.014 0.000 2.104 182 R HA 0.739 5.079 4.340 0.001 0.000 0.219 182 R C 2.259 178.574 176.300 0.026 0.000 1.150 182 R CA 2.403 58.515 56.100 0.020 0.000 0.900 182 R CB -1.393 nan 30.300 nan 0.000 0.804 182 R HN 1.878 nan 8.270 nan 0.000 0.448 183 V N -0.575 119.355 119.914 0.027 0.000 2.763 183 V HA 0.528 4.648 4.120 0.001 0.000 0.306 183 V C 0.703 176.815 176.094 0.029 0.000 1.059 183 V CA 0.800 63.120 62.300 0.033 0.000 1.138 183 V CB -0.262 nan 31.823 nan 0.000 0.940 183 V HN 1.813 nan 8.190 nan 0.000 0.489 184 S N 2.705 118.425 115.700 0.034 0.000 2.773 184 S HA 0.648 5.119 4.470 0.001 0.000 0.315 184 S C -0.315 174.301 174.600 0.027 0.000 0.599 184 S CA 0.108 58.324 58.200 0.026 0.000 0.643 184 S CB -0.560 nan 63.200 nan 0.000 0.916 184 S HN 2.517 nan 8.310 nan 0.000 0.600 185 G N 0.222 109.035 108.800 0.021 0.000 2.672 185 G HA2 0.955 4.915 3.960 0.001 0.000 0.292 185 G HA3 0.955 4.915 3.960 0.001 0.000 0.292 185 G C 0.310 175.208 174.900 -0.003 0.000 1.375 185 G CA 0.581 45.690 45.100 0.016 0.000 0.890 185 G HN 1.685 nan 8.290 nan 0.000 0.476 186 T N -0.851 113.698 114.554 -0.008 0.000 3.953 186 T HA 0.556 4.906 4.350 0.001 0.000 0.236 186 T C 0.976 175.652 174.700 -0.041 0.000 0.861 186 T CA 1.650 63.739 62.100 -0.018 0.000 0.909 186 T CB -0.947 nan 68.868 nan 0.000 1.240 186 T HN 1.867 nan 8.240 nan 0.000 0.683 187 L N -1.373 119.819 121.223 -0.053 0.000 4.368 187 L HA 0.724 5.065 4.340 0.001 0.000 0.430 187 L C 1.621 178.449 176.870 -0.070 0.000 1.098 187 L CA 0.430 55.216 54.840 -0.090 0.000 1.557 187 L CB -0.842 nan 42.059 nan 0.000 1.638 187 L HN 0.524 nan 8.230 nan 0.000 0.622 188 V N -1.440 118.453 119.914 -0.035 0.000 3.570 188 V HA 0.432 4.553 4.120 0.001 0.000 0.293 188 V C 0.135 176.221 176.094 -0.012 0.000 1.237 188 V CA 1.308 63.599 62.300 -0.014 0.000 1.226 188 V CB -1.060 nan 31.823 nan 0.000 1.028 188 V HN 0.367 nan 8.190 nan 0.000 0.430 189 P HA -0.015 nan 4.420 nan 0.000 0.216 189 P C 1.857 179.150 177.300 -0.012 0.000 1.154 189 P CA 2.246 65.336 63.100 -0.016 0.000 0.857 189 P CB -0.025 nan 31.700 nan 0.000 0.787 190 T N -1.124 113.419 114.554 -0.018 0.000 2.759 190 T HA 0.224 4.574 4.350 0.001 0.000 0.269 190 T C 1.285 175.987 174.700 0.003 0.000 1.042 190 T CA 1.762 63.857 62.100 -0.009 0.000 1.140 190 T CB -1.601 nan 68.868 nan 0.000 0.864 190 T HN 0.400 nan 8.240 nan 0.000 0.455 191 L N 0.249 121.474 121.223 0.004 0.000 2.426 191 L HA 0.754 5.094 4.340 0.001 0.000 0.271 191 L C 2.311 179.187 176.870 0.010 0.000 1.169 191 L CA 0.441 55.290 54.840 0.014 0.000 0.836 191 L CB -0.841 nan 42.059 nan 0.000 1.112 191 L HN 1.965 nan 8.230 nan 0.000 0.465 192 L N 1.625 122.856 121.223 0.013 0.000 2.462 192 L HA -0.153 4.188 4.340 0.001 0.000 0.444 192 L C 2.080 178.955 176.870 0.008 0.000 0.704 192 L CA 2.479 57.325 54.840 0.009 0.000 3.285 192 L CB -2.041 nan 42.059 nan 0.000 0.573 192 L HN 2.392 nan 8.230 nan 0.000 0.787 193 G N -2.169 106.635 108.800 0.006 0.000 2.948 193 G HA2 0.492 4.452 3.960 0.001 0.000 0.174 193 G HA3 0.492 4.452 3.960 0.001 0.000 0.174 193 G C 2.203 177.107 174.900 0.008 0.000 1.839 193 G CA 3.146 48.249 45.100 0.005 0.000 0.908 193 G HN 2.748 nan 8.290 nan 0.000 0.419 194 V N -0.135 119.783 119.914 0.007 0.000 0.673 194 V HA 0.045 4.165 4.120 0.001 0.000 0.092 194 V C 0.526 176.626 176.094 0.010 0.000 1.052 194 V CA 5.355 67.661 62.300 0.010 0.000 3.156 194 V CB -2.003 nan 31.823 nan 0.000 0.340 194 V HN 2.376 nan 8.190 nan 0.000 0.313 195 P HA 0.581 nan 4.420 nan 0.000 0.535 195 P C 0.483 177.791 177.300 0.012 0.000 0.707 195 P CA 1.602 64.709 63.100 0.010 0.000 2.509 195 P CB -1.706 nan 31.700 nan 0.000 1.141 196 G N -0.735 108.074 108.800 0.014 0.000 2.714 196 G HA2 0.513 4.474 3.960 0.001 0.000 0.204 196 G HA3 0.513 4.474 3.960 0.001 0.000 0.204 196 G C 0.754 175.663 174.900 0.015 0.000 1.197 196 G CA 1.142 46.252 45.100 0.016 0.000 0.642 196 G HN 1.259 nan 8.290 nan 0.000 0.849 197 L N -0.525 120.708 121.223 0.017 0.000 2.583 197 L HA -0.083 4.258 4.340 0.001 0.000 0.464 197 L C -0.115 176.766 176.870 0.018 0.000 0.736 197 L CA 1.286 56.135 54.840 0.015 0.000 2.687 197 L CB -1.767 40.299 42.059 0.011 0.000 1.013 197 L HN 0.729 nan 8.230 nan 0.000 0.629 198 S N -0.828 114.886 115.700 0.023 0.000 2.388 198 S HA 0.602 5.073 4.470 0.001 0.000 0.279 198 S C -0.099 174.523 174.600 0.037 0.000 0.987 198 S CA 0.723 58.939 58.200 0.027 0.000 0.993 198 S CB 0.675 63.887 63.200 0.020 0.000 1.207 198 S HN 1.425 nan 8.310 nan 0.000 0.425 199 G N 2.681 111.510 108.800 0.048 0.000 3.487 199 G HA2 0.334 4.294 3.960 0.001 0.000 0.235 199 G HA3 0.334 4.294 3.960 0.001 0.000 0.235 199 G C 0.129 175.086 174.900 0.095 0.000 3.868 199 G CA -0.042 45.100 45.100 0.070 0.000 0.522 199 G HN 1.095 nan 8.290 nan 0.000 0.295 200 G N 0.312 109.161 108.800 0.081 0.000 2.372 200 G HA2 0.459 4.419 3.960 0.001 0.000 0.286 200 G HA3 0.459 4.419 3.960 0.001 0.000 0.286 200 G C -0.645 174.314 174.900 0.100 0.000 1.153 200 G CA -0.420 44.732 45.100 0.087 0.000 0.985 200 G HN 0.609 nan 8.290 nan 0.000 0.429 201 Y N 4.317 124.618 120.300 0.001 0.000 2.388 201 Y HA 0.531 5.082 4.550 0.001 0.000 0.328 201 Y C -0.286 175.581 175.900 -0.055 0.000 0.963 201 Y CA -1.178 56.905 58.100 -0.029 0.000 1.240 201 Y CB 0.660 39.118 38.460 -0.003 0.000 1.118 201 Y HN 0.423 nan 8.280 nan 0.000 0.484 202 I N 4.318 124.626 120.570 -0.437 0.000 2.577 202 I HA 0.293 4.464 4.170 0.001 0.000 0.300 202 I C -0.401 175.331 176.117 -0.642 0.000 0.990 202 I CA -0.396 60.653 61.300 -0.418 0.000 1.283 202 I CB 1.420 39.124 38.000 -0.493 0.000 1.411 202 I HN 0.561 nan 8.210 nan 0.000 0.515 203 D N 4.148 124.339 120.400 -0.348 0.000 2.468 203 D HA 0.294 4.934 4.640 0.001 0.000 0.272 203 D C -1.027 175.258 176.300 -0.024 0.000 1.221 203 D CA -0.329 53.559 54.000 -0.186 0.000 0.860 203 D CB 0.098 41.003 40.800 0.174 0.000 1.190 203 D HN 0.286 nan 8.370 nan 0.000 0.509 204 F N 2.270 122.151 119.950 -0.116 0.000 2.546 204 F HA 0.274 4.802 4.527 0.001 0.000 0.388 204 F C 1.185 176.989 175.800 0.007 0.000 1.051 204 F CA 0.211 58.152 58.000 -0.097 0.000 1.130 204 F CB 0.363 39.269 39.000 -0.158 0.000 1.044 204 F HN 0.226 nan 8.300 nan 0.000 0.553 214 V N -0.135 119.698 119.914 -0.136 0.000 2.841 214 V HA 0.530 4.650 4.120 0.001 0.000 0.258 214 V C -0.158 175.762 176.094 -0.290 0.000 0.973 214 V CA -1.002 61.161 62.300 -0.228 0.000 0.921 214 V CB 0.126 31.704 31.823 -0.408 0.000 1.053 214 V HN 0.991 nan 8.190 nan 0.000 0.498 215 Q N 3.291 122.959 119.800 -0.222 0.000 2.239 215 Q HA 1.001 5.341 4.340 0.001 0.000 0.193 215 Q C -0.161 175.696 176.000 -0.239 0.000 1.004 215 Q CA -0.518 55.070 55.803 -0.359 0.000 1.040 215 Q CB 2.521 31.080 28.738 -0.298 0.000 1.149 215 Q HN 1.827 nan 8.270 nan 0.000 0.535 216 A N -0.490 122.158 122.820 -0.287 0.000 2.580 216 A HA 0.405 4.726 4.320 0.001 0.000 0.301 216 A C -2.384 175.133 177.584 -0.112 0.000 1.054 216 A CA -0.821 51.164 52.037 -0.087 0.000 0.751 216 A CB 0.327 19.274 19.000 -0.088 0.000 1.275 216 A HN 0.640 nan 8.150 nan 0.000 0.403 217 W N 1.837 123.211 121.300 0.123 0.000 2.361 217 W HA 0.578 5.239 4.660 0.001 0.000 0.309 217 W C 0.724 177.322 176.519 0.132 0.000 1.122 217 W CA 1.067 58.512 57.345 0.166 0.000 1.208 217 W CB 2.183 31.744 29.460 0.168 0.000 1.246 217 W HN 1.121 nan 8.180 nan 0.000 0.490 218 G N 2.548 111.526 108.800 0.296 0.000 3.042 218 G HA2 0.774 4.734 3.960 0.001 0.000 0.278 218 G HA3 0.774 4.734 3.960 0.001 0.000 0.278 218 G C -1.927 173.119 174.900 0.244 0.000 1.371 218 G CA -0.930 44.322 45.100 0.253 0.000 1.009 218 G HN 0.467 nan 8.290 nan 0.000 0.523 219 I N -0.169 120.518 120.570 0.195 0.000 2.582 219 I HA 0.736 4.907 4.170 0.001 0.000 0.292 219 I C 0.167 176.365 176.117 0.135 0.000 1.066 219 I CA -0.564 60.826 61.300 0.150 0.000 1.053 219 I CB 1.943 39.985 38.000 0.071 0.000 1.241 219 I HN 0.785 nan 8.210 nan 0.000 0.421 220 G N 3.645 112.513 108.800 0.113 0.000 3.022 220 G HA2 0.890 4.851 3.960 0.001 0.000 0.284 220 G HA3 0.890 4.851 3.960 0.001 0.000 0.284 220 G C -0.957 173.976 174.900 0.055 0.000 1.375 220 G CA -0.513 44.631 45.100 0.074 0.000 0.902 220 G HN 1.014 nan 8.290 nan 0.000 0.538 221 G N -1.206 107.603 108.800 0.014 0.000 2.322 221 G HA2 0.718 4.679 3.960 0.001 0.000 0.295 221 G HA3 0.718 4.679 3.960 0.001 0.000 0.295 221 G C -1.396 173.486 174.900 -0.030 0.000 1.369 221 G CA -0.154 44.953 45.100 0.012 0.000 0.821 221 G HN 1.337 nan 8.290 nan 0.000 0.536 222 R N -1.256 119.238 120.500 -0.009 0.000 2.709 222 R HA 0.711 5.051 4.340 0.001 0.000 0.270 222 R C -1.748 174.572 176.300 0.034 0.000 1.038 222 R CA -1.070 55.020 56.100 -0.017 0.000 0.872 222 R CB 1.275 31.534 30.300 -0.069 0.000 1.259 222 R HN 1.468 nan 8.270 nan 0.000 0.473 223 L N -1.461 119.806 121.223 0.072 0.000 2.465 223 L HA 0.984 5.325 4.340 0.001 0.000 0.257 223 L C -0.910 176.018 176.870 0.096 0.000 0.988 223 L CA -0.297 54.592 54.840 0.081 0.000 0.827 223 L CB 1.417 43.533 42.059 0.094 0.000 1.397 223 L HN 1.012 nan 8.230 nan 0.000 0.410 224 G N 1.332 110.176 108.800 0.074 0.000 2.600 224 G HA2 0.726 4.686 3.960 0.001 0.000 0.293 224 G HA3 0.726 4.686 3.960 0.001 0.000 0.293 224 G C -1.816 173.124 174.900 0.066 0.000 1.408 224 G CA -0.249 44.897 45.100 0.077 0.000 0.782 224 G HN 1.022 nan 8.290 nan 0.000 0.482 225 L N -2.158 119.107 121.223 0.069 0.000 2.409 225 L HA 0.998 5.339 4.340 0.001 0.000 0.255 225 L C -0.164 176.752 176.870 0.078 0.000 1.027 225 L CA -0.899 53.984 54.840 0.071 0.000 0.834 225 L CB 1.711 43.815 42.059 0.075 0.000 1.426 225 L HN 0.917 nan 8.230 nan 0.000 0.411 226 T N -1.946 112.657 114.554 0.082 0.000 2.912 226 T HA 0.671 5.022 4.350 0.001 0.000 0.299 226 T C -1.466 173.309 174.700 0.125 0.000 1.052 226 T CA -0.433 61.714 62.100 0.079 0.000 0.996 226 T CB 1.359 70.241 68.868 0.023 0.000 1.070 226 T HN 0.844 nan 8.240 nan 0.000 0.465 227 Y N 1.862 122.157 120.300 -0.008 0.000 2.329 227 Y HA 0.370 4.920 4.550 0.001 0.000 0.328 227 Y C -0.115 175.772 175.900 -0.023 0.000 0.992 227 Y CA -0.897 57.193 58.100 -0.017 0.000 1.151 227 Y CB 1.833 40.291 38.460 -0.004 0.000 1.150 227 Y HN 0.591 nan 8.280 nan 0.000 0.450 228 Q N 5.796 125.210 119.800 -0.643 0.000 2.580 228 Q HA 0.046 4.387 4.340 0.001 0.000 0.232 228 Q C 1.216 176.879 176.000 -0.562 0.000 1.326 228 Q CA 0.292 55.805 55.803 -0.484 0.000 0.887 228 Q CB 0.691 29.195 28.738 -0.390 0.000 1.617 228 Q HN 0.875 nan 8.270 nan 0.000 0.554 229 V N 1.546 121.296 119.914 -0.273 0.000 2.324 229 V HA -0.189 3.932 4.120 0.001 0.000 0.250 229 V C 1.363 177.409 176.094 -0.080 0.000 1.060 229 V CA 2.258 64.518 62.300 -0.068 0.000 1.042 229 V CB -0.519 31.345 31.823 0.069 0.000 0.650 229 V HN 0.781 nan 8.190 nan 0.000 0.450 230 T N -5.491 109.009 114.554 -0.091 0.000 2.816 230 T HA 0.400 4.750 4.350 0.001 0.000 0.299 230 T C -2.625 172.014 174.700 -0.101 0.000 1.230 230 T CA -1.301 60.757 62.100 -0.071 0.000 1.007 230 T CB 1.722 70.581 68.868 -0.015 0.000 1.289 230 T HN -0.089 nan 8.240 nan 0.000 0.508 231 P HA 0.056 nan 4.420 nan 0.000 0.221 231 P C 0.429 177.652 177.300 -0.128 0.000 1.145 231 P CA 0.994 64.029 63.100 -0.109 0.000 0.795 231 P CB 0.076 31.726 31.700 -0.085 0.000 0.775 232 D N -2.816 117.504 120.400 -0.132 0.000 2.441 232 D HA 0.095 4.736 4.640 0.001 0.000 0.210 232 D C 0.040 176.194 176.300 -0.244 0.000 1.102 232 D CA 0.675 54.528 54.000 -0.245 0.000 0.840 232 D CB 0.374 40.981 40.800 -0.321 0.000 0.990 232 D HN 0.051 nan 8.370 nan 0.000 0.505 233 T N 0.558 115.071 114.554 -0.068 0.000 2.879 233 T HA 0.455 4.806 4.350 0.001 0.000 0.290 233 T C -0.431 174.261 174.700 -0.014 0.000 0.993 233 T CA -0.655 61.462 62.100 0.029 0.000 0.975 233 T CB 2.664 71.614 68.868 0.136 0.000 0.981 233 T HN -0.155 nan 8.240 nan 0.000 0.439 234 R N 2.845 123.349 120.500 0.006 0.000 2.807 234 R HA 0.827 5.167 4.340 0.001 0.000 0.276 234 R C -1.001 175.333 176.300 0.056 0.000 0.979 234 R CA -0.817 55.281 56.100 -0.003 0.000 0.928 234 R CB 1.132 31.415 30.300 -0.028 0.000 1.191 234 R HN 0.765 nan 8.270 nan 0.000 0.471 235 I N -1.065 119.550 120.570 0.076 0.000 3.145 235 I HA 0.932 5.103 4.170 0.001 0.000 0.313 235 I C -0.490 175.692 176.117 0.108 0.000 1.122 235 I CA -0.961 60.404 61.300 0.107 0.000 0.987 235 I CB 2.624 40.703 38.000 0.132 0.000 1.236 235 I HN 0.700 nan 8.210 nan 0.000 0.453 236 G N 1.137 110.001 108.800 0.107 0.000 2.523 236 G HA2 0.794 4.754 3.960 0.001 0.000 0.291 236 G HA3 0.794 4.754 3.960 0.001 0.000 0.291 236 G C -2.168 172.792 174.900 0.099 0.000 1.450 236 G CA -0.312 44.847 45.100 0.099 0.000 0.790 236 G HN 1.187 nan 8.290 nan 0.000 0.496 237 A N -1.158 121.719 122.820 0.094 0.000 2.594 237 A HA 1.065 5.386 4.320 0.001 0.000 0.295 237 A C -0.546 177.097 177.584 0.098 0.000 1.071 237 A CA 0.130 52.229 52.037 0.102 0.000 0.685 237 A CB 1.543 20.606 19.000 0.105 0.000 1.285 237 A HN 2.513 nan 8.150 nan 0.000 0.405 238 A N 0.307 123.193 122.820 0.110 0.000 2.515 238 A HA 0.739 5.060 4.320 0.001 0.000 0.298 238 A C -1.836 175.851 177.584 0.171 0.000 1.059 238 A CA -0.394 51.708 52.037 0.108 0.000 0.698 238 A CB 1.247 20.280 19.000 0.054 0.000 1.289 238 A HN 1.825 nan 8.150 nan 0.000 0.404 239 Y N 1.135 121.454 120.300 0.033 0.000 2.338 239 Y HA 0.591 5.141 4.550 0.001 0.000 0.333 239 Y C -0.211 175.704 175.900 0.025 0.000 0.968 239 Y CA -0.469 57.656 58.100 0.042 0.000 1.123 239 Y CB 1.923 40.409 38.460 0.044 0.000 1.165 239 Y HN 0.749 nan 8.280 nan 0.000 0.452 240 Q N 5.609 125.044 119.800 -0.608 0.000 2.368 240 Q HA 0.721 5.061 4.340 0.001 0.000 0.256 240 Q C -0.539 175.009 176.000 -0.753 0.000 0.980 240 Q CA -0.594 54.909 55.803 -0.500 0.000 0.887 240 Q CB 1.054 29.621 28.738 -0.284 0.000 1.221 240 Q HN 0.900 nan 8.270 nan 0.000 0.458 241 A N 4.217 126.729 122.820 -0.514 0.000 2.504 241 A HA 0.038 4.359 4.320 0.001 0.000 0.242 241 A C -0.142 177.321 177.584 -0.202 0.000 1.100 241 A CA -0.039 51.821 52.037 -0.294 0.000 0.786 241 A CB 0.208 19.182 19.000 -0.043 0.000 1.050 241 A HN 0.824 nan 8.150 nan 0.000 0.512 242 K N 0.789 121.134 120.400 -0.091 0.000 2.383 242 K HA 0.182 4.503 4.320 0.001 0.000 0.286 242 K C -0.072 176.512 176.600 -0.027 0.000 1.051 242 K CA 0.007 56.246 56.287 -0.080 0.000 0.974 242 K CB 0.081 32.558 32.500 -0.039 0.000 0.968 242 K HN 0.748 nan 8.250 nan 0.000 0.475 243 T N 3.055 117.585 114.554 -0.040 0.000 2.855 243 T HA -0.085 4.266 4.350 0.001 0.000 0.322 243 T C -0.085 174.670 174.700 0.092 0.000 1.088 243 T CA 0.178 62.300 62.100 0.038 0.000 1.104 243 T CB 0.182 69.076 68.868 0.043 0.000 0.996 243 T HN 0.479 nan 8.240 nan 0.000 0.549 244 H N 2.304 121.400 119.070 0.044 0.000 2.541 244 H HA 0.353 4.910 4.556 0.001 0.000 0.246 244 H C 0.530 175.907 175.328 0.083 0.000 1.341 244 H CA -0.437 55.647 56.048 0.060 0.000 1.469 244 H CB 0.094 29.891 29.762 0.059 0.000 1.472 244 H HN 0.354 nan 8.280 nan 0.000 0.503 245 V N 2.098 122.115 119.914 0.172 0.000 2.951 245 V HA 0.178 4.299 4.120 0.001 0.000 0.255 245 V C 1.641 177.835 176.094 0.166 0.000 1.088 245 V CA 0.579 62.980 62.300 0.167 0.000 1.109 245 V CB -0.886 31.027 31.823 0.151 0.000 0.724 245 V HN 0.860 nan 8.190 nan 0.000 0.471 246 G N 0.880 109.775 108.800 0.158 0.000 2.698 246 G HA2 -0.204 3.757 3.960 0.001 0.000 0.233 246 G HA3 -0.204 3.757 3.960 0.001 0.000 0.233 246 G C -0.917 174.032 174.900 0.082 0.000 1.352 246 G CA -0.066 45.120 45.100 0.143 0.000 0.879 246 G HN 0.431 nan 8.290 nan 0.000 0.567 247 D N 0.204 120.645 120.400 0.067 0.000 2.304 247 D HA 0.483 5.123 4.640 0.001 0.000 0.250 247 D C 0.624 176.910 176.300 -0.023 0.000 1.107 247 D CA -0.030 53.984 54.000 0.023 0.000 0.885 247 D CB 1.056 41.872 40.800 0.026 0.000 1.192 247 D HN 0.477 nan 8.370 nan 0.000 0.436 248 L N 2.635 123.804 121.223 -0.091 0.000 2.302 248 L HA 0.218 4.558 4.340 0.001 0.000 0.285 248 L C 0.703 177.464 176.870 -0.182 0.000 1.090 248 L CA -0.455 54.275 54.840 -0.185 0.000 0.866 248 L CB 0.141 42.009 42.059 -0.318 0.000 1.244 248 L HN 0.396 nan 8.230 nan 0.000 0.435 249 T N -0.203 114.282 114.554 -0.116 0.000 2.907 249 T HA 0.841 5.192 4.350 0.001 0.000 0.284 249 T C 0.066 174.706 174.700 -0.100 0.000 1.004 249 T CA -0.605 61.440 62.100 -0.091 0.000 1.063 249 T CB 2.096 70.953 68.868 -0.019 0.000 0.992 249 T HN 0.662 nan 8.240 nan 0.000 0.483 250 G N 1.831 110.570 108.800 -0.101 0.000 2.596 250 G HA2 0.423 4.383 3.960 0.001 0.000 0.296 250 G HA3 0.423 4.383 3.960 0.001 0.000 0.296 250 G C -1.498 173.376 174.900 -0.044 0.000 1.513 250 G CA -1.053 44.005 45.100 -0.071 0.000 0.851 250 G HN 0.841 nan 8.290 nan 0.000 0.548 251 Q N 0.412 120.215 119.800 0.005 0.000 2.307 251 Q HA 0.586 4.926 4.340 0.001 0.000 0.259 251 Q C 0.266 176.288 176.000 0.036 0.000 0.998 251 Q CA -0.125 55.694 55.803 0.025 0.000 0.923 251 Q CB 1.610 30.377 28.738 0.048 0.000 1.196 251 Q HN 0.773 nan 8.270 nan 0.000 0.416 252 A N 2.451 125.274 122.820 0.006 0.000 2.392 252 A HA 0.837 5.157 4.320 0.001 0.000 0.283 252 A C -0.256 177.331 177.584 0.004 0.000 1.197 252 A CA -0.597 51.453 52.037 0.023 0.000 0.895 252 A CB 1.661 20.684 19.000 0.037 0.000 1.400 252 A HN 0.693 nan 8.150 nan 0.000 0.461 253 T N -1.099 113.466 114.554 0.019 0.000 3.160 253 T HA 0.465 4.815 4.350 0.001 0.000 0.344 253 T C -0.549 174.220 174.700 0.114 0.000 0.981 253 T CA -0.238 61.918 62.100 0.093 0.000 1.170 253 T CB -0.345 68.597 68.868 0.124 0.000 1.016 253 T HN 0.847 nan 8.240 nan 0.000 0.492 254 L N 2.983 124.287 121.223 0.134 0.000 2.464 254 L HA 0.755 5.095 4.340 0.001 0.000 0.264 254 L C -0.266 176.752 176.870 0.247 0.000 1.199 254 L CA 0.158 55.120 54.840 0.203 0.000 0.818 254 L CB 0.901 43.200 42.059 0.401 0.000 1.102 254 L HN 0.996 nan 8.230 nan 0.000 0.473 255 S N 2.547 118.380 115.700 0.222 0.000 2.590 255 S HA 0.705 5.175 4.470 0.001 0.000 0.286 255 S C -0.737 173.958 174.600 0.158 0.000 1.147 255 S CA -0.458 57.848 58.200 0.176 0.000 0.963 255 S CB 0.716 64.006 63.200 0.150 0.000 1.124 255 S HN 1.005 nan 8.310 nan 0.000 0.458 256 A N 2.534 125.422 122.820 0.114 0.000 2.326 256 A HA 1.019 5.339 4.320 0.001 0.000 0.303 256 A C -0.252 177.371 177.584 0.065 0.000 1.164 256 A CA -0.919 51.173 52.037 0.092 0.000 0.929 256 A CB 0.889 19.934 19.000 0.075 0.000 1.363 256 A HN 1.286 nan 8.150 nan 0.000 0.498 263 N N -1.458 117.247 118.700 0.009 0.000 2.329 263 N HA 0.704 5.445 4.740 0.001 0.000 0.282 263 N C -1.408 174.113 175.510 0.018 0.000 1.198 263 N CA -0.821 52.235 53.050 0.010 0.000 0.790 263 N CB 2.293 40.778 38.487 -0.004 0.000 1.579 263 N HN 0.582 nan 8.380 nan 0.000 0.475 264 I N 0.464 121.052 120.570 0.030 0.000 2.439 264 I HA 0.475 4.645 4.170 0.001 0.000 0.285 264 I C -2.538 173.613 176.117 0.056 0.000 1.021 264 I CA -1.892 59.432 61.300 0.040 0.000 1.091 264 I CB 2.665 40.692 38.000 0.045 0.000 1.242 264 I HN 0.435 nan 8.210 nan 0.000 0.439 265 P HA 0.647 nan 4.420 nan 0.000 0.293 265 P C -1.230 176.125 177.300 0.092 0.000 1.291 265 P CA -0.539 62.604 63.100 0.072 0.000 0.867 265 P CB 2.551 34.281 31.700 0.051 0.000 1.074 266 L N 0.831 122.135 121.223 0.135 0.000 2.600 266 L HA 0.619 4.959 4.340 0.001 0.000 0.257 266 L C -0.409 176.599 176.870 0.229 0.000 1.048 266 L CA -0.799 54.144 54.840 0.171 0.000 0.869 266 L CB 2.865 45.049 42.059 0.209 0.000 1.482 266 L HN 0.353 nan 8.230 nan 0.000 0.408 267 K N -0.081 120.479 120.400 0.266 0.000 2.546 267 K HA 0.809 5.129 4.320 0.001 0.000 0.264 267 K C -1.217 175.599 176.600 0.360 0.000 0.937 267 K CA -0.251 56.194 56.287 0.264 0.000 0.833 267 K CB 2.559 35.151 32.500 0.155 0.000 1.378 267 K HN 0.814 nan 8.250 nan 0.000 0.432 268 G N 2.149 111.140 108.800 0.318 0.000 2.358 268 G HA2 0.100 4.061 3.960 0.001 0.000 0.303 268 G HA3 0.100 4.061 3.960 0.001 0.000 0.303 268 G C -2.048 172.947 174.900 0.159 0.000 1.537 268 G CA -0.776 44.532 45.100 0.347 0.000 0.928 268 G HN 0.679 nan 8.290 nan 0.000 0.656 269 D N -0.161 120.315 120.400 0.127 0.000 2.256 269 D HA 0.447 5.088 4.640 0.001 0.000 0.250 269 D C 0.162 176.462 176.300 0.000 0.000 1.093 269 D CA -0.500 53.521 54.000 0.035 0.000 0.882 269 D CB 2.420 43.247 40.800 0.044 0.000 1.185 269 D HN 0.663 nan 8.370 nan 0.000 0.437 270 V N 1.053 120.907 119.914 -0.099 0.000 2.850 270 V HA 0.606 4.726 4.120 0.001 0.000 0.315 270 V C -0.657 175.356 176.094 -0.135 0.000 1.064 270 V CA -0.235 61.984 62.300 -0.134 0.000 0.979 270 V CB 1.856 33.539 31.823 -0.234 0.000 1.039 270 V HN 0.810 nan 8.190 nan 0.000 0.452 271 T N 4.238 118.732 114.554 -0.101 0.000 2.848 271 T HA 0.655 5.005 4.350 0.001 0.000 0.285 271 T C -1.409 173.227 174.700 -0.107 0.000 0.995 271 T CA -0.380 61.663 62.100 -0.095 0.000 0.970 271 T CB 1.239 70.092 68.868 -0.025 0.000 0.976 271 T HN 0.695 nan 8.240 nan 0.000 0.441 272 V N 6.574 126.407 119.914 -0.135 0.000 2.448 272 V HA 0.603 4.724 4.120 0.001 0.000 0.295 272 V C -0.171 175.910 176.094 -0.022 0.000 1.025 272 V CA -0.857 61.384 62.300 -0.098 0.000 0.859 272 V CB 1.613 33.325 31.823 -0.186 0.000 0.988 272 V HN 0.827 nan 8.190 nan 0.000 0.431 273 R N 3.519 124.033 120.500 0.024 0.000 2.562 273 R HA 0.586 4.926 4.340 0.001 0.000 0.298 273 R C 0.156 176.502 176.300 0.076 0.000 0.961 273 R CA -0.739 55.389 56.100 0.046 0.000 0.881 273 R CB 1.038 31.360 30.300 0.037 0.000 1.159 273 R HN 0.830 nan 8.270 nan 0.000 0.450 274 N N 0.513 119.259 118.700 0.077 0.000 2.926 274 N HA -0.218 4.523 4.740 0.001 0.000 0.249 274 N C -1.048 174.534 175.510 0.120 0.000 1.100 274 N CA 0.160 53.254 53.050 0.074 0.000 0.777 274 N CB -0.739 37.784 38.487 0.060 0.000 1.112 274 N HN 0.461 nan 8.380 nan 0.000 0.552 275 F N 3.392 123.355 119.950 0.021 0.000 2.509 275 F HA 0.181 4.709 4.527 0.001 0.000 0.350 275 F C 0.770 176.607 175.800 0.063 0.000 1.220 275 F CA 0.067 58.100 58.000 0.054 0.000 1.151 275 F CB 0.172 39.180 39.000 0.014 0.000 1.379 275 F HN 0.005 nan 8.300 nan 0.000 0.610 276 Q N 5.055 124.765 119.800 -0.149 0.000 2.205 276 Q HA 0.535 4.875 4.340 0.001 0.000 0.249 276 Q C -0.797 175.080 176.000 -0.205 0.000 0.948 276 Q CA -0.905 54.829 55.803 -0.116 0.000 0.895 276 Q CB 2.425 31.115 28.738 -0.079 0.000 1.249 276 Q HN 0.619 nan 8.270 nan 0.000 0.458 277 M N 3.021 122.518 119.600 -0.172 0.000 2.190 277 M HA 0.363 4.843 4.480 0.001 0.000 0.312 277 M C -2.340 173.697 176.300 -0.437 0.000 0.990 277 M CA -2.217 52.905 55.300 -0.297 0.000 0.927 277 M CB 2.013 34.592 32.600 -0.035 0.000 1.571 277 M HN 0.358 nan 8.290 nan 0.000 0.427 278 P HA 0.082 nan 4.420 nan 0.000 0.268 278 P C -0.696 176.366 177.300 -0.398 0.000 1.208 278 P CA -0.061 62.642 63.100 -0.662 0.000 0.777 278 P CB 0.558 31.540 31.700 -1.197 0.000 0.875 279 A N 2.412 125.130 122.820 -0.170 0.000 2.327 279 A HA 0.252 4.572 4.320 0.001 0.000 0.255 279 A C 0.191 177.762 177.584 -0.022 0.000 1.099 279 A CA 0.078 52.055 52.037 -0.101 0.000 0.801 279 A CB -0.051 18.976 19.000 0.044 0.000 1.062 279 A HN 0.675 nan 8.150 nan 0.000 0.496 280 Q N -0.829 118.911 119.800 -0.100 0.000 2.309 280 Q HA 0.545 4.885 4.340 0.001 0.000 0.273 280 Q C -2.300 173.740 176.000 0.068 0.000 1.040 280 Q CA -0.672 55.075 55.803 -0.093 0.000 0.834 280 Q CB 1.852 30.464 28.738 -0.210 0.000 1.345 280 Q HN 0.699 nan 8.270 nan 0.000 0.414 281 L N 2.235 123.535 121.223 0.128 0.000 2.362 281 L HA 0.727 5.067 4.340 0.001 0.000 0.275 281 L C -1.498 175.398 176.870 0.042 0.000 0.998 281 L CA 0.224 55.217 54.840 0.255 0.000 0.820 281 L CB 2.381 44.725 42.059 0.476 0.000 1.270 281 L HN 0.628 nan 8.230 nan 0.000 0.415 282 T N 4.678 119.280 114.554 0.080 0.000 2.928 282 T HA 0.674 5.024 4.350 0.001 0.000 0.296 282 T C -1.105 173.657 174.700 0.103 0.000 1.000 282 T CA -0.471 61.648 62.100 0.032 0.000 0.989 282 T CB 1.577 70.442 68.868 -0.006 0.000 1.005 282 T HN 0.609 nan 8.240 nan 0.000 0.442 283 V N 0.281 120.282 119.914 0.144 0.000 2.735 283 V HA 1.100 5.220 4.120 0.001 0.000 0.310 283 V C -0.082 176.109 176.094 0.162 0.000 1.061 283 V CA -0.571 61.827 62.300 0.164 0.000 0.913 283 V CB 1.562 33.506 31.823 0.201 0.000 1.005 283 V HN 1.117 nan 8.190 nan 0.000 0.428 284 G N 2.830 111.710 108.800 0.133 0.000 2.684 284 G HA2 0.809 4.770 3.960 0.001 0.000 0.290 284 G HA3 0.809 4.770 3.960 0.001 0.000 0.290 284 G C -1.679 173.292 174.900 0.119 0.000 1.425 284 G CA -0.841 44.334 45.100 0.124 0.000 0.822 284 G HN 0.961 nan 8.290 nan 0.000 0.482 285 I N -0.262 120.379 120.570 0.119 0.000 2.828 285 I HA 0.687 4.857 4.170 0.001 0.000 0.302 285 I C -0.270 175.921 176.117 0.123 0.000 1.101 285 I CA -0.816 60.554 61.300 0.117 0.000 1.031 285 I CB 2.628 40.699 38.000 0.117 0.000 1.231 285 I HN 0.359 nan 8.210 nan 0.000 0.427 286 S N 1.399 117.179 115.700 0.132 0.000 2.540 286 S HA 0.618 5.088 4.470 0.001 0.000 0.275 286 S C -1.443 173.236 174.600 0.132 0.000 1.123 286 S CA -0.677 57.620 58.200 0.163 0.000 0.907 286 S CB 1.742 65.096 63.200 0.256 0.000 1.081 286 S HN 0.732 nan 8.310 nan 0.000 0.476 287 H N 0.975 120.028 119.070 -0.030 0.000 2.954 287 H HA 0.478 5.034 4.556 0.001 0.000 0.361 287 H C -1.178 173.994 175.328 -0.259 0.000 1.122 287 H CA -0.326 55.594 56.048 -0.213 0.000 1.217 287 H CB 1.382 30.890 29.762 -0.423 0.000 1.776 287 H HN 0.544 nan 8.280 nan 0.000 0.533 288 Q N 4.403 123.698 119.800 -0.841 0.000 2.314 288 Q HA 0.226 4.566 4.340 0.001 0.000 0.259 288 Q C -0.551 175.099 176.000 -0.582 0.000 0.951 288 Q CA -0.593 54.940 55.803 -0.450 0.000 0.909 288 Q CB 0.601 29.190 28.738 -0.249 0.000 1.236 288 Q HN 0.721 nan 8.270 nan 0.000 0.444 289 F N 2.709 122.665 119.950 0.010 0.000 2.776 289 F HA 0.155 4.683 4.527 0.001 0.000 0.300 289 F C 0.047 175.894 175.800 0.077 0.000 1.116 289 F CA 0.075 58.150 58.000 0.126 0.000 1.375 289 F CB 0.194 39.301 39.000 0.178 0.000 1.109 289 F HN 0.657 nan 8.300 nan 0.000 0.585 290 N N -2.844 115.966 118.700 0.182 0.000 4.149 290 N HA -0.050 4.691 4.740 0.001 0.000 0.231 290 N C -0.824 174.749 175.510 0.105 0.000 1.279 290 N CA -0.302 52.826 53.050 0.129 0.000 0.757 290 N CB -0.262 38.320 38.487 0.158 0.000 1.534 290 N HN -0.140 nan 8.380 nan 0.000 0.414 291 D N -1.490 118.957 120.400 0.079 0.000 2.379 291 D HA -0.031 4.609 4.640 0.001 0.000 0.243 291 D C 0.584 176.933 176.300 0.082 0.000 1.088 291 D CA 1.018 55.054 54.000 0.059 0.000 0.925 291 D CB 0.092 40.911 40.800 0.032 0.000 0.888 291 D HN 0.579 nan 8.370 nan 0.000 0.529 292 Q N -1.209 118.681 119.800 0.151 0.000 2.527 292 Q HA 0.244 4.585 4.340 0.001 0.000 0.252 292 Q C -0.207 176.003 176.000 0.349 0.000 0.827 292 Q CA -0.309 55.613 55.803 0.199 0.000 0.979 292 Q CB 0.907 29.816 28.738 0.285 0.000 1.248 292 Q HN 0.237 nan 8.270 nan 0.000 0.578 293 L N 0.684 122.124 121.223 0.362 0.000 2.329 293 L HA 0.552 4.892 4.340 0.001 0.000 0.279 293 L C -1.200 175.890 176.870 0.365 0.000 1.014 293 L CA -0.040 55.032 54.840 0.387 0.000 0.814 293 L CB 2.212 44.465 42.059 0.323 0.000 1.257 293 L HN -0.144 nan 8.230 nan 0.000 0.424 294 S N 2.695 118.598 115.700 0.338 0.000 2.549 294 S HA 0.871 5.341 4.470 0.001 0.000 0.280 294 S C -1.377 173.382 174.600 0.266 0.000 1.109 294 S CA -0.588 57.792 58.200 0.300 0.000 0.905 294 S CB 2.162 65.552 63.200 0.318 0.000 1.081 294 S HN 0.426 nan 8.310 nan 0.000 0.477 295 V N 1.793 121.865 119.914 0.263 0.000 2.789 295 V HA 0.721 4.841 4.120 0.001 0.000 0.311 295 V C -0.494 175.669 176.094 0.114 0.000 1.073 295 V CA -0.589 61.832 62.300 0.202 0.000 0.921 295 V CB 2.234 34.280 31.823 0.371 0.000 1.009 295 V HN 0.874 nan 8.190 nan 0.000 0.426 296 S N 1.775 117.483 115.700 0.013 0.000 2.599 296 S HA 0.959 5.429 4.470 0.001 0.000 0.294 296 S C -0.511 174.091 174.600 0.003 0.000 1.094 296 S CA -0.451 57.747 58.200 -0.002 0.000 0.931 296 S CB 2.036 65.160 63.200 -0.127 0.000 1.093 296 S HN 1.286 nan 8.310 nan 0.000 0.488 297 A N 1.783 124.615 122.820 0.020 0.000 2.465 297 A HA 0.717 5.037 4.320 0.001 0.000 0.292 297 A C -1.989 175.600 177.584 0.007 0.000 1.041 297 A CA -0.727 51.298 52.037 -0.019 0.000 0.718 297 A CB 1.153 20.249 19.000 0.159 0.000 1.266 297 A HN 0.631 nan 8.150 nan 0.000 0.403 298 D N 0.060 120.398 120.400 -0.103 0.000 2.601 298 D HA 0.559 5.200 4.640 0.001 0.000 0.230 298 D C -1.472 174.892 176.300 0.106 0.000 1.106 298 D CA 0.160 54.170 54.000 0.018 0.000 0.873 298 D CB 1.699 42.482 40.800 -0.027 0.000 1.515 298 D HN 0.459 nan 8.370 nan 0.000 0.468 299 Y N 1.103 121.459 120.300 0.095 0.000 2.364 299 Y HA 0.495 5.045 4.550 0.001 0.000 0.340 299 Y C -1.136 174.807 175.900 0.072 0.000 0.975 299 Y CA -0.561 57.627 58.100 0.146 0.000 1.089 299 Y CB 1.397 39.961 38.460 0.173 0.000 1.192 299 Y HN 0.271 nan 8.280 nan 0.000 0.454 300 Q N 5.226 124.529 119.800 -0.828 0.000 2.375 300 Q HA 0.562 4.903 4.340 0.001 0.000 0.271 300 Q C -1.721 173.755 176.000 -0.873 0.000 1.074 300 Q CA -1.200 54.196 55.803 -0.679 0.000 0.808 300 Q CB 1.784 30.332 28.738 -0.318 0.000 1.327 300 Q HN 0.813 nan 8.270 nan 0.000 0.441 301 R N 2.272 122.369 120.500 -0.671 0.000 2.513 301 R HA 0.527 4.867 4.340 0.001 0.000 0.301 301 R C -1.951 173.872 176.300 -0.795 0.000 0.968 301 R CA -0.385 55.319 56.100 -0.660 0.000 0.872 301 R CB 1.814 31.768 30.300 -0.577 0.000 1.177 301 R HN 0.401 nan 8.270 nan 0.000 0.444 302 V N 6.712 126.245 119.914 -0.635 0.000 2.293 302 V HA 0.312 4.432 4.120 0.001 0.000 0.275 302 V C -0.410 175.361 176.094 -0.538 0.000 1.021 302 V CA -0.552 61.399 62.300 -0.581 0.000 0.815 302 V CB 0.655 32.254 31.823 -0.373 0.000 1.025 302 V HN 0.702 nan 8.190 nan 0.000 0.448 303 F N 3.326 123.169 119.950 -0.178 0.000 2.626 303 F HA 0.080 4.608 4.527 0.001 0.000 0.368 303 F C 1.040 176.772 175.800 -0.114 0.000 1.227 303 F CA 0.058 58.004 58.000 -0.090 0.000 1.302 303 F CB -0.482 38.489 39.000 -0.048 0.000 1.733 303 F HN 0.548 nan 8.300 nan 0.000 0.672 304 W N 0.104 121.400 121.300 -0.006 0.000 2.961 304 W HA -0.126 4.535 4.660 0.001 0.000 0.240 304 W C 2.418 178.988 176.519 0.085 0.000 1.305 304 W CA 0.686 57.992 57.345 -0.066 0.000 1.465 304 W CB -0.056 29.297 29.460 -0.179 0.000 1.135 304 W HN 0.389 nan 8.180 nan 0.000 0.688 305 S N -2.021 113.875 115.700 0.327 0.000 2.461 305 S HA -0.076 4.395 4.470 0.001 0.000 0.228 305 S C 1.559 176.282 174.600 0.205 0.000 1.005 305 S CA 1.128 59.486 58.200 0.262 0.000 0.942 305 S CB -0.380 62.952 63.200 0.220 0.000 0.776 305 S HN 0.020 nan 8.310 nan 0.000 0.514 306 S N 0.908 116.715 115.700 0.178 0.000 2.593 306 S HA 0.241 4.711 4.470 0.001 0.000 0.217 306 S C 0.445 175.106 174.600 0.102 0.000 0.966 306 S CA -0.025 58.238 58.200 0.106 0.000 0.914 306 S CB 0.142 63.377 63.200 0.057 0.000 0.776 306 S HN 0.399 nan 8.310 nan 0.000 0.523 307 V N 3.968 123.986 119.914 0.173 0.000 2.525 307 V HA 0.219 4.340 4.120 0.001 0.000 0.326 307 V C 0.213 176.445 176.094 0.231 0.000 1.477 307 V CA 0.040 62.453 62.300 0.188 0.000 1.579 307 V CB -0.824 31.152 31.823 0.254 0.000 1.489 307 V HN 0.566 nan 8.190 nan 0.000 0.541 308 M N 0.192 119.875 119.600 0.140 0.000 3.145 308 M HA 0.608 5.088 4.480 0.001 0.000 0.254 308 M C -0.387 175.952 176.300 0.065 0.000 1.264 308 M CA 0.126 55.484 55.300 0.098 0.000 1.293 308 M CB 0.282 32.925 32.600 0.072 0.000 1.170 308 M HN 0.010 nan 8.290 nan 0.000 0.572 309 K N 1.308 121.752 120.400 0.072 0.000 2.399 309 K HA 0.424 4.745 4.320 0.001 0.000 0.260 309 K C -1.427 175.205 176.600 0.053 0.000 1.049 309 K CA -0.495 55.823 56.287 0.052 0.000 0.890 309 K CB 2.058 34.586 32.500 0.046 0.000 1.430 309 K HN 0.675 nan 8.250 nan 0.000 0.459 310 D N 0.620 121.047 120.400 0.045 0.000 2.177 310 D HA 0.191 4.832 4.640 0.001 0.000 0.247 310 D C -0.568 175.768 176.300 0.060 0.000 1.063 310 D CA -0.302 53.725 54.000 0.045 0.000 0.867 310 D CB 1.398 42.218 40.800 0.035 0.000 1.168 310 D HN 0.286 nan 8.370 nan 0.000 0.445 311 M N 3.504 123.148 119.600 0.073 0.000 2.036 311 M HA 0.171 4.651 4.480 0.001 0.000 0.337 311 M C -1.205 175.142 176.300 0.079 0.000 1.012 311 M CA -0.722 54.634 55.300 0.093 0.000 0.962 311 M CB 0.553 33.233 32.600 0.132 0.000 1.423 311 M HN 0.380 nan 8.290 nan 0.000 0.405 312 N N 4.380 123.119 118.700 0.065 0.000 2.405 312 N HA 0.427 5.167 4.740 0.001 0.000 0.299 312 N C -1.428 174.112 175.510 0.050 0.000 1.075 312 N CA -0.643 52.441 53.050 0.057 0.000 0.884 312 N CB 1.907 40.423 38.487 0.049 0.000 1.194 312 N HN 0.369 nan 8.380 nan 0.000 0.491 313 V N 0.649 120.598 119.914 0.057 0.000 2.328 313 V HA 0.522 4.642 4.120 0.001 0.000 0.278 313 V C 0.984 177.119 176.094 0.068 0.000 1.021 313 V CA -0.817 61.511 62.300 0.046 0.000 0.838 313 V CB 0.712 32.585 31.823 0.083 0.000 0.999 313 V HN 0.846 nan 8.190 nan 0.000 0.447 314 G N 3.191 112.021 108.800 0.050 0.000 2.448 314 G HA2 0.581 4.541 3.960 0.001 0.000 0.285 314 G HA3 0.581 4.541 3.960 0.001 0.000 0.285 314 G C -1.259 173.740 174.900 0.165 0.000 1.176 314 G CA -0.217 44.943 45.100 0.100 0.000 0.852 314 G HN 0.438 nan 8.290 nan 0.000 0.530 315 F N 2.444 122.414 119.950 0.033 0.000 2.716 315 F HA 0.503 5.030 4.527 0.000 0.000 0.354 315 F C -0.564 175.256 175.800 0.035 0.000 1.168 315 F CA -1.392 56.632 58.000 0.041 0.000 1.045 315 F CB 1.383 40.414 39.000 0.052 0.000 1.311 315 F HN 0.281 nan 8.300 nan 0.000 0.477 316 V N 6.402 126.602 119.914 0.477 0.000 2.850 316 V HA 0.435 4.556 4.120 0.001 0.000 0.315 316 V C 0.160 176.439 176.094 0.308 0.000 1.064 316 V CA -0.232 62.213 62.300 0.242 0.000 0.979 316 V CB 2.039 33.950 31.823 0.147 0.000 1.039 316 V HN 0.766 nan 8.190 nan 0.000 0.452 317 Q N 0.415 120.300 119.800 0.142 0.000 2.586 317 Q HA 0.220 4.560 4.340 0.001 0.000 0.243 317 Q C 1.239 177.305 176.000 0.111 0.000 0.846 317 Q CA 0.527 56.421 55.803 0.152 0.000 0.959 317 Q CB 1.110 29.858 28.738 0.017 0.000 1.227 317 Q HN 0.757 nan 8.270 nan 0.000 0.611 318 S N -1.835 113.905 115.700 0.067 0.000 4.163 318 S HA 0.362 4.833 4.470 0.001 0.000 0.164 318 S C 0.798 175.425 174.600 0.045 0.000 0.896 318 S CA 0.431 58.664 58.200 0.056 0.000 1.125 318 S CB 0.490 63.714 63.200 0.040 0.000 1.698 318 S HN 0.299 nan 8.310 nan 0.000 0.817 319 G N 0.912 109.732 108.800 0.033 0.000 3.040 319 G HA2 0.278 4.238 3.960 0.001 0.000 0.214 319 G HA3 0.278 4.238 3.960 0.001 0.000 0.214 319 G C 0.276 175.189 174.900 0.022 0.000 1.093 319 G CA 0.754 45.870 45.100 0.028 0.000 0.931 319 G HN 0.634 nan 8.290 nan 0.000 0.632 320 S N 0.086 115.797 115.700 0.018 0.000 2.624 320 S HA 0.599 5.069 4.470 0.001 0.000 0.263 320 S C 0.735 175.340 174.600 0.008 0.000 1.287 320 S CA 0.508 58.713 58.200 0.008 0.000 0.990 320 S CB 1.619 64.818 63.200 -0.002 0.000 0.950 320 S HN 0.783 nan 8.310 nan 0.000 0.561 321 A N 1.458 124.277 122.820 -0.000 0.000 2.911 321 A HA 0.685 5.006 4.320 0.001 0.000 0.304 321 A C 0.522 178.095 177.584 -0.019 0.000 1.144 321 A CA -0.175 51.862 52.037 0.001 0.000 0.988 321 A CB -0.868 18.136 19.000 0.006 0.000 1.141 321 A HN 1.252 nan 8.150 nan 0.000 0.552 322 A N 1.356 124.148 122.820 -0.047 0.000 2.492 322 A HA 0.497 4.818 4.320 0.001 0.000 0.254 322 A C 0.142 177.659 177.584 -0.113 0.000 1.091 322 A CA -0.150 51.830 52.037 -0.095 0.000 0.768 322 A CB -0.036 18.874 19.000 -0.150 0.000 1.028 322 A HN 0.602 nan 8.150 nan 0.000 0.498 323 N N 0.589 119.239 118.700 -0.084 0.000 2.525 323 N HA 0.724 5.464 4.740 0.001 0.000 0.288 323 N C -1.207 174.273 175.510 -0.051 0.000 1.242 323 N CA -0.541 52.484 53.050 -0.041 0.000 0.905 323 N CB 1.768 40.258 38.487 0.004 0.000 1.258 323 N HN 0.560 nan 8.380 nan 0.000 0.551 324 L N 1.128 122.374 121.223 0.038 0.000 3.188 324 L HA 0.229 4.570 4.340 0.001 0.000 0.220 324 L C -1.902 175.048 176.870 0.133 0.000 1.002 324 L CA -0.380 54.506 54.840 0.077 0.000 1.228 324 L CB 0.228 42.339 42.059 0.088 0.000 1.540 324 L HN 0.351 nan 8.230 nan 0.000 0.655 325 D N 2.737 123.191 120.400 0.089 0.000 2.283 325 D HA 0.727 5.367 4.640 0.001 0.000 0.248 325 D C -0.747 175.598 176.300 0.076 0.000 1.072 325 D CA 0.161 54.212 54.000 0.085 0.000 0.929 325 D CB 2.348 43.185 40.800 0.062 0.000 1.182 325 D HN 0.406 nan 8.370 nan 0.000 0.433 326 L N 0.375 121.642 121.223 0.073 0.000 2.596 326 L HA 0.323 4.664 4.340 0.001 0.000 0.265 326 L C -1.282 175.621 176.870 0.056 0.000 0.962 326 L CA -0.257 54.620 54.840 0.063 0.000 0.891 326 L CB 1.729 43.831 42.059 0.072 0.000 1.248 326 L HN 0.138 nan 8.230 nan 0.000 0.410 327 S N 5.500 121.227 115.700 0.044 0.000 2.499 327 S HA 0.707 5.177 4.470 0.001 0.000 0.279 327 S C -0.397 174.225 174.600 0.036 0.000 1.219 327 S CA -0.399 57.826 58.200 0.041 0.000 1.062 327 S CB 0.670 63.890 63.200 0.032 0.000 0.978 327 S HN 0.568 nan 8.310 nan 0.000 0.489 328 L N 5.906 127.155 121.223 0.043 0.000 2.280 328 L HA 0.424 4.764 4.340 0.001 0.000 0.287 328 L C -2.042 174.840 176.870 0.020 0.000 1.023 328 L CA -2.170 52.691 54.840 0.036 0.000 0.819 328 L CB 1.299 43.394 42.059 0.060 0.000 1.212 328 L HN 0.379 nan 8.230 nan 0.000 0.420 329 P HA 0.042 nan 4.420 nan 0.000 0.271 329 P C -1.213 176.026 177.300 -0.102 0.000 1.216 329 P CA -0.209 62.864 63.100 -0.045 0.000 0.771 329 P CB 0.887 32.552 31.700 -0.059 0.000 0.864 330 Q N 2.505 122.242 119.800 -0.105 0.000 2.454 330 Q HA 0.319 4.659 4.340 0.001 0.000 0.255 330 Q C -0.674 175.124 176.000 -0.337 0.000 1.034 330 Q CA -0.330 55.336 55.803 -0.227 0.000 0.736 330 Q CB 0.876 29.701 28.738 0.145 0.000 1.210 330 Q HN 0.375 nan 8.270 nan 0.000 0.500 331 N N 2.699 121.002 118.700 -0.661 0.000 2.617 331 N HA 0.271 5.011 4.740 0.001 0.000 0.263 331 N C -1.827 173.379 175.510 -0.507 0.000 1.074 331 N CA -0.040 52.776 53.050 -0.389 0.000 0.841 331 N CB 0.618 38.980 38.487 -0.208 0.000 1.221 331 N HN 0.248 nan 8.380 nan 0.000 0.529 332 Y N 0.665 120.968 120.300 0.006 0.000 2.772 332 Y HA 0.629 5.179 4.550 0.001 0.000 0.324 332 Y C 0.583 176.505 175.900 0.037 0.000 1.169 332 Y CA -1.102 56.985 58.100 -0.021 0.000 1.198 332 Y CB 0.793 39.205 38.460 -0.081 0.000 1.402 332 Y HN 0.271 nan 8.280 nan 0.000 0.577 333 R N -0.008 120.630 120.500 0.231 0.000 2.725 333 R HA 0.383 4.724 4.340 0.001 0.000 0.277 333 R C -1.813 174.603 176.300 0.193 0.000 0.987 333 R CA -0.854 55.349 56.100 0.172 0.000 0.901 333 R CB 1.466 31.824 30.300 0.098 0.000 1.207 333 R HN 0.509 nan 8.270 nan 0.000 0.463 334 D N 1.942 122.448 120.400 0.177 0.000 2.506 334 D HA 0.130 4.771 4.640 0.001 0.000 0.234 334 D C 0.149 176.494 176.300 0.075 0.000 1.143 334 D CA 0.500 54.576 54.000 0.126 0.000 0.871 334 D CB 0.763 41.617 40.800 0.090 0.000 1.190 334 D HN 0.352 nan 8.370 nan 0.000 0.459 335 I N 1.232 121.829 120.570 0.045 0.000 2.377 335 I HA 0.141 4.311 4.170 0.001 0.000 0.293 335 I C 0.171 176.240 176.117 -0.081 0.000 0.987 335 I CA -0.439 60.866 61.300 0.009 0.000 1.185 335 I CB 1.471 39.506 38.000 0.060 0.000 1.341 335 I HN 0.049 nan 8.210 nan 0.000 0.455 336 S N 4.883 120.556 115.700 -0.045 0.000 2.454 336 S HA 0.591 5.061 4.470 0.001 0.000 0.306 336 S C -0.858 173.715 174.600 -0.044 0.000 1.100 336 S CA -0.548 57.623 58.200 -0.048 0.000 1.087 336 S CB 2.128 65.424 63.200 0.161 0.000 1.019 336 S HN 0.412 nan 8.310 nan 0.000 0.480 337 V N 4.946 124.796 119.914 -0.107 0.000 2.709 337 V HA 0.815 4.935 4.120 0.001 0.000 0.308 337 V C -1.653 174.479 176.094 0.063 0.000 1.062 337 V CA -0.828 61.429 62.300 -0.071 0.000 0.901 337 V CB 1.646 33.381 31.823 -0.147 0.000 1.003 337 V HN 0.787 nan 8.190 nan 0.000 0.425 338 F N 5.154 125.125 119.950 0.035 0.000 2.508 338 F HA 0.954 5.481 4.527 0.001 0.000 0.325 338 F C 0.152 176.006 175.800 0.088 0.000 1.090 338 F CA 0.041 58.122 58.000 0.136 0.000 0.945 338 F CB 2.065 41.203 39.000 0.231 0.000 1.156 338 F HN 0.806 nan 8.300 nan 0.000 0.463 339 G N 5.232 113.475 108.800 -0.927 0.000 2.612 339 G HA2 0.685 4.645 3.960 0.001 0.000 0.298 339 G HA3 0.685 4.645 3.960 0.001 0.000 0.298 339 G C -2.282 172.152 174.900 -0.777 0.000 1.336 339 G CA -0.859 43.868 45.100 -0.622 0.000 0.953 339 G HN 0.919 nan 8.290 nan 0.000 0.482 340 I N 0.293 120.676 120.570 -0.311 0.000 2.722 340 I HA 0.733 4.903 4.170 0.001 0.000 0.292 340 I C -0.164 175.942 176.117 -0.018 0.000 1.267 340 I CA -0.417 60.802 61.300 -0.136 0.000 1.036 340 I CB 2.146 40.167 38.000 0.036 0.000 1.281 340 I HN 0.918 nan 8.210 nan 0.000 0.423 341 G N 4.561 113.341 108.800 -0.035 0.000 2.684 341 G HA2 0.869 4.830 3.960 0.001 0.000 0.290 341 G HA3 0.869 4.830 3.960 0.001 0.000 0.290 341 G C -2.138 172.743 174.900 -0.031 0.000 1.425 341 G CA -0.315 44.765 45.100 -0.033 0.000 0.822 341 G HN 0.870 nan 8.290 nan 0.000 0.482 342 A N -0.241 122.574 122.820 -0.009 0.000 2.475 342 A HA 0.842 5.162 4.320 0.001 0.000 0.301 342 A C -0.942 176.674 177.584 0.053 0.000 1.059 342 A CA -0.580 51.479 52.037 0.035 0.000 0.710 342 A CB 2.067 21.118 19.000 0.085 0.000 1.288 342 A HN 0.758 nan 8.150 nan 0.000 0.408 343 E N 1.231 121.491 120.200 0.100 0.000 2.185 343 E HA 0.434 4.784 4.350 0.001 0.000 0.261 343 E C -1.989 174.801 176.600 0.316 0.000 0.879 343 E CA -0.372 56.133 56.400 0.174 0.000 0.756 343 E CB 1.122 30.919 29.700 0.161 0.000 1.152 343 E HN 0.662 nan 8.360 nan 0.000 0.416 344 Y N 4.490 124.913 120.300 0.206 0.000 2.369 344 Y HA 0.387 4.938 4.550 0.001 0.000 0.337 344 Y C -0.462 175.613 175.900 0.291 0.000 0.961 344 Y CA -1.155 57.092 58.100 0.246 0.000 1.186 344 Y CB 0.735 39.357 38.460 0.269 0.000 1.139 344 Y HN 0.492 nan 8.280 nan 0.000 0.494 345 R N 5.908 126.358 120.500 -0.083 0.000 2.609 345 R HA -0.008 4.333 4.340 0.001 0.000 0.271 345 R C 0.455 176.511 176.300 -0.408 0.000 1.403 345 R CA -0.019 55.999 56.100 -0.136 0.000 1.138 345 R CB -0.401 29.878 30.300 -0.036 0.000 1.142 345 R HN 0.783 nan 8.270 nan 0.000 0.559 346 Y N 2.979 123.003 120.300 -0.460 0.000 2.151 346 Y HA -0.296 4.254 4.550 0.001 0.000 0.284 346 Y C 0.425 176.273 175.900 -0.087 0.000 1.166 346 Y CA 1.774 59.671 58.100 -0.339 0.000 1.163 346 Y CB 0.129 38.729 38.460 0.233 0.000 0.974 346 Y HN 0.676 nan 8.280 nan 0.000 0.511 347 N N -4.080 114.606 118.700 -0.022 0.000 3.373 347 N HA 0.279 5.020 4.740 0.001 0.000 0.275 347 N C 0.581 176.109 175.510 0.030 0.000 1.489 347 N CA -0.307 52.709 53.050 -0.056 0.000 0.872 347 N CB 0.448 38.889 38.487 -0.078 0.000 1.555 347 N HN -0.047 nan 8.380 nan 0.000 0.500 348 A N 0.025 122.851 122.820 0.010 0.000 1.997 348 A HA -0.251 4.069 4.320 0.001 0.000 0.221 348 A C 1.538 179.091 177.584 -0.053 0.000 1.172 348 A CA 2.332 54.359 52.037 -0.015 0.000 0.645 348 A CB -0.776 18.214 19.000 -0.016 0.000 0.813 348 A HN 0.710 nan 8.150 nan 0.000 0.454 349 K N -4.031 116.353 120.400 -0.028 0.000 2.477 349 K HA 0.241 4.561 4.320 0.001 0.000 0.208 349 K C -0.745 175.669 176.600 -0.310 0.000 1.117 349 K CA -0.512 55.624 56.287 -0.251 0.000 1.039 349 K CB 0.281 32.526 32.500 -0.425 0.000 0.937 349 K HN 0.408 nan 8.250 nan 0.000 0.570 350 W N 1.691 123.021 121.300 0.050 0.000 2.600 350 W HA 0.408 5.068 4.660 0.001 0.000 0.325 350 W C -0.810 175.633 176.519 -0.127 0.000 1.034 350 W CA -0.524 56.820 57.345 -0.003 0.000 1.226 350 W CB 2.321 31.875 29.460 0.157 0.000 1.379 350 W HN -0.236 nan 8.180 nan 0.000 0.466 351 T N 3.903 118.412 114.554 -0.075 0.000 2.824 351 T HA 0.555 4.906 4.350 0.001 0.000 0.282 351 T C -1.164 173.387 174.700 -0.249 0.000 0.993 351 T CA -0.518 61.543 62.100 -0.066 0.000 0.967 351 T CB 0.701 69.572 68.868 0.005 0.000 0.960 351 T HN 0.006 nan 8.240 nan 0.000 0.441 352 F N 2.285 122.378 119.950 0.239 0.000 2.469 352 F HA 0.644 5.171 4.527 0.001 0.000 0.332 352 F C 0.857 176.777 175.800 0.199 0.000 1.103 352 F CA -1.031 57.105 58.000 0.226 0.000 0.979 352 F CB 1.639 40.779 39.000 0.235 0.000 1.137 352 F HN 0.159 nan 8.300 nan 0.000 0.463 353 R N 1.337 122.017 120.500 0.299 0.000 2.744 353 R HA 0.830 5.171 4.340 0.001 0.000 0.279 353 R C -0.680 175.707 176.300 0.144 0.000 0.977 353 R CA -1.263 54.945 56.100 0.180 0.000 0.906 353 R CB 2.411 32.768 30.300 0.094 0.000 1.197 353 R HN 0.871 nan 8.270 nan 0.000 0.463 354 G N -0.107 108.753 108.800 0.099 0.000 2.718 354 G HA2 0.701 4.661 3.960 0.001 0.000 0.295 354 G HA3 0.701 4.661 3.960 0.001 0.000 0.295 354 G C -1.239 173.695 174.900 0.057 0.000 1.421 354 G CA -0.489 44.657 45.100 0.076 0.000 0.902 354 G HN 0.753 nan 8.290 nan 0.000 0.501 355 G N -1.281 107.560 108.800 0.069 0.000 2.548 355 G HA2 0.698 4.658 3.960 0.001 0.000 0.301 355 G HA3 0.698 4.658 3.960 0.001 0.000 0.301 355 G C -2.194 172.816 174.900 0.184 0.000 1.349 355 G CA -0.636 44.519 45.100 0.091 0.000 0.792 355 G HN 1.287 nan 8.290 nan 0.000 0.481 356 F N 0.685 120.651 119.950 0.027 0.000 2.591 356 F HA 0.723 5.250 4.527 0.001 0.000 0.309 356 F C -1.070 174.794 175.800 0.107 0.000 1.098 356 F CA -0.848 57.196 58.000 0.073 0.000 0.937 356 F CB 2.347 41.393 39.000 0.077 0.000 1.250 356 F HN 0.682 nan 8.300 nan 0.000 0.447 357 H N 5.514 124.128 119.070 -0.761 0.000 2.689 357 H HA 0.329 4.886 4.556 0.001 0.000 0.346 357 H C -2.348 172.602 175.328 -0.629 0.000 1.037 357 H CA -0.470 55.269 56.048 -0.516 0.000 1.234 357 H CB 1.615 31.194 29.762 -0.305 0.000 1.572 357 H HN 0.796 nan 8.280 nan 0.000 0.524 358 Y N 3.881 123.685 120.300 -0.826 0.000 2.338 358 Y HA 0.589 5.139 4.550 0.001 0.000 0.333 358 Y C -1.502 174.157 175.900 -0.401 0.000 0.968 358 Y CA -0.409 57.394 58.100 -0.495 0.000 1.123 358 Y CB 1.317 39.814 38.460 0.061 0.000 1.165 358 Y HN 0.809 nan 8.280 nan 0.000 0.452 359 A N 6.132 128.505 122.820 -0.746 0.000 2.393 359 A HA 0.823 5.144 4.320 0.001 0.000 0.306 359 A C -1.268 176.021 177.584 -0.493 0.000 1.050 359 A CA -0.426 51.318 52.037 -0.488 0.000 0.724 359 A CB 1.611 20.413 19.000 -0.331 0.000 1.248 359 A HN 0.864 nan 8.150 nan 0.000 0.424 360 Q N 0.771 120.396 119.800 -0.292 0.000 2.694 360 Q HA 0.706 5.046 4.340 0.001 0.000 0.353 360 Q C -0.448 175.508 176.000 -0.072 0.000 0.704 360 Q CA -0.412 55.272 55.803 -0.199 0.000 0.917 360 Q CB 0.169 28.765 28.738 -0.236 0.000 1.208 360 Q HN 0.864 nan 8.270 nan 0.000 0.503 378 T N 2.019 116.520 114.554 -0.087 0.000 3.291 378 T HA 0.667 5.017 4.350 0.001 0.000 0.344 378 T C -1.609 173.082 174.700 -0.014 0.000 1.293 378 T CA -0.225 61.833 62.100 -0.070 0.000 1.108 378 T CB 1.869 70.811 68.868 0.124 0.000 1.231 378 T HN 0.806 nan 8.240 nan 0.000 0.474 379 S N 2.487 118.138 115.700 -0.081 0.000 2.543 379 S HA 0.714 5.184 4.470 0.001 0.000 0.271 379 S C -0.963 173.624 174.600 -0.021 0.000 1.148 379 S CA -1.055 57.136 58.200 -0.015 0.000 0.914 379 S CB 0.935 64.130 63.200 -0.009 0.000 1.096 379 S HN 0.617 nan 8.310 nan 0.000 0.471 380 L N 1.954 123.211 121.223 0.058 0.000 2.395 380 L HA 0.610 4.951 4.340 0.001 0.000 0.269 380 L C 0.238 177.127 176.870 0.033 0.000 1.133 380 L CA -0.161 54.741 54.840 0.105 0.000 0.812 380 L CB 1.482 43.607 42.059 0.110 0.000 1.125 380 L HN 0.782 nan 8.230 nan 0.000 0.452 381 T N 0.927 115.507 114.554 0.043 0.000 2.893 381 T HA 0.742 5.092 4.350 0.001 0.000 0.293 381 T C -0.339 174.368 174.700 0.011 0.000 1.027 381 T CA -0.544 61.552 62.100 -0.006 0.000 0.988 381 T CB 2.034 70.887 68.868 -0.025 0.000 1.043 381 T HN 0.835 nan 8.240 nan 0.000 0.461 382 G N 0.107 108.896 108.800 -0.019 0.000 2.698 382 G HA2 0.721 4.681 3.960 0.001 0.000 0.293 382 G HA3 0.721 4.681 3.960 0.001 0.000 0.293 382 G C -1.030 173.858 174.900 -0.021 0.000 1.437 382 G CA -0.294 44.816 45.100 0.017 0.000 0.852 382 G HN 0.956 nan 8.290 nan 0.000 0.499 383 G N -1.865 106.968 108.800 0.056 0.000 2.632 383 G HA2 0.699 4.660 3.960 0.001 0.000 0.292 383 G HA3 0.699 4.660 3.960 0.001 0.000 0.292 383 G C -1.918 173.075 174.900 0.155 0.000 1.465 383 G CA 0.009 45.133 45.100 0.042 0.000 0.824 383 G HN 1.739 nan 8.290 nan 0.000 0.509 384 V N 0.029 120.044 119.914 0.169 0.000 2.760 384 V HA 0.854 4.974 4.120 0.001 0.000 0.309 384 V C -0.741 175.422 176.094 0.116 0.000 1.077 384 V CA -0.462 61.911 62.300 0.121 0.000 0.910 384 V CB 2.086 34.057 31.823 0.246 0.000 1.008 384 V HN 0.992 nan 8.190 nan 0.000 0.424 385 S N 5.760 121.468 115.700 0.013 0.000 2.482 385 S HA 0.681 5.151 4.470 0.001 0.000 0.303 385 S C -1.580 172.969 174.600 -0.085 0.000 1.091 385 S CA -0.347 57.858 58.200 0.008 0.000 1.057 385 S CB 1.513 64.707 63.200 -0.011 0.000 1.031 385 S HN 0.831 nan 8.310 nan 0.000 0.485 386 Y N 2.103 122.224 120.300 -0.298 0.000 2.331 386 Y HA 0.599 5.149 4.550 0.001 0.000 0.334 386 Y C -0.464 175.210 175.900 -0.376 0.000 0.960 386 Y CA -1.170 56.554 58.100 -0.628 0.000 1.130 386 Y CB 0.902 38.836 38.460 -0.877 0.000 1.164 386 Y HN 0.737 nan 8.280 nan 0.000 0.458 387 A N 7.662 129.848 122.820 -1.056 0.000 2.415 387 A HA 0.345 4.666 4.320 0.001 0.000 0.309 387 A C 0.210 177.232 177.584 -0.936 0.000 1.356 387 A CA -0.416 51.187 52.037 -0.724 0.000 0.998 387 A CB -0.836 17.886 19.000 -0.462 0.000 1.145 387 A HN 0.879 nan 8.150 nan 0.000 0.545 388 I N 2.916 123.161 120.570 -0.542 0.000 3.496 388 I HA 0.199 4.369 4.170 0.001 0.000 0.301 388 I C 1.254 177.263 176.117 -0.181 0.000 1.217 388 I CA 1.018 62.156 61.300 -0.269 0.000 1.258 388 I CB -1.362 36.623 38.000 -0.025 0.000 1.047 388 I HN 0.893 nan 8.210 nan 0.000 0.502 389 G N 1.946 110.594 108.800 -0.253 0.000 2.619 389 G HA2 -0.151 3.810 3.960 0.001 0.000 0.686 389 G HA3 -0.151 3.810 3.960 0.001 0.000 0.686 389 G C -0.303 174.514 174.900 -0.139 0.000 1.256 389 G CA -0.837 44.172 45.100 -0.151 0.000 0.826 389 G HN 0.480 nan 8.290 nan 0.000 0.619 390 K N 0.031 120.370 120.400 -0.101 0.000 2.397 390 K HA 0.362 4.682 4.320 0.001 0.000 0.265 390 K C 1.042 177.588 176.600 -0.089 0.000 0.982 390 K CA 0.520 56.756 56.287 -0.084 0.000 0.931 390 K CB 0.190 32.664 32.500 -0.043 0.000 0.943 390 K HN 1.049 nan 8.250 nan 0.000 0.501 391 N N -0.493 118.149 118.700 -0.097 0.000 2.900 391 N HA -0.231 4.510 4.740 0.001 0.000 0.240 391 N C -1.377 174.035 175.510 -0.163 0.000 0.953 391 N CA 1.568 54.531 53.050 -0.145 0.000 0.950 391 N CB -0.766 37.623 38.487 -0.163 0.000 1.102 391 N HN 0.740 nan 8.380 nan 0.000 0.593 392 D N -0.123 120.212 120.400 -0.108 0.000 2.863 392 D HA 0.587 5.227 4.640 0.001 0.000 0.245 392 D C -1.212 175.082 176.300 -0.010 0.000 1.211 392 D CA -0.308 53.670 54.000 -0.036 0.000 0.888 392 D CB 2.393 43.215 40.800 0.038 0.000 1.483 392 D HN -0.079 nan 8.370 nan 0.000 0.533 393 V N 2.710 122.668 119.914 0.072 0.000 2.752 393 V HA 0.412 4.532 4.120 0.001 0.000 0.302 393 V C -0.490 175.716 176.094 0.187 0.000 1.133 393 V CA -0.893 61.432 62.300 0.042 0.000 0.919 393 V CB 1.568 33.374 31.823 -0.028 0.000 1.026 393 V HN 0.497 nan 8.190 nan 0.000 0.429 394 I N 0.670 121.322 120.570 0.137 0.000 2.392 394 I HA 0.794 4.964 4.170 0.001 0.000 0.295 394 I C -0.729 175.469 176.117 0.135 0.000 0.985 394 I CA -0.138 61.262 61.300 0.167 0.000 1.221 394 I CB 1.576 39.630 38.000 0.090 0.000 1.366 394 I HN 0.472 nan 8.210 nan 0.000 0.467 395 D N 5.093 125.594 120.400 0.169 0.000 2.780 395 D HA 0.463 5.103 4.640 0.001 0.000 0.242 395 D C -1.914 174.537 176.300 0.252 0.000 1.135 395 D CA -0.322 53.779 54.000 0.169 0.000 0.859 395 D CB 2.506 43.379 40.800 0.122 0.000 1.530 395 D HN 0.447 nan 8.370 nan 0.000 0.493 396 F N 2.571 122.569 119.950 0.080 0.000 2.518 396 F HA 0.725 5.252 4.527 0.001 0.000 0.323 396 F C -1.326 174.518 175.800 0.074 0.000 1.129 396 F CA -0.560 57.487 58.000 0.078 0.000 0.920 396 F CB 1.499 40.550 39.000 0.086 0.000 1.160 396 F HN 0.378 nan 8.300 nan 0.000 0.440 397 A N 6.419 128.858 122.820 -0.634 0.000 2.515 397 A HA 0.886 5.206 4.320 0.001 0.000 0.296 397 A C -2.232 174.935 177.584 -0.695 0.000 1.094 397 A CA -0.819 50.904 52.037 -0.524 0.000 0.718 397 A CB 1.859 20.729 19.000 -0.217 0.000 1.307 397 A HN 1.049 nan 8.150 nan 0.000 0.408 398 L N 0.627 121.588 121.223 -0.437 0.000 2.513 398 L HA 0.734 5.075 4.340 0.001 0.000 0.261 398 L C -0.950 175.817 176.870 -0.172 0.000 0.945 398 L CA -0.231 54.419 54.840 -0.317 0.000 0.848 398 L CB 2.168 44.044 42.059 -0.306 0.000 1.334 398 L HN 0.738 nan 8.230 nan 0.000 0.407 399 S N 3.107 118.721 115.700 -0.144 0.000 2.519 399 S HA 0.755 5.225 4.470 0.001 0.000 0.309 399 S C -1.130 173.424 174.600 -0.076 0.000 1.100 399 S CA -0.459 57.671 58.200 -0.117 0.000 1.059 399 S CB 1.435 64.533 63.200 -0.169 0.000 1.008 399 S HN 0.398 nan 8.310 nan 0.000 0.478 400 V N 4.426 124.315 119.914 -0.041 0.000 2.384 400 V HA 0.716 4.836 4.120 0.001 0.000 0.287 400 V C 0.602 176.695 176.094 -0.003 0.000 1.020 400 V CA -0.875 61.417 62.300 -0.013 0.000 0.850 400 V CB 0.903 32.731 31.823 0.008 0.000 0.987 400 V HN 1.027 nan 8.190 nan 0.000 0.436 401 A N 5.841 128.661 122.820 -0.000 0.000 2.351 401 A HA 0.697 5.017 4.320 0.001 0.000 0.257 401 A C -0.162 177.415 177.584 -0.011 0.000 1.087 401 A CA -0.388 51.652 52.037 0.005 0.000 0.798 401 A CB 0.346 19.365 19.000 0.032 0.000 1.033 401 A HN 0.680 nan 8.150 nan 0.000 0.488 402 L N 1.152 122.371 121.223 -0.005 0.000 2.421 402 L HA 0.318 4.659 4.340 0.001 0.000 0.263 402 L C 0.991 177.815 176.870 -0.077 0.000 1.122 402 L CA -0.032 54.806 54.840 -0.003 0.000 0.804 402 L CB 0.508 42.599 42.059 0.054 0.000 1.150 402 L HN 0.794 nan 8.230 nan 0.000 0.457 403 R N 1.640 122.099 120.500 -0.069 0.000 2.442 403 R HA 0.194 4.534 4.340 0.001 0.000 0.291 403 R C -0.481 175.757 176.300 -0.104 0.000 1.069 403 R CA -0.108 55.923 56.100 -0.116 0.000 1.022 403 R CB 0.631 30.893 30.300 -0.063 0.000 0.976 403 R HN 0.447 nan 8.270 nan 0.000 0.443 404 K N 1.409 121.709 120.400 -0.166 0.000 2.270 404 K HA 0.346 4.667 4.320 0.001 0.000 0.255 404 K C -0.264 176.312 176.600 -0.040 0.000 0.936 404 K CA -0.466 55.770 56.287 -0.086 0.000 0.809 404 K CB 2.387 34.839 32.500 -0.079 0.000 1.131 404 K HN 0.423 nan 8.250 nan 0.000 0.427 420 V N 2.258 122.222 119.914 0.083 0.000 2.447 420 V HA 0.719 4.839 4.120 0.001 0.000 0.292 420 V C -0.577 175.572 176.094 0.092 0.000 1.021 420 V CA -0.459 61.900 62.300 0.098 0.000 0.850 420 V CB 1.106 32.988 31.823 0.098 0.000 1.005 420 V HN 1.034 nan 8.190 nan 0.000 0.426 421 T N 1.052 115.662 114.554 0.093 0.000 2.881 421 T HA 0.813 5.164 4.350 0.001 0.000 0.290 421 T C -0.883 173.878 174.700 0.101 0.000 1.000 421 T CA -0.673 61.465 62.100 0.063 0.000 0.978 421 T CB 1.704 70.590 68.868 0.030 0.000 0.997 421 T HN 1.029 nan 8.240 nan 0.000 0.443 422 H N 0.106 119.187 119.070 0.018 0.000 2.768 422 H HA 0.819 5.375 4.556 0.001 0.000 0.371 422 H C -1.113 174.217 175.328 0.004 0.000 1.151 422 H CA -0.807 55.245 56.048 0.008 0.000 1.165 422 H CB 1.690 31.455 29.762 0.006 0.000 1.722 422 H HN 0.562 nan 8.280 nan 0.000 0.543 423 S N 1.633 117.387 115.700 0.090 0.000 2.638 423 S HA 0.506 4.977 4.470 0.001 0.000 0.298 423 S C -0.921 173.786 174.600 0.179 0.000 1.111 423 S CA -0.815 57.408 58.200 0.039 0.000 1.027 423 S CB 1.589 64.804 63.200 0.026 0.000 1.064 423 S HN 0.767 nan 8.310 nan 0.000 0.525 424 Q N 0.821 120.683 119.800 0.105 0.000 2.327 424 Q HA 0.611 4.951 4.340 0.001 0.000 0.265 424 Q C -2.366 173.650 176.000 0.027 0.000 0.993 424 Q CA -0.440 55.421 55.803 0.097 0.000 0.885 424 Q CB 1.490 30.331 28.738 0.172 0.000 1.379 424 Q HN 0.436 nan 8.270 nan 0.000 0.408 425 V N 4.375 124.289 119.914 -0.000 0.000 2.569 425 V HA 0.538 4.659 4.120 0.001 0.000 0.301 425 V C -0.953 175.108 176.094 -0.055 0.000 1.044 425 V CA -0.784 61.502 62.300 -0.023 0.000 0.874 425 V CB 2.201 34.021 31.823 -0.006 0.000 1.002 425 V HN 0.851 nan 8.190 nan 0.000 0.424 426 N N 3.698 122.348 118.700 -0.084 0.000 2.621 426 N HA 0.598 5.338 4.740 0.001 0.000 0.237 426 N C -0.276 175.156 175.510 -0.130 0.000 0.997 426 N CA -0.056 52.925 53.050 -0.115 0.000 0.918 426 N CB 2.176 40.575 38.487 -0.147 0.000 1.122 426 N HN 0.811 nan 8.380 nan 0.000 0.510 427 A N 2.050 124.808 122.820 -0.103 0.000 2.303 427 A HA 0.745 5.065 4.320 0.001 0.000 0.317 427 A C -0.201 177.344 177.584 -0.066 0.000 1.149 427 A CA -0.394 51.586 52.037 -0.096 0.000 0.822 427 A CB 0.966 20.009 19.000 0.072 0.000 1.131 427 A HN 0.322 nan 8.150 nan 0.000 0.493 428 V N 2.436 122.300 119.914 -0.085 0.000 2.777 428 V HA 0.492 4.612 4.120 0.001 0.000 0.306 428 V C -0.800 175.377 176.094 0.137 0.000 1.112 428 V CA -0.234 62.076 62.300 0.018 0.000 0.917 428 V CB 1.678 33.486 31.823 -0.024 0.000 1.018 428 V HN 0.875 nan 8.190 nan 0.000 0.426 429 I N 3.256 123.961 120.570 0.225 0.000 2.533 429 I HA 0.903 5.074 4.170 0.001 0.000 0.290 429 I C -0.363 175.879 176.117 0.209 0.000 1.056 429 I CA -0.369 61.105 61.300 0.290 0.000 1.057 429 I CB 1.718 39.913 38.000 0.326 0.000 1.240 429 I HN 0.854 nan 8.210 nan 0.000 0.423 430 A N 6.594 129.537 122.820 0.205 0.000 2.475 430 A HA 0.563 4.883 4.320 0.001 0.000 0.301 430 A C -2.190 175.549 177.584 0.257 0.000 1.059 430 A CA -0.458 51.699 52.037 0.200 0.000 0.710 430 A CB 1.380 20.479 19.000 0.165 0.000 1.288 430 A HN 0.763 nan 8.150 nan 0.000 0.408 431 Y N 1.423 121.776 120.300 0.089 0.000 2.341 431 Y HA 0.574 5.125 4.550 0.001 0.000 0.338 431 Y C -0.493 175.458 175.900 0.086 0.000 0.965 431 Y CA -0.637 57.508 58.100 0.075 0.000 1.108 431 Y CB 1.332 39.834 38.460 0.070 0.000 1.180 431 Y HN 0.712 nan 8.280 nan 0.000 0.458 432 Q N 7.037 126.755 119.800 -0.137 0.000 2.305 432 Q HA 0.354 4.695 4.340 0.001 0.000 0.271 432 Q C -1.713 174.106 176.000 -0.301 0.000 1.046 432 Q CA -1.219 54.469 55.803 -0.190 0.000 0.798 432 Q CB 2.992 31.721 28.738 -0.017 0.000 1.286 432 Q HN 0.634 nan 8.270 nan 0.000 0.435 433 K N 1.083 121.326 120.400 -0.261 0.000 2.378 433 K HA 0.710 5.030 4.320 0.001 0.000 0.252 433 K C -0.896 175.623 176.600 -0.135 0.000 0.931 433 K CA -0.942 55.176 56.287 -0.282 0.000 0.794 433 K CB 2.431 34.670 32.500 -0.435 0.000 1.181 433 K HN 0.680 nan 8.250 nan 0.000 0.425 434 R N 0.916 121.263 120.500 -0.254 0.000 2.732 434 R HA 0.612 4.952 4.340 0.001 0.000 0.278 434 R C -1.401 174.674 176.300 -0.376 0.000 0.976 434 R CA -0.623 55.311 56.100 -0.277 0.000 0.963 434 R CB 0.837 30.891 30.300 -0.410 0.000 1.150 434 R HN 0.415 nan 8.270 nan 0.000 0.478 435 F N 1.501 121.403 119.950 -0.081 0.000 2.493 435 F HA 0.526 5.054 4.527 0.001 0.000 0.329 435 F C 0.110 175.971 175.800 0.101 0.000 1.126 435 F CA -0.162 57.872 58.000 0.058 0.000 0.937 435 F CB 1.714 40.783 39.000 0.115 0.000 1.146 435 F HN 0.930 nan 8.300 nan 0.000 0.442 436 H N 0.000 119.121 119.070 0.085 0.000 2.539 436 H HA 0.000 4.556 4.556 0.001 0.000 0.296 436 H CA 0.000 56.063 56.048 0.026 0.000 1.023 436 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 436 H HN 0.000 nan 8.280 nan 0.000 0.496