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 1e58_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVTKLVLVRX GESQWNKENR FTGWYDVDLS EKGVSEAKAA GKLLKEEGYS DATA SEQUENCE FDFAYTSVLK RAIHTLWNVL DELDQAWLPV EKSWKLNERH YGALQGLNKA DATA SEQUENCE ETAEKYGDEQ VKQWRRGFAV TPPELTKDDE RYPGHDPRYA KLSEKELPLT DATA SEQUENCE ESLALTIDRV IPYWNETILP RMKSGERVII AAHGNSLRAL VKYLDNMSEE DATA SEQUENCE EILELNIPTG VPLVYEFDEN FKPLKRYYLG NADEIAAKAA AVANQGK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 V N 1.504 121.414 119.914 -0.007 0.000 2.614 2 V HA 0.463 4.585 4.120 0.004 0.000 0.291 2 V C 0.582 176.697 176.094 0.036 0.000 1.049 2 V CA 0.282 62.586 62.300 0.006 0.000 1.038 2 V CB 1.401 33.250 31.823 0.042 0.000 0.980 2 V HN 0.887 nan 8.190 nan 0.000 0.481 3 T N 5.992 120.578 114.554 0.053 0.000 2.794 3 T HA 0.390 4.742 4.350 0.004 0.000 0.280 3 T C -0.207 174.668 174.700 0.293 0.000 0.987 3 T CA -0.676 61.509 62.100 0.142 0.000 0.993 3 T CB 0.784 69.717 68.868 0.108 0.000 0.939 3 T HN 0.552 nan 8.240 nan 0.000 0.449 4 K N 2.288 122.866 120.400 0.297 0.000 2.138 4 K HA 0.602 4.924 4.320 0.004 0.000 0.263 4 K C -0.999 175.857 176.600 0.427 0.000 0.965 4 K CA -0.940 55.570 56.287 0.372 0.000 0.868 4 K CB 1.881 34.595 32.500 0.357 0.000 1.083 4 K HN 0.271 nan 8.250 nan 0.000 0.443 5 L N 2.458 123.970 121.223 0.482 0.000 2.365 5 L HA 0.427 4.769 4.340 0.004 0.000 0.273 5 L C -1.359 175.726 176.870 0.359 0.000 1.000 5 L CA -0.678 54.430 54.840 0.447 0.000 0.819 5 L CB 2.014 44.394 42.059 0.534 0.000 1.284 5 L HN 0.324 nan 8.230 nan 0.000 0.418 6 V N 6.029 126.122 119.914 0.299 0.000 2.448 6 V HA 0.500 4.622 4.120 0.004 0.000 0.295 6 V C -0.164 175.981 176.094 0.085 0.000 1.025 6 V CA -0.548 61.854 62.300 0.170 0.000 0.859 6 V CB 1.545 33.485 31.823 0.194 0.000 0.988 6 V HN 0.629 nan 8.190 nan 0.000 0.431 7 L N 5.260 126.532 121.223 0.082 0.000 2.325 7 L HA 0.830 5.172 4.340 0.004 0.000 0.278 7 L C -0.904 175.986 176.870 0.033 0.000 1.023 7 L CA -0.856 54.018 54.840 0.056 0.000 0.811 7 L CB 2.005 44.115 42.059 0.086 0.000 1.249 7 L HN 0.368 nan 8.230 nan 0.000 0.431 8 V N 2.232 122.145 119.914 -0.001 0.000 2.655 8 V HA 0.397 4.519 4.120 0.004 0.000 0.301 8 V C -0.012 176.061 176.094 -0.035 0.000 1.082 8 V CA -0.750 61.545 62.300 -0.008 0.000 0.899 8 V CB 1.790 33.592 31.823 -0.034 0.000 1.014 8 V HN 0.774 nan 8.190 nan 0.000 0.429 12 E N 0.295 120.506 120.200 0.017 0.000 2.765 12 E HA 0.224 4.576 4.350 0.004 0.000 0.256 12 E C 0.979 177.607 176.600 0.046 0.000 0.935 12 E CA 0.638 57.059 56.400 0.036 0.000 0.954 12 E CB 0.329 30.049 29.700 0.035 0.000 0.908 12 E HN 0.646 nan 8.360 nan 0.000 0.500 13 S N 3.151 118.893 115.700 0.069 0.000 2.672 13 S HA 0.052 4.524 4.470 0.004 0.000 0.276 13 S C 0.877 175.544 174.600 0.112 0.000 1.207 13 S CA -0.652 57.594 58.200 0.077 0.000 1.002 13 S CB 1.794 65.048 63.200 0.089 0.000 0.998 13 S HN 0.649 nan 8.310 nan 0.000 0.542 14 Q N 0.206 120.073 119.800 0.112 0.000 2.124 14 Q HA -0.009 4.333 4.340 0.004 0.000 0.202 14 Q C 1.080 177.287 176.000 0.344 0.000 0.977 14 Q CA 2.051 57.963 55.803 0.181 0.000 0.850 14 Q CB -0.331 28.505 28.738 0.163 0.000 0.901 14 Q HN 0.897 nan 8.270 nan 0.000 0.429 15 W N 0.168 121.501 121.300 0.054 0.000 2.658 15 W HA 0.167 4.829 4.660 0.002 0.000 0.263 15 W C 1.515 178.038 176.519 0.006 0.000 1.274 15 W CA 0.411 57.771 57.345 0.026 0.000 1.343 15 W CB -0.863 28.624 29.460 0.045 0.000 1.106 15 W HN 0.352 nan 8.180 nan 0.000 0.615 16 N N 0.618 119.458 118.700 0.233 0.000 2.043 16 N HA -0.221 4.521 4.740 0.004 0.000 0.193 16 N C 1.825 177.382 175.510 0.079 0.000 1.037 16 N CA 1.710 54.837 53.050 0.129 0.000 0.851 16 N CB -0.391 38.163 38.487 0.112 0.000 1.027 16 N HN 0.072 nan 8.380 nan 0.000 0.422 17 K N 1.522 121.976 120.400 0.090 0.000 2.032 17 K HA -0.161 4.161 4.320 0.004 0.000 0.209 17 K C 1.143 177.761 176.600 0.030 0.000 1.048 17 K CA 1.402 57.724 56.287 0.057 0.000 0.927 17 K CB 0.075 32.615 32.500 0.068 0.000 0.712 17 K HN 0.255 nan 8.250 nan 0.000 0.441 18 E N 0.277 120.501 120.200 0.040 0.000 2.502 18 E HA -0.061 4.291 4.350 0.004 0.000 0.194 18 E C -0.259 176.269 176.600 -0.121 0.000 1.062 18 E CA -0.082 56.296 56.400 -0.038 0.000 0.867 18 E CB -0.020 29.651 29.700 -0.049 0.000 0.888 18 E HN 0.344 nan 8.360 nan 0.000 0.510 19 N N 1.599 120.237 118.700 -0.104 0.000 2.746 19 N HA -0.184 4.558 4.740 0.004 0.000 0.250 19 N C -1.404 173.909 175.510 -0.328 0.000 1.055 19 N CA 0.576 53.518 53.050 -0.179 0.000 0.699 19 N CB -0.848 37.545 38.487 -0.157 0.000 0.919 19 N HN 0.128 nan 8.380 nan 0.000 0.548 20 R N 0.283 120.584 120.500 -0.332 0.000 2.599 20 R HA 0.404 4.746 4.340 0.004 0.000 0.295 20 R C -0.279 175.837 176.300 -0.306 0.000 0.963 20 R CA -0.801 55.003 56.100 -0.493 0.000 0.883 20 R CB 0.708 30.499 30.300 -0.848 0.000 1.171 20 R HN 0.028 nan 8.270 nan 0.000 0.450 21 F N 0.994 120.777 119.950 -0.280 0.000 2.578 21 F HA 0.028 4.557 4.527 0.003 0.000 0.376 21 F C 1.505 177.284 175.800 -0.036 0.000 1.085 21 F CA 0.466 58.224 58.000 -0.403 0.000 1.260 21 F CB 0.552 39.001 39.000 -0.918 0.000 1.095 21 F HN 0.546 nan 8.300 nan 0.000 0.573 22 T N 0.733 115.523 114.554 0.393 0.000 3.151 22 T HA 0.383 4.735 4.350 0.004 0.000 0.239 22 T C 1.517 176.481 174.700 0.441 0.000 0.979 22 T CA 0.450 62.879 62.100 0.548 0.000 1.194 22 T CB -0.489 68.667 68.868 0.480 0.000 0.982 22 T HN 0.945 nan 8.240 nan 0.000 0.428 23 G N 1.167 110.247 108.800 0.466 0.000 2.591 23 G HA2 -0.277 3.685 3.960 0.004 0.000 0.298 23 G HA3 -0.277 3.685 3.960 0.004 0.000 0.298 23 G C 0.386 175.462 174.900 0.293 0.000 1.195 23 G CA 0.552 45.842 45.100 0.316 0.000 0.989 23 G HN 0.433 nan 8.290 nan 0.000 0.551 24 W N 0.807 122.032 121.300 -0.125 0.000 3.180 24 W HA 0.436 5.098 4.660 0.003 0.000 0.254 24 W C 1.082 177.600 176.519 -0.002 0.000 1.318 24 W CA -0.276 57.035 57.345 -0.057 0.000 1.608 24 W CB -0.994 28.472 29.460 0.009 0.000 1.124 24 W HN 0.448 nan 8.180 nan 0.000 0.694 25 Y N 2.215 122.593 120.300 0.129 0.000 2.717 25 Y HA -0.058 4.494 4.550 0.003 0.000 0.330 25 Y C 0.795 176.626 175.900 -0.114 0.000 1.217 25 Y CA 0.431 58.538 58.100 0.012 0.000 1.506 25 Y CB 0.439 38.887 38.460 -0.020 0.000 1.268 25 Y HN -0.214 nan 8.280 nan 0.000 0.561 26 D N 5.952 125.791 120.400 -0.935 0.000 2.896 26 D HA 0.083 4.725 4.640 0.004 0.000 0.240 26 D C -0.772 175.115 176.300 -0.687 0.000 1.193 26 D CA 0.040 53.670 54.000 -0.616 0.000 0.983 26 D CB -0.424 40.110 40.800 -0.443 0.000 1.074 26 D HN 0.370 nan 8.370 nan 0.000 0.496 27 V N 1.340 120.909 119.914 -0.575 0.000 2.775 27 V HA 0.128 4.250 4.120 0.004 0.000 0.299 27 V C 0.483 176.436 176.094 -0.234 0.000 1.062 27 V CA -0.314 61.735 62.300 -0.419 0.000 1.063 27 V CB 1.549 33.056 31.823 -0.527 0.000 0.994 27 V HN 0.293 nan 8.190 nan 0.000 0.483 28 D N 2.715 123.026 120.400 -0.148 0.000 2.423 28 D HA 0.315 4.957 4.640 0.004 0.000 0.255 28 D C 0.014 176.309 176.300 -0.007 0.000 1.174 28 D CA -0.241 53.730 54.000 -0.049 0.000 1.008 28 D CB 1.032 41.847 40.800 0.026 0.000 1.101 28 D HN 0.491 nan 8.370 nan 0.000 0.516 29 L N 1.127 122.372 121.223 0.036 0.000 2.543 29 L HA -0.025 4.317 4.340 0.004 0.000 0.285 29 L C 1.229 178.125 176.870 0.043 0.000 1.236 29 L CA 0.046 54.910 54.840 0.040 0.000 0.871 29 L CB 0.176 42.264 42.059 0.049 0.000 1.121 29 L HN 0.387 nan 8.230 nan 0.000 0.501 30 S N 1.118 116.846 115.700 0.047 0.000 2.634 30 S HA 0.039 4.511 4.470 0.004 0.000 0.261 30 S C 0.939 175.560 174.600 0.036 0.000 1.271 30 S CA -0.355 57.875 58.200 0.049 0.000 0.985 30 S CB 1.169 64.403 63.200 0.056 0.000 0.968 30 S HN 0.747 nan 8.310 nan 0.000 0.568 31 E N 0.804 121.024 120.200 0.033 0.000 2.070 31 E HA -0.254 4.098 4.350 0.004 0.000 0.197 31 E C 2.005 178.618 176.600 0.022 0.000 1.004 31 E CA 1.596 58.011 56.400 0.025 0.000 0.805 31 E CB -0.202 29.512 29.700 0.023 0.000 0.744 31 E HN 0.751 nan 8.360 nan 0.000 0.451 32 K N -0.483 119.932 120.400 0.024 0.000 2.097 32 K HA -0.114 4.208 4.320 0.004 0.000 0.206 32 K C 2.084 178.695 176.600 0.019 0.000 1.049 32 K CA 1.392 57.691 56.287 0.020 0.000 0.933 32 K CB -0.324 32.188 32.500 0.021 0.000 0.717 32 K HN 0.233 nan 8.250 nan 0.000 0.442 33 G N 0.489 109.303 108.800 0.023 0.000 2.408 33 G HA2 -0.178 3.784 3.960 0.004 0.000 0.217 33 G HA3 -0.178 3.784 3.960 0.004 0.000 0.217 33 G C 1.455 176.365 174.900 0.017 0.000 1.150 33 G CA 0.775 45.886 45.100 0.019 0.000 0.776 33 G HN 0.189 nan 8.290 nan 0.000 0.542 34 V N 1.273 121.199 119.914 0.019 0.000 2.295 34 V HA -0.210 3.912 4.120 0.004 0.000 0.246 34 V C 3.110 179.213 176.094 0.015 0.000 1.049 34 V CA 2.258 64.568 62.300 0.016 0.000 1.024 34 V CB -0.734 31.096 31.823 0.011 0.000 0.648 34 V HN 0.369 nan 8.190 nan 0.000 0.447 35 S N -0.329 115.380 115.700 0.015 0.000 2.359 35 S HA -0.263 4.209 4.470 0.004 0.000 0.224 35 S C 1.907 176.515 174.600 0.013 0.000 1.035 35 S CA 1.894 60.102 58.200 0.014 0.000 1.018 35 S CB -0.360 62.848 63.200 0.013 0.000 0.876 35 S HN 0.722 nan 8.310 nan 0.000 0.448 36 E N 1.292 121.498 120.200 0.010 0.000 2.077 36 E HA -0.109 4.243 4.350 0.004 0.000 0.193 36 E C 2.418 179.022 176.600 0.007 0.000 0.989 36 E CA 1.023 57.427 56.400 0.006 0.000 0.800 36 E CB -0.292 29.409 29.700 0.001 0.000 0.746 36 E HN 0.525 nan 8.360 nan 0.000 0.452 37 A N 1.895 124.720 122.820 0.009 0.000 1.877 37 A HA -0.224 4.098 4.320 0.004 0.000 0.216 37 A C 1.996 179.592 177.584 0.021 0.000 1.186 37 A CA 1.514 53.557 52.037 0.010 0.000 0.620 37 A CB -0.306 18.702 19.000 0.013 0.000 0.822 37 A HN 0.046 nan 8.150 nan 0.000 0.443 38 K N -0.341 120.073 120.400 0.024 0.000 2.057 38 K HA -0.059 4.263 4.320 0.004 0.000 0.207 38 K C 2.302 178.920 176.600 0.030 0.000 1.049 38 K CA 1.099 57.404 56.287 0.029 0.000 0.931 38 K CB -0.331 32.184 32.500 0.025 0.000 0.714 38 K HN 0.442 nan 8.250 nan 0.000 0.440 39 A N 1.595 124.429 122.820 0.024 0.000 1.933 39 A HA -0.121 4.201 4.320 0.004 0.000 0.218 39 A C 2.379 179.981 177.584 0.030 0.000 1.175 39 A CA 1.818 53.870 52.037 0.025 0.000 0.628 39 A CB -0.643 18.368 19.000 0.018 0.000 0.814 39 A HN 0.335 nan 8.150 nan 0.000 0.444 40 A N -0.457 122.379 122.820 0.026 0.000 1.902 40 A HA 0.115 4.437 4.320 0.004 0.000 0.217 40 A C 2.407 180.020 177.584 0.049 0.000 1.181 40 A CA 1.947 54.002 52.037 0.029 0.000 0.623 40 A CB -1.359 17.650 19.000 0.015 0.000 0.818 40 A HN 0.713 nan 8.150 nan 0.000 0.443 41 G N -0.440 108.392 108.800 0.053 0.000 2.402 41 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 41 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 41 G C 1.682 176.630 174.900 0.079 0.000 1.162 41 G CA 1.060 46.205 45.100 0.075 0.000 0.777 41 G HN 0.562 nan 8.290 nan 0.000 0.539 42 K N -0.537 119.900 120.400 0.062 0.000 2.057 42 K HA -0.011 4.311 4.320 0.004 0.000 0.207 42 K C 2.361 179.004 176.600 0.071 0.000 1.049 42 K CA 0.954 57.277 56.287 0.060 0.000 0.931 42 K CB -0.269 32.259 32.500 0.046 0.000 0.714 42 K HN 0.265 nan 8.250 nan 0.000 0.440 43 L N 1.421 122.686 121.223 0.069 0.000 2.056 43 L HA -0.123 4.219 4.340 0.004 0.000 0.207 43 L C 1.869 178.806 176.870 0.110 0.000 1.078 43 L CA 1.455 56.341 54.840 0.078 0.000 0.749 43 L CB -0.343 41.754 42.059 0.062 0.000 0.901 43 L HN 0.118 nan 8.230 nan 0.000 0.433 44 L N -0.374 120.918 121.223 0.114 0.000 2.042 44 L HA -0.262 4.080 4.340 0.004 0.000 0.210 44 L C 2.681 179.678 176.870 0.212 0.000 1.076 44 L CA 1.848 56.789 54.840 0.168 0.000 0.749 44 L CB -0.636 41.536 42.059 0.187 0.000 0.893 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 K N 0.499 120.986 120.400 0.146 0.000 2.002 45 K HA -0.234 4.089 4.320 0.004 0.000 0.209 45 K C 1.931 178.593 176.600 0.103 0.000 1.048 45 K CA 1.790 58.144 56.287 0.112 0.000 0.930 45 K CB -0.054 32.497 32.500 0.085 0.000 0.714 45 K HN 0.305 nan 8.250 nan 0.000 0.438 46 E N 0.219 120.478 120.200 0.099 0.000 2.160 46 E HA -0.163 4.189 4.350 0.004 0.000 0.195 46 E C 1.487 178.148 176.600 0.102 0.000 0.991 46 E CA 1.049 57.500 56.400 0.085 0.000 0.810 46 E CB 0.129 29.873 29.700 0.075 0.000 0.742 46 E HN 0.341 nan 8.360 nan 0.000 0.466 47 E N -0.683 119.617 120.200 0.165 0.000 2.489 47 E HA 0.025 4.377 4.350 0.004 0.000 0.193 47 E C 0.848 177.539 176.600 0.153 0.000 1.057 47 E CA 0.534 57.066 56.400 0.220 0.000 0.866 47 E CB 0.883 30.803 29.700 0.367 0.000 0.916 47 E HN 0.381 nan 8.360 nan 0.000 0.500 48 G N 1.286 110.135 108.800 0.082 0.000 2.132 48 G HA2 -0.279 3.683 3.960 0.004 0.000 0.234 48 G HA3 -0.279 3.683 3.960 0.004 0.000 0.234 48 G C -0.289 174.502 174.900 -0.182 0.000 0.989 48 G CA -0.178 44.883 45.100 -0.063 0.000 0.676 48 G HN 0.215 nan 8.290 nan 0.000 0.522 49 Y N 1.660 121.916 120.300 -0.073 0.000 2.313 49 Y HA 0.556 5.108 4.550 0.004 0.000 0.332 49 Y C 0.972 176.646 175.900 -0.378 0.000 1.071 49 Y CA 0.203 58.167 58.100 -0.227 0.000 1.169 49 Y CB 1.670 40.034 38.460 -0.159 0.000 1.192 49 Y HN 0.495 nan 8.280 nan 0.000 0.487 50 S N 2.073 117.500 115.700 -0.455 0.000 2.661 50 S HA 0.842 5.314 4.470 0.004 0.000 0.285 50 S C -1.379 172.728 174.600 -0.821 0.000 1.138 50 S CA -0.860 57.034 58.200 -0.510 0.000 0.855 50 S CB 1.722 64.841 63.200 -0.136 0.000 1.136 50 S HN 0.316 nan 8.310 nan 0.000 0.484 51 F N 0.080 120.066 119.950 0.061 0.000 2.631 51 F HA 0.547 5.076 4.527 0.004 0.000 0.328 51 F C 0.684 176.515 175.800 0.051 0.000 1.067 51 F CA -0.989 57.049 58.000 0.063 0.000 0.969 51 F CB 1.633 40.651 39.000 0.029 0.000 1.332 51 F HN 0.587 nan 8.300 nan 0.000 0.490 52 D N -0.172 120.411 120.400 0.304 0.000 2.454 52 D HA 0.126 4.768 4.640 0.004 0.000 0.219 52 D C -0.729 175.734 176.300 0.271 0.000 1.081 52 D CA 0.890 55.043 54.000 0.254 0.000 0.867 52 D CB 1.233 42.177 40.800 0.240 0.000 1.054 52 D HN 0.212 nan 8.370 nan 0.000 0.500 53 F N 0.567 120.559 119.950 0.070 0.000 2.650 53 F HA 0.496 5.025 4.527 0.004 0.000 0.310 53 F C -1.781 173.947 175.800 -0.120 0.000 1.112 53 F CA -0.956 57.011 58.000 -0.056 0.000 0.986 53 F CB 1.608 40.559 39.000 -0.083 0.000 1.285 53 F HN -0.200 nan 8.300 nan 0.000 0.440 54 A N 3.793 126.332 122.820 -0.469 0.000 2.365 54 A HA 0.786 5.108 4.320 0.004 0.000 0.318 54 A C -2.256 175.106 177.584 -0.371 0.000 1.091 54 A CA -0.416 51.446 52.037 -0.291 0.000 0.763 54 A CB 0.828 19.657 19.000 -0.286 0.000 1.248 54 A HN 0.669 nan 8.150 nan 0.000 0.442 55 Y N 0.280 120.624 120.300 0.073 0.000 2.409 55 Y HA 0.740 5.292 4.550 0.003 0.000 0.339 55 Y C 0.892 176.809 175.900 0.028 0.000 1.033 55 Y CA 0.014 58.184 58.100 0.116 0.000 1.094 55 Y CB 2.586 41.157 38.460 0.184 0.000 1.210 55 Y HN 0.785 nan 8.280 nan 0.000 0.456 56 T N 0.152 114.805 114.554 0.165 0.000 2.731 56 T HA 0.494 4.846 4.350 0.004 0.000 0.300 56 T C -0.383 174.344 174.700 0.045 0.000 1.283 56 T CA -0.485 61.643 62.100 0.046 0.000 1.005 56 T CB 0.695 69.520 68.868 -0.071 0.000 1.420 56 T HN 0.718 nan 8.240 nan 0.000 0.503 57 S N -0.006 115.692 115.700 -0.003 0.000 2.607 57 S HA 0.387 4.859 4.470 0.004 0.000 0.272 57 S C 1.279 175.837 174.600 -0.070 0.000 1.166 57 S CA 0.247 58.440 58.200 -0.011 0.000 1.021 57 S CB 0.280 63.539 63.200 0.098 0.000 1.113 57 S HN 1.235 nan 8.310 nan 0.000 0.531 58 V N -1.639 118.213 119.914 -0.104 0.000 3.444 58 V HA 0.472 4.594 4.120 0.004 0.000 0.308 58 V C -0.163 175.811 176.094 -0.200 0.000 1.371 58 V CA -0.279 61.929 62.300 -0.154 0.000 1.141 58 V CB -1.304 30.423 31.823 -0.161 0.000 1.037 58 V HN 0.568 nan 8.190 nan 0.000 0.433 59 L N 1.806 122.933 121.223 -0.160 0.000 2.282 59 L HA 0.469 4.812 4.340 0.004 0.000 0.288 59 L C 1.588 178.310 176.870 -0.247 0.000 1.033 59 L CA -0.591 54.146 54.840 -0.173 0.000 0.807 59 L CB 1.860 43.863 42.059 -0.094 0.000 1.209 59 L HN 0.250 nan 8.230 nan 0.000 0.423 60 K N 3.752 123.930 120.400 -0.371 0.000 2.209 60 K HA -0.174 4.148 4.320 0.004 0.000 0.204 60 K C 1.736 178.013 176.600 -0.538 0.000 1.048 60 K CA 1.329 57.231 56.287 -0.641 0.000 0.940 60 K CB -0.101 31.960 32.500 -0.730 0.000 0.729 60 K HN 0.656 nan 8.250 nan 0.000 0.451 61 R N 0.857 121.197 120.500 -0.268 0.000 2.096 61 R HA -0.043 4.299 4.340 0.004 0.000 0.235 61 R C 2.253 178.435 176.300 -0.198 0.000 1.127 61 R CA 1.329 57.336 56.100 -0.155 0.000 0.968 61 R CB -0.584 29.684 30.300 -0.054 0.000 0.861 61 R HN 0.244 nan 8.270 nan 0.000 0.440 62 A N 1.718 124.383 122.820 -0.258 0.000 1.874 62 A HA 0.048 4.370 4.320 0.004 0.000 0.214 62 A C 2.275 179.670 177.584 -0.315 0.000 1.189 62 A CA 0.880 52.724 52.037 -0.322 0.000 0.615 62 A CB -0.331 18.415 19.000 -0.424 0.000 0.830 62 A HN 0.259 nan 8.150 nan 0.000 0.443 63 I N -0.760 119.554 120.570 -0.426 0.000 2.179 63 I HA -0.308 3.864 4.170 0.004 0.000 0.242 63 I C 2.374 178.060 176.117 -0.718 0.000 1.088 63 I CA 1.712 62.629 61.300 -0.638 0.000 1.357 63 I CB -0.614 36.891 38.000 -0.825 0.000 1.051 63 I HN 0.460 nan 8.210 nan 0.000 0.409 64 H N -0.426 118.297 119.070 -0.579 0.000 2.423 64 H HA -0.115 4.443 4.556 0.003 0.000 0.297 64 H C 2.331 177.566 175.328 -0.154 0.000 1.075 64 H CA 1.300 57.139 56.048 -0.349 0.000 1.342 64 H CB 0.001 29.641 29.762 -0.204 0.000 1.395 64 H HN 0.285 nan 8.280 nan 0.000 0.530 65 T N 1.302 115.824 114.554 -0.053 0.000 2.708 65 T HA -0.154 4.198 4.350 0.004 0.000 0.266 65 T C 2.031 176.713 174.700 -0.031 0.000 1.037 65 T CA 1.082 63.157 62.100 -0.041 0.000 1.146 65 T CB -0.332 68.485 68.868 -0.084 0.000 0.865 65 T HN 0.113 nan 8.240 nan 0.000 0.435 66 L N 0.095 121.266 121.223 -0.086 0.000 2.012 66 L HA -0.058 4.284 4.340 0.004 0.000 0.210 66 L C 2.058 179.000 176.870 0.120 0.000 1.073 66 L CA 1.704 56.520 54.840 -0.039 0.000 0.748 66 L CB -0.865 41.135 42.059 -0.098 0.000 0.891 66 L HN 0.331 nan 8.230 nan 0.000 0.431 67 W N 0.242 121.524 121.300 -0.029 0.000 2.338 67 W HA -0.183 4.478 4.660 0.003 0.000 0.304 67 W C 2.655 179.154 176.519 -0.034 0.000 1.212 67 W CA 1.106 58.433 57.345 -0.030 0.000 1.264 67 W CB -1.486 27.977 29.460 0.004 0.000 1.142 67 W HN 0.301 nan 8.180 nan 0.000 0.512 68 N N 0.067 118.887 118.700 0.200 0.000 2.120 68 N HA -0.130 4.612 4.740 0.004 0.000 0.188 68 N C 1.813 177.366 175.510 0.071 0.000 1.024 68 N CA 1.720 54.833 53.050 0.104 0.000 0.852 68 N CB -0.772 37.757 38.487 0.071 0.000 1.003 68 N HN -0.031 nan 8.380 nan 0.000 0.424 69 V N 2.163 122.113 119.914 0.060 0.000 2.295 69 V HA -0.192 3.930 4.120 0.004 0.000 0.246 69 V C 2.477 178.601 176.094 0.051 0.000 1.049 69 V CA 1.246 63.575 62.300 0.048 0.000 1.024 69 V CB -0.526 31.308 31.823 0.019 0.000 0.648 69 V HN 0.237 nan 8.190 nan 0.000 0.447 70 L N -0.316 120.930 121.223 0.038 0.000 2.042 70 L HA -0.203 4.139 4.340 0.004 0.000 0.210 70 L C 2.390 179.253 176.870 -0.012 0.000 1.076 70 L CA 1.621 56.456 54.840 -0.009 0.000 0.749 70 L CB -0.801 41.230 42.059 -0.047 0.000 0.893 70 L HN 0.350 nan 8.230 nan 0.000 0.432 71 D N -0.203 120.205 120.400 0.013 0.000 2.117 71 D HA -0.160 4.482 4.640 0.004 0.000 0.197 71 D C 2.183 178.499 176.300 0.027 0.000 0.987 71 D CA 0.957 54.964 54.000 0.010 0.000 0.829 71 D CB -0.064 40.745 40.800 0.014 0.000 0.961 71 D HN 0.273 nan 8.370 nan 0.000 0.460 72 E N 0.281 120.504 120.200 0.039 0.000 2.204 72 E HA -0.082 4.270 4.350 0.004 0.000 0.195 72 E C 2.202 178.836 176.600 0.057 0.000 0.990 72 E CA 0.300 56.729 56.400 0.048 0.000 0.821 72 E CB -0.097 29.635 29.700 0.054 0.000 0.750 72 E HN 0.395 nan 8.360 nan 0.000 0.477 73 L N 0.402 121.660 121.223 0.059 0.000 2.558 73 L HA 0.005 4.347 4.340 0.004 0.000 0.225 73 L C 0.337 177.240 176.870 0.056 0.000 1.128 73 L CA -0.018 54.862 54.840 0.066 0.000 0.868 73 L CB -0.125 41.987 42.059 0.089 0.000 1.006 73 L HN 0.007 nan 8.230 nan 0.000 0.454 74 D N 1.322 121.750 120.400 0.048 0.000 2.723 74 D HA -0.235 4.408 4.640 0.004 0.000 0.236 74 D C 0.469 176.813 176.300 0.074 0.000 1.138 74 D CA 0.827 54.877 54.000 0.085 0.000 0.676 74 D CB -0.619 40.258 40.800 0.128 0.000 1.069 74 D HN 0.444 nan 8.370 nan 0.000 0.430 75 Q N -1.217 118.487 119.800 -0.159 0.000 2.158 75 Q HA 0.484 4.827 4.340 0.004 0.000 0.306 75 Q C 1.458 177.077 176.000 -0.634 0.000 0.878 75 Q CA 0.302 55.694 55.803 -0.686 0.000 1.136 75 Q CB 0.839 29.208 28.738 -0.615 0.000 1.253 75 Q HN 0.339 nan 8.270 nan 0.000 0.441 76 A N 1.091 123.735 122.820 -0.293 0.000 2.070 76 A HA -0.132 4.190 4.320 0.004 0.000 0.220 76 A C 1.570 179.063 177.584 -0.153 0.000 1.159 76 A CA 0.794 52.722 52.037 -0.183 0.000 0.656 76 A CB -0.699 18.245 19.000 -0.093 0.000 0.800 76 A HN 0.782 nan 8.150 nan 0.000 0.453 77 W N -1.472 119.802 121.300 -0.044 0.000 2.937 77 W HA 0.315 4.977 4.660 0.003 0.000 0.245 77 W C 0.078 176.569 176.519 -0.047 0.000 1.306 77 W CA -0.669 56.648 57.345 -0.046 0.000 1.470 77 W CB -0.951 28.492 29.460 -0.028 0.000 1.132 77 W HN 0.165 nan 8.180 nan 0.000 0.675 78 L N 3.975 124.952 121.223 -0.409 0.000 2.490 78 L HA 0.181 4.523 4.340 0.004 0.000 0.274 78 L C -1.894 174.848 176.870 -0.214 0.000 1.201 78 L CA -1.325 53.287 54.840 -0.381 0.000 0.869 78 L CB -0.090 41.683 42.059 -0.475 0.000 1.123 78 L HN -0.329 nan 8.230 nan 0.000 0.484 79 P HA 0.138 nan 4.420 nan 0.000 0.268 79 P C -1.313 175.509 177.300 -0.797 0.000 1.204 79 P CA -0.008 62.854 63.100 -0.397 0.000 0.768 79 P CB 0.682 32.190 31.700 -0.320 0.000 0.842 80 V N 2.946 122.507 119.914 -0.588 0.000 2.656 80 V HA 0.373 4.495 4.120 0.004 0.000 0.307 80 V C -0.058 175.819 176.094 -0.361 0.000 1.051 80 V CA -0.569 61.421 62.300 -0.517 0.000 0.893 80 V CB 1.957 33.667 31.823 -0.188 0.000 0.999 80 V HN 0.503 nan 8.190 nan 0.000 0.426 81 E N 3.592 123.613 120.200 -0.297 0.000 2.176 81 E HA 0.497 4.849 4.350 0.004 0.000 0.267 81 E C -1.042 175.615 176.600 0.095 0.000 0.893 81 E CA -0.761 55.647 56.400 0.014 0.000 0.761 81 E CB 1.342 31.180 29.700 0.229 0.000 1.133 81 E HN 0.600 nan 8.360 nan 0.000 0.409 82 K N 2.555 123.005 120.400 0.083 0.000 2.293 82 K HA 0.330 4.652 4.320 0.004 0.000 0.267 82 K C -0.968 175.663 176.600 0.052 0.000 1.010 82 K CA -0.577 55.739 56.287 0.048 0.000 0.875 82 K CB 1.872 34.368 32.500 -0.007 0.000 1.106 82 K HN 0.243 nan 8.250 nan 0.000 0.450 83 S N 3.060 118.767 115.700 0.011 0.000 2.557 83 S HA 0.206 4.678 4.470 0.004 0.000 0.291 83 S C 0.846 175.342 174.600 -0.173 0.000 1.116 83 S CA -0.967 57.154 58.200 -0.132 0.000 0.992 83 S CB 0.486 63.422 63.200 -0.438 0.000 1.028 83 S HN 0.827 nan 8.310 nan 0.000 0.484 84 W N 5.263 126.447 121.300 -0.193 0.000 2.364 84 W HA -0.089 4.573 4.660 0.004 0.000 0.281 84 W C 0.652 177.014 176.519 -0.262 0.000 1.219 84 W CA 0.868 58.073 57.345 -0.232 0.000 1.220 84 W CB -0.717 28.690 29.460 -0.089 0.000 1.127 84 W HN 0.701 nan 8.180 nan 0.000 0.556 85 K N 1.078 120.816 120.400 -1.102 0.000 2.281 85 K HA -0.083 4.239 4.320 0.004 0.000 0.203 85 K C 1.923 178.221 176.600 -0.504 0.000 1.046 85 K CA 1.321 56.939 56.287 -1.115 0.000 0.938 85 K CB -0.285 31.412 32.500 -1.339 0.000 0.737 85 K HN 0.257 nan 8.250 nan 0.000 0.458 86 L N 0.984 122.009 121.223 -0.330 0.000 2.628 86 L HA 0.070 4.412 4.340 0.004 0.000 0.229 86 L C -0.009 176.841 176.870 -0.033 0.000 1.137 86 L CA -0.508 54.276 54.840 -0.094 0.000 0.909 86 L CB -0.249 41.823 42.059 0.020 0.000 1.137 86 L HN 0.077 nan 8.230 nan 0.000 0.470 87 N N 1.240 119.836 118.700 -0.174 0.000 2.374 87 N HA -0.051 4.691 4.740 0.004 0.000 0.241 87 N C 0.341 175.699 175.510 -0.253 0.000 1.262 87 N CA 0.146 52.975 53.050 -0.368 0.000 0.880 87 N CB 0.317 38.328 38.487 -0.795 0.000 1.105 87 N HN 0.023 nan 8.380 nan 0.000 0.438 88 E N 0.814 120.668 120.200 -0.576 0.000 2.492 88 E HA -0.138 4.215 4.350 0.004 0.000 0.266 88 E C -0.076 176.603 176.600 0.131 0.000 1.047 88 E CA 0.040 56.323 56.400 -0.195 0.000 0.968 88 E CB 0.425 29.971 29.700 -0.256 0.000 0.960 88 E HN 0.316 nan 8.360 nan 0.000 0.452 89 R N 3.271 123.830 120.500 0.099 0.000 2.537 89 R HA -0.086 4.256 4.340 0.004 0.000 0.281 89 R C -0.052 176.303 176.300 0.090 0.000 0.988 89 R CA -0.117 56.030 56.100 0.078 0.000 1.077 89 R CB 0.188 30.435 30.300 -0.087 0.000 0.932 89 R HN 0.619 nan 8.270 nan 0.000 0.409 90 H N 3.799 122.834 119.070 -0.058 0.000 2.886 90 H HA -0.086 4.472 4.556 0.003 0.000 0.329 90 H C -0.407 174.805 175.328 -0.194 0.000 1.044 90 H CA 0.728 56.617 56.048 -0.264 0.000 1.456 90 H CB 0.621 29.934 29.762 -0.747 0.000 1.464 90 H HN 0.634 nan 8.280 nan 0.000 0.573 91 Y N 3.477 123.575 120.300 -0.336 0.000 2.524 91 Y HA 0.111 4.663 4.550 0.004 0.000 0.266 91 Y C 1.604 177.364 175.900 -0.234 0.000 1.180 91 Y CA 0.652 58.620 58.100 -0.220 0.000 1.244 91 Y CB 0.082 38.450 38.460 -0.154 0.000 1.125 91 Y HN 1.091 nan 8.280 nan 0.000 0.524 92 G N 1.077 109.921 108.800 0.073 0.000 2.596 92 G HA2 -0.396 3.566 3.960 0.004 0.000 0.295 92 G HA3 -0.396 3.566 3.960 0.004 0.000 0.295 92 G C 1.393 176.278 174.900 -0.024 0.000 1.240 92 G CA 0.435 45.569 45.100 0.057 0.000 0.985 92 G HN 0.612 nan 8.290 nan 0.000 0.555 93 A N -0.584 122.159 122.820 -0.130 0.000 2.172 93 A HA 0.329 4.652 4.320 0.004 0.000 0.216 93 A C 2.459 179.924 177.584 -0.199 0.000 1.154 93 A CA 1.882 53.833 52.037 -0.143 0.000 0.701 93 A CB -0.354 18.536 19.000 -0.182 0.000 0.789 93 A HN 0.845 nan 8.150 nan 0.000 0.465 94 L N -0.623 120.419 121.223 -0.302 0.000 2.478 94 L HA -0.048 4.294 4.340 0.004 0.000 0.223 94 L C 0.681 177.444 176.870 -0.178 0.000 1.140 94 L CA 0.051 54.661 54.840 -0.384 0.000 0.842 94 L CB -0.463 41.076 42.059 -0.867 0.000 0.953 94 L HN 0.461 nan 8.230 nan 0.000 0.452 95 Q N 0.572 120.333 119.800 -0.066 0.000 2.255 95 Q HA 0.159 4.501 4.340 0.004 0.000 0.280 95 Q C 1.160 177.186 176.000 0.043 0.000 1.068 95 Q CA 0.815 56.657 55.803 0.065 0.000 0.911 95 Q CB 0.510 29.316 28.738 0.114 0.000 1.157 95 Q HN 0.417 nan 8.270 nan 0.000 0.380 96 G N 2.204 110.988 108.800 -0.026 0.000 2.234 96 G HA2 -0.253 3.709 3.960 0.004 0.000 0.235 96 G HA3 -0.253 3.709 3.960 0.004 0.000 0.235 96 G C 0.129 174.770 174.900 -0.432 0.000 0.997 96 G CA -0.450 44.391 45.100 -0.432 0.000 0.623 96 G HN 0.479 nan 8.290 nan 0.000 0.514 97 L N 1.296 122.427 121.223 -0.154 0.000 2.417 97 L HA 0.316 4.658 4.340 0.004 0.000 0.268 97 L C 0.867 177.621 176.870 -0.194 0.000 1.158 97 L CA -0.747 54.050 54.840 -0.070 0.000 0.819 97 L CB 0.686 42.823 42.059 0.129 0.000 1.112 97 L HN 0.287 nan 8.230 nan 0.000 0.458 98 N N 2.005 120.573 118.700 -0.220 0.000 2.497 98 N HA 0.016 4.759 4.740 0.004 0.000 0.271 98 N C 0.544 175.861 175.510 -0.322 0.000 1.142 98 N CA -0.058 52.809 53.050 -0.306 0.000 0.965 98 N CB 1.177 39.537 38.487 -0.212 0.000 1.077 98 N HN 0.570 nan 8.380 nan 0.000 0.462 99 K N 2.820 122.866 120.400 -0.590 0.000 2.097 99 K HA -0.108 4.214 4.320 0.004 0.000 0.205 99 K C 1.740 178.250 176.600 -0.150 0.000 1.050 99 K CA 1.453 57.367 56.287 -0.622 0.000 0.938 99 K CB -0.051 31.999 32.500 -0.749 0.000 0.718 99 K HN 0.612 nan 8.250 nan 0.000 0.442 100 A N 1.956 124.698 122.820 -0.130 0.000 1.873 100 A HA -0.183 4.139 4.320 0.004 0.000 0.215 100 A C 1.942 179.522 177.584 -0.007 0.000 1.186 100 A CA 1.356 53.363 52.037 -0.049 0.000 0.616 100 A CB -0.355 18.610 19.000 -0.059 0.000 0.823 100 A HN 0.281 nan 8.150 nan 0.000 0.442 101 E N -0.717 119.471 120.200 -0.020 0.000 2.110 101 E HA -0.129 4.224 4.350 0.004 0.000 0.193 101 E C 2.016 178.662 176.600 0.077 0.000 0.988 101 E CA 1.616 58.020 56.400 0.007 0.000 0.804 101 E CB -0.302 29.388 29.700 -0.018 0.000 0.745 101 E HN 0.598 nan 8.360 nan 0.000 0.458 102 T N 0.762 115.417 114.554 0.169 0.000 2.777 102 T HA -0.094 4.258 4.350 0.004 0.000 0.266 102 T C 2.018 176.930 174.700 0.354 0.000 1.040 102 T CA 1.087 63.410 62.100 0.371 0.000 1.141 102 T CB -0.171 69.040 68.868 0.573 0.000 0.868 102 T HN 0.240 nan 8.240 nan 0.000 0.444 103 A N 1.450 124.412 122.820 0.235 0.000 1.933 103 A HA -0.130 4.192 4.320 0.004 0.000 0.218 103 A C 2.210 179.849 177.584 0.091 0.000 1.175 103 A CA 1.858 53.992 52.037 0.163 0.000 0.628 103 A CB -0.561 18.504 19.000 0.109 0.000 0.814 103 A HN 0.641 nan 8.150 nan 0.000 0.444 104 E N -0.269 119.963 120.200 0.054 0.000 2.072 104 E HA -0.235 4.118 4.350 0.004 0.000 0.191 104 E C 1.839 178.419 176.600 -0.033 0.000 0.985 104 E CA 1.515 57.917 56.400 0.005 0.000 0.801 104 E CB -0.076 29.617 29.700 -0.011 0.000 0.750 104 E HN 0.460 nan 8.360 nan 0.000 0.452 105 K N -0.789 119.569 120.400 -0.070 0.000 2.155 105 K HA -0.078 4.244 4.320 0.004 0.000 0.203 105 K C 1.104 177.468 176.600 -0.393 0.000 1.052 105 K CA 1.189 57.308 56.287 -0.281 0.000 0.948 105 K CB 0.048 32.288 32.500 -0.435 0.000 0.728 105 K HN 0.251 nan 8.250 nan 0.000 0.448 106 Y N -1.135 119.200 120.300 0.059 0.000 2.453 106 Y HA 0.358 4.910 4.550 0.003 0.000 0.247 106 Y C 0.396 176.257 175.900 -0.065 0.000 1.124 106 Y CA -0.039 58.075 58.100 0.022 0.000 1.243 106 Y CB 1.351 39.865 38.460 0.091 0.000 1.213 106 Y HN 0.019 nan 8.280 nan 0.000 0.523 107 G N 0.745 109.587 108.800 0.069 0.000 2.784 107 G HA2 -0.231 3.731 3.960 0.004 0.000 0.686 107 G HA3 -0.231 3.731 3.960 0.004 0.000 0.686 107 G C -0.294 174.606 174.900 0.001 0.000 1.156 107 G CA -0.222 44.883 45.100 0.009 0.000 0.757 107 G HN 0.178 nan 8.290 nan 0.000 0.642 108 D N 0.111 120.513 120.400 0.004 0.000 2.117 108 D HA -0.063 4.579 4.640 0.004 0.000 0.198 108 D C 2.062 178.356 176.300 -0.010 0.000 0.982 108 D CA 1.855 55.864 54.000 0.016 0.000 0.828 108 D CB 0.210 41.019 40.800 0.015 0.000 0.967 108 D HN 0.554 nan 8.370 nan 0.000 0.464 109 E N 0.054 120.230 120.200 -0.039 0.000 2.072 109 E HA -0.210 4.142 4.350 0.004 0.000 0.191 109 E C 1.904 178.424 176.600 -0.134 0.000 0.985 109 E CA 1.181 57.545 56.400 -0.060 0.000 0.801 109 E CB -0.360 29.308 29.700 -0.053 0.000 0.750 109 E HN 0.158 nan 8.360 nan 0.000 0.452 110 Q N -0.049 119.616 119.800 -0.225 0.000 2.096 110 Q HA -0.111 4.231 4.340 0.004 0.000 0.204 110 Q C 2.066 177.716 176.000 -0.582 0.000 0.982 110 Q CA 1.977 57.474 55.803 -0.509 0.000 0.850 110 Q CB -0.471 27.897 28.738 -0.616 0.000 0.901 110 Q HN 0.275 nan 8.270 nan 0.000 0.422 111 V N 0.300 120.080 119.914 -0.222 0.000 2.427 111 V HA -0.232 3.890 4.120 0.004 0.000 0.248 111 V C 2.078 178.256 176.094 0.140 0.000 1.051 111 V CA 2.053 64.407 62.300 0.090 0.000 1.048 111 V CB -0.411 31.577 31.823 0.274 0.000 0.666 111 V HN 0.315 nan 8.190 nan 0.000 0.456 112 K N -0.507 119.928 120.400 0.059 0.000 2.097 112 K HA -0.164 4.159 4.320 0.004 0.000 0.206 112 K C 2.345 178.995 176.600 0.084 0.000 1.049 112 K CA 1.145 57.486 56.287 0.090 0.000 0.933 112 K CB -0.188 32.342 32.500 0.050 0.000 0.717 112 K HN 0.354 nan 8.250 nan 0.000 0.442 113 Q N -0.686 119.111 119.800 -0.005 0.000 2.079 113 Q HA -0.128 4.214 4.340 0.004 0.000 0.200 113 Q C 1.864 177.937 176.000 0.122 0.000 0.974 113 Q CA 1.136 56.941 55.803 0.003 0.000 0.840 113 Q CB -0.147 28.524 28.738 -0.111 0.000 0.898 113 Q HN 0.443 nan 8.270 nan 0.000 0.430 114 W N 1.270 122.586 121.300 0.027 0.000 2.425 114 W HA -0.040 4.622 4.660 0.004 0.000 0.277 114 W C 2.130 178.684 176.519 0.059 0.000 1.231 114 W CA 0.548 57.895 57.345 0.003 0.000 1.248 114 W CB -0.440 28.991 29.460 -0.048 0.000 1.117 114 W HN 0.226 nan 8.180 nan 0.000 0.568 115 R N -0.628 120.086 120.500 0.357 0.000 2.075 115 R HA -0.021 4.321 4.340 0.004 0.000 0.226 115 R C 2.023 178.423 176.300 0.167 0.000 1.114 115 R CA 0.927 57.228 56.100 0.334 0.000 0.972 115 R CB -0.005 30.520 30.300 0.375 0.000 0.869 115 R HN -0.105 nan 8.270 nan 0.000 0.437 116 R N -0.894 119.691 120.500 0.143 0.000 2.556 116 R HA 0.146 4.488 4.340 0.004 0.000 0.276 116 R C 0.268 176.631 176.300 0.106 0.000 0.931 116 R CA 0.169 56.337 56.100 0.112 0.000 1.061 116 R CB 1.051 31.422 30.300 0.119 0.000 1.432 116 R HN 0.099 nan 8.270 nan 0.000 0.547 117 G N 0.977 109.837 108.800 0.101 0.000 2.340 117 G HA2 -0.043 3.919 3.960 0.004 0.000 0.245 117 G HA3 -0.043 3.919 3.960 0.004 0.000 0.245 117 G C 0.545 175.515 174.900 0.116 0.000 1.294 117 G CA -0.307 44.857 45.100 0.108 0.000 0.896 117 G HN 0.104 nan 8.290 nan 0.000 0.522 118 F N 3.027 122.993 119.950 0.026 0.000 2.069 118 F HA -0.105 4.424 4.527 0.004 0.000 0.298 118 F C 2.343 178.152 175.800 0.016 0.000 1.113 118 F CA 2.401 60.414 58.000 0.021 0.000 1.214 118 F CB 0.168 39.180 39.000 0.020 0.000 0.978 118 F HN 0.444 nan 8.300 nan 0.000 0.474 119 A N -0.353 122.490 122.820 0.038 0.000 2.430 119 A HA 0.403 4.725 4.320 0.004 0.000 0.243 119 A C 0.140 177.711 177.584 -0.021 0.000 1.254 119 A CA -0.110 51.895 52.037 -0.054 0.000 0.914 119 A CB -0.739 18.307 19.000 0.078 0.000 0.998 119 A HN 0.021 nan 8.150 nan 0.000 0.515 120 V N 2.419 122.340 119.914 0.011 0.000 2.555 120 V HA 0.286 4.408 4.120 0.004 0.000 0.286 120 V C 0.727 176.830 176.094 0.016 0.000 1.044 120 V CA 0.379 62.705 62.300 0.044 0.000 1.026 120 V CB 0.848 32.725 31.823 0.091 0.000 0.981 120 V HN 0.559 nan 8.190 nan 0.000 0.480 121 T N 4.356 118.921 114.554 0.018 0.000 2.829 121 T HA 0.555 4.907 4.350 0.004 0.000 0.282 121 T C -2.562 172.111 174.700 -0.044 0.000 0.990 121 T CA -2.206 59.871 62.100 -0.039 0.000 1.028 121 T CB 1.556 70.382 68.868 -0.069 0.000 0.951 121 T HN 0.407 nan 8.240 nan 0.000 0.460 122 P HA 0.215 nan 4.420 nan 0.000 0.269 122 P C -2.496 174.540 177.300 -0.440 0.000 1.217 122 P CA -1.056 61.761 63.100 -0.473 0.000 0.783 122 P CB -0.666 30.814 31.700 -0.367 0.000 0.898 123 P HA -0.013 nan 4.420 nan 0.000 0.265 123 P C -0.371 176.765 177.300 -0.274 0.000 1.187 123 P CA 0.629 63.490 63.100 -0.398 0.000 0.766 123 P CB 0.275 31.669 31.700 -0.510 0.000 0.820 124 E N 1.838 121.930 120.200 -0.181 0.000 2.343 124 E HA 0.200 4.552 4.350 0.004 0.000 0.269 124 E C 0.155 176.682 176.600 -0.122 0.000 1.047 124 E CA -0.651 55.663 56.400 -0.143 0.000 0.874 124 E CB 0.530 30.154 29.700 -0.128 0.000 1.033 124 E HN 0.359 nan 8.360 nan 0.000 0.409 125 L N 1.526 122.691 121.223 -0.096 0.000 2.476 125 L HA 0.124 4.466 4.340 0.004 0.000 0.264 125 L C 0.681 177.477 176.870 -0.124 0.000 1.224 125 L CA 0.147 54.943 54.840 -0.073 0.000 0.821 125 L CB 0.283 42.334 42.059 -0.014 0.000 1.101 125 L HN 0.522 nan 8.230 nan 0.000 0.488 126 T N -0.187 114.291 114.554 -0.126 0.000 2.944 126 T HA 0.200 4.552 4.350 0.004 0.000 0.284 126 T C 0.914 175.428 174.700 -0.311 0.000 1.010 126 T CA -0.782 61.203 62.100 -0.192 0.000 1.025 126 T CB 1.690 70.482 68.868 -0.127 0.000 1.079 126 T HN 0.466 nan 8.240 nan 0.000 0.516 127 K N 0.977 121.076 120.400 -0.502 0.000 2.283 127 K HA -0.091 4.231 4.320 0.004 0.000 0.202 127 K C 1.694 178.109 176.600 -0.309 0.000 1.048 127 K CA 1.144 56.895 56.287 -0.892 0.000 0.948 127 K CB 0.065 32.062 32.500 -0.837 0.000 0.742 127 K HN 0.644 nan 8.250 nan 0.000 0.458 128 D N 0.551 120.894 120.400 -0.096 0.000 2.317 128 D HA -0.122 4.520 4.640 0.004 0.000 0.211 128 D C 0.433 176.828 176.300 0.157 0.000 0.966 128 D CA 0.299 54.343 54.000 0.073 0.000 0.876 128 D CB -0.179 40.629 40.800 0.013 0.000 0.927 128 D HN -0.005 nan 8.370 nan 0.000 0.519 129 D N 1.619 122.092 120.400 0.121 0.000 2.488 129 D HA -0.077 4.565 4.640 0.004 0.000 0.238 129 D C 0.935 177.395 176.300 0.267 0.000 1.138 129 D CA 0.183 54.268 54.000 0.143 0.000 0.873 129 D CB 1.210 42.069 40.800 0.099 0.000 1.183 129 D HN 0.119 nan 8.370 nan 0.000 0.458 130 E N 2.427 122.728 120.200 0.169 0.000 2.219 130 E HA -0.217 4.135 4.350 0.004 0.000 0.198 130 E C 1.553 178.330 176.600 0.296 0.000 0.998 130 E CA 0.930 57.428 56.400 0.163 0.000 0.818 130 E CB 0.175 29.933 29.700 0.096 0.000 0.741 130 E HN 0.413 nan 8.360 nan 0.000 0.477 131 R N -0.190 120.474 120.500 0.273 0.000 2.299 131 R HA -0.007 4.335 4.340 0.004 0.000 0.197 131 R C 0.330 176.809 176.300 0.298 0.000 0.971 131 R CA -0.183 56.086 56.100 0.282 0.000 1.030 131 R CB -0.057 30.382 30.300 0.231 0.000 0.932 131 R HN 0.109 nan 8.270 nan 0.000 0.477 132 Y N 2.986 123.368 120.300 0.137 0.000 2.721 132 Y HA 0.020 4.572 4.550 0.003 0.000 0.329 132 Y C -1.731 174.110 175.900 -0.099 0.000 1.211 132 Y CA -2.584 55.468 58.100 -0.080 0.000 1.512 132 Y CB 0.864 39.169 38.460 -0.258 0.000 1.249 132 Y HN -0.093 nan 8.280 nan 0.000 0.549 133 P HA -0.118 nan 4.420 nan 0.000 0.221 133 P C 1.426 178.423 177.300 -0.504 0.000 1.145 133 P CA 2.091 64.942 63.100 -0.414 0.000 0.795 133 P CB 0.123 31.456 31.700 -0.612 0.000 0.775 134 G N -0.738 107.361 108.800 -1.168 0.000 2.470 134 G HA2 -0.242 3.720 3.960 0.004 0.000 0.220 134 G HA3 -0.242 3.720 3.960 0.004 0.000 0.220 134 G C 1.230 175.989 174.900 -0.235 0.000 1.121 134 G CA 0.595 45.313 45.100 -0.636 0.000 0.766 134 G HN 0.363 nan 8.290 nan 0.000 0.553 135 H N -0.081 118.979 119.070 -0.017 0.000 2.524 135 H HA 0.050 4.609 4.556 0.004 0.000 0.282 135 H C 0.172 175.523 175.328 0.038 0.000 1.016 135 H CA 0.528 56.606 56.048 0.051 0.000 1.270 135 H CB 0.282 30.097 29.762 0.088 0.000 1.394 135 H HN 0.272 nan 8.280 nan 0.000 0.568 136 D N 1.579 122.066 120.400 0.145 0.000 2.225 136 D HA 0.050 4.692 4.640 0.004 0.000 0.248 136 D C -1.423 174.868 176.300 -0.015 0.000 1.096 136 D CA -1.966 52.086 54.000 0.087 0.000 0.863 136 D CB 2.305 43.216 40.800 0.184 0.000 1.156 136 D HN 0.046 nan 8.370 nan 0.000 0.450 137 P HA -0.135 nan 4.420 nan 0.000 0.225 137 P C 0.964 178.145 177.300 -0.198 0.000 1.148 137 P CA 0.717 63.760 63.100 -0.095 0.000 0.779 137 P CB 0.082 31.739 31.700 -0.072 0.000 0.780 138 R N -1.248 119.026 120.500 -0.377 0.000 2.313 138 R HA 0.014 4.356 4.340 0.004 0.000 0.199 138 R C 0.448 176.372 176.300 -0.627 0.000 0.958 138 R CA 0.386 56.187 56.100 -0.498 0.000 1.047 138 R CB -0.689 29.230 30.300 -0.634 0.000 0.955 138 R HN 0.153 nan 8.270 nan 0.000 0.481 139 Y N 0.039 120.264 120.300 -0.126 0.000 2.658 139 Y HA 0.449 5.001 4.550 0.004 0.000 0.276 139 Y C 1.892 177.682 175.900 -0.182 0.000 1.167 139 Y CA -0.495 57.483 58.100 -0.203 0.000 1.230 139 Y CB 0.466 38.795 38.460 -0.218 0.000 1.144 139 Y HN 0.152 nan 8.280 nan 0.000 0.529 140 A N 0.567 123.354 122.820 -0.055 0.000 2.024 140 A HA -0.184 4.138 4.320 0.004 0.000 0.220 140 A C 2.029 179.588 177.584 -0.041 0.000 1.164 140 A CA 1.487 53.499 52.037 -0.041 0.000 0.643 140 A CB -0.240 18.736 19.000 -0.039 0.000 0.806 140 A HN 0.408 nan 8.150 nan 0.000 0.451 141 K N -1.160 119.212 120.400 -0.047 0.000 2.404 141 K HA 0.221 4.543 4.320 0.004 0.000 0.194 141 K C -0.651 175.911 176.600 -0.062 0.000 1.023 141 K CA -0.302 55.966 56.287 -0.032 0.000 1.094 141 K CB 0.013 32.514 32.500 0.001 0.000 0.841 141 K HN 0.271 nan 8.250 nan 0.000 0.523 142 L N 1.483 122.625 121.223 -0.135 0.000 2.395 142 L HA 0.057 4.399 4.340 0.004 0.000 0.269 142 L C 0.744 177.529 176.870 -0.141 0.000 1.133 142 L CA 0.128 54.838 54.840 -0.217 0.000 0.812 142 L CB 1.188 42.982 42.059 -0.442 0.000 1.125 142 L HN 0.048 nan 8.230 nan 0.000 0.452 143 S N 0.787 116.421 115.700 -0.110 0.000 2.645 143 S HA 0.157 4.629 4.470 0.004 0.000 0.266 143 S C 1.034 175.579 174.600 -0.091 0.000 1.258 143 S CA -0.187 57.969 58.200 -0.072 0.000 0.990 143 S CB 0.610 63.789 63.200 -0.033 0.000 0.967 143 S HN 0.721 nan 8.310 nan 0.000 0.556 144 E N 0.617 120.786 120.200 -0.052 0.000 2.085 144 E HA -0.249 4.103 4.350 0.004 0.000 0.194 144 E C 1.702 178.268 176.600 -0.058 0.000 0.994 144 E CA 1.415 57.794 56.400 -0.034 0.000 0.801 144 E CB -0.159 29.531 29.700 -0.017 0.000 0.743 144 E HN 0.616 nan 8.360 nan 0.000 0.453 145 K N 1.052 121.423 120.400 -0.050 0.000 2.211 145 K HA -0.129 4.193 4.320 0.004 0.000 0.203 145 K C 1.609 178.175 176.600 -0.057 0.000 1.050 145 K CA 1.552 57.812 56.287 -0.046 0.000 0.945 145 K CB 0.009 32.497 32.500 -0.019 0.000 0.732 145 K HN 0.244 nan 8.250 nan 0.000 0.451 146 E N -0.382 119.769 120.200 -0.082 0.000 2.158 146 E HA 0.005 4.357 4.350 0.004 0.000 0.191 146 E C -0.159 176.273 176.600 -0.279 0.000 0.982 146 E CA 0.088 56.418 56.400 -0.117 0.000 0.823 146 E CB 0.055 29.650 29.700 -0.175 0.000 0.766 146 E HN 0.170 nan 8.360 nan 0.000 0.468 147 L N 4.070 125.099 121.223 -0.324 0.000 2.456 147 L HA 0.134 4.476 4.340 0.004 0.000 0.277 147 L C -2.042 174.561 176.870 -0.446 0.000 1.124 147 L CA -1.596 52.964 54.840 -0.467 0.000 0.880 147 L CB -0.027 41.765 42.059 -0.444 0.000 1.192 147 L HN -0.081 nan 8.230 nan 0.000 0.463 148 P HA 0.150 nan 4.420 nan 0.000 0.282 148 P C 0.323 177.197 177.300 -0.710 0.000 1.249 148 P CA -0.450 62.238 63.100 -0.688 0.000 0.806 148 P CB 1.550 32.683 31.700 -0.944 0.000 0.984 149 L N 0.370 121.325 121.223 -0.446 0.000 2.477 149 L HA 0.193 4.535 4.340 0.004 0.000 0.220 149 L C 1.254 177.925 176.870 -0.331 0.000 1.106 149 L CA 0.822 55.456 54.840 -0.344 0.000 0.851 149 L CB 0.041 41.976 42.059 -0.206 0.000 0.994 149 L HN 0.532 nan 8.230 nan 0.000 0.462 150 T N -0.849 113.496 114.554 -0.349 0.000 2.774 150 T HA 0.302 4.654 4.350 0.004 0.000 0.325 150 T C -1.888 172.700 174.700 -0.187 0.000 1.753 150 T CA -0.628 61.379 62.100 -0.155 0.000 1.024 150 T CB 1.549 70.333 68.868 -0.139 0.000 1.628 150 T HN 0.121 nan 8.240 nan 0.000 0.497 151 E N 0.646 120.764 120.200 -0.136 0.000 2.413 151 E HA 0.624 4.976 4.350 0.004 0.000 0.277 151 E C -1.033 175.478 176.600 -0.149 0.000 0.958 151 E CA -0.999 55.321 56.400 -0.134 0.000 0.779 151 E CB 2.257 31.901 29.700 -0.094 0.000 1.278 151 E HN 0.728 nan 8.360 nan 0.000 0.456 152 S N 0.576 116.186 115.700 -0.150 0.000 2.747 152 S HA 0.312 4.784 4.470 0.004 0.000 0.300 152 S C 0.675 175.142 174.600 -0.221 0.000 1.121 152 S CA -0.736 57.355 58.200 -0.182 0.000 0.995 152 S CB 1.271 64.356 63.200 -0.191 0.000 1.113 152 S HN 0.516 nan 8.310 nan 0.000 0.547 153 L N 1.296 122.350 121.223 -0.281 0.000 2.083 153 L HA 0.090 4.432 4.340 0.004 0.000 0.209 153 L C 2.575 179.170 176.870 -0.458 0.000 1.083 153 L CA 2.420 57.073 54.840 -0.310 0.000 0.752 153 L CB -1.583 40.308 42.059 -0.280 0.000 0.899 153 L HN 0.940 nan 8.230 nan 0.000 0.433 154 A N -0.464 121.911 122.820 -0.743 0.000 1.883 154 A HA -0.204 4.118 4.320 0.004 0.000 0.217 154 A C 2.267 179.708 177.584 -0.238 0.000 1.186 154 A CA 2.170 53.844 52.037 -0.604 0.000 0.624 154 A CB -0.947 17.743 19.000 -0.517 0.000 0.822 154 A HN 0.507 nan 8.150 nan 0.000 0.444 155 L N -0.822 120.287 121.223 -0.189 0.000 2.201 155 L HA -0.121 4.221 4.340 0.004 0.000 0.212 155 L C 2.694 179.523 176.870 -0.068 0.000 1.105 155 L CA 1.487 56.267 54.840 -0.100 0.000 0.775 155 L CB -0.706 41.300 42.059 -0.089 0.000 0.913 155 L HN 0.355 nan 8.230 nan 0.000 0.440 156 T N 0.205 114.708 114.554 -0.085 0.000 2.777 156 T HA -0.134 4.218 4.350 0.004 0.000 0.266 156 T C 1.926 176.592 174.700 -0.056 0.000 1.040 156 T CA 1.261 63.334 62.100 -0.044 0.000 1.141 156 T CB -0.181 68.662 68.868 -0.042 0.000 0.868 156 T HN 0.179 nan 8.240 nan 0.000 0.444 157 I N 1.535 122.062 120.570 -0.072 0.000 2.208 157 I HA -0.210 3.962 4.170 0.004 0.000 0.245 157 I C 2.178 178.256 176.117 -0.064 0.000 1.097 157 I CA 1.265 62.532 61.300 -0.055 0.000 1.363 157 I CB -0.387 37.611 38.000 -0.004 0.000 1.051 157 I HN 0.132 nan 8.210 nan 0.000 0.413 158 D N 0.531 120.902 120.400 -0.049 0.000 2.263 158 D HA -0.159 4.483 4.640 0.004 0.000 0.208 158 D C 2.158 178.431 176.300 -0.045 0.000 0.971 158 D CA 1.009 54.987 54.000 -0.037 0.000 0.867 158 D CB -0.089 40.699 40.800 -0.020 0.000 0.929 158 D HN 0.568 nan 8.370 nan 0.000 0.492 159 R N -0.403 120.059 120.500 -0.063 0.000 2.195 159 R HA 0.142 4.484 4.340 0.004 0.000 0.197 159 R C 1.959 178.176 176.300 -0.139 0.000 0.990 159 R CA 0.161 56.189 56.100 -0.119 0.000 1.048 159 R CB -0.391 29.805 30.300 -0.173 0.000 0.997 159 R HN -0.061 nan 8.270 nan 0.000 0.502 160 V N 1.611 121.464 119.914 -0.103 0.000 2.379 160 V HA -0.164 3.958 4.120 0.004 0.000 0.245 160 V C 2.274 178.343 176.094 -0.041 0.000 1.044 160 V CA 1.278 63.540 62.300 -0.063 0.000 1.036 160 V CB -0.308 31.477 31.823 -0.063 0.000 0.664 160 V HN 0.197 nan 8.190 nan 0.000 0.453 161 I N 0.078 120.571 120.570 -0.127 0.000 2.252 161 I HA -0.070 4.102 4.170 0.004 0.000 0.245 161 I C 0.041 176.100 176.117 -0.096 0.000 1.102 161 I CA 1.112 62.276 61.300 -0.228 0.000 1.385 161 I CB -2.509 35.199 38.000 -0.486 0.000 1.064 161 I HN 0.311 nan 8.210 nan 0.000 0.414 162 P HA -0.213 nan 4.420 nan 0.000 0.216 162 P C 1.873 179.175 177.300 0.004 0.000 1.150 162 P CA 1.344 64.425 63.100 -0.032 0.000 0.837 162 P CB -0.189 31.496 31.700 -0.025 0.000 0.786 163 Y N -0.689 119.534 120.300 -0.128 0.000 2.181 163 Y HA -0.191 4.361 4.550 0.004 0.000 0.288 163 Y C 2.315 178.131 175.900 -0.141 0.000 1.146 163 Y CA 1.094 59.101 58.100 -0.155 0.000 1.164 163 Y CB -1.099 37.241 38.460 -0.200 0.000 0.982 163 Y HN 0.053 nan 8.280 nan 0.000 0.515 164 W N 1.329 122.457 121.300 -0.287 0.000 2.315 164 W HA -0.321 4.341 4.660 0.003 0.000 0.323 164 W C 1.545 177.879 176.519 -0.308 0.000 1.233 164 W CA 2.241 59.380 57.345 -0.344 0.000 1.267 164 W CB -0.683 28.630 29.460 -0.245 0.000 1.160 164 W HN 0.143 nan 8.180 nan 0.000 0.474 165 N N 0.549 119.108 118.700 -0.235 0.000 2.270 165 N HA -0.134 4.608 4.740 0.004 0.000 0.181 165 N C 1.538 176.860 175.510 -0.314 0.000 1.016 165 N CA 1.730 54.594 53.050 -0.310 0.000 0.870 165 N CB -0.478 37.958 38.487 -0.086 0.000 0.979 165 N HN 0.452 nan 8.380 nan 0.000 0.431 166 E N -0.889 119.160 120.200 -0.252 0.000 2.170 166 E HA 0.034 4.386 4.350 0.004 0.000 0.191 166 E C 0.984 177.413 176.600 -0.285 0.000 0.981 166 E CA 0.939 57.214 56.400 -0.209 0.000 0.830 166 E CB 0.335 29.970 29.700 -0.108 0.000 0.775 166 E HN 0.224 nan 8.360 nan 0.000 0.470 167 T N -0.399 113.894 114.554 -0.436 0.000 3.280 167 T HA 0.193 4.545 4.350 0.004 0.000 0.256 167 T C 1.856 176.174 174.700 -0.637 0.000 0.995 167 T CA -0.188 61.613 62.100 -0.498 0.000 1.144 167 T CB 0.082 68.590 68.868 -0.600 0.000 1.140 167 T HN -0.055 nan 8.240 nan 0.000 0.423 168 I N 1.410 121.447 120.570 -0.888 0.000 2.193 168 I HA -0.038 4.134 4.170 0.004 0.000 0.240 168 I C 2.335 177.958 176.117 -0.824 0.000 1.084 168 I CA 0.915 61.674 61.300 -0.901 0.000 1.365 168 I CB -0.286 37.184 38.000 -0.882 0.000 1.064 168 I HN 0.122 nan 8.210 nan 0.000 0.410 169 L N 2.150 122.647 121.223 -1.211 0.000 2.046 169 L HA -0.078 4.265 4.340 0.004 0.000 0.208 169 L C -0.589 175.791 176.870 -0.817 0.000 1.077 169 L CA 2.341 56.417 54.840 -1.273 0.000 0.747 169 L CB -1.684 39.414 42.059 -1.600 0.000 0.896 169 L HN 0.033 nan 8.230 nan 0.000 0.432 170 P HA -0.189 nan 4.420 nan 0.000 0.216 170 P C 1.546 178.607 177.300 -0.399 0.000 1.150 170 P CA 1.499 64.318 63.100 -0.469 0.000 0.837 170 P CB -0.128 31.354 31.700 -0.363 0.000 0.786 171 R N -0.444 119.826 120.500 -0.383 0.000 2.081 171 R HA -0.082 4.260 4.340 0.004 0.000 0.235 171 R C 2.131 178.289 176.300 -0.236 0.000 1.131 171 R CA 1.693 57.619 56.100 -0.290 0.000 0.960 171 R CB -0.633 29.489 30.300 -0.296 0.000 0.856 171 R HN 0.121 nan 8.270 nan 0.000 0.436 172 M N 0.376 119.802 119.600 -0.290 0.000 2.108 172 M HA -0.191 4.291 4.480 0.004 0.000 0.261 172 M C 2.096 178.259 176.300 -0.228 0.000 1.066 172 M CA 1.859 57.040 55.300 -0.198 0.000 1.107 172 M CB -0.151 32.295 32.600 -0.256 0.000 1.356 172 M HN 0.049 nan 8.290 nan 0.000 0.406 173 K N 0.106 120.180 120.400 -0.543 0.000 2.211 173 K HA -0.074 4.248 4.320 0.004 0.000 0.203 173 K C 1.997 178.489 176.600 -0.179 0.000 1.050 173 K CA 1.570 57.495 56.287 -0.604 0.000 0.945 173 K CB -0.234 31.773 32.500 -0.822 0.000 0.732 173 K HN 0.391 nan 8.250 nan 0.000 0.451 174 S N -0.476 115.128 115.700 -0.159 0.000 2.603 174 S HA 0.037 4.510 4.470 0.004 0.000 0.229 174 S C 1.286 175.881 174.600 -0.008 0.000 0.972 174 S CA 0.602 58.756 58.200 -0.077 0.000 0.935 174 S CB 0.093 63.234 63.200 -0.098 0.000 0.769 174 S HN 0.431 nan 8.310 nan 0.000 0.536 175 G N 0.236 109.055 108.800 0.032 0.000 2.148 175 G HA2 -0.174 3.788 3.960 0.004 0.000 0.203 175 G HA3 -0.174 3.788 3.960 0.004 0.000 0.203 175 G C -0.396 174.556 174.900 0.086 0.000 0.993 175 G CA -0.177 44.971 45.100 0.081 0.000 0.661 175 G HN 0.590 nan 8.290 nan 0.000 0.518 176 E N 0.377 120.620 120.200 0.072 0.000 2.283 176 E HA 0.459 4.812 4.350 0.004 0.000 0.278 176 E C 0.316 177.014 176.600 0.163 0.000 1.027 176 E CA -0.664 55.802 56.400 0.111 0.000 0.843 176 E CB 0.961 30.712 29.700 0.085 0.000 1.062 176 E HN 0.284 nan 8.360 nan 0.000 0.401 177 R N 1.753 122.381 120.500 0.214 0.000 2.210 177 R HA 0.231 4.574 4.340 0.004 0.000 0.338 177 R C -0.643 175.911 176.300 0.424 0.000 1.062 177 R CA -0.305 55.974 56.100 0.298 0.000 0.902 177 R CB 0.660 31.104 30.300 0.241 0.000 1.050 177 R HN 0.212 nan 8.270 nan 0.000 0.461 178 V N 5.354 125.508 119.914 0.400 0.000 2.532 178 V HA 0.415 4.538 4.120 0.004 0.000 0.295 178 V C 0.088 176.318 176.094 0.227 0.000 1.041 178 V CA -0.791 61.713 62.300 0.340 0.000 0.926 178 V CB 1.862 33.872 31.823 0.313 0.000 0.992 178 V HN 0.649 nan 8.190 nan 0.000 0.457 179 I N 4.946 125.461 120.570 -0.093 0.000 2.474 179 I HA 0.589 4.761 4.170 0.004 0.000 0.294 179 I C -1.043 175.038 176.117 -0.060 0.000 1.005 179 I CA -0.669 60.424 61.300 -0.346 0.000 1.113 179 I CB 1.476 38.831 38.000 -1.075 0.000 1.289 179 I HN 0.535 nan 8.210 nan 0.000 0.436 180 I N 7.647 128.215 120.570 -0.003 0.000 2.382 180 I HA 0.489 4.661 4.170 0.004 0.000 0.286 180 I C -0.189 175.917 176.117 -0.018 0.000 1.002 180 I CA -0.538 60.800 61.300 0.064 0.000 1.135 180 I CB 1.794 39.857 38.000 0.106 0.000 1.288 180 I HN 0.604 nan 8.210 nan 0.000 0.448 181 A N 5.369 128.162 122.820 -0.044 0.000 2.256 181 A HA 0.913 5.235 4.320 0.004 0.000 0.317 181 A C -0.068 177.438 177.584 -0.130 0.000 1.318 181 A CA -0.040 51.938 52.037 -0.100 0.000 0.894 181 A CB 0.804 19.727 19.000 -0.128 0.000 1.165 181 A HN 0.895 nan 8.150 nan 0.000 0.525 182 A N 2.486 125.202 122.820 -0.173 0.000 4.367 182 A HA 0.862 5.184 4.320 0.004 0.000 0.174 182 A C -0.552 176.761 177.584 -0.452 0.000 0.690 182 A CA -0.431 51.460 52.037 -0.243 0.000 0.856 182 A CB 0.702 19.695 19.000 -0.012 0.000 1.848 182 A HN 0.805 nan 8.150 nan 0.000 0.887 183 H N -1.574 117.493 119.070 -0.005 0.000 2.894 183 H HA 0.436 4.993 4.556 0.003 0.000 0.368 183 H C 1.325 176.673 175.328 0.033 0.000 1.181 183 H CA -0.147 55.910 56.048 0.014 0.000 1.146 183 H CB 1.618 31.387 29.762 0.013 0.000 1.839 183 H HN 0.837 nan 8.280 nan 0.000 0.557 184 G N 0.644 109.549 108.800 0.176 0.000 2.553 184 G HA2 -0.320 3.642 3.960 0.004 0.000 0.218 184 G HA3 -0.320 3.642 3.960 0.004 0.000 0.218 184 G C 1.149 176.116 174.900 0.112 0.000 1.195 184 G CA 0.827 46.006 45.100 0.132 0.000 0.779 184 G HN 0.564 nan 8.290 nan 0.000 0.577 185 N N 0.434 119.199 118.700 0.108 0.000 2.376 185 N HA -0.067 4.675 4.740 0.004 0.000 0.177 185 N C 2.639 178.181 175.510 0.053 0.000 1.024 185 N CA 1.233 54.321 53.050 0.064 0.000 0.893 185 N CB -0.003 38.499 38.487 0.023 0.000 0.980 185 N HN 0.472 nan 8.380 nan 0.000 0.439 186 S N 0.914 116.660 115.700 0.076 0.000 2.387 186 S HA 0.020 4.493 4.470 0.004 0.000 0.226 186 S C 2.121 176.736 174.600 0.026 0.000 1.026 186 S CA 0.486 58.714 58.200 0.048 0.000 0.972 186 S CB -0.522 62.719 63.200 0.068 0.000 0.814 186 S HN 0.176 nan 8.310 nan 0.000 0.477 187 L N 0.684 121.933 121.223 0.044 0.000 2.109 187 L HA 0.091 4.433 4.340 0.004 0.000 0.207 187 L C 3.069 179.953 176.870 0.023 0.000 1.086 187 L CA 0.951 55.803 54.840 0.021 0.000 0.760 187 L CB -0.399 41.684 42.059 0.040 0.000 0.910 187 L HN 0.234 nan 8.230 nan 0.000 0.437 188 R N 0.143 120.673 120.500 0.050 0.000 2.096 188 R HA -0.139 4.203 4.340 0.004 0.000 0.235 188 R C 2.478 178.807 176.300 0.049 0.000 1.127 188 R CA 1.310 57.447 56.100 0.061 0.000 0.968 188 R CB -0.499 29.849 30.300 0.080 0.000 0.861 188 R HN 0.349 nan 8.270 nan 0.000 0.440 189 A N 1.236 124.073 122.820 0.028 0.000 1.883 189 A HA -0.192 4.130 4.320 0.004 0.000 0.217 189 A C 2.074 179.645 177.584 -0.021 0.000 1.186 189 A CA 1.300 53.346 52.037 0.015 0.000 0.624 189 A CB -0.566 18.423 19.000 -0.019 0.000 0.822 189 A HN 0.249 nan 8.150 nan 0.000 0.444 190 L N -0.133 121.036 121.223 -0.089 0.000 2.046 190 L HA -0.092 4.250 4.340 0.004 0.000 0.208 190 L C 2.402 179.168 176.870 -0.173 0.000 1.077 190 L CA 1.880 56.591 54.840 -0.215 0.000 0.747 190 L CB -0.536 41.334 42.059 -0.314 0.000 0.896 190 L HN 0.151 nan 8.230 nan 0.000 0.432 191 V N -0.033 119.827 119.914 -0.089 0.000 2.343 191 V HA -0.318 3.804 4.120 0.004 0.000 0.247 191 V C 2.661 178.769 176.094 0.023 0.000 1.051 191 V CA 2.063 64.353 62.300 -0.017 0.000 1.036 191 V CB -0.741 31.123 31.823 0.068 0.000 0.654 191 V HN 0.533 nan 8.190 nan 0.000 0.451 192 K N -0.848 119.583 120.400 0.052 0.000 2.063 192 K HA -0.262 4.060 4.320 0.004 0.000 0.208 192 K C 2.248 178.897 176.600 0.082 0.000 1.048 192 K CA 2.143 58.476 56.287 0.077 0.000 0.928 192 K CB -0.316 32.259 32.500 0.125 0.000 0.713 192 K HN 0.532 nan 8.250 nan 0.000 0.442 193 Y N 1.267 121.528 120.300 -0.065 0.000 2.163 193 Y HA -0.123 4.429 4.550 0.004 0.000 0.288 193 Y C 1.778 177.629 175.900 -0.080 0.000 1.136 193 Y CA 1.408 59.464 58.100 -0.073 0.000 1.147 193 Y CB -0.116 38.270 38.460 -0.123 0.000 0.987 193 Y HN -0.008 nan 8.280 nan 0.000 0.509 194 L N -0.358 120.803 121.223 -0.103 0.000 2.093 194 L HA -0.166 4.176 4.340 0.004 0.000 0.208 194 L C 1.220 178.047 176.870 -0.071 0.000 1.085 194 L CA 1.479 56.223 54.840 -0.161 0.000 0.755 194 L CB -0.418 41.457 42.059 -0.307 0.000 0.904 194 L HN 0.119 nan 8.230 nan 0.000 0.435 195 D N -0.222 120.169 120.400 -0.016 0.000 2.340 195 D HA -0.002 4.641 4.640 0.004 0.000 0.220 195 D C 0.105 176.388 176.300 -0.029 0.000 1.039 195 D CA 0.083 54.086 54.000 0.005 0.000 0.866 195 D CB -0.205 40.616 40.800 0.034 0.000 0.913 195 D HN 0.260 nan 8.370 nan 0.000 0.523 196 N N -0.275 118.390 118.700 -0.059 0.000 2.740 196 N HA -0.211 4.532 4.740 0.004 0.000 0.248 196 N C -0.487 175.004 175.510 -0.032 0.000 1.062 196 N CA 0.194 53.209 53.050 -0.057 0.000 0.704 196 N CB -1.148 37.304 38.487 -0.059 0.000 0.968 196 N HN 0.269 nan 8.380 nan 0.000 0.547 197 M N 0.586 120.176 119.600 -0.016 0.000 2.250 197 M HA 0.209 4.691 4.480 0.004 0.000 0.344 197 M C 1.071 177.348 176.300 -0.038 0.000 1.150 197 M CA -0.344 54.946 55.300 -0.016 0.000 1.147 197 M CB 0.951 33.554 32.600 0.006 0.000 1.498 197 M HN 0.299 nan 8.290 nan 0.000 0.461 198 S N 1.048 116.714 115.700 -0.056 0.000 2.634 198 S HA 0.150 4.622 4.470 0.004 0.000 0.261 198 S C 0.700 175.205 174.600 -0.159 0.000 1.271 198 S CA -0.598 57.541 58.200 -0.102 0.000 0.985 198 S CB 0.720 63.871 63.200 -0.082 0.000 0.968 198 S HN 0.768 nan 8.310 nan 0.000 0.568 199 E N 0.792 120.818 120.200 -0.289 0.000 2.085 199 E HA -0.194 4.158 4.350 0.004 0.000 0.194 199 E C 1.872 178.389 176.600 -0.139 0.000 0.994 199 E CA 1.690 57.857 56.400 -0.389 0.000 0.801 199 E CB -0.244 29.113 29.700 -0.572 0.000 0.743 199 E HN 0.736 nan 8.360 nan 0.000 0.453 200 E N 1.042 121.185 120.200 -0.095 0.000 2.085 200 E HA -0.193 4.159 4.350 0.004 0.000 0.194 200 E C 1.831 178.425 176.600 -0.010 0.000 0.994 200 E CA 1.183 57.563 56.400 -0.034 0.000 0.801 200 E CB -0.111 29.569 29.700 -0.033 0.000 0.743 200 E HN 0.318 nan 8.360 nan 0.000 0.453 201 E N -0.164 120.026 120.200 -0.017 0.000 2.072 201 E HA -0.125 4.227 4.350 0.004 0.000 0.191 201 E C 1.938 178.554 176.600 0.026 0.000 0.985 201 E CA 0.638 57.040 56.400 0.003 0.000 0.801 201 E CB -0.077 29.620 29.700 -0.005 0.000 0.750 201 E HN 0.140 nan 8.360 nan 0.000 0.452 202 I N 1.379 121.969 120.570 0.033 0.000 2.546 202 I HA -0.174 3.998 4.170 0.004 0.000 0.255 202 I C 1.864 178.040 176.117 0.098 0.000 1.163 202 I CA 0.799 62.145 61.300 0.077 0.000 1.457 202 I CB -0.115 37.957 38.000 0.121 0.000 1.092 202 I HN 0.068 nan 8.210 nan 0.000 0.434 203 L N -1.228 120.051 121.223 0.093 0.000 2.191 203 L HA -0.050 4.292 4.340 0.004 0.000 0.212 203 L C 1.966 178.884 176.870 0.080 0.000 1.103 203 L CA 1.581 56.481 54.840 0.100 0.000 0.769 203 L CB -1.472 40.642 42.059 0.093 0.000 0.908 203 L HN 0.087 nan 8.230 nan 0.000 0.438 204 E N 0.502 120.741 120.200 0.064 0.000 2.371 204 E HA 0.110 4.462 4.350 0.004 0.000 0.194 204 E C 0.612 177.253 176.600 0.068 0.000 1.012 204 E CA 0.094 56.530 56.400 0.059 0.000 0.860 204 E CB 0.107 29.833 29.700 0.045 0.000 0.811 204 E HN 0.380 nan 8.360 nan 0.000 0.502 205 L N 2.543 123.811 121.223 0.076 0.000 2.319 205 L HA 0.170 4.512 4.340 0.004 0.000 0.280 205 L C -0.575 176.352 176.870 0.096 0.000 1.099 205 L CA -0.023 54.869 54.840 0.087 0.000 0.828 205 L CB 0.553 42.665 42.059 0.087 0.000 1.150 205 L HN -0.195 nan 8.230 nan 0.000 0.442 206 N N 6.520 125.280 118.700 0.100 0.000 2.399 206 N HA 0.395 5.137 4.740 0.004 0.000 0.280 206 N C -0.963 174.615 175.510 0.114 0.000 1.008 206 N CA -0.328 52.781 53.050 0.098 0.000 0.894 206 N CB 2.033 40.567 38.487 0.079 0.000 1.273 206 N HN 0.552 nan 8.380 nan 0.000 0.486 207 I N 3.330 123.971 120.570 0.118 0.000 2.337 207 I HA 0.226 4.398 4.170 0.004 0.000 0.291 207 I C -1.966 174.185 176.117 0.058 0.000 1.046 207 I CA -1.686 59.696 61.300 0.137 0.000 1.324 207 I CB 0.826 38.918 38.000 0.154 0.000 1.409 207 I HN 0.137 nan 8.210 nan 0.000 0.494 208 P HA 0.110 nan 4.420 nan 0.000 0.274 208 P C -0.299 176.980 177.300 -0.035 0.000 1.231 208 P CA -0.444 62.625 63.100 -0.052 0.000 0.790 208 P CB 0.351 31.969 31.700 -0.137 0.000 0.951 209 T N -1.885 112.659 114.554 -0.016 0.000 2.928 209 T HA 0.335 4.687 4.350 0.004 0.000 0.305 209 T C 1.196 175.880 174.700 -0.027 0.000 1.035 209 T CA 0.293 62.386 62.100 -0.011 0.000 1.145 209 T CB -0.492 68.379 68.868 0.004 0.000 0.963 209 T HN 0.877 nan 8.240 nan 0.000 0.545 210 G N 1.602 110.388 108.800 -0.024 0.000 2.168 210 G HA2 -0.197 3.765 3.960 0.004 0.000 0.257 210 G HA3 -0.197 3.765 3.960 0.004 0.000 0.257 210 G C 0.027 174.913 174.900 -0.024 0.000 0.997 210 G CA 0.008 45.095 45.100 -0.022 0.000 0.708 210 G HN 1.158 nan 8.290 nan 0.000 0.520 211 V N 1.500 121.395 119.914 -0.032 0.000 2.328 211 V HA 0.416 4.539 4.120 0.004 0.000 0.278 211 V C -1.763 174.357 176.094 0.043 0.000 1.021 211 V CA -1.800 60.476 62.300 -0.040 0.000 0.838 211 V CB 1.765 33.478 31.823 -0.185 0.000 0.999 211 V HN 0.092 nan 8.190 nan 0.000 0.447 212 P HA 0.139 nan 4.420 nan 0.000 0.267 212 P C -0.798 176.588 177.300 0.142 0.000 1.205 212 P CA -0.159 62.974 63.100 0.056 0.000 0.765 212 P CB 0.533 32.227 31.700 -0.011 0.000 0.828 213 L N 5.870 127.159 121.223 0.111 0.000 2.316 213 L HA 0.370 4.712 4.340 0.004 0.000 0.280 213 L C -1.072 175.755 176.870 -0.071 0.000 1.006 213 L CA -0.493 54.366 54.840 0.033 0.000 0.836 213 L CB 1.275 43.388 42.059 0.089 0.000 1.221 213 L HN 0.030 nan 8.230 nan 0.000 0.418 214 V N 5.808 125.542 119.914 -0.300 0.000 2.439 214 V HA 0.372 4.494 4.120 0.004 0.000 0.282 214 V C -0.642 175.146 176.094 -0.509 0.000 1.039 214 V CA -0.454 61.629 62.300 -0.362 0.000 0.913 214 V CB 1.040 32.523 31.823 -0.567 0.000 0.983 214 V HN 0.555 nan 8.190 nan 0.000 0.460 215 Y N 2.318 122.494 120.300 -0.207 0.000 2.360 215 Y HA 0.449 5.002 4.550 0.003 0.000 0.337 215 Y C 0.605 176.465 175.900 -0.067 0.000 1.039 215 Y CA -0.621 57.361 58.100 -0.196 0.000 1.109 215 Y CB 1.552 39.943 38.460 -0.115 0.000 1.201 215 Y HN 0.605 nan 8.280 nan 0.000 0.458 216 E N 3.596 123.773 120.200 -0.039 0.000 2.175 216 E HA 0.371 4.723 4.350 0.004 0.000 0.278 216 E C -1.502 175.043 176.600 -0.091 0.000 0.969 216 E CA -0.531 55.905 56.400 0.059 0.000 0.796 216 E CB 1.329 31.078 29.700 0.082 0.000 1.104 216 E HN 0.375 nan 8.360 nan 0.000 0.395 217 F N 2.140 122.133 119.950 0.072 0.000 2.495 217 F HA 0.148 4.677 4.527 0.003 0.000 0.327 217 F C 0.720 176.427 175.800 -0.155 0.000 1.103 217 F CA -0.928 57.068 58.000 -0.008 0.000 0.949 217 F CB 1.240 40.241 39.000 0.001 0.000 1.142 217 F HN 0.443 nan 8.300 nan 0.000 0.457 218 D N 0.900 121.309 120.400 0.016 0.000 2.376 218 D HA 0.052 4.694 4.640 0.004 0.000 0.268 218 D C 0.759 176.927 176.300 -0.219 0.000 1.252 218 D CA -0.163 53.796 54.000 -0.068 0.000 1.041 218 D CB 0.406 41.196 40.800 -0.018 0.000 1.109 218 D HN 0.468 nan 8.370 nan 0.000 0.552 219 E N -0.865 119.253 120.200 -0.137 0.000 2.358 219 E HA -0.062 4.290 4.350 0.004 0.000 0.195 219 E C 0.641 177.208 176.600 -0.055 0.000 1.010 219 E CA 0.383 56.697 56.400 -0.143 0.000 0.856 219 E CB -0.349 29.326 29.700 -0.041 0.000 0.795 219 E HN 0.418 nan 8.360 nan 0.000 0.504 220 N N 0.243 118.949 118.700 0.010 0.000 2.270 220 N HA 0.048 4.790 4.740 0.004 0.000 0.198 220 N C -0.372 175.317 175.510 0.299 0.000 1.117 220 N CA -0.113 53.026 53.050 0.149 0.000 0.845 220 N CB 0.105 38.658 38.487 0.110 0.000 0.980 220 N HN 0.027 nan 8.380 nan 0.000 0.486 221 F N 0.485 120.525 119.950 0.150 0.000 3.093 221 F HA -0.274 4.255 4.527 0.003 0.000 0.287 221 F C 0.713 176.750 175.800 0.397 0.000 0.882 221 F CA 0.613 58.768 58.000 0.258 0.000 1.063 221 F CB -1.574 37.454 39.000 0.047 0.000 1.097 221 F HN -0.037 nan 8.300 nan 0.000 0.604 222 K N 1.748 122.349 120.400 0.335 0.000 2.234 222 K HA 0.342 4.664 4.320 0.004 0.000 0.282 222 K C -2.393 174.294 176.600 0.145 0.000 1.039 222 K CA -1.672 54.755 56.287 0.234 0.000 0.928 222 K CB 0.951 33.519 32.500 0.114 0.000 1.039 222 K HN -0.231 nan 8.250 nan 0.000 0.470 223 P HA -0.056 nan 4.420 nan 0.000 0.264 223 P C -0.129 177.086 177.300 -0.141 0.000 1.193 223 P CA 0.293 63.209 63.100 -0.306 0.000 0.763 223 P CB 0.578 32.143 31.700 -0.225 0.000 0.810 224 L N 2.175 123.307 121.223 -0.152 0.000 2.286 224 L HA 0.240 4.582 4.340 0.004 0.000 0.203 224 L C 1.198 178.022 176.870 -0.078 0.000 1.068 224 L CA 0.890 55.685 54.840 -0.075 0.000 0.811 224 L CB 0.019 42.055 42.059 -0.038 0.000 0.989 224 L HN 0.377 nan 8.230 nan 0.000 0.467 225 K N 0.089 120.419 120.400 -0.116 0.000 2.597 225 K HA 0.347 4.669 4.320 0.004 0.000 0.282 225 K C -1.697 174.729 176.600 -0.290 0.000 0.975 225 K CA -0.780 55.443 56.287 -0.106 0.000 0.867 225 K CB 1.892 34.417 32.500 0.043 0.000 1.465 225 K HN -0.148 nan 8.250 nan 0.000 0.417 226 R N 1.256 121.541 120.500 -0.359 0.000 2.698 226 R HA 0.474 4.816 4.340 0.004 0.000 0.275 226 R C -1.898 174.176 176.300 -0.377 0.000 1.001 226 R CA -0.597 55.064 56.100 -0.730 0.000 0.896 226 R CB 0.743 30.182 30.300 -1.436 0.000 1.218 226 R HN 0.615 nan 8.270 nan 0.000 0.462 227 Y N -1.025 119.045 120.300 -0.384 0.000 2.592 227 Y HA 0.573 5.125 4.550 0.004 0.000 0.334 227 Y C -1.703 174.074 175.900 -0.205 0.000 1.136 227 Y CA -1.536 56.403 58.100 -0.268 0.000 1.042 227 Y CB 0.723 39.109 38.460 -0.123 0.000 1.325 227 Y HN 0.406 nan 8.280 nan 0.000 0.457 228 Y N 2.244 122.614 120.300 0.117 0.000 2.301 228 Y HA 0.585 5.137 4.550 0.004 0.000 0.325 228 Y C 0.044 176.021 175.900 0.128 0.000 1.203 228 Y CA -1.194 56.945 58.100 0.065 0.000 1.255 228 Y CB 1.090 39.573 38.460 0.038 0.000 1.232 228 Y HN 0.561 nan 8.280 nan 0.000 0.501 229 L N 2.521 123.898 121.223 0.258 0.000 2.289 229 L HA 0.764 5.106 4.340 0.004 0.000 0.285 229 L C 0.606 177.544 176.870 0.113 0.000 1.049 229 L CA -0.223 54.721 54.840 0.172 0.000 0.804 229 L CB 0.946 43.067 42.059 0.104 0.000 1.195 229 L HN 0.913 nan 8.230 nan 0.000 0.428 230 G N 2.640 111.496 108.800 0.093 0.000 2.280 230 G HA2 -0.190 3.772 3.960 0.004 0.000 0.277 230 G HA3 -0.190 3.772 3.960 0.004 0.000 0.277 230 G C -1.279 173.648 174.900 0.045 0.000 1.288 230 G CA -0.807 44.325 45.100 0.054 0.000 1.075 230 G HN 0.597 nan 8.290 nan 0.000 0.480 231 N N 1.456 120.170 118.700 0.023 0.000 2.405 231 N HA 0.397 5.139 4.740 0.004 0.000 0.260 231 N C 1.509 177.027 175.510 0.014 0.000 1.152 231 N CA 0.768 53.829 53.050 0.018 0.000 0.948 231 N CB 1.357 39.849 38.487 0.010 0.000 1.111 231 N HN 1.024 nan 8.380 nan 0.000 0.485 232 A N 4.265 127.101 122.820 0.026 0.000 1.902 232 A HA -0.174 4.148 4.320 0.004 0.000 0.217 232 A C 1.587 179.181 177.584 0.017 0.000 1.181 232 A CA 1.504 53.561 52.037 0.033 0.000 0.623 232 A CB -0.237 18.788 19.000 0.042 0.000 0.818 232 A HN 0.697 nan 8.150 nan 0.000 0.443 233 D N -0.376 120.031 120.400 0.012 0.000 2.117 233 D HA -0.107 4.535 4.640 0.004 0.000 0.197 233 D C 1.999 178.297 176.300 -0.004 0.000 0.987 233 D CA 1.491 55.495 54.000 0.006 0.000 0.829 233 D CB -0.297 40.507 40.800 0.007 0.000 0.961 233 D HN 0.656 nan 8.370 nan 0.000 0.460 234 E N -0.105 120.089 120.200 -0.009 0.000 2.047 234 E HA -0.103 4.249 4.350 0.004 0.000 0.191 234 E C 2.281 178.854 176.600 -0.044 0.000 0.987 234 E CA 0.542 56.930 56.400 -0.020 0.000 0.799 234 E CB -0.015 29.674 29.700 -0.018 0.000 0.752 234 E HN 0.304 nan 8.360 nan 0.000 0.449 235 I N 1.098 121.629 120.570 -0.064 0.000 2.202 235 I HA -0.252 3.920 4.170 0.004 0.000 0.242 235 I C 2.549 178.599 176.117 -0.112 0.000 1.091 235 I CA 1.005 62.221 61.300 -0.140 0.000 1.368 235 I CB -0.303 37.578 38.000 -0.199 0.000 1.058 235 I HN 0.077 nan 8.210 nan 0.000 0.410 236 A N 0.719 123.515 122.820 -0.041 0.000 1.933 236 A HA -0.137 4.185 4.320 0.004 0.000 0.218 236 A C 2.534 180.115 177.584 -0.006 0.000 1.175 236 A CA 1.773 53.809 52.037 -0.002 0.000 0.628 236 A CB -0.813 18.203 19.000 0.028 0.000 0.814 236 A HN 0.432 nan 8.150 nan 0.000 0.444 237 A N -0.401 122.412 122.820 -0.011 0.000 1.902 237 A HA -0.167 4.155 4.320 0.004 0.000 0.217 237 A C 2.118 179.695 177.584 -0.011 0.000 1.181 237 A CA 1.907 53.940 52.037 -0.006 0.000 0.623 237 A CB -0.409 18.588 19.000 -0.005 0.000 0.818 237 A HN 0.502 nan 8.150 nan 0.000 0.443 238 K N -0.584 119.797 120.400 -0.030 0.000 2.288 238 K HA 0.065 4.387 4.320 0.004 0.000 0.201 238 K C 1.662 178.244 176.600 -0.030 0.000 1.048 238 K CA 0.771 57.037 56.287 -0.034 0.000 0.956 238 K CB -0.168 32.296 32.500 -0.061 0.000 0.746 238 K HN 0.421 nan 8.250 nan 0.000 0.461 239 A N 0.541 123.342 122.820 -0.032 0.000 2.251 239 A HA 0.276 4.598 4.320 0.004 0.000 0.209 239 A C 0.674 178.275 177.584 0.030 0.000 1.187 239 A CA 0.240 52.276 52.037 -0.001 0.000 0.823 239 A CB -0.097 18.910 19.000 0.011 0.000 0.846 239 A HN 0.290 nan 8.150 nan 0.000 0.486 240 A N 0.188 123.022 122.820 0.023 0.000 2.407 240 A HA 0.586 4.908 4.320 0.004 0.000 0.248 240 A C 0.775 178.380 177.584 0.036 0.000 1.082 240 A CA 0.167 52.222 52.037 0.030 0.000 0.785 240 A CB -0.092 18.922 19.000 0.023 0.000 1.020 240 A HN 1.241 nan 8.150 nan 0.000 0.489 241 A N 1.756 124.602 122.820 0.043 0.000 2.477 241 A HA 0.492 4.814 4.320 0.004 0.000 0.246 241 A C 0.107 177.715 177.584 0.041 0.000 1.078 241 A CA -0.127 51.940 52.037 0.049 0.000 0.770 241 A CB -0.116 18.917 19.000 0.055 0.000 1.011 241 A HN 1.029 nan 8.150 nan 0.000 0.494 242 V N 2.391 122.331 119.914 0.044 0.000 2.472 242 V HA 0.534 4.656 4.120 0.004 0.000 0.290 242 V C 1.005 177.120 176.094 0.035 0.000 1.037 242 V CA -0.243 62.077 62.300 0.033 0.000 0.908 242 V CB 1.113 32.952 31.823 0.027 0.000 0.985 242 V HN 1.212 nan 8.190 nan 0.000 0.454 243 A N 3.747 126.582 122.820 0.025 0.000 2.429 243 A HA 0.158 4.480 4.320 0.004 0.000 0.242 243 A C 1.296 178.892 177.584 0.021 0.000 1.088 243 A CA -0.135 51.918 52.037 0.026 0.000 0.784 243 A CB -0.072 18.938 19.000 0.016 0.000 1.038 243 A HN 0.881 nan 8.150 nan 0.000 0.501 244 N N 0.035 118.753 118.700 0.029 0.000 2.272 244 N HA -0.149 4.593 4.740 0.004 0.000 0.185 244 N C 1.224 176.722 175.510 -0.021 0.000 1.014 244 N CA 1.500 54.560 53.050 0.018 0.000 0.870 244 N CB -0.182 38.337 38.487 0.054 0.000 0.975 244 N HN 0.666 nan 8.380 nan 0.000 0.433 245 Q N -0.025 119.768 119.800 -0.012 0.000 2.472 245 Q HA 0.261 4.603 4.340 0.004 0.000 0.208 245 Q C 0.838 176.819 176.000 -0.032 0.000 0.958 245 Q CA 0.356 56.145 55.803 -0.023 0.000 0.932 245 Q CB 0.060 28.791 28.738 -0.012 0.000 1.007 245 Q HN 0.386 nan 8.270 nan 0.000 0.508 246 G N -0.004 108.779 108.800 -0.028 0.000 2.661 246 G HA2 -0.226 3.736 3.960 0.004 0.000 0.685 246 G HA3 -0.226 3.736 3.960 0.004 0.000 0.685 246 G C -0.926 173.967 174.900 -0.011 0.000 1.298 246 G CA -0.446 44.639 45.100 -0.025 0.000 0.855 246 G HN 0.170 nan 8.290 nan 0.000 0.560 247 K N 0.000 120.396 120.400 -0.007 0.000 2.780 247 K HA 0.000 4.322 4.320 0.004 0.000 0.191 247 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 247 K CB 0.000 32.501 32.500 0.002 0.000 1.064 247 K HN 0.000 nan 8.250 nan 0.000 0.543