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 2rf8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATGLALETK DGLHLFGRNM DIEYSFNQSI IFIPRNFKCV NKSNKKELTT DATA SEQUENCE KYAVLGMGTI FDDYPTFADG MNEKGLGCAG LNFPVYVSYS KEDIEGKTNI DATA SEQUENCE PVYNFLLWVL ANFSSVEEVK EALKNANIVD IPISENIPNT TLHWMISDIT DATA SEQUENCE GKSIVVEQTK EKLNVFDNNI GVLTNSPTFD WHVANLNQYV GLRYNQVPEF DATA SEQUENCE KLGDQSLTAL GQGTGLVGLP GDFTPASRFI RVAFLRDAMI KNDKDSIDLI DATA SEQUENCE EFFHILNNVA MVRGSTRTVE EKSDLTQYTS CMCLEKGIYY YNTYENNQIN DATA SEQUENCE AIDMNKENLD GNEIKTYKYN KTLSINHVN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 A N 0.582 123.437 122.820 0.058 0.000 2.402 2 A HA 0.892 5.212 4.320 0.001 0.000 0.295 2 A C -1.464 176.135 177.584 0.026 0.000 1.001 2 A CA -0.680 51.366 52.037 0.014 0.000 0.592 2 A CB 1.186 20.186 19.000 -0.000 0.000 1.404 2 A HN 0.960 nan 8.150 nan 0.000 0.493 3 T N 0.465 115.009 114.554 -0.017 0.000 3.109 3 T HA 0.641 4.991 4.350 0.001 0.000 0.311 3 T C -0.047 174.604 174.700 -0.083 0.000 1.011 3 T CA 0.125 62.203 62.100 -0.037 0.000 1.026 3 T CB 1.639 70.476 68.868 -0.052 0.000 1.047 3 T HN 1.682 nan 8.240 nan 0.000 0.448 4 G N 1.719 110.475 108.800 -0.072 0.000 2.367 4 G HA2 0.691 4.652 3.960 0.001 0.000 0.314 4 G HA3 0.691 4.652 3.960 0.001 0.000 0.314 4 G C -1.407 173.434 174.900 -0.099 0.000 1.130 4 G CA -0.498 44.552 45.100 -0.085 0.000 0.864 4 G HN 0.626 nan 8.290 nan 0.000 0.486 5 L N 1.539 122.697 121.223 -0.108 0.000 2.464 5 L HA 0.836 5.176 4.340 0.001 0.000 0.266 5 L C -0.342 176.646 176.870 0.196 0.000 0.965 5 L CA -0.693 54.081 54.840 -0.110 0.000 0.833 5 L CB 2.018 43.756 42.059 -0.534 0.000 1.296 5 L HN 0.804 nan 8.230 nan 0.000 0.405 6 A N 4.506 127.462 122.820 0.227 0.000 2.355 6 A HA 0.905 5.226 4.320 0.001 0.000 0.317 6 A C -1.798 175.922 177.584 0.225 0.000 1.094 6 A CA -0.454 51.790 52.037 0.346 0.000 0.764 6 A CB 1.459 20.646 19.000 0.310 0.000 1.230 6 A HN 0.715 nan 8.150 nan 0.000 0.448 7 L N 0.584 121.968 121.223 0.268 0.000 2.505 7 L HA 0.514 4.854 4.340 0.001 0.000 0.259 7 L C -0.662 176.290 176.870 0.137 0.000 0.952 7 L CA -0.048 54.901 54.840 0.182 0.000 0.840 7 L CB 2.286 44.473 42.059 0.214 0.000 1.358 7 L HN 0.827 nan 8.230 nan 0.000 0.409 8 E N 1.560 121.795 120.200 0.058 0.000 2.129 8 E HA 0.472 4.823 4.350 0.001 0.000 0.268 8 E C -0.724 175.836 176.600 -0.067 0.000 0.900 8 E CA -0.502 55.858 56.400 -0.068 0.000 0.755 8 E CB 1.158 30.806 29.700 -0.087 0.000 1.117 8 E HN 0.723 nan 8.360 nan 0.000 0.410 9 T N 1.228 115.725 114.554 -0.094 0.000 2.766 9 T HA 0.080 4.430 4.350 0.001 0.000 0.295 9 T C 1.265 175.928 174.700 -0.061 0.000 1.024 9 T CA -0.264 61.802 62.100 -0.056 0.000 1.018 9 T CB 1.040 69.878 68.868 -0.050 0.000 1.002 9 T HN 0.602 nan 8.240 nan 0.000 0.532 10 K N 0.409 120.786 120.400 -0.038 0.000 2.152 10 K HA -0.157 4.164 4.320 0.001 0.000 0.206 10 K C 0.895 177.474 176.600 -0.036 0.000 1.048 10 K CA 1.659 57.927 56.287 -0.032 0.000 0.933 10 K CB -0.321 32.166 32.500 -0.022 0.000 0.721 10 K HN 0.476 nan 8.250 nan 0.000 0.447 11 D N 0.385 120.761 120.400 -0.040 0.000 2.349 11 D HA 0.055 4.695 4.640 0.001 0.000 0.224 11 D C 0.829 177.096 176.300 -0.054 0.000 1.029 11 D CA 0.987 54.965 54.000 -0.036 0.000 0.879 11 D CB 0.505 41.290 40.800 -0.026 0.000 0.906 11 D HN 0.551 nan 8.370 nan 0.000 0.528 12 G N 0.885 109.629 108.800 -0.094 0.000 2.149 12 G HA2 -0.271 3.689 3.960 0.001 0.000 0.235 12 G HA3 -0.271 3.689 3.960 0.001 0.000 0.235 12 G C 0.090 174.843 174.900 -0.246 0.000 1.018 12 G CA -0.154 44.853 45.100 -0.156 0.000 0.728 12 G HN 0.307 nan 8.290 nan 0.000 0.508 13 L N -0.202 120.895 121.223 -0.209 0.000 2.357 13 L HA 0.622 4.962 4.340 0.001 0.000 0.273 13 L C 0.477 177.182 176.870 -0.274 0.000 1.080 13 L CA -1.131 53.612 54.840 -0.162 0.000 0.803 13 L CB 1.056 43.090 42.059 -0.041 0.000 1.174 13 L HN 0.214 nan 8.230 nan 0.000 0.443 14 H N 2.640 121.732 119.070 0.035 0.000 2.541 14 H HA 0.481 5.037 4.556 0.001 0.000 0.316 14 H C -0.764 174.603 175.328 0.065 0.000 1.043 14 H CA -0.369 55.710 56.048 0.051 0.000 1.232 14 H CB 0.999 30.785 29.762 0.040 0.000 1.406 14 H HN 0.310 nan 8.280 nan 0.000 0.469 15 L N 4.096 125.417 121.223 0.163 0.000 2.295 15 L HA 0.388 4.729 4.340 0.001 0.000 0.285 15 L C -0.904 176.103 176.870 0.227 0.000 1.035 15 L CA -0.672 54.209 54.840 0.068 0.000 0.806 15 L CB 0.833 42.843 42.059 -0.082 0.000 1.214 15 L HN 0.499 nan 8.230 nan 0.000 0.426 16 F N 2.501 122.431 119.950 -0.032 0.000 2.573 16 F HA 0.797 5.324 4.527 0.001 0.000 0.316 16 F C -0.127 175.688 175.800 0.025 0.000 1.148 16 F CA -0.293 57.759 58.000 0.087 0.000 0.940 16 F CB 1.751 40.803 39.000 0.086 0.000 1.214 16 F HN 0.457 nan 8.300 nan 0.000 0.448 17 G N 4.273 112.785 108.800 -0.479 0.000 2.664 17 G HA2 0.712 4.672 3.960 0.001 0.000 0.303 17 G HA3 0.712 4.672 3.960 0.001 0.000 0.303 17 G C -1.902 172.846 174.900 -0.254 0.000 1.243 17 G CA -0.777 44.103 45.100 -0.366 0.000 0.826 17 G HN 0.904 nan 8.290 nan 0.000 0.498 18 R N -1.447 119.021 120.500 -0.053 0.000 2.728 18 R HA 0.545 4.886 4.340 0.001 0.000 0.274 18 R C -1.786 174.486 176.300 -0.048 0.000 1.032 18 R CA -0.942 55.111 56.100 -0.078 0.000 0.866 18 R CB 0.171 30.416 30.300 -0.092 0.000 1.263 18 R HN 0.396 nan 8.270 nan 0.000 0.475 19 N N 0.413 119.061 118.700 -0.087 0.000 2.498 19 N HA 0.453 5.193 4.740 0.001 0.000 0.287 19 N C -1.147 174.255 175.510 -0.180 0.000 1.097 19 N CA -0.640 52.348 53.050 -0.104 0.000 0.973 19 N CB 1.375 39.829 38.487 -0.055 0.000 1.153 19 N HN 0.685 nan 8.380 nan 0.000 0.472 20 M N 1.828 121.234 119.600 -0.323 0.000 2.072 20 M HA 0.331 4.811 4.480 0.001 0.000 0.331 20 M C -1.532 174.665 176.300 -0.171 0.000 1.004 20 M CA -0.409 54.690 55.300 -0.335 0.000 0.952 20 M CB 0.696 32.857 32.600 -0.730 0.000 1.511 20 M HN 0.257 nan 8.290 nan 0.000 0.422 21 D N 7.928 128.267 120.400 -0.100 0.000 2.514 21 D HA 0.355 4.995 4.640 0.001 0.000 0.267 21 D C -0.485 175.768 176.300 -0.078 0.000 1.165 21 D CA 0.085 54.047 54.000 -0.064 0.000 0.958 21 D CB -0.114 40.673 40.800 -0.023 0.000 0.992 21 D HN 0.723 nan 8.370 nan 0.000 0.506 22 I N -1.953 118.544 120.570 -0.121 0.000 2.797 22 I HA 0.414 4.584 4.170 0.001 0.000 0.307 22 I C 0.999 177.021 176.117 -0.158 0.000 1.033 22 I CA -0.925 60.259 61.300 -0.194 0.000 1.071 22 I CB 2.225 39.948 38.000 -0.461 0.000 1.255 22 I HN -0.198 nan 8.210 nan 0.000 0.445 23 E N 3.062 123.228 120.200 -0.056 0.000 2.403 23 E HA 0.079 4.429 4.350 0.001 0.000 0.188 23 E C -0.863 175.834 176.600 0.161 0.000 1.056 23 E CA -0.007 56.424 56.400 0.050 0.000 0.892 23 E CB -0.234 29.527 29.700 0.103 0.000 1.049 23 E HN 0.807 nan 8.360 nan 0.000 0.465 24 Y N -2.136 118.189 120.300 0.042 0.000 2.967 24 Y HA 0.647 5.197 4.550 0.001 0.000 0.311 24 Y C -0.821 175.137 175.900 0.097 0.000 1.555 24 Y CA -1.531 56.604 58.100 0.058 0.000 1.084 24 Y CB 0.716 39.212 38.460 0.060 0.000 1.508 24 Y HN -0.126 nan 8.280 nan 0.000 0.457 25 S N 0.516 116.404 115.700 0.313 0.000 2.454 25 S HA 0.524 4.994 4.470 0.001 0.000 0.306 25 S C -0.790 174.014 174.600 0.340 0.000 1.100 25 S CA -0.762 57.530 58.200 0.152 0.000 1.087 25 S CB -0.014 63.220 63.200 0.057 0.000 1.019 25 S HN 0.797 nan 8.310 nan 0.000 0.480 26 F N 3.049 123.048 119.950 0.081 0.000 2.837 26 F HA 0.539 5.066 4.527 0.001 0.000 0.298 26 F C 0.502 176.327 175.800 0.042 0.000 1.161 26 F CA -0.999 57.083 58.000 0.136 0.000 1.353 26 F CB -0.796 38.302 39.000 0.163 0.000 0.951 26 F HN 0.678 nan 8.300 nan 0.000 0.508 27 N N 2.529 121.128 118.700 -0.169 0.000 2.714 27 N HA -0.202 4.539 4.740 0.001 0.000 0.252 27 N C -0.426 174.897 175.510 -0.312 0.000 1.014 27 N CA 0.961 53.906 53.050 -0.175 0.000 0.735 27 N CB -0.381 38.098 38.487 -0.013 0.000 0.924 27 N HN 0.767 nan 8.380 nan 0.000 0.540 28 Q N 0.006 119.408 119.800 -0.663 0.000 2.260 28 Q HA 0.597 4.938 4.340 0.001 0.000 0.242 28 Q C -0.018 175.752 176.000 -0.383 0.000 0.932 28 Q CA -0.180 55.223 55.803 -0.668 0.000 0.891 28 Q CB 1.947 29.967 28.738 -1.196 0.000 1.222 28 Q HN 0.313 nan 8.270 nan 0.000 0.453 29 S N 0.443 116.003 115.700 -0.232 0.000 2.638 29 S HA 0.609 5.080 4.470 0.001 0.000 0.274 29 S C -0.597 173.935 174.600 -0.115 0.000 1.157 29 S CA -0.933 57.207 58.200 -0.101 0.000 0.826 29 S CB 0.590 63.756 63.200 -0.057 0.000 1.139 29 S HN 0.482 nan 8.310 nan 0.000 0.474 30 I N 2.200 122.736 120.570 -0.056 0.000 2.379 30 I HA 0.291 4.461 4.170 0.001 0.000 0.290 30 I C -0.328 175.839 176.117 0.084 0.000 1.063 30 I CA -0.264 60.992 61.300 -0.073 0.000 1.351 30 I CB 0.309 38.229 38.000 -0.133 0.000 1.410 30 I HN 0.495 nan 8.210 nan 0.000 0.505 31 I N 6.556 127.158 120.570 0.054 0.000 2.392 31 I HA 0.340 4.510 4.170 0.001 0.000 0.295 31 I C -0.456 175.826 176.117 0.274 0.000 0.985 31 I CA -0.633 60.716 61.300 0.083 0.000 1.221 31 I CB 1.048 38.962 38.000 -0.143 0.000 1.366 31 I HN 0.366 nan 8.210 nan 0.000 0.467 32 F N 7.038 127.015 119.950 0.046 0.000 2.493 32 F HA 0.665 5.192 4.527 0.001 0.000 0.329 32 F C -1.093 174.672 175.800 -0.060 0.000 1.126 32 F CA -0.835 57.193 58.000 0.046 0.000 0.937 32 F CB 1.271 40.331 39.000 0.100 0.000 1.146 32 F HN 0.232 nan 8.300 nan 0.000 0.442 33 I N 8.382 128.477 120.570 -0.793 0.000 2.418 33 I HA 0.448 4.619 4.170 0.001 0.000 0.287 33 I C -2.296 173.229 176.117 -0.987 0.000 1.008 33 I CA -2.166 58.658 61.300 -0.794 0.000 1.104 33 I CB 1.808 39.570 38.000 -0.397 0.000 1.264 33 I HN 0.445 nan 8.210 nan 0.000 0.438 34 P HA 0.305 nan 4.420 nan 0.000 0.277 34 P C -0.673 176.546 177.300 -0.136 0.000 1.276 34 P CA -0.759 62.113 63.100 -0.381 0.000 0.788 34 P CB 0.483 32.133 31.700 -0.082 0.000 1.114 35 R N 0.418 120.897 120.500 -0.036 0.000 2.679 35 R HA 0.071 4.411 4.340 0.001 0.000 0.268 35 R C 0.311 176.615 176.300 0.007 0.000 1.044 35 R CA 0.248 56.339 56.100 -0.017 0.000 1.105 35 R CB -0.801 29.502 30.300 0.005 0.000 0.989 35 R HN 0.482 nan 8.270 nan 0.000 0.447 36 N N -0.179 118.506 118.700 -0.025 0.000 2.725 36 N HA -0.254 4.486 4.740 0.001 0.000 0.249 36 N C -1.127 174.387 175.510 0.006 0.000 1.103 36 N CA 0.758 53.791 53.050 -0.028 0.000 0.707 36 N CB -1.159 37.303 38.487 -0.043 0.000 1.043 36 N HN 0.403 nan 8.380 nan 0.000 0.553 37 F N 1.509 121.406 119.950 -0.089 0.000 2.420 37 F HA 0.259 4.787 4.527 0.001 0.000 0.352 37 F C 0.893 176.660 175.800 -0.055 0.000 1.108 37 F CA -0.654 57.302 58.000 -0.074 0.000 1.162 37 F CB 0.680 39.621 39.000 -0.099 0.000 1.118 37 F HN -0.114 nan 8.300 nan 0.000 0.510 38 K N 6.848 127.041 120.400 -0.345 0.000 2.284 38 K HA 0.327 4.647 4.320 0.001 0.000 0.287 38 K C -1.379 175.224 176.600 0.004 0.000 1.081 38 K CA -0.474 55.726 56.287 -0.144 0.000 0.910 38 K CB 0.072 32.457 32.500 -0.191 0.000 1.088 38 K HN 0.685 nan 8.250 nan 0.000 0.478 39 C N 4.808 124.232 119.300 0.206 0.000 2.265 39 C HA 0.339 4.800 4.460 0.001 0.000 0.332 39 C C -0.141 175.088 174.990 0.397 0.000 1.248 39 C CA -1.036 58.169 59.018 0.312 0.000 1.727 39 C CB -0.107 27.731 27.740 0.163 0.000 2.348 39 C HN 0.477 nan 8.230 nan 0.000 0.519 40 V N 5.031 125.165 119.914 0.365 0.000 2.328 40 V HA 0.262 4.382 4.120 0.001 0.000 0.278 40 V C 0.290 176.518 176.094 0.224 0.000 1.021 40 V CA -0.357 62.087 62.300 0.240 0.000 0.838 40 V CB 0.903 32.795 31.823 0.115 0.000 0.999 40 V HN 0.852 nan 8.190 nan 0.000 0.447 41 N N 4.163 122.840 118.700 -0.039 0.000 2.431 41 N HA 0.116 4.856 4.740 0.001 0.000 0.265 41 N C 0.856 176.305 175.510 -0.100 0.000 1.184 41 N CA 0.010 52.870 53.050 -0.316 0.000 0.943 41 N CB 1.104 39.242 38.487 -0.582 0.000 1.080 41 N HN 0.563 nan 8.380 nan 0.000 0.477 42 K N 1.261 121.636 120.400 -0.041 0.000 2.217 42 K HA -0.074 4.246 4.320 0.001 0.000 0.202 42 K C 1.947 178.536 176.600 -0.018 0.000 1.051 42 K CA 1.029 57.310 56.287 -0.009 0.000 0.952 42 K CB 0.182 32.689 32.500 0.010 0.000 0.736 42 K HN 0.646 nan 8.250 nan 0.000 0.453 43 S N 1.115 116.794 115.700 -0.035 0.000 2.371 43 S HA -0.118 4.353 4.470 0.001 0.000 0.224 43 S C 1.267 175.849 174.600 -0.029 0.000 1.029 43 S CA 1.300 59.485 58.200 -0.025 0.000 0.978 43 S CB -0.304 62.874 63.200 -0.036 0.000 0.833 43 S HN 0.429 nan 8.310 nan 0.000 0.466 44 N N -0.238 118.435 118.700 -0.044 0.000 2.194 44 N HA 0.297 5.037 4.740 0.001 0.000 0.231 44 N C -0.049 175.450 175.510 -0.017 0.000 1.247 44 N CA -0.336 52.700 53.050 -0.022 0.000 0.884 44 N CB -0.003 38.480 38.487 -0.007 0.000 1.146 44 N HN 0.369 nan 8.380 nan 0.000 0.516 45 K N -0.469 119.916 120.400 -0.025 0.000 3.274 45 K HA -0.231 4.089 4.320 0.001 0.000 0.300 45 K C -0.897 175.704 176.600 0.001 0.000 1.230 45 K CA 0.919 57.200 56.287 -0.010 0.000 0.884 45 K CB -1.164 31.334 32.500 -0.002 0.000 1.242 45 K HN 0.418 nan 8.250 nan 0.000 0.467 46 K N 1.699 122.095 120.400 -0.006 0.000 2.276 46 K HA 0.172 4.492 4.320 0.001 0.000 0.283 46 K C 0.110 176.746 176.600 0.060 0.000 1.044 46 K CA -0.102 56.199 56.287 0.023 0.000 0.944 46 K CB 0.883 33.400 32.500 0.029 0.000 1.012 46 K HN 0.127 nan 8.250 nan 0.000 0.472 47 E N 2.001 122.247 120.200 0.077 0.000 2.283 47 E HA 0.397 4.747 4.350 0.001 0.000 0.267 47 E C -0.870 175.817 176.600 0.146 0.000 1.045 47 E CA -0.663 55.800 56.400 0.105 0.000 0.884 47 E CB 1.218 30.953 29.700 0.058 0.000 1.106 47 E HN 0.284 nan 8.360 nan 0.000 0.408 48 L N 1.500 122.823 121.223 0.167 0.000 2.580 48 L HA 0.266 4.606 4.340 0.001 0.000 0.266 48 L C -1.406 175.516 176.870 0.087 0.000 0.955 48 L CA -0.186 54.740 54.840 0.143 0.000 0.886 48 L CB 2.064 44.257 42.059 0.224 0.000 1.263 48 L HN 0.471 nan 8.230 nan 0.000 0.406 49 T N 1.601 116.167 114.554 0.019 0.000 2.756 49 T HA 0.354 4.704 4.350 0.001 0.000 0.290 49 T C 0.080 174.739 174.700 -0.068 0.000 0.985 49 T CA -0.377 61.712 62.100 -0.018 0.000 0.955 49 T CB 1.085 69.924 68.868 -0.049 0.000 0.930 49 T HN 0.646 nan 8.240 nan 0.000 0.451 50 T N 1.010 115.533 114.554 -0.053 0.000 2.901 50 T HA 0.282 4.632 4.350 0.001 0.000 0.301 50 T C 1.143 175.726 174.700 -0.195 0.000 1.012 50 T CA -0.666 61.361 62.100 -0.121 0.000 1.135 50 T CB 1.373 70.194 68.868 -0.078 0.000 0.936 50 T HN 0.581 nan 8.240 nan 0.000 0.539 51 K N 1.581 121.775 120.400 -0.343 0.000 2.166 51 K HA 0.075 4.395 4.320 0.001 0.000 0.201 51 K C -0.456 175.807 176.600 -0.563 0.000 1.052 51 K CA 0.447 56.414 56.287 -0.534 0.000 0.969 51 K CB 0.218 32.225 32.500 -0.822 0.000 0.761 51 K HN 0.709 nan 8.250 nan 0.000 0.459 52 Y N -0.143 120.075 120.300 -0.137 0.000 2.549 52 Y HA 0.492 5.043 4.550 0.001 0.000 0.339 52 Y C -0.089 175.739 175.900 -0.119 0.000 1.053 52 Y CA -1.714 56.320 58.100 -0.111 0.000 1.105 52 Y CB 1.272 39.663 38.460 -0.114 0.000 1.258 52 Y HN -0.063 nan 8.280 nan 0.000 0.478 53 A N 1.377 124.249 122.820 0.088 0.000 2.462 53 A HA 0.570 4.891 4.320 0.001 0.000 0.243 53 A C -0.761 176.791 177.584 -0.054 0.000 1.076 53 A CA -0.268 51.747 52.037 -0.036 0.000 0.773 53 A CB -0.141 18.893 19.000 0.058 0.000 1.010 53 A HN 0.515 nan 8.150 nan 0.000 0.493 54 V N 2.932 122.738 119.914 -0.179 0.000 2.656 54 V HA 0.643 4.764 4.120 0.001 0.000 0.307 54 V C -0.590 175.455 176.094 -0.081 0.000 1.051 54 V CA -0.522 61.677 62.300 -0.169 0.000 0.893 54 V CB 1.438 33.102 31.823 -0.264 0.000 0.999 54 V HN 0.875 nan 8.190 nan 0.000 0.426 55 L N 3.238 124.433 121.223 -0.046 0.000 2.455 55 L HA 1.048 5.388 4.340 0.001 0.000 0.264 55 L C -0.138 176.659 176.870 -0.122 0.000 0.968 55 L CA 0.573 55.443 54.840 0.050 0.000 0.827 55 L CB 2.070 44.221 42.059 0.154 0.000 1.317 55 L HN 0.964 nan 8.230 nan 0.000 0.407 56 G N 3.123 111.842 108.800 -0.136 0.000 2.313 56 G HA2 0.366 4.326 3.960 0.001 0.000 0.296 56 G HA3 0.366 4.326 3.960 0.001 0.000 0.296 56 G C -1.907 172.942 174.900 -0.085 0.000 1.356 56 G CA -0.784 44.136 45.100 -0.300 0.000 0.833 56 G HN 0.700 nan 8.290 nan 0.000 0.552 57 M N 0.706 120.291 119.600 -0.024 0.000 2.235 57 M HA 0.688 5.168 4.480 0.001 0.000 0.351 57 M C 0.624 177.052 176.300 0.213 0.000 1.178 57 M CA 1.221 56.531 55.300 0.017 0.000 1.143 57 M CB 0.836 33.426 32.600 -0.016 0.000 1.530 57 M HN 1.690 nan 8.290 nan 0.000 0.461 58 G N 1.159 109.972 108.800 0.023 0.000 2.428 58 G HA2 0.491 4.451 3.960 0.001 0.000 0.305 58 G HA3 0.491 4.451 3.960 0.001 0.000 0.305 58 G C -1.584 173.291 174.900 -0.043 0.000 1.260 58 G CA -0.245 44.858 45.100 0.005 0.000 0.853 58 G HN 0.762 nan 8.290 nan 0.000 0.480 59 T N -0.814 113.722 114.554 -0.030 0.000 2.883 59 T HA 0.666 5.016 4.350 0.001 0.000 0.301 59 T C -1.482 173.207 174.700 -0.019 0.000 1.158 59 T CA -0.493 61.608 62.100 0.001 0.000 1.007 59 T CB 1.391 70.353 68.868 0.157 0.000 1.186 59 T HN 0.550 nan 8.240 nan 0.000 0.499 60 I N 3.479 124.052 120.570 0.006 0.000 2.382 60 I HA 0.471 4.641 4.170 0.001 0.000 0.286 60 I C -1.216 174.979 176.117 0.131 0.000 1.002 60 I CA -0.769 60.548 61.300 0.029 0.000 1.135 60 I CB 1.421 39.394 38.000 -0.045 0.000 1.288 60 I HN 0.531 nan 8.210 nan 0.000 0.448 61 F N 5.622 125.592 119.950 0.033 0.000 2.427 61 F HA 0.339 4.866 4.527 0.001 0.000 0.348 61 F C 0.063 175.891 175.800 0.048 0.000 1.125 61 F CA -0.388 57.629 58.000 0.030 0.000 0.989 61 F CB 0.697 39.705 39.000 0.013 0.000 1.165 61 F HN 0.511 nan 8.300 nan 0.000 0.442 62 D N 4.903 125.109 120.400 -0.323 0.000 2.746 62 D HA -0.225 4.416 4.640 0.001 0.000 0.241 62 D C -0.026 176.284 176.300 0.016 0.000 1.140 62 D CA 1.596 55.494 54.000 -0.171 0.000 0.707 62 D CB -0.631 40.099 40.800 -0.117 0.000 1.034 62 D HN 0.775 nan 8.370 nan 0.000 0.423 63 D N -2.633 117.774 120.400 0.012 0.000 3.006 63 D HA -0.304 4.337 4.640 0.001 0.000 0.208 63 D C -0.045 176.340 176.300 0.141 0.000 1.116 63 D CA 1.086 55.124 54.000 0.065 0.000 0.998 63 D CB -1.273 39.571 40.800 0.075 0.000 1.124 63 D HN 0.594 nan 8.370 nan 0.000 0.413 64 Y N 1.320 121.642 120.300 0.038 0.000 2.328 64 Y HA 0.411 4.962 4.550 0.001 0.000 0.337 64 Y C -2.253 173.673 175.900 0.042 0.000 0.966 64 Y CA -1.962 56.179 58.100 0.069 0.000 1.136 64 Y CB 1.610 40.126 38.460 0.093 0.000 1.170 64 Y HN -0.225 nan 8.280 nan 0.000 0.470 65 P HA 0.194 nan 4.420 nan 0.000 0.284 65 P C -0.942 176.195 177.300 -0.272 0.000 1.253 65 P CA -0.325 62.560 63.100 -0.358 0.000 0.800 65 P CB 1.833 33.274 31.700 -0.431 0.000 0.961 66 T N 2.412 116.843 114.554 -0.204 0.000 2.921 66 T HA 0.626 4.976 4.350 0.001 0.000 0.297 66 T C -1.369 173.264 174.700 -0.113 0.000 1.013 66 T CA -0.471 61.646 62.100 0.028 0.000 0.990 66 T CB 0.124 69.152 68.868 0.265 0.000 1.023 66 T HN 0.046 nan 8.240 nan 0.000 0.447 67 F N 2.523 122.604 119.950 0.219 0.000 2.425 67 F HA 0.683 5.210 4.527 0.001 0.000 0.331 67 F C 1.218 177.184 175.800 0.276 0.000 1.085 67 F CA -0.725 57.407 58.000 0.220 0.000 1.028 67 F CB 1.697 40.806 39.000 0.182 0.000 1.177 67 F HN 0.731 nan 8.300 nan 0.000 0.487 68 A N 0.840 123.950 122.820 0.482 0.000 2.035 68 A HA 0.200 4.520 4.320 0.001 0.000 0.208 68 A C -0.253 177.584 177.584 0.422 0.000 1.206 68 A CA 0.600 52.875 52.037 0.397 0.000 0.773 68 A CB -0.121 19.125 19.000 0.409 0.000 0.878 68 A HN 0.741 nan 8.150 nan 0.000 0.469 69 D N -2.582 118.104 120.400 0.475 0.000 2.787 69 D HA 0.475 5.116 4.640 0.001 0.000 0.215 69 D C -0.410 176.125 176.300 0.392 0.000 1.246 69 D CA 0.241 54.492 54.000 0.418 0.000 0.798 69 D CB 0.976 41.999 40.800 0.371 0.000 1.649 69 D HN 0.392 nan 8.370 nan 0.000 0.507 70 G N 0.032 108.998 108.800 0.278 0.000 2.606 70 G HA2 0.660 4.620 3.960 0.001 0.000 0.300 70 G HA3 0.660 4.620 3.960 0.001 0.000 0.300 70 G C -1.181 173.789 174.900 0.118 0.000 1.360 70 G CA -0.877 44.288 45.100 0.107 0.000 0.783 70 G HN 0.803 nan 8.290 nan 0.000 0.484 71 M N -0.687 118.927 119.600 0.024 0.000 2.644 71 M HA 0.680 5.160 4.480 0.001 0.000 0.273 71 M C -1.247 175.030 176.300 -0.037 0.000 1.253 71 M CA -1.099 54.226 55.300 0.041 0.000 0.852 71 M CB 2.298 34.980 32.600 0.137 0.000 1.708 71 M HN 0.640 nan 8.290 nan 0.000 0.471 72 N N -0.286 118.390 118.700 -0.041 0.000 2.563 72 N HA 0.333 5.073 4.740 0.001 0.000 0.288 72 N C 0.047 175.535 175.510 -0.037 0.000 1.246 72 N CA -0.287 52.734 53.050 -0.048 0.000 0.946 72 N CB 0.320 38.769 38.487 -0.063 0.000 1.213 72 N HN 0.920 nan 8.380 nan 0.000 0.578 73 E N -1.049 119.132 120.200 -0.033 0.000 2.338 73 E HA -0.093 4.257 4.350 0.001 0.000 0.197 73 E C 0.390 176.924 176.600 -0.110 0.000 1.007 73 E CA 0.738 57.120 56.400 -0.029 0.000 0.849 73 E CB -0.128 29.585 29.700 0.021 0.000 0.774 73 E HN 0.335 nan 8.360 nan 0.000 0.506 74 K N 0.200 120.462 120.400 -0.231 0.000 2.444 74 K HA 0.105 4.425 4.320 0.001 0.000 0.193 74 K C 1.165 177.663 176.600 -0.170 0.000 1.024 74 K CA 0.704 56.820 56.287 -0.286 0.000 1.077 74 K CB 0.661 32.826 32.500 -0.558 0.000 0.833 74 K HN 0.375 nan 8.250 nan 0.000 0.517 75 G N 1.581 110.316 108.800 -0.109 0.000 2.132 75 G HA2 -0.241 3.719 3.960 0.001 0.000 0.234 75 G HA3 -0.241 3.719 3.960 0.001 0.000 0.234 75 G C -0.350 174.504 174.900 -0.076 0.000 0.989 75 G CA -0.012 45.052 45.100 -0.060 0.000 0.676 75 G HN 0.259 nan 8.290 nan 0.000 0.522 76 L N 1.551 122.714 121.223 -0.101 0.000 2.276 76 L HA 0.768 5.108 4.340 0.001 0.000 0.286 76 L C 0.682 177.516 176.870 -0.059 0.000 1.061 76 L CA 0.289 55.065 54.840 -0.106 0.000 0.807 76 L CB 1.152 43.144 42.059 -0.112 0.000 1.177 76 L HN 0.400 nan 8.230 nan 0.000 0.429 77 G N 3.546 112.295 108.800 -0.085 0.000 2.452 77 G HA2 0.587 4.548 3.960 0.001 0.000 0.324 77 G HA3 0.587 4.548 3.960 0.001 0.000 0.324 77 G C -1.743 173.165 174.900 0.014 0.000 1.214 77 G CA -0.437 44.704 45.100 0.068 0.000 0.947 77 G HN 0.794 nan 8.290 nan 0.000 0.478 78 C N 1.246 120.739 119.300 0.321 0.000 2.698 78 C HA 0.903 5.363 4.460 0.001 0.000 0.309 78 C C -0.068 175.260 174.990 0.564 0.000 1.186 78 C CA 0.007 59.253 59.018 0.380 0.000 1.474 78 C CB 0.507 28.372 27.740 0.207 0.000 2.020 78 C HN 1.220 nan 8.230 nan 0.000 0.474 79 A N 3.190 126.377 122.820 0.611 0.000 2.393 79 A HA 0.851 5.172 4.320 0.001 0.000 0.306 79 A C -0.210 177.611 177.584 0.394 0.000 1.050 79 A CA -0.015 52.282 52.037 0.434 0.000 0.724 79 A CB 1.263 20.402 19.000 0.233 0.000 1.248 79 A HN 1.642 nan 8.150 nan 0.000 0.424 80 G N 1.094 110.078 108.800 0.307 0.000 2.347 80 G HA2 0.555 4.516 3.960 0.001 0.000 0.314 80 G HA3 0.555 4.516 3.960 0.001 0.000 0.314 80 G C -0.970 173.878 174.900 -0.087 0.000 1.126 80 G CA -0.167 44.965 45.100 0.052 0.000 0.929 80 G HN 0.477 nan 8.290 nan 0.000 0.441 81 L N 1.603 122.670 121.223 -0.261 0.000 2.333 81 L HA 0.423 4.763 4.340 0.001 0.000 0.269 81 L C 0.270 177.160 176.870 0.033 0.000 1.010 81 L CA -1.105 53.663 54.840 -0.121 0.000 0.818 81 L CB 1.875 43.825 42.059 -0.181 0.000 1.306 81 L HN 0.486 nan 8.230 nan 0.000 0.430 82 N N 0.855 119.621 118.700 0.111 0.000 2.479 82 N HA 0.206 4.947 4.740 0.001 0.000 0.257 82 N C -1.175 174.504 175.510 0.282 0.000 1.232 82 N CA 0.442 53.580 53.050 0.147 0.000 0.920 82 N CB 0.332 38.871 38.487 0.088 0.000 1.105 82 N HN 0.416 nan 8.380 nan 0.000 0.444 83 F N 5.289 125.218 119.950 -0.036 0.000 2.872 83 F HA 0.422 4.949 4.527 0.001 0.000 0.363 83 F C -2.046 173.700 175.800 -0.091 0.000 1.357 83 F CA -2.007 55.900 58.000 -0.155 0.000 1.174 83 F CB 0.848 39.705 39.000 -0.239 0.000 1.860 83 F HN 0.493 nan 8.300 nan 0.000 0.615 84 P HA -0.204 nan 4.420 nan 0.000 0.212 84 P C 0.493 177.638 177.300 -0.259 0.000 1.174 84 P CA 1.953 64.967 63.100 -0.143 0.000 0.934 84 P CB 0.239 31.875 31.700 -0.108 0.000 0.791 85 V N -4.791 114.898 119.914 -0.375 0.000 3.485 85 V HA 0.259 4.380 4.120 0.001 0.000 0.293 85 V C 0.301 176.026 176.094 -0.615 0.000 1.253 85 V CA -0.689 61.317 62.300 -0.490 0.000 0.991 85 V CB -0.590 30.865 31.823 -0.613 0.000 1.252 85 V HN 0.133 nan 8.190 nan 0.000 0.473 86 Y N -2.440 117.577 120.300 -0.470 0.000 4.899 86 Y HA -0.199 4.351 4.550 0.001 0.000 0.241 86 Y C 0.163 175.857 175.900 -0.343 0.000 0.976 86 Y CA 1.003 58.851 58.100 -0.421 0.000 1.952 86 Y CB -1.616 36.548 38.460 -0.493 0.000 1.496 86 Y HN 0.324 nan 8.280 nan 0.000 0.545 87 V N 0.213 119.950 119.914 -0.295 0.000 2.495 87 V HA 0.764 4.885 4.120 0.001 0.000 0.298 87 V C -0.340 175.588 176.094 -0.276 0.000 1.031 87 V CA -0.056 62.133 62.300 -0.185 0.000 0.871 87 V CB 2.114 33.845 31.823 -0.154 0.000 0.988 87 V HN 0.134 nan 8.190 nan 0.000 0.432 88 S N 6.134 121.697 115.700 -0.228 0.000 2.707 88 S HA 0.632 5.102 4.470 0.001 0.000 0.312 88 S C -1.320 173.196 174.600 -0.139 0.000 1.116 88 S CA -0.441 57.652 58.200 -0.179 0.000 1.078 88 S CB 0.486 63.645 63.200 -0.068 0.000 0.997 88 S HN 0.635 nan 8.310 nan 0.000 0.477 89 Y N 2.700 123.032 120.300 0.054 0.000 2.299 89 Y HA 0.321 4.872 4.550 0.001 0.000 0.326 89 Y C 1.225 177.144 175.900 0.032 0.000 1.164 89 Y CA -0.927 57.205 58.100 0.053 0.000 1.234 89 Y CB 0.812 39.310 38.460 0.064 0.000 1.219 89 Y HN 0.678 nan 8.280 nan 0.000 0.497 90 S N 2.137 117.953 115.700 0.194 0.000 2.498 90 S HA 0.128 4.599 4.470 0.001 0.000 0.281 90 S C 0.795 175.452 174.600 0.096 0.000 1.265 90 S CA -0.764 57.499 58.200 0.106 0.000 1.071 90 S CB 0.840 64.082 63.200 0.070 0.000 0.894 90 S HN 0.757 nan 8.310 nan 0.000 0.491 91 K N 1.904 122.347 120.400 0.073 0.000 2.002 91 K HA -0.096 4.224 4.320 0.001 0.000 0.209 91 K C 1.146 177.770 176.600 0.040 0.000 1.048 91 K CA 1.537 57.859 56.287 0.058 0.000 0.930 91 K CB -0.042 32.484 32.500 0.043 0.000 0.714 91 K HN 0.877 nan 8.250 nan 0.000 0.438 92 E N 1.222 121.440 120.200 0.031 0.000 2.285 92 E HA 0.193 4.543 4.350 0.001 0.000 0.254 92 E C -0.819 175.791 176.600 0.017 0.000 1.011 92 E CA -0.722 55.691 56.400 0.020 0.000 0.873 92 E CB 0.432 30.142 29.700 0.016 0.000 1.229 92 E HN -0.071 nan 8.360 nan 0.000 0.422 93 D N -0.029 120.376 120.400 0.009 0.000 2.368 93 D HA 0.206 4.847 4.640 0.001 0.000 0.240 93 D C -0.175 176.128 176.300 0.005 0.000 1.169 93 D CA 0.088 54.089 54.000 0.002 0.000 0.906 93 D CB 0.458 41.256 40.800 -0.003 0.000 1.187 93 D HN 0.218 nan 8.370 nan 0.000 0.435 94 I N 1.084 121.654 120.570 0.001 0.000 2.441 94 I HA 0.215 4.385 4.170 0.001 0.000 0.295 94 I C 0.327 176.445 176.117 0.002 0.000 0.994 94 I CA -0.847 60.456 61.300 0.004 0.000 1.144 94 I CB 1.256 39.259 38.000 0.006 0.000 1.314 94 I HN 0.323 nan 8.210 nan 0.000 0.445 95 E N 3.121 123.324 120.200 0.005 0.000 2.324 95 E HA 0.436 4.786 4.350 0.001 0.000 0.271 95 E C 1.017 177.621 176.600 0.007 0.000 1.028 95 E CA 1.205 57.608 56.400 0.006 0.000 0.890 95 E CB 0.506 30.210 29.700 0.007 0.000 1.004 95 E HN 0.820 nan 8.360 nan 0.000 0.431 96 G N 4.334 113.138 108.800 0.008 0.000 2.317 96 G HA2 -0.242 3.718 3.960 0.001 0.000 0.227 96 G HA3 -0.242 3.718 3.960 0.001 0.000 0.227 96 G C 0.130 175.037 174.900 0.012 0.000 1.042 96 G CA 0.220 45.326 45.100 0.011 0.000 0.623 96 G HN 0.471 nan 8.290 nan 0.000 0.509 97 K N 1.043 121.446 120.400 0.006 0.000 2.117 97 K HA 0.512 4.832 4.320 0.001 0.000 0.240 97 K C 0.034 176.632 176.600 -0.005 0.000 1.031 97 K CA 0.089 56.377 56.287 0.002 0.000 0.909 97 K CB 0.197 32.693 32.500 -0.007 0.000 1.097 97 K HN 0.165 nan 8.250 nan 0.000 0.492 98 T N 2.343 116.889 114.554 -0.015 0.000 2.875 98 T HA 0.155 4.506 4.350 0.001 0.000 0.307 98 T C 0.038 174.660 174.700 -0.130 0.000 1.013 98 T CA -0.621 61.455 62.100 -0.040 0.000 0.970 98 T CB -0.302 68.571 68.868 0.008 0.000 0.986 98 T HN 0.201 nan 8.240 nan 0.000 0.536 99 N N 4.062 122.698 118.700 -0.105 0.000 2.405 99 N HA 0.230 4.970 4.740 0.001 0.000 0.260 99 N C -0.438 174.949 175.510 -0.205 0.000 1.152 99 N CA 0.022 52.997 53.050 -0.124 0.000 0.948 99 N CB 0.762 39.208 38.487 -0.068 0.000 1.111 99 N HN 0.569 nan 8.380 nan 0.000 0.485 100 I N 3.596 124.003 120.570 -0.271 0.000 2.389 100 I HA 0.323 4.494 4.170 0.001 0.000 0.288 100 I C -2.243 173.718 176.117 -0.260 0.000 0.999 100 I CA -2.287 58.797 61.300 -0.360 0.000 1.129 100 I CB 2.063 39.709 38.000 -0.591 0.000 1.288 100 I HN 0.117 nan 8.210 nan 0.000 0.444 101 P HA 0.039 nan 4.420 nan 0.000 0.270 101 P C 0.988 178.084 177.300 -0.340 0.000 1.223 101 P CA -0.257 62.628 63.100 -0.358 0.000 0.785 101 P CB 0.803 32.109 31.700 -0.658 0.000 0.923 102 V N 1.576 121.338 119.914 -0.254 0.000 2.295 102 V HA -0.275 3.845 4.120 0.001 0.000 0.246 102 V C 2.115 178.289 176.094 0.132 0.000 1.049 102 V CA 2.206 64.452 62.300 -0.091 0.000 1.024 102 V CB -1.885 29.760 31.823 -0.296 0.000 0.648 102 V HN 0.635 nan 8.190 nan 0.000 0.447 103 Y N 0.879 121.267 120.300 0.145 0.000 2.333 103 Y HA -0.098 4.453 4.550 0.001 0.000 0.290 103 Y C 2.040 178.113 175.900 0.289 0.000 1.144 103 Y CA 1.700 59.929 58.100 0.215 0.000 1.228 103 Y CB -0.808 37.744 38.460 0.153 0.000 0.985 103 Y HN 0.290 nan 8.280 nan 0.000 0.542 104 N N -0.432 118.084 118.700 -0.306 0.000 2.299 104 N HA -0.042 4.698 4.740 0.001 0.000 0.187 104 N C 1.202 176.758 175.510 0.076 0.000 1.099 104 N CA 0.091 53.088 53.050 -0.089 0.000 0.867 104 N CB -0.567 37.697 38.487 -0.371 0.000 0.974 104 N HN 0.395 nan 8.380 nan 0.000 0.477 105 F N 0.786 120.670 119.950 -0.111 0.000 2.126 105 F HA -0.085 4.442 4.527 0.001 0.000 0.299 105 F C 1.869 177.636 175.800 -0.054 0.000 1.096 105 F CA 1.186 59.054 58.000 -0.220 0.000 1.255 105 F CB -0.219 38.359 39.000 -0.703 0.000 0.997 105 F HN 0.064 nan 8.300 nan 0.000 0.479 106 L N -0.533 120.779 121.223 0.147 0.000 2.017 106 L HA -0.201 4.139 4.340 0.001 0.000 0.208 106 L C 2.336 179.243 176.870 0.061 0.000 1.073 106 L CA 1.212 56.147 54.840 0.159 0.000 0.745 106 L CB -0.549 41.777 42.059 0.445 0.000 0.894 106 L HN 0.302 nan 8.230 nan 0.000 0.432 107 L N -1.259 120.065 121.223 0.167 0.000 2.093 107 L HA -0.219 4.121 4.340 0.001 0.000 0.208 107 L C 2.056 178.943 176.870 0.028 0.000 1.085 107 L CA 1.674 56.576 54.840 0.104 0.000 0.755 107 L CB -0.777 41.436 42.059 0.256 0.000 0.904 107 L HN 0.430 nan 8.230 nan 0.000 0.435 108 W N -0.624 120.587 121.300 -0.149 0.000 2.338 108 W HA -0.216 4.444 4.660 0.001 0.000 0.304 108 W C 2.231 178.630 176.519 -0.200 0.000 1.212 108 W CA 2.455 59.682 57.345 -0.196 0.000 1.264 108 W CB -0.345 28.978 29.460 -0.228 0.000 1.142 108 W HN -0.015 nan 8.180 nan 0.000 0.512 109 V N 1.025 120.836 119.914 -0.172 0.000 2.307 109 V HA -0.308 3.812 4.120 0.001 0.000 0.245 109 V C 2.262 178.284 176.094 -0.121 0.000 1.045 109 V CA 2.081 64.285 62.300 -0.161 0.000 1.024 109 V CB -0.976 30.708 31.823 -0.231 0.000 0.651 109 V HN 0.221 nan 8.190 nan 0.000 0.449 110 L N -0.041 121.093 121.223 -0.149 0.000 2.109 110 L HA -0.014 4.326 4.340 0.001 0.000 0.207 110 L C 2.627 179.419 176.870 -0.130 0.000 1.086 110 L CA 1.306 56.068 54.840 -0.131 0.000 0.760 110 L CB -0.721 41.229 42.059 -0.183 0.000 0.910 110 L HN 0.330 nan 8.230 nan 0.000 0.437 111 A N -0.142 122.550 122.820 -0.212 0.000 1.970 111 A HA -0.090 4.230 4.320 0.001 0.000 0.216 111 A C 1.974 179.325 177.584 -0.388 0.000 1.170 111 A CA 1.221 53.120 52.037 -0.230 0.000 0.645 111 A CB -0.238 18.641 19.000 -0.202 0.000 0.816 111 A HN 0.393 nan 8.150 nan 0.000 0.447 112 N N -1.541 116.742 118.700 -0.694 0.000 2.368 112 N HA 0.192 4.932 4.740 0.001 0.000 0.178 112 N C -0.874 173.980 175.510 -1.092 0.000 1.076 112 N CA 0.439 52.811 53.050 -1.130 0.000 0.889 112 N CB 0.417 37.814 38.487 -1.817 0.000 1.040 112 N HN 0.393 nan 8.380 nan 0.000 0.463 113 F N -0.379 119.490 119.950 -0.134 0.000 2.563 113 F HA 0.311 4.838 4.527 0.001 0.000 0.316 113 F C 1.339 177.143 175.800 0.006 0.000 1.076 113 F CA -1.054 56.912 58.000 -0.058 0.000 0.921 113 F CB 1.607 40.467 39.000 -0.234 0.000 1.209 113 F HN -0.206 nan 8.300 nan 0.000 0.462 114 S N -0.828 114.952 115.700 0.134 0.000 2.499 114 S HA 0.214 4.684 4.470 0.001 0.000 0.225 114 S C 0.390 174.913 174.600 -0.128 0.000 1.050 114 S CA 0.459 58.549 58.200 -0.183 0.000 0.928 114 S CB -0.120 62.916 63.200 -0.272 0.000 0.803 114 S HN 0.621 nan 8.310 nan 0.000 0.506 115 S N -0.172 115.492 115.700 -0.059 0.000 2.632 115 S HA 0.655 5.126 4.470 0.001 0.000 0.289 115 S C 0.734 175.272 174.600 -0.103 0.000 1.115 115 S CA -0.518 57.628 58.200 -0.090 0.000 0.889 115 S CB 1.428 64.580 63.200 -0.080 0.000 1.116 115 S HN -0.051 nan 8.310 nan 0.000 0.486 116 V N 1.492 121.332 119.914 -0.122 0.000 2.343 116 V HA -0.122 3.999 4.120 0.001 0.000 0.247 116 V C 2.645 178.662 176.094 -0.128 0.000 1.051 116 V CA 2.063 64.284 62.300 -0.132 0.000 1.036 116 V CB -0.886 30.860 31.823 -0.130 0.000 0.654 116 V HN 0.888 nan 8.190 nan 0.000 0.451 117 E N -0.215 119.923 120.200 -0.104 0.000 2.160 117 E HA -0.264 4.087 4.350 0.001 0.000 0.195 117 E C 2.186 178.719 176.600 -0.112 0.000 0.991 117 E CA 1.336 57.682 56.400 -0.091 0.000 0.810 117 E CB -0.140 29.521 29.700 -0.065 0.000 0.742 117 E HN 0.720 nan 8.360 nan 0.000 0.466 118 E N 0.259 120.387 120.200 -0.119 0.000 2.106 118 E HA -0.111 4.240 4.350 0.001 0.000 0.192 118 E C 2.068 178.436 176.600 -0.388 0.000 0.984 118 E CA 0.702 57.019 56.400 -0.140 0.000 0.806 118 E CB 0.307 29.998 29.700 -0.015 0.000 0.750 118 E HN 0.002 nan 8.360 nan 0.000 0.458 119 V N 1.231 120.873 119.914 -0.453 0.000 2.379 119 V HA -0.225 3.895 4.120 0.001 0.000 0.245 119 V C 2.146 178.010 176.094 -0.383 0.000 1.044 119 V CA 1.704 63.600 62.300 -0.673 0.000 1.036 119 V CB -0.382 31.196 31.823 -0.408 0.000 0.664 119 V HN 0.197 nan 8.190 nan 0.000 0.453 120 K N 0.031 120.301 120.400 -0.218 0.000 2.032 120 K HA -0.271 4.049 4.320 0.001 0.000 0.209 120 K C 2.244 178.779 176.600 -0.108 0.000 1.048 120 K CA 1.972 58.185 56.287 -0.123 0.000 0.927 120 K CB -0.208 32.239 32.500 -0.088 0.000 0.712 120 K HN 0.359 nan 8.250 nan 0.000 0.441 121 E N 0.893 121.019 120.200 -0.124 0.000 2.077 121 E HA -0.132 4.218 4.350 0.001 0.000 0.193 121 E C 1.721 178.281 176.600 -0.067 0.000 0.989 121 E CA 1.531 57.884 56.400 -0.079 0.000 0.800 121 E CB -0.170 29.491 29.700 -0.065 0.000 0.746 121 E HN 0.302 nan 8.360 nan 0.000 0.452 122 A N 0.001 122.734 122.820 -0.145 0.000 2.067 122 A HA -0.041 4.279 4.320 0.001 0.000 0.219 122 A C 2.091 179.729 177.584 0.090 0.000 1.158 122 A CA 0.873 52.880 52.037 -0.050 0.000 0.661 122 A CB -0.427 18.393 19.000 -0.300 0.000 0.801 122 A HN 0.335 nan 8.150 nan 0.000 0.452 123 L N -1.099 120.140 121.223 0.026 0.000 2.554 123 L HA -0.010 4.330 4.340 0.001 0.000 0.226 123 L C 2.137 179.030 176.870 0.038 0.000 1.137 123 L CA 0.385 55.275 54.840 0.082 0.000 0.863 123 L CB -0.137 41.969 42.059 0.078 0.000 0.985 123 L HN 0.352 nan 8.230 nan 0.000 0.451 124 K N 0.215 120.625 120.400 0.017 0.000 2.057 124 K HA -0.159 4.161 4.320 0.001 0.000 0.207 124 K C 1.092 177.701 176.600 0.016 0.000 1.049 124 K CA 1.267 57.558 56.287 0.007 0.000 0.931 124 K CB -0.061 32.440 32.500 0.000 0.000 0.714 124 K HN 0.097 nan 8.250 nan 0.000 0.440 125 N N 0.018 118.736 118.700 0.031 0.000 2.380 125 N HA 0.138 4.878 4.740 0.001 0.000 0.255 125 N C -1.488 174.036 175.510 0.023 0.000 1.158 125 N CA -0.257 52.809 53.050 0.028 0.000 0.878 125 N CB 0.657 39.165 38.487 0.035 0.000 1.138 125 N HN 0.103 nan 8.380 nan 0.000 0.509 126 A N 0.256 123.084 122.820 0.014 0.000 2.340 126 A HA 0.698 5.018 4.320 0.001 0.000 0.331 126 A C -0.588 176.971 177.584 -0.041 0.000 1.140 126 A CA -0.682 51.335 52.037 -0.032 0.000 0.801 126 A CB 0.867 19.841 19.000 -0.043 0.000 1.234 126 A HN 0.464 nan 8.150 nan 0.000 0.469 127 N N 0.106 118.759 118.700 -0.078 0.000 2.277 127 N HA 0.582 5.322 4.740 0.001 0.000 0.286 127 N C -1.608 173.859 175.510 -0.072 0.000 1.140 127 N CA -0.490 52.533 53.050 -0.044 0.000 0.799 127 N CB 1.233 39.708 38.487 -0.019 0.000 1.596 127 N HN 0.494 nan 8.380 nan 0.000 0.473 128 I N 2.143 122.707 120.570 -0.009 0.000 2.312 128 I HA 0.366 4.537 4.170 0.001 0.000 0.290 128 I C -0.213 175.932 176.117 0.046 0.000 1.008 128 I CA -1.000 60.297 61.300 -0.005 0.000 1.226 128 I CB 1.464 39.511 38.000 0.078 0.000 1.371 128 I HN 0.237 nan 8.210 nan 0.000 0.468 129 V N 5.578 125.463 119.914 -0.049 0.000 2.612 129 V HA 0.293 4.414 4.120 0.001 0.000 0.301 129 V C -0.213 175.832 176.094 -0.082 0.000 1.046 129 V CA -0.321 61.964 62.300 -0.026 0.000 0.946 129 V CB 2.019 33.822 31.823 -0.033 0.000 1.003 129 V HN 0.722 nan 8.190 nan 0.000 0.459 130 D N 5.116 125.505 120.400 -0.019 0.000 2.713 130 D HA 0.291 4.931 4.640 0.001 0.000 0.229 130 D C -0.184 176.119 176.300 0.005 0.000 1.136 130 D CA 0.165 54.143 54.000 -0.037 0.000 1.010 130 D CB -0.535 40.308 40.800 0.072 0.000 1.084 130 D HN 0.463 nan 8.370 nan 0.000 0.495 131 I N 2.556 123.137 120.570 0.019 0.000 2.354 131 I HA 0.324 4.494 4.170 0.001 0.000 0.292 131 I C -2.052 174.179 176.117 0.191 0.000 0.989 131 I CA -2.294 59.058 61.300 0.087 0.000 1.188 131 I CB 1.872 39.929 38.000 0.095 0.000 1.342 131 I HN 0.031 nan 8.210 nan 0.000 0.457 132 P HA 0.128 nan 4.420 nan 0.000 0.274 132 P C 0.879 178.067 177.300 -0.187 0.000 1.231 132 P CA -0.405 62.701 63.100 0.010 0.000 0.790 132 P CB 1.228 32.898 31.700 -0.049 0.000 0.951 133 I N -0.260 119.982 120.570 -0.546 0.000 2.394 133 I HA -0.118 4.052 4.170 0.001 0.000 0.251 133 I C 0.887 176.733 176.117 -0.453 0.000 1.136 133 I CA 2.053 62.750 61.300 -1.006 0.000 1.425 133 I CB -0.021 37.438 38.000 -0.901 0.000 1.079 133 I HN 0.344 nan 8.210 nan 0.000 0.425 134 S N -1.147 114.371 115.700 -0.304 0.000 2.998 134 S HA 0.285 4.755 4.470 0.001 0.000 0.323 134 S C 0.659 175.185 174.600 -0.123 0.000 1.141 134 S CA -0.426 57.676 58.200 -0.164 0.000 0.873 134 S CB 1.350 64.427 63.200 -0.205 0.000 1.315 134 S HN 0.106 nan 8.310 nan 0.000 0.637 135 E N 0.860 121.019 120.200 -0.069 0.000 2.060 135 E HA 0.180 4.530 4.350 0.001 0.000 0.189 135 E C 1.070 177.631 176.600 -0.064 0.000 0.974 135 E CA 1.127 57.498 56.400 -0.047 0.000 0.808 135 E CB -0.068 29.625 29.700 -0.013 0.000 0.768 135 E HN 0.587 nan 8.360 nan 0.000 0.453 136 N N -0.424 118.224 118.700 -0.087 0.000 2.280 136 N HA 0.199 4.940 4.740 0.001 0.000 0.192 136 N C -0.579 174.855 175.510 -0.127 0.000 1.109 136 N CA -0.013 52.986 53.050 -0.085 0.000 0.855 136 N CB 0.776 39.230 38.487 -0.056 0.000 0.974 136 N HN 0.039 nan 8.380 nan 0.000 0.482 137 I N 2.361 122.816 120.570 -0.191 0.000 2.337 137 I HA 0.303 4.473 4.170 0.001 0.000 0.285 137 I C -2.210 173.829 176.117 -0.130 0.000 1.041 137 I CA -2.049 59.129 61.300 -0.203 0.000 1.199 137 I CB 0.891 38.676 38.000 -0.359 0.000 1.370 137 I HN -0.177 nan 8.210 nan 0.000 0.470 138 P HA 0.155 nan 4.420 nan 0.000 0.276 138 P C -0.846 176.455 177.300 0.001 0.000 1.244 138 P CA -0.505 62.578 63.100 -0.027 0.000 0.801 138 P CB 0.706 32.399 31.700 -0.012 0.000 1.006 139 N N 0.604 119.324 118.700 0.033 0.000 2.513 139 N HA 0.110 4.850 4.740 0.001 0.000 0.268 139 N C 0.040 175.608 175.510 0.096 0.000 1.180 139 N CA 0.317 53.405 53.050 0.062 0.000 0.948 139 N CB 0.205 38.701 38.487 0.014 0.000 1.083 139 N HN 0.360 nan 8.380 nan 0.000 0.455 140 T N 0.343 114.961 114.554 0.107 0.000 2.910 140 T HA 0.146 4.497 4.350 0.001 0.000 0.293 140 T C 0.640 175.467 174.700 0.212 0.000 1.015 140 T CA -0.554 61.618 62.100 0.120 0.000 1.094 140 T CB 0.356 69.269 68.868 0.075 0.000 0.968 140 T HN 0.471 nan 8.240 nan 0.000 0.521 141 T N 2.373 117.049 114.554 0.205 0.000 2.750 141 T HA 0.462 4.812 4.350 0.001 0.000 0.286 141 T C -0.172 174.636 174.700 0.180 0.000 0.911 141 T CA -0.526 61.715 62.100 0.236 0.000 1.130 141 T CB -0.645 68.264 68.868 0.070 0.000 0.873 141 T HN 0.378 nan 8.240 nan 0.000 0.536 142 L N 3.716 125.045 121.223 0.177 0.000 2.341 142 L HA 0.690 5.030 4.340 0.001 0.000 0.267 142 L C 0.028 176.592 176.870 -0.509 0.000 1.009 142 L CA -1.355 53.357 54.840 -0.214 0.000 0.819 142 L CB 2.255 44.015 42.059 -0.499 0.000 1.323 142 L HN 0.954 nan 8.230 nan 0.000 0.425 143 H N -1.361 117.178 119.070 -0.885 0.000 2.851 143 H HA 0.544 5.100 4.556 0.001 0.000 0.372 143 H C -1.957 172.955 175.328 -0.694 0.000 1.158 143 H CA -0.995 54.532 56.048 -0.868 0.000 1.159 143 H CB 1.565 30.752 29.762 -0.958 0.000 1.757 143 H HN 0.377 nan 8.280 nan 0.000 0.546 144 W N 2.943 124.145 121.300 -0.162 0.000 2.719 144 W HA 0.447 5.107 4.660 0.001 0.000 0.352 144 W C -0.765 175.725 176.519 -0.048 0.000 1.085 144 W CA -1.099 56.222 57.345 -0.039 0.000 1.187 144 W CB 2.556 32.147 29.460 0.219 0.000 1.417 144 W HN 0.477 nan 8.180 nan 0.000 0.557 145 M N 2.569 122.339 119.600 0.283 0.000 2.253 145 M HA 0.501 4.981 4.480 0.001 0.000 0.314 145 M C -1.849 174.574 176.300 0.205 0.000 1.019 145 M CA -0.531 54.899 55.300 0.216 0.000 0.932 145 M CB 1.460 34.218 32.600 0.263 0.000 1.606 145 M HN 0.298 nan 8.290 nan 0.000 0.430 146 I N 3.137 123.701 120.570 -0.010 0.000 2.436 146 I HA 0.520 4.690 4.170 0.001 0.000 0.289 146 I C -0.501 175.378 176.117 -0.397 0.000 1.010 146 I CA -0.081 61.104 61.300 -0.193 0.000 1.098 146 I CB 2.188 40.151 38.000 -0.061 0.000 1.266 146 I HN 0.624 nan 8.210 nan 0.000 0.434 147 S N 3.705 118.987 115.700 -0.698 0.000 2.599 147 S HA 0.837 5.307 4.470 0.001 0.000 0.287 147 S C -1.550 172.821 174.600 -0.382 0.000 1.105 147 S CA -0.532 57.329 58.200 -0.564 0.000 0.899 147 S CB 1.341 64.085 63.200 -0.760 0.000 1.100 147 S HN 0.734 nan 8.310 nan 0.000 0.482 148 D N 0.539 120.777 120.400 -0.269 0.000 2.867 148 D HA 0.246 4.886 4.640 0.001 0.000 0.308 148 D C 1.006 177.146 176.300 -0.267 0.000 1.202 148 D CA -0.535 53.337 54.000 -0.214 0.000 1.035 148 D CB -0.423 40.267 40.800 -0.183 0.000 1.427 148 D HN 0.531 nan 8.370 nan 0.000 0.570 149 I N -2.236 118.191 120.570 -0.237 0.000 3.444 149 I HA 0.058 4.229 4.170 0.001 0.000 0.287 149 I C 1.379 177.186 176.117 -0.518 0.000 1.302 149 I CA 1.024 62.149 61.300 -0.292 0.000 1.368 149 I CB -0.641 37.316 38.000 -0.071 0.000 1.048 149 I HN 0.419 nan 8.210 nan 0.000 0.487 150 T N -2.302 112.005 114.554 -0.412 0.000 3.043 150 T HA 0.326 4.676 4.350 0.001 0.000 0.263 150 T C 1.680 176.167 174.700 -0.356 0.000 1.094 150 T CA 0.736 62.662 62.100 -0.289 0.000 1.127 150 T CB 0.101 68.876 68.868 -0.155 0.000 0.905 150 T HN 0.686 nan 8.240 nan 0.000 0.490 151 G N 0.857 109.325 108.800 -0.553 0.000 2.184 151 G HA2 -0.154 3.806 3.960 0.001 0.000 0.206 151 G HA3 -0.154 3.806 3.960 0.001 0.000 0.206 151 G C -0.014 174.836 174.900 -0.084 0.000 0.995 151 G CA -0.273 44.689 45.100 -0.230 0.000 0.651 151 G HN 0.543 nan 8.290 nan 0.000 0.511 152 K N 1.077 121.403 120.400 -0.124 0.000 2.143 152 K HA 0.749 5.070 4.320 0.001 0.000 0.272 152 K C -0.192 176.348 176.600 -0.101 0.000 1.001 152 K CA -0.113 56.128 56.287 -0.077 0.000 0.915 152 K CB 1.590 34.048 32.500 -0.070 0.000 1.047 152 K HN 0.194 nan 8.250 nan 0.000 0.458 153 S N 1.677 117.337 115.700 -0.066 0.000 2.548 153 S HA 0.683 5.154 4.470 0.001 0.000 0.286 153 S C -0.275 174.286 174.600 -0.066 0.000 1.098 153 S CA -0.898 57.247 58.200 -0.092 0.000 0.930 153 S CB 1.331 64.500 63.200 -0.052 0.000 1.070 153 S HN 0.578 nan 8.310 nan 0.000 0.480 154 I N -1.317 119.204 120.570 -0.083 0.000 2.785 154 I HA 0.862 5.032 4.170 0.001 0.000 0.302 154 I C -1.276 174.799 176.117 -0.070 0.000 1.069 154 I CA -1.236 60.027 61.300 -0.063 0.000 1.045 154 I CB 1.861 39.839 38.000 -0.037 0.000 1.236 154 I HN 0.286 nan 8.210 nan 0.000 0.429 155 V N 4.732 124.583 119.914 -0.106 0.000 2.448 155 V HA 0.444 4.564 4.120 0.001 0.000 0.295 155 V C -0.162 175.995 176.094 0.105 0.000 1.025 155 V CA -0.655 61.592 62.300 -0.088 0.000 0.859 155 V CB 1.688 33.230 31.823 -0.468 0.000 0.988 155 V HN 0.559 nan 8.190 nan 0.000 0.431 156 V N 4.964 124.975 119.914 0.162 0.000 2.334 156 V HA 0.490 4.610 4.120 0.001 0.000 0.281 156 V C -0.201 176.029 176.094 0.228 0.000 1.016 156 V CA -0.451 61.966 62.300 0.195 0.000 0.832 156 V CB 1.313 33.283 31.823 0.245 0.000 0.999 156 V HN 0.953 nan 8.190 nan 0.000 0.439 157 E N 3.468 123.784 120.200 0.194 0.000 2.246 157 E HA 0.409 4.759 4.350 0.001 0.000 0.266 157 E C -0.956 175.761 176.600 0.195 0.000 0.880 157 E CA -0.638 55.869 56.400 0.179 0.000 0.762 157 E CB 2.772 32.588 29.700 0.194 0.000 1.180 157 E HN 0.668 nan 8.360 nan 0.000 0.416 158 Q N 2.676 122.603 119.800 0.211 0.000 2.331 158 Q HA 0.229 4.569 4.340 0.001 0.000 0.257 158 Q C -0.580 175.512 176.000 0.153 0.000 0.957 158 Q CA -0.338 55.558 55.803 0.155 0.000 0.923 158 Q CB 0.827 29.654 28.738 0.149 0.000 1.212 158 Q HN 0.634 nan 8.270 nan 0.000 0.443 159 T N 0.524 115.163 114.554 0.141 0.000 2.923 159 T HA 0.345 4.695 4.350 0.001 0.000 0.281 159 T C 0.745 175.481 174.700 0.061 0.000 0.995 159 T CA -0.746 61.426 62.100 0.119 0.000 0.985 159 T CB 1.065 70.028 68.868 0.159 0.000 1.114 159 T HN 0.550 nan 8.240 nan 0.000 0.548 160 K N 0.525 120.948 120.400 0.039 0.000 2.074 160 K HA -0.134 4.186 4.320 0.001 0.000 0.209 160 K C 2.146 178.765 176.600 0.031 0.000 1.048 160 K CA 1.837 58.137 56.287 0.021 0.000 0.926 160 K CB -0.275 32.230 32.500 0.007 0.000 0.713 160 K HN 0.700 nan 8.250 nan 0.000 0.444 161 E N 0.650 120.875 120.200 0.042 0.000 2.016 161 E HA -0.054 4.297 4.350 0.001 0.000 0.190 161 E C 0.219 176.840 176.600 0.034 0.000 0.985 161 E CA 1.031 57.454 56.400 0.037 0.000 0.802 161 E CB 0.162 29.888 29.700 0.044 0.000 0.762 161 E HN 0.374 nan 8.360 nan 0.000 0.448 162 K N -0.454 119.970 120.400 0.040 0.000 2.548 162 K HA 0.393 4.713 4.320 0.001 0.000 0.282 162 K C -1.357 175.262 176.600 0.031 0.000 1.006 162 K CA -0.866 55.438 56.287 0.027 0.000 0.892 162 K CB 1.021 33.528 32.500 0.012 0.000 1.499 162 K HN -0.075 nan 8.250 nan 0.000 0.433 163 L N 2.249 123.481 121.223 0.015 0.000 2.295 163 L HA 0.306 4.646 4.340 0.001 0.000 0.288 163 L C -1.051 175.793 176.870 -0.044 0.000 1.079 163 L CA -0.084 54.763 54.840 0.011 0.000 0.830 163 L CB 0.040 42.107 42.059 0.012 0.000 1.200 163 L HN 0.494 nan 8.230 nan 0.000 0.438 164 N N 4.097 122.749 118.700 -0.079 0.000 2.514 164 N HA 0.277 5.017 4.740 0.001 0.000 0.277 164 N C -0.981 174.332 175.510 -0.328 0.000 1.126 164 N CA -0.246 52.620 53.050 -0.307 0.000 0.978 164 N CB 2.103 40.283 38.487 -0.512 0.000 1.106 164 N HN 0.357 nan 8.380 nan 0.000 0.461 165 V N 4.006 123.684 119.914 -0.394 0.000 2.320 165 V HA 0.301 4.421 4.120 0.001 0.000 0.268 165 V C -0.394 175.553 176.094 -0.246 0.000 1.021 165 V CA -0.615 61.553 62.300 -0.220 0.000 0.813 165 V CB -0.707 31.058 31.823 -0.095 0.000 1.054 165 V HN 0.412 nan 8.190 nan 0.000 0.444 166 F N 1.221 121.162 119.950 -0.014 0.000 2.410 166 F HA 0.342 4.869 4.527 0.001 0.000 0.334 166 F C 1.091 176.857 175.800 -0.057 0.000 1.134 166 F CA -0.249 57.747 58.000 -0.007 0.000 1.227 166 F CB 0.473 39.461 39.000 -0.019 0.000 1.194 166 F HN 0.355 nan 8.300 nan 0.000 0.571 167 D N 1.194 121.728 120.400 0.224 0.000 2.256 167 D HA 0.020 4.660 4.640 0.001 0.000 0.250 167 D C -0.511 175.886 176.300 0.161 0.000 1.093 167 D CA -0.049 54.031 54.000 0.134 0.000 0.882 167 D CB 0.996 41.874 40.800 0.130 0.000 1.185 167 D HN 0.316 nan 8.370 nan 0.000 0.437 168 N N 1.885 120.628 118.700 0.073 0.000 2.699 168 N HA 0.080 4.821 4.740 0.001 0.000 0.232 168 N C -0.079 175.526 175.510 0.158 0.000 1.027 168 N CA -0.233 52.898 53.050 0.134 0.000 0.920 168 N CB -0.060 38.425 38.487 -0.004 0.000 1.148 168 N HN 0.288 nan 8.380 nan 0.000 0.509 169 N N 1.842 120.663 118.700 0.203 0.000 2.398 169 N HA 0.158 4.899 4.740 0.001 0.000 0.188 169 N C 1.073 176.644 175.510 0.102 0.000 1.122 169 N CA 0.319 53.444 53.050 0.126 0.000 0.866 169 N CB 0.612 39.164 38.487 0.108 0.000 0.970 169 N HN 0.534 nan 8.380 nan 0.000 0.462 170 I N -1.089 119.570 120.570 0.148 0.000 3.035 170 I HA 0.170 4.340 4.170 0.001 0.000 0.271 170 I C 1.587 177.712 176.117 0.013 0.000 1.190 170 I CA 0.274 61.611 61.300 0.061 0.000 1.472 170 I CB -0.030 38.025 38.000 0.092 0.000 1.116 170 I HN 0.083 nan 8.210 nan 0.000 0.443 171 G N 1.906 110.748 108.800 0.069 0.000 2.162 171 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 171 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 171 G C 0.331 175.240 174.900 0.015 0.000 0.976 171 G CA 0.339 45.470 45.100 0.052 0.000 0.655 171 G HN 0.451 nan 8.290 nan 0.000 0.533 172 V N -2.795 117.093 119.914 -0.043 0.000 3.126 172 V HA 0.960 5.081 4.120 0.001 0.000 0.314 172 V C -0.097 175.959 176.094 -0.063 0.000 1.138 172 V CA -1.303 60.893 62.300 -0.173 0.000 1.034 172 V CB 2.602 34.144 31.823 -0.467 0.000 1.075 172 V HN 0.698 nan 8.190 nan 0.000 0.442 173 L N 0.915 122.098 121.223 -0.066 0.000 2.612 173 L HA 0.620 4.960 4.340 0.001 0.000 0.256 173 L C 0.168 177.119 176.870 0.136 0.000 0.949 173 L CA 0.462 55.411 54.840 0.181 0.000 0.867 173 L CB 2.529 44.669 42.059 0.136 0.000 1.417 173 L HN 1.219 nan 8.230 nan 0.000 0.414 174 T N 0.177 114.895 114.554 0.274 0.000 2.206 174 T HA 0.506 4.856 4.350 0.001 0.000 0.168 174 T C 0.026 174.900 174.700 0.289 0.000 0.753 174 T CA -0.292 61.929 62.100 0.203 0.000 1.041 174 T CB 0.866 69.853 68.868 0.198 0.000 2.919 174 T HN 0.625 nan 8.240 nan 0.000 0.392 175 N N -0.227 118.608 118.700 0.224 0.000 3.479 175 N HA 0.570 5.311 4.740 0.001 0.000 0.336 175 N C -1.433 174.222 175.510 0.243 0.000 1.623 175 N CA -0.908 52.286 53.050 0.241 0.000 0.759 175 N CB 0.991 39.597 38.487 0.198 0.000 2.016 175 N HN 0.442 nan 8.380 nan 0.000 0.637 176 S N 1.699 117.517 115.700 0.196 0.000 2.561 176 S HA 0.076 4.546 4.470 0.001 0.000 0.294 176 S C -2.127 172.430 174.600 -0.072 0.000 1.294 176 S CA -0.399 57.829 58.200 0.047 0.000 1.055 176 S CB -0.019 63.135 63.200 -0.078 0.000 0.819 176 S HN 0.281 nan 8.310 nan 0.000 0.503 177 P HA 0.187 nan 4.420 nan 0.000 0.302 177 P C 0.146 177.307 177.300 -0.231 0.000 1.301 177 P CA -0.608 62.008 63.100 -0.806 0.000 0.745 177 P CB -0.112 30.684 31.700 -1.505 0.000 1.331 178 T N -2.954 111.421 114.554 -0.298 0.000 2.855 178 T HA -0.009 4.342 4.350 0.001 0.000 0.314 178 T C 0.936 175.736 174.700 0.165 0.000 1.077 178 T CA -0.120 62.063 62.100 0.139 0.000 1.095 178 T CB -0.351 68.586 68.868 0.114 0.000 0.987 178 T HN 0.211 nan 8.240 nan 0.000 0.546 179 F N 2.148 122.053 119.950 -0.074 0.000 2.091 179 F HA -0.171 4.356 4.527 0.001 0.000 0.299 179 F C 2.300 177.926 175.800 -0.290 0.000 1.103 179 F CA 2.436 60.303 58.000 -0.222 0.000 1.228 179 F CB -0.515 38.184 39.000 -0.501 0.000 0.984 179 F HN 0.832 nan 8.300 nan 0.000 0.477 180 D N -1.280 118.855 120.400 -0.442 0.000 2.178 180 D HA -0.317 4.323 4.640 0.001 0.000 0.201 180 D C 2.194 178.356 176.300 -0.230 0.000 0.980 180 D CA 1.342 55.139 54.000 -0.340 0.000 0.842 180 D CB -1.575 39.159 40.800 -0.110 0.000 0.948 180 D HN 0.597 nan 8.370 nan 0.000 0.472 181 W N 1.739 122.830 121.300 -0.348 0.000 2.355 181 W HA -0.172 4.488 4.660 0.000 0.000 0.309 181 W C 2.553 178.788 176.519 -0.473 0.000 1.206 181 W CA 1.772 58.887 57.345 -0.383 0.000 1.284 181 W CB -0.256 28.930 29.460 -0.457 0.000 1.145 181 W HN -0.010 nan 8.180 nan 0.000 0.502 182 H N -0.711 118.257 119.070 -0.171 0.000 2.387 182 H HA -0.152 4.404 4.556 0.001 0.000 0.299 182 H C 2.206 177.154 175.328 -0.633 0.000 1.090 182 H CA 2.135 57.843 56.048 -0.566 0.000 1.332 182 H CB -0.791 28.162 29.762 -1.348 0.000 1.386 182 H HN 0.118 nan 8.280 nan 0.000 0.516 183 V N 1.114 120.721 119.914 -0.512 0.000 2.343 183 V HA -0.217 3.904 4.120 0.001 0.000 0.247 183 V C 2.832 178.774 176.094 -0.252 0.000 1.051 183 V CA 1.506 63.594 62.300 -0.353 0.000 1.036 183 V CB -0.980 30.592 31.823 -0.418 0.000 0.654 183 V HN 0.436 nan 8.190 nan 0.000 0.451 184 A N 0.439 123.059 122.820 -0.333 0.000 1.969 184 A HA -0.220 4.101 4.320 0.001 0.000 0.218 184 A C 2.066 179.431 177.584 -0.364 0.000 1.169 184 A CA 1.942 53.786 52.037 -0.322 0.000 0.635 184 A CB -0.758 18.020 19.000 -0.370 0.000 0.810 184 A HN 0.568 nan 8.150 nan 0.000 0.445 185 N N 0.055 118.446 118.700 -0.515 0.000 2.381 185 N HA -0.035 4.706 4.740 0.001 0.000 0.182 185 N C 1.411 176.915 175.510 -0.010 0.000 1.025 185 N CA 0.938 53.726 53.050 -0.437 0.000 0.888 185 N CB -0.463 37.601 38.487 -0.706 0.000 0.965 185 N HN 0.489 nan 8.380 nan 0.000 0.438 186 L N 0.109 121.373 121.223 0.068 0.000 2.131 186 L HA -0.139 4.201 4.340 0.001 0.000 0.210 186 L C 1.594 178.629 176.870 0.274 0.000 1.092 186 L CA 0.780 55.802 54.840 0.303 0.000 0.759 186 L CB -0.497 41.673 42.059 0.185 0.000 0.903 186 L HN 0.182 nan 8.230 nan 0.000 0.435 187 N N -0.357 118.380 118.700 0.063 0.000 2.348 187 N HA -0.190 4.551 4.740 0.001 0.000 0.185 187 N C 1.797 177.273 175.510 -0.057 0.000 1.019 187 N CA 0.821 53.875 53.050 0.007 0.000 0.880 187 N CB -0.198 38.252 38.487 -0.063 0.000 0.965 187 N HN 0.375 nan 8.380 nan 0.000 0.437 188 Q N -0.423 119.284 119.800 -0.154 0.000 2.364 188 Q HA -0.040 4.300 4.340 0.001 0.000 0.207 188 Q C 0.222 175.889 176.000 -0.554 0.000 0.970 188 Q CA 0.858 56.407 55.803 -0.423 0.000 0.888 188 Q CB 0.035 28.372 28.738 -0.670 0.000 0.951 188 Q HN 0.571 nan 8.270 nan 0.000 0.469 189 Y N -0.706 119.577 120.300 -0.029 0.000 2.734 189 Y HA 0.093 4.643 4.550 0.001 0.000 0.278 189 Y C 1.545 177.383 175.900 -0.104 0.000 1.108 189 Y CA -0.404 57.619 58.100 -0.128 0.000 1.211 189 Y CB 0.120 38.424 38.460 -0.260 0.000 1.182 189 Y HN -0.120 nan 8.280 nan 0.000 0.547 190 V N -3.025 116.927 119.914 0.063 0.000 2.913 190 V HA -0.014 4.106 4.120 0.001 0.000 0.260 190 V C 1.812 177.899 176.094 -0.011 0.000 1.098 190 V CA 1.887 64.228 62.300 0.068 0.000 1.121 190 V CB -0.686 31.160 31.823 0.039 0.000 0.714 190 V HN 0.456 nan 8.190 nan 0.000 0.487 191 G N -0.014 108.751 108.800 -0.059 0.000 2.985 191 G HA2 0.264 4.224 3.960 0.001 0.000 0.209 191 G HA3 0.264 4.224 3.960 0.001 0.000 0.209 191 G C 0.541 175.369 174.900 -0.119 0.000 1.165 191 G CA -0.391 44.662 45.100 -0.079 0.000 0.776 191 G HN 0.492 nan 8.290 nan 0.000 0.541 192 L N 0.792 121.905 121.223 -0.183 0.000 2.456 192 L HA 0.345 4.686 4.340 0.001 0.000 0.272 192 L C 0.427 177.108 176.870 -0.315 0.000 1.189 192 L CA 0.074 54.749 54.840 -0.276 0.000 0.846 192 L CB 0.708 42.471 42.059 -0.492 0.000 1.111 192 L HN 0.053 nan 8.230 nan 0.000 0.475 193 R N 2.234 122.571 120.500 -0.272 0.000 2.502 193 R HA 0.216 4.556 4.340 0.001 0.000 0.300 193 R C -0.348 175.848 176.300 -0.173 0.000 0.984 193 R CA -0.657 55.288 56.100 -0.257 0.000 0.882 193 R CB 1.446 31.678 30.300 -0.114 0.000 1.180 193 R HN 0.415 nan 8.270 nan 0.000 0.444 194 Y N -0.103 120.208 120.300 0.019 0.000 2.373 194 Y HA -0.035 4.515 4.550 0.001 0.000 0.293 194 Y C 0.855 176.761 175.900 0.009 0.000 1.129 194 Y CA 0.328 58.438 58.100 0.016 0.000 1.226 194 Y CB -0.138 38.341 38.460 0.033 0.000 1.000 194 Y HN 0.367 nan 8.280 nan 0.000 0.549 195 N N 1.538 120.316 118.700 0.130 0.000 2.508 195 N HA 0.020 4.761 4.740 0.001 0.000 0.264 195 N C -0.014 175.525 175.510 0.048 0.000 1.216 195 N CA -0.240 52.858 53.050 0.079 0.000 0.943 195 N CB 0.502 39.024 38.487 0.059 0.000 1.113 195 N HN 0.157 nan 8.380 nan 0.000 0.447 196 Q N 0.705 120.529 119.800 0.041 0.000 2.313 196 Q HA 0.200 4.541 4.340 0.001 0.000 0.266 196 Q C -1.171 174.846 176.000 0.028 0.000 0.989 196 Q CA -0.203 55.617 55.803 0.030 0.000 0.890 196 Q CB 0.583 29.337 28.738 0.026 0.000 1.200 196 Q HN 0.315 nan 8.270 nan 0.000 0.396 197 V N 8.614 128.544 119.914 0.026 0.000 2.320 197 V HA 0.216 4.337 4.120 0.001 0.000 0.265 197 V C -1.753 174.367 176.094 0.042 0.000 1.048 197 V CA -1.182 61.141 62.300 0.038 0.000 0.865 197 V CB 0.889 32.737 31.823 0.042 0.000 1.043 197 V HN 0.905 nan 8.190 nan 0.000 0.474 198 P HA 0.010 nan 4.420 nan 0.000 0.221 198 P C 0.240 177.569 177.300 0.048 0.000 1.155 198 P CA 0.760 63.881 63.100 0.036 0.000 0.812 198 P CB 0.453 32.169 31.700 0.027 0.000 0.801 199 E N -2.277 117.965 120.200 0.070 0.000 2.445 199 E HA 0.565 4.915 4.350 0.001 0.000 0.279 199 E C -1.680 175.024 176.600 0.175 0.000 1.018 199 E CA -1.002 55.454 56.400 0.093 0.000 0.816 199 E CB 1.194 30.923 29.700 0.049 0.000 1.356 199 E HN -0.137 nan 8.360 nan 0.000 0.462 200 F N 0.996 120.942 119.950 -0.007 0.000 2.630 200 F HA 0.362 4.889 4.527 0.000 0.000 0.325 200 F C -1.187 174.608 175.800 -0.007 0.000 1.184 200 F CA -0.685 57.310 58.000 -0.008 0.000 1.011 200 F CB 2.046 41.040 39.000 -0.010 0.000 1.268 200 F HN 0.475 nan 8.300 nan 0.000 0.480 201 K N 6.593 126.785 120.400 -0.346 0.000 2.250 201 K HA 0.341 4.661 4.320 0.001 0.000 0.285 201 K C -0.845 175.650 176.600 -0.175 0.000 1.097 201 K CA -0.457 55.711 56.287 -0.199 0.000 0.913 201 K CB 0.510 32.889 32.500 -0.202 0.000 1.179 201 K HN 0.737 nan 8.250 nan 0.000 0.462 202 L N 6.125 127.385 121.223 0.061 0.000 2.466 202 L HA 0.206 4.547 4.340 0.001 0.000 0.248 202 L C 0.736 177.637 176.870 0.051 0.000 1.240 202 L CA 0.783 55.705 54.840 0.137 0.000 1.180 202 L CB -0.140 42.041 42.059 0.204 0.000 1.413 202 L HN 1.031 nan 8.230 nan 0.000 0.406 203 G N 1.675 110.476 108.800 0.003 0.000 2.677 203 G HA2 -0.426 3.534 3.960 0.001 0.000 0.321 203 G HA3 -0.426 3.534 3.960 0.001 0.000 0.321 203 G C 0.851 175.748 174.900 -0.005 0.000 1.181 203 G CA 0.530 45.627 45.100 -0.004 0.000 0.965 203 G HN 0.454 nan 8.290 nan 0.000 0.548 204 D N 1.152 121.555 120.400 0.005 0.000 2.234 204 D HA 0.089 4.729 4.640 0.001 0.000 0.205 204 D C 1.531 177.837 176.300 0.009 0.000 0.962 204 D CA 1.249 55.251 54.000 0.003 0.000 0.855 204 D CB 0.104 40.907 40.800 0.005 0.000 0.951 204 D HN 0.444 nan 8.370 nan 0.000 0.500 205 Q N 0.784 120.596 119.800 0.020 0.000 2.279 205 Q HA 0.206 4.547 4.340 0.001 0.000 0.256 205 Q C -0.963 175.058 176.000 0.036 0.000 0.937 205 Q CA -0.154 55.666 55.803 0.028 0.000 0.933 205 Q CB 1.100 29.860 28.738 0.037 0.000 1.189 205 Q HN -0.284 nan 8.270 nan 0.000 0.417 206 S N 4.590 120.308 115.700 0.029 0.000 2.465 206 S HA 0.427 4.897 4.470 0.001 0.000 0.279 206 S C -0.642 173.989 174.600 0.051 0.000 1.201 206 S CA -0.556 57.664 58.200 0.033 0.000 1.053 206 S CB 0.183 63.393 63.200 0.017 0.000 0.953 206 S HN 0.578 nan 8.310 nan 0.000 0.488 207 L N 4.264 125.538 121.223 0.085 0.000 2.280 207 L HA 0.473 4.814 4.340 0.001 0.000 0.287 207 L C 0.585 177.503 176.870 0.081 0.000 1.023 207 L CA -0.604 54.289 54.840 0.089 0.000 0.819 207 L CB 1.238 43.374 42.059 0.128 0.000 1.212 207 L HN 0.595 nan 8.230 nan 0.000 0.420 208 T N -0.047 114.538 114.554 0.051 0.000 2.888 208 T HA 0.713 5.064 4.350 0.001 0.000 0.284 208 T C 0.104 174.824 174.700 0.032 0.000 1.017 208 T CA -0.831 61.294 62.100 0.041 0.000 1.022 208 T CB 1.971 70.856 68.868 0.027 0.000 1.013 208 T HN 0.598 nan 8.240 nan 0.000 0.465 209 A N 3.016 125.854 122.820 0.030 0.000 2.524 209 A HA 0.418 4.738 4.320 0.001 0.000 0.250 209 A C 1.360 178.952 177.584 0.013 0.000 1.078 209 A CA -0.577 51.472 52.037 0.019 0.000 0.761 209 A CB -0.492 18.520 19.000 0.020 0.000 1.012 209 A HN 0.959 nan 8.150 nan 0.000 0.500 210 L N 2.665 123.893 121.223 0.008 0.000 2.109 210 L HA 0.128 4.469 4.340 0.001 0.000 0.207 210 L C 1.577 178.450 176.870 0.005 0.000 1.086 210 L CA 1.345 56.188 54.840 0.005 0.000 0.760 210 L CB -0.479 41.581 42.059 0.002 0.000 0.910 210 L HN 0.827 nan 8.230 nan 0.000 0.437 211 G N -2.362 106.441 108.800 0.004 0.000 2.846 211 G HA2 0.383 4.344 3.960 0.001 0.000 0.299 211 G HA3 0.383 4.344 3.960 0.001 0.000 0.299 211 G C -1.510 173.393 174.900 0.005 0.000 1.242 211 G CA -0.477 44.625 45.100 0.004 0.000 0.800 211 G HN -0.229 nan 8.290 nan 0.000 0.538 212 Q N -0.419 119.384 119.800 0.005 0.000 2.214 212 Q HA 0.527 4.867 4.340 0.001 0.000 0.251 212 Q C 0.582 176.586 176.000 0.007 0.000 0.936 212 Q CA 0.363 56.171 55.803 0.007 0.000 0.894 212 Q CB 1.425 30.167 28.738 0.007 0.000 1.252 212 Q HN 1.818 nan 8.270 nan 0.000 0.448 213 G N 0.927 109.735 108.800 0.012 0.000 2.164 213 G HA2 -0.272 3.688 3.960 0.001 0.000 0.212 213 G HA3 -0.272 3.688 3.960 0.001 0.000 0.212 213 G C 0.683 175.584 174.900 0.003 0.000 1.031 213 G CA 0.554 45.662 45.100 0.014 0.000 0.730 213 G HN 0.646 nan 8.290 nan 0.000 0.501 214 T N -2.847 111.707 114.554 0.000 0.000 2.951 214 T HA 0.177 4.527 4.350 0.001 0.000 0.268 214 T C 2.439 177.125 174.700 -0.023 0.000 1.073 214 T CA 1.650 63.743 62.100 -0.012 0.000 1.134 214 T CB -0.094 68.770 68.868 -0.007 0.000 0.884 214 T HN 1.162 nan 8.240 nan 0.000 0.479 215 G N 1.420 110.210 108.800 -0.016 0.000 2.422 215 G HA2 0.055 4.015 3.960 0.001 0.000 0.218 215 G HA3 0.055 4.015 3.960 0.001 0.000 0.218 215 G C 1.308 176.170 174.900 -0.064 0.000 1.140 215 G CA 0.205 45.283 45.100 -0.036 0.000 0.775 215 G HN 0.541 nan 8.290 nan 0.000 0.545 216 L N 1.365 122.561 121.223 -0.045 0.000 2.629 216 L HA 0.200 4.540 4.340 0.001 0.000 0.230 216 L C 0.418 177.249 176.870 -0.065 0.000 1.151 216 L CA -0.514 54.287 54.840 -0.065 0.000 0.924 216 L CB 0.291 42.340 42.059 -0.017 0.000 1.137 216 L HN -0.078 nan 8.230 nan 0.000 0.457 217 V N 0.926 120.807 119.914 -0.055 0.000 2.599 217 V HA 0.204 4.324 4.120 0.001 0.000 0.300 217 V C 1.282 177.346 176.094 -0.049 0.000 1.034 217 V CA 1.346 63.616 62.300 -0.050 0.000 1.115 217 V CB 0.656 32.448 31.823 -0.051 0.000 0.934 217 V HN 0.666 nan 8.190 nan 0.000 0.485 218 G N 4.129 112.910 108.800 -0.032 0.000 2.284 218 G HA2 -0.176 3.784 3.960 0.001 0.000 0.201 218 G HA3 -0.176 3.784 3.960 0.001 0.000 0.201 218 G C -0.186 174.735 174.900 0.036 0.000 0.998 218 G CA -0.068 45.033 45.100 0.002 0.000 0.651 218 G HN 0.673 nan 8.290 nan 0.000 0.489 219 L N 3.328 124.528 121.223 -0.038 0.000 2.455 219 L HA 0.569 4.909 4.340 0.001 0.000 0.272 219 L C -1.513 175.313 176.870 -0.073 0.000 1.174 219 L CA -1.279 53.498 54.840 -0.106 0.000 0.869 219 L CB 0.125 42.105 42.059 -0.132 0.000 1.130 219 L HN 0.059 nan 8.230 nan 0.000 0.474 220 P HA 0.289 nan 4.420 nan 0.000 0.275 220 P C 0.182 177.415 177.300 -0.111 0.000 1.227 220 P CA -0.269 62.794 63.100 -0.062 0.000 0.781 220 P CB 1.034 32.714 31.700 -0.034 0.000 0.906 221 G N 1.013 109.737 108.800 -0.127 0.000 2.939 221 G HA2 -0.002 3.959 3.960 0.001 0.000 0.216 221 G HA3 -0.002 3.959 3.960 0.001 0.000 0.216 221 G C 0.233 174.894 174.900 -0.398 0.000 1.125 221 G CA -0.158 44.817 45.100 -0.208 0.000 0.766 221 G HN 0.621 nan 8.290 nan 0.000 0.541 222 D N -0.024 120.195 120.400 -0.302 0.000 2.380 222 D HA 0.118 4.759 4.640 0.001 0.000 0.254 222 D C -0.231 175.776 176.300 -0.489 0.000 1.288 222 D CA -0.317 53.474 54.000 -0.349 0.000 1.008 222 D CB 0.560 41.321 40.800 -0.066 0.000 1.099 222 D HN 0.070 nan 8.370 nan 0.000 0.537 223 F N -1.051 118.929 119.950 0.049 0.000 2.668 223 F HA 0.113 4.640 4.527 0.000 0.000 0.301 223 F C 0.894 176.730 175.800 0.060 0.000 1.106 223 F CA -0.674 57.357 58.000 0.052 0.000 1.289 223 F CB 0.131 39.158 39.000 0.046 0.000 1.006 223 F HN 0.192 nan 8.300 nan 0.000 0.535 224 T N -2.208 112.448 114.554 0.171 0.000 2.900 224 T HA 0.091 4.441 4.350 0.001 0.000 0.307 224 T C -1.648 173.149 174.700 0.162 0.000 1.065 224 T CA -1.382 60.805 62.100 0.144 0.000 1.105 224 T CB 1.196 70.129 68.868 0.109 0.000 0.979 224 T HN -0.141 nan 8.240 nan 0.000 0.544 225 P HA -0.151 nan 4.420 nan 0.000 0.216 225 P C 1.710 179.197 177.300 0.313 0.000 1.154 225 P CA 1.792 65.018 63.100 0.210 0.000 0.865 225 P CB -0.299 31.518 31.700 0.195 0.000 0.789 226 A N -0.817 122.207 122.820 0.340 0.000 1.858 226 A HA -0.182 4.139 4.320 0.001 0.000 0.216 226 A C 2.398 180.187 177.584 0.341 0.000 1.190 226 A CA 2.329 54.635 52.037 0.448 0.000 0.617 226 A CB -1.553 17.673 19.000 0.376 0.000 0.827 226 A HN 0.130 nan 8.150 nan 0.000 0.443 227 S N -0.565 115.259 115.700 0.206 0.000 2.382 227 S HA -0.143 4.327 4.470 0.001 0.000 0.228 227 S C 2.070 176.718 174.600 0.079 0.000 1.027 227 S CA 1.328 59.587 58.200 0.099 0.000 0.991 227 S CB -0.310 62.909 63.200 0.032 0.000 0.823 227 S HN 0.561 nan 8.310 nan 0.000 0.469 228 R N -0.239 120.332 120.500 0.119 0.000 2.092 228 R HA -0.030 4.310 4.340 0.001 0.000 0.231 228 R C 2.037 178.406 176.300 0.114 0.000 1.119 228 R CA 1.280 57.437 56.100 0.096 0.000 0.970 228 R CB -0.445 29.928 30.300 0.122 0.000 0.864 228 R HN 0.389 nan 8.270 nan 0.000 0.440 229 F N 1.481 121.462 119.950 0.052 0.000 2.095 229 F HA -0.190 4.338 4.527 0.001 0.000 0.298 229 F C 1.966 177.799 175.800 0.055 0.000 1.104 229 F CA 1.472 59.496 58.000 0.040 0.000 1.232 229 F CB -0.131 38.906 39.000 0.061 0.000 0.987 229 F HN -0.129 nan 8.300 nan 0.000 0.475 230 I N -0.079 120.685 120.570 0.323 0.000 2.202 230 I HA -0.283 3.887 4.170 0.001 0.000 0.242 230 I C 2.558 178.771 176.117 0.162 0.000 1.091 230 I CA 1.264 62.693 61.300 0.214 0.000 1.368 230 I CB -0.562 37.363 38.000 -0.124 0.000 1.058 230 I HN 0.003 nan 8.210 nan 0.000 0.410 231 R N 0.160 120.684 120.500 0.041 0.000 2.080 231 R HA -0.155 4.185 4.340 0.001 0.000 0.236 231 R C 2.415 178.729 176.300 0.023 0.000 1.137 231 R CA 1.601 57.714 56.100 0.022 0.000 0.943 231 R CB -0.886 29.397 30.300 -0.028 0.000 0.846 231 R HN 0.264 nan 8.270 nan 0.000 0.431 232 V N 1.073 120.958 119.914 -0.048 0.000 2.515 232 V HA -0.188 3.933 4.120 0.001 0.000 0.250 232 V C 2.217 178.217 176.094 -0.157 0.000 1.058 232 V CA 1.882 64.108 62.300 -0.123 0.000 1.064 232 V CB -0.313 31.400 31.823 -0.184 0.000 0.675 232 V HN 0.407 nan 8.190 nan 0.000 0.461 233 A N -0.747 121.964 122.820 -0.182 0.000 1.873 233 A HA -0.111 4.209 4.320 0.001 0.000 0.215 233 A C 1.968 179.441 177.584 -0.185 0.000 1.186 233 A CA 1.990 53.879 52.037 -0.247 0.000 0.616 233 A CB -0.776 18.041 19.000 -0.305 0.000 0.823 233 A HN 0.549 nan 8.150 nan 0.000 0.442 234 F N -0.130 119.814 119.950 -0.010 0.000 2.234 234 F HA 0.030 4.557 4.527 0.001 0.000 0.296 234 F C 2.089 177.912 175.800 0.037 0.000 1.089 234 F CA 0.919 58.983 58.000 0.107 0.000 1.343 234 F CB -0.335 38.761 39.000 0.161 0.000 1.040 234 F HN 0.071 nan 8.300 nan 0.000 0.498 235 L N -0.302 121.000 121.223 0.132 0.000 2.042 235 L HA -0.246 4.094 4.340 0.001 0.000 0.210 235 L C 2.658 179.469 176.870 -0.099 0.000 1.076 235 L CA 1.421 56.251 54.840 -0.015 0.000 0.749 235 L CB -0.598 41.447 42.059 -0.023 0.000 0.893 235 L HN 0.068 nan 8.230 nan 0.000 0.432 236 R N 0.450 120.893 120.500 -0.095 0.000 2.082 236 R HA -0.254 4.086 4.340 0.001 0.000 0.234 236 R C 2.051 178.282 176.300 -0.114 0.000 1.136 236 R CA 2.433 58.466 56.100 -0.112 0.000 0.935 236 R CB -0.410 29.816 30.300 -0.123 0.000 0.842 236 R HN 0.291 nan 8.270 nan 0.000 0.430 237 D N -0.345 119.993 120.400 -0.104 0.000 2.116 237 D HA -0.192 4.449 4.640 0.001 0.000 0.193 237 D C 1.740 177.945 176.300 -0.159 0.000 0.998 237 D CA 1.973 55.927 54.000 -0.077 0.000 0.836 237 D CB -0.124 40.669 40.800 -0.011 0.000 0.951 237 D HN 0.431 nan 8.370 nan 0.000 0.449 238 A N -0.045 122.528 122.820 -0.411 0.000 1.940 238 A HA -0.183 4.138 4.320 0.001 0.000 0.219 238 A C 2.328 179.697 177.584 -0.358 0.000 1.176 238 A CA 1.710 53.273 52.037 -0.790 0.000 0.631 238 A CB -0.738 17.532 19.000 -1.217 0.000 0.814 238 A HN 0.434 nan 8.150 nan 0.000 0.446 239 M N -0.540 118.921 119.600 -0.231 0.000 2.200 239 M HA -0.070 4.410 4.480 0.001 0.000 0.265 239 M C 1.561 177.806 176.300 -0.092 0.000 1.066 239 M CA 1.334 56.551 55.300 -0.137 0.000 1.127 239 M CB -0.147 32.392 32.600 -0.100 0.000 1.379 239 M HN 0.359 nan 8.290 nan 0.000 0.420 240 I N -0.006 120.515 120.570 -0.082 0.000 2.286 240 I HA -0.229 3.942 4.170 0.001 0.000 0.245 240 I C 2.101 178.197 176.117 -0.034 0.000 1.104 240 I CA 1.365 62.638 61.300 -0.045 0.000 1.397 240 I CB -1.406 36.577 38.000 -0.029 0.000 1.072 240 I HN 0.304 nan 8.210 nan 0.000 0.417 241 K N 0.738 121.113 120.400 -0.042 0.000 2.057 241 K HA -0.130 4.190 4.320 0.001 0.000 0.207 241 K C 1.702 178.295 176.600 -0.011 0.000 1.049 241 K CA 1.316 57.598 56.287 -0.007 0.000 0.931 241 K CB 0.064 32.583 32.500 0.032 0.000 0.714 241 K HN 0.356 nan 8.250 nan 0.000 0.440 242 N N -0.179 118.495 118.700 -0.043 0.000 2.463 242 N HA -0.014 4.727 4.740 0.001 0.000 0.183 242 N C -0.305 175.185 175.510 -0.033 0.000 1.064 242 N CA 0.693 53.724 53.050 -0.032 0.000 0.879 242 N CB 0.762 39.222 38.487 -0.044 0.000 1.148 242 N HN 0.071 nan 8.380 nan 0.000 0.451 243 D N 0.445 120.817 120.400 -0.046 0.000 2.879 243 D HA 0.075 4.715 4.640 0.001 0.000 0.351 243 D C 0.706 176.986 176.300 -0.033 0.000 1.239 243 D CA -0.087 53.890 54.000 -0.039 0.000 0.771 243 D CB 1.269 42.040 40.800 -0.049 0.000 1.176 243 D HN 0.043 nan 8.370 nan 0.000 0.496 244 K N 0.511 120.896 120.400 -0.025 0.000 2.211 244 K HA -0.084 4.236 4.320 0.001 0.000 0.203 244 K C 0.530 177.120 176.600 -0.018 0.000 1.050 244 K CA 0.846 57.122 56.287 -0.019 0.000 0.945 244 K CB 0.392 32.884 32.500 -0.013 0.000 0.732 244 K HN 0.102 nan 8.250 nan 0.000 0.451 245 D N -0.337 120.053 120.400 -0.017 0.000 2.339 245 D HA 0.020 4.660 4.640 0.001 0.000 0.217 245 D C 0.614 176.905 176.300 -0.016 0.000 1.050 245 D CA 0.383 54.374 54.000 -0.015 0.000 0.856 245 D CB 0.735 41.528 40.800 -0.013 0.000 0.922 245 D HN 0.023 nan 8.370 nan 0.000 0.518 246 S N 0.180 115.870 115.700 -0.017 0.000 2.559 246 S HA 0.145 4.616 4.470 0.001 0.000 0.226 246 S C 0.781 175.376 174.600 -0.008 0.000 1.000 246 S CA -0.412 57.779 58.200 -0.015 0.000 0.948 246 S CB 1.016 64.203 63.200 -0.021 0.000 0.870 246 S HN 0.125 nan 8.310 nan 0.000 0.497 247 I N 4.911 125.477 120.570 -0.007 0.000 2.587 247 I HA 0.191 4.361 4.170 0.001 0.000 0.284 247 I C 0.133 176.255 176.117 0.008 0.000 1.134 247 I CA 0.407 61.711 61.300 0.006 0.000 1.410 247 I CB -0.750 37.251 38.000 0.002 0.000 1.392 247 I HN 0.276 nan 8.210 nan 0.000 0.545 248 D N 5.087 125.503 120.400 0.027 0.000 2.759 248 D HA 0.126 4.766 4.640 0.001 0.000 0.321 248 D C 0.631 176.953 176.300 0.035 0.000 1.267 248 D CA -0.787 53.220 54.000 0.011 0.000 0.933 248 D CB 0.893 41.690 40.800 -0.006 0.000 1.431 248 D HN 0.162 nan 8.370 nan 0.000 0.504 249 L N 0.352 121.560 121.223 -0.025 0.000 2.010 249 L HA -0.108 4.233 4.340 0.001 0.000 0.219 249 L C 2.060 179.026 176.870 0.160 0.000 1.077 249 L CA 1.886 56.700 54.840 -0.043 0.000 0.773 249 L CB -0.756 41.147 42.059 -0.260 0.000 0.892 249 L HN 0.662 nan 8.230 nan 0.000 0.436 250 I N -1.081 119.558 120.570 0.116 0.000 2.676 250 I HA -0.173 3.998 4.170 0.001 0.000 0.259 250 I C 2.076 178.378 176.117 0.309 0.000 1.194 250 I CA 0.690 62.094 61.300 0.173 0.000 1.473 250 I CB -0.209 37.811 38.000 0.033 0.000 1.096 250 I HN 0.352 nan 8.210 nan 0.000 0.443 251 E N 0.399 120.766 120.200 0.277 0.000 2.110 251 E HA -0.275 4.075 4.350 0.001 0.000 0.193 251 E C 1.965 178.696 176.600 0.218 0.000 0.988 251 E CA 1.222 57.778 56.400 0.260 0.000 0.804 251 E CB -0.528 29.251 29.700 0.132 0.000 0.745 251 E HN 0.536 nan 8.360 nan 0.000 0.458 252 F N 0.560 120.539 119.950 0.048 0.000 2.126 252 F HA -0.234 4.293 4.527 0.000 0.000 0.299 252 F C 1.941 177.639 175.800 -0.171 0.000 1.096 252 F CA 1.364 59.306 58.000 -0.096 0.000 1.255 252 F CB -0.205 38.675 39.000 -0.201 0.000 0.997 252 F HN -0.090 nan 8.300 nan 0.000 0.479 253 F N -0.860 119.173 119.950 0.137 0.000 2.234 253 F HA -0.138 4.389 4.527 0.001 0.000 0.296 253 F C 2.687 178.423 175.800 -0.106 0.000 1.089 253 F CA 1.367 59.364 58.000 -0.005 0.000 1.343 253 F CB -0.954 37.994 39.000 -0.087 0.000 1.040 253 F HN 0.007 nan 8.300 nan 0.000 0.498 254 H N 0.083 119.244 119.070 0.152 0.000 2.352 254 H HA -0.124 4.432 4.556 0.000 0.000 0.299 254 H C 2.421 177.742 175.328 -0.012 0.000 1.097 254 H CA 1.937 58.018 56.048 0.055 0.000 1.311 254 H CB -0.540 29.241 29.762 0.032 0.000 1.377 254 H HN 0.280 nan 8.280 nan 0.000 0.504 255 I N 0.481 121.076 120.570 0.042 0.000 2.202 255 I HA -0.247 3.923 4.170 0.001 0.000 0.242 255 I C 2.444 178.497 176.117 -0.107 0.000 1.091 255 I CA 0.971 62.227 61.300 -0.072 0.000 1.368 255 I CB -0.226 37.667 38.000 -0.178 0.000 1.058 255 I HN 0.100 nan 8.210 nan 0.000 0.410 256 L N 0.211 121.330 121.223 -0.173 0.000 2.291 256 L HA -0.108 4.233 4.340 0.001 0.000 0.214 256 L C 2.054 178.909 176.870 -0.024 0.000 1.120 256 L CA 1.043 55.794 54.840 -0.148 0.000 0.799 256 L CB -0.691 41.221 42.059 -0.245 0.000 0.925 256 L HN 0.346 nan 8.230 nan 0.000 0.446 257 N N 0.167 118.877 118.700 0.018 0.000 2.223 257 N HA -0.222 4.518 4.740 0.001 0.000 0.185 257 N C 1.669 177.226 175.510 0.078 0.000 1.016 257 N CA 0.856 53.941 53.050 0.059 0.000 0.863 257 N CB -0.088 38.437 38.487 0.062 0.000 0.983 257 N HN 0.396 nan 8.380 nan 0.000 0.429 258 N N 1.517 120.253 118.700 0.059 0.000 2.244 258 N HA -0.106 4.635 4.740 0.001 0.000 0.183 258 N C 1.387 176.947 175.510 0.084 0.000 1.016 258 N CA 1.198 54.284 53.050 0.060 0.000 0.866 258 N CB 0.284 38.785 38.487 0.023 0.000 0.980 258 N HN 0.100 nan 8.380 nan 0.000 0.430 259 V N -1.681 118.281 119.914 0.079 0.000 3.514 259 V HA 0.526 4.647 4.120 0.001 0.000 0.301 259 V C 0.705 176.932 176.094 0.222 0.000 1.346 259 V CA -0.419 61.959 62.300 0.129 0.000 1.156 259 V CB -0.530 31.325 31.823 0.054 0.000 1.029 259 V HN 0.246 nan 8.190 nan 0.000 0.428 260 A N 1.270 124.210 122.820 0.201 0.000 2.363 260 A HA 0.702 5.023 4.320 0.001 0.000 0.270 260 A C 0.176 177.857 177.584 0.161 0.000 1.121 260 A CA -0.424 51.711 52.037 0.163 0.000 0.800 260 A CB 0.226 19.297 19.000 0.119 0.000 1.052 260 A HN 0.527 nan 8.150 nan 0.000 0.493 261 M N 2.307 121.904 119.600 -0.004 0.000 2.233 261 M HA 0.282 4.762 4.480 0.001 0.000 0.350 261 M C -0.532 175.691 176.300 -0.127 0.000 1.176 261 M CA 0.021 55.115 55.300 -0.343 0.000 1.150 261 M CB 0.954 33.374 32.600 -0.300 0.000 1.530 261 M HN 0.403 nan 8.290 nan 0.000 0.459 262 V N 2.843 122.605 119.914 -0.252 0.000 2.581 262 V HA 0.397 4.517 4.120 0.001 0.000 0.303 262 V C 0.236 176.318 176.094 -0.020 0.000 1.041 262 V CA -0.986 61.328 62.300 0.023 0.000 0.907 262 V CB 1.709 33.556 31.823 0.040 0.000 0.994 262 V HN 0.780 nan 8.190 nan 0.000 0.442 263 R N 1.874 122.432 120.500 0.097 0.000 2.480 263 R HA 0.362 4.703 4.340 0.001 0.000 0.303 263 R C 1.234 177.532 176.300 -0.003 0.000 0.985 263 R CA 1.358 57.449 56.100 -0.014 0.000 1.051 263 R CB -0.210 30.104 30.300 0.023 0.000 0.935 263 R HN 1.167 nan 8.270 nan 0.000 0.410 264 G N 1.793 110.573 108.800 -0.034 0.000 2.313 264 G HA2 -0.330 3.631 3.960 0.001 0.000 0.215 264 G HA3 -0.330 3.631 3.960 0.001 0.000 0.215 264 G C 0.663 175.557 174.900 -0.011 0.000 1.023 264 G CA 0.280 45.373 45.100 -0.011 0.000 0.626 264 G HN 0.658 nan 8.290 nan 0.000 0.503 265 S N -0.375 115.307 115.700 -0.030 0.000 2.528 265 S HA 0.369 4.840 4.470 0.001 0.000 0.219 265 S C 0.717 175.305 174.600 -0.020 0.000 0.985 265 S CA 1.265 59.464 58.200 -0.003 0.000 0.914 265 S CB 0.455 63.678 63.200 0.038 0.000 0.776 265 S HN 0.644 nan 8.310 nan 0.000 0.526 266 T N 3.813 118.315 114.554 -0.086 0.000 2.977 266 T HA 0.422 4.772 4.350 0.001 0.000 0.346 266 T C -0.730 173.949 174.700 -0.034 0.000 1.140 266 T CA -0.648 61.415 62.100 -0.062 0.000 1.040 266 T CB 0.626 69.408 68.868 -0.144 0.000 1.046 266 T HN 0.098 nan 8.240 nan 0.000 0.494 267 R N 2.788 123.286 120.500 -0.002 0.000 2.295 267 R HA 0.416 4.756 4.340 0.001 0.000 0.324 267 R C 0.735 177.041 176.300 0.011 0.000 0.968 267 R CA -0.558 55.543 56.100 0.002 0.000 0.837 267 R CB 0.912 31.217 30.300 0.008 0.000 1.133 267 R HN 0.713 nan 8.270 nan 0.000 0.450 268 T N -2.078 112.484 114.554 0.012 0.000 2.802 268 T HA 0.023 4.374 4.350 0.001 0.000 0.305 268 T C 1.787 176.495 174.700 0.015 0.000 1.053 268 T CA -0.486 61.625 62.100 0.019 0.000 1.058 268 T CB 0.723 69.609 68.868 0.029 0.000 0.988 268 T HN 0.376 nan 8.240 nan 0.000 0.539 269 V N -1.437 118.485 119.914 0.013 0.000 2.720 269 V HA -0.017 4.103 4.120 0.001 0.000 0.256 269 V C 1.488 177.585 176.094 0.006 0.000 1.082 269 V CA 1.285 63.590 62.300 0.008 0.000 1.101 269 V CB -1.294 30.531 31.823 0.003 0.000 0.693 269 V HN 0.857 nan 8.190 nan 0.000 0.479 270 E N 0.344 120.549 120.200 0.007 0.000 2.320 270 E HA 0.211 4.561 4.350 0.001 0.000 0.189 270 E C 0.364 176.969 176.600 0.008 0.000 1.100 270 E CA 0.077 56.480 56.400 0.004 0.000 1.009 270 E CB -0.584 29.117 29.700 0.001 0.000 1.145 270 E HN 0.759 nan 8.360 nan 0.000 0.454 271 E N 0.627 120.832 120.200 0.009 0.000 2.269 271 E HA -0.276 4.074 4.350 0.001 0.000 0.223 271 E C -0.659 175.947 176.600 0.010 0.000 1.244 271 E CA 0.666 57.071 56.400 0.009 0.000 0.713 271 E CB -0.888 28.817 29.700 0.007 0.000 1.178 271 E HN 0.241 nan 8.360 nan 0.000 0.370 272 K N -0.068 120.340 120.400 0.013 0.000 2.318 272 K HA 0.475 4.795 4.320 0.001 0.000 0.249 272 K C -0.458 176.144 176.600 0.003 0.000 0.942 272 K CA -0.805 55.491 56.287 0.015 0.000 0.808 272 K CB 1.902 34.423 32.500 0.034 0.000 1.189 272 K HN -0.129 nan 8.250 nan 0.000 0.428 273 S N 1.650 117.341 115.700 -0.015 0.000 2.474 273 S HA 0.045 4.515 4.470 0.001 0.000 0.276 273 S C -0.612 173.947 174.600 -0.069 0.000 1.227 273 S CA -0.368 57.804 58.200 -0.047 0.000 1.050 273 S CB 0.411 63.571 63.200 -0.066 0.000 0.939 273 S HN 0.412 nan 8.310 nan 0.000 0.490 274 D N 3.246 123.602 120.400 -0.073 0.000 2.317 274 D HA 0.426 5.066 4.640 0.001 0.000 0.252 274 D C -0.570 175.642 176.300 -0.145 0.000 1.174 274 D CA -0.113 53.837 54.000 -0.084 0.000 0.866 274 D CB 0.348 41.115 40.800 -0.055 0.000 1.127 274 D HN 0.350 nan 8.370 nan 0.000 0.467 275 L N 1.520 122.646 121.223 -0.161 0.000 2.333 275 L HA 0.478 4.819 4.340 0.001 0.000 0.263 275 L C 0.384 177.214 176.870 -0.068 0.000 1.014 275 L CA -1.133 53.587 54.840 -0.198 0.000 0.820 275 L CB 1.841 43.590 42.059 -0.518 0.000 1.352 275 L HN 0.069 nan 8.230 nan 0.000 0.421 276 T N 1.401 115.993 114.554 0.064 0.000 2.978 276 T HA 0.048 4.399 4.350 0.001 0.000 0.278 276 T C 1.028 175.855 174.700 0.211 0.000 0.945 276 T CA -0.296 61.870 62.100 0.111 0.000 1.070 276 T CB 0.322 69.272 68.868 0.137 0.000 0.948 276 T HN 0.482 nan 8.240 nan 0.000 0.617 277 Q N 1.905 121.780 119.800 0.125 0.000 2.030 277 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 277 Q C 0.470 176.751 176.000 0.468 0.000 0.986 277 Q CA 1.570 57.531 55.803 0.263 0.000 0.843 277 Q CB -0.062 28.812 28.738 0.227 0.000 0.904 277 Q HN 0.924 nan 8.270 nan 0.000 0.420 278 Y N -3.290 117.213 120.300 0.339 0.000 2.562 278 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 278 Y C -1.052 175.023 175.900 0.291 0.000 1.045 278 Y CA -1.214 57.108 58.100 0.370 0.000 1.028 278 Y CB 1.236 40.019 38.460 0.539 0.000 1.297 278 Y HN -0.339 nan 8.280 nan 0.000 0.463 279 T N 2.878 117.715 114.554 0.473 0.000 2.815 279 T HA 0.514 4.864 4.350 0.001 0.000 0.289 279 T C -0.708 174.248 174.700 0.427 0.000 1.000 279 T CA -0.793 61.499 62.100 0.321 0.000 0.958 279 T CB 0.685 69.698 68.868 0.242 0.000 0.944 279 T HN 0.843 nan 8.240 nan 0.000 0.442 280 S N 1.443 117.337 115.700 0.322 0.000 2.593 280 S HA 0.732 5.203 4.470 0.001 0.000 0.297 280 S C -0.390 174.095 174.600 -0.191 0.000 1.112 280 S CA -0.846 57.420 58.200 0.110 0.000 1.043 280 S CB 1.451 64.720 63.200 0.114 0.000 1.054 280 S HN 0.806 nan 8.310 nan 0.000 0.516 281 C N 4.585 123.652 119.300 -0.388 0.000 2.522 281 C HA 0.609 5.069 4.460 0.001 0.000 0.344 281 C C -0.859 173.906 174.990 -0.376 0.000 1.104 281 C CA -0.543 58.072 59.018 -0.671 0.000 1.317 281 C CB -0.176 26.991 27.740 -0.954 0.000 1.896 281 C HN 1.008 nan 8.230 nan 0.000 0.443 282 M N 5.486 124.906 119.600 -0.299 0.000 2.088 282 M HA 0.292 4.772 4.480 0.001 0.000 0.346 282 M C -0.027 176.292 176.300 0.032 0.000 1.111 282 M CA -0.081 55.188 55.300 -0.053 0.000 1.017 282 M CB 1.139 33.798 32.600 0.099 0.000 1.568 282 M HN 0.682 nan 8.290 nan 0.000 0.445 283 C N 6.076 125.442 119.300 0.111 0.000 2.383 283 C HA 0.258 4.719 4.460 0.001 0.000 0.350 283 C C 1.626 176.680 174.990 0.106 0.000 1.173 283 C CA -0.486 58.608 59.018 0.127 0.000 1.645 283 C CB -1.354 26.518 27.740 0.221 0.000 2.221 283 C HN 1.042 nan 8.230 nan 0.000 0.528 284 L N 3.492 124.783 121.223 0.113 0.000 2.017 284 L HA -0.104 4.237 4.340 0.001 0.000 0.208 284 L C 2.465 179.372 176.870 0.062 0.000 1.073 284 L CA 1.659 56.554 54.840 0.091 0.000 0.745 284 L CB -0.437 41.675 42.059 0.088 0.000 0.894 284 L HN 0.620 nan 8.230 nan 0.000 0.432 285 E N 0.411 120.658 120.200 0.078 0.000 2.077 285 E HA -0.200 4.151 4.350 0.001 0.000 0.193 285 E C 2.021 178.645 176.600 0.039 0.000 0.989 285 E CA 1.302 57.736 56.400 0.056 0.000 0.800 285 E CB 0.006 29.748 29.700 0.070 0.000 0.746 285 E HN 0.342 nan 8.360 nan 0.000 0.452 286 K N -1.281 119.148 120.400 0.049 0.000 2.393 286 K HA 0.162 4.483 4.320 0.001 0.000 0.193 286 K C 0.841 177.452 176.600 0.019 0.000 1.026 286 K CA 0.471 56.779 56.287 0.035 0.000 1.064 286 K CB 0.705 33.236 32.500 0.052 0.000 0.833 286 K HN 0.226 nan 8.250 nan 0.000 0.521 287 G N 2.182 110.999 108.800 0.028 0.000 2.203 287 G HA2 -0.271 3.690 3.960 0.001 0.000 0.263 287 G HA3 -0.271 3.690 3.960 0.001 0.000 0.263 287 G C 0.008 174.905 174.900 -0.005 0.000 1.012 287 G CA 0.126 45.241 45.100 0.025 0.000 0.749 287 G HN 0.256 nan 8.290 nan 0.000 0.512 288 I N -0.306 120.235 120.570 -0.048 0.000 2.331 288 I HA 0.378 4.548 4.170 0.001 0.000 0.292 288 I C 0.112 176.103 176.117 -0.211 0.000 0.998 288 I CA -1.150 60.024 61.300 -0.211 0.000 1.267 288 I CB 1.197 38.952 38.000 -0.408 0.000 1.386 288 I HN 0.109 nan 8.210 nan 0.000 0.476 289 Y N 7.490 127.608 120.300 -0.303 0.000 2.504 289 Y HA 0.386 4.937 4.550 0.001 0.000 0.339 289 Y C -0.946 174.864 175.900 -0.151 0.000 0.974 289 Y CA -0.496 57.514 58.100 -0.149 0.000 1.232 289 Y CB 0.233 38.648 38.460 -0.074 0.000 1.108 289 Y HN 0.351 nan 8.280 nan 0.000 0.509 290 Y N 6.022 126.246 120.300 -0.126 0.000 2.310 290 Y HA 0.417 4.968 4.550 0.001 0.000 0.326 290 Y C -0.665 175.266 175.900 0.053 0.000 1.151 290 Y CA -0.454 57.649 58.100 0.005 0.000 1.195 290 Y CB 0.897 39.378 38.460 0.034 0.000 1.210 290 Y HN 0.553 nan 8.280 nan 0.000 0.483 291 Y N 0.912 121.314 120.300 0.169 0.000 2.565 291 Y HA 0.554 5.105 4.550 0.001 0.000 0.330 291 Y C -1.797 174.208 175.900 0.174 0.000 1.150 291 Y CA -1.753 56.468 58.100 0.201 0.000 1.055 291 Y CB 0.758 39.312 38.460 0.157 0.000 1.337 291 Y HN 0.632 nan 8.280 nan 0.000 0.457 292 N N 0.476 119.245 118.700 0.114 0.000 2.653 292 N HA 0.823 5.564 4.740 0.001 0.000 0.294 292 N C -1.000 174.579 175.510 0.115 0.000 1.305 292 N CA -0.088 52.899 53.050 -0.106 0.000 0.827 292 N CB 1.849 40.281 38.487 -0.092 0.000 1.415 292 N HN 0.963 nan 8.380 nan 0.000 0.546 293 T N -5.225 109.345 114.554 0.027 0.000 2.864 293 T HA 0.289 4.639 4.350 0.001 0.000 0.289 293 T C 0.247 175.040 174.700 0.155 0.000 1.082 293 T CA -0.652 61.542 62.100 0.157 0.000 1.009 293 T CB 0.701 69.570 68.868 0.000 0.000 1.234 293 T HN 0.449 nan 8.240 nan 0.000 0.526 294 Y N 0.845 121.223 120.300 0.129 0.000 2.224 294 Y HA -0.021 4.529 4.550 0.001 0.000 0.289 294 Y C 2.323 178.253 175.900 0.050 0.000 1.146 294 Y CA 1.946 60.098 58.100 0.087 0.000 1.182 294 Y CB -0.095 38.425 38.460 0.099 0.000 0.983 294 Y HN 0.779 nan 8.280 nan 0.000 0.524 295 E N -0.238 120.091 120.200 0.214 0.000 2.051 295 E HA -0.077 4.274 4.350 0.001 0.000 0.189 295 E C 0.259 176.862 176.600 0.006 0.000 0.979 295 E CA 0.876 57.347 56.400 0.118 0.000 0.803 295 E CB -0.043 29.734 29.700 0.128 0.000 0.761 295 E HN 0.139 nan 8.360 nan 0.000 0.451 296 N N 0.971 119.652 118.700 -0.031 0.000 2.518 296 N HA 0.033 4.773 4.740 0.001 0.000 0.254 296 N C -0.285 175.151 175.510 -0.124 0.000 0.979 296 N CA -0.316 52.681 53.050 -0.089 0.000 0.930 296 N CB 0.456 38.875 38.487 -0.114 0.000 1.152 296 N HN 0.003 nan 8.380 nan 0.000 0.505 297 N N 2.691 121.312 118.700 -0.131 0.000 2.467 297 N HA -0.090 4.650 4.740 0.001 0.000 0.184 297 N C 0.052 175.438 175.510 -0.207 0.000 1.106 297 N CA 0.186 53.146 53.050 -0.151 0.000 0.892 297 N CB 0.083 38.481 38.487 -0.148 0.000 0.969 297 N HN 0.642 nan 8.380 nan 0.000 0.454 298 Q N 0.945 120.623 119.800 -0.204 0.000 2.313 298 Q HA 0.180 4.521 4.340 0.001 0.000 0.266 298 Q C -0.393 175.435 176.000 -0.286 0.000 0.989 298 Q CA -0.332 55.333 55.803 -0.230 0.000 0.890 298 Q CB 0.690 29.322 28.738 -0.177 0.000 1.200 298 Q HN 0.261 nan 8.270 nan 0.000 0.396 299 I N 4.570 124.945 120.570 -0.325 0.000 2.517 299 I HA -0.010 4.160 4.170 0.001 0.000 0.285 299 I C 0.098 176.099 176.117 -0.193 0.000 1.106 299 I CA 0.122 61.238 61.300 -0.307 0.000 1.402 299 I CB 0.258 38.026 38.000 -0.386 0.000 1.399 299 I HN 0.506 nan 8.210 nan 0.000 0.535 300 N N 6.033 124.581 118.700 -0.254 0.000 2.421 300 N HA 0.567 5.307 4.740 0.001 0.000 0.285 300 N C -0.669 174.839 175.510 -0.004 0.000 1.027 300 N CA -0.466 52.471 53.050 -0.189 0.000 0.918 300 N CB 2.175 40.432 38.487 -0.384 0.000 1.152 300 N HN 0.609 nan 8.380 nan 0.000 0.485 301 A N 2.618 125.425 122.820 -0.023 0.000 2.304 301 A HA 0.682 5.003 4.320 0.001 0.000 0.323 301 A C -0.223 177.263 177.584 -0.165 0.000 1.195 301 A CA -0.588 51.362 52.037 -0.146 0.000 0.826 301 A CB 0.265 19.153 19.000 -0.186 0.000 1.184 301 A HN 0.674 nan 8.150 nan 0.000 0.496 302 I N 2.529 122.979 120.570 -0.199 0.000 2.466 302 I HA 0.205 4.376 4.170 0.001 0.000 0.279 302 I C -0.812 175.153 176.117 -0.253 0.000 1.033 302 I CA -0.411 60.717 61.300 -0.287 0.000 1.123 302 I CB 1.661 39.420 38.000 -0.402 0.000 1.237 302 I HN 0.555 nan 8.210 nan 0.000 0.460 303 D N 6.863 127.119 120.400 -0.241 0.000 2.295 303 D HA 0.185 4.825 4.640 0.001 0.000 0.248 303 D C 0.986 177.177 176.300 -0.182 0.000 1.154 303 D CA -0.353 53.539 54.000 -0.180 0.000 0.857 303 D CB 1.360 42.075 40.800 -0.142 0.000 1.117 303 D HN 0.614 nan 8.370 nan 0.000 0.468 304 M N 2.969 122.493 119.600 -0.126 0.000 2.349 304 M HA -0.028 4.452 4.480 0.001 0.000 0.266 304 M C 0.440 176.676 176.300 -0.108 0.000 1.076 304 M CA 0.833 56.051 55.300 -0.137 0.000 1.126 304 M CB 0.046 32.691 32.600 0.074 0.000 1.392 304 M HN 0.049 nan 8.290 nan 0.000 0.440 305 N N 1.866 120.532 118.700 -0.056 0.000 2.459 305 N HA -0.045 4.696 4.740 0.001 0.000 0.181 305 N C 1.149 176.629 175.510 -0.050 0.000 1.046 305 N CA 0.931 53.964 53.050 -0.028 0.000 0.904 305 N CB -0.211 38.268 38.487 -0.014 0.000 0.964 305 N HN 0.593 nan 8.380 nan 0.000 0.444 306 K N 0.428 120.775 120.400 -0.089 0.000 2.432 306 K HA 0.042 4.363 4.320 0.001 0.000 0.196 306 K C 0.235 176.776 176.600 -0.098 0.000 1.038 306 K CA 0.467 56.705 56.287 -0.082 0.000 0.986 306 K CB 0.328 32.775 32.500 -0.088 0.000 0.782 306 K HN 0.198 nan 8.250 nan 0.000 0.485 307 E N 1.077 121.176 120.200 -0.167 0.000 2.250 307 E HA 0.063 4.413 4.350 0.001 0.000 0.265 307 E C -0.572 176.007 176.600 -0.035 0.000 1.033 307 E CA -0.611 55.673 56.400 -0.193 0.000 0.888 307 E CB 0.786 30.113 29.700 -0.621 0.000 1.151 307 E HN -0.081 nan 8.360 nan 0.000 0.412 308 N N 1.618 120.343 118.700 0.041 0.000 2.399 308 N HA 0.012 4.753 4.740 0.001 0.000 0.259 308 N C 0.664 176.305 175.510 0.219 0.000 1.160 308 N CA 0.149 53.263 53.050 0.106 0.000 0.946 308 N CB 0.079 38.621 38.487 0.091 0.000 1.156 308 N HN 0.386 nan 8.380 nan 0.000 0.489 309 L N 1.335 122.681 121.223 0.204 0.000 2.362 309 L HA 0.013 4.354 4.340 0.001 0.000 0.219 309 L C 0.390 177.350 176.870 0.149 0.000 1.134 309 L CA 0.746 55.733 54.840 0.244 0.000 0.807 309 L CB -0.037 42.129 42.059 0.178 0.000 0.927 309 L HN 0.458 nan 8.230 nan 0.000 0.447 310 D N 0.675 121.146 120.400 0.118 0.000 2.615 310 D HA 0.173 4.813 4.640 0.001 0.000 0.236 310 D C 0.866 177.222 176.300 0.094 0.000 1.233 310 D CA 0.110 54.160 54.000 0.084 0.000 0.829 310 D CB 0.523 41.358 40.800 0.059 0.000 1.024 310 D HN 0.155 nan 8.370 nan 0.000 0.490 311 G N 1.047 109.926 108.800 0.133 0.000 2.616 311 G HA2 0.141 4.102 3.960 0.001 0.000 0.268 311 G HA3 0.141 4.102 3.960 0.001 0.000 0.268 311 G C 0.784 175.775 174.900 0.151 0.000 1.213 311 G CA -0.441 44.743 45.100 0.140 0.000 0.926 311 G HN 0.146 nan 8.290 nan 0.000 0.523 312 N N -1.641 117.156 118.700 0.161 0.000 2.238 312 N HA 0.117 4.857 4.740 0.001 0.000 0.235 312 N C -0.232 175.485 175.510 0.344 0.000 1.209 312 N CA -0.256 52.920 53.050 0.210 0.000 0.879 312 N CB 0.909 39.453 38.487 0.094 0.000 1.136 312 N HN 0.536 nan 8.380 nan 0.000 0.517 313 E N 0.453 120.808 120.200 0.259 0.000 2.272 313 E HA 0.366 4.716 4.350 0.001 0.000 0.269 313 E C -0.665 175.887 176.600 -0.081 0.000 0.877 313 E CA -0.752 55.749 56.400 0.168 0.000 0.755 313 E CB 2.430 32.188 29.700 0.096 0.000 1.192 313 E HN 0.115 nan 8.360 nan 0.000 0.422 314 I N 3.285 123.654 120.570 -0.334 0.000 2.517 314 I HA 0.033 4.203 4.170 0.001 0.000 0.285 314 I C 0.202 176.230 176.117 -0.149 0.000 1.106 314 I CA 0.534 61.590 61.300 -0.407 0.000 1.402 314 I CB 0.215 37.898 38.000 -0.528 0.000 1.399 314 I HN 0.202 nan 8.210 nan 0.000 0.535 315 K N 5.175 125.558 120.400 -0.028 0.000 2.206 315 K HA 0.481 4.801 4.320 0.001 0.000 0.264 315 K C -0.238 176.219 176.600 -0.237 0.000 0.967 315 K CA -0.636 55.590 56.287 -0.103 0.000 0.844 315 K CB 1.996 34.466 32.500 -0.050 0.000 1.099 315 K HN 0.638 nan 8.250 nan 0.000 0.441 316 T N -0.858 113.464 114.554 -0.387 0.000 2.932 316 T HA 0.577 4.928 4.350 0.001 0.000 0.289 316 T C -0.875 173.467 174.700 -0.597 0.000 1.039 316 T CA -0.762 61.124 62.100 -0.355 0.000 1.024 316 T CB 0.649 69.417 68.868 -0.167 0.000 1.090 316 T HN 0.375 nan 8.240 nan 0.000 0.496 317 Y N -0.307 119.978 120.300 -0.025 0.000 2.442 317 Y HA 0.528 5.079 4.550 0.001 0.000 0.344 317 Y C 0.417 176.323 175.900 0.011 0.000 0.976 317 Y CA -1.309 56.787 58.100 -0.006 0.000 1.040 317 Y CB 1.893 40.351 38.460 -0.003 0.000 1.228 317 Y HN 0.701 nan 8.280 nan 0.000 0.451 318 K N 2.025 122.525 120.400 0.166 0.000 2.401 318 K HA 0.024 4.345 4.320 0.001 0.000 0.278 318 K C -0.955 175.766 176.600 0.201 0.000 1.018 318 K CA -0.248 56.123 56.287 0.140 0.000 0.981 318 K CB 0.368 32.930 32.500 0.104 0.000 0.933 318 K HN 0.813 nan 8.250 nan 0.000 0.477 319 Y N 4.935 125.267 120.300 0.053 0.000 2.587 319 Y HA -0.016 4.534 4.550 0.001 0.000 0.344 319 Y C 0.105 176.092 175.900 0.145 0.000 1.061 319 Y CA -0.194 57.959 58.100 0.088 0.000 1.370 319 Y CB 0.164 38.608 38.460 -0.026 0.000 1.163 319 Y HN 0.535 nan 8.280 nan 0.000 0.527 320 N N 6.286 124.935 118.700 -0.085 0.000 2.405 320 N HA 0.033 4.773 4.740 0.001 0.000 0.260 320 N C -0.445 174.944 175.510 -0.202 0.000 1.152 320 N CA 0.265 53.248 53.050 -0.111 0.000 0.948 320 N CB 0.483 38.897 38.487 -0.123 0.000 1.111 320 N HN 0.769 nan 8.380 nan 0.000 0.485 321 K N 1.795 122.166 120.400 -0.049 0.000 2.564 321 K HA 0.155 4.475 4.320 0.001 0.000 0.205 321 K C -0.572 176.041 176.600 0.023 0.000 1.053 321 K CA -0.105 56.190 56.287 0.013 0.000 1.072 321 K CB 0.726 33.302 32.500 0.127 0.000 0.822 321 K HN 0.347 nan 8.250 nan 0.000 0.497 322 T N 1.846 116.396 114.554 -0.006 0.000 2.809 322 T HA 0.186 4.537 4.350 0.001 0.000 0.296 322 T C -0.555 174.132 174.700 -0.022 0.000 1.015 322 T CA -0.672 61.429 62.100 0.001 0.000 0.954 322 T CB 1.149 70.022 68.868 0.009 0.000 0.950 322 T HN 0.012 nan 8.240 nan 0.000 0.450 323 L N 3.740 124.953 121.223 -0.017 0.000 2.601 323 L HA 0.193 4.533 4.340 0.001 0.000 0.277 323 L C 0.534 177.381 176.870 -0.039 0.000 1.219 323 L CA 0.603 55.421 54.840 -0.037 0.000 0.915 323 L CB 0.498 42.539 42.059 -0.029 0.000 1.160 323 L HN 0.626 nan 8.230 nan 0.000 0.494 324 S N 6.502 122.165 115.700 -0.063 0.000 2.434 324 S HA 0.503 4.974 4.470 0.001 0.000 0.318 324 S C -0.285 174.267 174.600 -0.080 0.000 1.062 324 S CA -0.918 57.247 58.200 -0.058 0.000 1.116 324 S CB -0.277 62.880 63.200 -0.071 0.000 0.977 324 S HN 0.451 nan 8.310 nan 0.000 0.480 325 I N 4.432 124.950 120.570 -0.085 0.000 2.396 325 I HA 0.286 4.457 4.170 0.001 0.000 0.292 325 I C 0.442 176.439 176.117 -0.201 0.000 0.999 325 I CA -0.707 60.479 61.300 -0.189 0.000 1.310 325 I CB 1.032 38.841 38.000 -0.318 0.000 1.404 325 I HN 0.621 nan 8.210 nan 0.000 0.496 326 N N 5.539 124.119 118.700 -0.201 0.000 2.462 326 N HA 0.098 4.839 4.740 0.001 0.000 0.242 326 N C -0.462 174.941 175.510 -0.179 0.000 1.010 326 N CA -0.239 52.736 53.050 -0.126 0.000 0.939 326 N CB 0.342 38.782 38.487 -0.079 0.000 1.127 326 N HN 0.339 nan 8.380 nan 0.000 0.509 327 H N 3.859 122.916 119.070 -0.022 0.000 2.934 327 H HA 0.091 4.647 4.556 0.000 0.000 0.273 327 H C 1.025 176.344 175.328 -0.016 0.000 1.121 327 H CA -0.279 55.758 56.048 -0.017 0.000 1.451 327 H CB 0.897 30.650 29.762 -0.015 0.000 1.469 327 H HN 0.358 nan 8.280 nan 0.000 0.476 328 V N 3.268 123.212 119.914 0.050 0.000 2.427 328 V HA -0.197 3.923 4.120 0.001 0.000 0.248 328 V C 1.331 177.447 176.094 0.036 0.000 1.051 328 V CA 1.432 63.748 62.300 0.027 0.000 1.048 328 V CB -0.374 31.450 31.823 0.002 0.000 0.666 328 V HN 0.747 nan 8.190 nan 0.000 0.456 329 N N 0.000 118.729 118.700 0.049 0.000 1.763 329 N HA 0.000 4.740 4.740 0.001 0.000 0.220 329 N CA 0.000 53.071 53.050 0.035 0.000 0.885 329 N CB 0.000 38.501 38.487 0.022 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667