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 3ih5_1_D DATA FIRST_RESID 0 DATA SEQUENCE ANNLFVYCEI EEGIVADVSL ELLTKGRSLA NELNCQLEAV VAGTGLKEIE DATA SEQUENCE KQILPYGVDK LHVFDAEGLY PYTSLPHTSI LVNLFKEEQP QICLXGATVI DATA SEQUENCE GRDLGPRVSS ALTSGLTADC TSLEIGDHED KKEGKVYKNL LYQIRPAFGG DATA SEQUENCE NIVATIVNPE HRPQXATVRE GVXKKEIVSP AYQGEVIRHD VKKYVADTDY DATA SEQUENCE VVKVI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.630 177.584 0.077 0.000 1.274 0 A CA 0.000 52.075 52.037 0.064 0.000 0.836 0 A CB 0.000 19.030 19.000 0.049 0.000 0.831 1 N N 2.151 120.893 118.700 0.069 0.000 2.524 1 N HA 0.437 5.177 4.740 -0.000 0.000 0.261 1 N C -1.413 174.147 175.510 0.083 0.000 0.998 1 N CA -0.449 52.645 53.050 0.074 0.000 0.915 1 N CB 0.805 39.321 38.487 0.050 0.000 1.187 1 N HN 0.408 nan 8.380 nan 0.000 0.507 2 N N 1.058 119.839 118.700 0.134 0.000 2.725 2 N HA 0.435 5.175 4.740 -0.000 0.000 0.312 2 N C -0.673 174.922 175.510 0.142 0.000 1.295 2 N CA -0.564 52.555 53.050 0.114 0.000 0.914 2 N CB 1.490 40.020 38.487 0.071 0.000 1.177 2 N HN 0.457 nan 8.380 nan 0.000 0.601 3 L N 1.017 122.283 121.223 0.072 0.000 2.280 3 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 3 L C -1.289 175.612 176.870 0.052 0.000 1.023 3 L CA -0.502 54.388 54.840 0.082 0.000 0.819 3 L CB 0.230 42.308 42.059 0.032 0.000 1.212 3 L HN 0.257 nan 8.230 nan 0.000 0.420 4 F N 3.874 123.787 119.950 -0.062 0.000 2.432 4 F HA 0.602 5.129 4.527 -0.000 0.000 0.329 4 F C -0.038 175.807 175.800 0.075 0.000 1.076 4 F CA -0.451 57.548 58.000 -0.002 0.000 1.018 4 F CB 2.069 40.995 39.000 -0.124 0.000 1.201 4 F HN 0.035 nan 8.300 nan 0.000 0.489 5 V N 2.944 123.017 119.914 0.265 0.000 2.577 5 V HA 0.184 4.304 4.120 -0.000 0.000 0.303 5 V C -1.268 175.009 176.094 0.305 0.000 1.042 5 V CA -1.091 61.347 62.300 0.229 0.000 0.872 5 V CB 1.640 33.521 31.823 0.097 0.000 0.998 5 V HN 0.551 nan 8.190 nan 0.000 0.423 6 Y N 4.517 124.937 120.300 0.201 0.000 2.393 6 Y HA 0.354 4.904 4.550 -0.000 0.000 0.338 6 Y C 0.211 176.177 175.900 0.110 0.000 1.029 6 Y CA -0.359 57.844 58.100 0.171 0.000 1.239 6 Y CB 0.659 39.203 38.460 0.139 0.000 1.170 6 Y HN 0.655 nan 8.280 nan 0.000 0.515 7 C N 7.665 126.716 119.300 -0.415 0.000 2.246 7 C HA 0.234 4.694 4.460 -0.000 0.000 0.329 7 C C 0.310 174.968 174.990 -0.553 0.000 1.221 7 C CA -0.884 57.928 59.018 -0.344 0.000 1.697 7 C CB -0.962 26.681 27.740 -0.162 0.000 2.312 7 C HN 0.833 nan 8.230 nan 0.000 0.509 8 E N 2.923 122.920 120.200 -0.339 0.000 2.354 8 E HA 0.373 4.723 4.350 -0.000 0.000 0.269 8 E C -0.798 175.766 176.600 -0.059 0.000 1.036 8 E CA -0.180 56.115 56.400 -0.174 0.000 0.876 8 E CB 0.612 30.309 29.700 -0.005 0.000 1.009 8 E HN 0.590 nan 8.360 nan 0.000 0.416 9 I N 3.821 124.418 120.570 0.045 0.000 2.466 9 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 9 I C -0.891 175.352 176.117 0.211 0.000 1.026 9 I CA -0.426 60.933 61.300 0.099 0.000 1.078 9 I CB 1.857 39.926 38.000 0.115 0.000 1.249 9 I HN 0.706 nan 8.210 nan 0.000 0.429 10 E N 6.175 126.463 120.200 0.147 0.000 2.263 10 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 10 E C -0.561 176.098 176.600 0.099 0.000 0.884 10 E CA -0.274 56.251 56.400 0.208 0.000 0.766 10 E CB 1.216 30.996 29.700 0.133 0.000 1.196 10 E HN 0.600 nan 8.360 nan 0.000 0.416 11 E N 2.600 122.856 120.200 0.094 0.000 2.440 11 E HA -0.322 4.028 4.350 -0.000 0.000 0.246 11 E C 0.565 177.106 176.600 -0.098 0.000 1.165 11 E CA 0.743 57.127 56.400 -0.025 0.000 0.726 11 E CB -1.364 28.358 29.700 0.037 0.000 1.271 11 E HN 1.062 nan 8.360 nan 0.000 0.397 12 G N -1.015 107.679 108.800 -0.177 0.000 2.199 12 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 12 G C 0.128 174.993 174.900 -0.058 0.000 0.982 12 G CA 0.304 45.325 45.100 -0.132 0.000 0.632 12 G HN 0.248 nan 8.290 nan 0.000 0.529 13 I N 1.314 121.867 120.570 -0.028 0.000 2.378 13 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 13 I C 0.775 176.891 176.117 -0.003 0.000 0.992 13 I CA -1.000 60.295 61.300 -0.008 0.000 1.154 13 I CB 1.971 39.972 38.000 0.001 0.000 1.315 13 I HN -0.062 nan 8.210 nan 0.000 0.448 14 V N 6.268 126.175 119.914 -0.010 0.000 2.493 14 V HA 0.190 4.310 4.120 -0.000 0.000 0.292 14 V C 1.013 177.086 176.094 -0.034 0.000 1.016 14 V CA -0.342 61.940 62.300 -0.029 0.000 1.097 14 V CB 0.164 31.963 31.823 -0.040 0.000 0.947 14 V HN 0.893 nan 8.190 nan 0.000 0.479 15 A N 4.173 126.971 122.820 -0.036 0.000 2.466 15 A HA 0.132 4.452 4.320 -0.000 0.000 0.238 15 A C 1.204 178.754 177.584 -0.057 0.000 1.074 15 A CA -0.220 51.798 52.037 -0.032 0.000 0.774 15 A CB 0.008 18.994 19.000 -0.022 0.000 1.015 15 A HN 0.880 nan 8.150 nan 0.000 0.498 16 D N 0.603 120.976 120.400 -0.045 0.000 2.144 16 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 16 D C 2.026 178.280 176.300 -0.077 0.000 0.984 16 D CA 1.683 55.646 54.000 -0.061 0.000 0.834 16 D CB -0.337 40.443 40.800 -0.033 0.000 0.955 16 D HN 0.282 nan 8.370 nan 0.000 0.465 17 V N 0.682 120.564 119.914 -0.052 0.000 2.332 17 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 17 V C 2.434 178.491 176.094 -0.063 0.000 1.055 17 V CA 1.747 64.020 62.300 -0.045 0.000 1.038 17 V CB -0.762 31.048 31.823 -0.022 0.000 0.651 17 V HN 0.120 nan 8.190 nan 0.000 0.450 18 S N 0.641 116.297 115.700 -0.073 0.000 2.356 18 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 18 S C 1.909 176.407 174.600 -0.170 0.000 1.032 18 S CA 1.691 59.837 58.200 -0.090 0.000 1.005 18 S CB -0.441 62.699 63.200 -0.100 0.000 0.867 18 S HN 0.529 nan 8.310 nan 0.000 0.449 19 L N 1.173 122.240 121.223 -0.261 0.000 2.141 19 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 19 L C 2.431 179.052 176.870 -0.415 0.000 1.094 19 L CA 1.115 55.634 54.840 -0.535 0.000 0.763 19 L CB -0.654 40.995 42.059 -0.683 0.000 0.908 19 L HN 0.314 nan 8.230 nan 0.000 0.437 20 E N 0.428 120.502 120.200 -0.211 0.000 2.150 20 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 20 E C 2.300 178.850 176.600 -0.084 0.000 0.985 20 E CA 0.932 57.264 56.400 -0.114 0.000 0.814 20 E CB -0.065 29.597 29.700 -0.064 0.000 0.752 20 E HN 0.469 nan 8.360 nan 0.000 0.466 21 L N 0.526 121.700 121.223 -0.082 0.000 2.240 21 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 21 L C 2.248 179.089 176.870 -0.048 0.000 1.106 21 L CA 0.409 55.224 54.840 -0.041 0.000 0.793 21 L CB -0.170 41.884 42.059 -0.008 0.000 0.927 21 L HN 0.152 nan 8.230 nan 0.000 0.446 22 L N -0.699 120.464 121.223 -0.100 0.000 2.083 22 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 22 L C 2.578 179.423 176.870 -0.042 0.000 1.083 22 L CA 1.455 56.245 54.840 -0.084 0.000 0.752 22 L CB -0.946 41.028 42.059 -0.143 0.000 0.899 22 L HN 0.279 nan 8.230 nan 0.000 0.433 23 T N -0.833 113.697 114.554 -0.041 0.000 2.737 23 T HA -0.194 4.156 4.350 -0.000 0.000 0.265 23 T C 1.927 176.627 174.700 0.001 0.000 1.038 23 T CA 1.367 63.478 62.100 0.020 0.000 1.144 23 T CB -0.111 68.783 68.868 0.044 0.000 0.866 23 T HN 0.053 nan 8.240 nan 0.000 0.434 24 K N 1.418 121.812 120.400 -0.009 0.000 2.097 24 K HA 0.032 4.352 4.320 -0.000 0.000 0.206 24 K C 2.355 178.953 176.600 -0.004 0.000 1.049 24 K CA 1.561 57.846 56.287 -0.004 0.000 0.933 24 K CB -1.067 31.431 32.500 -0.002 0.000 0.717 24 K HN 0.307 nan 8.250 nan 0.000 0.442 25 G N 0.754 109.549 108.800 -0.007 0.000 2.446 25 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 25 G C 1.704 176.595 174.900 -0.015 0.000 1.168 25 G CA 0.654 45.751 45.100 -0.005 0.000 0.771 25 G HN 0.189 nan 8.290 nan 0.000 0.551 26 R N 0.957 121.442 120.500 -0.025 0.000 2.091 26 R HA -0.011 4.329 4.340 -0.000 0.000 0.238 26 R C 2.907 179.196 176.300 -0.018 0.000 1.136 26 R CA 1.524 57.602 56.100 -0.036 0.000 0.959 26 R CB -1.071 29.196 30.300 -0.055 0.000 0.856 26 R HN 0.338 nan 8.270 nan 0.000 0.437 27 S N 0.818 116.512 115.700 -0.010 0.000 2.356 27 S HA -0.091 4.379 4.470 -0.000 0.000 0.223 27 S C 2.042 176.639 174.600 -0.006 0.000 1.032 27 S CA 1.315 59.512 58.200 -0.005 0.000 1.005 27 S CB -0.221 62.977 63.200 -0.003 0.000 0.867 27 S HN 0.235 nan 8.310 nan 0.000 0.449 28 L N 1.172 122.392 121.223 -0.006 0.000 1.994 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 28 L C 2.816 179.684 176.870 -0.004 0.000 1.071 28 L CA 1.250 56.086 54.840 -0.007 0.000 0.745 28 L CB -0.756 41.302 42.059 -0.002 0.000 0.892 28 L HN 0.312 nan 8.230 nan 0.000 0.431 29 A N 0.282 123.101 122.820 -0.002 0.000 1.948 29 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 29 A C 2.050 179.637 177.584 0.005 0.000 1.177 29 A CA 2.252 54.290 52.037 0.001 0.000 0.636 29 A CB -0.687 18.310 19.000 -0.005 0.000 0.815 29 A HN 0.474 nan 8.150 nan 0.000 0.449 30 N N -0.467 118.235 118.700 0.003 0.000 2.120 30 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 30 N C 1.697 177.209 175.510 0.003 0.000 1.024 30 N CA 1.614 54.669 53.050 0.008 0.000 0.852 30 N CB -0.407 38.084 38.487 0.008 0.000 1.003 30 N HN 0.779 nan 8.380 nan 0.000 0.424 31 E N 0.366 120.564 120.200 -0.004 0.000 2.152 31 E HA 0.013 4.363 4.350 -0.000 0.000 0.192 31 E C 1.591 178.186 176.600 -0.008 0.000 0.983 31 E CA 0.473 56.867 56.400 -0.010 0.000 0.818 31 E CB 0.014 29.701 29.700 -0.022 0.000 0.758 31 E HN 0.270 nan 8.360 nan 0.000 0.467 32 L N 0.647 121.868 121.223 -0.003 0.000 2.478 32 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 32 L C 0.205 177.081 176.870 0.010 0.000 1.140 32 L CA -0.016 54.827 54.840 0.004 0.000 0.842 32 L CB -0.218 41.846 42.059 0.009 0.000 0.953 32 L HN 0.155 nan 8.230 nan 0.000 0.452 33 N N 0.324 119.030 118.700 0.010 0.000 2.725 33 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 33 N C -0.292 175.229 175.510 0.019 0.000 1.031 33 N CA 1.108 54.167 53.050 0.015 0.000 0.720 33 N CB -1.532 36.962 38.487 0.013 0.000 0.930 33 N HN 0.575 nan 8.380 nan 0.000 0.543 34 C N -2.312 117.000 119.300 0.020 0.000 3.235 34 C HA 0.700 5.160 4.460 -0.000 0.000 0.351 34 C C 0.282 175.284 174.990 0.020 0.000 1.520 34 C CA -0.943 58.089 59.018 0.024 0.000 1.474 34 C CB 1.454 29.210 27.740 0.028 0.000 2.019 34 C HN 0.354 nan 8.230 nan 0.000 0.446 35 Q N 0.250 120.059 119.800 0.016 0.000 2.193 35 Q HA 0.629 4.969 4.340 -0.000 0.000 0.246 35 Q C -1.161 174.818 176.000 -0.035 0.000 0.959 35 Q CA -0.634 55.171 55.803 0.004 0.000 0.904 35 Q CB 1.753 30.495 28.738 0.007 0.000 1.238 35 Q HN 0.652 nan 8.270 nan 0.000 0.469 36 L N 1.292 122.486 121.223 -0.047 0.000 2.265 36 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 36 L C -0.897 175.877 176.870 -0.160 0.000 1.033 36 L CA 0.363 55.147 54.840 -0.094 0.000 0.814 36 L CB 0.770 42.784 42.059 -0.075 0.000 1.203 36 L HN 0.526 nan 8.230 nan 0.000 0.423 37 E N 3.938 123.934 120.200 -0.340 0.000 2.235 37 E HA 0.850 5.200 4.350 -0.000 0.000 0.265 37 E C -1.126 175.274 176.600 -0.332 0.000 0.940 37 E CA -1.147 54.968 56.400 -0.475 0.000 0.819 37 E CB 1.985 31.046 29.700 -1.064 0.000 1.206 37 E HN 0.737 nan 8.360 nan 0.000 0.409 38 A N 1.056 123.842 122.820 -0.056 0.000 2.515 38 A HA 0.678 4.998 4.320 -0.000 0.000 0.296 38 A C -1.242 176.547 177.584 0.342 0.000 1.094 38 A CA -0.630 51.487 52.037 0.133 0.000 0.718 38 A CB 1.612 20.654 19.000 0.070 0.000 1.307 38 A HN 0.284 nan 8.150 nan 0.000 0.408 39 V N 0.563 120.686 119.914 0.349 0.000 2.656 39 V HA 0.690 4.810 4.120 -0.000 0.000 0.307 39 V C -0.716 175.492 176.094 0.190 0.000 1.051 39 V CA -0.544 61.992 62.300 0.394 0.000 0.893 39 V CB 1.581 33.684 31.823 0.468 0.000 0.999 39 V HN 0.773 nan 8.190 nan 0.000 0.426 40 V N 2.497 122.547 119.914 0.226 0.000 2.760 40 V HA 0.923 5.043 4.120 -0.000 0.000 0.309 40 V C -0.144 176.071 176.094 0.202 0.000 1.077 40 V CA -0.555 61.806 62.300 0.102 0.000 0.910 40 V CB 1.968 33.832 31.823 0.068 0.000 1.008 40 V HN 1.091 nan 8.190 nan 0.000 0.424 41 A N 2.516 125.414 122.820 0.131 0.000 2.374 41 A HA 1.050 5.370 4.320 -0.000 0.000 0.305 41 A C -0.011 177.686 177.584 0.189 0.000 1.053 41 A CA 0.131 52.223 52.037 0.091 0.000 0.726 41 A CB 1.836 20.657 19.000 -0.298 0.000 1.229 41 A HN 1.664 nan 8.150 nan 0.000 0.431 42 G N -0.109 108.799 108.800 0.181 0.000 2.427 42 G HA2 0.579 4.539 3.960 -0.000 0.000 0.306 42 G HA3 0.579 4.539 3.960 -0.000 0.000 0.306 42 G C -0.994 173.999 174.900 0.155 0.000 1.280 42 G CA -0.104 45.135 45.100 0.231 0.000 0.837 42 G HN 0.872 nan 8.290 nan 0.000 0.482 43 T N -0.207 114.408 114.554 0.101 0.000 2.888 43 T HA 0.584 4.934 4.350 -0.000 0.000 0.284 43 T C 0.725 175.417 174.700 -0.014 0.000 1.017 43 T CA 0.827 62.959 62.100 0.054 0.000 1.022 43 T CB 1.300 70.211 68.868 0.072 0.000 1.013 43 T HN 2.327 nan 8.240 nan 0.000 0.465 44 G N 2.105 110.905 108.800 0.000 0.000 2.370 44 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.295 44 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.295 44 G C 0.097 174.983 174.900 -0.023 0.000 1.045 44 G CA -0.322 44.768 45.100 -0.016 0.000 1.199 44 G HN 0.744 nan 8.290 nan 0.000 0.513 45 L N -0.378 120.841 121.223 -0.006 0.000 3.094 45 L HA 0.290 4.630 4.340 -0.000 0.000 0.254 45 L C 2.123 178.989 176.870 -0.007 0.000 1.298 45 L CA -0.420 54.416 54.840 -0.005 0.000 1.050 45 L CB 0.223 42.290 42.059 0.013 0.000 1.420 45 L HN 0.271 nan 8.230 nan 0.000 0.548 46 K N 0.837 121.231 120.400 -0.010 0.000 2.044 46 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 46 K C 1.389 177.982 176.600 -0.012 0.000 1.049 46 K CA 1.641 57.921 56.287 -0.012 0.000 0.927 46 K CB 0.145 32.639 32.500 -0.011 0.000 0.713 46 K HN 0.358 nan 8.250 nan 0.000 0.443 47 E N -0.163 120.031 120.200 -0.010 0.000 2.476 47 E HA 0.004 4.354 4.350 -0.000 0.000 0.196 47 E C 1.258 177.857 176.600 -0.002 0.000 1.029 47 E CA -0.202 56.193 56.400 -0.007 0.000 0.896 47 E CB 0.304 30.000 29.700 -0.007 0.000 1.012 47 E HN 0.150 nan 8.360 nan 0.000 0.475 48 I N 2.702 123.271 120.570 -0.002 0.000 2.300 48 I HA -0.334 3.835 4.170 -0.000 0.000 0.252 48 I C 1.972 178.098 176.117 0.015 0.000 1.119 48 I CA 1.744 63.047 61.300 0.005 0.000 1.384 48 I CB -0.048 37.956 38.000 0.008 0.000 1.062 48 I HN 0.140 nan 8.210 nan 0.000 0.426 49 E N -0.033 120.174 120.200 0.011 0.000 2.219 49 E HA -0.304 4.046 4.350 -0.000 0.000 0.198 49 E C 1.992 178.610 176.600 0.030 0.000 0.998 49 E CA 1.466 57.877 56.400 0.018 0.000 0.818 49 E CB -0.563 29.140 29.700 0.006 0.000 0.741 49 E HN 0.503 nan 8.360 nan 0.000 0.477 50 K N 0.615 121.029 120.400 0.023 0.000 2.211 50 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 50 K C 2.145 178.771 176.600 0.044 0.000 1.050 50 K CA 1.333 57.635 56.287 0.025 0.000 0.945 50 K CB 0.019 32.527 32.500 0.013 0.000 0.732 50 K HN 0.237 nan 8.250 nan 0.000 0.451 51 Q N -0.192 119.643 119.800 0.058 0.000 2.331 51 Q HA 0.049 4.389 4.340 -0.000 0.000 0.203 51 Q C 1.643 177.749 176.000 0.177 0.000 0.944 51 Q CA 0.719 56.582 55.803 0.101 0.000 0.892 51 Q CB 0.325 29.102 28.738 0.065 0.000 0.983 51 Q HN 0.319 nan 8.270 nan 0.000 0.482 52 I N -0.612 120.037 120.570 0.130 0.000 3.136 52 I HA -0.116 4.054 4.170 -0.000 0.000 0.262 52 I C 1.805 178.018 176.117 0.160 0.000 1.132 52 I CA 0.243 61.632 61.300 0.150 0.000 1.450 52 I CB 0.095 38.134 38.000 0.066 0.000 1.315 52 I HN 0.063 nan 8.210 nan 0.000 0.460 53 L N 1.327 122.608 121.223 0.096 0.000 2.081 53 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 53 L C -0.515 176.388 176.870 0.056 0.000 1.080 53 L CA 1.646 56.541 54.840 0.093 0.000 0.754 53 L CB -1.933 40.192 42.059 0.110 0.000 0.893 53 L HN 0.188 nan 8.230 nan 0.000 0.433 54 P HA -0.184 nan 4.420 nan 0.000 0.223 54 P C 0.888 178.004 177.300 -0.308 0.000 1.144 54 P CA 1.371 64.391 63.100 -0.133 0.000 0.783 54 P CB -0.094 31.457 31.700 -0.248 0.000 0.771 55 Y N -1.477 118.739 120.300 -0.139 0.000 2.529 55 Y HA 0.270 4.820 4.550 -0.000 0.000 0.290 55 Y C 1.750 177.440 175.900 -0.350 0.000 1.177 55 Y CA 0.749 58.741 58.100 -0.180 0.000 1.305 55 Y CB -0.380 38.011 38.460 -0.115 0.000 1.047 55 Y HN 0.002 nan 8.280 nan 0.000 0.522 56 G N -0.291 108.154 108.800 -0.590 0.000 2.141 56 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.164 56 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.164 56 G C -0.436 173.958 174.900 -0.843 0.000 1.009 56 G CA -0.233 44.065 45.100 -1.338 0.000 0.677 56 G HN 0.041 nan 8.290 nan 0.000 0.508 57 V N 1.522 121.212 119.914 -0.374 0.000 2.439 57 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 57 V C 1.187 177.353 176.094 0.120 0.000 1.040 57 V CA 0.405 62.658 62.300 -0.078 0.000 1.002 57 V CB 1.262 33.074 31.823 -0.017 0.000 1.000 57 V HN 0.306 nan 8.190 nan 0.000 0.477 58 D N 3.358 123.822 120.400 0.108 0.000 2.249 58 D HA 0.049 4.689 4.640 -0.000 0.000 0.205 58 D C 0.779 177.096 176.300 0.028 0.000 0.962 58 D CA 1.012 55.093 54.000 0.136 0.000 0.860 58 D CB 0.509 41.362 40.800 0.089 0.000 0.955 58 D HN 0.478 nan 8.370 nan 0.000 0.505 59 K N 0.174 120.553 120.400 -0.036 0.000 2.535 59 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 59 K C -1.995 174.521 176.600 -0.139 0.000 0.942 59 K CA -0.723 55.495 56.287 -0.116 0.000 0.798 59 K CB 1.954 34.376 32.500 -0.131 0.000 1.267 59 K HN -0.156 nan 8.250 nan 0.000 0.434 60 L N 4.597 125.716 121.223 -0.174 0.000 2.342 60 L HA 0.408 4.748 4.340 -0.000 0.000 0.276 60 L C -1.389 175.413 176.870 -0.113 0.000 0.997 60 L CA -0.210 54.590 54.840 -0.068 0.000 0.838 60 L CB 1.017 43.067 42.059 -0.015 0.000 1.224 60 L HN 0.666 nan 8.230 nan 0.000 0.416 61 H N 4.986 124.153 119.070 0.162 0.000 2.604 61 H HA 0.447 5.003 4.556 -0.000 0.000 0.306 61 H C -0.830 174.585 175.328 0.146 0.000 1.075 61 H CA -0.586 55.601 56.048 0.231 0.000 1.357 61 H CB 1.627 31.656 29.762 0.446 0.000 1.426 61 H HN 0.363 nan 8.280 nan 0.000 0.470 62 V N 5.809 125.748 119.914 0.041 0.000 2.409 62 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 62 V C -0.467 175.507 176.094 -0.202 0.000 1.020 62 V CA -0.592 61.711 62.300 0.004 0.000 0.848 62 V CB 0.740 32.548 31.823 -0.025 0.000 0.990 62 V HN 0.543 nan 8.190 nan 0.000 0.430 63 F N 3.125 123.104 119.950 0.049 0.000 2.375 63 F HA 0.522 5.049 4.527 -0.000 0.000 0.361 63 F C 0.053 175.856 175.800 0.006 0.000 1.117 63 F CA -0.512 57.490 58.000 0.003 0.000 1.037 63 F CB 1.549 40.495 39.000 -0.091 0.000 1.192 63 F HN 0.389 nan 8.300 nan 0.000 0.452 64 D N 3.382 123.865 120.400 0.139 0.000 2.505 64 D HA 0.686 5.326 4.640 -0.000 0.000 0.250 64 D C -1.263 175.093 176.300 0.093 0.000 1.164 64 D CA -0.138 53.920 54.000 0.096 0.000 0.870 64 D CB 1.551 42.381 40.800 0.050 0.000 1.160 64 D HN 0.657 nan 8.370 nan 0.000 0.549 65 A N 3.223 126.103 122.820 0.099 0.000 2.606 65 A HA 0.435 4.755 4.320 -0.000 0.000 0.293 65 A C 0.677 178.317 177.584 0.093 0.000 1.082 65 A CA -0.501 51.589 52.037 0.088 0.000 0.685 65 A CB 1.613 20.668 19.000 0.091 0.000 1.284 65 A HN 0.374 nan 8.150 nan 0.000 0.408 66 E N 0.909 121.157 120.200 0.080 0.000 2.085 66 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 66 E C 1.565 178.227 176.600 0.103 0.000 0.994 66 E CA 2.369 58.820 56.400 0.086 0.000 0.801 66 E CB -0.238 29.501 29.700 0.066 0.000 0.743 66 E HN 0.823 nan 8.360 nan 0.000 0.453 67 G N -0.536 108.314 108.800 0.083 0.000 3.327 67 G HA2 0.092 4.052 3.960 -0.000 0.000 0.240 67 G HA3 0.092 4.052 3.960 -0.000 0.000 0.240 67 G C 0.737 175.689 174.900 0.086 0.000 1.222 67 G CA -0.208 44.934 45.100 0.072 0.000 0.871 67 G HN 0.240 nan 8.290 nan 0.000 0.525 68 L N -0.928 120.378 121.223 0.138 0.000 2.640 68 L HA 0.403 4.743 4.340 -0.000 0.000 0.230 68 L C -0.156 176.930 176.870 0.360 0.000 1.123 68 L CA -0.165 54.794 54.840 0.198 0.000 0.900 68 L CB 0.275 42.394 42.059 0.100 0.000 1.146 68 L HN 0.226 nan 8.230 nan 0.000 0.484 69 Y N 0.921 121.303 120.300 0.137 0.000 2.433 69 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 69 Y C -2.406 173.538 175.900 0.073 0.000 1.026 69 Y CA -2.167 56.006 58.100 0.121 0.000 1.037 69 Y CB 1.623 40.147 38.460 0.106 0.000 1.245 69 Y HN -0.134 nan 8.280 nan 0.000 0.443 70 P HA 0.084 nan 4.420 nan 0.000 0.275 70 P C -1.358 175.725 177.300 -0.362 0.000 1.266 70 P CA -0.202 62.285 63.100 -1.022 0.000 0.793 70 P CB 0.388 31.677 31.700 -0.684 0.000 1.074 71 Y N 1.009 121.048 120.300 -0.435 0.000 2.811 71 Y HA 0.228 4.778 4.550 -0.000 0.000 0.334 71 Y C 0.195 175.885 175.900 -0.351 0.000 1.247 71 Y CA 0.721 58.523 58.100 -0.496 0.000 1.526 71 Y CB -0.087 38.091 38.460 -0.471 0.000 1.284 71 Y HN 0.419 nan 8.280 nan 0.000 0.586 72 T N 1.407 115.347 114.554 -1.023 0.000 2.909 72 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 72 T C 0.557 174.688 174.700 -0.949 0.000 1.073 72 T CA -0.406 61.263 62.100 -0.718 0.000 0.999 72 T CB 1.475 70.146 68.868 -0.328 0.000 1.098 72 T HN 0.590 nan 8.240 nan 0.000 0.477 73 S N 1.208 116.565 115.700 -0.572 0.000 2.359 73 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 73 S C 1.939 176.354 174.600 -0.308 0.000 1.035 73 S CA 1.193 59.167 58.200 -0.377 0.000 1.018 73 S CB -0.642 62.465 63.200 -0.155 0.000 0.876 73 S HN 0.655 nan 8.310 nan 0.000 0.448 74 L N 1.158 122.203 121.223 -0.297 0.000 2.023 74 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 74 L C -0.729 176.026 176.870 -0.191 0.000 1.073 74 L CA 1.160 55.852 54.840 -0.247 0.000 0.745 74 L CB -1.984 39.882 42.059 -0.322 0.000 0.900 74 L HN 0.210 nan 8.230 nan 0.000 0.435 75 P HA -0.164 nan 4.420 nan 0.000 0.214 75 P C 1.500 178.702 177.300 -0.164 0.000 1.163 75 P CA 1.502 64.525 63.100 -0.129 0.000 0.883 75 P CB -0.171 31.484 31.700 -0.074 0.000 0.788 76 H N -1.337 117.550 119.070 -0.305 0.000 2.421 76 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 76 H C 1.637 176.797 175.328 -0.280 0.000 1.087 76 H CA 1.547 57.436 56.048 -0.264 0.000 1.330 76 H CB -0.494 29.142 29.762 -0.209 0.000 1.388 76 H HN 0.157 nan 8.280 nan 0.000 0.526 77 T N 0.224 114.691 114.554 -0.144 0.000 2.770 77 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 77 T C 2.374 176.950 174.700 -0.207 0.000 1.039 77 T CA 1.268 63.261 62.100 -0.179 0.000 1.142 77 T CB -0.157 68.625 68.868 -0.143 0.000 0.868 77 T HN 0.345 nan 8.240 nan 0.000 0.435 78 S N 1.899 117.493 115.700 -0.177 0.000 2.359 78 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 78 S C 2.034 176.521 174.600 -0.188 0.000 1.039 78 S CA 1.145 59.255 58.200 -0.149 0.000 1.042 78 S CB -0.687 62.451 63.200 -0.104 0.000 0.915 78 S HN 0.381 nan 8.310 nan 0.000 0.439 79 I N 1.852 122.251 120.570 -0.284 0.000 2.068 79 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 79 I C 2.321 178.130 176.117 -0.514 0.000 1.046 79 I CA 1.432 62.440 61.300 -0.486 0.000 1.306 79 I CB -0.519 36.954 38.000 -0.879 0.000 1.023 79 I HN 0.241 nan 8.210 nan 0.000 0.399 80 L N -0.124 120.752 121.223 -0.578 0.000 2.127 80 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 80 L C 2.559 178.942 176.870 -0.812 0.000 1.089 80 L CA 1.186 55.505 54.840 -0.870 0.000 0.757 80 L CB -0.786 40.737 42.059 -0.893 0.000 0.899 80 L HN 0.200 nan 8.230 nan 0.000 0.434 81 V N -0.050 119.608 119.914 -0.426 0.000 2.283 81 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 81 V C 2.276 178.302 176.094 -0.113 0.000 1.039 81 V CA 1.639 63.799 62.300 -0.232 0.000 1.016 81 V CB -0.598 31.133 31.823 -0.153 0.000 0.650 81 V HN 0.465 nan 8.190 nan 0.000 0.449 82 N N 0.223 118.879 118.700 -0.073 0.000 2.120 82 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 82 N C 1.734 177.319 175.510 0.126 0.000 1.024 82 N CA 1.392 54.456 53.050 0.023 0.000 0.852 82 N CB -0.485 38.026 38.487 0.040 0.000 1.003 82 N HN 0.358 nan 8.380 nan 0.000 0.424 83 L N 0.269 121.577 121.223 0.143 0.000 2.083 83 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 83 L C 1.711 178.680 176.870 0.165 0.000 1.083 83 L CA 1.493 56.434 54.840 0.168 0.000 0.752 83 L CB -0.581 41.449 42.059 -0.048 0.000 0.899 83 L HN -0.035 nan 8.230 nan 0.000 0.433 84 F N -0.049 119.779 119.950 -0.204 0.000 2.367 84 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 84 F C 2.315 178.014 175.800 -0.168 0.000 1.094 84 F CA 0.599 58.424 58.000 -0.291 0.000 1.409 84 F CB -0.771 38.059 39.000 -0.283 0.000 1.064 84 F HN 0.136 nan 8.300 nan 0.000 0.528 85 K N 0.298 120.753 120.400 0.091 0.000 2.057 85 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 85 K C 1.891 178.513 176.600 0.037 0.000 1.050 85 K CA 1.474 57.783 56.287 0.038 0.000 0.935 85 K CB -0.137 32.373 32.500 0.017 0.000 0.715 85 K HN 0.287 nan 8.250 nan 0.000 0.439 86 E N 0.666 120.906 120.200 0.066 0.000 2.017 86 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 86 E C 1.972 178.620 176.600 0.080 0.000 0.997 86 E CA 0.949 57.401 56.400 0.086 0.000 0.804 86 E CB 0.060 29.849 29.700 0.149 0.000 0.757 86 E HN 0.217 nan 8.360 nan 0.000 0.448 87 E N 0.469 120.707 120.200 0.064 0.000 2.208 87 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 87 E C 0.133 176.731 176.600 -0.004 0.000 0.988 87 E CA 0.324 56.762 56.400 0.062 0.000 0.828 87 E CB 0.086 29.814 29.700 0.046 0.000 0.763 87 E HN 0.205 nan 8.360 nan 0.000 0.478 88 Q N -0.240 119.513 119.800 -0.078 0.000 2.459 88 Q HA -0.147 4.193 4.340 -0.000 0.000 0.322 88 Q C -2.291 173.642 176.000 -0.112 0.000 1.427 88 Q CA 0.480 56.235 55.803 -0.079 0.000 0.861 88 Q CB -1.911 26.821 28.738 -0.011 0.000 1.137 88 Q HN 0.271 nan 8.270 nan 0.000 0.394 89 P HA -0.083 nan 4.420 nan 0.000 0.269 89 P C 0.829 178.060 177.300 -0.115 0.000 1.209 89 P CA 0.251 63.223 63.100 -0.214 0.000 0.776 89 P CB 0.381 31.686 31.700 -0.657 0.000 0.876 90 Q N 1.531 121.321 119.800 -0.016 0.000 2.398 90 Q HA 0.170 4.510 4.340 -0.000 0.000 0.204 90 Q C 0.131 176.126 176.000 -0.008 0.000 0.932 90 Q CA 0.881 56.682 55.803 -0.003 0.000 0.916 90 Q CB 0.106 28.861 28.738 0.028 0.000 1.024 90 Q HN 0.374 nan 8.270 nan 0.000 0.504 91 I N 0.215 120.778 120.570 -0.011 0.000 2.752 91 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 91 I C -1.657 174.461 176.117 0.001 0.000 1.219 91 I CA -1.215 60.089 61.300 0.006 0.000 1.030 91 I CB 2.695 40.716 38.000 0.035 0.000 1.259 91 I HN 0.102 nan 8.210 nan 0.000 0.423 92 C N 7.181 126.496 119.300 0.024 0.000 2.431 92 C HA 0.725 5.185 4.460 -0.000 0.000 0.321 92 C C -0.629 174.439 174.990 0.131 0.000 1.202 92 C CA -0.344 58.734 59.018 0.100 0.000 1.398 92 C CB 0.208 28.041 27.740 0.154 0.000 2.047 92 C HN 0.709 nan 8.230 nan 0.000 0.465 96 A N 2.016 124.838 122.820 0.004 0.000 2.899 96 A HA 0.594 4.914 4.320 -0.000 0.000 0.287 96 A C 1.123 178.694 177.584 -0.022 0.000 1.715 96 A CA 0.922 52.952 52.037 -0.011 0.000 1.393 96 A CB -0.887 18.107 19.000 -0.009 0.000 1.070 96 A HN 1.788 nan 8.150 nan 0.000 0.587 97 T N -2.695 111.837 114.554 -0.036 0.000 2.762 97 T HA 0.424 4.774 4.350 -0.000 0.000 0.272 97 T C 1.094 175.748 174.700 -0.078 0.000 0.982 97 T CA 0.098 62.169 62.100 -0.049 0.000 1.013 97 T CB 0.534 69.372 68.868 -0.049 0.000 1.309 97 T HN 0.143 nan 8.240 nan 0.000 0.572 98 V N 0.433 120.294 119.914 -0.089 0.000 2.343 98 V HA -0.074 4.046 4.120 -0.000 0.000 0.247 98 V C 2.566 178.548 176.094 -0.187 0.000 1.051 98 V CA 1.778 64.013 62.300 -0.109 0.000 1.036 98 V CB -0.958 30.808 31.823 -0.095 0.000 0.654 98 V HN 0.713 nan 8.190 nan 0.000 0.451 99 I N 0.391 120.804 120.570 -0.263 0.000 2.202 99 I HA -0.122 4.048 4.170 -0.000 0.000 0.242 99 I C 2.628 178.531 176.117 -0.358 0.000 1.091 99 I CA 1.612 62.610 61.300 -0.504 0.000 1.368 99 I CB -0.894 36.771 38.000 -0.557 0.000 1.058 99 I HN 0.393 nan 8.210 nan 0.000 0.410 100 G N 0.404 109.096 108.800 -0.182 0.000 2.469 100 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 100 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 100 G C 1.796 176.629 174.900 -0.111 0.000 1.136 100 G CA 0.617 45.648 45.100 -0.115 0.000 0.759 100 G HN 0.290 nan 8.290 nan 0.000 0.562 101 R N -0.477 119.960 120.500 -0.105 0.000 2.235 101 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 101 R C 1.870 178.125 176.300 -0.074 0.000 1.059 101 R CA 1.180 57.236 56.100 -0.075 0.000 0.997 101 R CB -0.000 30.263 30.300 -0.061 0.000 0.884 101 R HN 0.411 nan 8.270 nan 0.000 0.462 102 D N -0.544 119.795 120.400 -0.102 0.000 2.323 102 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 102 D C 1.593 177.873 176.300 -0.033 0.000 0.973 102 D CA 0.344 54.311 54.000 -0.055 0.000 0.890 102 D CB 0.362 41.146 40.800 -0.027 0.000 1.011 102 D HN 0.045 nan 8.370 nan 0.000 0.499 103 L N -0.324 120.853 121.223 -0.078 0.000 2.168 103 L HA 0.209 4.549 4.340 -0.000 0.000 0.203 103 L C 2.186 178.990 176.870 -0.110 0.000 1.078 103 L CA 1.182 55.979 54.840 -0.072 0.000 0.780 103 L CB -0.640 41.317 42.059 -0.170 0.000 0.939 103 L HN 0.202 nan 8.230 nan 0.000 0.451 104 G N 1.014 109.750 108.800 -0.107 0.000 2.491 104 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 104 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 104 G C -0.848 174.021 174.900 -0.051 0.000 1.180 104 G CA 0.835 45.890 45.100 -0.074 0.000 0.774 104 G HN 0.351 nan 8.290 nan 0.000 0.562 105 P HA -0.004 nan 4.420 nan 0.000 0.217 105 P C 1.892 179.170 177.300 -0.037 0.000 1.150 105 P CA 0.925 64.007 63.100 -0.031 0.000 0.832 105 P CB -0.032 31.652 31.700 -0.027 0.000 0.787 106 R N -0.649 119.822 120.500 -0.048 0.000 2.073 106 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 106 R C 2.151 178.409 176.300 -0.069 0.000 1.134 106 R CA 1.200 57.267 56.100 -0.056 0.000 0.952 106 R CB -1.234 29.029 30.300 -0.062 0.000 0.850 106 R HN 0.081 nan 8.270 nan 0.000 0.433 107 V N 0.877 120.738 119.914 -0.088 0.000 2.379 107 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 107 V C 2.386 178.450 176.094 -0.051 0.000 1.044 107 V CA 2.103 64.338 62.300 -0.107 0.000 1.036 107 V CB -0.245 31.476 31.823 -0.171 0.000 0.664 107 V HN 0.475 nan 8.190 nan 0.000 0.453 108 S N -0.610 115.074 115.700 -0.027 0.000 2.383 108 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 108 S C 2.065 176.660 174.600 -0.009 0.000 1.026 108 S CA 1.583 59.783 58.200 -0.000 0.000 0.981 108 S CB -0.479 62.726 63.200 0.009 0.000 0.818 108 S HN 0.476 nan 8.310 nan 0.000 0.472 109 S N 2.471 118.160 115.700 -0.019 0.000 2.368 109 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 109 S C 2.299 176.883 174.600 -0.027 0.000 1.030 109 S CA 1.056 59.245 58.200 -0.018 0.000 0.999 109 S CB -0.807 62.381 63.200 -0.020 0.000 0.844 109 S HN 0.785 nan 8.310 nan 0.000 0.459 110 A N 0.709 123.507 122.820 -0.038 0.000 2.070 110 A HA 0.094 4.414 4.320 -0.000 0.000 0.220 110 A C 1.637 179.196 177.584 -0.042 0.000 1.159 110 A CA 0.960 52.970 52.037 -0.044 0.000 0.656 110 A CB -0.404 18.561 19.000 -0.059 0.000 0.800 110 A HN 0.496 nan 8.150 nan 0.000 0.453 111 L N -1.054 120.148 121.223 -0.035 0.000 2.857 111 L HA 0.143 4.483 4.340 -0.000 0.000 0.249 111 L C 0.167 176.993 176.870 -0.073 0.000 1.172 111 L CA 0.089 54.906 54.840 -0.038 0.000 0.980 111 L CB -0.213 41.848 42.059 0.003 0.000 1.299 111 L HN 0.214 nan 8.230 nan 0.000 0.535 112 T N 0.501 115.013 114.554 -0.070 0.000 3.886 112 T HA -0.149 4.201 4.350 -0.000 0.000 0.371 112 T C 0.186 174.839 174.700 -0.079 0.000 0.760 112 T CA 0.986 63.025 62.100 -0.102 0.000 1.966 112 T CB -1.362 67.373 68.868 -0.223 0.000 1.793 112 T HN 0.661 nan 8.240 nan 0.000 0.798 113 S N -0.636 115.072 115.700 0.013 0.000 2.569 113 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 113 S C 0.074 174.711 174.600 0.062 0.000 1.111 113 S CA -0.321 57.926 58.200 0.079 0.000 0.887 113 S CB 2.521 65.753 63.200 0.053 0.000 1.095 113 S HN 0.845 nan 8.310 nan 0.000 0.476 114 G N 1.866 110.704 108.800 0.063 0.000 2.457 114 G HA2 0.487 4.447 3.960 -0.000 0.000 0.316 114 G HA3 0.487 4.447 3.960 -0.000 0.000 0.316 114 G C -0.363 174.546 174.900 0.014 0.000 1.030 114 G CA -0.554 44.563 45.100 0.028 0.000 1.073 114 G HN 0.822 nan 8.290 nan 0.000 0.430 115 L N 2.797 124.027 121.223 0.011 0.000 2.559 115 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 115 L C 0.473 177.342 176.870 -0.001 0.000 1.232 115 L CA 0.835 55.679 54.840 0.007 0.000 0.885 115 L CB 0.702 42.762 42.059 0.002 0.000 1.131 115 L HN 0.322 nan 8.230 nan 0.000 0.498 116 T N 5.889 120.442 114.554 -0.002 0.000 2.809 116 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 116 T C -0.049 174.648 174.700 -0.006 0.000 1.015 116 T CA -0.185 61.909 62.100 -0.009 0.000 0.954 116 T CB 1.000 69.858 68.868 -0.017 0.000 0.950 116 T HN 0.860 nan 8.240 nan 0.000 0.450 117 A N 2.848 125.663 122.820 -0.008 0.000 2.322 117 A HA 0.559 4.879 4.320 -0.000 0.000 0.269 117 A C 0.299 177.878 177.584 -0.008 0.000 1.094 117 A CA -0.473 51.559 52.037 -0.007 0.000 0.807 117 A CB -0.038 18.956 19.000 -0.009 0.000 1.047 117 A HN 0.844 nan 8.150 nan 0.000 0.487 118 D N -0.424 119.972 120.400 -0.006 0.000 2.705 118 D HA -0.144 4.496 4.640 -0.000 0.000 0.240 118 D C -0.211 176.084 176.300 -0.009 0.000 1.137 118 D CA 0.816 54.812 54.000 -0.007 0.000 0.677 118 D CB -2.161 38.635 40.800 -0.008 0.000 1.049 118 D HN 0.582 nan 8.370 nan 0.000 0.427 119 C N -0.016 119.281 119.300 -0.005 0.000 2.595 119 C HA 0.488 4.948 4.460 -0.000 0.000 0.384 119 C C 2.279 177.267 174.990 -0.004 0.000 1.289 119 C CA 0.215 59.229 59.018 -0.006 0.000 2.372 119 C CB 1.089 28.830 27.740 0.002 0.000 2.593 119 C HN 0.633 nan 8.230 nan 0.000 0.639 120 T N -2.166 112.385 114.554 -0.005 0.000 2.969 120 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 120 T C 0.396 175.098 174.700 0.003 0.000 1.021 120 T CA 0.084 62.182 62.100 -0.003 0.000 1.003 120 T CB 0.100 68.963 68.868 -0.009 0.000 1.040 120 T HN 0.550 nan 8.240 nan 0.000 0.492 121 S N 0.311 116.017 115.700 0.009 0.000 2.564 121 S HA 0.780 5.250 4.470 -0.000 0.000 0.274 121 S C -1.535 173.084 174.600 0.032 0.000 1.124 121 S CA -0.874 57.339 58.200 0.020 0.000 0.869 121 S CB 1.888 65.105 63.200 0.027 0.000 1.105 121 S HN 0.341 nan 8.310 nan 0.000 0.472 122 L N 2.258 123.502 121.223 0.035 0.000 2.438 122 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 122 L C -0.736 176.155 176.870 0.035 0.000 0.972 122 L CA -0.608 54.259 54.840 0.045 0.000 0.831 122 L CB 1.774 43.852 42.059 0.031 0.000 1.273 122 L HN 0.507 nan 8.230 nan 0.000 0.405 123 E N 3.054 123.281 120.200 0.045 0.000 2.431 123 E HA 0.594 4.944 4.350 -0.000 0.000 0.268 123 E C -1.099 175.419 176.600 -0.137 0.000 0.953 123 E CA -0.787 55.589 56.400 -0.040 0.000 0.810 123 E CB 2.945 32.619 29.700 -0.044 0.000 1.369 123 E HN 0.217 nan 8.360 nan 0.000 0.440 124 I N 0.678 121.108 120.570 -0.234 0.000 2.433 124 I HA 0.666 4.836 4.170 -0.000 0.000 0.292 124 I C 0.465 176.263 176.117 -0.532 0.000 1.001 124 I CA -0.333 60.795 61.300 -0.287 0.000 1.119 124 I CB 0.915 38.831 38.000 -0.140 0.000 1.289 124 I HN 0.562 nan 8.210 nan 0.000 0.438 125 G N 4.908 113.286 108.800 -0.702 0.000 2.645 125 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 125 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 125 G C -1.802 173.029 174.900 -0.116 0.000 1.415 125 G CA -0.442 44.230 45.100 -0.715 0.000 0.785 125 G HN 0.386 nan 8.290 nan 0.000 0.483 126 D N -0.630 119.841 120.400 0.119 0.000 2.228 126 D HA 0.571 5.211 4.640 -0.000 0.000 0.247 126 D C -0.919 175.609 176.300 0.379 0.000 0.995 126 D CA -0.058 54.078 54.000 0.225 0.000 0.903 126 D CB 1.959 42.841 40.800 0.136 0.000 1.205 126 D HN 0.391 nan 8.370 nan 0.000 0.459 127 H N -0.156 119.053 119.070 0.231 0.000 2.744 127 H HA 0.266 4.822 4.556 -0.000 0.000 0.339 127 H C -1.200 174.258 175.328 0.216 0.000 1.004 127 H CA -0.661 55.503 56.048 0.193 0.000 1.257 127 H CB 1.102 30.947 29.762 0.139 0.000 1.552 127 H HN 0.262 nan 8.280 nan 0.000 0.522 128 E N 4.013 124.057 120.200 -0.259 0.000 2.130 128 E HA 0.158 4.508 4.350 -0.000 0.000 0.284 128 E C -1.051 175.262 176.600 -0.477 0.000 1.018 128 E CA -0.743 55.503 56.400 -0.258 0.000 0.817 128 E CB 0.636 30.276 29.700 -0.100 0.000 1.078 128 E HN 0.581 nan 8.360 nan 0.000 0.396 129 D N 4.574 124.808 120.400 -0.277 0.000 2.472 129 D HA 0.143 4.783 4.640 -0.000 0.000 0.234 129 D C 0.122 176.403 176.300 -0.032 0.000 1.088 129 D CA -0.435 53.487 54.000 -0.130 0.000 0.882 129 D CB 0.963 41.838 40.800 0.125 0.000 1.037 129 D HN 0.401 nan 8.370 nan 0.000 0.520 130 K N 1.975 122.354 120.400 -0.034 0.000 2.209 130 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 130 K C 1.713 178.313 176.600 0.000 0.000 1.048 130 K CA 0.741 57.017 56.287 -0.018 0.000 0.940 130 K CB 0.369 32.861 32.500 -0.014 0.000 0.729 130 K HN 0.251 nan 8.250 nan 0.000 0.451 131 K N 1.169 121.580 120.400 0.017 0.000 2.057 131 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 131 K C 1.763 178.379 176.600 0.027 0.000 1.050 131 K CA 1.449 57.750 56.287 0.024 0.000 0.935 131 K CB 0.159 32.679 32.500 0.033 0.000 0.715 131 K HN -0.002 nan 8.250 nan 0.000 0.439 132 E N -1.315 118.912 120.200 0.044 0.000 2.489 132 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 132 E C 0.805 177.402 176.600 -0.006 0.000 1.057 132 E CA 0.713 57.136 56.400 0.040 0.000 0.866 132 E CB 0.427 30.188 29.700 0.102 0.000 0.916 132 E HN 0.492 nan 8.360 nan 0.000 0.500 133 G N 1.144 109.935 108.800 -0.016 0.000 2.377 133 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.250 133 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.250 133 G C 0.358 175.214 174.900 -0.075 0.000 1.039 133 G CA 0.999 46.076 45.100 -0.038 0.000 0.625 133 G HN 0.457 nan 8.290 nan 0.000 0.526 134 K N 0.141 120.469 120.400 -0.121 0.000 2.107 134 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 134 K C -0.550 175.894 176.600 -0.259 0.000 1.012 134 K CA -0.705 55.448 56.287 -0.223 0.000 0.920 134 K CB 2.105 34.392 32.500 -0.356 0.000 1.033 134 K HN 0.189 nan 8.250 nan 0.000 0.478 135 V N 2.178 121.935 119.914 -0.262 0.000 2.384 135 V HA 0.201 4.321 4.120 -0.000 0.000 0.287 135 V C -1.228 174.740 176.094 -0.210 0.000 1.020 135 V CA -0.797 61.400 62.300 -0.172 0.000 0.850 135 V CB 0.467 32.245 31.823 -0.075 0.000 0.987 135 V HN 0.580 nan 8.190 nan 0.000 0.436 136 Y N 4.010 124.317 120.300 0.012 0.000 2.336 136 Y HA 0.449 4.999 4.550 -0.000 0.000 0.335 136 Y C 0.711 176.654 175.900 0.070 0.000 1.046 136 Y CA -0.202 57.934 58.100 0.059 0.000 1.198 136 Y CB 0.907 39.435 38.460 0.114 0.000 1.182 136 Y HN 0.451 nan 8.280 nan 0.000 0.502 137 K N 2.886 123.390 120.400 0.172 0.000 2.207 137 K HA 0.291 4.611 4.320 -0.000 0.000 0.255 137 K C -0.563 176.100 176.600 0.104 0.000 0.941 137 K CA -0.985 55.369 56.287 0.112 0.000 0.825 137 K CB 1.285 33.818 32.500 0.054 0.000 1.119 137 K HN 0.690 nan 8.250 nan 0.000 0.430 138 N N 1.477 120.215 118.700 0.063 0.000 2.726 138 N HA -0.186 4.554 4.740 -0.000 0.000 0.253 138 N C -0.923 174.617 175.510 0.050 0.000 1.059 138 N CA 0.684 53.751 53.050 0.028 0.000 0.701 138 N CB -1.306 37.196 38.487 0.024 0.000 0.899 138 N HN 0.504 nan 8.380 nan 0.000 0.548 139 L N 0.071 121.337 121.223 0.071 0.000 2.375 139 L HA 0.439 4.779 4.340 -0.000 0.000 0.268 139 L C 0.892 177.807 176.870 0.075 0.000 1.058 139 L CA -1.060 53.841 54.840 0.103 0.000 0.803 139 L CB 0.848 43.013 42.059 0.178 0.000 1.212 139 L HN 0.107 nan 8.230 nan 0.000 0.451 140 L N 2.542 123.818 121.223 0.089 0.000 2.363 140 L HA 0.172 4.512 4.340 -0.000 0.000 0.286 140 L C -0.567 176.428 176.870 0.208 0.000 1.106 140 L CA 0.384 55.279 54.840 0.093 0.000 0.859 140 L CB -0.573 41.522 42.059 0.059 0.000 1.223 140 L HN 0.238 nan 8.230 nan 0.000 0.446 141 Y N 4.816 125.107 120.300 -0.015 0.000 2.754 141 Y HA -0.007 4.543 4.550 -0.000 0.000 0.349 141 Y C 0.515 176.399 175.900 -0.027 0.000 1.179 141 Y CA -0.506 57.578 58.100 -0.027 0.000 1.538 141 Y CB 0.167 38.617 38.460 -0.017 0.000 1.200 141 Y HN 0.535 nan 8.280 nan 0.000 0.522 142 Q N 5.008 124.856 119.800 0.080 0.000 2.456 142 Q HA 0.372 4.712 4.340 -0.000 0.000 0.234 142 Q C -0.836 175.158 176.000 -0.009 0.000 1.061 142 Q CA -0.207 55.614 55.803 0.029 0.000 0.896 142 Q CB 1.050 29.791 28.738 0.006 0.000 1.233 142 Q HN 0.608 nan 8.270 nan 0.000 0.506 143 I N 3.975 124.549 120.570 0.007 0.000 2.336 143 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 143 I C 0.007 176.107 176.117 -0.029 0.000 0.991 143 I CA -0.353 60.935 61.300 -0.019 0.000 1.227 143 I CB 0.731 38.736 38.000 0.009 0.000 1.366 143 I HN 0.580 nan 8.210 nan 0.000 0.466 144 R N 4.944 125.411 120.500 -0.055 0.000 2.728 144 R HA 0.606 4.946 4.340 -0.000 0.000 0.274 144 R C -3.207 173.037 176.300 -0.093 0.000 1.030 144 R CA -1.913 54.152 56.100 -0.059 0.000 0.876 144 R CB 0.596 30.865 30.300 -0.050 0.000 1.259 144 R HN 0.076 nan 8.270 nan 0.000 0.468 145 P HA 0.087 nan 4.420 nan 0.000 0.271 145 P C 0.067 177.232 177.300 -0.224 0.000 1.216 145 P CA 0.164 63.175 63.100 -0.149 0.000 0.771 145 P CB 1.242 32.885 31.700 -0.095 0.000 0.864 146 A N 3.898 126.467 122.820 -0.418 0.000 1.865 146 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 146 A C 0.611 177.913 177.584 -0.471 0.000 1.191 146 A CA 1.706 53.396 52.037 -0.579 0.000 0.623 146 A CB -1.092 17.287 19.000 -1.035 0.000 0.826 146 A HN 0.645 nan 8.150 nan 0.000 0.444 147 F N -5.420 114.521 119.950 -0.015 0.000 2.950 147 F HA 0.611 5.138 4.527 -0.000 0.000 0.327 147 F C 1.248 177.041 175.800 -0.011 0.000 1.197 147 F CA -1.018 56.975 58.000 -0.013 0.000 0.954 147 F CB -0.052 38.941 39.000 -0.012 0.000 1.442 147 F HN 0.583 nan 8.300 nan 0.000 0.509 148 G N 0.514 109.497 108.800 0.305 0.000 2.698 148 G HA2 0.025 3.985 3.960 -0.000 0.000 0.346 148 G HA3 0.025 3.985 3.960 -0.000 0.000 0.346 148 G C 0.861 175.816 174.900 0.092 0.000 1.287 148 G CA 1.318 46.531 45.100 0.187 0.000 0.990 148 G HN 1.980 nan 8.290 nan 0.000 0.545 149 G N -2.055 106.788 108.800 0.072 0.000 2.818 149 G HA2 0.205 4.165 3.960 -0.000 0.000 0.170 149 G HA3 0.205 4.165 3.960 -0.000 0.000 0.170 149 G C 1.038 175.938 174.900 0.000 0.000 1.345 149 G CA 1.197 46.309 45.100 0.020 0.000 0.861 149 G HN 0.510 nan 8.290 nan 0.000 0.936 150 N N 0.438 119.148 118.700 0.015 0.000 2.409 150 N HA 0.212 4.952 4.740 -0.000 0.000 0.174 150 N C 0.428 175.920 175.510 -0.030 0.000 1.037 150 N CA 0.171 53.223 53.050 0.002 0.000 0.898 150 N CB 0.746 39.248 38.487 0.025 0.000 1.010 150 N HN 0.258 nan 8.380 nan 0.000 0.445 151 I N 1.680 122.208 120.570 -0.070 0.000 2.301 151 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 151 I C -0.544 175.452 176.117 -0.201 0.000 1.046 151 I CA -0.354 60.861 61.300 -0.141 0.000 1.282 151 I CB 1.194 39.076 38.000 -0.197 0.000 1.409 151 I HN -0.346 nan 8.210 nan 0.000 0.484 152 V N 6.021 125.853 119.914 -0.138 0.000 2.555 152 V HA 0.854 4.974 4.120 -0.000 0.000 0.302 152 V C 0.103 176.123 176.094 -0.124 0.000 1.038 152 V CA -0.437 61.789 62.300 -0.124 0.000 0.887 152 V CB 1.644 33.422 31.823 -0.076 0.000 0.991 152 V HN 0.834 nan 8.190 nan 0.000 0.434 153 A N 2.840 125.582 122.820 -0.131 0.000 2.530 153 A HA 0.928 5.248 4.320 -0.000 0.000 0.288 153 A C -0.525 176.979 177.584 -0.133 0.000 1.172 153 A CA -0.642 51.315 52.037 -0.134 0.000 0.733 153 A CB 2.141 21.051 19.000 -0.151 0.000 1.320 153 A HN 0.646 nan 8.150 nan 0.000 0.419 154 T N 1.971 116.423 114.554 -0.170 0.000 2.815 154 T HA 0.477 4.827 4.350 -0.000 0.000 0.289 154 T C -0.419 174.142 174.700 -0.233 0.000 1.000 154 T CA -0.211 61.758 62.100 -0.218 0.000 0.958 154 T CB 0.398 69.046 68.868 -0.367 0.000 0.944 154 T HN 0.411 nan 8.240 nan 0.000 0.442 155 I N 4.474 124.941 120.570 -0.172 0.000 2.428 155 I HA 0.508 4.677 4.170 -0.000 0.000 0.289 155 I C 0.499 176.515 176.117 -0.169 0.000 1.019 155 I CA -0.809 60.394 61.300 -0.161 0.000 1.351 155 I CB 0.976 38.914 38.000 -0.103 0.000 1.412 155 I HN 0.421 nan 8.210 nan 0.000 0.513 156 V N 3.665 123.452 119.914 -0.211 0.000 2.962 156 V HA 0.635 4.755 4.120 -0.000 0.000 0.313 156 V C -0.657 175.331 176.094 -0.176 0.000 1.099 156 V CA -0.868 61.326 62.300 -0.176 0.000 0.971 156 V CB 2.474 34.155 31.823 -0.237 0.000 1.028 156 V HN 0.702 nan 8.190 nan 0.000 0.430 157 N N 3.641 122.269 118.700 -0.120 0.000 2.800 157 N HA 0.377 5.117 4.740 -0.000 0.000 0.240 157 N C -2.373 173.044 175.510 -0.156 0.000 1.096 157 N CA -1.308 51.668 53.050 -0.124 0.000 0.877 157 N CB 1.553 40.015 38.487 -0.041 0.000 1.138 157 N HN 0.507 nan 8.380 nan 0.000 0.509 158 P HA -0.090 nan 4.420 nan 0.000 0.218 158 P C 0.762 177.859 177.300 -0.339 0.000 1.148 158 P CA 1.414 64.185 63.100 -0.548 0.000 0.822 158 P CB 0.737 31.779 31.700 -1.096 0.000 0.784 159 E N -2.857 117.244 120.200 -0.165 0.000 2.354 159 E HA 0.056 4.406 4.350 -0.000 0.000 0.203 159 E C 0.461 177.158 176.600 0.162 0.000 0.841 159 E CA -0.052 56.376 56.400 0.047 0.000 1.046 159 E CB -0.148 29.600 29.700 0.081 0.000 1.040 159 E HN 0.424 nan 8.360 nan 0.000 0.504 160 H N 1.574 120.630 119.070 -0.023 0.000 2.848 160 H HA 0.196 4.752 4.556 -0.000 0.000 0.341 160 H C 0.128 175.450 175.328 -0.010 0.000 1.060 160 H CA -0.020 56.020 56.048 -0.012 0.000 1.444 160 H CB 0.628 30.379 29.762 -0.018 0.000 1.446 160 H HN -0.201 nan 8.280 nan 0.000 0.583 161 R N 3.297 123.835 120.500 0.062 0.000 2.795 161 R HA 0.319 4.659 4.340 -0.000 0.000 0.275 161 R C -2.634 173.657 176.300 -0.015 0.000 0.981 161 R CA -2.052 54.059 56.100 0.018 0.000 0.917 161 R CB 1.676 31.982 30.300 0.009 0.000 1.202 161 R HN 0.553 nan 8.270 nan 0.000 0.469 162 P HA 0.184 nan 4.420 nan 0.000 0.276 162 P C -0.566 176.739 177.300 0.008 0.000 1.244 162 P CA -0.469 62.610 63.100 -0.035 0.000 0.801 162 P CB 0.920 32.553 31.700 -0.113 0.000 1.006 166 T N -1.366 113.200 114.554 0.020 0.000 2.932 166 T HA 0.831 5.181 4.350 -0.000 0.000 0.289 166 T C -0.702 174.006 174.700 0.013 0.000 1.039 166 T CA -0.706 61.405 62.100 0.020 0.000 1.024 166 T CB 1.564 70.438 68.868 0.009 0.000 1.090 166 T HN 1.486 nan 8.240 nan 0.000 0.496 167 V N 1.839 121.761 119.914 0.013 0.000 2.841 167 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 167 V C -0.096 175.999 176.094 0.001 0.000 1.090 167 V CA -1.231 61.073 62.300 0.006 0.000 0.930 167 V CB 2.186 34.014 31.823 0.007 0.000 1.014 167 V HN 0.869 nan 8.190 nan 0.000 0.425 168 R N 1.719 122.217 120.500 -0.003 0.000 2.641 168 R HA 0.242 4.582 4.340 -0.000 0.000 0.269 168 R C 0.271 176.567 176.300 -0.007 0.000 1.074 168 R CA -0.384 55.713 56.100 -0.006 0.000 1.133 168 R CB 0.664 30.960 30.300 -0.006 0.000 1.029 168 R HN 0.871 nan 8.270 nan 0.000 0.488 169 E N 0.164 120.358 120.200 -0.009 0.000 2.529 169 E HA 0.005 4.355 4.350 -0.000 0.000 0.259 169 E C 0.575 177.170 176.600 -0.009 0.000 0.966 169 E CA 1.145 57.538 56.400 -0.012 0.000 0.937 169 E CB 0.168 29.861 29.700 -0.013 0.000 0.923 169 E HN 0.761 nan 8.360 nan 0.000 0.468 170 G N 2.613 111.407 108.800 -0.010 0.000 2.175 170 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 170 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 170 G C 0.297 175.194 174.900 -0.004 0.000 0.982 170 G CA 0.084 45.181 45.100 -0.006 0.000 0.641 170 G HN 0.504 nan 8.290 nan 0.000 0.527 174 K N 1.937 122.353 120.400 0.028 0.000 2.164 174 K HA 0.519 4.839 4.320 -0.000 0.000 0.258 174 K C -1.194 175.493 176.600 0.144 0.000 0.951 174 K CA -0.573 55.752 56.287 0.063 0.000 0.844 174 K CB 2.079 34.584 32.500 0.009 0.000 1.099 174 K HN 0.751 nan 8.250 nan 0.000 0.435 175 E N 3.979 124.322 120.200 0.238 0.000 2.481 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.301 175 E C -0.780 175.891 176.600 0.117 0.000 0.948 175 E CA -0.858 55.632 56.400 0.150 0.000 0.804 175 E CB 1.095 30.836 29.700 0.068 0.000 1.265 175 E HN 0.779 nan 8.360 nan 0.000 0.406 176 I N 1.415 121.904 120.570 -0.135 0.000 3.004 176 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 176 I C 0.320 176.336 176.117 -0.168 0.000 1.144 176 I CA -0.736 60.324 61.300 -0.400 0.000 1.353 176 I CB 1.050 38.715 38.000 -0.559 0.000 1.417 176 I HN 0.423 nan 8.210 nan 0.000 0.602 177 V N 2.126 121.938 119.914 -0.170 0.000 2.492 177 V HA 0.054 4.174 4.120 -0.000 0.000 0.241 177 V C 0.883 176.973 176.094 -0.007 0.000 1.041 177 V CA 1.552 63.813 62.300 -0.063 0.000 1.057 177 V CB 0.200 31.977 31.823 -0.076 0.000 0.711 177 V HN 0.947 nan 8.190 nan 0.000 0.468 178 S N -1.808 113.888 115.700 -0.007 0.000 2.579 178 S HA 0.328 4.798 4.470 -0.000 0.000 0.290 178 S C -2.721 171.877 174.600 -0.004 0.000 1.123 178 S CA -0.565 57.643 58.200 0.013 0.000 0.894 178 S CB 1.735 64.976 63.200 0.068 0.000 1.095 178 S HN 0.033 nan 8.310 nan 0.000 0.450 179 P HA 0.109 nan 4.420 nan 0.000 0.223 179 P C 0.704 178.001 177.300 -0.006 0.000 1.144 179 P CA 1.198 64.275 63.100 -0.038 0.000 0.783 179 P CB 0.091 31.768 31.700 -0.037 0.000 0.771 180 A N -2.605 120.220 122.820 0.009 0.000 2.460 180 A HA 0.120 4.440 4.320 -0.000 0.000 0.258 180 A C 0.135 177.721 177.584 0.002 0.000 1.300 180 A CA -0.475 51.561 52.037 -0.001 0.000 0.913 180 A CB -1.217 17.769 19.000 -0.022 0.000 1.031 180 A HN 0.057 nan 8.150 nan 0.000 0.512 181 Y N 1.585 121.855 120.300 -0.049 0.000 2.712 181 Y HA 0.135 4.685 4.550 -0.000 0.000 0.333 181 Y C 0.293 176.172 175.900 -0.034 0.000 1.225 181 Y CA 0.874 58.949 58.100 -0.041 0.000 1.499 181 Y CB 0.532 38.965 38.460 -0.044 0.000 1.288 181 Y HN 0.334 nan 8.280 nan 0.000 0.575 182 Q N 4.292 123.823 119.800 -0.449 0.000 2.316 182 Q HA 0.587 4.927 4.340 -0.000 0.000 0.264 182 Q C -0.454 175.475 176.000 -0.119 0.000 0.987 182 Q CA -0.503 55.171 55.803 -0.214 0.000 0.852 182 Q CB 1.938 30.537 28.738 -0.232 0.000 1.287 182 Q HN 0.946 nan 8.270 nan 0.000 0.448 183 G N 1.029 109.839 108.800 0.016 0.000 2.733 183 G HA2 0.311 4.271 3.960 -0.000 0.000 0.297 183 G HA3 0.311 4.271 3.960 -0.000 0.000 0.297 183 G C -1.247 173.645 174.900 -0.014 0.000 1.422 183 G CA -0.653 44.470 45.100 0.037 0.000 0.942 183 G HN 0.538 nan 8.290 nan 0.000 0.510 184 E N 0.297 120.473 120.200 -0.039 0.000 2.415 184 E HA 0.281 4.631 4.350 -0.000 0.000 0.263 184 E C -0.565 175.976 176.600 -0.099 0.000 0.995 184 E CA -0.125 56.233 56.400 -0.070 0.000 0.915 184 E CB 0.804 30.456 29.700 -0.080 0.000 0.951 184 E HN 0.130 nan 8.360 nan 0.000 0.449 185 V N 6.838 126.691 119.914 -0.102 0.000 2.350 185 V HA 0.264 4.384 4.120 -0.000 0.000 0.285 185 V C -0.412 175.582 176.094 -0.166 0.000 1.014 185 V CA -0.632 61.596 62.300 -0.119 0.000 0.831 185 V CB 0.884 32.662 31.823 -0.075 0.000 1.000 185 V HN 0.537 nan 8.190 nan 0.000 0.433 186 I N 5.718 126.138 120.570 -0.250 0.000 2.336 186 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 186 I C 0.589 176.481 176.117 -0.376 0.000 0.991 186 I CA -0.237 60.853 61.300 -0.350 0.000 1.227 186 I CB 1.065 38.742 38.000 -0.539 0.000 1.366 186 I HN 0.433 nan 8.210 nan 0.000 0.466 187 R N 5.974 126.287 120.500 -0.312 0.000 2.230 187 R HA 0.366 4.706 4.340 -0.000 0.000 0.337 187 R C -0.386 175.729 176.300 -0.309 0.000 1.063 187 R CA -0.658 55.286 56.100 -0.260 0.000 0.935 187 R CB 0.180 30.397 30.300 -0.139 0.000 1.121 187 R HN 0.573 nan 8.270 nan 0.000 0.486 188 H N 1.026 119.858 119.070 -0.397 0.000 2.671 188 H HA -0.017 4.539 4.556 -0.000 0.000 0.372 188 H C -0.197 175.062 175.328 -0.115 0.000 1.227 188 H CA 0.157 56.008 56.048 -0.328 0.000 1.426 188 H CB 1.032 30.313 29.762 -0.801 0.000 1.480 188 H HN 0.456 nan 8.280 nan 0.000 0.611 189 D N 0.857 121.383 120.400 0.211 0.000 2.317 189 D HA 0.051 4.691 4.640 -0.000 0.000 0.252 189 D C 0.809 177.315 176.300 0.343 0.000 1.174 189 D CA -0.293 53.834 54.000 0.211 0.000 0.866 189 D CB 1.009 41.918 40.800 0.182 0.000 1.127 189 D HN 0.149 nan 8.370 nan 0.000 0.467 190 V N 5.194 125.267 119.914 0.266 0.000 2.244 190 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 190 V C 2.472 178.734 176.094 0.281 0.000 1.042 190 V CA 1.319 63.813 62.300 0.325 0.000 1.006 190 V CB -0.588 31.369 31.823 0.223 0.000 0.641 190 V HN 0.651 nan 8.190 nan 0.000 0.446 191 K N 0.206 120.712 120.400 0.177 0.000 2.107 191 K HA -0.304 4.016 4.320 -0.000 0.000 0.211 191 K C 2.335 179.001 176.600 0.110 0.000 1.049 191 K CA 1.746 58.104 56.287 0.119 0.000 0.927 191 K CB -0.349 32.199 32.500 0.081 0.000 0.714 191 K HN 0.241 nan 8.250 nan 0.000 0.452 192 K N 0.637 121.114 120.400 0.127 0.000 2.127 192 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 192 K C 1.533 178.083 176.600 -0.084 0.000 1.047 192 K CA 1.749 58.039 56.287 0.004 0.000 0.927 192 K CB -0.160 32.325 32.500 -0.025 0.000 0.716 192 K HN 0.284 nan 8.250 nan 0.000 0.450 193 Y N -0.602 119.739 120.300 0.068 0.000 2.462 193 Y HA -0.003 4.547 4.550 -0.000 0.000 0.261 193 Y C 1.687 177.554 175.900 -0.056 0.000 1.146 193 Y CA 0.284 58.392 58.100 0.014 0.000 1.283 193 Y CB 0.788 39.280 38.460 0.053 0.000 1.090 193 Y HN -0.011 nan 8.280 nan 0.000 0.526 194 V N -5.292 114.676 119.914 0.089 0.000 3.497 194 V HA 0.465 4.585 4.120 -0.000 0.000 0.272 194 V C 1.587 177.685 176.094 0.007 0.000 1.474 194 V CA 0.551 62.862 62.300 0.018 0.000 1.025 194 V CB -0.046 31.784 31.823 0.011 0.000 0.820 194 V HN 0.016 nan 8.190 nan 0.000 0.437 195 A N 2.002 124.831 122.820 0.015 0.000 2.235 195 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 195 A C 1.672 179.256 177.584 -0.000 0.000 1.172 195 A CA 1.268 53.312 52.037 0.011 0.000 0.786 195 A CB -0.827 18.183 19.000 0.016 0.000 0.804 195 A HN 0.841 nan 8.150 nan 0.000 0.479 196 D N -1.021 119.371 120.400 -0.013 0.000 2.178 196 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 196 D C 0.640 176.936 176.300 -0.008 0.000 0.974 196 D CA 1.183 55.172 54.000 -0.019 0.000 0.841 196 D CB -0.791 39.988 40.800 -0.035 0.000 0.953 196 D HN 0.129 nan 8.370 nan 0.000 0.478 197 T N 0.939 115.489 114.554 -0.007 0.000 2.871 197 T HA 0.003 4.353 4.350 -0.000 0.000 0.296 197 T C -0.484 174.243 174.700 0.046 0.000 0.998 197 T CA 0.260 62.364 62.100 0.007 0.000 1.162 197 T CB 0.556 69.415 68.868 -0.015 0.000 0.947 197 T HN 0.130 nan 8.240 nan 0.000 0.536 198 D N 3.059 123.499 120.400 0.067 0.000 2.485 198 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 198 D C -1.349 175.040 176.300 0.149 0.000 1.112 198 D CA -0.349 53.696 54.000 0.076 0.000 0.911 198 D CB -0.068 40.755 40.800 0.039 0.000 1.019 198 D HN 0.492 nan 8.370 nan 0.000 0.516 199 Y N 3.317 123.606 120.300 -0.019 0.000 2.400 199 Y HA 0.348 4.898 4.550 -0.000 0.000 0.335 199 Y C -1.425 174.466 175.900 -0.015 0.000 1.066 199 Y CA -0.728 57.360 58.100 -0.019 0.000 1.285 199 Y CB 1.021 39.466 38.460 -0.024 0.000 1.103 199 Y HN 0.025 nan 8.280 nan 0.000 0.490 200 V N 5.700 125.511 119.914 -0.171 0.000 2.459 200 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 200 V C -0.451 175.545 176.094 -0.163 0.000 1.029 200 V CA -0.981 61.255 62.300 -0.106 0.000 0.874 200 V CB 1.753 33.534 31.823 -0.070 0.000 0.985 200 V HN 0.402 nan 8.190 nan 0.000 0.438 201 V N 5.438 125.303 119.914 -0.082 0.000 2.407 201 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 201 V C 0.119 176.184 176.094 -0.050 0.000 1.037 201 V CA -0.630 61.628 62.300 -0.070 0.000 0.900 201 V CB 1.173 32.986 31.823 -0.017 0.000 0.983 201 V HN 0.862 nan 8.190 nan 0.000 0.459 202 K N 2.990 123.358 120.400 -0.054 0.000 2.281 202 K HA 0.701 5.021 4.320 -0.000 0.000 0.242 202 K C -1.114 175.469 176.600 -0.027 0.000 0.971 202 K CA -0.936 55.329 56.287 -0.038 0.000 0.834 202 K CB 2.507 34.981 32.500 -0.043 0.000 1.181 202 K HN 0.361 nan 8.250 nan 0.000 0.435 203 V N 3.209 123.112 119.914 -0.019 0.000 2.583 203 V HA 0.164 4.284 4.120 -0.000 0.000 0.287 203 V C 0.609 176.694 176.094 -0.015 0.000 1.051 203 V CA -0.243 62.048 62.300 -0.014 0.000 1.010 203 V CB 0.583 32.400 31.823 -0.010 0.000 0.988 203 V HN 0.566 nan 8.190 nan 0.000 0.478 204 I N 0.000 120.562 120.570 -0.013 0.000 2.984 204 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 204 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 204 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 204 I HN 0.000 nan 8.210 nan 0.000 0.494