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 1dap_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTNIRVAIVG YGNLGRSVEK LIAKQPDMDL VGIFSRRATL DTKTPVFDVA DATA SEQUENCE DVDKHADDVD VLFLCMGSAT DIPEQAPKFA QFACTVDTYD NHRDIPRHRQ DATA SEQUENCE VMNEAATAAG NVALVSTGWD PGMFSINRVY AAAVLAEHQQ HTFWGPGLSQ DATA SEQUENCE GHSDALRRIP GVQKAVQYTL PSEDALEKAR RGEAGDLTGK QTHKRQCFVV DATA SEQUENCE ADAADHERIE NDIRTMPDYF VGYEVEVNFI DEATFDSEHT GMPHGGHVIT DATA SEQUENCE TGDTGGFNHT VEYILKLDRN PDFTASSQIA FGRAAHRMKQ QGQSGAFTVL DATA SEQUENCE EVAPYLLSPE NLDDLIARDV 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.630 32.600 0.049 0.000 1.302 2 T N -1.590 112.994 114.554 0.050 0.000 3.700 2 T HA 0.251 4.602 4.350 0.002 0.000 0.316 2 T C 0.259 174.992 174.700 0.056 0.000 0.876 2 T CA 0.525 62.663 62.100 0.063 0.000 1.047 2 T CB -0.666 68.231 68.868 0.049 0.000 1.080 2 T HN 0.807 nan 8.240 nan 0.000 0.646 3 N N 2.609 121.328 118.700 0.031 0.000 2.429 3 N HA 0.264 5.005 4.740 0.002 0.000 0.271 3 N C -0.189 175.307 175.510 -0.024 0.000 1.272 3 N CA 0.120 53.178 53.050 0.014 0.000 0.921 3 N CB 0.333 38.829 38.487 0.016 0.000 1.128 3 N HN 0.534 nan 8.380 nan 0.000 0.481 4 I N 3.495 124.027 120.570 -0.063 0.000 2.683 4 I HA -0.054 4.117 4.170 0.002 0.000 0.286 4 I C 0.793 176.844 176.117 -0.110 0.000 1.175 4 I CA 0.444 61.626 61.300 -0.197 0.000 1.429 4 I CB 0.366 38.234 38.000 -0.219 0.000 1.371 4 I HN 0.219 nan 8.210 nan 0.000 0.569 5 R N 5.162 125.585 120.500 -0.129 0.000 2.229 5 R HA 0.645 4.986 4.340 0.002 0.000 0.328 5 R C -1.042 175.237 176.300 -0.035 0.000 1.009 5 R CA -0.535 55.538 56.100 -0.044 0.000 0.864 5 R CB 1.723 32.012 30.300 -0.018 0.000 1.085 5 R HN 0.359 nan 8.270 nan 0.000 0.453 6 V N 1.714 121.644 119.914 0.027 0.000 2.876 6 V HA 0.849 4.970 4.120 0.002 0.000 0.312 6 V C -0.915 175.260 176.094 0.135 0.000 1.085 6 V CA -0.577 61.763 62.300 0.066 0.000 0.945 6 V CB 2.117 34.047 31.823 0.179 0.000 1.017 6 V HN 0.925 nan 8.190 nan 0.000 0.428 7 A N 4.821 127.734 122.820 0.156 0.000 2.515 7 A HA 0.875 5.196 4.320 0.002 0.000 0.298 7 A C -1.248 176.508 177.584 0.287 0.000 1.059 7 A CA -0.551 51.629 52.037 0.238 0.000 0.698 7 A CB 1.396 20.597 19.000 0.335 0.000 1.289 7 A HN 0.682 nan 8.150 nan 0.000 0.404 8 I N 1.113 121.860 120.570 0.296 0.000 2.428 8 I HA 0.508 4.679 4.170 0.002 0.000 0.296 8 I C -0.769 175.488 176.117 0.233 0.000 0.985 8 I CA -0.879 60.585 61.300 0.273 0.000 1.260 8 I CB 1.889 40.032 38.000 0.238 0.000 1.389 8 I HN 0.297 nan 8.210 nan 0.000 0.484 9 V N 4.186 124.176 119.914 0.126 0.000 2.447 9 V HA 0.769 4.890 4.120 0.002 0.000 0.292 9 V C 0.050 176.171 176.094 0.045 0.000 1.021 9 V CA -0.616 61.700 62.300 0.027 0.000 0.850 9 V CB 1.034 32.650 31.823 -0.344 0.000 1.005 9 V HN 1.078 nan 8.190 nan 0.000 0.426 10 G N 3.557 112.424 108.800 0.112 0.000 3.445 10 G HA2 -0.142 3.819 3.960 0.002 0.000 0.686 10 G HA3 -0.142 3.819 3.960 0.002 0.000 0.686 10 G C -1.189 173.823 174.900 0.187 0.000 1.113 10 G CA -0.668 44.503 45.100 0.118 0.000 0.974 10 G HN 1.065 nan 8.290 nan 0.000 0.492 11 Y N 3.338 123.654 120.300 0.027 0.000 2.723 11 Y HA 0.559 5.110 4.550 0.001 0.000 0.374 11 Y C 0.996 176.906 175.900 0.016 0.000 1.062 11 Y CA 0.043 58.154 58.100 0.018 0.000 1.321 11 Y CB 0.107 38.572 38.460 0.008 0.000 1.405 11 Y HN 0.823 nan 8.280 nan 0.000 0.583 12 G N 0.844 109.579 108.800 -0.107 0.000 2.782 12 G HA2 0.046 4.007 3.960 0.002 0.000 0.201 12 G HA3 0.046 4.007 3.960 0.002 0.000 0.201 12 G C 0.648 175.427 174.900 -0.202 0.000 1.374 12 G CA -0.525 44.503 45.100 -0.120 0.000 1.039 12 G HN 0.318 nan 8.290 nan 0.000 0.576 13 N N -0.691 117.940 118.700 -0.115 0.000 2.037 13 N HA -0.152 4.589 4.740 0.002 0.000 0.196 13 N C 2.182 177.635 175.510 -0.094 0.000 1.034 13 N CA 1.212 54.203 53.050 -0.099 0.000 0.861 13 N CB -0.439 38.027 38.487 -0.035 0.000 1.039 13 N HN 0.253 nan 8.380 nan 0.000 0.427 14 L N 1.188 122.378 121.223 -0.055 0.000 1.989 14 L HA -0.034 4.307 4.340 0.002 0.000 0.211 14 L C 2.257 179.086 176.870 -0.068 0.000 1.071 14 L CA 2.022 56.840 54.840 -0.036 0.000 0.749 14 L CB -1.257 40.802 42.059 -0.001 0.000 0.890 14 L HN 0.188 nan 8.230 nan 0.000 0.431 15 G N -0.795 107.959 108.800 -0.076 0.000 2.442 15 G HA2 -0.269 3.691 3.960 0.002 0.000 0.219 15 G HA3 -0.269 3.691 3.960 0.002 0.000 0.219 15 G C 1.652 176.483 174.900 -0.113 0.000 1.141 15 G CA 0.903 45.982 45.100 -0.035 0.000 0.763 15 G HN 0.469 nan 8.290 nan 0.000 0.554 16 R N 0.439 120.740 120.500 -0.331 0.000 2.092 16 R HA 0.034 4.375 4.340 0.002 0.000 0.231 16 R C 2.849 179.085 176.300 -0.107 0.000 1.119 16 R CA 1.277 57.195 56.100 -0.303 0.000 0.970 16 R CB -0.488 29.576 30.300 -0.393 0.000 0.864 16 R HN 0.258 nan 8.270 nan 0.000 0.440 17 S N 1.011 116.653 115.700 -0.097 0.000 2.382 17 S HA -0.118 4.353 4.470 0.002 0.000 0.228 17 S C 2.198 176.754 174.600 -0.073 0.000 1.027 17 S CA 1.424 59.587 58.200 -0.062 0.000 0.991 17 S CB -0.253 62.920 63.200 -0.045 0.000 0.823 17 S HN 0.377 nan 8.310 nan 0.000 0.469 18 V N 1.135 120.993 119.914 -0.094 0.000 2.515 18 V HA -0.121 3.999 4.120 0.002 0.000 0.250 18 V C 2.007 178.046 176.094 -0.091 0.000 1.058 18 V CA 2.126 64.335 62.300 -0.153 0.000 1.064 18 V CB -0.553 31.090 31.823 -0.301 0.000 0.675 18 V HN 0.521 nan 8.190 nan 0.000 0.461 19 E N 0.492 120.687 120.200 -0.007 0.000 2.007 19 E HA -0.293 4.058 4.350 0.002 0.000 0.194 19 E C 2.357 178.965 176.600 0.014 0.000 0.999 19 E CA 1.826 58.253 56.400 0.045 0.000 0.811 19 E CB -0.349 29.437 29.700 0.143 0.000 0.762 19 E HN 0.639 nan 8.360 nan 0.000 0.450 20 K N 0.234 120.639 120.400 0.007 0.000 2.049 20 K HA -0.222 4.099 4.320 0.002 0.000 0.219 20 K C 2.283 178.874 176.600 -0.016 0.000 1.056 20 K CA 2.045 58.331 56.287 -0.002 0.000 0.946 20 K CB -0.364 32.130 32.500 -0.012 0.000 0.723 20 K HN 0.239 nan 8.250 nan 0.000 0.453 21 L N 0.696 121.896 121.223 -0.038 0.000 2.291 21 L HA -0.091 4.250 4.340 0.002 0.000 0.214 21 L C 2.254 179.096 176.870 -0.046 0.000 1.120 21 L CA 0.366 55.178 54.840 -0.048 0.000 0.799 21 L CB -0.208 41.807 42.059 -0.073 0.000 0.925 21 L HN 0.231 nan 8.230 nan 0.000 0.446 22 I N 0.181 120.725 120.570 -0.044 0.000 2.454 22 I HA -0.262 3.909 4.170 0.002 0.000 0.254 22 I C 2.763 178.881 176.117 0.002 0.000 1.156 22 I CA 0.903 62.193 61.300 -0.018 0.000 1.433 22 I CB -0.414 37.589 38.000 0.005 0.000 1.082 22 I HN 0.248 nan 8.210 nan 0.000 0.432 23 A N 0.962 123.783 122.820 0.001 0.000 1.908 23 A HA -0.242 4.078 4.320 0.002 0.000 0.218 23 A C 2.247 179.833 177.584 0.004 0.000 1.181 23 A CA 1.575 53.615 52.037 0.005 0.000 0.627 23 A CB -0.474 18.529 19.000 0.004 0.000 0.818 23 A HN 0.306 nan 8.150 nan 0.000 0.445 24 K N -0.220 120.179 120.400 -0.002 0.000 2.519 24 K HA -0.069 4.252 4.320 0.002 0.000 0.196 24 K C -0.021 176.580 176.600 0.001 0.000 1.041 24 K CA 0.512 56.798 56.287 -0.002 0.000 0.954 24 K CB 0.001 32.497 32.500 -0.007 0.000 0.774 24 K HN 0.545 nan 8.250 nan 0.000 0.480 25 Q N 0.189 119.991 119.800 0.005 0.000 2.230 25 Q HA 0.117 4.458 4.340 0.002 0.000 0.253 25 Q C -1.803 174.207 176.000 0.017 0.000 0.919 25 Q CA -1.801 54.009 55.803 0.011 0.000 0.908 25 Q CB 1.018 29.767 28.738 0.018 0.000 1.245 25 Q HN -0.000 nan 8.270 nan 0.000 0.437 26 P HA -0.046 nan 4.420 nan 0.000 0.231 26 P C -0.168 177.146 177.300 0.024 0.000 1.168 26 P CA 0.817 63.929 63.100 0.020 0.000 0.779 26 P CB 0.495 32.206 31.700 0.019 0.000 0.844 27 D N -1.479 118.939 120.400 0.029 0.000 2.650 27 D HA 0.221 4.862 4.640 0.002 0.000 0.265 27 D C 0.139 176.457 176.300 0.030 0.000 1.339 27 D CA -0.119 53.899 54.000 0.031 0.000 0.816 27 D CB -0.379 40.445 40.800 0.039 0.000 1.091 27 D HN 0.125 nan 8.370 nan 0.000 0.483 28 M N 0.207 119.826 119.600 0.033 0.000 2.446 28 M HA 0.355 4.836 4.480 0.002 0.000 0.294 28 M C -1.554 174.768 176.300 0.037 0.000 1.158 28 M CA -0.612 54.712 55.300 0.039 0.000 0.899 28 M CB 2.873 35.516 32.600 0.072 0.000 1.687 28 M HN -0.274 nan 8.290 nan 0.000 0.455 29 D N 3.218 123.639 120.400 0.036 0.000 2.481 29 D HA 0.304 4.945 4.640 0.002 0.000 0.246 29 D C -1.076 175.257 176.300 0.054 0.000 1.109 29 D CA -0.300 53.722 54.000 0.037 0.000 0.845 29 D CB 2.366 43.182 40.800 0.026 0.000 1.160 29 D HN 0.548 nan 8.370 nan 0.000 0.534 30 L N 3.826 125.085 121.223 0.060 0.000 2.385 30 L HA 0.039 4.380 4.340 0.002 0.000 0.281 30 L C 1.501 178.409 176.870 0.063 0.000 1.106 30 L CA -0.200 54.687 54.840 0.078 0.000 0.856 30 L CB 0.806 42.904 42.059 0.065 0.000 1.186 30 L HN 0.269 nan 8.230 nan 0.000 0.453 31 V N 2.849 122.811 119.914 0.079 0.000 2.951 31 V HA 0.461 4.582 4.120 0.002 0.000 0.255 31 V C 0.767 176.920 176.094 0.098 0.000 1.088 31 V CA 1.093 63.440 62.300 0.079 0.000 1.109 31 V CB -0.224 31.646 31.823 0.078 0.000 0.724 31 V HN 0.891 nan 8.190 nan 0.000 0.471 32 G N -0.695 108.156 108.800 0.084 0.000 2.321 32 G HA2 0.498 4.459 3.960 0.002 0.000 0.296 32 G HA3 0.498 4.459 3.960 0.002 0.000 0.296 32 G C -1.810 173.061 174.900 -0.048 0.000 1.287 32 G CA -0.518 44.592 45.100 0.017 0.000 0.846 32 G HN 0.260 nan 8.290 nan 0.000 0.508 33 I N -0.126 120.305 120.570 -0.232 0.000 2.582 33 I HA 0.502 4.673 4.170 0.002 0.000 0.292 33 I C -1.337 174.629 176.117 -0.252 0.000 1.066 33 I CA -0.580 60.616 61.300 -0.172 0.000 1.053 33 I CB 2.306 40.147 38.000 -0.266 0.000 1.241 33 I HN 0.285 nan 8.210 nan 0.000 0.421 34 F N 4.107 124.094 119.950 0.061 0.000 2.402 34 F HA 0.511 5.039 4.527 0.002 0.000 0.355 34 F C 0.391 176.219 175.800 0.047 0.000 1.123 34 F CA -0.326 57.726 58.000 0.086 0.000 1.021 34 F CB 1.857 40.898 39.000 0.069 0.000 1.160 34 F HN 0.298 nan 8.300 nan 0.000 0.451 35 S N 2.380 118.184 115.700 0.174 0.000 2.599 35 S HA 0.497 4.968 4.470 0.002 0.000 0.287 35 S C 0.734 175.407 174.600 0.121 0.000 1.105 35 S CA -0.745 57.527 58.200 0.120 0.000 0.899 35 S CB 1.469 64.692 63.200 0.038 0.000 1.100 35 S HN 0.742 nan 8.310 nan 0.000 0.482 36 R N 0.646 121.212 120.500 0.110 0.000 2.276 36 R HA 0.191 4.532 4.340 0.002 0.000 0.203 36 R C 0.445 176.785 176.300 0.066 0.000 1.017 36 R CA 0.611 56.767 56.100 0.094 0.000 1.010 36 R CB 0.141 30.494 30.300 0.088 0.000 0.900 36 R HN 0.373 nan 8.270 nan 0.000 0.469 37 R N -1.003 119.529 120.500 0.054 0.000 2.668 37 R HA 0.363 4.704 4.340 0.002 0.000 0.279 37 R C 0.430 176.734 176.300 0.007 0.000 0.976 37 R CA -0.189 55.931 56.100 0.034 0.000 0.978 37 R CB 1.454 31.780 30.300 0.043 0.000 1.133 37 R HN -0.003 nan 8.270 nan 0.000 0.484 38 A N 0.879 123.698 122.820 -0.001 0.000 1.911 38 A HA -0.025 4.296 4.320 0.002 0.000 0.212 38 A C 0.927 178.482 177.584 -0.049 0.000 1.189 38 A CA 1.246 53.270 52.037 -0.022 0.000 0.639 38 A CB 0.185 19.177 19.000 -0.012 0.000 0.839 38 A HN 0.591 nan 8.150 nan 0.000 0.449 39 T N 0.039 114.573 114.554 -0.034 0.000 2.809 39 T HA 0.570 4.921 4.350 0.002 0.000 0.296 39 T C -1.166 173.512 174.700 -0.037 0.000 1.015 39 T CA -0.565 61.508 62.100 -0.045 0.000 0.954 39 T CB 0.322 69.172 68.868 -0.030 0.000 0.950 39 T HN -0.032 nan 8.240 nan 0.000 0.450 40 L N 3.731 124.905 121.223 -0.081 0.000 2.346 40 L HA 0.554 4.895 4.340 0.002 0.000 0.274 40 L C -0.103 176.726 176.870 -0.069 0.000 1.007 40 L CA -0.475 54.316 54.840 -0.081 0.000 0.818 40 L CB 1.739 43.639 42.059 -0.265 0.000 1.284 40 L HN 0.736 nan 8.230 nan 0.000 0.424 41 D N 1.191 121.600 120.400 0.014 0.000 2.494 41 D HA 0.453 5.094 4.640 0.002 0.000 0.217 41 D C -0.310 176.001 176.300 0.018 0.000 1.153 41 D CA 0.485 54.494 54.000 0.015 0.000 0.954 41 D CB 0.357 41.186 40.800 0.048 0.000 1.034 41 D HN 0.520 nan 8.370 nan 0.000 0.518 42 T N 0.046 114.566 114.554 -0.057 0.000 2.827 42 T HA 0.194 4.544 4.350 0.002 0.000 0.328 42 T C -0.044 174.598 174.700 -0.097 0.000 1.598 42 T CA -0.700 61.364 62.100 -0.060 0.000 1.043 42 T CB 1.159 69.954 68.868 -0.121 0.000 1.447 42 T HN 0.065 nan 8.240 nan 0.000 0.491 43 K N 1.096 121.450 120.400 -0.076 0.000 2.374 43 K HA 0.173 4.493 4.320 0.002 0.000 0.196 43 K C 0.354 176.887 176.600 -0.113 0.000 1.023 43 K CA 0.065 56.302 56.287 -0.083 0.000 1.103 43 K CB 0.252 32.721 32.500 -0.051 0.000 0.848 43 K HN 0.626 nan 8.250 nan 0.000 0.528 44 T N 3.476 117.949 114.554 -0.135 0.000 2.926 44 T HA 0.116 4.467 4.350 0.002 0.000 0.307 44 T C -2.422 172.123 174.700 -0.259 0.000 1.059 44 T CA -1.210 60.792 62.100 -0.162 0.000 1.122 44 T CB 0.738 69.514 68.868 -0.153 0.000 0.972 44 T HN -0.036 nan 8.240 nan 0.000 0.545 45 P HA 0.249 nan 4.420 nan 0.000 0.268 45 P C -0.592 176.246 177.300 -0.770 0.000 1.205 45 P CA -0.394 62.403 63.100 -0.504 0.000 0.771 45 P CB 0.484 31.885 31.700 -0.498 0.000 0.858 46 V N 3.966 123.377 119.914 -0.838 0.000 2.667 46 V HA 0.694 4.815 4.120 0.002 0.000 0.308 46 V C -1.317 174.132 176.094 -1.075 0.000 1.048 46 V CA -0.510 61.294 62.300 -0.826 0.000 0.928 46 V CB 0.828 32.367 31.823 -0.474 0.000 1.004 46 V HN 0.224 nan 8.190 nan 0.000 0.444 47 F N 2.316 122.014 119.950 -0.421 0.000 2.611 47 F HA 0.533 5.061 4.527 0.001 0.000 0.324 47 F C 0.035 175.789 175.800 -0.077 0.000 1.061 47 F CA -0.942 56.848 58.000 -0.350 0.000 0.954 47 F CB 1.276 39.766 39.000 -0.850 0.000 1.301 47 F HN 0.533 nan 8.300 nan 0.000 0.482 48 D N 0.905 121.477 120.400 0.287 0.000 2.348 48 D HA 0.047 4.688 4.640 0.002 0.000 0.253 48 D C 0.981 177.530 176.300 0.414 0.000 1.161 48 D CA 0.306 54.459 54.000 0.255 0.000 0.876 48 D CB 1.791 42.705 40.800 0.190 0.000 1.160 48 D HN 0.409 nan 8.370 nan 0.000 0.459 49 V N 4.299 124.427 119.914 0.357 0.000 2.828 49 V HA -0.214 3.907 4.120 0.002 0.000 0.260 49 V C 1.810 178.047 176.094 0.238 0.000 1.101 49 V CA 2.468 64.984 62.300 0.359 0.000 1.123 49 V CB -0.409 31.593 31.823 0.298 0.000 0.704 49 V HN 0.674 nan 8.190 nan 0.000 0.493 50 A N -1.192 121.738 122.820 0.184 0.000 2.208 50 A HA 0.008 4.329 4.320 0.002 0.000 0.209 50 A C 1.574 179.200 177.584 0.070 0.000 1.161 50 A CA 1.022 53.118 52.037 0.099 0.000 0.782 50 A CB -0.224 18.825 19.000 0.082 0.000 0.816 50 A HN 0.588 nan 8.150 nan 0.000 0.477 51 D N -0.255 120.235 120.400 0.151 0.000 2.340 51 D HA 0.101 4.742 4.640 0.002 0.000 0.217 51 D C 1.851 178.191 176.300 0.066 0.000 1.081 51 D CA 0.399 54.477 54.000 0.129 0.000 0.842 51 D CB 0.304 41.241 40.800 0.228 0.000 0.934 51 D HN 0.241 nan 8.370 nan 0.000 0.511 52 V N 0.613 120.437 119.914 -0.149 0.000 2.252 52 V HA -0.330 3.791 4.120 0.002 0.000 0.249 52 V C 2.189 177.906 176.094 -0.628 0.000 1.056 52 V CA 1.803 63.780 62.300 -0.538 0.000 1.022 52 V CB -0.692 30.762 31.823 -0.616 0.000 0.641 52 V HN 0.125 nan 8.190 nan 0.000 0.445 53 D N 1.456 121.309 120.400 -0.911 0.000 4.742 53 D HA -0.374 4.267 4.640 0.002 0.000 0.284 53 D C 1.947 177.983 176.300 -0.441 0.000 1.470 53 D CA 3.468 56.988 54.000 -0.800 0.000 0.932 53 D CB -0.310 40.275 40.800 -0.358 0.000 0.901 53 D HN 0.546 nan 8.370 nan 0.000 0.689 54 K N -0.557 119.659 120.400 -0.306 0.000 2.486 54 K HA -0.034 4.287 4.320 0.002 0.000 0.194 54 K C 1.834 178.151 176.600 -0.471 0.000 1.033 54 K CA 1.330 57.410 56.287 -0.346 0.000 1.004 54 K CB -0.468 31.807 32.500 -0.375 0.000 0.798 54 K HN 0.570 nan 8.250 nan 0.000 0.495 55 H N -1.530 117.432 119.070 -0.180 0.000 2.755 55 H HA 0.372 4.929 4.556 0.002 0.000 0.273 55 H C 2.159 177.436 175.328 -0.085 0.000 1.055 55 H CA 0.508 56.483 56.048 -0.121 0.000 1.191 55 H CB 0.743 30.466 29.762 -0.066 0.000 1.536 55 H HN 0.468 nan 8.280 nan 0.000 0.529 56 A N 0.825 123.622 122.820 -0.038 0.000 1.986 56 A HA -0.183 4.138 4.320 0.002 0.000 0.220 56 A C 1.992 179.613 177.584 0.061 0.000 1.171 56 A CA 1.673 53.734 52.037 0.039 0.000 0.640 56 A CB -0.160 18.912 19.000 0.120 0.000 0.811 56 A HN 0.216 nan 8.150 nan 0.000 0.451 57 D N -0.331 120.086 120.400 0.028 0.000 2.363 57 D HA -0.051 4.590 4.640 0.002 0.000 0.220 57 D C -0.018 176.304 176.300 0.037 0.000 0.994 57 D CA 1.244 55.262 54.000 0.030 0.000 0.890 57 D CB -0.036 40.770 40.800 0.010 0.000 0.906 57 D HN 0.754 nan 8.370 nan 0.000 0.530 58 D N -0.755 119.676 120.400 0.051 0.000 2.599 58 D HA 0.059 4.700 4.640 0.002 0.000 0.249 58 D C 0.174 176.508 176.300 0.057 0.000 1.313 58 D CA -0.432 53.601 54.000 0.055 0.000 0.815 58 D CB 0.263 41.101 40.800 0.064 0.000 1.077 58 D HN -0.066 nan 8.370 nan 0.000 0.492 59 V N -2.588 117.358 119.914 0.054 0.000 2.789 59 V HA 0.525 4.646 4.120 0.002 0.000 0.311 59 V C -0.417 175.684 176.094 0.011 0.000 1.073 59 V CA -0.728 61.593 62.300 0.036 0.000 0.921 59 V CB 2.604 34.463 31.823 0.060 0.000 1.009 59 V HN -0.177 nan 8.190 nan 0.000 0.426 60 D N 2.336 122.712 120.400 -0.041 0.000 2.338 60 D HA 0.205 4.846 4.640 0.002 0.000 0.208 60 D C 0.513 176.776 176.300 -0.061 0.000 0.997 60 D CA 1.659 55.624 54.000 -0.059 0.000 0.880 60 D CB 1.715 42.366 40.800 -0.249 0.000 0.980 60 D HN 0.748 nan 8.370 nan 0.000 0.509 61 V N 0.195 120.038 119.914 -0.120 0.000 2.950 61 V HA 0.365 4.486 4.120 0.002 0.000 0.295 61 V C -2.247 173.662 176.094 -0.308 0.000 1.297 61 V CA -0.936 61.244 62.300 -0.200 0.000 0.962 61 V CB 2.314 33.992 31.823 -0.242 0.000 1.081 61 V HN -0.226 nan 8.190 nan 0.000 0.432 62 L N 6.133 127.183 121.223 -0.288 0.000 2.272 62 L HA 0.663 5.004 4.340 0.002 0.000 0.289 62 L C -0.579 176.092 176.870 -0.331 0.000 1.032 62 L CA -0.202 54.498 54.840 -0.233 0.000 0.810 62 L CB 1.031 43.016 42.059 -0.122 0.000 1.205 62 L HN 0.671 nan 8.230 nan 0.000 0.422 63 F N 4.657 124.616 119.950 0.015 0.000 2.404 63 F HA 0.378 4.906 4.527 0.001 0.000 0.358 63 F C 0.280 176.062 175.800 -0.030 0.000 1.120 63 F CA -0.480 57.529 58.000 0.015 0.000 1.144 63 F CB 0.573 39.595 39.000 0.037 0.000 1.133 63 F HN 0.153 nan 8.300 nan 0.000 0.495 64 L N 4.398 125.695 121.223 0.123 0.000 2.268 64 L HA 0.274 4.615 4.340 0.002 0.000 0.289 64 L C -0.328 176.582 176.870 0.065 0.000 1.064 64 L CA -0.263 54.584 54.840 0.011 0.000 0.824 64 L CB 0.480 42.535 42.059 -0.007 0.000 1.202 64 L HN 0.745 nan 8.230 nan 0.000 0.433 65 C N 3.728 123.057 119.300 0.050 0.000 2.741 65 C HA 0.275 4.736 4.460 0.002 0.000 0.267 65 C C 0.839 175.855 174.990 0.042 0.000 1.549 65 C CA -0.878 58.174 59.018 0.057 0.000 1.772 65 C CB -0.856 26.922 27.740 0.064 0.000 2.962 65 C HN 0.711 nan 8.230 nan 0.000 0.514 66 M N 0.452 120.073 119.600 0.035 0.000 2.267 66 M HA 0.556 5.037 4.480 0.002 0.000 0.303 66 M C 0.483 176.805 176.300 0.037 0.000 1.164 66 M CA 0.074 55.398 55.300 0.040 0.000 1.060 66 M CB -0.382 32.249 32.600 0.052 0.000 1.455 66 M HN 0.235 nan 8.290 nan 0.000 0.483 67 G N 0.672 109.489 108.800 0.027 0.000 2.441 67 G HA2 0.300 4.260 3.960 0.002 0.000 0.243 67 G HA3 0.300 4.260 3.960 0.002 0.000 0.243 67 G C 0.326 175.245 174.900 0.033 0.000 1.281 67 G CA -0.451 44.656 45.100 0.011 0.000 0.854 67 G HN 0.848 nan 8.290 nan 0.000 0.560 68 S N 1.763 117.495 115.700 0.053 0.000 2.371 68 S HA -0.022 4.449 4.470 0.002 0.000 0.221 68 S C 2.882 177.579 174.600 0.162 0.000 1.036 68 S CA 0.963 59.274 58.200 0.184 0.000 0.965 68 S CB -0.307 63.000 63.200 0.179 0.000 0.845 68 S HN 0.870 nan 8.310 nan 0.000 0.475 69 A N 1.271 124.075 122.820 -0.028 0.000 1.915 69 A HA -0.231 4.090 4.320 0.002 0.000 0.220 69 A C 2.292 179.861 177.584 -0.025 0.000 1.198 69 A CA 2.841 54.786 52.037 -0.154 0.000 0.647 69 A CB -1.026 17.702 19.000 -0.453 0.000 0.825 69 A HN 0.666 nan 8.150 nan 0.000 0.456 70 T N -5.825 108.717 114.554 -0.020 0.000 3.057 70 T HA 0.094 4.445 4.350 0.002 0.000 0.254 70 T C 1.216 175.921 174.700 0.008 0.000 0.965 70 T CA 0.669 62.767 62.100 -0.003 0.000 0.978 70 T CB -0.122 68.736 68.868 -0.017 0.000 1.169 70 T HN 0.207 nan 8.240 nan 0.000 0.489 71 D N 2.031 122.438 120.400 0.012 0.000 2.091 71 D HA 0.068 4.709 4.640 0.002 0.000 0.199 71 D C 2.160 178.466 176.300 0.011 0.000 0.980 71 D CA 0.569 54.585 54.000 0.026 0.000 0.831 71 D CB -0.221 40.606 40.800 0.045 0.000 0.987 71 D HN 0.196 nan 8.370 nan 0.000 0.460 72 I N 1.521 122.076 120.570 -0.026 0.000 2.113 72 I HA -0.216 3.955 4.170 0.002 0.000 0.242 72 I C -0.631 175.385 176.117 -0.169 0.000 1.064 72 I CA 1.431 62.660 61.300 -0.118 0.000 1.320 72 I CB -2.238 35.588 38.000 -0.289 0.000 1.028 72 I HN -0.016 nan 8.210 nan 0.000 0.406 73 P HA -0.181 nan 4.420 nan 0.000 0.216 73 P C 1.454 178.715 177.300 -0.065 0.000 1.150 73 P CA 1.719 64.719 63.100 -0.166 0.000 0.843 73 P CB -0.112 31.533 31.700 -0.091 0.000 0.787 74 E N -0.505 119.675 120.200 -0.034 0.000 2.201 74 E HA -0.073 4.278 4.350 0.002 0.000 0.193 74 E C 1.823 178.409 176.600 -0.022 0.000 0.957 74 E CA 0.720 57.105 56.400 -0.025 0.000 0.858 74 E CB -0.815 28.875 29.700 -0.016 0.000 0.816 74 E HN 0.266 nan 8.360 nan 0.000 0.475 75 Q N 1.191 121.002 119.800 0.018 0.000 2.046 75 Q HA 0.018 4.359 4.340 0.002 0.000 0.200 75 Q C 2.385 178.436 176.000 0.086 0.000 0.975 75 Q CA 1.782 57.622 55.803 0.061 0.000 0.836 75 Q CB -0.305 28.567 28.738 0.223 0.000 0.896 75 Q HN 0.396 nan 8.270 nan 0.000 0.428 76 A N 1.781 124.701 122.820 0.167 0.000 1.884 76 A HA -0.196 4.125 4.320 0.002 0.000 0.219 76 A C -0.400 177.265 177.584 0.134 0.000 1.197 76 A CA 1.807 54.000 52.037 0.260 0.000 0.637 76 A CB -1.777 17.334 19.000 0.185 0.000 0.827 76 A HN 0.253 nan 8.150 nan 0.000 0.450 77 P HA -0.187 nan 4.420 nan 0.000 0.219 77 P C 1.182 178.399 177.300 -0.138 0.000 1.146 77 P CA 1.851 64.908 63.100 -0.072 0.000 0.808 77 P CB -0.150 31.498 31.700 -0.086 0.000 0.779 78 K N -1.668 118.597 120.400 -0.225 0.000 2.228 78 K HA -0.030 4.290 4.320 0.002 0.000 0.202 78 K C 1.497 177.866 176.600 -0.384 0.000 1.051 78 K CA 1.128 57.206 56.287 -0.348 0.000 0.960 78 K CB -1.019 31.233 32.500 -0.413 0.000 0.743 78 K HN -0.003 nan 8.250 nan 0.000 0.458 79 F N 2.023 121.976 119.950 0.006 0.000 2.293 79 F HA 0.082 4.611 4.527 0.002 0.000 0.300 79 F C 2.579 178.360 175.800 -0.031 0.000 1.086 79 F CA 0.739 58.770 58.000 0.052 0.000 1.375 79 F CB -0.593 38.424 39.000 0.029 0.000 1.045 79 F HN 0.137 nan 8.300 nan 0.000 0.516 80 A N -0.220 122.615 122.820 0.026 0.000 2.024 80 A HA -0.236 4.085 4.320 0.002 0.000 0.220 80 A C 2.134 179.623 177.584 -0.159 0.000 1.164 80 A CA 1.443 53.452 52.037 -0.047 0.000 0.643 80 A CB -0.735 18.219 19.000 -0.077 0.000 0.806 80 A HN 0.469 nan 8.150 nan 0.000 0.451 81 Q N -1.629 117.961 119.800 -0.349 0.000 2.170 81 Q HA -0.146 4.195 4.340 0.002 0.000 0.203 81 Q C 1.096 176.722 176.000 -0.623 0.000 0.976 81 Q CA 1.520 56.958 55.803 -0.608 0.000 0.858 81 Q CB -0.209 27.875 28.738 -1.090 0.000 0.907 81 Q HN 0.804 nan 8.270 nan 0.000 0.433 82 F N -1.129 118.808 119.950 -0.023 0.000 2.731 82 F HA 0.419 4.947 4.527 0.002 0.000 0.298 82 F C 0.668 176.460 175.800 -0.012 0.000 1.106 82 F CA 0.098 58.085 58.000 -0.021 0.000 1.329 82 F CB 0.606 39.588 39.000 -0.030 0.000 1.100 82 F HN -0.075 nan 8.300 nan 0.000 0.592 83 A N -1.627 121.259 122.820 0.110 0.000 2.415 83 A HA 0.463 4.783 4.320 0.002 0.000 0.294 83 A C -1.143 176.463 177.584 0.036 0.000 1.019 83 A CA -1.212 50.867 52.037 0.070 0.000 0.603 83 A CB -0.278 18.761 19.000 0.066 0.000 1.382 83 A HN -0.063 nan 8.150 nan 0.000 0.483 84 C N 1.502 120.817 119.300 0.026 0.000 2.679 84 C HA 0.613 5.074 4.460 0.002 0.000 0.417 84 C C 1.258 176.233 174.990 -0.025 0.000 1.302 84 C CA 0.786 59.813 59.018 0.015 0.000 1.973 84 C CB -0.361 27.399 27.740 0.033 0.000 2.715 84 C HN 1.121 nan 8.230 nan 0.000 0.628 85 T N -0.575 113.972 114.554 -0.011 0.000 2.906 85 T HA 0.768 5.119 4.350 0.002 0.000 0.295 85 T C -1.175 173.524 174.700 -0.001 0.000 1.075 85 T CA -0.629 61.454 62.100 -0.028 0.000 1.005 85 T CB 1.392 70.278 68.868 0.031 0.000 1.136 85 T HN 0.490 nan 8.240 nan 0.000 0.498 86 V N 2.308 122.228 119.914 0.011 0.000 2.612 86 V HA 0.570 4.691 4.120 0.002 0.000 0.301 86 V C -1.114 175.076 176.094 0.159 0.000 1.059 86 V CA -0.953 61.414 62.300 0.111 0.000 0.886 86 V CB 1.361 33.308 31.823 0.206 0.000 1.007 86 V HN 1.218 nan 8.190 nan 0.000 0.426 87 D N 1.671 122.154 120.400 0.139 0.000 2.414 87 D HA 0.617 5.258 4.640 0.002 0.000 0.241 87 D C 0.389 176.754 176.300 0.108 0.000 1.008 87 D CA -0.365 53.720 54.000 0.141 0.000 1.001 87 D CB 2.094 42.994 40.800 0.167 0.000 1.277 87 D HN 0.520 nan 8.370 nan 0.000 0.538 88 T N -2.426 112.182 114.554 0.089 0.000 3.308 88 T HA 0.142 4.493 4.350 0.002 0.000 0.270 88 T C -0.356 174.349 174.700 0.008 0.000 0.992 88 T CA -0.731 61.387 62.100 0.030 0.000 0.931 88 T CB -0.913 67.966 68.868 0.018 0.000 1.142 88 T HN 0.372 nan 8.240 nan 0.000 0.525 89 Y N 3.928 124.160 120.300 -0.113 0.000 2.805 89 Y HA 0.154 4.705 4.550 0.001 0.000 0.331 89 Y C 0.817 176.567 175.900 -0.250 0.000 1.241 89 Y CA -0.489 57.490 58.100 -0.202 0.000 1.546 89 Y CB 0.571 38.823 38.460 -0.346 0.000 1.248 89 Y HN 0.497 nan 8.280 nan 0.000 0.559 90 D N 2.307 122.262 120.400 -0.742 0.000 2.433 90 D HA -0.013 4.628 4.640 0.002 0.000 0.211 90 D C -0.093 175.654 176.300 -0.922 0.000 1.114 90 D CA -0.134 53.423 54.000 -0.738 0.000 0.837 90 D CB -0.668 39.864 40.800 -0.447 0.000 0.984 90 D HN 0.585 nan 8.370 nan 0.000 0.505 91 N N 0.853 118.883 118.700 -1.117 0.000 2.448 91 N HA -0.023 4.718 4.740 0.002 0.000 0.250 91 N C 0.899 176.058 175.510 -0.585 0.000 1.136 91 N CA -0.294 52.285 53.050 -0.785 0.000 0.953 91 N CB 0.289 38.428 38.487 -0.580 0.000 1.251 91 N HN 0.072 nan 8.380 nan 0.000 0.502 92 H N 2.663 121.516 119.070 -0.361 0.000 2.352 92 H HA -0.127 4.430 4.556 0.002 0.000 0.299 92 H C 1.288 176.540 175.328 -0.127 0.000 1.097 92 H CA 1.396 57.321 56.048 -0.205 0.000 1.311 92 H CB 0.305 29.985 29.762 -0.135 0.000 1.377 92 H HN 0.598 nan 8.280 nan 0.000 0.504 93 R N 0.365 120.860 120.500 -0.010 0.000 2.316 93 R HA -0.082 4.259 4.340 0.002 0.000 0.202 93 R C 0.797 177.101 176.300 0.008 0.000 1.029 93 R CA 0.821 56.920 56.100 -0.001 0.000 1.018 93 R CB 0.143 30.434 30.300 -0.016 0.000 0.888 93 R HN 0.246 nan 8.270 nan 0.000 0.471 94 D N -0.554 119.844 120.400 -0.004 0.000 2.469 94 D HA 0.125 4.766 4.640 0.002 0.000 0.215 94 D C 1.228 177.629 176.300 0.168 0.000 1.154 94 D CA -0.032 54.018 54.000 0.084 0.000 0.832 94 D CB 0.365 41.244 40.800 0.131 0.000 1.008 94 D HN 0.027 nan 8.370 nan 0.000 0.506 95 I N 1.109 121.735 120.570 0.094 0.000 2.163 95 I HA -0.061 4.110 4.170 0.002 0.000 0.240 95 I C -0.655 175.560 176.117 0.163 0.000 1.081 95 I CA 0.799 62.197 61.300 0.162 0.000 1.353 95 I CB -0.991 37.043 38.000 0.056 0.000 1.054 95 I HN 0.044 nan 8.210 nan 0.000 0.407 96 P HA -0.228 nan 4.420 nan 0.000 0.217 96 P C 1.531 178.862 177.300 0.053 0.000 1.151 96 P CA 1.549 64.683 63.100 0.056 0.000 0.849 96 P CB -0.199 31.522 31.700 0.036 0.000 0.787 97 R N -0.907 119.640 120.500 0.079 0.000 2.062 97 R HA -0.208 4.133 4.340 0.002 0.000 0.231 97 R C 2.384 178.729 176.300 0.076 0.000 1.136 97 R CA 1.662 57.800 56.100 0.063 0.000 0.948 97 R CB -1.124 29.219 30.300 0.071 0.000 0.845 97 R HN 0.164 nan 8.270 nan 0.000 0.430 98 H N 0.939 120.020 119.070 0.018 0.000 2.321 98 H HA -0.208 4.349 4.556 0.001 0.000 0.295 98 H C 2.196 177.500 175.328 -0.039 0.000 1.102 98 H CA 2.659 58.688 56.048 -0.032 0.000 1.266 98 H CB -0.239 29.534 29.762 0.017 0.000 1.363 98 H HN 0.234 nan 8.280 nan 0.000 0.492 99 R N -0.006 120.448 120.500 -0.077 0.000 2.096 99 R HA -0.173 4.168 4.340 0.002 0.000 0.235 99 R C 2.463 178.658 176.300 -0.176 0.000 1.127 99 R CA 1.830 57.818 56.100 -0.188 0.000 0.968 99 R CB -0.218 30.038 30.300 -0.073 0.000 0.861 99 R HN 0.508 nan 8.270 nan 0.000 0.440 100 Q N 0.094 119.831 119.800 -0.105 0.000 2.020 100 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 100 Q C 2.221 178.150 176.000 -0.119 0.000 0.982 100 Q CA 2.383 58.127 55.803 -0.098 0.000 0.838 100 Q CB 0.011 28.714 28.738 -0.057 0.000 0.899 100 Q HN 0.421 nan 8.270 nan 0.000 0.423 101 V N -2.013 117.833 119.914 -0.112 0.000 2.453 101 V HA -0.195 3.926 4.120 0.002 0.000 0.247 101 V C 2.015 178.016 176.094 -0.155 0.000 1.048 101 V CA 1.301 63.534 62.300 -0.112 0.000 1.049 101 V CB -0.501 31.275 31.823 -0.078 0.000 0.672 101 V HN 0.312 nan 8.190 nan 0.000 0.457 102 M N 1.279 120.739 119.600 -0.234 0.000 2.159 102 M HA -0.114 4.367 4.480 0.002 0.000 0.263 102 M C 2.186 178.364 176.300 -0.203 0.000 1.063 102 M CA 2.279 57.430 55.300 -0.249 0.000 1.110 102 M CB -1.733 30.632 32.600 -0.391 0.000 1.374 102 M HN 0.644 nan 8.290 nan 0.000 0.411 103 N N 0.732 119.307 118.700 -0.209 0.000 2.084 103 N HA -0.172 4.569 4.740 0.002 0.000 0.190 103 N C 1.552 176.965 175.510 -0.162 0.000 1.030 103 N CA 1.624 54.549 53.050 -0.208 0.000 0.849 103 N CB -0.024 38.337 38.487 -0.211 0.000 1.012 103 N HN 0.382 nan 8.380 nan 0.000 0.423 104 E N -0.608 119.509 120.200 -0.137 0.000 2.085 104 E HA -0.158 4.193 4.350 0.002 0.000 0.194 104 E C 1.838 178.370 176.600 -0.115 0.000 0.994 104 E CA 1.122 57.454 56.400 -0.113 0.000 0.801 104 E CB -0.188 29.453 29.700 -0.098 0.000 0.743 104 E HN 0.533 nan 8.360 nan 0.000 0.453 105 A N 1.144 123.889 122.820 -0.126 0.000 1.898 105 A HA -0.047 4.274 4.320 0.002 0.000 0.216 105 A C 2.312 179.818 177.584 -0.130 0.000 1.181 105 A CA 1.496 53.452 52.037 -0.135 0.000 0.620 105 A CB -0.496 18.418 19.000 -0.143 0.000 0.819 105 A HN 0.301 nan 8.150 nan 0.000 0.442 106 A N 0.019 122.766 122.820 -0.122 0.000 1.845 106 A HA -0.104 4.217 4.320 0.002 0.000 0.215 106 A C 2.451 179.984 177.584 -0.085 0.000 1.195 106 A CA 2.666 54.644 52.037 -0.098 0.000 0.616 106 A CB -1.583 17.356 19.000 -0.102 0.000 0.832 106 A HN 0.669 nan 8.150 nan 0.000 0.443 107 T N -0.832 113.665 114.554 -0.096 0.000 2.720 107 T HA -0.090 4.261 4.350 0.002 0.000 0.268 107 T C 1.999 176.659 174.700 -0.067 0.000 1.037 107 T CA 1.961 64.016 62.100 -0.076 0.000 1.144 107 T CB -0.849 67.967 68.868 -0.086 0.000 0.864 107 T HN 0.646 nan 8.240 nan 0.000 0.444 108 A N 2.315 125.086 122.820 -0.080 0.000 1.859 108 A HA 0.208 4.529 4.320 0.002 0.000 0.217 108 A C 2.708 180.246 177.584 -0.077 0.000 1.198 108 A CA 2.103 54.093 52.037 -0.078 0.000 0.629 108 A CB -1.370 17.574 19.000 -0.093 0.000 0.830 108 A HN 0.789 nan 8.150 nan 0.000 0.446 109 A N -1.990 120.774 122.820 -0.094 0.000 2.238 109 A HA 0.411 4.731 4.320 0.002 0.000 0.208 109 A C 1.748 179.300 177.584 -0.054 0.000 1.177 109 A CA 1.208 53.191 52.037 -0.091 0.000 0.804 109 A CB -1.047 17.869 19.000 -0.139 0.000 0.823 109 A HN 2.073 nan 8.150 nan 0.000 0.482 110 G N -0.528 108.247 108.800 -0.042 0.000 2.176 110 G HA2 -0.240 3.721 3.960 0.002 0.000 0.252 110 G HA3 -0.240 3.721 3.960 0.002 0.000 0.252 110 G C -0.012 174.888 174.900 -0.002 0.000 1.024 110 G CA 0.306 45.395 45.100 -0.018 0.000 0.755 110 G HN 0.500 nan 8.290 nan 0.000 0.507 111 N N -1.356 117.339 118.700 -0.008 0.000 2.643 111 N HA 0.716 5.457 4.740 0.002 0.000 0.305 111 N C -0.183 175.356 175.510 0.047 0.000 1.283 111 N CA -0.316 52.743 53.050 0.015 0.000 0.946 111 N CB 1.617 40.102 38.487 -0.002 0.000 1.149 111 N HN 0.110 nan 8.380 nan 0.000 0.600 112 V N 0.197 120.155 119.914 0.073 0.000 2.531 112 V HA 0.672 4.793 4.120 0.002 0.000 0.301 112 V C -0.660 175.499 176.094 0.109 0.000 1.034 112 V CA -0.837 61.549 62.300 0.144 0.000 0.865 112 V CB 1.316 33.244 31.823 0.174 0.000 0.995 112 V HN 0.787 nan 8.190 nan 0.000 0.424 113 A N 5.769 128.653 122.820 0.106 0.000 2.331 113 A HA 0.848 5.169 4.320 0.002 0.000 0.320 113 A C -1.174 176.479 177.584 0.115 0.000 1.138 113 A CA -0.534 51.540 52.037 0.062 0.000 0.790 113 A CB 1.143 20.131 19.000 -0.019 0.000 1.206 113 A HN 0.641 nan 8.150 nan 0.000 0.470 114 L N 3.910 125.197 121.223 0.106 0.000 2.287 114 L HA 0.540 4.880 4.340 0.002 0.000 0.287 114 L C -0.027 176.873 176.870 0.050 0.000 1.022 114 L CA -0.280 54.619 54.840 0.098 0.000 0.814 114 L CB 1.215 43.341 42.059 0.111 0.000 1.217 114 L HN 0.678 nan 8.230 nan 0.000 0.420 115 V N 0.745 120.678 119.914 0.032 0.000 2.732 115 V HA 0.607 4.728 4.120 0.002 0.000 0.310 115 V C 0.645 176.770 176.094 0.053 0.000 1.053 115 V CA -0.726 61.630 62.300 0.093 0.000 0.957 115 V CB 1.608 33.486 31.823 0.093 0.000 1.018 115 V HN 0.864 nan 8.190 nan 0.000 0.452 116 S N 1.118 116.887 115.700 0.114 0.000 3.524 116 S HA -0.152 4.319 4.470 0.002 0.000 0.377 116 S C 0.512 175.048 174.600 -0.106 0.000 0.949 116 S CA 1.053 59.256 58.200 0.004 0.000 1.264 116 S CB -1.746 61.449 63.200 -0.008 0.000 0.918 116 S HN 1.844 nan 8.310 nan 0.000 0.517 117 T N -1.346 113.132 114.554 -0.126 0.000 2.880 117 T HA 0.864 5.215 4.350 0.002 0.000 0.279 117 T C 0.902 175.559 174.700 -0.072 0.000 0.990 117 T CA 0.398 62.365 62.100 -0.222 0.000 0.938 117 T CB 1.933 70.596 68.868 -0.342 0.000 1.206 117 T HN 1.793 nan 8.240 nan 0.000 0.573 118 G N -0.375 108.435 108.800 0.017 0.000 2.337 118 G HA2 -0.089 3.872 3.960 0.002 0.000 0.197 118 G HA3 -0.089 3.872 3.960 0.002 0.000 0.197 118 G C 0.273 175.327 174.900 0.256 0.000 1.238 118 G CA 0.161 45.328 45.100 0.111 0.000 1.119 118 G HN 1.167 nan 8.290 nan 0.000 0.514 119 W N -0.655 120.688 121.300 0.072 0.000 2.699 119 W HA 0.515 5.176 4.660 0.002 0.000 0.267 119 W C -0.171 176.232 176.519 -0.193 0.000 1.182 119 W CA 1.429 58.789 57.345 0.025 0.000 1.453 119 W CB 0.555 30.040 29.460 0.043 0.000 1.054 119 W HN 0.505 nan 8.180 nan 0.000 0.595 120 D N 1.713 121.744 120.400 -0.614 0.000 2.319 120 D HA 0.307 4.948 4.640 0.002 0.000 0.237 120 D C -2.740 173.313 176.300 -0.411 0.000 1.353 120 D CA -1.427 52.345 54.000 -0.380 0.000 0.992 120 D CB 1.873 42.487 40.800 -0.309 0.000 1.368 120 D HN -0.249 nan 8.370 nan 0.000 0.564 121 P HA 0.611 nan 4.420 nan 0.000 0.276 121 P C 0.551 177.817 177.300 -0.058 0.000 1.244 121 P CA 0.071 63.135 63.100 -0.061 0.000 0.801 121 P CB 1.766 33.373 31.700 -0.155 0.000 1.006 122 G N 0.581 109.408 108.800 0.044 0.000 1.781 122 G HA2 -0.190 3.771 3.960 0.002 0.000 0.082 122 G HA3 -0.190 3.771 3.960 0.002 0.000 0.082 122 G C 0.869 175.902 174.900 0.221 0.000 0.919 122 G CA 0.022 45.167 45.100 0.076 0.000 1.202 122 G HN 0.329 nan 8.290 nan 0.000 0.393 123 M N 0.321 120.131 119.600 0.350 0.000 2.132 123 M HA 0.219 4.700 4.480 0.002 0.000 0.263 123 M C 2.474 179.025 176.300 0.418 0.000 1.065 123 M CA 1.449 56.999 55.300 0.417 0.000 1.122 123 M CB -1.396 31.569 32.600 0.608 0.000 1.365 123 M HN 0.320 nan 8.290 nan 0.000 0.411 124 F N 1.544 121.649 119.950 0.258 0.000 2.126 124 F HA -0.176 4.352 4.527 0.002 0.000 0.299 124 F C 2.766 178.620 175.800 0.090 0.000 1.096 124 F CA 1.371 59.486 58.000 0.192 0.000 1.255 124 F CB -1.481 37.704 39.000 0.307 0.000 0.997 124 F HN 0.205 nan 8.300 nan 0.000 0.479 125 S N 0.538 116.424 115.700 0.311 0.000 2.359 125 S HA -0.211 4.260 4.470 0.002 0.000 0.224 125 S C 2.205 176.860 174.600 0.092 0.000 1.035 125 S CA 1.578 59.877 58.200 0.165 0.000 1.018 125 S CB -0.802 62.474 63.200 0.127 0.000 0.876 125 S HN 0.338 nan 8.310 nan 0.000 0.448 126 I N 2.430 123.064 120.570 0.107 0.000 2.226 126 I HA -0.200 3.971 4.170 0.002 0.000 0.245 126 I C 2.658 178.813 176.117 0.063 0.000 1.100 126 I CA 1.093 62.430 61.300 0.061 0.000 1.374 126 I CB -0.461 37.630 38.000 0.152 0.000 1.057 126 I HN 0.383 nan 8.210 nan 0.000 0.413 127 N N 1.206 119.914 118.700 0.012 0.000 2.106 127 N HA -0.189 4.552 4.740 0.002 0.000 0.188 127 N C 2.085 177.585 175.510 -0.016 0.000 1.029 127 N CA 1.254 54.269 53.050 -0.059 0.000 0.848 127 N CB 0.037 38.293 38.487 -0.385 0.000 1.007 127 N HN 0.277 nan 8.380 nan 0.000 0.423 128 R N 0.341 120.824 120.500 -0.028 0.000 2.112 128 R HA -0.148 4.193 4.340 0.002 0.000 0.242 128 R C 2.333 178.600 176.300 -0.056 0.000 1.137 128 R CA 1.760 57.835 56.100 -0.042 0.000 0.944 128 R CB -0.507 29.784 30.300 -0.015 0.000 0.857 128 R HN 0.124 nan 8.270 nan 0.000 0.435 129 V N -0.147 119.735 119.914 -0.053 0.000 2.261 129 V HA -0.277 3.844 4.120 0.002 0.000 0.246 129 V C 1.975 178.022 176.094 -0.078 0.000 1.047 129 V CA 1.827 64.070 62.300 -0.095 0.000 1.015 129 V CB -0.685 31.055 31.823 -0.138 0.000 0.642 129 V HN 0.266 nan 8.190 nan 0.000 0.446 130 Y N 0.723 120.993 120.300 -0.051 0.000 2.128 130 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 130 Y C 2.548 178.402 175.900 -0.077 0.000 1.154 130 Y CA 1.528 59.599 58.100 -0.048 0.000 1.149 130 Y CB -1.029 37.408 38.460 -0.038 0.000 0.976 130 Y HN 0.188 nan 8.280 nan 0.000 0.505 131 A N -0.353 122.511 122.820 0.074 0.000 1.898 131 A HA -0.081 4.240 4.320 0.002 0.000 0.216 131 A C 2.409 179.882 177.584 -0.185 0.000 1.181 131 A CA 1.776 53.792 52.037 -0.036 0.000 0.620 131 A CB -1.209 17.766 19.000 -0.041 0.000 0.819 131 A HN 0.388 nan 8.150 nan 0.000 0.442 132 A N -0.461 122.180 122.820 -0.299 0.000 2.014 132 A HA 0.291 4.612 4.320 0.002 0.000 0.218 132 A C 2.376 179.788 177.584 -0.286 0.000 1.163 132 A CA 1.675 53.317 52.037 -0.660 0.000 0.652 132 A CB -0.699 17.977 19.000 -0.539 0.000 0.808 132 A HN 0.920 nan 8.150 nan 0.000 0.449 133 A N -0.744 122.010 122.820 -0.110 0.000 1.897 133 A HA 0.101 4.422 4.320 0.002 0.000 0.215 133 A C 2.185 179.768 177.584 -0.001 0.000 1.181 133 A CA 1.567 53.590 52.037 -0.022 0.000 0.620 133 A CB -0.664 18.337 19.000 0.002 0.000 0.821 133 A HN 0.302 nan 8.150 nan 0.000 0.443 134 V N 0.216 120.127 119.914 -0.006 0.000 2.323 134 V HA -0.070 4.051 4.120 0.002 0.000 0.244 134 V C 0.786 176.873 176.094 -0.011 0.000 1.041 134 V CA 1.354 63.655 62.300 0.001 0.000 1.025 134 V CB -0.685 31.139 31.823 0.002 0.000 0.656 134 V HN 0.601 nan 8.190 nan 0.000 0.451 135 L N -0.644 120.566 121.223 -0.022 0.000 2.315 135 L HA 0.683 5.024 4.340 0.002 0.000 0.278 135 L C 1.203 178.173 176.870 0.167 0.000 1.088 135 L CA 0.212 55.074 54.840 0.036 0.000 0.899 135 L CB -0.365 41.716 42.059 0.038 0.000 1.277 135 L HN -0.004 nan 8.230 nan 0.000 0.431 136 A N 2.111 125.012 122.820 0.135 0.000 1.896 136 A HA -0.243 4.077 4.320 0.002 0.000 0.220 136 A C 1.165 178.856 177.584 0.178 0.000 1.206 136 A CA 1.671 53.801 52.037 0.155 0.000 0.647 136 A CB -0.510 18.539 19.000 0.081 0.000 0.828 136 A HN 0.766 nan 8.150 nan 0.000 0.455 137 E N -0.303 119.970 120.200 0.122 0.000 2.081 137 E HA 0.485 4.836 4.350 0.002 0.000 0.276 137 E C -0.829 175.815 176.600 0.072 0.000 0.950 137 E CA -0.366 56.048 56.400 0.024 0.000 0.776 137 E CB 0.470 30.187 29.700 0.028 0.000 1.094 137 E HN 0.796 nan 8.360 nan 0.000 0.402 138 H N 0.974 120.059 119.070 0.026 0.000 2.990 138 H HA 0.516 5.073 4.556 0.002 0.000 0.343 138 H C -1.095 174.243 175.328 0.017 0.000 1.270 138 H CA -1.095 54.971 56.048 0.031 0.000 1.118 138 H CB 0.919 30.695 29.762 0.024 0.000 1.861 138 H HN 0.249 nan 8.280 nan 0.000 0.544 139 Q N 0.489 120.389 119.800 0.167 0.000 2.356 139 Q HA 0.370 4.711 4.340 0.002 0.000 0.270 139 Q C -1.388 174.694 176.000 0.138 0.000 1.058 139 Q CA -0.948 54.922 55.803 0.111 0.000 0.802 139 Q CB 3.213 32.026 28.738 0.125 0.000 1.303 139 Q HN 0.646 nan 8.270 nan 0.000 0.444 140 Q N 1.567 121.343 119.800 -0.039 0.000 2.315 140 Q HA 0.468 4.809 4.340 0.002 0.000 0.273 140 Q C -1.812 173.892 176.000 -0.493 0.000 1.053 140 Q CA -0.503 55.239 55.803 -0.101 0.000 0.817 140 Q CB 1.633 30.348 28.738 -0.037 0.000 1.326 140 Q HN 0.728 nan 8.270 nan 0.000 0.423 141 H N -0.039 119.004 119.070 -0.045 0.000 2.961 141 H HA 0.548 5.105 4.556 0.002 0.000 0.371 141 H C -1.131 174.056 175.328 -0.234 0.000 1.190 141 H CA -0.480 55.461 56.048 -0.179 0.000 1.138 141 H CB 2.389 32.069 29.762 -0.137 0.000 1.816 141 H HN 0.582 nan 8.280 nan 0.000 0.551 142 T N 0.895 115.222 114.554 -0.378 0.000 2.893 142 T HA 0.716 5.067 4.350 0.002 0.000 0.291 142 T C -1.576 172.716 174.700 -0.680 0.000 1.028 142 T CA -0.600 61.258 62.100 -0.404 0.000 0.995 142 T CB 0.676 69.332 68.868 -0.353 0.000 1.051 142 T HN 0.317 nan 8.240 nan 0.000 0.470 143 F N 2.288 122.087 119.950 -0.250 0.000 2.561 143 F HA 0.652 5.179 4.527 0.001 0.000 0.313 143 F C -0.543 175.317 175.800 0.100 0.000 1.126 143 F CA -0.983 57.017 58.000 0.000 0.000 0.918 143 F CB 1.792 40.830 39.000 0.065 0.000 1.199 143 F HN 0.496 nan 8.300 nan 0.000 0.444 144 W N 2.091 123.840 121.300 0.749 0.000 2.627 144 W HA 0.608 5.269 4.660 0.001 0.000 0.339 144 W C 0.442 177.309 176.519 0.580 0.000 1.058 144 W CA -0.819 56.823 57.345 0.495 0.000 1.223 144 W CB 1.292 30.840 29.460 0.146 0.000 1.389 144 W HN 0.888 nan 8.180 nan 0.000 0.541 145 G N 2.550 111.846 108.800 0.825 0.000 2.568 145 G HA2 -0.207 3.754 3.960 0.002 0.000 0.222 145 G HA3 -0.207 3.754 3.960 0.002 0.000 0.222 145 G C -2.806 172.373 174.900 0.464 0.000 1.321 145 G CA -1.249 44.299 45.100 0.747 0.000 0.893 145 G HN 0.281 nan 8.290 nan 0.000 0.569 146 P HA 0.425 nan 4.420 nan 0.000 0.261 146 P C 0.540 177.973 177.300 0.222 0.000 1.165 146 P CA 1.611 64.863 63.100 0.254 0.000 0.759 146 P CB 0.540 32.324 31.700 0.140 0.000 0.772 147 G N 2.088 110.934 108.800 0.077 0.000 2.349 147 G HA2 0.370 4.331 3.960 0.002 0.000 0.294 147 G HA3 0.370 4.331 3.960 0.002 0.000 0.294 147 G C -2.096 172.579 174.900 -0.376 0.000 1.380 147 G CA -0.689 44.300 45.100 -0.186 0.000 0.811 147 G HN 0.578 nan 8.290 nan 0.000 0.519 148 L N 1.806 122.842 121.223 -0.311 0.000 2.260 148 L HA 0.653 4.994 4.340 0.002 0.000 0.289 148 L C 0.465 177.218 176.870 -0.196 0.000 1.057 148 L CA -0.286 54.428 54.840 -0.210 0.000 0.811 148 L CB 0.895 42.919 42.059 -0.057 0.000 1.184 148 L HN 0.537 nan 8.230 nan 0.000 0.429 149 S N 4.085 119.703 115.700 -0.136 0.000 2.439 149 S HA 0.169 4.640 4.470 0.002 0.000 0.282 149 S C 1.002 175.651 174.600 0.082 0.000 1.170 149 S CA -0.261 57.975 58.200 0.061 0.000 1.054 149 S CB 0.744 63.925 63.200 -0.032 0.000 0.956 149 S HN 0.798 nan 8.310 nan 0.000 0.490 150 Q N 3.626 123.493 119.800 0.112 0.000 2.046 150 Q HA -0.050 4.291 4.340 0.002 0.000 0.200 150 Q C 2.235 178.257 176.000 0.037 0.000 0.975 150 Q CA 1.599 57.444 55.803 0.069 0.000 0.836 150 Q CB -0.476 28.310 28.738 0.080 0.000 0.896 150 Q HN 0.942 nan 8.270 nan 0.000 0.428 151 G N 0.102 108.924 108.800 0.037 0.000 2.418 151 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 151 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 151 G C 1.109 175.943 174.900 -0.110 0.000 1.158 151 G CA 0.774 45.867 45.100 -0.012 0.000 0.771 151 G HN 0.390 nan 8.290 nan 0.000 0.545 152 H N 0.422 119.456 119.070 -0.061 0.000 2.389 152 H HA 0.001 4.558 4.556 0.001 0.000 0.299 152 H C 2.940 178.259 175.328 -0.015 0.000 1.081 152 H CA 1.344 57.342 56.048 -0.084 0.000 1.345 152 H CB 0.128 29.820 29.762 -0.118 0.000 1.393 152 H HN 0.329 nan 8.280 nan 0.000 0.520 153 S N 0.424 116.172 115.700 0.080 0.000 2.371 153 S HA -0.143 4.327 4.470 0.002 0.000 0.224 153 S C 1.860 176.461 174.600 0.001 0.000 1.029 153 S CA 1.375 59.601 58.200 0.042 0.000 0.978 153 S CB -0.168 63.042 63.200 0.018 0.000 0.833 153 S HN 0.514 nan 8.310 nan 0.000 0.466 154 D N 1.688 122.067 120.400 -0.034 0.000 2.144 154 D HA -0.042 4.599 4.640 0.002 0.000 0.199 154 D C 1.913 178.150 176.300 -0.106 0.000 0.984 154 D CA 1.184 55.149 54.000 -0.059 0.000 0.834 154 D CB -0.264 40.499 40.800 -0.062 0.000 0.955 154 D HN 0.295 nan 8.370 nan 0.000 0.465 155 A N 0.498 123.200 122.820 -0.195 0.000 1.865 155 A HA -0.136 4.185 4.320 0.002 0.000 0.217 155 A C 2.441 179.983 177.584 -0.069 0.000 1.191 155 A CA 1.419 53.305 52.037 -0.252 0.000 0.623 155 A CB -1.094 17.579 19.000 -0.544 0.000 0.826 155 A HN 0.386 nan 8.150 nan 0.000 0.444 156 L N -1.266 119.972 121.223 0.025 0.000 2.043 156 L HA -0.234 4.107 4.340 0.002 0.000 0.212 156 L C 2.862 179.721 176.870 -0.020 0.000 1.075 156 L CA 1.740 56.590 54.840 0.017 0.000 0.752 156 L CB -0.463 41.609 42.059 0.021 0.000 0.891 156 L HN 0.387 nan 8.230 nan 0.000 0.432 157 R N -0.391 120.095 120.500 -0.023 0.000 2.189 157 R HA -0.056 4.285 4.340 0.002 0.000 0.223 157 R C 1.735 178.018 176.300 -0.027 0.000 1.092 157 R CA 0.542 56.626 56.100 -0.027 0.000 0.989 157 R CB 0.029 30.317 30.300 -0.020 0.000 0.876 157 R HN 0.297 nan 8.270 nan 0.000 0.457 158 R N 0.505 120.983 120.500 -0.036 0.000 2.325 158 R HA 0.147 4.488 4.340 0.002 0.000 0.214 158 R C 0.219 176.506 176.300 -0.021 0.000 0.961 158 R CA 0.289 56.371 56.100 -0.031 0.000 1.086 158 R CB -0.032 30.242 30.300 -0.044 0.000 1.037 158 R HN 0.206 nan 8.270 nan 0.000 0.493 159 I N 4.156 124.716 120.570 -0.017 0.000 2.325 159 I HA 0.161 4.331 4.170 0.002 0.000 0.291 159 I C -1.992 174.123 176.117 -0.002 0.000 1.019 159 I CA -2.254 59.041 61.300 -0.008 0.000 1.302 159 I CB 1.254 39.249 38.000 -0.008 0.000 1.401 159 I HN -0.348 nan 8.210 nan 0.000 0.485 160 P HA 0.035 nan 4.420 nan 0.000 0.264 160 P C 0.815 178.119 177.300 0.007 0.000 1.193 160 P CA 0.636 63.737 63.100 0.002 0.000 0.763 160 P CB 0.691 32.392 31.700 0.002 0.000 0.810 161 G N 1.592 110.394 108.800 0.004 0.000 2.176 161 G HA2 -0.203 3.758 3.960 0.002 0.000 0.232 161 G HA3 -0.203 3.758 3.960 0.002 0.000 0.232 161 G C -0.033 174.879 174.900 0.021 0.000 0.986 161 G CA -0.244 44.861 45.100 0.010 0.000 0.643 161 G HN 0.517 nan 8.290 nan 0.000 0.522 162 V N 1.627 121.549 119.914 0.012 0.000 2.408 162 V HA 0.306 4.427 4.120 0.002 0.000 0.267 162 V C 1.401 177.477 176.094 -0.030 0.000 1.047 162 V CA 0.718 63.019 62.300 0.002 0.000 0.937 162 V CB 1.315 33.130 31.823 -0.013 0.000 0.999 162 V HN 0.492 nan 8.190 nan 0.000 0.472 163 Q N 3.251 123.022 119.800 -0.049 0.000 2.061 163 Q HA 0.123 4.464 4.340 0.002 0.000 0.195 163 Q C 0.216 176.134 176.000 -0.137 0.000 0.967 163 Q CA 1.059 56.818 55.803 -0.073 0.000 0.829 163 Q CB 0.310 29.009 28.738 -0.065 0.000 0.900 163 Q HN 0.622 nan 8.270 nan 0.000 0.450 164 K N -0.845 119.401 120.400 -0.258 0.000 2.426 164 K HA 0.767 5.088 4.320 0.002 0.000 0.251 164 K C -1.637 174.675 176.600 -0.479 0.000 0.941 164 K CA -0.596 55.422 56.287 -0.449 0.000 0.808 164 K CB 2.478 34.456 32.500 -0.870 0.000 1.265 164 K HN 0.093 nan 8.250 nan 0.000 0.432 165 A N 1.056 123.718 122.820 -0.264 0.000 2.605 165 A HA 0.743 5.064 4.320 0.002 0.000 0.294 165 A C -1.847 175.878 177.584 0.234 0.000 1.062 165 A CA -0.651 51.379 52.037 -0.012 0.000 0.682 165 A CB 1.793 20.768 19.000 -0.042 0.000 1.278 165 A HN 0.369 nan 8.150 nan 0.000 0.410 166 V N 1.108 121.173 119.914 0.252 0.000 3.087 166 V HA 0.682 4.803 4.120 0.002 0.000 0.306 166 V C -1.296 174.746 176.094 -0.086 0.000 1.187 166 V CA -0.425 61.900 62.300 0.042 0.000 0.999 166 V CB 2.120 33.913 31.823 -0.051 0.000 1.049 166 V HN 1.007 nan 8.190 nan 0.000 0.431 167 Q N 2.997 122.689 119.800 -0.181 0.000 2.356 167 Q HA 0.485 4.826 4.340 0.002 0.000 0.270 167 Q C -2.256 173.564 176.000 -0.300 0.000 1.058 167 Q CA -0.475 55.255 55.803 -0.121 0.000 0.802 167 Q CB 2.124 30.927 28.738 0.110 0.000 1.303 167 Q HN 0.721 nan 8.270 nan 0.000 0.444 168 Y N 0.538 120.888 120.300 0.082 0.000 2.377 168 Y HA 0.381 4.932 4.550 0.001 0.000 0.339 168 Y C 0.161 176.063 175.900 0.005 0.000 1.011 168 Y CA -0.513 57.606 58.100 0.031 0.000 1.093 168 Y CB 2.257 40.783 38.460 0.111 0.000 1.201 168 Y HN 0.356 nan 8.280 nan 0.000 0.455 169 T N 4.896 119.529 114.554 0.131 0.000 2.767 169 T HA 0.582 4.933 4.350 0.002 0.000 0.284 169 T C -0.886 173.985 174.700 0.286 0.000 0.973 169 T CA -0.563 61.624 62.100 0.144 0.000 0.996 169 T CB 0.346 69.281 68.868 0.112 0.000 0.927 169 T HN 0.204 nan 8.240 nan 0.000 0.456 170 L N 6.237 127.643 121.223 0.304 0.000 2.349 170 L HA 0.491 4.832 4.340 0.002 0.000 0.278 170 L C -2.329 174.766 176.870 0.374 0.000 0.996 170 L CA -2.063 52.957 54.840 0.301 0.000 0.825 170 L CB 1.433 43.611 42.059 0.197 0.000 1.243 170 L HN 0.375 nan 8.230 nan 0.000 0.412 171 P HA 0.232 nan 4.420 nan 0.000 0.279 171 P C -0.756 176.584 177.300 0.066 0.000 1.252 171 P CA -0.735 62.500 63.100 0.224 0.000 0.811 171 P CB 1.339 33.217 31.700 0.298 0.000 1.035 172 S N 0.238 115.931 115.700 -0.012 0.000 2.422 172 S HA 0.380 4.851 4.470 0.002 0.000 0.298 172 S C 1.472 176.000 174.600 -0.121 0.000 1.118 172 S CA 0.069 58.255 58.200 -0.024 0.000 1.083 172 S CB -0.346 62.856 63.200 0.005 0.000 0.971 172 S HN 0.432 nan 8.310 nan 0.000 0.478 173 E N 3.763 123.893 120.200 -0.117 0.000 2.160 173 E HA -0.184 4.167 4.350 0.002 0.000 0.195 173 E C 1.310 177.795 176.600 -0.190 0.000 0.991 173 E CA 1.888 58.182 56.400 -0.177 0.000 0.810 173 E CB -0.826 28.807 29.700 -0.112 0.000 0.742 173 E HN 0.904 nan 8.360 nan 0.000 0.466 174 D N 0.012 120.337 120.400 -0.124 0.000 2.097 174 D HA -0.056 4.585 4.640 0.002 0.000 0.195 174 D C 2.353 178.572 176.300 -0.134 0.000 0.989 174 D CA 1.643 55.578 54.000 -0.108 0.000 0.827 174 D CB -0.392 40.371 40.800 -0.061 0.000 0.966 174 D HN 0.491 nan 8.370 nan 0.000 0.456 175 A N 1.765 124.515 122.820 -0.117 0.000 1.908 175 A HA -0.142 4.179 4.320 0.002 0.000 0.218 175 A C 2.262 179.699 177.584 -0.245 0.000 1.181 175 A CA 0.784 52.784 52.037 -0.061 0.000 0.627 175 A CB -0.849 18.259 19.000 0.180 0.000 0.818 175 A HN 0.236 nan 8.150 nan 0.000 0.445 176 L N -0.123 120.721 121.223 -0.631 0.000 2.043 176 L HA -0.213 4.128 4.340 0.002 0.000 0.212 176 L C 2.451 179.059 176.870 -0.438 0.000 1.075 176 L CA 2.389 56.671 54.840 -0.930 0.000 0.752 176 L CB -0.657 40.828 42.059 -0.956 0.000 0.891 176 L HN 0.520 nan 8.230 nan 0.000 0.432 177 E N 0.139 120.163 120.200 -0.293 0.000 2.046 177 E HA -0.196 4.155 4.350 0.002 0.000 0.190 177 E C 1.963 178.485 176.600 -0.131 0.000 0.982 177 E CA 0.768 57.057 56.400 -0.185 0.000 0.800 177 E CB -0.278 29.337 29.700 -0.142 0.000 0.756 177 E HN 0.567 nan 8.360 nan 0.000 0.449 178 K N 1.267 121.596 120.400 -0.118 0.000 2.113 178 K HA -0.124 4.197 4.320 0.002 0.000 0.208 178 K C 2.257 178.807 176.600 -0.083 0.000 1.047 178 K CA 1.272 57.507 56.287 -0.086 0.000 0.928 178 K CB -0.397 32.054 32.500 -0.081 0.000 0.716 178 K HN 0.086 nan 8.250 nan 0.000 0.446 179 A N 2.302 125.056 122.820 -0.110 0.000 1.877 179 A HA -0.169 4.152 4.320 0.002 0.000 0.216 179 A C 2.195 179.775 177.584 -0.007 0.000 1.186 179 A CA 1.226 53.224 52.037 -0.064 0.000 0.620 179 A CB -0.415 18.593 19.000 0.013 0.000 0.822 179 A HN 0.201 nan 8.150 nan 0.000 0.443 180 R N -0.473 120.000 120.500 -0.045 0.000 2.159 180 R HA -0.071 4.270 4.340 0.002 0.000 0.237 180 R C 0.776 177.072 176.300 -0.008 0.000 1.131 180 R CA 1.147 57.233 56.100 -0.024 0.000 0.982 180 R CB -0.227 30.038 30.300 -0.058 0.000 0.868 180 R HN 0.490 nan 8.270 nan 0.000 0.453 181 R N -0.002 120.486 120.500 -0.019 0.000 2.694 181 R HA 0.142 4.483 4.340 0.002 0.000 0.334 181 R C 0.472 176.774 176.300 0.002 0.000 1.143 181 R CA 0.256 56.350 56.100 -0.011 0.000 1.073 181 R CB 0.663 30.949 30.300 -0.024 0.000 1.366 181 R HN 0.194 nan 8.270 nan 0.000 0.577 182 G N 2.414 111.228 108.800 0.023 0.000 2.361 182 G HA2 -0.316 3.644 3.960 0.002 0.000 0.294 182 G HA3 -0.316 3.644 3.960 0.002 0.000 0.294 182 G C -0.007 174.908 174.900 0.026 0.000 1.004 182 G CA 0.814 45.940 45.100 0.043 0.000 0.870 182 G HN 0.648 nan 8.290 nan 0.000 0.510 183 E N -1.920 118.280 120.200 -0.000 0.000 4.052 183 E HA 0.622 4.973 4.350 0.002 0.000 0.219 183 E C 0.671 177.250 176.600 -0.035 0.000 1.166 183 E CA -0.099 56.295 56.400 -0.011 0.000 1.338 183 E CB 0.847 30.538 29.700 -0.016 0.000 1.212 183 E HN 0.692 nan 8.360 nan 0.000 0.432 184 A N 0.808 123.597 122.820 -0.052 0.000 2.671 184 A HA 0.430 4.751 4.320 0.002 0.000 0.265 184 A C 1.102 178.671 177.584 -0.026 0.000 1.148 184 A CA 0.061 52.032 52.037 -0.110 0.000 0.977 184 A CB 0.433 19.257 19.000 -0.292 0.000 1.242 184 A HN 0.381 nan 8.150 nan 0.000 0.591 185 G N 0.062 108.904 108.800 0.070 0.000 2.460 185 G HA2 0.298 4.259 3.960 0.002 0.000 0.230 185 G HA3 0.298 4.259 3.960 0.002 0.000 0.230 185 G C -0.020 174.940 174.900 0.101 0.000 1.248 185 G CA 0.843 46.028 45.100 0.142 0.000 0.863 185 G HN 0.376 nan 8.290 nan 0.000 0.549 186 D N -1.544 118.918 120.400 0.102 0.000 2.718 186 D HA -0.135 4.506 4.640 0.002 0.000 0.242 186 D C -0.335 175.999 176.300 0.057 0.000 1.123 186 D CA 0.970 55.002 54.000 0.054 0.000 0.690 186 D CB -0.813 40.003 40.800 0.026 0.000 1.059 186 D HN 0.238 nan 8.370 nan 0.000 0.429 187 L N 0.008 121.289 121.223 0.096 0.000 2.466 187 L HA 0.564 4.905 4.340 0.002 0.000 0.258 187 L C 0.428 177.337 176.870 0.065 0.000 0.973 187 L CA -0.338 54.539 54.840 0.062 0.000 0.826 187 L CB 2.161 44.242 42.059 0.037 0.000 1.372 187 L HN 0.123 nan 8.230 nan 0.000 0.409 188 T N -1.560 113.004 114.554 0.016 0.000 2.910 188 T HA 0.541 4.892 4.350 0.002 0.000 0.287 188 T C 0.991 175.689 174.700 -0.004 0.000 1.050 188 T CA -0.172 61.922 62.100 -0.010 0.000 1.011 188 T CB 1.410 70.265 68.868 -0.021 0.000 1.195 188 T HN 0.624 nan 8.240 nan 0.000 0.540 189 G N 0.182 108.991 108.800 0.014 0.000 2.469 189 G HA2 -0.179 3.782 3.960 0.002 0.000 0.220 189 G HA3 -0.179 3.782 3.960 0.002 0.000 0.220 189 G C 1.309 176.434 174.900 0.376 0.000 1.136 189 G CA 0.519 45.744 45.100 0.209 0.000 0.759 189 G HN 0.750 nan 8.290 nan 0.000 0.562 190 K N 0.039 120.511 120.400 0.120 0.000 2.283 190 K HA -0.052 4.269 4.320 0.002 0.000 0.202 190 K C 2.433 179.079 176.600 0.077 0.000 1.048 190 K CA 1.091 57.330 56.287 -0.081 0.000 0.948 190 K CB 0.009 32.268 32.500 -0.402 0.000 0.742 190 K HN 0.473 nan 8.250 nan 0.000 0.458 191 Q N -0.518 119.327 119.800 0.075 0.000 2.319 191 Q HA 0.012 4.353 4.340 0.002 0.000 0.209 191 Q C 1.077 177.128 176.000 0.086 0.000 0.884 191 Q CA 0.789 56.635 55.803 0.071 0.000 0.938 191 Q CB 0.680 29.438 28.738 0.032 0.000 1.098 191 Q HN 0.217 nan 8.270 nan 0.000 0.517 192 T N -3.492 111.119 114.554 0.096 0.000 3.044 192 T HA 0.202 4.553 4.350 0.002 0.000 0.260 192 T C -0.067 174.575 174.700 -0.096 0.000 1.019 192 T CA -0.211 61.887 62.100 -0.002 0.000 0.921 192 T CB 0.062 68.871 68.868 -0.098 0.000 1.053 192 T HN 0.117 nan 8.240 nan 0.000 0.533 193 H N 0.189 119.428 119.070 0.281 0.000 2.768 193 H HA 0.736 5.293 4.556 0.002 0.000 0.371 193 H C -0.881 174.621 175.328 0.290 0.000 1.151 193 H CA -0.895 55.346 56.048 0.322 0.000 1.165 193 H CB 2.038 32.060 29.762 0.432 0.000 1.722 193 H HN 0.016 nan 8.280 nan 0.000 0.543 194 K N 1.259 121.865 120.400 0.344 0.000 2.259 194 K HA 0.533 4.854 4.320 0.002 0.000 0.252 194 K C -0.987 175.724 176.600 0.186 0.000 0.936 194 K CA -0.883 55.550 56.287 0.242 0.000 0.810 194 K CB 1.284 33.889 32.500 0.177 0.000 1.143 194 K HN 0.437 nan 8.250 nan 0.000 0.427 195 R N 2.325 122.914 120.500 0.148 0.000 2.265 195 R HA 0.232 4.573 4.340 0.002 0.000 0.328 195 R C -1.254 175.107 176.300 0.100 0.000 0.969 195 R CA -0.333 55.829 56.100 0.103 0.000 0.832 195 R CB 1.211 31.607 30.300 0.159 0.000 1.139 195 R HN 0.570 nan 8.270 nan 0.000 0.457 196 Q N 3.479 123.339 119.800 0.100 0.000 2.333 196 Q HA 0.388 4.729 4.340 0.002 0.000 0.265 196 Q C -1.260 174.709 176.000 -0.051 0.000 0.989 196 Q CA -0.628 55.191 55.803 0.026 0.000 0.842 196 Q CB 1.182 30.006 28.738 0.144 0.000 1.262 196 Q HN 0.657 nan 8.270 nan 0.000 0.451 197 C N 4.596 123.721 119.300 -0.291 0.000 2.303 197 C HA 0.562 5.023 4.460 0.002 0.000 0.326 197 C C -0.890 173.694 174.990 -0.677 0.000 1.285 197 C CA -0.626 58.184 59.018 -0.348 0.000 1.675 197 C CB -0.335 27.190 27.740 -0.359 0.000 2.289 197 C HN 0.725 nan 8.230 nan 0.000 0.512 198 F N 2.782 122.652 119.950 -0.133 0.000 2.427 198 F HA 0.601 5.129 4.527 0.002 0.000 0.348 198 F C 0.106 175.862 175.800 -0.073 0.000 1.125 198 F CA -0.471 57.452 58.000 -0.129 0.000 0.989 198 F CB 1.306 40.159 39.000 -0.246 0.000 1.165 198 F HN 0.256 nan 8.300 nan 0.000 0.442 199 V N 3.936 123.792 119.914 -0.098 0.000 2.735 199 V HA 0.571 4.692 4.120 0.002 0.000 0.310 199 V C -0.677 175.402 176.094 -0.025 0.000 1.061 199 V CA -0.982 61.230 62.300 -0.147 0.000 0.913 199 V CB 2.258 33.875 31.823 -0.343 0.000 1.005 199 V HN 0.369 nan 8.190 nan 0.000 0.428 200 V N 3.196 123.054 119.914 -0.093 0.000 2.357 200 V HA 0.932 5.053 4.120 0.002 0.000 0.284 200 V C 0.171 176.306 176.094 0.068 0.000 1.018 200 V CA 0.071 62.359 62.300 -0.019 0.000 0.841 200 V CB 1.075 32.768 31.823 -0.216 0.000 0.991 200 V HN 1.197 nan 8.190 nan 0.000 0.437 201 A N 3.527 126.465 122.820 0.196 0.000 2.597 201 A HA 0.505 4.826 4.320 0.002 0.000 0.292 201 A C -1.020 176.663 177.584 0.166 0.000 1.057 201 A CA -0.672 51.466 52.037 0.168 0.000 0.674 201 A CB 1.174 20.302 19.000 0.214 0.000 1.278 201 A HN 0.653 nan 8.150 nan 0.000 0.416 202 D N 1.062 121.473 120.400 0.019 0.000 2.472 202 D HA 0.286 4.927 4.640 0.002 0.000 0.237 202 D C 1.527 177.596 176.300 -0.384 0.000 1.141 202 D CA 0.814 54.749 54.000 -0.108 0.000 0.875 202 D CB 1.431 42.175 40.800 -0.093 0.000 1.192 202 D HN 0.688 nan 8.370 nan 0.000 0.450 203 A N 3.891 126.363 122.820 -0.579 0.000 2.024 203 A HA -0.125 4.196 4.320 0.002 0.000 0.220 203 A C 2.097 179.271 177.584 -0.684 0.000 1.164 203 A CA 1.899 53.282 52.037 -1.091 0.000 0.643 203 A CB -0.399 18.268 19.000 -0.556 0.000 0.806 203 A HN 0.670 nan 8.150 nan 0.000 0.451 204 A N -0.226 122.378 122.820 -0.359 0.000 1.972 204 A HA -0.147 4.174 4.320 0.002 0.000 0.219 204 A C 1.530 179.005 177.584 -0.181 0.000 1.169 204 A CA 1.626 53.533 52.037 -0.217 0.000 0.635 204 A CB -0.333 18.585 19.000 -0.137 0.000 0.810 204 A HN 0.464 nan 8.150 nan 0.000 0.446 205 D N -1.529 118.765 120.400 -0.177 0.000 2.340 205 D HA 0.008 4.649 4.640 0.002 0.000 0.220 205 D C 1.044 177.315 176.300 -0.047 0.000 1.039 205 D CA 0.222 54.176 54.000 -0.077 0.000 0.866 205 D CB -0.173 40.611 40.800 -0.028 0.000 0.913 205 D HN 0.454 nan 8.370 nan 0.000 0.523 206 H N 1.335 120.210 119.070 -0.325 0.000 2.293 206 H HA -0.097 4.460 4.556 0.002 0.000 0.300 206 H C 2.029 177.210 175.328 -0.245 0.000 1.082 206 H CA 1.231 56.941 56.048 -0.563 0.000 1.308 206 H CB -0.203 29.064 29.762 -0.824 0.000 1.375 206 H HN 0.305 nan 8.280 nan 0.000 0.495 207 E N 0.933 121.122 120.200 -0.017 0.000 2.065 207 E HA -0.256 4.094 4.350 0.002 0.000 0.201 207 E C 2.239 178.852 176.600 0.022 0.000 1.016 207 E CA 2.169 58.574 56.400 0.008 0.000 0.818 207 E CB 0.055 29.751 29.700 -0.007 0.000 0.749 207 E HN 0.604 nan 8.360 nan 0.000 0.453 208 R N -0.118 120.389 120.500 0.011 0.000 2.189 208 R HA 0.023 4.364 4.340 0.002 0.000 0.218 208 R C 2.276 178.597 176.300 0.035 0.000 1.074 208 R CA 1.265 57.376 56.100 0.019 0.000 0.991 208 R CB -0.382 29.923 30.300 0.008 0.000 0.883 208 R HN 0.250 nan 8.270 nan 0.000 0.457 209 I N 1.400 122.007 120.570 0.062 0.000 2.406 209 I HA -0.142 4.029 4.170 0.002 0.000 0.249 209 I C 2.591 178.761 176.117 0.087 0.000 1.122 209 I CA 1.185 62.538 61.300 0.088 0.000 1.431 209 I CB -0.203 37.895 38.000 0.163 0.000 1.087 209 I HN 0.289 nan 8.210 nan 0.000 0.424 210 E N 1.457 121.746 120.200 0.147 0.000 2.160 210 E HA -0.287 4.064 4.350 0.002 0.000 0.195 210 E C 1.980 178.589 176.600 0.016 0.000 0.991 210 E CA 1.567 58.021 56.400 0.090 0.000 0.810 210 E CB -0.080 29.711 29.700 0.151 0.000 0.742 210 E HN 0.506 nan 8.360 nan 0.000 0.466 211 N N 0.972 119.688 118.700 0.027 0.000 2.106 211 N HA -0.190 4.551 4.740 0.002 0.000 0.188 211 N C 1.169 176.685 175.510 0.009 0.000 1.029 211 N CA 1.856 54.917 53.050 0.018 0.000 0.848 211 N CB -0.556 37.944 38.487 0.022 0.000 1.007 211 N HN 0.053 nan 8.380 nan 0.000 0.423 212 D N 0.668 121.072 120.400 0.007 0.000 2.182 212 D HA -0.022 4.619 4.640 0.002 0.000 0.201 212 D C 2.058 178.347 176.300 -0.019 0.000 0.986 212 D CA 0.656 54.660 54.000 0.006 0.000 0.847 212 D CB -0.072 40.732 40.800 0.007 0.000 0.942 212 D HN 0.425 nan 8.370 nan 0.000 0.467 213 I N 0.245 120.762 120.570 -0.088 0.000 2.162 213 I HA -0.160 4.011 4.170 0.002 0.000 0.238 213 I C 2.235 178.247 176.117 -0.174 0.000 1.076 213 I CA 0.822 61.973 61.300 -0.248 0.000 1.353 213 I CB -0.085 37.668 38.000 -0.412 0.000 1.063 213 I HN -0.141 nan 8.210 nan 0.000 0.408 214 R N 0.264 120.706 120.500 -0.097 0.000 2.237 214 R HA -0.094 4.247 4.340 0.002 0.000 0.219 214 R C 1.569 177.916 176.300 0.079 0.000 1.080 214 R CA 1.626 57.727 56.100 0.001 0.000 0.995 214 R CB -0.375 29.928 30.300 0.006 0.000 0.875 214 R HN 0.500 nan 8.270 nan 0.000 0.462 215 T N -2.946 111.649 114.554 0.069 0.000 3.134 215 T HA 0.214 4.565 4.350 0.002 0.000 0.260 215 T C 0.599 175.375 174.700 0.127 0.000 1.027 215 T CA -0.316 61.838 62.100 0.090 0.000 0.913 215 T CB 0.172 69.076 68.868 0.060 0.000 1.046 215 T HN -0.009 nan 8.240 nan 0.000 0.553 216 M N 3.919 123.632 119.600 0.188 0.000 2.364 216 M HA 0.234 4.715 4.480 0.002 0.000 0.342 216 M C -2.356 174.098 176.300 0.257 0.000 1.601 216 M CA -2.163 53.287 55.300 0.250 0.000 1.156 216 M CB 0.558 33.404 32.600 0.410 0.000 1.912 216 M HN -0.065 nan 8.290 nan 0.000 0.460 217 P HA -0.085 nan 4.420 nan 0.000 0.262 217 P C -0.177 177.214 177.300 0.152 0.000 1.182 217 P CA 0.380 63.566 63.100 0.143 0.000 0.761 217 P CB 0.107 31.872 31.700 0.108 0.000 0.795 218 D N 0.537 120.997 120.400 0.101 0.000 2.991 218 D HA -0.308 4.333 4.640 0.002 0.000 0.210 218 D C 0.136 176.401 176.300 -0.058 0.000 1.181 218 D CA 1.437 55.461 54.000 0.040 0.000 0.770 218 D CB -1.337 39.449 40.800 -0.023 0.000 1.017 218 D HN 0.428 nan 8.370 nan 0.000 0.389 219 Y N -1.726 118.538 120.300 -0.061 0.000 2.503 219 Y HA 0.222 4.773 4.550 0.001 0.000 0.277 219 Y C 1.623 177.207 175.900 -0.527 0.000 1.102 219 Y CA 0.651 58.526 58.100 -0.375 0.000 1.261 219 Y CB 0.327 38.510 38.460 -0.462 0.000 1.096 219 Y HN 0.027 nan 8.280 nan 0.000 0.546 220 F N -2.555 117.563 119.950 0.280 0.000 2.835 220 F HA 0.180 4.708 4.527 0.002 0.000 0.341 220 F C 0.343 176.333 175.800 0.318 0.000 0.940 220 F CA -0.682 57.490 58.000 0.287 0.000 1.125 220 F CB -0.038 39.067 39.000 0.174 0.000 0.974 220 F HN -0.350 nan 8.300 nan 0.000 0.601 221 V N -0.251 119.889 119.914 0.377 0.000 2.637 221 V HA 0.637 4.758 4.120 0.002 0.000 0.296 221 V C 1.066 177.245 176.094 0.142 0.000 1.046 221 V CA 0.356 62.797 62.300 0.235 0.000 1.066 221 V CB 0.385 32.298 31.823 0.149 0.000 0.968 221 V HN 0.686 nan 8.190 nan 0.000 0.483 222 G N 2.527 111.378 108.800 0.086 0.000 2.234 222 G HA2 -0.239 3.722 3.960 0.002 0.000 0.235 222 G HA3 -0.239 3.722 3.960 0.002 0.000 0.235 222 G C -0.159 174.680 174.900 -0.102 0.000 0.997 222 G CA 0.286 45.354 45.100 -0.054 0.000 0.623 222 G HN 0.908 nan 8.290 nan 0.000 0.514 223 Y N 0.851 121.230 120.300 0.132 0.000 2.374 223 Y HA 0.593 5.144 4.550 0.002 0.000 0.322 223 Y C 0.841 176.822 175.900 0.135 0.000 1.275 223 Y CA -0.429 57.761 58.100 0.149 0.000 1.307 223 Y CB 0.743 39.316 38.460 0.189 0.000 1.282 223 Y HN 0.193 nan 8.280 nan 0.000 0.509 224 E N 1.031 121.419 120.200 0.314 0.000 2.194 224 E HA 0.457 4.808 4.350 0.002 0.000 0.284 224 E C -1.610 175.113 176.600 0.204 0.000 1.035 224 E CA -0.291 56.231 56.400 0.203 0.000 0.836 224 E CB 0.635 30.432 29.700 0.163 0.000 1.070 224 E HN 0.390 nan 8.360 nan 0.000 0.401 225 V N 4.444 124.445 119.914 0.144 0.000 2.628 225 V HA 0.355 4.476 4.120 0.002 0.000 0.306 225 V C -0.505 175.592 176.094 0.005 0.000 1.045 225 V CA -0.692 61.664 62.300 0.094 0.000 0.905 225 V CB 1.987 33.857 31.823 0.077 0.000 0.997 225 V HN 0.756 nan 8.190 nan 0.000 0.436 226 E N 2.079 122.248 120.200 -0.052 0.000 2.234 226 E HA 0.638 4.989 4.350 0.002 0.000 0.266 226 E C -1.627 174.831 176.600 -0.236 0.000 0.877 226 E CA -0.508 55.824 56.400 -0.113 0.000 0.758 226 E CB 2.517 32.156 29.700 -0.101 0.000 1.170 226 E HN 0.442 nan 8.360 nan 0.000 0.415 227 V N 4.145 123.897 119.914 -0.271 0.000 2.409 227 V HA 0.370 4.491 4.120 0.002 0.000 0.291 227 V C -0.553 175.237 176.094 -0.507 0.000 1.020 227 V CA -0.923 61.111 62.300 -0.443 0.000 0.848 227 V CB 1.405 32.979 31.823 -0.416 0.000 0.990 227 V HN 0.607 nan 8.190 nan 0.000 0.430 228 N N 4.246 122.543 118.700 -0.671 0.000 2.399 228 N HA 0.498 5.239 4.740 0.002 0.000 0.280 228 N C -1.405 173.783 175.510 -0.537 0.000 1.008 228 N CA -0.326 52.430 53.050 -0.489 0.000 0.894 228 N CB 2.203 40.387 38.487 -0.506 0.000 1.273 228 N HN 0.422 nan 8.380 nan 0.000 0.486 229 F N 3.028 122.916 119.950 -0.102 0.000 2.332 229 F HA 0.475 5.003 4.527 0.002 0.000 0.368 229 F C 0.799 176.632 175.800 0.056 0.000 1.110 229 F CA -0.889 57.041 58.000 -0.116 0.000 1.087 229 F CB 0.469 39.241 39.000 -0.380 0.000 1.235 229 F HN 0.321 nan 8.300 nan 0.000 0.470 230 I N -1.183 119.532 120.570 0.241 0.000 2.846 230 I HA 0.530 4.701 4.170 0.002 0.000 0.307 230 I C -0.186 176.070 176.117 0.231 0.000 1.053 230 I CA -1.112 60.344 61.300 0.259 0.000 1.050 230 I CB 1.724 39.919 38.000 0.325 0.000 1.239 230 I HN 0.241 nan 8.210 nan 0.000 0.439 231 D N 3.143 123.663 120.400 0.200 0.000 2.472 231 D HA -0.069 4.572 4.640 0.002 0.000 0.237 231 D C 0.883 177.290 176.300 0.178 0.000 1.141 231 D CA 0.499 54.596 54.000 0.162 0.000 0.875 231 D CB 1.188 42.066 40.800 0.131 0.000 1.192 231 D HN 0.746 nan 8.370 nan 0.000 0.450 232 E N 2.521 122.800 120.200 0.132 0.000 2.114 232 E HA -0.274 4.077 4.350 0.002 0.000 0.199 232 E C 1.618 178.328 176.600 0.183 0.000 1.008 232 E CA 1.400 57.880 56.400 0.133 0.000 0.810 232 E CB 0.005 29.750 29.700 0.075 0.000 0.739 232 E HN 0.624 nan 8.360 nan 0.000 0.456 233 A N 0.722 123.624 122.820 0.137 0.000 1.834 233 A HA -0.222 4.099 4.320 0.002 0.000 0.216 233 A C 2.420 180.087 177.584 0.138 0.000 1.203 233 A CA 2.850 54.956 52.037 0.116 0.000 0.621 233 A CB -1.370 17.679 19.000 0.082 0.000 0.841 233 A HN 0.385 nan 8.150 nan 0.000 0.446 234 T N -0.803 113.832 114.554 0.135 0.000 2.684 234 T HA -0.300 4.051 4.350 0.002 0.000 0.267 234 T C 1.622 176.436 174.700 0.190 0.000 1.032 234 T CA 1.963 64.139 62.100 0.128 0.000 1.155 234 T CB -0.634 68.323 68.868 0.148 0.000 0.857 234 T HN 0.429 nan 8.240 nan 0.000 0.457 235 F N 2.399 122.429 119.950 0.132 0.000 2.113 235 F HA -0.053 4.475 4.527 0.002 0.000 0.297 235 F C 1.975 177.858 175.800 0.139 0.000 1.103 235 F CA 1.380 59.501 58.000 0.201 0.000 1.248 235 F CB -0.356 38.728 39.000 0.140 0.000 0.999 235 F HN 0.011 nan 8.300 nan 0.000 0.475 236 D N -0.457 120.162 120.400 0.364 0.000 2.309 236 D HA -0.136 4.505 4.640 0.002 0.000 0.212 236 D C 2.340 178.670 176.300 0.050 0.000 0.968 236 D CA 1.404 55.536 54.000 0.221 0.000 0.882 236 D CB -0.113 40.801 40.800 0.190 0.000 0.918 236 D HN 0.451 nan 8.370 nan 0.000 0.503 237 S N -0.331 115.369 115.700 -0.001 0.000 2.510 237 S HA 0.018 4.489 4.470 0.002 0.000 0.230 237 S C 2.040 176.543 174.600 -0.162 0.000 1.066 237 S CA 0.867 59.031 58.200 -0.059 0.000 0.941 237 S CB -0.050 63.128 63.200 -0.036 0.000 0.829 237 S HN 0.149 nan 8.310 nan 0.000 0.530 238 E N 1.022 121.070 120.200 -0.253 0.000 2.358 238 E HA 0.044 4.395 4.350 0.002 0.000 0.195 238 E C 0.553 176.645 176.600 -0.847 0.000 1.010 238 E CA 0.645 56.739 56.400 -0.511 0.000 0.856 238 E CB -0.669 28.689 29.700 -0.570 0.000 0.795 238 E HN 0.827 nan 8.360 nan 0.000 0.504 239 H N 0.075 118.910 119.070 -0.392 0.000 2.418 239 H HA 0.305 4.862 4.556 0.002 0.000 0.238 239 H C 0.240 175.366 175.328 -0.336 0.000 1.403 239 H CA 0.543 56.325 56.048 -0.445 0.000 1.419 239 H CB 0.829 30.061 29.762 -0.884 0.000 1.463 239 H HN 0.366 nan 8.280 nan 0.000 0.515 240 T N -1.712 112.756 114.554 -0.143 0.000 2.989 240 T HA 0.164 4.515 4.350 0.002 0.000 0.250 240 T C 1.383 176.064 174.700 -0.030 0.000 0.981 240 T CA 0.076 62.131 62.100 -0.075 0.000 0.980 240 T CB 0.654 69.482 68.868 -0.067 0.000 1.133 240 T HN 0.378 nan 8.240 nan 0.000 0.489 241 G N 1.478 110.264 108.800 -0.024 0.000 2.572 241 G HA2 0.559 4.519 3.960 0.002 0.000 0.261 241 G HA3 0.559 4.519 3.960 0.002 0.000 0.261 241 G C -0.112 174.811 174.900 0.038 0.000 1.197 241 G CA -0.823 44.278 45.100 0.003 0.000 0.870 241 G HN 0.401 nan 8.290 nan 0.000 0.548 242 M N 2.232 121.855 119.600 0.040 0.000 3.101 242 M HA 0.212 4.693 4.480 0.002 0.000 0.307 242 M C -2.544 173.799 176.300 0.073 0.000 1.315 242 M CA -1.348 53.987 55.300 0.058 0.000 0.734 242 M CB 1.567 34.199 32.600 0.053 0.000 1.392 242 M HN 0.282 nan 8.290 nan 0.000 0.496 243 P HA 0.267 nan 4.420 nan 0.000 0.274 243 P C -0.751 176.629 177.300 0.134 0.000 1.237 243 P CA 0.390 63.531 63.100 0.068 0.000 0.793 243 P CB 1.231 32.958 31.700 0.045 0.000 0.977 244 H N -1.249 117.819 119.070 -0.004 0.000 2.863 244 H HA 0.642 5.199 4.556 0.001 0.000 0.274 244 H C -0.340 174.880 175.328 -0.180 0.000 1.457 244 H CA 0.460 56.519 56.048 0.020 0.000 1.151 244 H CB 1.348 31.204 29.762 0.155 0.000 1.844 244 H HN 0.801 nan 8.280 nan 0.000 0.562 245 G N -1.314 107.427 108.800 -0.097 0.000 2.345 245 G HA2 0.541 4.501 3.960 0.002 0.000 0.285 245 G HA3 0.541 4.501 3.960 0.002 0.000 0.285 245 G C -0.730 174.205 174.900 0.058 0.000 1.297 245 G CA 0.222 45.061 45.100 -0.436 0.000 0.875 245 G HN 1.282 nan 8.290 nan 0.000 0.506 246 G N -1.954 106.987 108.800 0.236 0.000 2.321 246 G HA2 0.599 4.560 3.960 0.002 0.000 0.296 246 G HA3 0.599 4.560 3.960 0.002 0.000 0.296 246 G C -1.982 173.132 174.900 0.357 0.000 1.287 246 G CA -0.620 44.819 45.100 0.565 0.000 0.846 246 G HN 0.974 nan 8.290 nan 0.000 0.508 247 H N -0.841 118.359 119.070 0.216 0.000 2.667 247 H HA 0.526 5.083 4.556 0.002 0.000 0.353 247 H C -1.028 174.197 175.328 -0.171 0.000 1.072 247 H CA -0.462 55.591 56.048 0.007 0.000 1.214 247 H CB 2.436 32.233 29.762 0.058 0.000 1.600 247 H HN 0.336 nan 8.280 nan 0.000 0.527 248 V N 5.618 125.415 119.914 -0.195 0.000 2.370 248 V HA 0.319 4.440 4.120 0.002 0.000 0.283 248 V C 0.313 176.430 176.094 0.038 0.000 1.023 248 V CA -0.460 61.739 62.300 -0.169 0.000 0.857 248 V CB 1.062 32.706 31.823 -0.299 0.000 0.985 248 V HN 0.515 nan 8.190 nan 0.000 0.443 249 I N 4.022 124.653 120.570 0.101 0.000 2.433 249 I HA 0.600 4.771 4.170 0.002 0.000 0.292 249 I C -0.025 176.161 176.117 0.115 0.000 1.001 249 I CA 0.012 61.392 61.300 0.132 0.000 1.119 249 I CB 2.318 40.424 38.000 0.177 0.000 1.289 249 I HN 0.578 nan 8.210 nan 0.000 0.438 250 T N 2.876 117.487 114.554 0.096 0.000 2.886 250 T HA 0.580 4.931 4.350 0.002 0.000 0.292 250 T C -0.378 174.391 174.700 0.115 0.000 1.012 250 T CA -0.783 61.373 62.100 0.094 0.000 0.982 250 T CB 1.779 70.669 68.868 0.036 0.000 1.018 250 T HN 0.678 nan 8.240 nan 0.000 0.451 251 T N -0.366 114.273 114.554 0.142 0.000 2.887 251 T HA 0.902 5.253 4.350 0.002 0.000 0.288 251 T C -0.119 174.681 174.700 0.167 0.000 1.021 251 T CA -0.908 61.277 62.100 0.141 0.000 1.000 251 T CB 2.094 71.032 68.868 0.118 0.000 1.034 251 T HN 0.928 nan 8.240 nan 0.000 0.467 252 G N 0.530 109.439 108.800 0.182 0.000 2.698 252 G HA2 0.563 4.524 3.960 0.002 0.000 0.293 252 G HA3 0.563 4.524 3.960 0.002 0.000 0.293 252 G C -2.190 172.850 174.900 0.232 0.000 1.437 252 G CA -0.737 44.482 45.100 0.197 0.000 0.852 252 G HN 0.926 nan 8.290 nan 0.000 0.499 253 D N -0.025 120.493 120.400 0.197 0.000 2.649 253 D HA 0.550 5.191 4.640 0.002 0.000 0.249 253 D C 0.541 176.977 176.300 0.227 0.000 1.112 253 D CA -0.197 53.923 54.000 0.200 0.000 0.850 253 D CB 2.353 43.214 40.800 0.102 0.000 1.399 253 D HN 0.489 nan 8.370 nan 0.000 0.503 254 T N -0.264 114.491 114.554 0.335 0.000 2.920 254 T HA 0.422 4.773 4.350 0.002 0.000 0.292 254 T C 1.339 176.202 174.700 0.272 0.000 1.093 254 T CA -0.474 61.800 62.100 0.290 0.000 0.944 254 T CB 0.195 69.272 68.868 0.348 0.000 1.605 254 T HN 0.329 nan 8.240 nan 0.000 0.590 255 G N -0.354 108.615 108.800 0.282 0.000 2.707 255 G HA2 0.362 4.323 3.960 0.002 0.000 0.271 255 G HA3 0.362 4.323 3.960 0.002 0.000 0.271 255 G C 1.126 176.079 174.900 0.089 0.000 0.681 255 G CA -0.081 45.147 45.100 0.213 0.000 2.072 255 G HN 1.824 nan 8.290 nan 0.000 0.569 256 G N -0.842 107.945 108.800 -0.021 0.000 2.141 256 G HA2 -0.225 3.736 3.960 0.002 0.000 0.231 256 G HA3 -0.225 3.736 3.960 0.002 0.000 0.231 256 G C 0.003 174.600 174.900 -0.506 0.000 0.984 256 G CA -0.105 44.824 45.100 -0.285 0.000 0.660 256 G HN 0.568 nan 8.290 nan 0.000 0.525 257 F N 0.319 120.265 119.950 -0.007 0.000 2.551 257 F HA 0.598 5.126 4.527 0.002 0.000 0.316 257 F C 0.268 175.966 175.800 -0.170 0.000 1.089 257 F CA -1.116 56.830 58.000 -0.091 0.000 0.915 257 F CB 1.772 40.721 39.000 -0.084 0.000 1.186 257 F HN 0.014 nan 8.300 nan 0.000 0.456 258 N N 0.232 118.873 118.700 -0.098 0.000 2.466 258 N HA 0.620 5.361 4.740 0.002 0.000 0.294 258 N C -1.622 173.618 175.510 -0.451 0.000 1.129 258 N CA -0.925 52.032 53.050 -0.154 0.000 0.931 258 N CB 1.173 39.641 38.487 -0.033 0.000 1.193 258 N HN 0.553 nan 8.380 nan 0.000 0.500 259 H N -1.102 118.020 119.070 0.086 0.000 2.851 259 H HA 0.549 5.106 4.556 0.002 0.000 0.372 259 H C -1.062 174.302 175.328 0.061 0.000 1.158 259 H CA -0.709 55.379 56.048 0.067 0.000 1.159 259 H CB 1.898 31.697 29.762 0.061 0.000 1.757 259 H HN 0.329 nan 8.280 nan 0.000 0.546 260 T N 2.043 116.696 114.554 0.164 0.000 2.881 260 T HA 0.438 4.789 4.350 0.002 0.000 0.290 260 T C -0.761 174.002 174.700 0.104 0.000 1.000 260 T CA -0.743 61.427 62.100 0.117 0.000 0.978 260 T CB 1.275 70.192 68.868 0.082 0.000 0.997 260 T HN 0.266 nan 8.240 nan 0.000 0.443 261 V N 3.191 123.161 119.914 0.093 0.000 2.384 261 V HA 0.506 4.627 4.120 0.002 0.000 0.287 261 V C -0.003 176.146 176.094 0.092 0.000 1.020 261 V CA -0.677 61.671 62.300 0.081 0.000 0.850 261 V CB 1.570 33.428 31.823 0.059 0.000 0.987 261 V HN 0.807 nan 8.190 nan 0.000 0.436 262 E N 3.020 123.282 120.200 0.104 0.000 2.210 262 E HA 0.414 4.764 4.350 0.002 0.000 0.266 262 E C -2.044 174.653 176.600 0.163 0.000 0.883 262 E CA -0.690 55.783 56.400 0.122 0.000 0.761 262 E CB 2.696 32.459 29.700 0.105 0.000 1.156 262 E HN 0.669 nan 8.360 nan 0.000 0.412 263 Y N 4.909 125.198 120.300 -0.018 0.000 2.331 263 Y HA 0.469 5.020 4.550 0.001 0.000 0.334 263 Y C -0.997 174.846 175.900 -0.093 0.000 0.960 263 Y CA -0.594 57.483 58.100 -0.038 0.000 1.130 263 Y CB 0.683 39.126 38.460 -0.028 0.000 1.164 263 Y HN 0.368 nan 8.280 nan 0.000 0.458 264 I N 7.228 127.465 120.570 -0.556 0.000 2.608 264 I HA 0.476 4.647 4.170 0.002 0.000 0.295 264 I C -1.277 174.521 176.117 -0.531 0.000 1.049 264 I CA -1.082 59.913 61.300 -0.509 0.000 1.063 264 I CB 2.306 40.029 38.000 -0.462 0.000 1.248 264 I HN 0.478 nan 8.210 nan 0.000 0.424 265 L N 5.232 126.235 121.223 -0.366 0.000 2.409 265 L HA 0.514 4.855 4.340 0.002 0.000 0.272 265 L C -0.538 176.106 176.870 -0.377 0.000 0.980 265 L CA -0.626 53.965 54.840 -0.416 0.000 0.826 265 L CB 2.405 44.174 42.059 -0.483 0.000 1.268 265 L HN 0.504 nan 8.230 nan 0.000 0.407 266 K N 5.148 125.330 120.400 -0.364 0.000 2.559 266 K HA 0.580 4.901 4.320 0.002 0.000 0.249 266 K C -1.502 174.926 176.600 -0.287 0.000 0.958 266 K CA -0.494 55.637 56.287 -0.260 0.000 0.901 266 K CB 1.460 33.853 32.500 -0.178 0.000 1.124 266 K HN 0.499 nan 8.250 nan 0.000 0.437 267 L N 3.037 124.086 121.223 -0.289 0.000 2.333 267 L HA 0.313 4.654 4.340 0.002 0.000 0.280 267 L C 0.682 177.485 176.870 -0.112 0.000 1.004 267 L CA -0.803 53.884 54.840 -0.254 0.000 0.820 267 L CB 1.536 43.371 42.059 -0.373 0.000 1.247 267 L HN 0.449 nan 8.230 nan 0.000 0.416 268 D N 1.258 121.616 120.400 -0.070 0.000 2.149 268 D HA -0.045 4.596 4.640 0.002 0.000 0.201 268 D C 0.731 177.030 176.300 -0.003 0.000 0.972 268 D CA 1.377 55.359 54.000 -0.030 0.000 0.835 268 D CB 0.332 41.118 40.800 -0.024 0.000 0.966 268 D HN 0.356 nan 8.370 nan 0.000 0.476 269 R N 0.581 121.088 120.500 0.010 0.000 2.507 269 R HA 0.136 4.477 4.340 0.002 0.000 0.298 269 R C 0.679 177.022 176.300 0.071 0.000 1.087 269 R CA -0.401 55.722 56.100 0.039 0.000 0.917 269 R CB 0.577 30.898 30.300 0.035 0.000 1.173 269 R HN -0.240 nan 8.270 nan 0.000 0.472 270 N N 4.634 123.394 118.700 0.100 0.000 2.021 270 N HA -0.138 4.603 4.740 0.002 0.000 0.198 270 N C -1.092 174.541 175.510 0.205 0.000 1.041 270 N CA 1.931 55.088 53.050 0.179 0.000 0.862 270 N CB -0.445 38.212 38.487 0.284 0.000 1.048 270 N HN 0.441 nan 8.380 nan 0.000 0.427 271 P HA -0.067 nan 4.420 nan 0.000 0.218 271 P C 0.660 178.005 177.300 0.075 0.000 1.148 271 P CA 1.396 64.555 63.100 0.099 0.000 0.822 271 P CB -0.118 31.608 31.700 0.043 0.000 0.784 272 D N -1.438 119.008 120.400 0.077 0.000 2.117 272 D HA -0.120 4.521 4.640 0.002 0.000 0.198 272 D C 1.668 178.010 176.300 0.070 0.000 0.982 272 D CA 0.865 54.898 54.000 0.055 0.000 0.828 272 D CB -0.931 39.904 40.800 0.058 0.000 0.967 272 D HN 0.097 nan 8.370 nan 0.000 0.464 273 F N 1.226 121.175 119.950 -0.000 0.000 2.128 273 F HA -0.134 4.393 4.527 0.001 0.000 0.295 273 F C 2.277 178.118 175.800 0.067 0.000 1.100 273 F CA 1.263 59.264 58.000 0.001 0.000 1.260 273 F CB -0.609 38.347 39.000 -0.073 0.000 1.009 273 F HN -0.146 nan 8.300 nan 0.000 0.476 274 T N 0.832 115.491 114.554 0.175 0.000 2.665 274 T HA -0.273 4.078 4.350 0.002 0.000 0.268 274 T C 2.204 176.895 174.700 -0.016 0.000 1.035 274 T CA 1.662 63.855 62.100 0.155 0.000 1.151 274 T CB -0.981 68.035 68.868 0.248 0.000 0.862 274 T HN 0.376 nan 8.240 nan 0.000 0.438 275 A N 1.612 124.408 122.820 -0.041 0.000 1.902 275 A HA -0.119 4.202 4.320 0.002 0.000 0.217 275 A C 2.601 180.084 177.584 -0.168 0.000 1.181 275 A CA 2.072 54.044 52.037 -0.110 0.000 0.623 275 A CB -0.861 18.079 19.000 -0.100 0.000 0.818 275 A HN 0.508 nan 8.150 nan 0.000 0.443 276 S N -0.278 115.295 115.700 -0.211 0.000 2.382 276 S HA -0.143 4.328 4.470 0.002 0.000 0.228 276 S C 2.221 176.685 174.600 -0.226 0.000 1.027 276 S CA 1.366 59.424 58.200 -0.237 0.000 0.991 276 S CB -0.445 62.594 63.200 -0.268 0.000 0.823 276 S HN 0.645 nan 8.310 nan 0.000 0.469 277 S N 1.380 116.910 115.700 -0.283 0.000 2.345 277 S HA -0.190 4.281 4.470 0.002 0.000 0.220 277 S C 2.117 176.821 174.600 0.173 0.000 1.031 277 S CA 1.517 59.683 58.200 -0.057 0.000 0.996 277 S CB -0.502 62.678 63.200 -0.032 0.000 0.882 277 S HN 0.596 nan 8.310 nan 0.000 0.445 278 Q N 0.202 120.064 119.800 0.104 0.000 2.133 278 Q HA -0.173 4.168 4.340 0.002 0.000 0.208 278 Q C 2.035 178.167 176.000 0.220 0.000 0.991 278 Q CA 2.175 58.084 55.803 0.177 0.000 0.867 278 Q CB -0.353 28.418 28.738 0.055 0.000 0.911 278 Q HN 0.682 nan 8.270 nan 0.000 0.417 279 I N 0.460 121.015 120.570 -0.025 0.000 2.163 279 I HA -0.308 3.863 4.170 0.002 0.000 0.243 279 I C 2.449 178.649 176.117 0.139 0.000 1.085 279 I CA 1.142 62.434 61.300 -0.013 0.000 1.347 279 I CB -0.445 37.459 38.000 -0.160 0.000 1.044 279 I HN 0.338 nan 8.210 nan 0.000 0.408 280 A N 0.531 123.374 122.820 0.037 0.000 1.877 280 A HA -0.200 4.121 4.320 0.002 0.000 0.216 280 A C 2.070 179.594 177.584 -0.101 0.000 1.186 280 A CA 1.505 53.497 52.037 -0.074 0.000 0.620 280 A CB -1.054 17.822 19.000 -0.207 0.000 0.822 280 A HN 0.347 nan 8.150 nan 0.000 0.443 281 F N 0.604 120.602 119.950 0.080 0.000 2.269 281 F HA -0.036 4.492 4.527 0.002 0.000 0.301 281 F C 2.533 178.405 175.800 0.119 0.000 1.082 281 F CA 0.844 58.896 58.000 0.086 0.000 1.360 281 F CB -0.750 38.306 39.000 0.093 0.000 1.041 281 F HN 0.283 nan 8.300 nan 0.000 0.512 282 G N -0.379 108.650 108.800 0.382 0.000 2.408 282 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 282 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 282 G C 1.794 176.798 174.900 0.173 0.000 1.150 282 G CA 0.667 45.933 45.100 0.278 0.000 0.776 282 G HN 0.297 nan 8.290 nan 0.000 0.542 283 R N 0.570 121.161 120.500 0.153 0.000 2.075 283 R HA 0.079 4.420 4.340 0.002 0.000 0.232 283 R C 2.789 179.123 176.300 0.058 0.000 1.126 283 R CA 1.444 57.603 56.100 0.099 0.000 0.963 283 R CB -0.402 29.928 30.300 0.049 0.000 0.858 283 R HN 0.249 nan 8.270 nan 0.000 0.435 284 A N 1.051 123.877 122.820 0.009 0.000 1.883 284 A HA -0.129 4.192 4.320 0.002 0.000 0.217 284 A C 2.424 180.005 177.584 -0.005 0.000 1.186 284 A CA 1.786 53.797 52.037 -0.044 0.000 0.624 284 A CB -0.940 18.028 19.000 -0.053 0.000 0.822 284 A HN 0.558 nan 8.150 nan 0.000 0.444 285 A N -0.851 122.011 122.820 0.071 0.000 1.883 285 A HA -0.248 4.073 4.320 0.002 0.000 0.217 285 A C 2.071 179.687 177.584 0.054 0.000 1.186 285 A CA 2.351 54.427 52.037 0.064 0.000 0.624 285 A CB -0.996 18.062 19.000 0.096 0.000 0.822 285 A HN 0.788 nan 8.150 nan 0.000 0.444 286 H N -0.446 118.619 119.070 -0.008 0.000 2.387 286 H HA -0.035 4.522 4.556 0.002 0.000 0.299 286 H C 2.204 177.523 175.328 -0.014 0.000 1.090 286 H CA 2.045 58.087 56.048 -0.010 0.000 1.332 286 H CB -0.141 29.618 29.762 -0.006 0.000 1.386 286 H HN 0.451 nan 8.280 nan 0.000 0.516 287 R N -0.627 119.790 120.500 -0.138 0.000 2.075 287 R HA -0.073 4.268 4.340 0.002 0.000 0.232 287 R C 2.498 178.698 176.300 -0.166 0.000 1.126 287 R CA 1.718 57.707 56.100 -0.185 0.000 0.963 287 R CB -0.083 30.152 30.300 -0.109 0.000 0.858 287 R HN 0.410 nan 8.270 nan 0.000 0.435 288 M N 0.318 119.835 119.600 -0.139 0.000 2.213 288 M HA -0.179 4.302 4.480 0.002 0.000 0.263 288 M C 2.308 178.547 176.300 -0.101 0.000 1.062 288 M CA 1.537 56.755 55.300 -0.137 0.000 1.105 288 M CB -0.285 32.197 32.600 -0.197 0.000 1.385 288 M HN 0.050 nan 8.290 nan 0.000 0.417 289 K N 0.438 120.779 120.400 -0.098 0.000 2.025 289 K HA -0.155 4.166 4.320 0.002 0.000 0.207 289 K C 2.082 178.625 176.600 -0.095 0.000 1.049 289 K CA 1.172 57.420 56.287 -0.065 0.000 0.933 289 K CB 0.081 32.561 32.500 -0.033 0.000 0.714 289 K HN 0.307 nan 8.250 nan 0.000 0.438 290 Q N 0.470 120.161 119.800 -0.183 0.000 2.170 290 Q HA -0.203 4.138 4.340 0.002 0.000 0.203 290 Q C 1.800 177.749 176.000 -0.084 0.000 0.976 290 Q CA 1.191 56.904 55.803 -0.149 0.000 0.858 290 Q CB -0.210 28.397 28.738 -0.217 0.000 0.907 290 Q HN 0.506 nan 8.270 nan 0.000 0.433 291 Q N -0.168 119.582 119.800 -0.084 0.000 2.515 291 Q HA -0.011 4.330 4.340 0.002 0.000 0.212 291 Q C 0.236 176.218 176.000 -0.030 0.000 0.970 291 Q CA 0.762 56.536 55.803 -0.048 0.000 0.941 291 Q CB 0.123 28.828 28.738 -0.055 0.000 0.998 291 Q HN 0.579 nan 8.270 nan 0.000 0.518 292 G N 0.484 109.267 108.800 -0.029 0.000 2.159 292 G HA2 -0.223 3.738 3.960 0.002 0.000 0.227 292 G HA3 -0.223 3.738 3.960 0.002 0.000 0.227 292 G C -0.161 174.745 174.900 0.010 0.000 0.986 292 G CA 0.068 45.163 45.100 -0.008 0.000 0.651 292 G HN 0.409 nan 8.290 nan 0.000 0.523 293 Q N -0.045 119.764 119.800 0.014 0.000 2.195 293 Q HA 0.769 5.110 4.340 0.002 0.000 0.250 293 Q C 0.185 176.250 176.000 0.108 0.000 0.988 293 Q CA -0.083 55.763 55.803 0.071 0.000 0.911 293 Q CB 1.968 30.744 28.738 0.063 0.000 1.258 293 Q HN 0.872 nan 8.270 nan 0.000 0.475 294 S N -1.467 114.338 115.700 0.175 0.000 2.567 294 S HA 0.862 5.333 4.470 0.002 0.000 0.270 294 S C -0.402 174.249 174.600 0.085 0.000 1.152 294 S CA -0.134 58.148 58.200 0.136 0.000 0.835 294 S CB 1.798 65.026 63.200 0.047 0.000 1.115 294 S HN 1.210 nan 8.310 nan 0.000 0.459 295 G N 0.195 108.982 108.800 -0.021 0.000 2.343 295 G HA2 0.513 4.474 3.960 0.002 0.000 0.562 295 G HA3 0.513 4.474 3.960 0.002 0.000 0.562 295 G C -0.515 174.148 174.900 -0.395 0.000 1.269 295 G CA -0.121 44.829 45.100 -0.250 0.000 1.011 295 G HN 1.997 nan 8.290 nan 0.000 0.498 296 A N -0.695 121.767 122.820 -0.597 0.000 2.337 296 A HA 0.982 5.303 4.320 0.002 0.000 0.329 296 A C -0.944 176.225 177.584 -0.692 0.000 1.146 296 A CA -0.433 51.339 52.037 -0.441 0.000 0.800 296 A CB 0.834 19.659 19.000 -0.292 0.000 1.220 296 A HN 1.427 nan 8.150 nan 0.000 0.472 297 F N -0.361 119.564 119.950 -0.042 0.000 2.613 297 F HA 0.552 5.080 4.527 0.002 0.000 0.310 297 F C 0.644 176.422 175.800 -0.037 0.000 1.085 297 F CA -0.446 57.538 58.000 -0.027 0.000 0.945 297 F CB 2.362 41.360 39.000 -0.004 0.000 1.298 297 F HN 0.513 nan 8.300 nan 0.000 0.455 298 T N 0.509 115.156 114.554 0.154 0.000 2.862 298 T HA 0.301 4.652 4.350 0.002 0.000 0.276 298 T C 1.163 175.880 174.700 0.027 0.000 0.974 298 T CA -0.430 61.702 62.100 0.053 0.000 0.966 298 T CB 1.443 70.338 68.868 0.044 0.000 1.072 298 T HN 0.551 nan 8.240 nan 0.000 0.538 299 V N 1.103 120.978 119.914 -0.065 0.000 3.141 299 V HA 0.058 4.179 4.120 0.002 0.000 0.265 299 V C 1.862 178.003 176.094 0.079 0.000 1.126 299 V CA 1.343 63.611 62.300 -0.053 0.000 1.141 299 V CB -1.147 30.571 31.823 -0.174 0.000 0.743 299 V HN 0.730 nan 8.190 nan 0.000 0.492 300 L N 0.050 121.295 121.223 0.037 0.000 2.552 300 L HA 0.138 4.479 4.340 0.002 0.000 0.227 300 L C 2.004 178.887 176.870 0.023 0.000 1.146 300 L CA 0.971 55.814 54.840 0.005 0.000 0.858 300 L CB -0.501 41.549 42.059 -0.016 0.000 0.969 300 L HN 0.391 nan 8.230 nan 0.000 0.451 301 E N -0.421 119.820 120.200 0.068 0.000 2.501 301 E HA 0.125 4.475 4.350 0.002 0.000 0.200 301 E C -0.286 176.322 176.600 0.014 0.000 1.016 301 E CA -0.139 56.302 56.400 0.068 0.000 0.921 301 E CB 1.284 31.087 29.700 0.172 0.000 1.034 301 E HN 0.097 nan 8.360 nan 0.000 0.468 302 V N 0.554 120.496 119.914 0.047 0.000 2.531 302 V HA 0.661 4.782 4.120 0.002 0.000 0.301 302 V C -0.622 175.482 176.094 0.016 0.000 1.034 302 V CA -0.910 61.392 62.300 0.004 0.000 0.865 302 V CB 1.227 33.088 31.823 0.063 0.000 0.995 302 V HN 0.153 nan 8.190 nan 0.000 0.424 303 A N 8.431 131.237 122.820 -0.022 0.000 2.546 303 A HA 0.452 4.773 4.320 0.002 0.000 0.243 303 A C -1.148 176.429 177.584 -0.013 0.000 1.063 303 A CA -0.423 51.644 52.037 0.050 0.000 0.757 303 A CB -0.105 18.984 19.000 0.149 0.000 0.991 303 A HN 0.836 nan 8.150 nan 0.000 0.503 304 P HA -0.244 nan 4.420 nan 0.000 0.216 304 P C 1.095 178.393 177.300 -0.002 0.000 1.150 304 P CA 2.120 65.253 63.100 0.055 0.000 0.843 304 P CB -0.256 31.522 31.700 0.131 0.000 0.787 305 Y N -1.067 119.228 120.300 -0.008 0.000 2.574 305 Y HA 0.028 4.579 4.550 0.001 0.000 0.294 305 Y C 1.846 177.725 175.900 -0.035 0.000 1.142 305 Y CA 0.441 58.530 58.100 -0.019 0.000 1.314 305 Y CB -1.703 36.751 38.460 -0.009 0.000 0.991 305 Y HN -0.169 nan 8.280 nan 0.000 0.555 306 L N 0.356 121.131 121.223 -0.746 0.000 2.376 306 L HA -0.096 4.245 4.340 0.002 0.000 0.219 306 L C 1.986 178.676 176.870 -0.301 0.000 1.133 306 L CA 0.482 54.950 54.840 -0.619 0.000 0.816 306 L CB -0.236 41.489 42.059 -0.557 0.000 0.933 306 L HN 0.380 nan 8.230 nan 0.000 0.449 307 L N -1.741 119.321 121.223 -0.269 0.000 2.418 307 L HA 0.041 4.382 4.340 0.002 0.000 0.218 307 L C 1.303 178.094 176.870 -0.131 0.000 1.125 307 L CA 0.205 54.895 54.840 -0.250 0.000 0.835 307 L CB -0.356 41.500 42.059 -0.340 0.000 0.953 307 L HN 0.106 nan 8.230 nan 0.000 0.454 308 S N 0.653 116.308 115.700 -0.075 0.000 2.537 308 S HA 0.271 4.742 4.470 0.002 0.000 0.275 308 S C -1.454 173.150 174.600 0.006 0.000 1.272 308 S CA -1.367 56.823 58.200 -0.017 0.000 1.050 308 S CB 1.258 64.473 63.200 0.025 0.000 0.961 308 S HN -0.069 nan 8.310 nan 0.000 0.496 309 P HA 0.012 nan 4.420 nan 0.000 0.230 309 P C -0.172 177.147 177.300 0.032 0.000 1.158 309 P CA 0.713 63.826 63.100 0.022 0.000 0.769 309 P CB 0.021 31.732 31.700 0.018 0.000 0.807 310 E N 0.269 120.490 120.200 0.036 0.000 2.318 310 E HA 0.122 4.473 4.350 0.002 0.000 0.265 310 E C 0.218 176.853 176.600 0.057 0.000 1.069 310 E CA -0.906 55.519 56.400 0.041 0.000 0.893 310 E CB 0.606 30.327 29.700 0.035 0.000 1.076 310 E HN 0.029 nan 8.360 nan 0.000 0.414 311 N N 1.217 119.945 118.700 0.047 0.000 2.395 311 N HA -0.089 4.652 4.740 0.002 0.000 0.246 311 N C 0.923 176.460 175.510 0.045 0.000 1.246 311 N CA -0.054 53.024 53.050 0.047 0.000 0.879 311 N CB 0.768 39.271 38.487 0.026 0.000 1.098 311 N HN 0.380 nan 8.380 nan 0.000 0.444 312 L N 3.834 125.080 121.223 0.038 0.000 2.012 312 L HA -0.186 4.155 4.340 0.002 0.000 0.210 312 L C 1.577 178.416 176.870 -0.052 0.000 1.073 312 L CA 1.913 56.731 54.840 -0.036 0.000 0.748 312 L CB -0.618 41.323 42.059 -0.197 0.000 0.891 312 L HN 0.594 nan 8.230 nan 0.000 0.431 313 D N -0.184 120.191 120.400 -0.041 0.000 2.158 313 D HA -0.193 4.448 4.640 0.002 0.000 0.197 313 D C 1.747 178.037 176.300 -0.018 0.000 0.995 313 D CA 1.576 55.556 54.000 -0.033 0.000 0.846 313 D CB -0.208 40.578 40.800 -0.023 0.000 0.941 313 D HN 0.479 nan 8.370 nan 0.000 0.456 314 D N -0.164 120.233 120.400 -0.005 0.000 2.149 314 D HA -0.068 4.573 4.640 0.002 0.000 0.201 314 D C 2.176 178.478 176.300 0.003 0.000 0.972 314 D CA 0.164 54.165 54.000 0.001 0.000 0.835 314 D CB -0.240 40.566 40.800 0.009 0.000 0.966 314 D HN 0.101 nan 8.370 nan 0.000 0.476 315 L N 0.631 121.858 121.223 0.007 0.000 2.046 315 L HA -0.070 4.271 4.340 0.002 0.000 0.208 315 L C 2.306 179.175 176.870 -0.000 0.000 1.077 315 L CA 1.078 55.925 54.840 0.013 0.000 0.747 315 L CB -0.470 41.607 42.059 0.031 0.000 0.896 315 L HN 0.035 nan 8.230 nan 0.000 0.432 316 I N -1.311 119.249 120.570 -0.017 0.000 2.252 316 I HA -0.278 3.893 4.170 0.002 0.000 0.245 316 I C 2.522 178.630 176.117 -0.016 0.000 1.102 316 I CA 1.082 62.368 61.300 -0.024 0.000 1.385 316 I CB -0.413 37.560 38.000 -0.044 0.000 1.064 316 I HN 0.221 nan 8.210 nan 0.000 0.414 317 A N 0.705 123.517 122.820 -0.013 0.000 1.877 317 A HA -0.250 4.071 4.320 0.002 0.000 0.216 317 A C 2.460 180.041 177.584 -0.004 0.000 1.186 317 A CA 2.011 54.042 52.037 -0.009 0.000 0.620 317 A CB -0.551 18.445 19.000 -0.007 0.000 0.822 317 A HN 0.399 nan 8.150 nan 0.000 0.443 318 R N -1.388 119.112 120.500 -0.001 0.000 2.105 318 R HA -0.028 4.313 4.340 0.002 0.000 0.214 318 R C 0.723 177.025 176.300 0.003 0.000 1.091 318 R CA 1.344 57.445 56.100 0.002 0.000 1.007 318 R CB 0.011 30.314 30.300 0.005 0.000 0.912 318 R HN 0.405 nan 8.270 nan 0.000 0.450 319 D N 0.145 120.548 120.400 0.005 0.000 2.392 319 D HA 0.081 4.722 4.640 0.002 0.000 0.206 319 D C 0.637 176.940 176.300 0.004 0.000 1.046 319 D CA 0.141 54.145 54.000 0.007 0.000 0.865 319 D CB 0.733 41.542 40.800 0.014 0.000 0.969 319 D HN -0.011 nan 8.370 nan 0.000 0.509 320 V N 0.000 119.914 119.914 -0.001 0.000 2.409 320 V HA 0.000 4.121 4.120 0.002 0.000 0.244 320 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 320 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556