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 1geg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKVALVTGAG QGIGKAIALR LVKDGFAVAI ADYNDATAKA VASEINQAGG DATA SEQUENCE HAVAVKVDVS DRDQVFAAVE QARKTLGGFD VIVNNAGVAP STPIESITPE DATA SEQUENCE IVDKVYNINV KGVIWGIQAA VEAFKKEGHG GKIINACSQA GHVGNPELAV DATA SEQUENCE YSSSKFAVRG LTQTAARDLA PLGITVNGYC PGIVKTPMWA EIDRQVSEAA DATA SEQUENCE GKPLGYGTAE FAKRITLGRL SEPEDVAACV SYLASPDSDY MTGQSLLIDG DATA SEQUENCE GMVFN 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.571 176.600 -0.048 0.000 0.988 2 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 2 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 3 K N 0.931 121.228 120.400 -0.171 0.000 2.380 3 K HA 0.237 4.554 4.320 -0.005 0.000 0.267 3 K C -0.220 176.436 176.600 0.092 0.000 0.990 3 K CA -0.360 55.849 56.287 -0.130 0.000 0.946 3 K CB 0.768 33.007 32.500 -0.436 0.000 0.937 3 K HN 0.437 nan 8.250 nan 0.000 0.491 4 V N 0.883 120.907 119.914 0.183 0.000 2.604 4 V HA 0.629 4.746 4.120 -0.005 0.000 0.305 4 V C -0.347 175.764 176.094 0.027 0.000 1.043 4 V CA -0.962 61.433 62.300 0.159 0.000 0.888 4 V CB 1.705 33.593 31.823 0.110 0.000 0.995 4 V HN 0.867 nan 8.190 nan 0.000 0.429 5 A N 4.526 127.315 122.820 -0.051 0.000 2.449 5 A HA 0.915 5.232 4.320 -0.005 0.000 0.302 5 A C -1.393 176.076 177.584 -0.191 0.000 1.048 5 A CA -0.555 51.312 52.037 -0.284 0.000 0.708 5 A CB 1.731 20.441 19.000 -0.484 0.000 1.274 5 A HN 0.920 nan 8.150 nan 0.000 0.410 6 L N 2.483 123.600 121.223 -0.177 0.000 2.341 6 L HA 0.812 5.149 4.340 -0.005 0.000 0.278 6 L C -1.553 175.311 176.870 -0.009 0.000 1.005 6 L CA -0.704 54.141 54.840 0.008 0.000 0.818 6 L CB 1.865 44.063 42.059 0.232 0.000 1.259 6 L HN 0.456 nan 8.230 nan 0.000 0.418 7 V N 2.971 122.884 119.914 -0.002 0.000 2.407 7 V HA 0.396 4.513 4.120 -0.005 0.000 0.291 7 V C 0.264 176.378 176.094 0.035 0.000 1.018 7 V CA -0.509 61.794 62.300 0.004 0.000 0.842 7 V CB 1.763 33.570 31.823 -0.027 0.000 0.996 7 V HN 0.867 nan 8.190 nan 0.000 0.426 8 T N 0.721 115.309 114.554 0.055 0.000 2.904 8 T HA 0.543 4.890 4.350 -0.005 0.000 0.290 8 T C 1.124 175.866 174.700 0.070 0.000 1.018 8 T CA 0.401 62.541 62.100 0.067 0.000 1.075 8 T CB 1.374 70.287 68.868 0.075 0.000 0.986 8 T HN 1.969 nan 8.240 nan 0.000 0.523 9 G N 0.980 109.825 108.800 0.076 0.000 2.198 9 G HA2 -0.107 3.850 3.960 -0.005 0.000 0.260 9 G HA3 -0.107 3.850 3.960 -0.005 0.000 0.260 9 G C 0.746 175.676 174.900 0.050 0.000 1.025 9 G CA 0.047 45.194 45.100 0.077 0.000 0.769 9 G HN 1.569 nan 8.290 nan 0.000 0.507 10 A N -0.229 122.610 122.820 0.032 0.000 2.259 10 A HA 0.553 4.871 4.320 -0.005 0.000 0.208 10 A C 2.307 179.892 177.584 0.002 0.000 1.201 10 A CA 1.610 53.656 52.037 0.014 0.000 0.824 10 A CB -0.225 18.778 19.000 0.005 0.000 0.838 10 A HN 1.436 nan 8.150 nan 0.000 0.485 11 G N -0.461 108.336 108.800 -0.006 0.000 2.572 11 G HA2 0.229 4.186 3.960 -0.005 0.000 0.216 11 G HA3 0.229 4.186 3.960 -0.005 0.000 0.216 11 G C 0.562 175.452 174.900 -0.017 0.000 1.133 11 G CA 0.863 45.948 45.100 -0.025 0.000 0.791 11 G HN 0.788 nan 8.290 nan 0.000 0.538 12 Q N -3.344 116.455 119.800 -0.001 0.000 2.869 12 Q HA 0.477 4.814 4.340 -0.005 0.000 0.322 12 Q C 0.594 176.607 176.000 0.021 0.000 0.832 12 Q CA -0.373 55.434 55.803 0.006 0.000 0.791 12 Q CB 0.276 29.016 28.738 0.004 0.000 1.412 12 Q HN 0.816 nan 8.270 nan 0.000 0.483 13 G N 0.855 109.670 108.800 0.024 0.000 2.634 13 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.309 13 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.309 13 G C 0.738 175.657 174.900 0.032 0.000 1.265 13 G CA 0.757 45.878 45.100 0.035 0.000 0.998 13 G HN 0.795 nan 8.290 nan 0.000 0.551 14 I N 1.725 122.325 120.570 0.049 0.000 2.286 14 I HA -0.060 4.107 4.170 -0.005 0.000 0.248 14 I C 3.102 179.234 176.117 0.026 0.000 1.115 14 I CA 1.739 63.065 61.300 0.045 0.000 1.392 14 I CB -0.791 37.268 38.000 0.098 0.000 1.065 14 I HN 0.616 nan 8.210 nan 0.000 0.418 15 G N 0.898 109.725 108.800 0.046 0.000 2.440 15 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.218 15 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.218 15 G C 1.709 176.610 174.900 0.001 0.000 1.154 15 G CA 0.891 46.010 45.100 0.031 0.000 0.767 15 G HN 0.320 nan 8.290 nan 0.000 0.552 16 K N 0.565 120.968 120.400 0.004 0.000 2.026 16 K HA 0.044 4.361 4.320 -0.005 0.000 0.208 16 K C 2.801 179.393 176.600 -0.014 0.000 1.048 16 K CA 1.275 57.559 56.287 -0.005 0.000 0.929 16 K CB -0.340 32.160 32.500 -0.000 0.000 0.713 16 K HN 0.196 nan 8.250 nan 0.000 0.439 17 A N 1.388 124.199 122.820 -0.014 0.000 1.908 17 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 17 A C 2.095 179.652 177.584 -0.045 0.000 1.181 17 A CA 1.536 53.559 52.037 -0.024 0.000 0.627 17 A CB -0.575 18.412 19.000 -0.022 0.000 0.818 17 A HN 0.366 nan 8.150 nan 0.000 0.445 18 I N -0.400 120.131 120.570 -0.066 0.000 2.179 18 I HA -0.288 3.879 4.170 -0.005 0.000 0.242 18 I C 3.019 179.081 176.117 -0.091 0.000 1.088 18 I CA 1.060 62.296 61.300 -0.107 0.000 1.357 18 I CB -0.390 37.526 38.000 -0.140 0.000 1.051 18 I HN 0.372 nan 8.210 nan 0.000 0.409 19 A N 1.031 123.812 122.820 -0.065 0.000 1.883 19 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 19 A C 2.295 179.861 177.584 -0.031 0.000 1.186 19 A CA 1.548 53.553 52.037 -0.054 0.000 0.624 19 A CB -0.963 18.017 19.000 -0.032 0.000 0.822 19 A HN 0.396 nan 8.150 nan 0.000 0.444 20 L N -1.297 119.914 121.223 -0.020 0.000 2.083 20 L HA -0.182 4.156 4.340 -0.005 0.000 0.209 20 L C 2.775 179.646 176.870 0.001 0.000 1.083 20 L CA 1.697 56.535 54.840 -0.004 0.000 0.752 20 L CB -0.474 41.583 42.059 -0.003 0.000 0.899 20 L HN 0.400 nan 8.230 nan 0.000 0.433 21 R N 0.533 121.025 120.500 -0.015 0.000 2.073 21 R HA -0.127 4.211 4.340 -0.005 0.000 0.229 21 R C 2.020 178.331 176.300 0.018 0.000 1.120 21 R CA 1.433 57.529 56.100 -0.006 0.000 0.967 21 R CB -0.634 29.649 30.300 -0.029 0.000 0.862 21 R HN 0.091 nan 8.270 nan 0.000 0.436 22 L N -0.070 121.145 121.223 -0.014 0.000 2.131 22 L HA -0.068 4.269 4.340 -0.005 0.000 0.210 22 L C 2.212 179.185 176.870 0.171 0.000 1.092 22 L CA 1.192 56.044 54.840 0.020 0.000 0.759 22 L CB -0.599 41.330 42.059 -0.217 0.000 0.903 22 L HN 0.042 nan 8.230 nan 0.000 0.435 23 V N -0.619 119.350 119.914 0.093 0.000 2.295 23 V HA -0.284 3.833 4.120 -0.005 0.000 0.246 23 V C 2.587 178.737 176.094 0.093 0.000 1.049 23 V CA 1.723 64.085 62.300 0.103 0.000 1.024 23 V CB -0.483 31.377 31.823 0.060 0.000 0.648 23 V HN 0.389 nan 8.190 nan 0.000 0.447 24 K N 0.701 121.142 120.400 0.069 0.000 2.097 24 K HA -0.188 4.129 4.320 -0.005 0.000 0.206 24 K C 1.565 178.203 176.600 0.063 0.000 1.049 24 K CA 1.718 58.036 56.287 0.052 0.000 0.933 24 K CB -0.530 31.991 32.500 0.036 0.000 0.717 24 K HN 0.439 nan 8.250 nan 0.000 0.442 25 D N -1.061 119.404 120.400 0.108 0.000 2.348 25 D HA 0.034 4.671 4.640 -0.005 0.000 0.216 25 D C 0.975 177.307 176.300 0.053 0.000 0.970 25 D CA 1.255 55.326 54.000 0.120 0.000 0.889 25 D CB 0.338 41.282 40.800 0.240 0.000 0.912 25 D HN 0.494 nan 8.370 nan 0.000 0.524 26 G N -0.394 108.441 108.800 0.060 0.000 2.192 26 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.193 26 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.193 26 G C 0.122 174.979 174.900 -0.071 0.000 0.999 26 G CA -0.597 44.477 45.100 -0.042 0.000 0.659 26 G HN 0.201 nan 8.290 nan 0.000 0.503 27 F N 1.647 121.591 119.950 -0.011 0.000 2.382 27 F HA 0.655 5.178 4.527 -0.006 0.000 0.331 27 F C 0.962 176.764 175.800 0.003 0.000 1.121 27 F CA 0.205 58.196 58.000 -0.015 0.000 1.183 27 F CB 1.300 40.276 39.000 -0.040 0.000 1.207 27 F HN 0.266 nan 8.300 nan 0.000 0.555 28 A N 2.226 125.180 122.820 0.222 0.000 2.290 28 A HA 0.703 5.020 4.320 -0.005 0.000 0.310 28 A C -0.999 176.629 177.584 0.073 0.000 1.202 28 A CA -0.538 51.571 52.037 0.120 0.000 0.837 28 A CB 0.549 19.624 19.000 0.125 0.000 1.139 28 A HN 0.527 nan 8.150 nan 0.000 0.509 29 V N 1.420 121.333 119.914 -0.001 0.000 2.604 29 V HA 0.681 4.798 4.120 -0.005 0.000 0.305 29 V C 0.393 176.460 176.094 -0.045 0.000 1.043 29 V CA -0.487 61.800 62.300 -0.022 0.000 0.888 29 V CB 1.745 33.554 31.823 -0.022 0.000 0.995 29 V HN 1.164 nan 8.190 nan 0.000 0.429 30 A N 5.324 128.132 122.820 -0.020 0.000 2.252 30 A HA 0.709 5.027 4.320 -0.005 0.000 0.309 30 A C -0.369 177.218 177.584 0.005 0.000 1.285 30 A CA -0.419 51.619 52.037 0.001 0.000 0.900 30 A CB 0.081 19.114 19.000 0.056 0.000 1.157 30 A HN 0.620 nan 8.150 nan 0.000 0.536 31 I N 3.100 123.669 120.570 -0.001 0.000 2.278 31 I HA 0.272 4.439 4.170 -0.005 0.000 0.296 31 I C 0.804 176.929 176.117 0.013 0.000 1.121 31 I CA 0.051 61.352 61.300 0.002 0.000 1.267 31 I CB -0.170 37.827 38.000 -0.005 0.000 1.447 31 I HN 0.637 nan 8.210 nan 0.000 0.509 32 A N 6.091 128.927 122.820 0.027 0.000 2.274 32 A HA 0.647 4.964 4.320 -0.005 0.000 0.309 32 A C -0.196 177.414 177.584 0.044 0.000 1.226 32 A CA -0.333 51.729 52.037 0.040 0.000 0.853 32 A CB 1.009 20.043 19.000 0.057 0.000 1.146 32 A HN 0.690 nan 8.150 nan 0.000 0.518 33 D N 0.610 121.035 120.400 0.042 0.000 2.648 33 D HA 0.132 4.769 4.640 -0.005 0.000 0.244 33 D C -0.176 176.159 176.300 0.058 0.000 1.244 33 D CA -0.265 53.760 54.000 0.042 0.000 0.772 33 D CB 1.069 41.853 40.800 -0.027 0.000 1.379 33 D HN 0.479 nan 8.370 nan 0.000 0.428 34 Y N 2.100 122.419 120.300 0.032 0.000 2.475 34 Y HA 0.226 4.772 4.550 -0.005 0.000 0.289 34 Y C 0.377 176.291 175.900 0.025 0.000 1.121 34 Y CA 0.291 58.410 58.100 0.031 0.000 1.257 34 Y CB -0.192 38.289 38.460 0.034 0.000 1.026 34 Y HN 0.203 nan 8.280 nan 0.000 0.555 35 N N 1.582 119.863 118.700 -0.698 0.000 2.521 35 N HA -0.004 4.733 4.740 -0.005 0.000 0.236 35 N C 0.244 175.612 175.510 -0.237 0.000 1.067 35 N CA -0.100 52.589 53.050 -0.602 0.000 0.939 35 N CB 0.330 38.433 38.487 -0.641 0.000 1.201 35 N HN 0.294 nan 8.380 nan 0.000 0.511 36 D N 3.253 123.573 120.400 -0.134 0.000 2.149 36 D HA -0.148 4.489 4.640 -0.005 0.000 0.198 36 D C 1.822 178.086 176.300 -0.059 0.000 0.990 36 D CA 1.479 55.441 54.000 -0.064 0.000 0.839 36 D CB 0.206 40.990 40.800 -0.027 0.000 0.948 36 D HN 0.665 nan 8.370 nan 0.000 0.460 37 A N -0.386 122.391 122.820 -0.071 0.000 1.858 37 A HA -0.171 4.146 4.320 -0.005 0.000 0.216 37 A C 2.413 179.966 177.584 -0.052 0.000 1.190 37 A CA 2.801 54.806 52.037 -0.052 0.000 0.617 37 A CB -1.387 17.582 19.000 -0.050 0.000 0.827 37 A HN 0.444 nan 8.150 nan 0.000 0.443 38 T N -2.206 112.303 114.554 -0.075 0.000 2.904 38 T HA 0.146 4.493 4.350 -0.005 0.000 0.267 38 T C 1.929 176.601 174.700 -0.047 0.000 1.059 38 T CA 1.535 63.599 62.100 -0.060 0.000 1.137 38 T CB -0.530 68.293 68.868 -0.075 0.000 0.879 38 T HN 0.556 nan 8.240 nan 0.000 0.467 39 A N 2.357 125.144 122.820 -0.054 0.000 1.877 39 A HA -0.053 4.264 4.320 -0.005 0.000 0.216 39 A C 2.444 180.016 177.584 -0.020 0.000 1.186 39 A CA 1.629 53.646 52.037 -0.034 0.000 0.620 39 A CB -0.588 18.392 19.000 -0.032 0.000 0.822 39 A HN 0.565 nan 8.150 nan 0.000 0.443 40 K N -0.393 119.995 120.400 -0.020 0.000 2.148 40 K HA 0.033 4.350 4.320 -0.005 0.000 0.204 40 K C 2.275 178.870 176.600 -0.007 0.000 1.050 40 K CA 0.890 57.171 56.287 -0.010 0.000 0.942 40 K CB -0.271 32.224 32.500 -0.008 0.000 0.724 40 K HN 0.443 nan 8.250 nan 0.000 0.446 41 A N 1.056 123.869 122.820 -0.013 0.000 1.877 41 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 41 A C 2.356 179.937 177.584 -0.005 0.000 1.186 41 A CA 1.398 53.430 52.037 -0.009 0.000 0.620 41 A CB -0.627 18.365 19.000 -0.014 0.000 0.822 41 A HN 0.057 nan 8.150 nan 0.000 0.443 42 V N -0.179 119.730 119.914 -0.008 0.000 2.358 42 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 42 V C 3.049 179.143 176.094 -0.000 0.000 1.047 42 V CA 1.858 64.155 62.300 -0.005 0.000 1.035 42 V CB -1.233 30.585 31.823 -0.008 0.000 0.658 42 V HN 0.608 nan 8.190 nan 0.000 0.452 43 A N -0.660 122.159 122.820 -0.001 0.000 1.933 43 A HA -0.237 4.081 4.320 -0.005 0.000 0.218 43 A C 2.558 180.149 177.584 0.012 0.000 1.175 43 A CA 2.222 54.261 52.037 0.002 0.000 0.628 43 A CB -0.755 18.245 19.000 -0.001 0.000 0.814 43 A HN 0.478 nan 8.150 nan 0.000 0.444 44 S N -0.626 115.080 115.700 0.010 0.000 2.356 44 S HA -0.226 4.241 4.470 -0.005 0.000 0.223 44 S C 2.064 176.673 174.600 0.016 0.000 1.032 44 S CA 1.694 59.903 58.200 0.014 0.000 1.005 44 S CB -0.368 62.838 63.200 0.009 0.000 0.867 44 S HN 0.701 nan 8.310 nan 0.000 0.449 45 E N 0.242 120.449 120.200 0.011 0.000 2.085 45 E HA -0.155 4.192 4.350 -0.005 0.000 0.194 45 E C 2.008 178.618 176.600 0.017 0.000 0.994 45 E CA 1.538 57.945 56.400 0.012 0.000 0.801 45 E CB -0.274 29.431 29.700 0.008 0.000 0.743 45 E HN 0.663 nan 8.360 nan 0.000 0.453 46 I N 1.267 121.849 120.570 0.020 0.000 2.202 46 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 46 I C 2.235 178.377 176.117 0.041 0.000 1.091 46 I CA 0.912 62.229 61.300 0.028 0.000 1.368 46 I CB -0.437 37.579 38.000 0.027 0.000 1.058 46 I HN 0.157 nan 8.210 nan 0.000 0.410 47 N N 0.772 119.500 118.700 0.046 0.000 2.120 47 N HA -0.190 4.547 4.740 -0.005 0.000 0.188 47 N C 1.849 177.384 175.510 0.042 0.000 1.024 47 N CA 1.274 54.359 53.050 0.059 0.000 0.852 47 N CB -0.303 38.223 38.487 0.065 0.000 1.003 47 N HN 0.509 nan 8.380 nan 0.000 0.424 48 Q N 0.294 120.112 119.800 0.030 0.000 2.167 48 Q HA 0.074 4.411 4.340 -0.005 0.000 0.202 48 Q C 1.698 177.710 176.000 0.020 0.000 0.970 48 Q CA 1.186 57.002 55.803 0.022 0.000 0.855 48 Q CB -0.035 28.713 28.738 0.017 0.000 0.911 48 Q HN 0.352 nan 8.270 nan 0.000 0.438 49 A N -0.152 122.682 122.820 0.022 0.000 2.208 49 A HA 0.267 4.584 4.320 -0.005 0.000 0.209 49 A C 1.505 179.102 177.584 0.022 0.000 1.161 49 A CA 0.960 53.008 52.037 0.020 0.000 0.782 49 A CB -0.063 18.948 19.000 0.019 0.000 0.816 49 A HN 0.471 nan 8.150 nan 0.000 0.477 50 G N -2.595 106.221 108.800 0.028 0.000 2.192 50 G HA2 0.023 3.980 3.960 -0.005 0.000 0.193 50 G HA3 0.023 3.980 3.960 -0.005 0.000 0.193 50 G C 0.703 175.627 174.900 0.041 0.000 0.999 50 G CA 0.115 45.231 45.100 0.027 0.000 0.659 50 G HN 1.239 nan 8.290 nan 0.000 0.503 51 G N -0.918 107.916 108.800 0.057 0.000 2.525 51 G HA2 0.539 4.496 3.960 -0.005 0.000 0.287 51 G HA3 0.539 4.496 3.960 -0.005 0.000 0.287 51 G C -0.649 174.341 174.900 0.149 0.000 1.350 51 G CA -0.162 44.990 45.100 0.086 0.000 1.039 51 G HN 0.711 nan 8.290 nan 0.000 0.513 52 H N -0.980 118.108 119.070 0.031 0.000 2.800 52 H HA 0.696 5.249 4.556 -0.005 0.000 0.322 52 H C -0.395 174.958 175.328 0.042 0.000 0.979 52 H CA -0.074 55.994 56.048 0.034 0.000 1.277 52 H CB 0.787 30.570 29.762 0.034 0.000 1.484 52 H HN 0.693 nan 8.280 nan 0.000 0.512 53 A N 3.605 126.370 122.820 -0.091 0.000 2.593 53 A HA 0.746 5.063 4.320 -0.005 0.000 0.290 53 A C -1.538 175.975 177.584 -0.118 0.000 1.126 53 A CA -0.386 51.568 52.037 -0.138 0.000 0.695 53 A CB 1.699 20.678 19.000 -0.034 0.000 1.290 53 A HN 0.640 nan 8.150 nan 0.000 0.414 54 V N -0.095 119.766 119.914 -0.088 0.000 2.851 54 V HA 0.734 4.852 4.120 -0.005 0.000 0.307 54 V C -0.241 175.843 176.094 -0.016 0.000 1.129 54 V CA 0.092 62.367 62.300 -0.041 0.000 0.932 54 V CB 1.729 33.526 31.823 -0.043 0.000 1.024 54 V HN 2.083 nan 8.190 nan 0.000 0.426 55 A N 5.519 128.337 122.820 -0.003 0.000 2.331 55 A HA 0.790 5.107 4.320 -0.005 0.000 0.283 55 A C -0.767 176.822 177.584 0.009 0.000 1.142 55 A CA -0.332 51.706 52.037 0.001 0.000 0.812 55 A CB 1.069 20.068 19.000 -0.001 0.000 1.074 55 A HN 1.203 nan 8.150 nan 0.000 0.497 56 V N 3.457 123.380 119.914 0.014 0.000 2.525 56 V HA 0.298 4.416 4.120 -0.005 0.000 0.299 56 V C 0.080 176.191 176.094 0.028 0.000 1.034 56 V CA -0.783 61.531 62.300 0.023 0.000 0.863 56 V CB 1.643 33.484 31.823 0.031 0.000 0.999 56 V HN 0.968 nan 8.190 nan 0.000 0.423 57 K N 3.680 124.097 120.400 0.029 0.000 2.276 57 K HA 0.708 5.025 4.320 -0.005 0.000 0.283 57 K C -1.156 175.479 176.600 0.059 0.000 1.044 57 K CA -0.147 56.164 56.287 0.040 0.000 0.944 57 K CB 1.451 33.972 32.500 0.035 0.000 1.012 57 K HN 0.539 nan 8.250 nan 0.000 0.472 58 V N 3.387 123.353 119.914 0.086 0.000 3.036 58 V HA 0.180 4.297 4.120 -0.005 0.000 0.288 58 V C -2.175 174.003 176.094 0.139 0.000 1.407 58 V CA -0.893 61.466 62.300 0.098 0.000 0.983 58 V CB 2.037 33.910 31.823 0.083 0.000 1.128 58 V HN 0.958 nan 8.190 nan 0.000 0.439 59 D N 4.432 124.908 120.400 0.127 0.000 2.412 59 D HA 0.290 4.927 4.640 -0.005 0.000 0.224 59 D C 1.157 177.537 176.300 0.133 0.000 1.093 59 D CA 0.320 54.395 54.000 0.126 0.000 0.850 59 D CB 1.799 42.650 40.800 0.084 0.000 1.046 59 D HN 0.780 nan 8.370 nan 0.000 0.507 60 V N 2.357 122.357 119.914 0.143 0.000 2.982 60 V HA -0.174 3.944 4.120 -0.005 0.000 0.265 60 V C 1.761 178.011 176.094 0.261 0.000 1.122 60 V CA 1.881 64.287 62.300 0.178 0.000 1.143 60 V CB -1.144 30.756 31.823 0.128 0.000 0.726 60 V HN 0.519 nan 8.190 nan 0.000 0.507 61 S N -0.114 115.709 115.700 0.204 0.000 2.515 61 S HA -0.060 4.407 4.470 -0.005 0.000 0.231 61 S C 0.679 175.519 174.600 0.400 0.000 0.987 61 S CA 0.740 59.094 58.200 0.256 0.000 0.936 61 S CB -0.633 62.651 63.200 0.139 0.000 0.766 61 S HN 0.753 nan 8.310 nan 0.000 0.528 62 D N 0.775 121.333 120.400 0.264 0.000 2.329 62 D HA 0.353 4.990 4.640 -0.005 0.000 0.232 62 D C 0.993 177.246 176.300 -0.078 0.000 1.088 62 D CA -0.695 53.362 54.000 0.095 0.000 0.835 62 D CB 1.100 41.924 40.800 0.039 0.000 1.078 62 D HN 0.057 nan 8.370 nan 0.000 0.495 63 R N 2.885 123.017 120.500 -0.613 0.000 2.080 63 R HA -0.173 4.164 4.340 -0.005 0.000 0.236 63 R C 0.739 176.892 176.300 -0.245 0.000 1.137 63 R CA 1.757 57.292 56.100 -0.941 0.000 0.943 63 R CB 0.007 29.399 30.300 -1.515 0.000 0.846 63 R HN 0.581 nan 8.270 nan 0.000 0.431 64 D N 0.284 120.541 120.400 -0.239 0.000 2.123 64 D HA -0.190 4.448 4.640 -0.005 0.000 0.196 64 D C 2.024 178.326 176.300 0.003 0.000 0.992 64 D CA 1.282 55.207 54.000 -0.125 0.000 0.833 64 D CB -0.213 40.502 40.800 -0.142 0.000 0.954 64 D HN 0.458 nan 8.370 nan 0.000 0.455 65 Q N 0.205 120.008 119.800 0.005 0.000 2.124 65 Q HA -0.086 4.251 4.340 -0.005 0.000 0.202 65 Q C 2.456 178.500 176.000 0.074 0.000 0.977 65 Q CA 0.750 56.579 55.803 0.043 0.000 0.850 65 Q CB 0.081 28.849 28.738 0.050 0.000 0.901 65 Q HN 0.168 nan 8.270 nan 0.000 0.429 66 V N 0.253 120.230 119.914 0.106 0.000 2.343 66 V HA -0.237 3.880 4.120 -0.005 0.000 0.247 66 V C 1.855 177.958 176.094 0.015 0.000 1.051 66 V CA 1.669 64.023 62.300 0.090 0.000 1.036 66 V CB -0.578 31.346 31.823 0.168 0.000 0.654 66 V HN 0.245 nan 8.190 nan 0.000 0.451 67 F N 0.775 120.683 119.950 -0.070 0.000 2.134 67 F HA -0.127 4.397 4.527 -0.004 0.000 0.299 67 F C 2.431 178.168 175.800 -0.106 0.000 1.097 67 F CA 1.479 59.414 58.000 -0.107 0.000 1.264 67 F CB -0.830 38.097 39.000 -0.120 0.000 1.001 67 F HN 0.087 nan 8.300 nan 0.000 0.479 68 A N -0.211 122.674 122.820 0.109 0.000 1.933 68 A HA -0.072 4.245 4.320 -0.005 0.000 0.218 68 A C 2.390 179.977 177.584 0.005 0.000 1.175 68 A CA 1.695 53.756 52.037 0.040 0.000 0.628 68 A CB -1.273 17.745 19.000 0.030 0.000 0.814 68 A HN 0.313 nan 8.150 nan 0.000 0.444 69 A N -0.583 122.239 122.820 0.005 0.000 1.873 69 A HA 0.012 4.329 4.320 -0.005 0.000 0.215 69 A C 2.229 179.792 177.584 -0.034 0.000 1.186 69 A CA 1.745 53.784 52.037 0.002 0.000 0.616 69 A CB -0.928 18.086 19.000 0.024 0.000 0.823 69 A HN 0.374 nan 8.150 nan 0.000 0.442 70 V N 0.307 120.145 119.914 -0.126 0.000 2.343 70 V HA -0.210 3.907 4.120 -0.005 0.000 0.247 70 V C 2.594 178.508 176.094 -0.300 0.000 1.051 70 V CA 2.134 64.249 62.300 -0.310 0.000 1.036 70 V CB -0.694 30.766 31.823 -0.604 0.000 0.654 70 V HN 0.508 nan 8.190 nan 0.000 0.451 71 E N -0.174 119.909 120.200 -0.195 0.000 2.077 71 E HA -0.261 4.087 4.350 -0.005 0.000 0.193 71 E C 2.189 178.761 176.600 -0.046 0.000 0.989 71 E CA 1.436 57.764 56.400 -0.120 0.000 0.800 71 E CB -0.307 29.359 29.700 -0.057 0.000 0.746 71 E HN 0.729 nan 8.360 nan 0.000 0.452 72 Q N 0.393 120.180 119.800 -0.021 0.000 2.084 72 Q HA -0.145 4.192 4.340 -0.005 0.000 0.202 72 Q C 2.051 178.069 176.000 0.031 0.000 0.978 72 Q CA 1.648 57.457 55.803 0.009 0.000 0.844 72 Q CB -0.074 28.672 28.738 0.014 0.000 0.898 72 Q HN 0.203 nan 8.270 nan 0.000 0.426 73 A N 1.115 123.962 122.820 0.045 0.000 1.902 73 A HA -0.211 4.107 4.320 -0.005 0.000 0.217 73 A C 2.120 179.796 177.584 0.153 0.000 1.181 73 A CA 1.544 53.646 52.037 0.108 0.000 0.623 73 A CB -0.655 18.462 19.000 0.195 0.000 0.818 73 A HN 0.435 nan 8.150 nan 0.000 0.443 74 R N -0.173 120.409 120.500 0.137 0.000 2.096 74 R HA -0.138 4.199 4.340 -0.005 0.000 0.235 74 R C 2.055 178.424 176.300 0.114 0.000 1.127 74 R CA 1.898 58.098 56.100 0.166 0.000 0.968 74 R CB -0.181 30.136 30.300 0.029 0.000 0.861 74 R HN 0.539 nan 8.270 nan 0.000 0.440 75 K N -1.137 119.303 120.400 0.068 0.000 2.044 75 K HA -0.007 4.310 4.320 -0.005 0.000 0.204 75 K C 2.038 178.683 176.600 0.075 0.000 1.049 75 K CA 1.750 58.073 56.287 0.061 0.000 0.945 75 K CB 0.029 32.552 32.500 0.037 0.000 0.724 75 K HN 0.139 nan 8.250 nan 0.000 0.440 76 T N 1.749 116.346 114.554 0.072 0.000 2.777 76 T HA -0.025 4.323 4.350 -0.005 0.000 0.266 76 T C 1.643 176.410 174.700 0.112 0.000 1.040 76 T CA 0.956 63.103 62.100 0.078 0.000 1.141 76 T CB -0.019 68.880 68.868 0.053 0.000 0.868 76 T HN 0.087 nan 8.240 nan 0.000 0.444 77 L N 0.343 121.626 121.223 0.100 0.000 2.591 77 L HA 0.295 4.633 4.340 -0.005 0.000 0.228 77 L C 1.720 178.694 176.870 0.173 0.000 1.133 77 L CA 0.190 55.104 54.840 0.123 0.000 0.880 77 L CB -0.393 41.687 42.059 0.035 0.000 1.033 77 L HN 0.479 nan 8.230 nan 0.000 0.450 78 G N 0.409 109.299 108.800 0.150 0.000 2.198 78 G HA2 -0.066 3.891 3.960 -0.005 0.000 0.257 78 G HA3 -0.066 3.891 3.960 -0.005 0.000 0.257 78 G C 0.356 175.348 174.900 0.153 0.000 1.042 78 G CA 0.041 45.223 45.100 0.136 0.000 0.791 78 G HN 0.743 nan 8.290 nan 0.000 0.502 79 G N -1.929 106.987 108.800 0.193 0.000 2.320 79 G HA2 0.591 4.548 3.960 -0.005 0.000 0.297 79 G HA3 0.591 4.548 3.960 -0.005 0.000 0.297 79 G C -1.504 173.616 174.900 0.367 0.000 1.344 79 G CA -0.049 45.202 45.100 0.252 0.000 0.851 79 G HN 1.448 nan 8.290 nan 0.000 0.567 80 F N 1.038 121.136 119.950 0.246 0.000 2.839 80 F HA 0.507 5.031 4.527 -0.005 0.000 0.344 80 F C -0.315 175.791 175.800 0.511 0.000 1.242 80 F CA -0.760 57.413 58.000 0.289 0.000 1.091 80 F CB 1.883 40.993 39.000 0.183 0.000 1.374 80 F HN 0.443 nan 8.300 nan 0.000 0.553 81 D N 3.040 123.488 120.400 0.080 0.000 2.457 81 D HA 0.250 4.887 4.640 -0.005 0.000 0.254 81 D C -0.571 175.780 176.300 0.086 0.000 1.097 81 D CA 0.667 54.761 54.000 0.157 0.000 0.870 81 D CB 1.906 42.755 40.800 0.080 0.000 1.253 81 D HN 0.132 nan 8.370 nan 0.000 0.500 82 V N 1.774 121.611 119.914 -0.128 0.000 2.808 82 V HA 0.434 4.551 4.120 -0.005 0.000 0.308 82 V C -0.958 174.979 176.094 -0.262 0.000 1.099 82 V CA -0.844 61.395 62.300 -0.101 0.000 0.920 82 V CB 3.267 34.965 31.823 -0.209 0.000 1.014 82 V HN -0.016 nan 8.190 nan 0.000 0.425 83 I N 3.679 124.236 120.570 -0.021 0.000 2.545 83 I HA 0.696 4.863 4.170 -0.005 0.000 0.292 83 I C -1.289 174.845 176.117 0.030 0.000 1.040 83 I CA -0.704 60.609 61.300 0.022 0.000 1.068 83 I CB 2.064 40.174 38.000 0.183 0.000 1.251 83 I HN 0.415 nan 8.210 nan 0.000 0.424 84 V N 6.862 126.789 119.914 0.021 0.000 2.325 84 V HA 0.347 4.464 4.120 -0.005 0.000 0.280 84 V C -0.268 175.875 176.094 0.083 0.000 1.016 84 V CA -0.795 61.542 62.300 0.062 0.000 0.818 84 V CB 0.991 32.831 31.823 0.027 0.000 1.019 84 V HN 0.626 nan 8.190 nan 0.000 0.434 85 N N 3.805 122.550 118.700 0.074 0.000 2.739 85 N HA 0.059 4.796 4.740 -0.005 0.000 0.266 85 N C 0.878 176.415 175.510 0.045 0.000 1.168 85 N CA 0.135 53.211 53.050 0.043 0.000 1.055 85 N CB 0.590 39.078 38.487 0.002 0.000 1.393 85 N HN 0.748 nan 8.380 nan 0.000 0.514 86 N N 1.125 119.879 118.700 0.090 0.000 2.432 86 N HA 0.033 4.770 4.740 -0.005 0.000 0.174 86 N C 0.325 175.888 175.510 0.088 0.000 1.037 86 N CA -0.143 52.983 53.050 0.126 0.000 0.892 86 N CB 0.266 38.866 38.487 0.188 0.000 1.049 86 N HN 0.380 nan 8.380 nan 0.000 0.442 87 A N -0.324 122.543 122.820 0.079 0.000 2.561 87 A HA 0.499 4.816 4.320 -0.005 0.000 0.234 87 A C 0.627 178.250 177.584 0.066 0.000 1.055 87 A CA 0.741 52.829 52.037 0.085 0.000 0.756 87 A CB -0.477 18.581 19.000 0.096 0.000 0.986 87 A HN 0.481 nan 8.150 nan 0.000 0.505 88 G N -0.726 108.123 108.800 0.082 0.000 2.466 88 G HA2 0.644 4.601 3.960 -0.005 0.000 0.291 88 G HA3 0.644 4.601 3.960 -0.005 0.000 0.291 88 G C -0.963 173.990 174.900 0.089 0.000 1.460 88 G CA 0.120 45.268 45.100 0.081 0.000 0.791 88 G HN 2.058 nan 8.290 nan 0.000 0.505 89 V N -3.033 116.939 119.914 0.097 0.000 2.914 89 V HA 0.974 5.091 4.120 -0.005 0.000 0.314 89 V C 0.064 176.197 176.094 0.065 0.000 1.084 89 V CA -0.627 61.708 62.300 0.058 0.000 0.963 89 V CB 1.721 33.566 31.823 0.037 0.000 1.025 89 V HN 2.303 nan 8.190 nan 0.000 0.432 90 A N 3.522 126.287 122.820 -0.090 0.000 3.266 90 A HA 0.746 5.063 4.320 -0.005 0.000 0.310 90 A C -2.500 174.944 177.584 -0.233 0.000 1.066 90 A CA -1.108 50.739 52.037 -0.317 0.000 0.839 90 A CB 0.268 18.720 19.000 -0.914 0.000 1.192 90 A HN 0.772 nan 8.150 nan 0.000 0.496 91 P HA 0.295 nan 4.420 nan 0.000 0.278 91 P C 0.195 177.463 177.300 -0.054 0.000 1.238 91 P CA 0.108 63.165 63.100 -0.072 0.000 0.794 91 P CB 1.486 33.175 31.700 -0.018 0.000 0.955 92 S N 0.709 116.364 115.700 -0.075 0.000 2.565 92 S HA 0.444 4.911 4.470 -0.005 0.000 0.274 92 S C 0.154 174.762 174.600 0.013 0.000 1.309 92 S CA -0.350 57.831 58.200 -0.031 0.000 1.043 92 S CB -0.119 63.046 63.200 -0.059 0.000 0.939 92 S HN 0.600 nan 8.310 nan 0.000 0.504 93 T N -0.268 114.315 114.554 0.049 0.000 3.077 93 T HA 0.480 4.827 4.350 -0.005 0.000 0.359 93 T C -3.208 171.521 174.700 0.048 0.000 1.108 93 T CA -1.861 60.268 62.100 0.047 0.000 1.170 93 T CB 0.676 69.581 68.868 0.062 0.000 1.045 93 T HN 0.375 nan 8.240 nan 0.000 0.505 94 P HA 0.193 nan 4.420 nan 0.000 0.263 94 P C 1.316 178.634 177.300 0.029 0.000 1.195 94 P CA -0.315 62.807 63.100 0.037 0.000 0.762 94 P CB 0.460 32.176 31.700 0.028 0.000 0.799 95 I N 3.151 123.739 120.570 0.030 0.000 2.145 95 I HA -0.314 3.854 4.170 -0.005 0.000 0.244 95 I C 2.236 178.359 176.117 0.010 0.000 1.075 95 I CA 1.722 63.033 61.300 0.019 0.000 1.332 95 I CB -0.536 37.473 38.000 0.016 0.000 1.033 95 I HN 0.527 nan 8.210 nan 0.000 0.410 96 E N 0.672 120.877 120.200 0.010 0.000 2.333 96 E HA -0.159 4.188 4.350 -0.005 0.000 0.198 96 E C 1.624 178.226 176.600 0.003 0.000 1.007 96 E CA 1.328 57.731 56.400 0.004 0.000 0.845 96 E CB -0.309 29.394 29.700 0.005 0.000 0.766 96 E HN 0.407 nan 8.360 nan 0.000 0.507 97 S N 0.525 116.229 115.700 0.006 0.000 2.540 97 S HA 0.263 4.730 4.470 -0.005 0.000 0.218 97 S C 0.861 175.463 174.600 0.003 0.000 0.977 97 S CA -0.475 57.728 58.200 0.004 0.000 0.918 97 S CB 0.030 63.234 63.200 0.006 0.000 0.806 97 S HN 0.182 nan 8.310 nan 0.000 0.496 98 I N 3.639 124.211 120.570 0.003 0.000 2.618 98 I HA 0.053 4.220 4.170 -0.005 0.000 0.284 98 I C 0.904 177.015 176.117 -0.009 0.000 1.146 98 I CA 0.162 61.463 61.300 0.001 0.000 1.425 98 I CB 0.478 38.477 38.000 -0.001 0.000 1.383 98 I HN 0.159 nan 8.210 nan 0.000 0.562 99 T N 3.576 118.124 114.554 -0.010 0.000 2.942 99 T HA 0.424 4.771 4.350 -0.005 0.000 0.289 99 T C -1.775 172.910 174.700 -0.026 0.000 1.044 99 T CA -1.876 60.215 62.100 -0.016 0.000 1.023 99 T CB 2.023 70.885 68.868 -0.010 0.000 1.123 99 T HN 0.339 nan 8.240 nan 0.000 0.512 100 P HA -0.059 nan 4.420 nan 0.000 0.218 100 P C 0.887 178.169 177.300 -0.030 0.000 1.149 100 P CA 1.097 64.173 63.100 -0.040 0.000 0.817 100 P CB 0.225 31.904 31.700 -0.035 0.000 0.785 101 E N 0.013 120.203 120.200 -0.016 0.000 2.051 101 E HA -0.124 4.223 4.350 -0.005 0.000 0.192 101 E C 2.186 178.787 176.600 0.002 0.000 0.991 101 E CA 0.900 57.296 56.400 -0.007 0.000 0.799 101 E CB -0.945 28.752 29.700 -0.004 0.000 0.748 101 E HN 0.184 nan 8.360 nan 0.000 0.449 102 I N 0.341 120.912 120.570 0.003 0.000 2.179 102 I HA -0.206 3.961 4.170 -0.005 0.000 0.242 102 I C 2.208 178.347 176.117 0.037 0.000 1.088 102 I CA 0.965 62.276 61.300 0.020 0.000 1.357 102 I CB -1.121 36.890 38.000 0.019 0.000 1.051 102 I HN 0.004 nan 8.210 nan 0.000 0.409 103 V N 1.191 121.104 119.914 -0.001 0.000 2.295 103 V HA -0.269 3.848 4.120 -0.005 0.000 0.246 103 V C 2.239 178.336 176.094 0.005 0.000 1.049 103 V CA 1.924 64.198 62.300 -0.042 0.000 1.024 103 V CB -0.698 31.011 31.823 -0.190 0.000 0.648 103 V HN 0.329 nan 8.190 nan 0.000 0.447 104 D N -0.127 120.270 120.400 -0.004 0.000 2.117 104 D HA -0.181 4.456 4.640 -0.005 0.000 0.197 104 D C 2.149 178.494 176.300 0.074 0.000 0.987 104 D CA 1.442 55.461 54.000 0.032 0.000 0.829 104 D CB -0.221 40.587 40.800 0.014 0.000 0.961 104 D HN 0.433 nan 8.370 nan 0.000 0.460 105 K N 0.836 121.270 120.400 0.058 0.000 2.032 105 K HA -0.123 4.194 4.320 -0.005 0.000 0.209 105 K C 2.019 178.668 176.600 0.080 0.000 1.048 105 K CA 1.031 57.349 56.287 0.051 0.000 0.927 105 K CB 0.003 32.521 32.500 0.029 0.000 0.712 105 K HN -0.060 nan 8.250 nan 0.000 0.441 106 V N 0.393 120.385 119.914 0.130 0.000 2.307 106 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 106 V C 2.104 178.288 176.094 0.150 0.000 1.045 106 V CA 1.599 63.993 62.300 0.156 0.000 1.024 106 V CB -0.650 31.308 31.823 0.226 0.000 0.651 106 V HN 0.287 nan 8.190 nan 0.000 0.449 107 Y N 0.973 121.270 120.300 -0.005 0.000 2.293 107 Y HA -0.089 4.459 4.550 -0.004 0.000 0.291 107 Y C 2.539 178.411 175.900 -0.046 0.000 1.137 107 Y CA 1.070 59.152 58.100 -0.031 0.000 1.202 107 Y CB -0.591 37.850 38.460 -0.032 0.000 0.990 107 Y HN 0.295 nan 8.280 nan 0.000 0.537 108 N N -0.012 118.766 118.700 0.130 0.000 2.223 108 N HA -0.135 4.602 4.740 -0.005 0.000 0.185 108 N C 1.783 177.309 175.510 0.027 0.000 1.016 108 N CA 1.398 54.494 53.050 0.076 0.000 0.863 108 N CB -0.245 38.298 38.487 0.094 0.000 0.983 108 N HN 0.362 nan 8.380 nan 0.000 0.429 109 I N 0.485 121.066 120.570 0.019 0.000 2.364 109 I HA -0.101 4.066 4.170 -0.005 0.000 0.241 109 I C 1.427 177.514 176.117 -0.050 0.000 1.082 109 I CA 0.596 61.897 61.300 0.001 0.000 1.401 109 I CB -0.162 37.846 38.000 0.013 0.000 1.126 109 I HN -0.030 nan 8.210 nan 0.000 0.429 110 N N 0.552 119.209 118.700 -0.072 0.000 2.188 110 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 110 N C 1.684 177.062 175.510 -0.220 0.000 1.018 110 N CA 1.188 54.156 53.050 -0.137 0.000 0.858 110 N CB -0.245 38.140 38.487 -0.170 0.000 0.989 110 N HN 0.160 nan 8.380 nan 0.000 0.426 111 V N 0.568 120.327 119.914 -0.258 0.000 2.490 111 V HA 0.032 4.149 4.120 -0.005 0.000 0.238 111 V C 1.960 177.844 176.094 -0.350 0.000 1.056 111 V CA 0.857 62.984 62.300 -0.288 0.000 1.075 111 V CB -0.292 31.366 31.823 -0.275 0.000 0.746 111 V HN 0.121 nan 8.190 nan 0.000 0.479 112 K N 0.854 121.021 120.400 -0.387 0.000 2.063 112 K HA -0.117 4.201 4.320 -0.005 0.000 0.208 112 K C 2.195 178.181 176.600 -1.025 0.000 1.048 112 K CA 1.563 57.355 56.287 -0.826 0.000 0.928 112 K CB -0.706 31.483 32.500 -0.519 0.000 0.713 112 K HN 0.528 nan 8.250 nan 0.000 0.442 113 G N 0.994 109.531 108.800 -0.439 0.000 2.469 113 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.219 113 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.219 113 G C 1.553 176.343 174.900 -0.184 0.000 1.150 113 G CA 0.861 45.845 45.100 -0.195 0.000 0.763 113 G HN 0.119 nan 8.290 nan 0.000 0.561 114 V N 1.018 120.794 119.914 -0.230 0.000 2.358 114 V HA -0.095 4.022 4.120 -0.005 0.000 0.246 114 V C 2.783 178.772 176.094 -0.174 0.000 1.047 114 V CA 1.352 63.553 62.300 -0.165 0.000 1.035 114 V CB -0.296 31.425 31.823 -0.169 0.000 0.658 114 V HN 0.406 nan 8.190 nan 0.000 0.452 115 I N -1.081 119.289 120.570 -0.332 0.000 2.179 115 I HA -0.282 3.886 4.170 -0.005 0.000 0.242 115 I C 2.462 178.597 176.117 0.030 0.000 1.088 115 I CA 2.124 63.269 61.300 -0.258 0.000 1.357 115 I CB -0.409 37.274 38.000 -0.529 0.000 1.051 115 I HN 0.379 nan 8.210 nan 0.000 0.409 116 W N 0.751 122.066 121.300 0.025 0.000 2.363 116 W HA -0.104 4.555 4.660 -0.002 0.000 0.296 116 W C 2.596 179.054 176.519 -0.101 0.000 1.212 116 W CA 0.321 57.689 57.345 0.039 0.000 1.260 116 W CB -0.785 28.719 29.460 0.073 0.000 1.131 116 W HN 0.141 nan 8.180 nan 0.000 0.530 117 G N 1.070 109.937 108.800 0.113 0.000 2.418 117 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.217 117 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.217 117 G C 1.354 176.214 174.900 -0.068 0.000 1.158 117 G CA 1.090 46.182 45.100 -0.012 0.000 0.771 117 G HN 0.204 nan 8.290 nan 0.000 0.545 118 I N 0.342 120.900 120.570 -0.021 0.000 2.179 118 I HA -0.242 3.925 4.170 -0.005 0.000 0.242 118 I C 3.081 179.169 176.117 -0.049 0.000 1.088 118 I CA 1.348 62.639 61.300 -0.015 0.000 1.357 118 I CB -0.299 37.709 38.000 0.013 0.000 1.051 118 I HN 0.245 nan 8.210 nan 0.000 0.409 119 Q N 0.571 120.371 119.800 0.001 0.000 2.050 119 Q HA -0.200 4.137 4.340 -0.005 0.000 0.202 119 Q C 2.473 178.273 176.000 -0.333 0.000 0.980 119 Q CA 1.795 57.610 55.803 0.020 0.000 0.840 119 Q CB -0.363 28.571 28.738 0.327 0.000 0.898 119 Q HN 0.585 nan 8.270 nan 0.000 0.424 120 A N 1.182 123.502 122.820 -0.833 0.000 1.933 120 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 120 A C 2.303 179.433 177.584 -0.757 0.000 1.175 120 A CA 1.624 52.871 52.037 -1.316 0.000 0.628 120 A CB -0.749 17.528 19.000 -1.204 0.000 0.814 120 A HN 0.402 nan 8.150 nan 0.000 0.444 121 A N -0.592 121.893 122.820 -0.559 0.000 1.898 121 A HA 0.031 4.348 4.320 -0.005 0.000 0.216 121 A C 2.217 179.311 177.584 -0.816 0.000 1.181 121 A CA 1.656 53.282 52.037 -0.685 0.000 0.620 121 A CB -0.937 17.822 19.000 -0.402 0.000 0.819 121 A HN 0.374 nan 8.150 nan 0.000 0.442 122 V N -0.049 119.653 119.914 -0.353 0.000 2.287 122 V HA -0.296 3.821 4.120 -0.005 0.000 0.248 122 V C 2.490 178.539 176.094 -0.074 0.000 1.053 122 V CA 2.445 64.696 62.300 -0.082 0.000 1.027 122 V CB -0.715 31.125 31.823 0.029 0.000 0.646 122 V HN 0.696 nan 8.190 nan 0.000 0.447 123 E N -0.435 119.689 120.200 -0.127 0.000 2.106 123 E HA -0.155 4.192 4.350 -0.005 0.000 0.192 123 E C 2.288 178.817 176.600 -0.118 0.000 0.984 123 E CA 1.092 57.460 56.400 -0.054 0.000 0.806 123 E CB -0.220 29.511 29.700 0.050 0.000 0.750 123 E HN 0.595 nan 8.360 nan 0.000 0.458 124 A N 0.435 123.074 122.820 -0.301 0.000 1.902 124 A HA -0.153 4.164 4.320 -0.005 0.000 0.217 124 A C 1.935 179.493 177.584 -0.042 0.000 1.181 124 A CA 1.063 52.916 52.037 -0.307 0.000 0.623 124 A CB -0.903 17.637 19.000 -0.767 0.000 0.818 124 A HN 0.317 nan 8.150 nan 0.000 0.443 125 F N -0.086 119.867 119.950 0.006 0.000 2.134 125 F HA -0.201 4.323 4.527 -0.005 0.000 0.299 125 F C 2.458 178.175 175.800 -0.139 0.000 1.097 125 F CA 1.497 59.475 58.000 -0.036 0.000 1.264 125 F CB -0.093 38.953 39.000 0.077 0.000 1.001 125 F HN 0.201 nan 8.300 nan 0.000 0.479 126 K N 1.205 121.680 120.400 0.126 0.000 2.057 126 K HA -0.194 4.124 4.320 -0.005 0.000 0.207 126 K C 1.835 178.437 176.600 0.003 0.000 1.049 126 K CA 1.428 57.747 56.287 0.053 0.000 0.931 126 K CB -0.062 32.470 32.500 0.054 0.000 0.714 126 K HN 0.165 nan 8.250 nan 0.000 0.440 127 K N 0.162 120.558 120.400 -0.007 0.000 2.148 127 K HA -0.083 4.234 4.320 -0.005 0.000 0.204 127 K C 1.659 178.243 176.600 -0.027 0.000 1.050 127 K CA 0.931 57.209 56.287 -0.014 0.000 0.942 127 K CB 0.134 32.623 32.500 -0.018 0.000 0.724 127 K HN 0.150 nan 8.250 nan 0.000 0.446 128 E N -0.248 119.905 120.200 -0.078 0.000 2.481 128 E HA -0.009 4.338 4.350 -0.005 0.000 0.195 128 E C 0.843 177.324 176.600 -0.198 0.000 1.047 128 E CA 0.484 56.799 56.400 -0.141 0.000 0.867 128 E CB 0.436 29.985 29.700 -0.253 0.000 0.858 128 E HN 0.468 nan 8.360 nan 0.000 0.513 129 G N 2.324 111.034 108.800 -0.151 0.000 2.198 129 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.257 129 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.257 129 G C -0.003 174.906 174.900 0.016 0.000 1.042 129 G CA 1.122 46.196 45.100 -0.044 0.000 0.791 129 G HN 0.557 nan 8.290 nan 0.000 0.502 130 H N -3.625 115.490 119.070 0.075 0.000 2.950 130 H HA 0.768 5.321 4.556 -0.005 0.000 0.272 130 H C 0.807 176.126 175.328 -0.015 0.000 1.495 130 H CA -0.116 55.945 56.048 0.022 0.000 1.183 130 H CB 0.408 30.168 29.762 -0.004 0.000 1.867 130 H HN 0.668 nan 8.280 nan 0.000 0.597 131 G N -1.534 107.376 108.800 0.183 0.000 2.582 131 G HA2 0.582 4.539 3.960 -0.005 0.000 0.232 131 G HA3 0.582 4.539 3.960 -0.005 0.000 0.232 131 G C -0.066 174.580 174.900 -0.424 0.000 1.458 131 G CA -0.427 44.646 45.100 -0.046 0.000 1.062 131 G HN 1.176 nan 8.290 nan 0.000 0.566 132 G N -2.006 106.399 108.800 -0.659 0.000 2.322 132 G HA2 0.501 4.458 3.960 -0.005 0.000 0.295 132 G HA3 0.501 4.458 3.960 -0.005 0.000 0.295 132 G C -1.788 172.831 174.900 -0.468 0.000 1.369 132 G CA -0.875 43.526 45.100 -1.165 0.000 0.821 132 G HN 0.543 nan 8.290 nan 0.000 0.536 133 K N 0.116 120.392 120.400 -0.207 0.000 2.376 133 K HA 0.614 4.931 4.320 -0.005 0.000 0.257 133 K C -0.768 175.943 176.600 0.185 0.000 0.939 133 K CA -0.546 55.748 56.287 0.012 0.000 0.809 133 K CB 2.492 34.973 32.500 -0.032 0.000 1.121 133 K HN 0.352 nan 8.250 nan 0.000 0.425 134 I N 4.780 125.454 120.570 0.174 0.000 2.354 134 I HA 0.401 4.568 4.170 -0.005 0.000 0.292 134 I C -0.450 175.721 176.117 0.089 0.000 0.989 134 I CA -0.790 60.609 61.300 0.164 0.000 1.188 134 I CB 1.124 39.220 38.000 0.160 0.000 1.342 134 I HN 0.415 nan 8.210 nan 0.000 0.457 135 I N 6.328 126.949 120.570 0.084 0.000 2.447 135 I HA 0.354 4.522 4.170 -0.005 0.000 0.287 135 I C -0.727 175.453 176.117 0.106 0.000 1.023 135 I CA -0.668 60.695 61.300 0.104 0.000 1.083 135 I CB 1.502 39.576 38.000 0.122 0.000 1.245 135 I HN 0.508 nan 8.210 nan 0.000 0.434 136 N N 4.407 123.122 118.700 0.025 0.000 2.361 136 N HA 0.569 5.306 4.740 -0.005 0.000 0.302 136 N C -0.500 174.760 175.510 -0.418 0.000 1.074 136 N CA -0.597 52.389 53.050 -0.107 0.000 0.850 136 N CB 2.404 40.817 38.487 -0.124 0.000 1.228 136 N HN 0.633 nan 8.380 nan 0.000 0.491 137 A N 0.720 123.222 122.820 -0.530 0.000 2.347 137 A HA 0.363 4.680 4.320 -0.005 0.000 0.287 137 A C 0.490 177.756 177.584 -0.530 0.000 1.199 137 A CA -0.449 51.009 52.037 -0.965 0.000 0.851 137 A CB -0.280 18.443 19.000 -0.461 0.000 1.118 137 A HN 0.785 nan 8.150 nan 0.000 0.525 138 C N 1.924 120.912 119.300 -0.520 0.000 3.036 138 C HA 0.963 5.420 4.460 -0.005 0.000 0.227 138 C C 0.694 175.573 174.990 -0.186 0.000 2.998 138 C CA 0.754 59.589 59.018 -0.305 0.000 1.926 138 C CB 1.384 28.966 27.740 -0.265 0.000 3.074 138 C HN 1.336 nan 8.230 nan 0.000 0.408 139 S N -1.475 114.159 115.700 -0.110 0.000 2.622 139 S HA 0.252 4.719 4.470 -0.005 0.000 0.275 139 S C -0.273 174.361 174.600 0.056 0.000 1.112 139 S CA 0.366 58.575 58.200 0.014 0.000 0.837 139 S CB 0.647 63.889 63.200 0.071 0.000 1.082 139 S HN 0.793 nan 8.310 nan 0.000 0.456 140 Q N 2.048 121.909 119.800 0.102 0.000 2.291 140 Q HA 0.201 4.538 4.340 -0.005 0.000 0.206 140 Q C 1.678 177.750 176.000 0.119 0.000 0.976 140 Q CA 2.085 57.958 55.803 0.117 0.000 0.875 140 Q CB -0.644 28.136 28.738 0.069 0.000 0.927 140 Q HN 0.883 nan 8.270 nan 0.000 0.450 141 A N 0.747 123.647 122.820 0.133 0.000 2.239 141 A HA 0.234 4.552 4.320 -0.005 0.000 0.209 141 A C 1.999 179.640 177.584 0.094 0.000 1.171 141 A CA 0.774 52.919 52.037 0.180 0.000 0.768 141 A CB -0.690 18.477 19.000 0.277 0.000 0.790 141 A HN 0.517 nan 8.150 nan 0.000 0.478 142 G N -2.509 106.201 108.800 -0.150 0.000 3.088 142 G HA2 0.197 4.154 3.960 -0.005 0.000 0.217 142 G HA3 0.197 4.154 3.960 -0.005 0.000 0.217 142 G C 1.023 175.160 174.900 -1.273 0.000 1.159 142 G CA 0.450 45.221 45.100 -0.550 0.000 0.760 142 G HN 0.672 nan 8.290 nan 0.000 0.550 143 H N -1.664 117.024 119.070 -0.637 0.000 2.695 143 H HA 0.395 4.950 4.556 -0.002 0.000 0.267 143 H C -0.179 175.061 175.328 -0.146 0.000 0.973 143 H CA 0.234 55.974 56.048 -0.515 0.000 1.223 143 H CB 1.476 31.111 29.762 -0.212 0.000 1.442 143 H HN 0.089 nan 8.280 nan 0.000 0.478 144 V N 1.022 121.066 119.914 0.217 0.000 2.569 144 V HA 0.389 4.506 4.120 -0.005 0.000 0.301 144 V C 0.274 176.599 176.094 0.385 0.000 1.044 144 V CA -1.033 61.471 62.300 0.341 0.000 0.874 144 V CB 1.575 33.497 31.823 0.165 0.000 1.002 144 V HN 0.434 nan 8.190 nan 0.000 0.424 145 G N 3.435 112.442 108.800 0.344 0.000 2.272 145 G HA2 0.074 4.032 3.960 -0.005 0.000 0.247 145 G HA3 0.074 4.032 3.960 -0.005 0.000 0.247 145 G C -0.072 174.928 174.900 0.166 0.000 1.272 145 G CA 0.029 45.244 45.100 0.191 0.000 0.921 145 G HN 0.740 nan 8.290 nan 0.000 0.495 146 N N 2.969 121.798 118.700 0.215 0.000 2.509 146 N HA 0.297 5.035 4.740 -0.005 0.000 0.287 146 N C -2.249 173.382 175.510 0.203 0.000 1.121 146 N CA -1.163 52.028 53.050 0.235 0.000 0.977 146 N CB 1.835 40.575 38.487 0.422 0.000 1.167 146 N HN 0.345 nan 8.380 nan 0.000 0.476 147 P HA 0.025 nan 4.420 nan 0.000 0.271 147 P C -0.412 177.024 177.300 0.228 0.000 1.218 147 P CA 0.345 63.516 63.100 0.119 0.000 0.780 147 P CB 0.684 32.391 31.700 0.012 0.000 0.901 148 E N 0.252 120.551 120.200 0.165 0.000 3.547 148 E HA -0.202 4.145 4.350 -0.005 0.000 0.300 148 E C 0.081 176.779 176.600 0.164 0.000 0.857 148 E CA 0.950 57.445 56.400 0.159 0.000 1.039 148 E CB -1.889 27.923 29.700 0.186 0.000 1.524 148 E HN 0.561 nan 8.360 nan 0.000 0.457 149 L N -0.691 120.653 121.223 0.202 0.000 3.186 149 L HA 0.433 4.770 4.340 -0.005 0.000 0.292 149 L C 1.718 178.711 176.870 0.206 0.000 1.303 149 L CA 0.297 55.272 54.840 0.226 0.000 0.940 149 L CB 0.536 42.792 42.059 0.329 0.000 1.358 149 L HN 0.102 nan 8.230 nan 0.000 0.581 150 A N 0.194 123.097 122.820 0.139 0.000 1.873 150 A HA -0.154 4.163 4.320 -0.005 0.000 0.218 150 A C 2.112 179.768 177.584 0.121 0.000 1.193 150 A CA 2.218 54.313 52.037 0.097 0.000 0.629 150 A CB -0.394 18.642 19.000 0.060 0.000 0.826 150 A HN 0.235 nan 8.150 nan 0.000 0.447 151 V N -1.497 118.508 119.914 0.152 0.000 2.295 151 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 151 V C 2.387 178.627 176.094 0.244 0.000 1.049 151 V CA 2.137 64.566 62.300 0.216 0.000 1.024 151 V CB -1.121 30.818 31.823 0.193 0.000 0.648 151 V HN 0.693 nan 8.190 nan 0.000 0.447 152 Y N 1.498 121.858 120.300 0.100 0.000 2.145 152 Y HA -0.236 4.312 4.550 -0.004 0.000 0.286 152 Y C 2.774 178.716 175.900 0.071 0.000 1.145 152 Y CA 1.813 59.951 58.100 0.064 0.000 1.148 152 Y CB -0.505 37.992 38.460 0.060 0.000 0.981 152 Y HN 0.194 nan 8.280 nan 0.000 0.507 153 S N -0.074 115.655 115.700 0.049 0.000 2.359 153 S HA -0.252 4.215 4.470 -0.005 0.000 0.224 153 S C 2.232 176.869 174.600 0.062 0.000 1.035 153 S CA 1.841 60.062 58.200 0.036 0.000 1.018 153 S CB -0.875 62.428 63.200 0.172 0.000 0.876 153 S HN 0.730 nan 8.310 nan 0.000 0.448 154 S N 2.170 117.885 115.700 0.025 0.000 2.399 154 S HA -0.131 4.337 4.470 -0.005 0.000 0.231 154 S C 2.025 176.603 174.600 -0.037 0.000 1.022 154 S CA 1.370 59.582 58.200 0.020 0.000 0.983 154 S CB -0.767 62.486 63.200 0.088 0.000 0.803 154 S HN 0.639 nan 8.310 nan 0.000 0.480 155 S N 1.959 117.507 115.700 -0.253 0.000 2.402 155 S HA 0.025 4.492 4.470 -0.005 0.000 0.229 155 S C 1.811 176.160 174.600 -0.418 0.000 1.021 155 S CA 0.518 58.325 58.200 -0.656 0.000 0.974 155 S CB -0.343 62.423 63.200 -0.724 0.000 0.800 155 S HN 0.324 nan 8.310 nan 0.000 0.484 156 K N 0.410 120.593 120.400 -0.362 0.000 2.228 156 K HA 0.220 4.537 4.320 -0.005 0.000 0.202 156 K C 1.537 178.004 176.600 -0.222 0.000 1.051 156 K CA 0.513 56.596 56.287 -0.339 0.000 0.960 156 K CB -0.689 31.540 32.500 -0.451 0.000 0.743 156 K HN 0.461 nan 8.250 nan 0.000 0.458 157 F N 1.519 121.314 119.950 -0.259 0.000 2.146 157 F HA -0.145 4.382 4.527 0.001 0.000 0.298 157 F C 2.378 178.067 175.800 -0.185 0.000 1.096 157 F CA 1.271 59.152 58.000 -0.199 0.000 1.275 157 F CB -0.560 38.363 39.000 -0.129 0.000 1.008 157 F HN -0.001 nan 8.300 nan 0.000 0.480 158 A N -0.391 122.431 122.820 0.002 0.000 1.902 158 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 158 A C 2.356 179.862 177.584 -0.130 0.000 1.181 158 A CA 1.869 53.867 52.037 -0.065 0.000 0.623 158 A CB -1.249 17.680 19.000 -0.119 0.000 0.818 158 A HN 0.179 nan 8.150 nan 0.000 0.443 159 V N -0.168 119.631 119.914 -0.192 0.000 2.407 159 V HA -0.264 3.854 4.120 -0.005 0.000 0.248 159 V C 2.645 178.630 176.094 -0.181 0.000 1.055 159 V CA 2.368 64.548 62.300 -0.199 0.000 1.049 159 V CB -0.770 30.911 31.823 -0.237 0.000 0.662 159 V HN 0.670 nan 8.190 nan 0.000 0.455 160 R N 0.107 120.478 120.500 -0.215 0.000 2.092 160 R HA -0.097 4.240 4.340 -0.005 0.000 0.231 160 R C 2.354 178.566 176.300 -0.146 0.000 1.119 160 R CA 1.559 57.524 56.100 -0.225 0.000 0.970 160 R CB -0.718 29.357 30.300 -0.375 0.000 0.864 160 R HN 0.530 nan 8.270 nan 0.000 0.440 161 G N 0.892 109.627 108.800 -0.109 0.000 2.446 161 G HA2 -0.247 3.711 3.960 -0.005 0.000 0.217 161 G HA3 -0.247 3.711 3.960 -0.005 0.000 0.217 161 G C 1.400 176.266 174.900 -0.057 0.000 1.168 161 G CA 0.804 45.868 45.100 -0.060 0.000 0.771 161 G HN 0.244 nan 8.290 nan 0.000 0.551 162 L N 0.430 121.610 121.223 -0.072 0.000 2.083 162 L HA -0.092 4.245 4.340 -0.005 0.000 0.209 162 L C 3.195 180.032 176.870 -0.054 0.000 1.083 162 L CA 1.517 56.319 54.840 -0.063 0.000 0.752 162 L CB -0.857 41.148 42.059 -0.089 0.000 0.899 162 L HN 0.172 nan 8.230 nan 0.000 0.433 163 T N -0.811 113.701 114.554 -0.070 0.000 2.684 163 T HA -0.245 4.102 4.350 -0.005 0.000 0.267 163 T C 1.913 176.591 174.700 -0.036 0.000 1.036 163 T CA 1.448 63.515 62.100 -0.055 0.000 1.148 163 T CB -0.175 68.648 68.868 -0.076 0.000 0.863 163 T HN 0.407 nan 8.240 nan 0.000 0.436 164 Q N 0.188 119.963 119.800 -0.043 0.000 2.046 164 Q HA -0.065 4.272 4.340 -0.005 0.000 0.200 164 Q C 2.723 178.713 176.000 -0.017 0.000 0.975 164 Q CA 1.471 57.257 55.803 -0.029 0.000 0.836 164 Q CB -0.394 28.325 28.738 -0.033 0.000 0.896 164 Q HN 0.414 nan 8.270 nan 0.000 0.428 165 T N 1.126 115.670 114.554 -0.016 0.000 2.746 165 T HA -0.163 4.184 4.350 -0.005 0.000 0.267 165 T C 1.923 176.624 174.700 0.003 0.000 1.039 165 T CA 1.255 63.352 62.100 -0.005 0.000 1.142 165 T CB -0.311 68.555 68.868 -0.003 0.000 0.866 165 T HN 0.395 nan 8.240 nan 0.000 0.444 166 A N 1.477 124.298 122.820 0.002 0.000 1.908 166 A HA 0.100 4.417 4.320 -0.005 0.000 0.218 166 A C 2.654 180.250 177.584 0.020 0.000 1.181 166 A CA 1.919 53.965 52.037 0.016 0.000 0.627 166 A CB -1.140 17.869 19.000 0.015 0.000 0.818 166 A HN 0.512 nan 8.150 nan 0.000 0.445 167 A N -0.090 122.735 122.820 0.008 0.000 1.908 167 A HA -0.196 4.121 4.320 -0.005 0.000 0.218 167 A C 2.263 179.848 177.584 0.002 0.000 1.181 167 A CA 1.659 53.699 52.037 0.004 0.000 0.627 167 A CB -0.442 18.551 19.000 -0.010 0.000 0.818 167 A HN 0.602 nan 8.150 nan 0.000 0.445 168 R N -0.632 119.868 120.500 0.001 0.000 2.073 168 R HA -0.055 4.282 4.340 -0.005 0.000 0.229 168 R C 1.512 177.819 176.300 0.012 0.000 1.120 168 R CA 1.307 57.408 56.100 0.002 0.000 0.967 168 R CB -0.404 29.896 30.300 0.000 0.000 0.862 168 R HN 0.396 nan 8.270 nan 0.000 0.436 169 D N 0.800 121.212 120.400 0.019 0.000 2.149 169 D HA -0.062 4.575 4.640 -0.005 0.000 0.201 169 D C 1.691 178.013 176.300 0.036 0.000 0.972 169 D CA 1.041 55.057 54.000 0.027 0.000 0.835 169 D CB 0.089 40.907 40.800 0.031 0.000 0.966 169 D HN 0.165 nan 8.370 nan 0.000 0.476 170 L N 0.075 121.324 121.223 0.042 0.000 2.592 170 L HA 0.258 4.595 4.340 -0.005 0.000 0.227 170 L C 2.212 179.111 176.870 0.049 0.000 1.127 170 L CA -0.028 54.847 54.840 0.058 0.000 0.884 170 L CB -0.123 41.985 42.059 0.081 0.000 1.065 170 L HN -0.087 nan 8.230 nan 0.000 0.457 171 A N 1.565 124.404 122.820 0.030 0.000 1.892 171 A HA -0.150 4.167 4.320 -0.005 0.000 0.218 171 A C 0.004 177.603 177.584 0.026 0.000 1.188 171 A CA 1.758 53.807 52.037 0.019 0.000 0.631 171 A CB -1.700 17.303 19.000 0.005 0.000 0.822 171 A HN 0.282 nan 8.150 nan 0.000 0.447 172 P HA -0.086 nan 4.420 nan 0.000 0.221 172 P C 0.859 178.183 177.300 0.040 0.000 1.145 172 P CA 0.790 63.909 63.100 0.032 0.000 0.795 172 P CB -0.080 31.639 31.700 0.032 0.000 0.775 173 L N -2.430 118.823 121.223 0.050 0.000 2.611 173 L HA 0.280 4.617 4.340 -0.005 0.000 0.229 173 L C 1.274 178.177 176.870 0.056 0.000 1.137 173 L CA 0.381 55.260 54.840 0.064 0.000 0.901 173 L CB -0.895 41.219 42.059 0.092 0.000 1.098 173 L HN 0.081 nan 8.230 nan 0.000 0.456 174 G N 1.183 110.005 108.800 0.036 0.000 2.176 174 G HA2 -0.282 3.676 3.960 -0.005 0.000 0.252 174 G HA3 -0.282 3.676 3.960 -0.005 0.000 0.252 174 G C 0.048 174.941 174.900 -0.011 0.000 1.024 174 G CA -0.010 45.098 45.100 0.014 0.000 0.755 174 G HN 0.332 nan 8.290 nan 0.000 0.507 175 I N 1.349 121.930 120.570 0.017 0.000 2.404 175 I HA 0.507 4.674 4.170 -0.005 0.000 0.293 175 I C 0.789 176.919 176.117 0.023 0.000 0.992 175 I CA -0.439 60.874 61.300 0.022 0.000 1.149 175 I CB 1.999 40.081 38.000 0.137 0.000 1.315 175 I HN 0.245 nan 8.210 nan 0.000 0.446 176 T N 2.821 117.379 114.554 0.006 0.000 2.925 176 T HA 0.759 5.106 4.350 -0.005 0.000 0.285 176 T C -0.542 174.177 174.700 0.030 0.000 1.021 176 T CA -0.742 61.358 62.100 0.001 0.000 1.042 176 T CB 2.006 70.858 68.868 -0.026 0.000 1.037 176 T HN 0.236 nan 8.240 nan 0.000 0.481 177 V N 3.021 122.947 119.914 0.021 0.000 2.524 177 V HA 0.564 4.681 4.120 -0.005 0.000 0.297 177 V C -0.823 175.278 176.094 0.013 0.000 1.035 177 V CA -0.880 61.437 62.300 0.029 0.000 0.867 177 V CB 1.363 33.203 31.823 0.028 0.000 1.004 177 V HN 0.953 nan 8.190 nan 0.000 0.426 178 N N 2.054 120.768 118.700 0.023 0.000 2.571 178 N HA 0.816 5.553 4.740 -0.005 0.000 0.273 178 N C -0.280 175.253 175.510 0.038 0.000 1.340 178 N CA -0.315 52.752 53.050 0.029 0.000 0.789 178 N CB 2.873 41.386 38.487 0.043 0.000 1.514 178 N HN 0.836 nan 8.380 nan 0.000 0.499 179 G N -0.560 108.266 108.800 0.043 0.000 2.642 179 G HA2 0.628 4.586 3.960 -0.005 0.000 0.293 179 G HA3 0.628 4.586 3.960 -0.005 0.000 0.293 179 G C -1.908 173.056 174.900 0.107 0.000 1.341 179 G CA -0.546 44.558 45.100 0.006 0.000 0.916 179 G HN 0.494 nan 8.290 nan 0.000 0.474 180 Y N -2.056 118.254 120.300 0.016 0.000 2.446 180 Y HA 0.660 5.205 4.550 -0.008 0.000 0.345 180 Y C -0.497 175.423 175.900 0.033 0.000 0.984 180 Y CA -1.763 56.356 58.100 0.032 0.000 1.058 180 Y CB 1.515 39.991 38.460 0.027 0.000 1.220 180 Y HN 0.417 nan 8.280 nan 0.000 0.455 181 C N 5.146 124.538 119.300 0.155 0.000 2.362 181 C HA 0.485 4.942 4.460 -0.005 0.000 0.309 181 C C -2.406 172.655 174.990 0.119 0.000 1.110 181 C CA -1.523 57.551 59.018 0.093 0.000 1.485 181 C CB -0.204 27.613 27.740 0.127 0.000 1.949 181 C HN 0.625 nan 8.230 nan 0.000 0.419 182 P HA 0.366 nan 4.420 nan 0.000 0.274 182 P C 0.487 177.821 177.300 0.058 0.000 1.256 182 P CA 0.316 63.481 63.100 0.108 0.000 0.795 182 P CB 0.910 32.693 31.700 0.138 0.000 1.038 183 G N 0.281 109.084 108.800 0.004 0.000 2.968 183 G HA2 0.306 4.263 3.960 -0.005 0.000 0.206 183 G HA3 0.306 4.263 3.960 -0.005 0.000 0.206 183 G C -0.555 174.247 174.900 -0.164 0.000 2.051 183 G CA -0.019 45.052 45.100 -0.048 0.000 0.773 183 G HN 0.372 nan 8.290 nan 0.000 0.741 184 I N 2.203 122.600 120.570 -0.289 0.000 2.337 184 I HA 0.395 4.562 4.170 -0.005 0.000 0.285 184 I C -0.451 175.439 176.117 -0.379 0.000 1.041 184 I CA -0.715 60.219 61.300 -0.610 0.000 1.199 184 I CB 0.620 38.121 38.000 -0.831 0.000 1.370 184 I HN -0.135 nan 8.210 nan 0.000 0.470 185 V N 6.518 126.290 119.914 -0.236 0.000 2.483 185 V HA 0.319 4.436 4.120 -0.005 0.000 0.295 185 V C 0.705 176.799 176.094 0.001 0.000 1.035 185 V CA -1.107 61.147 62.300 -0.077 0.000 0.896 185 V CB 1.788 33.613 31.823 0.003 0.000 0.986 185 V HN 0.532 nan 8.190 nan 0.000 0.447 186 K N 3.918 124.325 120.400 0.013 0.000 2.054 186 K HA 0.282 4.599 4.320 -0.005 0.000 0.242 186 K C 0.312 176.957 176.600 0.075 0.000 1.157 186 K CA 0.015 56.341 56.287 0.065 0.000 1.079 186 K CB -0.099 32.424 32.500 0.039 0.000 1.331 186 K HN 0.976 nan 8.250 nan 0.000 0.317 187 T N -1.813 112.808 114.554 0.111 0.000 2.838 187 T HA 0.323 4.670 4.350 -0.005 0.000 0.292 187 T C -2.328 172.420 174.700 0.080 0.000 1.113 187 T CA -1.915 60.235 62.100 0.083 0.000 1.008 187 T CB 1.813 70.728 68.868 0.079 0.000 1.259 187 T HN -0.082 nan 8.240 nan 0.000 0.520 188 P HA -0.025 nan 4.420 nan 0.000 0.220 188 P C 1.777 179.074 177.300 -0.004 0.000 1.148 188 P CA 0.814 63.926 63.100 0.019 0.000 0.803 188 P CB -0.021 31.688 31.700 0.016 0.000 0.782 189 M N -1.764 117.847 119.600 0.017 0.000 2.067 189 M HA -0.177 4.300 4.480 -0.005 0.000 0.260 189 M C 2.071 178.333 176.300 -0.064 0.000 1.069 189 M CA 1.910 57.197 55.300 -0.021 0.000 1.117 189 M CB -0.667 31.938 32.600 0.009 0.000 1.334 189 M HN 0.053 nan 8.290 nan 0.000 0.407 190 W N 1.103 122.338 121.300 -0.109 0.000 2.402 190 W HA -0.124 4.535 4.660 -0.002 0.000 0.286 190 W C 2.018 178.467 176.519 -0.117 0.000 1.221 190 W CA 1.551 58.812 57.345 -0.141 0.000 1.257 190 W CB -0.313 29.075 29.460 -0.120 0.000 1.120 190 W HN 0.432 nan 8.180 nan 0.000 0.551 191 A N 0.761 123.479 122.820 -0.170 0.000 1.908 191 A HA -0.296 4.021 4.320 -0.005 0.000 0.218 191 A C 1.757 179.164 177.584 -0.295 0.000 1.181 191 A CA 2.287 54.209 52.037 -0.193 0.000 0.627 191 A CB -0.939 18.030 19.000 -0.051 0.000 0.818 191 A HN 0.351 nan 8.150 nan 0.000 0.445 192 E N 0.199 120.240 120.200 -0.266 0.000 2.107 192 E HA -0.081 4.267 4.350 -0.005 0.000 0.191 192 E C 1.687 178.071 176.600 -0.361 0.000 0.982 192 E CA 1.160 57.414 56.400 -0.243 0.000 0.809 192 E CB -0.388 29.211 29.700 -0.167 0.000 0.756 192 E HN 0.644 nan 8.360 nan 0.000 0.459 193 I N 0.582 120.808 120.570 -0.574 0.000 2.226 193 I HA -0.234 3.934 4.170 -0.005 0.000 0.245 193 I C 2.108 177.777 176.117 -0.747 0.000 1.100 193 I CA 1.719 62.586 61.300 -0.721 0.000 1.374 193 I CB -0.328 37.014 38.000 -1.097 0.000 1.057 193 I HN 0.205 nan 8.210 nan 0.000 0.413 194 D N 0.776 120.606 120.400 -0.949 0.000 2.117 194 D HA -0.242 4.395 4.640 -0.005 0.000 0.197 194 D C 2.347 178.497 176.300 -0.250 0.000 0.987 194 D CA 1.232 54.894 54.000 -0.563 0.000 0.829 194 D CB -0.012 40.523 40.800 -0.442 0.000 0.961 194 D HN 0.071 nan 8.370 nan 0.000 0.460 195 R N -0.189 120.170 120.500 -0.234 0.000 2.073 195 R HA -0.173 4.164 4.340 -0.005 0.000 0.234 195 R C 2.389 178.632 176.300 -0.094 0.000 1.134 195 R CA 1.658 57.685 56.100 -0.122 0.000 0.952 195 R CB -0.142 30.091 30.300 -0.112 0.000 0.850 195 R HN 0.336 nan 8.270 nan 0.000 0.433 196 Q N -0.361 119.361 119.800 -0.131 0.000 2.061 196 Q HA -0.143 4.194 4.340 -0.005 0.000 0.204 196 Q C 2.188 178.162 176.000 -0.043 0.000 0.984 196 Q CA 1.916 57.666 55.803 -0.088 0.000 0.846 196 Q CB -0.004 28.666 28.738 -0.113 0.000 0.902 196 Q HN 0.216 nan 8.270 nan 0.000 0.421 197 V N 0.332 120.215 119.914 -0.051 0.000 2.358 197 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 197 V C 2.187 178.380 176.094 0.164 0.000 1.047 197 V CA 1.865 64.203 62.300 0.063 0.000 1.035 197 V CB -0.496 31.368 31.823 0.069 0.000 0.658 197 V HN 0.283 nan 8.190 nan 0.000 0.452 198 S N -0.431 115.358 115.700 0.148 0.000 2.348 198 S HA -0.223 4.244 4.470 -0.005 0.000 0.221 198 S C 1.953 176.579 174.600 0.042 0.000 1.033 198 S CA 1.639 59.947 58.200 0.180 0.000 1.010 198 S CB -0.300 62.981 63.200 0.135 0.000 0.891 198 S HN 0.671 nan 8.310 nan 0.000 0.442 199 E N 1.116 121.324 120.200 0.014 0.000 2.085 199 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 199 E C 2.324 178.917 176.600 -0.011 0.000 0.994 199 E CA 1.022 57.416 56.400 -0.009 0.000 0.801 199 E CB -0.252 29.439 29.700 -0.016 0.000 0.743 199 E HN 0.507 nan 8.360 nan 0.000 0.453 200 A N 1.192 124.015 122.820 0.005 0.000 1.933 200 A HA -0.070 4.247 4.320 -0.005 0.000 0.218 200 A C 2.274 179.855 177.584 -0.005 0.000 1.175 200 A CA 1.579 53.621 52.037 0.008 0.000 0.628 200 A CB -0.359 18.658 19.000 0.029 0.000 0.814 200 A HN 0.280 nan 8.150 nan 0.000 0.444 201 A N -1.813 120.996 122.820 -0.019 0.000 2.208 201 A HA 0.405 4.722 4.320 -0.005 0.000 0.209 201 A C 1.804 179.297 177.584 -0.152 0.000 1.161 201 A CA 1.192 53.167 52.037 -0.104 0.000 0.782 201 A CB -0.917 17.937 19.000 -0.243 0.000 0.816 201 A HN 1.887 nan 8.150 nan 0.000 0.477 202 G N -0.565 108.173 108.800 -0.104 0.000 2.176 202 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.252 202 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.252 202 G C 0.089 174.914 174.900 -0.125 0.000 1.024 202 G CA 0.789 45.834 45.100 -0.092 0.000 0.755 202 G HN 0.598 nan 8.290 nan 0.000 0.507 203 K N -0.062 120.232 120.400 -0.176 0.000 2.281 203 K HA 0.545 4.862 4.320 -0.005 0.000 0.242 203 K C -2.463 174.102 176.600 -0.059 0.000 0.971 203 K CA -2.240 53.937 56.287 -0.185 0.000 0.834 203 K CB 1.739 33.961 32.500 -0.462 0.000 1.181 203 K HN -0.052 nan 8.250 nan 0.000 0.435 204 P HA 0.004 nan 4.420 nan 0.000 0.269 204 P C -0.495 176.850 177.300 0.075 0.000 1.217 204 P CA -0.143 62.975 63.100 0.029 0.000 0.783 204 P CB 0.405 32.126 31.700 0.034 0.000 0.898 205 L N 1.101 122.357 121.223 0.056 0.000 2.514 205 L HA 0.158 4.496 4.340 -0.005 0.000 0.280 205 L C 1.771 178.697 176.870 0.094 0.000 1.223 205 L CA 1.235 56.111 54.840 0.061 0.000 0.864 205 L CB -0.719 41.357 42.059 0.029 0.000 1.118 205 L HN 0.847 nan 8.230 nan 0.000 0.494 206 G N 1.403 110.267 108.800 0.108 0.000 2.213 206 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.226 206 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.226 206 G C 0.487 175.490 174.900 0.171 0.000 0.992 206 G CA 0.414 45.592 45.100 0.130 0.000 0.632 206 G HN 0.718 nan 8.290 nan 0.000 0.511 207 Y N 1.769 122.117 120.300 0.079 0.000 2.145 207 Y HA 0.101 4.649 4.550 -0.003 0.000 0.286 207 Y C 2.540 178.537 175.900 0.162 0.000 1.145 207 Y CA 2.851 61.008 58.100 0.096 0.000 1.148 207 Y CB -0.712 37.788 38.460 0.067 0.000 0.981 207 Y HN 0.240 nan 8.280 nan 0.000 0.507 208 G N -0.955 107.818 108.800 -0.045 0.000 2.421 208 G HA2 -0.248 3.710 3.960 -0.005 0.000 0.216 208 G HA3 -0.248 3.710 3.960 -0.005 0.000 0.216 208 G C 1.645 176.735 174.900 0.317 0.000 1.171 208 G CA 1.475 46.582 45.100 0.012 0.000 0.775 208 G HN 0.446 nan 8.290 nan 0.000 0.543 209 T N 1.800 116.568 114.554 0.357 0.000 2.652 209 T HA -0.085 4.262 4.350 -0.005 0.000 0.267 209 T C 2.808 177.644 174.700 0.227 0.000 1.039 209 T CA 1.808 64.195 62.100 0.479 0.000 1.153 209 T CB -0.466 68.650 68.868 0.414 0.000 0.863 209 T HN 0.381 nan 8.240 nan 0.000 0.428 210 A N 1.519 124.417 122.820 0.130 0.000 1.902 210 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 210 A C 2.346 179.944 177.584 0.024 0.000 1.181 210 A CA 1.300 53.375 52.037 0.063 0.000 0.623 210 A CB -0.378 18.658 19.000 0.060 0.000 0.818 210 A HN 0.320 nan 8.150 nan 0.000 0.443 211 E N -0.581 119.598 120.200 -0.035 0.000 2.047 211 E HA -0.137 4.210 4.350 -0.005 0.000 0.191 211 E C 1.741 178.319 176.600 -0.038 0.000 0.987 211 E CA 1.051 57.392 56.400 -0.098 0.000 0.799 211 E CB -0.515 29.010 29.700 -0.292 0.000 0.752 211 E HN 0.660 nan 8.360 nan 0.000 0.449 212 F N 1.138 121.062 119.950 -0.044 0.000 2.186 212 F HA -0.084 4.439 4.527 -0.007 0.000 0.299 212 F C 2.411 178.145 175.800 -0.111 0.000 1.090 212 F CA 1.025 58.995 58.000 -0.051 0.000 1.307 212 F CB -0.690 38.291 39.000 -0.033 0.000 1.019 212 F HN -0.011 nan 8.300 nan 0.000 0.489 213 A N -0.180 122.682 122.820 0.070 0.000 2.070 213 A HA -0.200 4.118 4.320 -0.005 0.000 0.220 213 A C 2.133 179.701 177.584 -0.027 0.000 1.159 213 A CA 1.321 53.346 52.037 -0.019 0.000 0.656 213 A CB -0.684 18.304 19.000 -0.021 0.000 0.800 213 A HN 0.357 nan 8.150 nan 0.000 0.453 214 K N -0.617 119.766 120.400 -0.028 0.000 2.280 214 K HA -0.063 4.254 4.320 -0.005 0.000 0.202 214 K C 1.674 178.240 176.600 -0.058 0.000 1.047 214 K CA 0.876 57.139 56.287 -0.040 0.000 0.942 214 K CB -0.078 32.394 32.500 -0.047 0.000 0.739 214 K HN 0.358 nan 8.250 nan 0.000 0.457 215 R N 0.579 121.035 120.500 -0.073 0.000 2.317 215 R HA 0.166 4.503 4.340 -0.005 0.000 0.208 215 R C 0.229 176.475 176.300 -0.090 0.000 0.914 215 R CA 0.099 56.142 56.100 -0.095 0.000 1.060 215 R CB 0.188 30.418 30.300 -0.117 0.000 1.015 215 R HN 0.140 nan 8.270 nan 0.000 0.498 216 I N 1.422 121.955 120.570 -0.062 0.000 2.347 216 I HA -0.019 4.148 4.170 -0.005 0.000 0.294 216 I C 1.369 177.472 176.117 -0.025 0.000 1.090 216 I CA 0.006 61.277 61.300 -0.048 0.000 1.314 216 I CB 1.476 39.447 38.000 -0.048 0.000 1.423 216 I HN -0.016 nan 8.210 nan 0.000 0.503 217 T N 5.795 120.347 114.554 -0.004 0.000 2.665 217 T HA -0.157 4.191 4.350 -0.005 0.000 0.268 217 T C 1.748 176.470 174.700 0.036 0.000 1.035 217 T CA 1.513 63.638 62.100 0.041 0.000 1.151 217 T CB -0.107 68.851 68.868 0.149 0.000 0.862 217 T HN 0.511 nan 8.240 nan 0.000 0.438 218 L N 0.422 121.663 121.223 0.030 0.000 2.456 218 L HA 0.086 4.423 4.340 -0.005 0.000 0.224 218 L C 2.031 178.903 176.870 0.003 0.000 1.148 218 L CA 0.658 55.508 54.840 0.016 0.000 0.825 218 L CB -0.876 41.189 42.059 0.010 0.000 0.937 218 L HN 0.549 nan 8.230 nan 0.000 0.450 219 G N 1.387 110.185 108.800 -0.003 0.000 2.160 219 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.251 219 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.251 219 G C 0.251 175.144 174.900 -0.011 0.000 1.008 219 G CA 0.606 45.702 45.100 -0.007 0.000 0.724 219 G HN 0.593 nan 8.290 nan 0.000 0.514 220 R N -1.273 119.216 120.500 -0.018 0.000 2.707 220 R HA 0.770 5.107 4.340 -0.005 0.000 0.272 220 R C -0.120 176.156 176.300 -0.039 0.000 1.011 220 R CA -1.313 54.774 56.100 -0.022 0.000 0.893 220 R CB 1.139 31.430 30.300 -0.015 0.000 1.233 220 R HN 0.104 nan 8.270 nan 0.000 0.464 221 L N 1.121 122.317 121.223 -0.046 0.000 2.472 221 L HA 0.241 4.578 4.340 -0.005 0.000 0.260 221 L C 0.625 177.458 176.870 -0.061 0.000 1.209 221 L CA -0.347 54.447 54.840 -0.077 0.000 0.817 221 L CB 1.246 43.261 42.059 -0.073 0.000 1.106 221 L HN 0.722 nan 8.230 nan 0.000 0.479 222 S N 0.329 115.981 115.700 -0.080 0.000 2.585 222 S HA 0.233 4.700 4.470 -0.005 0.000 0.277 222 S C -0.388 174.193 174.600 -0.032 0.000 1.241 222 S CA -0.820 57.350 58.200 -0.050 0.000 1.041 222 S CB 0.716 63.885 63.200 -0.052 0.000 0.987 222 S HN 0.430 nan 8.310 nan 0.000 0.512 223 E N 3.286 123.475 120.200 -0.017 0.000 2.222 223 E HA 0.291 4.638 4.350 -0.005 0.000 0.272 223 E C -1.845 174.753 176.600 -0.004 0.000 0.982 223 E CA -2.271 54.124 56.400 -0.007 0.000 0.842 223 E CB 1.016 30.713 29.700 -0.006 0.000 1.144 223 E HN 0.342 nan 8.360 nan 0.000 0.397 224 P HA -0.150 nan 4.420 nan 0.000 0.218 224 P C 0.584 177.877 177.300 -0.013 0.000 1.148 224 P CA 1.260 64.362 63.100 0.004 0.000 0.822 224 P CB 0.408 32.114 31.700 0.009 0.000 0.784 225 E N -0.835 119.357 120.200 -0.013 0.000 2.204 225 E HA -0.148 4.199 4.350 -0.005 0.000 0.194 225 E C 1.616 178.201 176.600 -0.025 0.000 0.989 225 E CA 0.901 57.288 56.400 -0.021 0.000 0.824 225 E CB -0.776 28.916 29.700 -0.013 0.000 0.756 225 E HN 0.317 nan 8.360 nan 0.000 0.477 226 D N -0.242 120.147 120.400 -0.019 0.000 2.117 226 D HA -0.111 4.526 4.640 -0.005 0.000 0.198 226 D C 1.934 178.219 176.300 -0.025 0.000 0.982 226 D CA 0.935 54.924 54.000 -0.018 0.000 0.828 226 D CB -0.093 40.699 40.800 -0.012 0.000 0.967 226 D HN 0.078 nan 8.370 nan 0.000 0.464 227 V N 1.697 121.595 119.914 -0.027 0.000 2.358 227 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 227 V C 2.604 178.613 176.094 -0.142 0.000 1.047 227 V CA 1.675 63.944 62.300 -0.052 0.000 1.035 227 V CB -0.819 30.996 31.823 -0.014 0.000 0.658 227 V HN 0.157 nan 8.190 nan 0.000 0.452 228 A N 0.107 122.854 122.820 -0.121 0.000 1.978 228 A HA -0.131 4.186 4.320 -0.005 0.000 0.220 228 A C 2.403 179.927 177.584 -0.100 0.000 1.170 228 A CA 2.048 54.002 52.037 -0.139 0.000 0.636 228 A CB -0.681 18.267 19.000 -0.088 0.000 0.810 228 A HN 0.579 nan 8.150 nan 0.000 0.448 229 A N -1.280 121.504 122.820 -0.059 0.000 1.933 229 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 229 A C 2.380 179.959 177.584 -0.008 0.000 1.175 229 A CA 1.625 53.647 52.037 -0.025 0.000 0.628 229 A CB -1.285 17.704 19.000 -0.017 0.000 0.814 229 A HN 0.768 nan 8.150 nan 0.000 0.444 230 C N -1.043 118.242 119.300 -0.025 0.000 2.466 230 C HA -0.002 4.455 4.460 -0.005 0.000 0.278 230 C C 2.652 177.652 174.990 0.018 0.000 1.288 230 C CA 1.205 60.235 59.018 0.020 0.000 1.722 230 C CB -1.260 26.492 27.740 0.021 0.000 2.017 230 C HN 0.400 nan 8.230 nan 0.000 0.488 231 V N 0.739 120.571 119.914 -0.137 0.000 2.490 231 V HA -0.161 3.957 4.120 -0.005 0.000 0.250 231 V C 2.779 178.811 176.094 -0.103 0.000 1.061 231 V CA 2.288 64.466 62.300 -0.203 0.000 1.064 231 V CB -1.020 30.542 31.823 -0.435 0.000 0.670 231 V HN 0.726 nan 8.190 nan 0.000 0.461 232 S N -0.768 114.900 115.700 -0.053 0.000 2.370 232 S HA -0.273 4.194 4.470 -0.005 0.000 0.226 232 S C 2.014 176.646 174.600 0.054 0.000 1.033 232 S CA 1.997 60.196 58.200 -0.002 0.000 1.011 232 S CB -0.428 62.789 63.200 0.029 0.000 0.852 232 S HN 0.713 nan 8.310 nan 0.000 0.457 233 Y N 1.870 122.158 120.300 -0.020 0.000 2.181 233 Y HA 0.047 4.593 4.550 -0.007 0.000 0.288 233 Y C 1.824 177.728 175.900 0.007 0.000 1.146 233 Y CA 1.574 59.674 58.100 0.001 0.000 1.164 233 Y CB -0.474 37.985 38.460 -0.002 0.000 0.982 233 Y HN 0.261 nan 8.280 nan 0.000 0.515 234 L N -0.259 120.881 121.223 -0.138 0.000 2.362 234 L HA -0.099 4.238 4.340 -0.005 0.000 0.219 234 L C 2.388 179.158 176.870 -0.166 0.000 1.134 234 L CA 0.951 55.675 54.840 -0.193 0.000 0.807 234 L CB -0.631 41.417 42.059 -0.018 0.000 0.927 234 L HN 0.363 nan 8.230 nan 0.000 0.447 235 A N -0.839 121.903 122.820 -0.129 0.000 2.220 235 A HA 0.099 4.416 4.320 -0.005 0.000 0.211 235 A C 1.298 178.915 177.584 0.053 0.000 1.176 235 A CA 0.315 52.297 52.037 -0.091 0.000 0.834 235 A CB -0.031 18.822 19.000 -0.246 0.000 0.868 235 A HN 0.380 nan 8.150 nan 0.000 0.488 236 S N -0.340 115.347 115.700 -0.022 0.000 2.672 236 S HA 0.415 4.882 4.470 -0.005 0.000 0.276 236 S C -1.567 172.983 174.600 -0.083 0.000 1.207 236 S CA -0.954 57.248 58.200 0.003 0.000 1.002 236 S CB 1.197 64.403 63.200 0.009 0.000 0.998 236 S HN 0.110 nan 8.310 nan 0.000 0.542 237 P HA -0.020 nan 4.420 nan 0.000 0.226 237 P C 0.244 177.505 177.300 -0.063 0.000 1.153 237 P CA 0.826 63.889 63.100 -0.062 0.000 0.777 237 P CB -0.107 31.564 31.700 -0.048 0.000 0.794 238 D N 0.191 120.553 120.400 -0.063 0.000 2.350 238 D HA -0.068 4.569 4.640 -0.005 0.000 0.216 238 D C 1.575 177.819 176.300 -0.093 0.000 0.968 238 D CA 1.159 55.167 54.000 0.014 0.000 0.894 238 D CB -0.219 40.695 40.800 0.189 0.000 0.909 238 D HN 0.328 nan 8.370 nan 0.000 0.520 239 S N -0.722 114.751 115.700 -0.378 0.000 2.568 239 S HA 0.068 4.535 4.470 -0.005 0.000 0.232 239 S C 1.056 175.576 174.600 -0.133 0.000 0.975 239 S CA -0.500 57.444 58.200 -0.428 0.000 0.949 239 S CB 0.552 63.272 63.200 -0.799 0.000 0.829 239 S HN -0.171 nan 8.310 nan 0.000 0.479 240 D N 1.457 121.825 120.400 -0.055 0.000 2.182 240 D HA -0.112 4.526 4.640 -0.005 0.000 0.201 240 D C 0.758 177.113 176.300 0.092 0.000 0.986 240 D CA 1.172 55.176 54.000 0.006 0.000 0.847 240 D CB -0.249 40.563 40.800 0.021 0.000 0.942 240 D HN 0.593 nan 8.370 nan 0.000 0.467 241 Y N 0.051 120.340 120.300 -0.019 0.000 2.532 241 Y HA 0.308 4.854 4.550 -0.008 0.000 0.283 241 Y C 0.145 176.055 175.900 0.016 0.000 1.181 241 Y CA -0.281 57.821 58.100 0.002 0.000 1.256 241 Y CB -0.024 38.444 38.460 0.013 0.000 1.112 241 Y HN -0.177 nan 8.280 nan 0.000 0.521 242 M N 0.828 120.422 119.600 -0.011 0.000 2.227 242 M HA 0.437 4.914 4.480 -0.005 0.000 0.335 242 M C -1.190 175.074 176.300 -0.061 0.000 1.053 242 M CA -0.113 55.168 55.300 -0.033 0.000 0.973 242 M CB 1.432 34.069 32.600 0.061 0.000 1.623 242 M HN 0.067 nan 8.290 nan 0.000 0.434 243 T N 2.339 116.847 114.554 -0.076 0.000 2.932 243 T HA 0.601 4.948 4.350 -0.005 0.000 0.318 243 T C 0.249 174.926 174.700 -0.039 0.000 1.265 243 T CA 0.624 62.691 62.100 -0.054 0.000 1.036 243 T CB 1.427 70.252 68.868 -0.071 0.000 1.209 243 T HN 1.111 nan 8.240 nan 0.000 0.484 244 G N 2.595 111.382 108.800 -0.021 0.000 2.148 244 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.254 244 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.254 244 G C -0.129 174.767 174.900 -0.007 0.000 0.981 244 G CA 0.250 45.339 45.100 -0.018 0.000 0.670 244 G HN 0.733 nan 8.290 nan 0.000 0.528 245 Q N 0.135 119.941 119.800 0.009 0.000 2.245 245 Q HA 0.674 5.012 4.340 -0.005 0.000 0.256 245 Q C -0.388 175.641 176.000 0.048 0.000 0.942 245 Q CA -0.351 55.472 55.803 0.034 0.000 0.896 245 Q CB 1.857 30.625 28.738 0.050 0.000 1.272 245 Q HN 0.178 nan 8.270 nan 0.000 0.442 246 S N 2.271 118.017 115.700 0.076 0.000 2.532 246 S HA 0.392 4.859 4.470 -0.005 0.000 0.256 246 S C 0.155 174.850 174.600 0.158 0.000 1.298 246 S CA -0.575 57.682 58.200 0.095 0.000 1.166 246 S CB 0.180 63.399 63.200 0.033 0.000 1.022 246 S HN 0.353 nan 8.310 nan 0.000 0.480 247 L N 3.003 124.301 121.223 0.125 0.000 2.453 247 L HA 0.267 4.604 4.340 -0.005 0.000 0.272 247 L C -0.150 176.770 176.870 0.084 0.000 1.182 247 L CA -0.189 54.709 54.840 0.096 0.000 0.858 247 L CB 0.171 42.298 42.059 0.114 0.000 1.120 247 L HN 0.417 nan 8.230 nan 0.000 0.474 248 L N 4.992 126.224 121.223 0.016 0.000 2.268 248 L HA 0.253 4.590 4.340 -0.005 0.000 0.289 248 L C 0.019 176.908 176.870 0.031 0.000 1.064 248 L CA -0.043 54.800 54.840 0.005 0.000 0.824 248 L CB 1.113 43.133 42.059 -0.066 0.000 1.202 248 L HN 0.494 nan 8.230 nan 0.000 0.433 249 I N 3.280 123.884 120.570 0.056 0.000 2.886 249 I HA 0.196 4.364 4.170 -0.005 0.000 0.311 249 I C 0.263 176.404 176.117 0.040 0.000 1.287 249 I CA -0.067 61.260 61.300 0.045 0.000 0.995 249 I CB 0.048 38.084 38.000 0.059 0.000 1.962 249 I HN 0.526 nan 8.210 nan 0.000 0.586 250 D N 1.615 122.033 120.400 0.030 0.000 2.479 250 D HA 0.275 4.912 4.640 -0.005 0.000 0.218 250 D C 1.302 177.605 176.300 0.004 0.000 1.177 250 D CA 0.251 54.259 54.000 0.013 0.000 0.830 250 D CB 0.067 40.875 40.800 0.013 0.000 1.014 250 D HN 0.449 nan 8.370 nan 0.000 0.503 251 G N 0.242 109.052 108.800 0.017 0.000 2.155 251 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.257 251 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.257 251 G C 1.031 175.966 174.900 0.059 0.000 0.983 251 G CA 0.304 45.416 45.100 0.020 0.000 0.676 251 G HN 1.421 nan 8.290 nan 0.000 0.528 252 G N -1.471 107.391 108.800 0.103 0.000 2.325 252 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.248 252 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.248 252 G C 0.828 175.714 174.900 -0.024 0.000 1.108 252 G CA 0.968 46.206 45.100 0.230 0.000 0.881 252 G HN 0.821 nan 8.290 nan 0.000 0.494 253 M N -1.284 118.271 119.600 -0.076 0.000 2.325 253 M HA 0.204 4.681 4.480 -0.005 0.000 0.265 253 M C 0.895 177.035 176.300 -0.266 0.000 1.094 253 M CA 1.213 56.419 55.300 -0.157 0.000 1.161 253 M CB 0.468 33.025 32.600 -0.072 0.000 1.358 253 M HN 0.131 nan 8.290 nan 0.000 0.446 254 V N 0.294 120.098 119.914 -0.184 0.000 2.680 254 V HA 0.402 4.519 4.120 -0.005 0.000 0.309 254 V C -1.060 175.024 176.094 -0.018 0.000 1.052 254 V CA -0.736 61.456 62.300 -0.179 0.000 0.908 254 V CB 2.150 33.913 31.823 -0.099 0.000 1.001 254 V HN 0.115 nan 8.190 nan 0.000 0.431 255 F N 3.300 123.199 119.950 -0.085 0.000 2.444 255 F HA 0.564 5.089 4.527 -0.004 0.000 0.342 255 F C 0.440 176.180 175.800 -0.101 0.000 1.121 255 F CA -0.682 57.266 58.000 -0.087 0.000 0.997 255 F CB 1.886 40.854 39.000 -0.054 0.000 1.130 255 F HN 0.488 nan 8.300 nan 0.000 0.454 256 N N 0.000 118.740 118.700 0.067 0.000 1.763 256 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 256 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 256 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 256 N HN 0.000 nan 8.380 nan 0.000 0.667