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 3q2k_1_M DATA FIRST_RESID 5 DATA SEQUENCE PITDRKIRFG LVGCGRISKN HIGAIAQHGD RAELVEICDT NPEALQAAEA DATA SEQUENCE ATGARPFSSL SDMLAQGNAD ALVLATPSGL HPWQAIEVAQ AGRHVVSEKP DATA SEQUENCE MATRWEDGKR MVKACDEAGV RLFVVKQNRR NATLQLVKKA IEQGRFGRIY DATA SEQUENCE MVTVNVFWTR PQEYYDAARW RGKWEWDGGA FMNQASHYVD LLDWLVGPVE DATA SEQUENCE SVYAYTATLA RRIEAEDTGV AALRWRHGAM GSINVTMLTY PQNLEGSITI DATA SEQUENCE LGEKGTVRVG GVAVNRIDEW KFAEPHPDDD KIREANYETT SVYGFGHPLY DATA SEQUENCE YDNVINCLRG DCEPETDGRE GLQSLALLTA IYRSARDGVR IPLPLD 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.314 177.300 0.023 0.000 1.155 5 P CA 0.000 63.118 63.100 0.030 0.000 0.800 5 P CB 0.000 31.711 31.700 0.018 0.000 0.726 6 I N 2.145 122.721 120.570 0.011 0.000 2.464 6 I HA 0.240 4.410 4.170 0.000 0.000 0.277 6 I C 0.886 176.997 176.117 -0.010 0.000 1.040 6 I CA -0.300 61.000 61.300 -0.000 0.000 1.153 6 I CB 1.852 39.848 38.000 -0.008 0.000 1.274 6 I HN 0.555 nan 8.210 nan 0.000 0.469 7 T N -1.211 113.340 114.554 -0.005 0.000 2.987 7 T HA 0.090 4.440 4.350 0.000 0.000 0.248 7 T C 0.901 175.599 174.700 -0.004 0.000 0.997 7 T CA 0.195 62.293 62.100 -0.003 0.000 1.013 7 T CB 0.050 68.919 68.868 0.001 0.000 1.077 7 T HN 0.314 nan 8.240 nan 0.000 0.483 8 D N 1.813 122.211 120.400 -0.004 0.000 2.355 8 D HA 0.159 4.799 4.640 0.000 0.000 0.218 8 D C 0.955 177.253 176.300 -0.004 0.000 1.004 8 D CA 0.272 54.270 54.000 -0.002 0.000 0.880 8 D CB 0.265 41.064 40.800 -0.001 0.000 0.911 8 D HN 0.601 nan 8.370 nan 0.000 0.528 9 R N -0.925 119.569 120.500 -0.009 0.000 2.766 9 R HA 0.396 4.736 4.340 0.000 0.000 0.270 9 R C -0.856 175.432 176.300 -0.019 0.000 1.035 9 R CA -1.022 55.071 56.100 -0.012 0.000 0.911 9 R CB 1.327 31.618 30.300 -0.014 0.000 1.243 9 R HN -0.291 nan 8.270 nan 0.000 0.460 10 K N 0.656 121.045 120.400 -0.019 0.000 2.344 10 K HA 0.122 4.443 4.320 0.000 0.000 0.260 10 K C 0.272 176.829 176.600 -0.072 0.000 0.988 10 K CA -0.382 55.888 56.287 -0.027 0.000 0.909 10 K CB 0.241 32.734 32.500 -0.011 0.000 0.968 10 K HN 0.289 nan 8.250 nan 0.000 0.505 11 I N 2.233 122.732 120.570 -0.119 0.000 2.474 11 I HA 0.072 4.243 4.170 0.000 0.000 0.287 11 I C 0.803 176.720 176.117 -0.333 0.000 1.048 11 I CA -0.073 61.063 61.300 -0.274 0.000 1.383 11 I CB 0.558 38.290 38.000 -0.447 0.000 1.412 11 I HN 0.359 nan 8.210 nan 0.000 0.531 12 R N 6.067 126.372 120.500 -0.324 0.000 2.204 12 R HA 0.360 4.700 4.340 0.000 0.000 0.341 12 R C -1.228 174.925 176.300 -0.246 0.000 1.035 12 R CA -0.454 55.526 56.100 -0.200 0.000 0.887 12 R CB 0.466 30.710 30.300 -0.093 0.000 1.114 12 R HN 0.229 nan 8.270 nan 0.000 0.473 13 F N 0.535 120.503 119.950 0.030 0.000 2.420 13 F HA 0.405 4.932 4.527 0.000 0.000 0.342 13 F C 1.134 176.949 175.800 0.026 0.000 1.113 13 F CA -0.683 57.338 58.000 0.036 0.000 1.059 13 F CB 1.899 40.922 39.000 0.037 0.000 1.128 13 F HN 0.456 nan 8.300 nan 0.000 0.475 14 G N 3.730 112.675 108.800 0.242 0.000 2.388 14 G HA2 0.560 4.521 3.960 0.000 0.000 0.330 14 G HA3 0.560 4.521 3.960 0.000 0.000 0.330 14 G C -1.708 173.252 174.900 0.100 0.000 1.142 14 G CA -0.674 44.504 45.100 0.130 0.000 0.908 14 G HN 0.709 nan 8.290 nan 0.000 0.473 15 L N 2.713 123.969 121.223 0.055 0.000 2.296 15 L HA 0.688 5.028 4.340 0.000 0.000 0.286 15 L C -0.846 176.016 176.870 -0.013 0.000 1.023 15 L CA -0.829 54.009 54.840 -0.002 0.000 0.812 15 L CB 1.678 43.728 42.059 -0.014 0.000 1.223 15 L HN 0.226 nan 8.230 nan 0.000 0.421 16 V N 4.432 124.319 119.914 -0.044 0.000 2.347 16 V HA 0.754 4.874 4.120 0.000 0.000 0.280 16 V C 0.365 176.426 176.094 -0.056 0.000 1.021 16 V CA 0.019 62.296 62.300 -0.038 0.000 0.847 16 V CB 0.779 32.582 31.823 -0.034 0.000 0.990 16 V HN 1.039 nan 8.190 nan 0.000 0.444 17 G N 3.520 112.294 108.800 -0.042 0.000 3.251 17 G HA2 -0.136 3.824 3.960 0.000 0.000 0.680 17 G HA3 -0.136 3.824 3.960 0.000 0.000 0.680 17 G C -0.346 174.535 174.900 -0.033 0.000 1.129 17 G CA -0.465 44.606 45.100 -0.049 0.000 0.994 17 G HN 0.823 nan 8.290 nan 0.000 0.450 18 C N 3.339 122.630 119.300 -0.014 0.000 2.306 18 C HA 0.645 5.105 4.460 0.000 0.000 0.341 18 C C 1.805 176.800 174.990 0.009 0.000 1.381 18 C CA 0.126 59.144 59.018 -0.001 0.000 1.784 18 C CB -1.155 26.588 27.740 0.006 0.000 2.555 18 C HN 1.092 nan 8.230 nan 0.000 0.565 19 G N 0.417 109.227 108.800 0.016 0.000 2.641 19 G HA2 0.269 4.229 3.960 0.000 0.000 0.239 19 G HA3 0.269 4.229 3.960 0.000 0.000 0.239 19 G C 0.969 175.902 174.900 0.055 0.000 1.402 19 G CA -0.417 44.708 45.100 0.042 0.000 1.046 19 G HN 0.405 nan 8.290 nan 0.000 0.565 20 R N -1.357 119.192 120.500 0.082 0.000 2.096 20 R HA -0.041 4.300 4.340 0.000 0.000 0.235 20 R C 2.083 178.429 176.300 0.077 0.000 1.127 20 R CA 1.248 57.393 56.100 0.076 0.000 0.968 20 R CB -0.300 30.055 30.300 0.091 0.000 0.861 20 R HN 0.340 nan 8.270 nan 0.000 0.440 21 I N 1.440 122.074 120.570 0.107 0.000 3.251 21 I HA -0.090 4.080 4.170 0.000 0.000 0.277 21 I C 1.781 177.963 176.117 0.108 0.000 1.268 21 I CA 0.849 62.217 61.300 0.114 0.000 1.449 21 I CB -0.059 38.057 38.000 0.192 0.000 1.083 21 I HN 0.311 nan 8.210 nan 0.000 0.464 22 S N 0.145 115.887 115.700 0.070 0.000 2.374 22 S HA -0.302 4.168 4.470 0.000 0.000 0.227 22 S C 2.153 176.774 174.600 0.036 0.000 1.037 22 S CA 1.470 59.697 58.200 0.044 0.000 1.024 22 S CB -0.628 62.577 63.200 0.009 0.000 0.861 22 S HN 0.411 nan 8.310 nan 0.000 0.456 23 K N 1.699 122.110 120.400 0.017 0.000 2.059 23 K HA -0.097 4.223 4.320 0.000 0.000 0.212 23 K C 2.153 178.733 176.600 -0.034 0.000 1.050 23 K CA 2.061 58.346 56.287 -0.002 0.000 0.927 23 K CB -0.422 32.082 32.500 0.007 0.000 0.714 23 K HN 0.585 nan 8.250 nan 0.000 0.447 24 N N -0.872 117.780 118.700 -0.080 0.000 2.381 24 N HA -0.129 4.611 4.740 0.000 0.000 0.182 24 N C 1.498 176.826 175.510 -0.303 0.000 1.025 24 N CA 0.534 53.466 53.050 -0.197 0.000 0.888 24 N CB 0.006 38.263 38.487 -0.384 0.000 0.965 24 N HN 0.326 nan 8.380 nan 0.000 0.438 25 H N 0.373 119.290 119.070 -0.254 0.000 2.497 25 H HA 0.135 4.691 4.556 0.000 0.000 0.282 25 H C 2.098 177.263 175.328 -0.273 0.000 1.003 25 H CA 0.393 56.302 56.048 -0.232 0.000 1.307 25 H CB 0.513 30.193 29.762 -0.136 0.000 1.437 25 H HN 0.187 nan 8.280 nan 0.000 0.544 26 I N 0.107 120.643 120.570 -0.057 0.000 2.193 26 I HA -0.135 4.035 4.170 0.000 0.000 0.240 26 I C 2.793 178.851 176.117 -0.098 0.000 1.084 26 I CA 0.994 62.250 61.300 -0.073 0.000 1.365 26 I CB -0.463 37.517 38.000 -0.032 0.000 1.064 26 I HN 0.188 nan 8.210 nan 0.000 0.410 27 G N 0.859 109.608 108.800 -0.085 0.000 2.672 27 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 27 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 27 G C 1.818 176.658 174.900 -0.099 0.000 1.238 27 G CA 1.377 46.428 45.100 -0.082 0.000 0.791 27 G HN 0.508 nan 8.290 nan 0.000 0.606 28 A N 0.903 123.653 122.820 -0.115 0.000 1.882 28 A HA -0.200 4.120 4.320 0.000 0.000 0.220 28 A C 2.473 179.974 177.584 -0.138 0.000 1.253 28 A CA 2.177 54.157 52.037 -0.094 0.000 0.664 28 A CB -0.729 18.189 19.000 -0.137 0.000 0.838 28 A HN 0.455 nan 8.150 nan 0.000 0.460 29 I N -0.339 120.012 120.570 -0.364 0.000 2.151 29 I HA -0.330 3.840 4.170 0.000 0.000 0.243 29 I C 2.891 178.988 176.117 -0.034 0.000 1.080 29 I CA 1.100 62.252 61.300 -0.247 0.000 1.339 29 I CB -0.637 37.190 38.000 -0.288 0.000 1.039 29 I HN 0.462 nan 8.210 nan 0.000 0.409 30 A N 0.586 123.373 122.820 -0.055 0.000 2.007 30 A HA -0.422 3.898 4.320 0.000 0.000 0.214 30 A C 2.213 179.769 177.584 -0.047 0.000 1.302 30 A CA 2.491 54.505 52.037 -0.038 0.000 0.770 30 A CB -1.338 17.628 19.000 -0.057 0.000 0.831 30 A HN 0.553 nan 8.150 nan 0.000 0.491 31 Q N -1.222 118.517 119.800 -0.102 0.000 2.452 31 Q HA -0.266 4.075 4.340 0.000 0.000 0.218 31 Q C 0.308 176.101 176.000 -0.346 0.000 0.999 31 Q CA 2.044 57.723 55.803 -0.206 0.000 0.938 31 Q CB -0.356 28.241 28.738 -0.235 0.000 0.925 31 Q HN 0.841 nan 8.270 nan 0.000 0.446 32 H N -1.770 117.292 119.070 -0.013 0.000 2.507 32 H HA 0.178 4.734 4.556 0.000 0.000 0.281 32 H C 1.153 176.493 175.328 0.020 0.000 1.160 32 H CA 0.345 56.403 56.048 0.016 0.000 0.981 32 H CB 0.524 30.314 29.762 0.046 0.000 1.665 32 H HN 0.382 nan 8.280 nan 0.000 0.554 33 G N 1.231 110.066 108.800 0.058 0.000 2.479 33 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 33 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 33 G C 1.418 176.345 174.900 0.046 0.000 1.115 33 G CA 0.879 46.005 45.100 0.043 0.000 0.757 33 G HN 0.529 nan 8.290 nan 0.000 0.560 34 D N -0.265 120.165 120.400 0.050 0.000 2.312 34 D HA -0.029 4.611 4.640 0.000 0.000 0.211 34 D C 2.045 178.374 176.300 0.049 0.000 0.964 34 D CA 0.451 54.476 54.000 0.042 0.000 0.877 34 D CB -0.059 40.764 40.800 0.039 0.000 0.924 34 D HN 0.371 nan 8.370 nan 0.000 0.515 35 R N -0.642 119.902 120.500 0.073 0.000 2.568 35 R HA 0.398 4.738 4.340 0.000 0.000 0.254 35 R C 0.155 176.482 176.300 0.045 0.000 0.925 35 R CA 0.185 56.319 56.100 0.056 0.000 1.025 35 R CB 1.536 31.877 30.300 0.068 0.000 1.428 35 R HN 0.082 nan 8.270 nan 0.000 0.573 36 A N 1.594 124.466 122.820 0.087 0.000 2.454 36 A HA 0.601 4.921 4.320 0.000 0.000 0.302 36 A C -1.318 176.325 177.584 0.098 0.000 1.079 36 A CA -0.683 51.413 52.037 0.098 0.000 0.731 36 A CB 1.432 20.595 19.000 0.272 0.000 1.299 36 A HN 0.180 nan 8.150 nan 0.000 0.413 37 E N 0.485 120.738 120.200 0.090 0.000 2.356 37 E HA 0.550 4.900 4.350 0.000 0.000 0.275 37 E C -1.544 175.143 176.600 0.146 0.000 0.904 37 E CA -0.969 55.489 56.400 0.096 0.000 0.757 37 E CB 1.752 31.481 29.700 0.049 0.000 1.232 37 E HN 0.397 nan 8.360 nan 0.000 0.442 38 L N 3.362 124.658 121.223 0.122 0.000 2.363 38 L HA 0.124 4.465 4.340 0.000 0.000 0.286 38 L C 0.159 177.084 176.870 0.092 0.000 1.106 38 L CA 0.249 55.164 54.840 0.124 0.000 0.859 38 L CB 0.986 43.091 42.059 0.077 0.000 1.223 38 L HN 0.755 nan 8.230 nan 0.000 0.446 39 V N 4.074 124.048 119.914 0.101 0.000 2.446 39 V HA 0.101 4.221 4.120 0.000 0.000 0.244 39 V C 0.793 176.955 176.094 0.115 0.000 1.039 39 V CA 1.103 63.456 62.300 0.087 0.000 1.045 39 V CB 0.049 31.914 31.823 0.070 0.000 0.681 39 V HN 0.830 nan 8.190 nan 0.000 0.459 40 E N -0.445 119.836 120.200 0.135 0.000 2.369 40 E HA 0.696 5.046 4.350 0.000 0.000 0.270 40 E C -1.059 175.636 176.600 0.159 0.000 0.909 40 E CA -0.594 55.922 56.400 0.193 0.000 0.775 40 E CB 2.656 32.490 29.700 0.223 0.000 1.270 40 E HN 0.380 nan 8.360 nan 0.000 0.445 41 I N -2.005 118.688 120.570 0.205 0.000 2.802 41 I HA 0.748 4.919 4.170 0.000 0.000 0.298 41 I C -1.218 175.007 176.117 0.180 0.000 1.176 41 I CA -1.012 60.370 61.300 0.136 0.000 1.025 41 I CB 1.953 40.004 38.000 0.085 0.000 1.243 41 I HN 0.622 nan 8.210 nan 0.000 0.424 42 C N 3.875 123.237 119.300 0.103 0.000 2.698 42 C HA 0.775 5.235 4.460 0.000 0.000 0.309 42 C C -1.750 173.266 174.990 0.042 0.000 1.186 42 C CA 0.160 59.236 59.018 0.097 0.000 1.474 42 C CB 1.489 29.265 27.740 0.062 0.000 2.020 42 C HN 1.024 nan 8.230 nan 0.000 0.474 43 D N 2.060 122.483 120.400 0.039 0.000 2.812 43 D HA 0.184 4.824 4.640 0.000 0.000 0.210 43 D C 0.552 176.855 176.300 0.005 0.000 1.260 43 D CA 0.128 54.132 54.000 0.007 0.000 0.817 43 D CB 2.070 42.872 40.800 0.004 0.000 1.694 43 D HN 0.733 nan 8.370 nan 0.000 0.530 44 T N -0.117 114.428 114.554 -0.015 0.000 3.118 44 T HA 0.013 4.363 4.350 0.000 0.000 0.260 44 T C 0.763 175.453 174.700 -0.016 0.000 1.139 44 T CA 0.007 62.097 62.100 -0.016 0.000 1.085 44 T CB 0.050 68.896 68.868 -0.037 0.000 0.934 44 T HN 0.227 nan 8.240 nan 0.000 0.518 45 N N 2.062 120.752 118.700 -0.016 0.000 2.437 45 N HA 0.240 4.980 4.740 0.000 0.000 0.259 45 N C -2.329 173.179 175.510 -0.003 0.000 0.983 45 N CA -2.173 50.871 53.050 -0.010 0.000 0.937 45 N CB 2.278 40.758 38.487 -0.011 0.000 1.122 45 N HN -0.069 nan 8.380 nan 0.000 0.499 46 P HA -0.067 nan 4.420 nan 0.000 0.216 46 P C 0.728 178.027 177.300 -0.001 0.000 1.153 46 P CA 1.248 64.347 63.100 -0.001 0.000 0.848 46 P CB 0.507 32.205 31.700 -0.003 0.000 0.787 47 E N 0.018 120.217 120.200 -0.001 0.000 2.031 47 E HA -0.151 4.199 4.350 0.000 0.000 0.193 47 E C 2.161 178.762 176.600 0.002 0.000 0.994 47 E CA 1.313 57.713 56.400 -0.000 0.000 0.800 47 E CB -0.806 28.894 29.700 0.000 0.000 0.752 47 E HN 0.121 nan 8.360 nan 0.000 0.447 48 A N 1.891 124.713 122.820 0.003 0.000 1.892 48 A HA -0.219 4.101 4.320 0.000 0.000 0.218 48 A C 2.253 179.841 177.584 0.006 0.000 1.188 48 A CA 1.503 53.544 52.037 0.006 0.000 0.631 48 A CB -0.725 18.279 19.000 0.006 0.000 0.822 48 A HN 0.228 nan 8.150 nan 0.000 0.447 49 L N -0.468 120.759 121.223 0.006 0.000 2.079 49 L HA -0.196 4.144 4.340 0.000 0.000 0.210 49 L C 2.420 179.292 176.870 0.005 0.000 1.081 49 L CA 2.458 57.303 54.840 0.010 0.000 0.752 49 L CB -0.827 41.239 42.059 0.013 0.000 0.896 49 L HN 0.558 nan 8.230 nan 0.000 0.433 50 Q N -1.015 118.785 119.800 0.000 0.000 1.965 50 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 50 Q C 2.287 178.286 176.000 -0.002 0.000 0.981 50 Q CA 1.852 57.653 55.803 -0.004 0.000 0.834 50 Q CB -0.390 28.345 28.738 -0.005 0.000 0.900 50 Q HN 0.651 nan 8.270 nan 0.000 0.426 51 A N 0.817 123.637 122.820 0.000 0.000 1.954 51 A HA -0.330 3.990 4.320 0.000 0.000 0.222 51 A C 2.194 179.779 177.584 0.002 0.000 1.199 51 A CA 2.290 54.328 52.037 0.001 0.000 0.657 51 A CB -1.127 17.875 19.000 0.003 0.000 0.823 51 A HN 0.522 nan 8.150 nan 0.000 0.463 52 A N -1.309 121.513 122.820 0.005 0.000 1.898 52 A HA -0.087 4.233 4.320 0.000 0.000 0.214 52 A C 2.078 179.666 177.584 0.007 0.000 1.183 52 A CA 1.551 53.592 52.037 0.007 0.000 0.622 52 A CB -0.434 18.572 19.000 0.011 0.000 0.824 52 A HN 0.585 nan 8.150 nan 0.000 0.444 53 E N 0.518 120.721 120.200 0.005 0.000 2.110 53 E HA -0.145 4.205 4.350 0.000 0.000 0.193 53 E C 2.045 178.644 176.600 -0.002 0.000 0.988 53 E CA 1.136 57.538 56.400 0.002 0.000 0.804 53 E CB -0.215 29.480 29.700 -0.007 0.000 0.745 53 E HN 0.472 nan 8.360 nan 0.000 0.458 54 A N 0.790 123.608 122.820 -0.004 0.000 2.015 54 A HA 0.027 4.347 4.320 0.000 0.000 0.219 54 A C 2.218 179.799 177.584 -0.004 0.000 1.163 54 A CA 1.492 53.526 52.037 -0.005 0.000 0.646 54 A CB -0.312 18.685 19.000 -0.006 0.000 0.806 54 A HN 0.324 nan 8.150 nan 0.000 0.448 55 A N -0.959 121.860 122.820 -0.002 0.000 2.178 55 A HA 0.201 4.522 4.320 0.000 0.000 0.211 55 A C 1.967 179.550 177.584 -0.003 0.000 1.157 55 A CA 1.751 53.786 52.037 -0.003 0.000 0.780 55 A CB -0.361 18.637 19.000 -0.003 0.000 0.828 55 A HN 0.642 nan 8.150 nan 0.000 0.476 56 T N -6.253 108.302 114.554 0.001 0.000 2.964 56 T HA 0.403 4.753 4.350 0.000 0.000 0.250 56 T C 1.509 176.213 174.700 0.007 0.000 0.982 56 T CA 1.082 63.185 62.100 0.005 0.000 0.959 56 T CB -0.015 68.860 68.868 0.012 0.000 1.141 56 T HN 1.514 nan 8.240 nan 0.000 0.494 57 G N 2.064 110.867 108.800 0.004 0.000 2.166 57 G HA2 -0.050 3.911 3.960 0.000 0.000 0.260 57 G HA3 -0.050 3.911 3.960 0.000 0.000 0.260 57 G C 0.349 175.254 174.900 0.009 0.000 0.986 57 G CA 0.205 45.306 45.100 0.003 0.000 0.683 57 G HN 1.217 nan 8.290 nan 0.000 0.527 58 A N -0.499 122.333 122.820 0.020 0.000 2.287 58 A HA 0.747 5.067 4.320 0.000 0.000 0.273 58 A C 0.823 178.423 177.584 0.028 0.000 1.091 58 A CA 0.283 52.343 52.037 0.039 0.000 0.817 58 A CB 0.310 19.347 19.000 0.062 0.000 1.069 58 A HN 0.814 nan 8.150 nan 0.000 0.492 59 R N 1.366 121.894 120.500 0.045 0.000 2.399 59 R HA 0.214 4.554 4.340 0.000 0.000 0.324 59 R C -2.458 173.809 176.300 -0.055 0.000 1.030 59 R CA -1.152 54.930 56.100 -0.031 0.000 0.984 59 R CB 0.023 30.327 30.300 0.006 0.000 0.961 59 R HN 0.403 nan 8.270 nan 0.000 0.433 60 P HA 0.123 nan 4.420 nan 0.000 0.272 60 P C -1.048 176.055 177.300 -0.327 0.000 1.223 60 P CA 0.149 63.191 63.100 -0.097 0.000 0.784 60 P CB 0.525 32.177 31.700 -0.079 0.000 0.923 61 F N -0.795 119.154 119.950 -0.001 0.000 2.613 61 F HA 0.277 4.805 4.527 0.000 0.000 0.310 61 F C 1.142 176.938 175.800 -0.006 0.000 1.085 61 F CA -0.371 57.627 58.000 -0.002 0.000 0.945 61 F CB 1.878 40.879 39.000 0.001 0.000 1.298 61 F HN 0.213 nan 8.300 nan 0.000 0.455 62 S N -1.153 114.651 115.700 0.174 0.000 2.523 62 S HA 0.257 4.727 4.470 0.000 0.000 0.217 62 S C 0.077 174.722 174.600 0.076 0.000 0.996 62 S CA 0.258 58.511 58.200 0.088 0.000 0.921 62 S CB -0.002 63.225 63.200 0.044 0.000 0.829 62 S HN 0.598 nan 8.310 nan 0.000 0.495 63 S N 0.438 116.200 115.700 0.103 0.000 2.564 63 S HA 0.606 5.076 4.470 0.000 0.000 0.274 63 S C 0.302 174.920 174.600 0.030 0.000 1.124 63 S CA -0.810 57.422 58.200 0.053 0.000 0.869 63 S CB 1.481 64.704 63.200 0.039 0.000 1.105 63 S HN 0.111 nan 8.310 nan 0.000 0.472 64 L N 2.649 123.868 121.223 -0.005 0.000 2.013 64 L HA -0.022 4.318 4.340 0.000 0.000 0.212 64 L C 2.599 179.430 176.870 -0.065 0.000 1.073 64 L CA 2.869 57.681 54.840 -0.046 0.000 0.753 64 L CB -1.191 40.853 42.059 -0.024 0.000 0.890 64 L HN 1.029 nan 8.230 nan 0.000 0.432 65 S N -1.293 114.394 115.700 -0.023 0.000 2.419 65 S HA -0.196 4.275 4.470 0.000 0.000 0.235 65 S C 1.674 176.261 174.600 -0.023 0.000 1.019 65 S CA 1.564 59.752 58.200 -0.019 0.000 0.982 65 S CB -0.555 62.647 63.200 0.003 0.000 0.789 65 S HN 0.631 nan 8.310 nan 0.000 0.490 66 D N 0.769 121.172 120.400 0.005 0.000 2.183 66 D HA 0.040 4.681 4.640 0.000 0.000 0.205 66 D C 1.817 178.077 176.300 -0.066 0.000 0.962 66 D CA 0.934 54.980 54.000 0.076 0.000 0.849 66 D CB -0.386 40.554 40.800 0.233 0.000 0.978 66 D HN 0.507 nan 8.370 nan 0.000 0.488 67 M N -0.057 119.324 119.600 -0.365 0.000 2.296 67 M HA -0.067 4.414 4.480 0.000 0.000 0.265 67 M C 1.504 177.423 176.300 -0.635 0.000 1.064 67 M CA 1.065 55.640 55.300 -1.209 0.000 1.109 67 M CB 0.214 32.284 32.600 -0.882 0.000 1.396 67 M HN -0.040 nan 8.290 nan 0.000 0.430 68 L N -0.485 120.562 121.223 -0.294 0.000 2.084 68 L HA 0.021 4.362 4.340 0.000 0.000 0.202 68 L C 2.769 179.572 176.870 -0.111 0.000 1.074 68 L CA 0.837 55.572 54.840 -0.174 0.000 0.757 68 L CB -1.000 40.999 42.059 -0.100 0.000 0.918 68 L HN 0.336 nan 8.230 nan 0.000 0.444 69 A N -0.531 122.250 122.820 -0.065 0.000 1.940 69 A HA -0.294 4.027 4.320 0.000 0.000 0.221 69 A C 2.160 179.752 177.584 0.014 0.000 1.190 69 A CA 2.202 54.232 52.037 -0.013 0.000 0.647 69 A CB -0.354 18.655 19.000 0.016 0.000 0.821 69 A HN 0.580 nan 8.150 nan 0.000 0.457 70 Q N -1.788 118.035 119.800 0.039 0.000 2.477 70 Q HA 0.180 4.520 4.340 0.000 0.000 0.252 70 Q C 1.334 177.413 176.000 0.132 0.000 0.869 70 Q CA 0.154 56.034 55.803 0.129 0.000 0.969 70 Q CB 0.182 29.083 28.738 0.273 0.000 1.144 70 Q HN 0.593 nan 8.270 nan 0.000 0.577 71 G N 1.694 110.508 108.800 0.023 0.000 2.771 71 G HA2 -0.119 3.841 3.960 0.000 0.000 0.242 71 G HA3 -0.119 3.841 3.960 0.000 0.000 0.242 71 G C 0.215 175.107 174.900 -0.012 0.000 1.233 71 G CA 0.306 45.406 45.100 0.001 0.000 0.858 71 G HN 0.571 nan 8.290 nan 0.000 0.591 72 N N -0.815 117.892 118.700 0.013 0.000 2.193 72 N HA 0.363 5.103 4.740 0.000 0.000 0.210 72 N C 0.996 176.492 175.510 -0.024 0.000 1.215 72 N CA 0.219 53.265 53.050 -0.007 0.000 0.901 72 N CB 0.395 38.889 38.487 0.012 0.000 1.060 72 N HN 0.717 nan 8.380 nan 0.000 0.508 73 A N 1.196 124.005 122.820 -0.019 0.000 2.630 73 A HA -0.159 4.161 4.320 0.000 0.000 0.231 73 A C 0.712 178.274 177.584 -0.036 0.000 1.023 73 A CA 0.689 52.715 52.037 -0.018 0.000 0.773 73 A CB 0.081 19.088 19.000 0.011 0.000 0.923 73 A HN 0.417 nan 8.150 nan 0.000 0.497 74 D N 0.641 121.008 120.400 -0.054 0.000 2.194 74 D HA 0.229 4.869 4.640 0.000 0.000 0.204 74 D C 0.689 176.999 176.300 0.016 0.000 0.964 74 D CA 1.843 55.817 54.000 -0.043 0.000 0.846 74 D CB 0.087 40.855 40.800 -0.053 0.000 0.962 74 D HN 0.800 nan 8.370 nan 0.000 0.490 75 A N 0.578 123.436 122.820 0.062 0.000 2.459 75 A HA 0.582 4.902 4.320 0.000 0.000 0.296 75 A C -1.170 176.570 177.584 0.259 0.000 1.039 75 A CA -0.570 51.594 52.037 0.211 0.000 0.698 75 A CB 1.304 20.485 19.000 0.301 0.000 1.261 75 A HN 0.033 nan 8.150 nan 0.000 0.405 76 L N 2.403 123.740 121.223 0.190 0.000 2.307 76 L HA 0.554 4.894 4.340 0.000 0.000 0.284 76 L C -0.663 176.271 176.870 0.107 0.000 1.023 76 L CA -1.084 53.834 54.840 0.130 0.000 0.810 76 L CB 1.921 44.009 42.059 0.048 0.000 1.231 76 L HN 0.460 nan 8.230 nan 0.000 0.423 77 V N 4.943 124.892 119.914 0.059 0.000 2.364 77 V HA 0.252 4.373 4.120 0.000 0.000 0.272 77 V C 0.272 176.291 176.094 -0.125 0.000 1.036 77 V CA -0.433 61.841 62.300 -0.043 0.000 0.880 77 V CB 1.332 33.107 31.823 -0.080 0.000 0.991 77 V HN 0.496 nan 8.190 nan 0.000 0.460 78 L N 4.922 126.047 121.223 -0.164 0.000 2.334 78 L HA 0.498 4.838 4.340 0.000 0.000 0.286 78 L C 0.936 177.638 176.870 -0.280 0.000 1.108 78 L CA -0.052 54.666 54.840 -0.204 0.000 0.875 78 L CB 0.501 42.425 42.059 -0.225 0.000 1.246 78 L HN 0.728 nan 8.230 nan 0.000 0.439 79 A N 1.700 124.405 122.820 -0.191 0.000 2.713 79 A HA 0.327 4.648 4.320 0.000 0.000 0.296 79 A C 0.824 178.387 177.584 -0.034 0.000 1.255 79 A CA -0.375 51.576 52.037 -0.144 0.000 0.955 79 A CB -0.219 18.642 19.000 -0.232 0.000 1.149 79 A HN 0.609 nan 8.150 nan 0.000 0.538 80 T N -2.387 112.174 114.554 0.013 0.000 2.810 80 T HA 0.515 4.866 4.350 0.000 0.000 0.277 80 T C -2.837 171.713 174.700 -0.250 0.000 0.973 80 T CA -2.075 59.969 62.100 -0.093 0.000 0.949 80 T CB 0.054 68.874 68.868 -0.081 0.000 1.075 80 T HN 0.030 nan 8.240 nan 0.000 0.537 81 P HA 0.075 nan 4.420 nan 0.000 0.261 81 P C 0.668 177.499 177.300 -0.782 0.000 1.173 81 P CA 0.241 62.503 63.100 -1.397 0.000 0.760 81 P CB 0.225 31.062 31.700 -1.438 0.000 0.783 82 S N 3.056 118.409 115.700 -0.578 0.000 2.374 82 S HA -0.165 4.305 4.470 0.000 0.000 0.227 82 S C 2.191 176.524 174.600 -0.444 0.000 1.037 82 S CA 1.799 59.600 58.200 -0.664 0.000 1.024 82 S CB -1.008 62.196 63.200 0.008 0.000 0.861 82 S HN 0.751 nan 8.310 nan 0.000 0.456 83 G N 1.012 109.848 108.800 0.060 0.000 2.498 83 G HA2 -0.090 3.870 3.960 0.000 0.000 0.219 83 G HA3 -0.090 3.870 3.960 0.000 0.000 0.219 83 G C 1.144 176.293 174.900 0.414 0.000 1.119 83 G CA 0.457 45.759 45.100 0.337 0.000 0.766 83 G HN 0.485 nan 8.290 nan 0.000 0.552 84 L N -0.836 120.511 121.223 0.207 0.000 2.509 84 L HA 0.182 4.522 4.340 0.000 0.000 0.222 84 L C 2.266 179.279 176.870 0.240 0.000 1.123 84 L CA 0.079 55.090 54.840 0.285 0.000 0.856 84 L CB -0.325 41.786 42.059 0.086 0.000 0.985 84 L HN 0.276 nan 8.230 nan 0.000 0.456 85 H N 0.386 119.515 119.070 0.099 0.000 2.352 85 H HA -0.125 4.431 4.556 0.000 0.000 0.299 85 H C -0.552 174.756 175.328 -0.034 0.000 1.097 85 H CA 1.122 57.183 56.048 0.023 0.000 1.311 85 H CB -0.805 28.962 29.762 0.007 0.000 1.377 85 H HN 0.310 nan 8.280 nan 0.000 0.504 86 P HA -0.165 nan 4.420 nan 0.000 0.216 86 P C 0.681 177.796 177.300 -0.308 0.000 1.153 86 P CA 1.282 64.206 63.100 -0.294 0.000 0.844 86 P CB -0.267 31.050 31.700 -0.639 0.000 0.787 87 W N 0.432 121.775 121.300 0.071 0.000 2.388 87 W HA -0.023 4.638 4.660 0.000 0.000 0.294 87 W C 2.639 179.184 176.519 0.043 0.000 1.212 87 W CA 0.584 57.961 57.345 0.054 0.000 1.271 87 W CB -1.273 28.228 29.460 0.069 0.000 1.126 87 W HN 0.020 nan 8.180 nan 0.000 0.535 88 Q N 0.423 120.351 119.800 0.212 0.000 2.046 88 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 88 Q C 2.541 178.582 176.000 0.069 0.000 0.975 88 Q CA 1.671 57.548 55.803 0.123 0.000 0.836 88 Q CB -0.755 28.048 28.738 0.107 0.000 0.896 88 Q HN 0.312 nan 8.270 nan 0.000 0.428 89 A N 1.064 123.911 122.820 0.045 0.000 1.948 89 A HA -0.207 4.113 4.320 0.000 0.000 0.220 89 A C 2.025 179.613 177.584 0.007 0.000 1.177 89 A CA 1.352 53.398 52.037 0.015 0.000 0.636 89 A CB -0.709 18.286 19.000 -0.009 0.000 0.815 89 A HN 0.327 nan 8.150 nan 0.000 0.449 90 I N -1.215 119.358 120.570 0.005 0.000 2.286 90 I HA -0.198 3.972 4.170 0.000 0.000 0.245 90 I C 2.568 178.707 176.117 0.036 0.000 1.104 90 I CA 1.584 62.889 61.300 0.009 0.000 1.397 90 I CB -0.431 37.578 38.000 0.016 0.000 1.072 90 I HN 0.483 nan 8.210 nan 0.000 0.417 91 E N 1.087 121.324 120.200 0.061 0.000 2.051 91 E HA -0.182 4.168 4.350 0.000 0.000 0.192 91 E C 2.349 178.959 176.600 0.017 0.000 0.991 91 E CA 1.353 57.781 56.400 0.045 0.000 0.799 91 E CB 0.174 29.908 29.700 0.056 0.000 0.748 91 E HN 0.232 nan 8.360 nan 0.000 0.449 92 V N 1.194 121.117 119.914 0.015 0.000 2.392 92 V HA -0.295 3.825 4.120 0.000 0.000 0.249 92 V C 2.385 178.474 176.094 -0.009 0.000 1.059 92 V CA 1.857 64.156 62.300 -0.001 0.000 1.051 92 V CB -0.725 31.104 31.823 0.010 0.000 0.658 92 V HN 0.410 nan 8.190 nan 0.000 0.455 93 A N -0.769 122.051 122.820 -0.001 0.000 1.930 93 A HA -0.238 4.082 4.320 0.000 0.000 0.217 93 A C 2.130 179.705 177.584 -0.016 0.000 1.175 93 A CA 1.564 53.596 52.037 -0.008 0.000 0.627 93 A CB -0.405 18.593 19.000 -0.003 0.000 0.815 93 A HN 0.622 nan 8.150 nan 0.000 0.443 94 Q N -0.625 119.171 119.800 -0.008 0.000 2.436 94 Q HA 0.125 4.465 4.340 0.000 0.000 0.209 94 Q C 1.763 177.753 176.000 -0.016 0.000 0.965 94 Q CA 0.710 56.509 55.803 -0.007 0.000 0.910 94 Q CB -0.237 28.504 28.738 0.005 0.000 0.980 94 Q HN 0.642 nan 8.270 nan 0.000 0.491 95 A N 0.373 123.179 122.820 -0.023 0.000 2.259 95 A HA 0.302 4.622 4.320 0.000 0.000 0.208 95 A C 1.433 178.985 177.584 -0.054 0.000 1.201 95 A CA 0.553 52.568 52.037 -0.037 0.000 0.824 95 A CB -0.545 18.430 19.000 -0.043 0.000 0.838 95 A HN 0.409 nan 8.150 nan 0.000 0.485 96 G N -0.185 108.580 108.800 -0.058 0.000 2.179 96 G HA2 -0.267 3.694 3.960 0.000 0.000 0.257 96 G HA3 -0.267 3.694 3.960 0.000 0.000 0.257 96 G C 0.212 175.015 174.900 -0.161 0.000 1.010 96 G CA 0.536 45.584 45.100 -0.087 0.000 0.736 96 G HN 0.611 nan 8.290 nan 0.000 0.513 97 R N -0.468 119.941 120.500 -0.151 0.000 2.856 97 R HA 0.567 4.907 4.340 0.000 0.000 0.258 97 R C -0.031 176.146 176.300 -0.205 0.000 1.066 97 R CA -0.956 55.005 56.100 -0.232 0.000 1.045 97 R CB 0.576 30.807 30.300 -0.115 0.000 1.178 97 R HN 0.340 nan 8.270 nan 0.000 0.499 98 H N -0.165 118.945 119.070 0.067 0.000 2.547 98 H HA 0.301 4.857 4.556 0.000 0.000 0.362 98 H C -0.204 175.208 175.328 0.141 0.000 1.181 98 H CA -0.335 55.787 56.048 0.124 0.000 1.376 98 H CB 1.119 30.988 29.762 0.179 0.000 1.488 98 H HN 0.065 nan 8.280 nan 0.000 0.583 99 V N 2.788 122.894 119.914 0.320 0.000 2.487 99 V HA 0.161 4.281 4.120 0.000 0.000 0.298 99 V C -0.172 176.095 176.094 0.289 0.000 1.028 99 V CA -0.729 61.703 62.300 0.220 0.000 0.860 99 V CB 2.045 33.943 31.823 0.124 0.000 0.991 99 V HN 0.433 nan 8.190 nan 0.000 0.427 100 V N 4.104 124.134 119.914 0.192 0.000 2.304 100 V HA 0.404 4.524 4.120 0.000 0.000 0.278 100 V C 0.241 176.349 176.094 0.024 0.000 1.018 100 V CA -0.167 62.226 62.300 0.155 0.000 0.814 100 V CB 1.665 33.518 31.823 0.050 0.000 1.021 100 V HN 0.863 nan 8.190 nan 0.000 0.440 101 S N 4.345 120.046 115.700 0.003 0.000 2.462 101 S HA 0.425 4.895 4.470 0.000 0.000 0.294 101 S C 0.050 174.524 174.600 -0.209 0.000 1.144 101 S CA -0.605 57.494 58.200 -0.169 0.000 1.088 101 S CB 0.955 64.073 63.200 -0.138 0.000 1.009 101 S HN 0.701 nan 8.310 nan 0.000 0.484 102 E N 2.299 122.283 120.200 -0.361 0.000 2.447 102 E HA 0.099 4.449 4.350 0.000 0.000 0.259 102 E C -0.071 176.501 176.600 -0.047 0.000 1.196 102 E CA 0.099 56.415 56.400 -0.141 0.000 0.995 102 E CB 0.389 30.063 29.700 -0.044 0.000 0.974 102 E HN 0.689 nan 8.360 nan 0.000 0.465 103 K N 1.307 121.746 120.400 0.065 0.000 2.118 103 K HA 0.417 4.737 4.320 0.000 0.000 0.264 103 K C -2.359 174.358 176.600 0.195 0.000 1.000 103 K CA -1.754 54.581 56.287 0.079 0.000 0.929 103 K CB -0.434 32.033 32.500 -0.054 0.000 1.021 103 K HN 0.121 nan 8.250 nan 0.000 0.463 104 P HA 0.024 nan 4.420 nan 0.000 0.274 104 P C 0.435 177.865 177.300 0.217 0.000 1.246 104 P CA -0.451 62.727 63.100 0.130 0.000 0.795 104 P CB 0.633 32.404 31.700 0.119 0.000 1.006 105 M N -0.413 119.275 119.600 0.146 0.000 2.394 105 M HA 0.250 4.730 4.480 0.000 0.000 0.264 105 M C 0.484 176.888 176.300 0.173 0.000 1.073 105 M CA 1.188 56.584 55.300 0.159 0.000 1.111 105 M CB -0.200 32.434 32.600 0.057 0.000 1.401 105 M HN 0.267 nan 8.290 nan 0.000 0.448 106 A N 0.401 123.292 122.820 0.118 0.000 2.602 106 A HA 0.545 4.866 4.320 0.000 0.000 0.290 106 A C 0.444 178.092 177.584 0.106 0.000 1.114 106 A CA -0.088 51.989 52.037 0.066 0.000 0.683 106 A CB 0.695 19.685 19.000 -0.017 0.000 1.281 106 A HN 0.349 nan 8.150 nan 0.000 0.416 107 T N -1.943 112.685 114.554 0.123 0.000 3.044 107 T HA 0.314 4.664 4.350 0.000 0.000 0.250 107 T C 0.582 175.389 174.700 0.179 0.000 1.081 107 T CA 0.378 62.586 62.100 0.180 0.000 1.040 107 T CB -0.121 68.878 68.868 0.218 0.000 0.962 107 T HN 0.553 nan 8.240 nan 0.000 0.506 108 R N 0.014 120.596 120.500 0.136 0.000 2.561 108 R HA 0.329 4.669 4.340 0.000 0.000 0.297 108 R C 0.403 176.787 176.300 0.141 0.000 0.969 108 R CA -0.909 55.276 56.100 0.142 0.000 0.879 108 R CB 1.251 31.620 30.300 0.115 0.000 1.178 108 R HN 0.301 nan 8.270 nan 0.000 0.445 109 W N 4.333 125.627 121.300 -0.010 0.000 2.305 109 W HA -0.272 4.388 4.660 0.000 0.000 0.308 109 W C 0.463 176.958 176.519 -0.041 0.000 1.226 109 W CA 1.767 59.094 57.345 -0.030 0.000 1.253 109 W CB 0.398 29.838 29.460 -0.034 0.000 1.146 109 W HN 0.676 nan 8.180 nan 0.000 0.507 110 E N -0.075 120.036 120.200 -0.149 0.000 2.216 110 E HA -0.162 4.188 4.350 0.000 0.000 0.192 110 E C 1.560 177.982 176.600 -0.297 0.000 0.988 110 E CA 1.143 57.375 56.400 -0.280 0.000 0.834 110 E CB -0.235 29.412 29.700 -0.088 0.000 0.772 110 E HN 0.292 nan 8.360 nan 0.000 0.479 111 D N 0.171 120.424 120.400 -0.244 0.000 2.123 111 D HA -0.086 4.554 4.640 0.000 0.000 0.200 111 D C 1.946 178.018 176.300 -0.379 0.000 0.976 111 D CA 1.134 54.897 54.000 -0.395 0.000 0.831 111 D CB -0.528 40.042 40.800 -0.382 0.000 0.974 111 D HN 0.227 nan 8.370 nan 0.000 0.469 112 G N 0.879 109.499 108.800 -0.300 0.000 2.418 112 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 112 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 112 G C 1.648 176.326 174.900 -0.371 0.000 1.158 112 G CA 0.580 45.516 45.100 -0.275 0.000 0.771 112 G HN 0.242 nan 8.290 nan 0.000 0.545 113 K N -0.249 119.819 120.400 -0.553 0.000 2.097 113 K HA 0.003 4.323 4.320 0.000 0.000 0.205 113 K C 2.571 178.979 176.600 -0.319 0.000 1.050 113 K CA 0.715 56.701 56.287 -0.503 0.000 0.938 113 K CB -0.101 32.029 32.500 -0.617 0.000 0.718 113 K HN 0.166 nan 8.250 nan 0.000 0.442 114 R N 0.766 121.078 120.500 -0.313 0.000 2.075 114 R HA -0.074 4.266 4.340 0.000 0.000 0.232 114 R C 2.252 178.420 176.300 -0.221 0.000 1.126 114 R CA 1.330 57.282 56.100 -0.247 0.000 0.963 114 R CB -0.087 30.045 30.300 -0.279 0.000 0.858 114 R HN 0.141 nan 8.270 nan 0.000 0.435 115 M N -0.252 119.194 119.600 -0.257 0.000 2.110 115 M HA -0.250 4.230 4.480 0.000 0.000 0.257 115 M C 2.247 178.467 176.300 -0.133 0.000 1.071 115 M CA 1.931 57.118 55.300 -0.188 0.000 1.096 115 M CB -0.274 32.221 32.600 -0.174 0.000 1.300 115 M HN 0.061 nan 8.290 nan 0.000 0.411 116 V N 0.170 119.997 119.914 -0.145 0.000 2.332 116 V HA -0.305 3.815 4.120 0.000 0.000 0.248 116 V C 2.346 178.383 176.094 -0.094 0.000 1.055 116 V CA 1.786 64.020 62.300 -0.111 0.000 1.038 116 V CB -0.743 31.006 31.823 -0.123 0.000 0.651 116 V HN 0.451 nan 8.190 nan 0.000 0.450 117 K N -0.243 120.091 120.400 -0.109 0.000 2.097 117 K HA -0.129 4.191 4.320 0.000 0.000 0.205 117 K C 2.221 178.784 176.600 -0.062 0.000 1.050 117 K CA 1.369 57.606 56.287 -0.083 0.000 0.938 117 K CB -0.224 32.222 32.500 -0.091 0.000 0.718 117 K HN 0.454 nan 8.250 nan 0.000 0.442 118 A N 0.834 123.613 122.820 -0.068 0.000 1.877 118 A HA -0.182 4.139 4.320 0.000 0.000 0.216 118 A C 2.487 180.052 177.584 -0.031 0.000 1.186 118 A CA 1.662 53.673 52.037 -0.044 0.000 0.620 118 A CB -0.961 18.012 19.000 -0.045 0.000 0.822 118 A HN 0.495 nan 8.150 nan 0.000 0.443 119 C N -0.489 118.792 119.300 -0.032 0.000 2.429 119 C HA -0.089 4.372 4.460 0.000 0.000 0.277 119 C C 2.366 177.347 174.990 -0.014 0.000 1.262 119 C CA 0.813 59.823 59.018 -0.013 0.000 1.733 119 C CB -1.270 26.465 27.740 -0.009 0.000 2.010 119 C HN 0.604 nan 8.230 nan 0.000 0.483 120 D N 0.927 121.310 120.400 -0.029 0.000 2.177 120 D HA -0.178 4.462 4.640 0.000 0.000 0.189 120 D C 1.993 178.283 176.300 -0.017 0.000 1.002 120 D CA 1.632 55.616 54.000 -0.026 0.000 0.845 120 D CB -0.604 40.176 40.800 -0.034 0.000 0.960 120 D HN 0.617 nan 8.370 nan 0.000 0.447 121 E N 0.182 120.370 120.200 -0.020 0.000 2.110 121 E HA -0.097 4.253 4.350 0.000 0.000 0.193 121 E C 2.001 178.596 176.600 -0.009 0.000 0.988 121 E CA 0.991 57.382 56.400 -0.014 0.000 0.804 121 E CB -0.073 29.617 29.700 -0.016 0.000 0.745 121 E HN 0.240 nan 8.360 nan 0.000 0.458 122 A N 0.311 123.126 122.820 -0.008 0.000 2.067 122 A HA 0.143 4.464 4.320 0.000 0.000 0.217 122 A C 1.833 179.418 177.584 0.001 0.000 1.156 122 A CA 1.014 53.047 52.037 -0.007 0.000 0.683 122 A CB -0.330 18.664 19.000 -0.011 0.000 0.808 122 A HN 0.350 nan 8.150 nan 0.000 0.455 123 G N -1.718 107.088 108.800 0.010 0.000 2.142 123 G HA2 -0.124 3.836 3.960 0.000 0.000 0.225 123 G HA3 -0.124 3.836 3.960 0.000 0.000 0.225 123 G C -0.033 174.907 174.900 0.067 0.000 1.015 123 G CA 0.133 45.248 45.100 0.026 0.000 0.716 123 G HN 0.855 nan 8.290 nan 0.000 0.508 124 V N -0.200 119.761 119.914 0.079 0.000 2.667 124 V HA 0.664 4.784 4.120 0.000 0.000 0.308 124 V C 1.017 177.228 176.094 0.196 0.000 1.048 124 V CA -1.281 61.138 62.300 0.197 0.000 0.928 124 V CB 1.745 33.627 31.823 0.098 0.000 1.004 124 V HN 0.387 nan 8.190 nan 0.000 0.444 125 R N 2.278 122.960 120.500 0.303 0.000 2.585 125 R HA 0.250 4.590 4.340 0.000 0.000 0.275 125 R C -0.744 175.579 176.300 0.038 0.000 1.018 125 R CA 0.032 56.139 56.100 0.012 0.000 1.072 125 R CB 0.079 30.333 30.300 -0.077 0.000 0.953 125 R HN 0.471 nan 8.270 nan 0.000 0.419 126 L N 5.809 126.943 121.223 -0.149 0.000 2.345 126 L HA 0.469 4.809 4.340 0.000 0.000 0.274 126 L C -1.601 175.174 176.870 -0.157 0.000 0.999 126 L CA -0.219 54.590 54.840 -0.051 0.000 0.849 126 L CB 0.566 42.598 42.059 -0.046 0.000 1.220 126 L HN 0.492 nan 8.230 nan 0.000 0.422 127 F N 4.292 124.263 119.950 0.035 0.000 2.421 127 F HA 0.659 5.187 4.527 0.000 0.000 0.337 127 F C 0.178 176.007 175.800 0.048 0.000 1.105 127 F CA -0.770 57.266 58.000 0.060 0.000 1.049 127 F CB 1.918 40.975 39.000 0.094 0.000 1.139 127 F HN 0.104 nan 8.300 nan 0.000 0.479 128 V N 3.880 123.921 119.914 0.210 0.000 2.448 128 V HA 0.269 4.389 4.120 0.000 0.000 0.295 128 V C -0.348 175.744 176.094 -0.004 0.000 1.025 128 V CA -1.036 61.314 62.300 0.083 0.000 0.859 128 V CB 1.653 33.493 31.823 0.029 0.000 0.988 128 V HN 0.472 nan 8.190 nan 0.000 0.431 129 V N 6.220 126.013 119.914 -0.202 0.000 2.425 129 V HA 0.203 4.323 4.120 0.000 0.000 0.276 129 V C 0.429 176.281 176.094 -0.403 0.000 1.017 129 V CA 0.105 62.019 62.300 -0.645 0.000 1.062 129 V CB 0.235 31.784 31.823 -0.456 0.000 0.997 129 V HN 0.710 nan 8.190 nan 0.000 0.476 130 K N 5.562 125.708 120.400 -0.423 0.000 2.753 130 K HA 0.205 4.525 4.320 0.000 0.000 0.185 130 K C 1.060 177.529 176.600 -0.218 0.000 1.071 130 K CA -0.343 55.822 56.287 -0.203 0.000 0.999 130 K CB 1.500 33.900 32.500 -0.168 0.000 1.244 130 K HN 0.757 nan 8.250 nan 0.000 0.594 131 Q N 0.321 119.947 119.800 -0.290 0.000 2.297 131 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 131 Q C 0.280 176.189 176.000 -0.153 0.000 0.962 131 Q CA 1.281 56.953 55.803 -0.217 0.000 0.879 131 Q CB 0.092 28.606 28.738 -0.373 0.000 0.947 131 Q HN 0.162 nan 8.270 nan 0.000 0.462 132 N N 1.672 120.261 118.700 -0.186 0.000 2.289 132 N HA -0.078 4.662 4.740 0.000 0.000 0.184 132 N C 1.513 176.943 175.510 -0.133 0.000 1.016 132 N CA 0.861 53.819 53.050 -0.152 0.000 0.872 132 N CB -0.279 38.086 38.487 -0.203 0.000 0.973 132 N HN 0.342 nan 8.380 nan 0.000 0.433 133 R N 0.358 120.689 120.500 -0.280 0.000 2.249 133 R HA 0.020 4.360 4.340 0.000 0.000 0.230 133 R C 1.174 177.417 176.300 -0.095 0.000 1.121 133 R CA 0.762 56.569 56.100 -0.487 0.000 0.997 133 R CB 0.067 29.855 30.300 -0.853 0.000 0.867 133 R HN 0.248 nan 8.270 nan 0.000 0.465 134 R N 0.138 120.623 120.500 -0.025 0.000 2.300 134 R HA 0.091 4.432 4.340 0.000 0.000 0.199 134 R C -0.071 176.283 176.300 0.089 0.000 0.920 134 R CA -0.152 55.984 56.100 0.059 0.000 1.046 134 R CB -0.134 30.203 30.300 0.061 0.000 0.984 134 R HN 0.120 nan 8.270 nan 0.000 0.493 135 N N 1.748 120.497 118.700 0.082 0.000 2.292 135 N HA -0.089 4.651 4.740 0.000 0.000 0.258 135 N C 1.005 176.591 175.510 0.127 0.000 1.261 135 N CA 0.389 53.500 53.050 0.102 0.000 0.845 135 N CB 0.705 39.254 38.487 0.103 0.000 1.064 135 N HN 0.125 nan 8.380 nan 0.000 0.471 136 A N 2.324 125.210 122.820 0.110 0.000 1.930 136 A HA -0.176 4.145 4.320 0.000 0.000 0.217 136 A C 2.083 179.729 177.584 0.103 0.000 1.175 136 A CA 1.953 54.053 52.037 0.104 0.000 0.627 136 A CB -1.015 18.038 19.000 0.087 0.000 0.815 136 A HN 0.796 nan 8.150 nan 0.000 0.443 137 T N -0.527 114.089 114.554 0.103 0.000 2.635 137 T HA -0.181 4.169 4.350 0.000 0.000 0.267 137 T C 1.759 176.563 174.700 0.174 0.000 1.040 137 T CA 1.672 63.841 62.100 0.114 0.000 1.156 137 T CB -0.656 68.283 68.868 0.117 0.000 0.863 137 T HN 0.315 nan 8.240 nan 0.000 0.430 138 L N 0.304 121.645 121.223 0.197 0.000 2.313 138 L HA 0.026 4.366 4.340 0.000 0.000 0.214 138 L C 3.228 180.248 176.870 0.249 0.000 1.119 138 L CA 0.667 55.657 54.840 0.249 0.000 0.809 138 L CB -0.536 41.719 42.059 0.326 0.000 0.933 138 L HN 0.201 nan 8.230 nan 0.000 0.449 139 Q N 0.142 120.085 119.800 0.238 0.000 2.119 139 Q HA -0.108 4.232 4.340 0.000 0.000 0.201 139 Q C 2.383 178.475 176.000 0.154 0.000 0.972 139 Q CA 1.254 57.182 55.803 0.209 0.000 0.847 139 Q CB -0.092 28.756 28.738 0.182 0.000 0.903 139 Q HN 0.528 nan 8.270 nan 0.000 0.433 140 L N -0.213 121.107 121.223 0.162 0.000 2.046 140 L HA -0.168 4.173 4.340 0.000 0.000 0.208 140 L C 2.389 179.463 176.870 0.340 0.000 1.077 140 L CA 1.039 56.002 54.840 0.205 0.000 0.747 140 L CB -0.607 41.522 42.059 0.117 0.000 0.896 140 L HN 0.064 nan 8.230 nan 0.000 0.432 141 V N 0.201 120.328 119.914 0.354 0.000 2.343 141 V HA -0.283 3.837 4.120 0.000 0.000 0.247 141 V C 2.521 178.691 176.094 0.126 0.000 1.051 141 V CA 1.968 64.462 62.300 0.324 0.000 1.036 141 V CB -0.533 31.440 31.823 0.251 0.000 0.654 141 V HN 0.407 nan 8.190 nan 0.000 0.451 142 K N 0.712 121.119 120.400 0.011 0.000 2.057 142 K HA -0.164 4.156 4.320 0.000 0.000 0.207 142 K C 2.082 178.633 176.600 -0.082 0.000 1.049 142 K CA 1.589 57.779 56.287 -0.161 0.000 0.931 142 K CB -0.277 32.065 32.500 -0.262 0.000 0.714 142 K HN 0.348 nan 8.250 nan 0.000 0.440 143 K N -0.103 120.288 120.400 -0.015 0.000 2.032 143 K HA -0.106 4.214 4.320 0.000 0.000 0.209 143 K C 2.151 178.680 176.600 -0.119 0.000 1.048 143 K CA 1.356 57.611 56.287 -0.053 0.000 0.927 143 K CB -0.328 32.148 32.500 -0.042 0.000 0.712 143 K HN 0.276 nan 8.250 nan 0.000 0.441 144 A N 1.225 123.984 122.820 -0.102 0.000 1.940 144 A HA -0.181 4.139 4.320 0.000 0.000 0.219 144 A C 2.066 179.604 177.584 -0.077 0.000 1.176 144 A CA 1.447 53.321 52.037 -0.272 0.000 0.631 144 A CB -0.523 18.231 19.000 -0.410 0.000 0.814 144 A HN 0.210 nan 8.150 nan 0.000 0.446 145 I N -1.184 119.418 120.570 0.052 0.000 2.296 145 I HA -0.165 4.005 4.170 0.000 0.000 0.242 145 I C 2.475 178.564 176.117 -0.047 0.000 1.087 145 I CA 1.253 62.593 61.300 0.066 0.000 1.393 145 I CB -0.393 37.552 38.000 -0.091 0.000 1.093 145 I HN 0.360 nan 8.210 nan 0.000 0.421 146 E N 0.567 120.718 120.200 -0.082 0.000 2.110 146 E HA -0.283 4.067 4.350 0.000 0.000 0.193 146 E C 2.139 178.695 176.600 -0.074 0.000 0.988 146 E CA 1.099 57.453 56.400 -0.077 0.000 0.804 146 E CB -0.080 29.579 29.700 -0.069 0.000 0.745 146 E HN 0.483 nan 8.360 nan 0.000 0.458 147 Q N -0.881 118.858 119.800 -0.103 0.000 2.234 147 Q HA -0.100 4.240 4.340 0.000 0.000 0.206 147 Q C 1.200 177.142 176.000 -0.097 0.000 0.980 147 Q CA 1.030 56.764 55.803 -0.114 0.000 0.869 147 Q CB 0.169 28.784 28.738 -0.204 0.000 0.912 147 Q HN 0.457 nan 8.270 nan 0.000 0.436 148 G N -0.007 108.739 108.800 -0.089 0.000 2.148 148 G HA2 -0.265 3.695 3.960 0.000 0.000 0.203 148 G HA3 -0.265 3.695 3.960 0.000 0.000 0.203 148 G C 0.546 175.404 174.900 -0.070 0.000 0.993 148 G CA 0.196 45.258 45.100 -0.064 0.000 0.661 148 G HN 0.277 nan 8.290 nan 0.000 0.518 149 R N -0.742 119.672 120.500 -0.142 0.000 2.235 149 R HA 0.249 4.589 4.340 0.000 0.000 0.213 149 R C 1.883 178.152 176.300 -0.052 0.000 1.059 149 R CA 0.933 56.905 56.100 -0.213 0.000 0.997 149 R CB -0.242 29.687 30.300 -0.619 0.000 0.884 149 R HN 0.426 nan 8.270 nan 0.000 0.462 150 F N 0.763 120.708 119.950 -0.009 0.000 2.407 150 F HA 0.084 4.612 4.527 0.000 0.000 0.299 150 F C 1.935 177.634 175.800 -0.169 0.000 1.097 150 F CA 0.933 58.894 58.000 -0.064 0.000 1.422 150 F CB -0.344 38.556 39.000 -0.167 0.000 1.067 150 F HN 0.186 nan 8.300 nan 0.000 0.539 151 G N 0.393 109.193 108.800 0.000 0.000 2.575 151 G HA2 -0.388 3.572 3.960 0.000 0.000 0.267 151 G HA3 -0.388 3.572 3.960 0.000 0.000 0.267 151 G C -0.142 174.654 174.900 -0.174 0.000 1.264 151 G CA -0.078 44.974 45.100 -0.080 0.000 0.935 151 G HN 0.414 nan 8.290 nan 0.000 0.568 152 R N -0.015 120.344 120.500 -0.235 0.000 2.489 152 R HA 0.455 4.795 4.340 0.000 0.000 0.287 152 R C 0.560 176.477 176.300 -0.637 0.000 1.053 152 R CA -0.007 55.894 56.100 -0.333 0.000 1.036 152 R CB -0.108 30.102 30.300 -0.149 0.000 0.966 152 R HN 0.447 nan 8.270 nan 0.000 0.432 153 I N 6.190 126.409 120.570 -0.586 0.000 2.395 153 I HA 0.084 4.254 4.170 0.000 0.000 0.289 153 I C -0.010 175.887 176.117 -0.367 0.000 1.023 153 I CA -0.226 60.712 61.300 -0.604 0.000 1.350 153 I CB 0.858 38.461 38.000 -0.662 0.000 1.409 153 I HN 0.762 nan 8.210 nan 0.000 0.507 154 Y N 4.419 124.629 120.300 -0.150 0.000 2.539 154 Y HA 0.342 4.893 4.550 0.000 0.000 0.284 154 Y C 0.467 176.338 175.900 -0.048 0.000 1.134 154 Y CA -0.363 57.696 58.100 -0.068 0.000 1.251 154 Y CB 0.128 38.563 38.460 -0.042 0.000 1.260 154 Y HN 0.479 nan 8.280 nan 0.000 0.528 155 M N 0.035 119.681 119.600 0.076 0.000 2.324 155 M HA 0.667 5.147 4.480 0.000 0.000 0.288 155 M C -2.258 174.020 176.300 -0.037 0.000 1.097 155 M CA -0.956 54.380 55.300 0.060 0.000 0.928 155 M CB 1.995 34.648 32.600 0.089 0.000 1.648 155 M HN -0.217 nan 8.290 nan 0.000 0.460 156 V N 3.594 123.513 119.914 0.009 0.000 2.668 156 V HA 0.770 4.890 4.120 0.000 0.000 0.304 156 V C -0.938 175.225 176.094 0.115 0.000 1.071 156 V CA -0.515 61.775 62.300 -0.017 0.000 0.894 156 V CB 2.334 34.053 31.823 -0.173 0.000 1.008 156 V HN 0.905 nan 8.190 nan 0.000 0.425 157 T N 3.691 118.293 114.554 0.081 0.000 2.881 157 T HA 0.696 5.046 4.350 0.000 0.000 0.290 157 T C -0.688 174.052 174.700 0.066 0.000 1.000 157 T CA -0.590 61.566 62.100 0.092 0.000 0.978 157 T CB 1.938 70.849 68.868 0.072 0.000 0.997 157 T HN 0.350 nan 8.240 nan 0.000 0.443 158 V N 3.781 123.733 119.914 0.064 0.000 2.540 158 V HA 0.574 4.694 4.120 0.000 0.000 0.302 158 V C -0.706 175.302 176.094 -0.142 0.000 1.035 158 V CA -0.997 61.307 62.300 0.007 0.000 0.873 158 V CB 1.807 33.684 31.823 0.089 0.000 0.992 158 V HN 0.791 nan 8.190 nan 0.000 0.428 159 N N 2.822 121.321 118.700 -0.334 0.000 2.314 159 N HA 0.609 5.349 4.740 0.000 0.000 0.294 159 N C -1.066 173.904 175.510 -0.900 0.000 1.029 159 N CA -0.374 52.211 53.050 -0.776 0.000 0.845 159 N CB 2.452 40.227 38.487 -1.185 0.000 1.321 159 N HN 0.394 nan 8.380 nan 0.000 0.481 160 V N 3.100 122.450 119.914 -0.940 0.000 2.305 160 V HA 0.430 4.550 4.120 0.000 0.000 0.275 160 V C -1.094 174.666 176.094 -0.556 0.000 1.020 160 V CA -0.570 61.104 62.300 -1.042 0.000 0.811 160 V CB 0.005 31.072 31.823 -1.261 0.000 1.031 160 V HN 0.415 nan 8.190 nan 0.000 0.439 161 F N 3.897 123.639 119.950 -0.346 0.000 2.359 161 F HA 0.637 5.164 4.527 0.000 0.000 0.370 161 F C -0.338 175.549 175.800 0.145 0.000 1.077 161 F CA -1.399 56.547 58.000 -0.091 0.000 1.136 161 F CB 0.882 39.868 39.000 -0.023 0.000 1.387 161 F HN 0.387 nan 8.300 nan 0.000 0.468 162 W N 0.424 121.767 121.300 0.072 0.000 3.307 162 W HA 0.699 5.359 4.660 0.000 0.000 0.325 162 W C -0.500 176.010 176.519 -0.015 0.000 1.255 162 W CA -1.261 56.081 57.345 -0.007 0.000 1.006 162 W CB 1.014 30.438 29.460 -0.060 0.000 1.608 162 W HN -0.066 nan 8.180 nan 0.000 0.620 163 T N 3.064 117.727 114.554 0.182 0.000 2.937 163 T HA 0.521 4.871 4.350 0.000 0.000 0.297 163 T C -0.758 173.909 174.700 -0.054 0.000 0.991 163 T CA -0.772 61.359 62.100 0.052 0.000 0.990 163 T CB 1.568 70.437 68.868 0.001 0.000 0.991 163 T HN 0.012 nan 8.240 nan 0.000 0.440 164 R N 3.386 123.866 120.500 -0.035 0.000 2.502 164 R HA 0.445 4.786 4.340 0.000 0.000 0.298 164 R C -2.955 173.374 176.300 0.049 0.000 1.018 164 R CA -2.126 53.870 56.100 -0.173 0.000 0.899 164 R CB 1.843 31.928 30.300 -0.358 0.000 1.181 164 R HN 0.402 nan 8.270 nan 0.000 0.444 165 P HA 0.126 nan 4.420 nan 0.000 0.276 165 P C 0.441 177.883 177.300 0.237 0.000 1.252 165 P CA -0.419 62.759 63.100 0.129 0.000 0.802 165 P CB 1.039 32.786 31.700 0.080 0.000 1.035 166 Q N 1.047 120.981 119.800 0.223 0.000 2.173 166 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 166 Q C 1.705 177.828 176.000 0.206 0.000 0.989 166 Q CA 2.183 58.134 55.803 0.247 0.000 0.872 166 Q CB -0.571 28.243 28.738 0.126 0.000 0.909 166 Q HN 0.482 nan 8.270 nan 0.000 0.420 167 E N -1.040 119.237 120.200 0.129 0.000 2.274 167 E HA -0.211 4.139 4.350 0.000 0.000 0.194 167 E C 1.842 178.473 176.600 0.051 0.000 0.996 167 E CA 1.039 57.484 56.400 0.075 0.000 0.840 167 E CB -0.864 28.865 29.700 0.048 0.000 0.772 167 E HN 0.660 nan 8.360 nan 0.000 0.491 168 Y N 1.299 121.546 120.300 -0.089 0.000 2.181 168 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 168 Y C 1.740 177.475 175.900 -0.274 0.000 1.146 168 Y CA 1.579 59.544 58.100 -0.225 0.000 1.164 168 Y CB -0.422 37.819 38.460 -0.365 0.000 0.982 168 Y HN -0.132 nan 8.280 nan 0.000 0.515 169 Y N 0.545 120.785 120.300 -0.099 0.000 2.263 169 Y HA -0.149 4.402 4.550 0.000 0.000 0.292 169 Y C 2.138 177.896 175.900 -0.236 0.000 1.130 169 Y CA 1.518 59.472 58.100 -0.244 0.000 1.179 169 Y CB -0.466 37.951 38.460 -0.071 0.000 0.998 169 Y HN 0.162 nan 8.280 nan 0.000 0.532 170 D N -0.309 120.094 120.400 0.006 0.000 2.312 170 D HA -0.071 4.570 4.640 0.000 0.000 0.211 170 D C 2.151 178.409 176.300 -0.069 0.000 0.964 170 D CA 0.975 54.961 54.000 -0.023 0.000 0.877 170 D CB -0.346 40.460 40.800 0.010 0.000 0.924 170 D HN 0.328 nan 8.370 nan 0.000 0.515 171 A N 0.273 123.017 122.820 -0.126 0.000 2.024 171 A HA 0.212 4.532 4.320 0.000 0.000 0.220 171 A C 1.142 178.660 177.584 -0.109 0.000 1.164 171 A CA 1.461 53.427 52.037 -0.118 0.000 0.643 171 A CB 0.028 18.928 19.000 -0.167 0.000 0.806 171 A HN 0.244 nan 8.150 nan 0.000 0.451 172 A N -2.462 120.257 122.820 -0.168 0.000 2.566 172 A HA 0.632 4.953 4.320 0.000 0.000 0.297 172 A C 0.532 178.043 177.584 -0.123 0.000 1.059 172 A CA -0.352 51.626 52.037 -0.098 0.000 0.691 172 A CB 0.631 19.616 19.000 -0.025 0.000 1.282 172 A HN 0.166 nan 8.150 nan 0.000 0.401 173 R N 1.155 121.664 120.500 0.014 0.000 2.081 173 R HA -0.121 4.219 4.340 0.000 0.000 0.235 173 R C 1.783 178.143 176.300 0.099 0.000 1.131 173 R CA 2.446 58.573 56.100 0.045 0.000 0.960 173 R CB -0.146 30.198 30.300 0.073 0.000 0.856 173 R HN 0.933 nan 8.270 nan 0.000 0.436 174 W N 1.749 123.044 121.300 -0.008 0.000 2.538 174 W HA -0.049 4.611 4.660 0.000 0.000 0.254 174 W C -0.328 176.288 176.519 0.162 0.000 1.249 174 W CA -0.028 57.358 57.345 0.067 0.000 1.253 174 W CB -0.409 28.993 29.460 -0.097 0.000 1.130 174 W HN -0.103 nan 8.180 nan 0.000 0.618 175 R N 0.702 120.876 120.500 -0.543 0.000 2.490 175 R HA 0.278 4.618 4.340 0.000 0.000 0.280 175 R C 1.376 177.583 176.300 -0.154 0.000 1.077 175 R CA 0.759 56.456 56.100 -0.672 0.000 1.065 175 R CB 0.517 30.322 30.300 -0.825 0.000 1.003 175 R HN 0.240 nan 8.270 nan 0.000 0.470 176 G N 1.871 110.638 108.800 -0.055 0.000 2.184 176 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 176 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 176 G C -0.047 174.725 174.900 -0.214 0.000 0.975 176 G CA 0.145 45.176 45.100 -0.115 0.000 0.642 176 G HN 0.490 nan 8.290 nan 0.000 0.536 177 K N -0.635 119.735 120.400 -0.050 0.000 2.174 177 K HA 0.339 4.659 4.320 0.000 0.000 0.275 177 K C 0.947 177.537 176.600 -0.017 0.000 1.015 177 K CA -0.719 55.543 56.287 -0.042 0.000 0.933 177 K CB 0.804 33.418 32.500 0.189 0.000 1.025 177 K HN 0.252 nan 8.250 nan 0.000 0.463 178 W N 1.401 122.716 121.300 0.026 0.000 2.338 178 W HA -0.210 4.450 4.660 0.000 0.000 0.304 178 W C 2.114 178.618 176.519 -0.025 0.000 1.212 178 W CA 1.028 58.378 57.345 0.008 0.000 1.264 178 W CB 0.053 29.488 29.460 -0.042 0.000 1.142 178 W HN 0.766 nan 8.180 nan 0.000 0.512 179 E N -0.947 119.256 120.200 0.005 0.000 2.107 179 E HA -0.179 4.172 4.350 0.000 0.000 0.191 179 E C 1.622 178.053 176.600 -0.283 0.000 0.982 179 E CA 1.419 57.610 56.400 -0.349 0.000 0.809 179 E CB -0.409 28.751 29.700 -0.899 0.000 0.756 179 E HN 0.413 nan 8.360 nan 0.000 0.459 180 W N -0.692 120.766 121.300 0.265 0.000 2.907 180 W HA 0.196 4.857 4.660 0.000 0.000 0.271 180 W C 1.667 178.438 176.519 0.419 0.000 1.253 180 W CA -0.227 57.295 57.345 0.295 0.000 1.501 180 W CB 0.688 30.377 29.460 0.382 0.000 1.047 180 W HN 0.099 nan 8.180 nan 0.000 0.610 181 D N -1.945 118.815 120.400 0.600 0.000 2.559 181 D HA 0.214 4.854 4.640 0.000 0.000 0.296 181 D C 1.289 177.817 176.300 0.380 0.000 1.118 181 D CA 1.874 56.201 54.000 0.545 0.000 0.967 181 D CB 0.151 41.151 40.800 0.334 0.000 1.607 181 D HN -0.027 nan 8.370 nan 0.000 0.493 182 G N -0.317 108.673 108.800 0.316 0.000 2.750 182 G HA2 0.181 4.141 3.960 0.000 0.000 0.228 182 G HA3 0.181 4.141 3.960 0.000 0.000 0.228 182 G C 0.482 175.502 174.900 0.201 0.000 1.367 182 G CA -0.143 45.180 45.100 0.372 0.000 0.871 182 G HN 0.664 nan 8.290 nan 0.000 0.560 183 G N -2.344 106.629 108.800 0.289 0.000 3.008 183 G HA2 0.759 4.720 3.960 0.000 0.000 0.181 183 G HA3 0.759 4.720 3.960 0.000 0.000 0.181 183 G C 1.513 176.588 174.900 0.290 0.000 1.309 183 G CA 1.209 46.415 45.100 0.177 0.000 1.009 183 G HN 2.026 nan 8.290 nan 0.000 0.584 184 A N -0.928 122.030 122.820 0.229 0.000 1.971 184 A HA -0.060 4.260 4.320 0.000 0.000 0.222 184 A C 2.110 179.745 177.584 0.086 0.000 1.182 184 A CA 2.058 54.175 52.037 0.133 0.000 0.649 184 A CB -0.673 18.343 19.000 0.026 0.000 0.818 184 A HN 0.446 nan 8.150 nan 0.000 0.458 185 F N -1.403 118.677 119.950 0.216 0.000 2.128 185 F HA -0.023 4.504 4.527 0.000 0.000 0.295 185 F C 2.520 178.372 175.800 0.088 0.000 1.100 185 F CA 1.733 59.814 58.000 0.135 0.000 1.260 185 F CB -0.271 38.805 39.000 0.126 0.000 1.009 185 F HN 0.228 nan 8.300 nan 0.000 0.476 186 M N -0.401 119.404 119.600 0.342 0.000 2.319 186 M HA -0.139 4.341 4.480 0.000 0.000 0.265 186 M C 1.868 178.292 176.300 0.206 0.000 1.068 186 M CA 1.314 56.737 55.300 0.204 0.000 1.118 186 M CB -0.098 32.666 32.600 0.272 0.000 1.395 186 M HN 0.083 nan 8.290 nan 0.000 0.435 187 N N -0.338 118.510 118.700 0.246 0.000 2.429 187 N HA -0.061 4.679 4.740 0.000 0.000 0.220 187 N C 1.463 177.110 175.510 0.229 0.000 1.024 187 N CA 1.366 54.567 53.050 0.251 0.000 1.105 187 N CB -0.350 38.316 38.487 0.298 0.000 1.376 187 N HN 0.210 nan 8.380 nan 0.000 0.565 188 Q N 0.611 120.559 119.800 0.246 0.000 2.084 188 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 188 Q C 1.497 177.629 176.000 0.221 0.000 0.978 188 Q CA 1.977 57.975 55.803 0.324 0.000 0.844 188 Q CB -0.475 28.457 28.738 0.322 0.000 0.898 188 Q HN 0.530 nan 8.270 nan 0.000 0.426 189 A N 0.114 122.948 122.820 0.023 0.000 2.278 189 A HA 0.077 4.397 4.320 0.000 0.000 0.212 189 A C 1.842 179.522 177.584 0.160 0.000 1.213 189 A CA 0.591 52.615 52.037 -0.022 0.000 0.840 189 A CB -0.395 18.430 19.000 -0.293 0.000 0.866 189 A HN 0.358 nan 8.150 nan 0.000 0.489 190 S N -0.155 115.597 115.700 0.087 0.000 2.402 190 S HA -0.196 4.274 4.470 0.000 0.000 0.229 190 S C 1.634 176.201 174.600 -0.055 0.000 1.021 190 S CA 1.127 59.327 58.200 0.000 0.000 0.974 190 S CB -0.881 62.278 63.200 -0.068 0.000 0.800 190 S HN 0.728 nan 8.310 nan 0.000 0.484 191 H N 0.031 119.156 119.070 0.092 0.000 2.456 191 H HA -0.043 4.513 4.556 0.000 0.000 0.296 191 H C 1.491 176.655 175.328 -0.273 0.000 1.079 191 H CA 1.725 57.711 56.048 -0.104 0.000 1.322 191 H CB -0.337 29.316 29.762 -0.182 0.000 1.388 191 H HN 0.576 nan 8.280 nan 0.000 0.538 192 Y N -0.080 120.288 120.300 0.113 0.000 2.262 192 Y HA -0.074 4.476 4.550 0.000 0.000 0.295 192 Y C 2.788 178.743 175.900 0.091 0.000 1.121 192 Y CA 0.268 58.410 58.100 0.069 0.000 1.144 192 Y CB -0.422 38.007 38.460 -0.052 0.000 1.043 192 Y HN -0.150 nan 8.280 nan 0.000 0.528 193 V N 0.769 120.810 119.914 0.212 0.000 2.317 193 V HA -0.379 3.741 4.120 0.000 0.000 0.251 193 V C 1.927 178.096 176.094 0.125 0.000 1.065 193 V CA 2.456 64.850 62.300 0.156 0.000 1.049 193 V CB -0.644 31.255 31.823 0.126 0.000 0.651 193 V HN 0.443 nan 8.190 nan 0.000 0.450 194 D N -0.342 120.114 120.400 0.094 0.000 2.182 194 D HA -0.178 4.462 4.640 0.000 0.000 0.201 194 D C 1.900 178.328 176.300 0.214 0.000 0.986 194 D CA 1.223 55.285 54.000 0.103 0.000 0.847 194 D CB -0.178 40.632 40.800 0.017 0.000 0.942 194 D HN 0.478 nan 8.370 nan 0.000 0.467 195 L N -0.216 121.141 121.223 0.223 0.000 2.275 195 L HA -0.078 4.262 4.340 0.000 0.000 0.215 195 L C 2.338 179.393 176.870 0.308 0.000 1.119 195 L CA 0.291 55.332 54.840 0.335 0.000 0.790 195 L CB -0.351 41.858 42.059 0.250 0.000 0.919 195 L HN 0.197 nan 8.230 nan 0.000 0.443 196 L N -0.632 120.766 121.223 0.291 0.000 2.005 196 L HA -0.211 4.129 4.340 0.000 0.000 0.207 196 L C 2.331 179.461 176.870 0.433 0.000 1.072 196 L CA 1.452 56.533 54.840 0.402 0.000 0.744 196 L CB -0.575 41.661 42.059 0.295 0.000 0.895 196 L HN 0.301 nan 8.230 nan 0.000 0.433 197 D N -0.900 119.675 120.400 0.290 0.000 2.137 197 D HA -0.194 4.446 4.640 0.000 0.000 0.202 197 D C 1.959 178.418 176.300 0.266 0.000 0.970 197 D CA 0.907 55.062 54.000 0.258 0.000 0.837 197 D CB 0.115 41.011 40.800 0.161 0.000 0.981 197 D HN 0.362 nan 8.370 nan 0.000 0.475 198 W N 1.667 123.028 121.300 0.102 0.000 2.379 198 W HA -0.061 4.599 4.660 0.000 0.000 0.307 198 W C 1.966 178.524 176.519 0.065 0.000 1.200 198 W CA 1.007 58.396 57.345 0.074 0.000 1.297 198 W CB -0.511 28.985 29.460 0.058 0.000 1.140 198 W HN -0.106 nan 8.180 nan 0.000 0.507 199 L N -0.569 120.550 121.223 -0.174 0.000 2.084 199 L HA -0.115 4.226 4.340 0.000 0.000 0.202 199 L C 2.099 178.813 176.870 -0.259 0.000 1.074 199 L CA 1.037 55.633 54.840 -0.407 0.000 0.757 199 L CB -0.994 40.909 42.059 -0.261 0.000 0.918 199 L HN -0.192 nan 8.230 nan 0.000 0.444 200 V N -1.136 118.702 119.914 -0.126 0.000 3.174 200 V HA 0.348 4.469 4.120 0.000 0.000 0.254 200 V C 0.837 176.912 176.094 -0.031 0.000 1.120 200 V CA 0.715 62.867 62.300 -0.245 0.000 1.114 200 V CB -0.004 31.476 31.823 -0.572 0.000 0.756 200 V HN 0.611 nan 8.190 nan 0.000 0.467 201 G N 0.281 109.188 108.800 0.178 0.000 2.347 201 G HA2 0.056 4.016 3.960 0.000 0.000 0.341 201 G HA3 0.056 4.016 3.960 0.000 0.000 0.341 201 G C -3.409 171.701 174.900 0.350 0.000 1.287 201 G CA -0.855 44.389 45.100 0.240 0.000 0.984 201 G HN 0.008 nan 8.290 nan 0.000 0.526 202 P HA 0.445 nan 4.420 nan 0.000 0.276 202 P C 0.103 177.368 177.300 -0.059 0.000 1.243 202 P CA -0.281 62.855 63.100 0.060 0.000 0.768 202 P CB 1.327 33.043 31.700 0.028 0.000 0.856 203 V N 3.958 123.726 119.914 -0.243 0.000 2.530 203 V HA 0.042 4.163 4.120 0.000 0.000 0.282 203 V C 1.778 177.678 176.094 -0.324 0.000 1.048 203 V CA 0.235 62.207 62.300 -0.546 0.000 0.997 203 V CB 0.984 32.450 31.823 -0.595 0.000 0.987 203 V HN 0.663 nan 8.190 nan 0.000 0.477 204 E N 2.684 122.700 120.200 -0.306 0.000 2.086 204 E HA 0.006 4.356 4.350 0.000 0.000 0.190 204 E C 0.640 177.128 176.600 -0.187 0.000 0.975 204 E CA 1.081 57.368 56.400 -0.189 0.000 0.813 204 E CB 0.571 30.197 29.700 -0.123 0.000 0.768 204 E HN 0.867 nan 8.360 nan 0.000 0.457 205 S N -1.100 114.466 115.700 -0.222 0.000 2.615 205 S HA 0.482 4.953 4.470 0.000 0.000 0.268 205 S C -0.814 173.664 174.600 -0.203 0.000 1.146 205 S CA -0.443 57.646 58.200 -0.185 0.000 0.818 205 S CB 1.633 64.761 63.200 -0.120 0.000 1.111 205 S HN 0.200 nan 8.310 nan 0.000 0.465 206 V N -1.176 118.636 119.914 -0.170 0.000 3.147 206 V HA 0.903 5.023 4.120 0.000 0.000 0.306 206 V C -1.781 174.254 176.094 -0.099 0.000 1.209 206 V CA -0.883 61.321 62.300 -0.160 0.000 1.023 206 V CB 1.456 33.148 31.823 -0.218 0.000 1.059 206 V HN 1.400 nan 8.190 nan 0.000 0.435 207 Y N 2.003 122.196 120.300 -0.178 0.000 2.421 207 Y HA 0.884 5.434 4.550 0.000 0.000 0.339 207 Y C -0.255 175.502 175.900 -0.237 0.000 0.996 207 Y CA 0.063 58.038 58.100 -0.210 0.000 1.046 207 Y CB 1.808 40.145 38.460 -0.205 0.000 1.226 207 Y HN 1.310 nan 8.280 nan 0.000 0.445 208 A N 4.704 127.052 122.820 -0.787 0.000 2.454 208 A HA 0.771 5.091 4.320 0.000 0.000 0.302 208 A C -2.337 174.949 177.584 -0.497 0.000 1.079 208 A CA -0.579 51.196 52.037 -0.436 0.000 0.731 208 A CB 0.939 19.720 19.000 -0.365 0.000 1.299 208 A HN 0.707 nan 8.150 nan 0.000 0.413 209 Y N 0.312 120.615 120.300 0.005 0.000 2.409 209 Y HA 0.688 5.238 4.550 0.000 0.000 0.339 209 Y C 0.916 176.857 175.900 0.069 0.000 1.033 209 Y CA 0.041 58.168 58.100 0.045 0.000 1.094 209 Y CB 2.519 41.054 38.460 0.126 0.000 1.210 209 Y HN 0.858 nan 8.280 nan 0.000 0.456 210 T N -0.675 114.018 114.554 0.231 0.000 2.843 210 T HA 0.975 5.325 4.350 0.000 0.000 0.302 210 T C -1.015 173.790 174.700 0.175 0.000 1.232 210 T CA -0.727 61.512 62.100 0.231 0.000 1.009 210 T CB 1.944 70.947 68.868 0.226 0.000 1.254 210 T HN 1.048 nan 8.240 nan 0.000 0.504 211 A N 0.414 123.327 122.820 0.155 0.000 2.599 211 A HA 0.774 5.094 4.320 0.000 0.000 0.290 211 A C -0.681 176.943 177.584 0.067 0.000 1.101 211 A CA -0.952 51.146 52.037 0.101 0.000 0.674 211 A CB 1.269 20.315 19.000 0.076 0.000 1.277 211 A HN 0.900 nan 8.150 nan 0.000 0.419 212 T N 2.128 116.700 114.554 0.031 0.000 2.853 212 T HA 0.424 4.775 4.350 0.000 0.000 0.317 212 T C 0.719 175.413 174.700 -0.010 0.000 1.059 212 T CA -0.147 61.943 62.100 -0.016 0.000 0.954 212 T CB 0.088 68.924 68.868 -0.055 0.000 0.994 212 T HN 0.451 nan 8.240 nan 0.000 0.479 213 L N 1.356 122.577 121.223 -0.004 0.000 2.513 213 L HA 0.341 4.681 4.340 0.000 0.000 0.222 213 L C 1.897 178.762 176.870 -0.009 0.000 1.096 213 L CA 0.366 55.206 54.840 -0.000 0.000 0.857 213 L CB 0.078 42.143 42.059 0.009 0.000 1.026 213 L HN 0.729 nan 8.230 nan 0.000 0.469 214 A N -1.783 121.027 122.820 -0.017 0.000 2.212 214 A HA 0.207 4.527 4.320 0.000 0.000 0.169 214 A C 0.482 178.049 177.584 -0.029 0.000 1.802 214 A CA -0.391 51.638 52.037 -0.014 0.000 1.344 214 A CB 0.461 19.463 19.000 0.003 0.000 1.566 214 A HN -0.015 nan 8.150 nan 0.000 0.419 215 R N 1.409 121.872 120.500 -0.061 0.000 2.582 215 R HA 0.342 4.682 4.340 0.000 0.000 0.271 215 R C -0.525 175.687 176.300 -0.147 0.000 1.078 215 R CA -0.347 55.685 56.100 -0.113 0.000 1.127 215 R CB 0.149 30.296 30.300 -0.256 0.000 1.038 215 R HN 0.271 nan 8.270 nan 0.000 0.500 216 R N 3.578 124.000 120.500 -0.131 0.000 2.593 216 R HA 0.308 4.648 4.340 0.000 0.000 0.282 216 R C 0.359 176.551 176.300 -0.180 0.000 1.300 216 R CA -0.004 56.025 56.100 -0.118 0.000 1.221 216 R CB -0.577 29.686 30.300 -0.060 0.000 1.157 216 R HN 0.590 nan 8.270 nan 0.000 0.555 217 I N -2.558 117.873 120.570 -0.232 0.000 3.279 217 I HA 0.305 4.476 4.170 0.000 0.000 0.315 217 I C 0.394 176.346 176.117 -0.276 0.000 1.225 217 I CA -1.080 60.044 61.300 -0.294 0.000 0.947 217 I CB 2.071 39.776 38.000 -0.492 0.000 1.293 217 I HN 0.111 nan 8.210 nan 0.000 0.468 218 E N 1.379 121.367 120.200 -0.353 0.000 2.170 218 E HA 0.222 4.572 4.350 0.000 0.000 0.191 218 E C 0.878 177.014 176.600 -0.775 0.000 0.981 218 E CA 0.664 56.800 56.400 -0.439 0.000 0.830 218 E CB 0.224 29.631 29.700 -0.489 0.000 0.775 218 E HN 0.689 nan 8.360 nan 0.000 0.470 219 A N 2.123 124.332 122.820 -1.019 0.000 2.298 219 A HA 0.215 4.536 4.320 0.000 0.000 0.302 219 A C 0.106 177.378 177.584 -0.520 0.000 1.177 219 A CA -0.712 50.461 52.037 -1.441 0.000 0.912 219 A CB 0.424 18.633 19.000 -1.318 0.000 1.331 219 A HN 0.078 nan 8.150 nan 0.000 0.504 220 E N 0.083 120.140 120.200 -0.238 0.000 2.366 220 E HA 0.110 4.460 4.350 0.000 0.000 0.266 220 E C -0.983 175.627 176.600 0.017 0.000 1.051 220 E CA 0.216 56.617 56.400 0.001 0.000 0.884 220 E CB 0.967 30.777 29.700 0.182 0.000 1.006 220 E HN 0.581 nan 8.360 nan 0.000 0.417 221 D N 0.988 121.397 120.400 0.016 0.000 2.379 221 D HA 0.100 4.741 4.640 0.000 0.000 0.208 221 D C -0.459 175.883 176.300 0.070 0.000 1.065 221 D CA -0.155 53.869 54.000 0.039 0.000 0.848 221 D CB 0.416 41.215 40.800 -0.002 0.000 0.949 221 D HN 0.300 nan 8.370 nan 0.000 0.509 222 T N -0.810 113.806 114.554 0.104 0.000 2.993 222 T HA 0.711 5.061 4.350 0.000 0.000 0.312 222 T C -0.316 174.519 174.700 0.225 0.000 1.115 222 T CA -0.482 61.684 62.100 0.110 0.000 1.027 222 T CB 2.028 70.942 68.868 0.077 0.000 1.116 222 T HN 0.273 nan 8.240 nan 0.000 0.464 223 G N 0.548 109.532 108.800 0.306 0.000 2.561 223 G HA2 0.696 4.656 3.960 0.000 0.000 0.310 223 G HA3 0.696 4.656 3.960 0.000 0.000 0.310 223 G C -2.106 173.104 174.900 0.518 0.000 1.292 223 G CA -0.561 44.828 45.100 0.482 0.000 0.811 223 G HN 0.789 nan 8.290 nan 0.000 0.482 224 V N -0.475 119.742 119.914 0.504 0.000 2.924 224 V HA 0.716 4.836 4.120 0.000 0.000 0.300 224 V C -0.501 175.759 176.094 0.276 0.000 1.227 224 V CA -0.247 62.305 62.300 0.420 0.000 0.954 224 V CB 1.670 33.689 31.823 0.326 0.000 1.055 224 V HN 1.753 nan 8.190 nan 0.000 0.429 225 A N 3.074 126.018 122.820 0.207 0.000 2.330 225 A HA 0.962 5.282 4.320 0.000 0.000 0.313 225 A C -0.017 177.617 177.584 0.083 0.000 1.124 225 A CA -0.035 52.031 52.037 0.048 0.000 0.774 225 A CB 1.450 20.408 19.000 -0.070 0.000 1.198 225 A HN 1.581 nan 8.150 nan 0.000 0.465 226 A N 2.357 125.225 122.820 0.080 0.000 2.316 226 A HA 0.778 5.099 4.320 0.000 0.000 0.284 226 A C -0.399 177.177 177.584 -0.013 0.000 1.115 226 A CA -0.166 51.910 52.037 0.066 0.000 0.812 226 A CB 0.246 19.297 19.000 0.084 0.000 1.064 226 A HN 0.901 nan 8.150 nan 0.000 0.489 227 L N 0.847 122.049 121.223 -0.035 0.000 2.409 227 L HA 0.704 5.044 4.340 0.000 0.000 0.262 227 L C -0.102 176.683 176.870 -0.141 0.000 0.992 227 L CA -0.620 54.104 54.840 -0.194 0.000 0.817 227 L CB 2.392 44.245 42.059 -0.343 0.000 1.350 227 L HN 0.885 nan 8.230 nan 0.000 0.411 228 R N 1.362 121.719 120.500 -0.239 0.000 2.538 228 R HA 0.396 4.736 4.340 0.000 0.000 0.292 228 R C -1.586 174.585 176.300 -0.215 0.000 1.008 228 R CA -0.455 55.598 56.100 -0.079 0.000 0.896 228 R CB 1.618 31.901 30.300 -0.028 0.000 1.187 228 R HN 0.528 nan 8.270 nan 0.000 0.440 229 W N 3.791 125.024 121.300 -0.112 0.000 2.215 229 W HA 0.227 4.887 4.660 0.000 0.000 0.342 229 W C 1.233 177.597 176.519 -0.259 0.000 1.237 229 W CA -0.388 56.797 57.345 -0.266 0.000 1.283 229 W CB 1.164 30.287 29.460 -0.562 0.000 1.131 229 W HN 0.715 nan 8.180 nan 0.000 0.606 230 R N 0.001 120.447 120.500 -0.090 0.000 2.091 230 R HA -0.223 4.117 4.340 0.000 0.000 0.238 230 R C 2.039 178.344 176.300 0.008 0.000 1.136 230 R CA 2.229 58.299 56.100 -0.049 0.000 0.959 230 R CB -0.403 29.874 30.300 -0.038 0.000 0.856 230 R HN 0.507 nan 8.270 nan 0.000 0.437 231 H N -2.052 117.102 119.070 0.140 0.000 2.567 231 H HA 0.224 4.780 4.556 0.000 0.000 0.276 231 H C 1.100 176.486 175.328 0.097 0.000 1.016 231 H CA 0.691 56.791 56.048 0.087 0.000 1.186 231 H CB -0.124 29.659 29.762 0.036 0.000 1.351 231 H HN 0.393 nan 8.280 nan 0.000 0.605 232 G N -0.949 108.019 108.800 0.280 0.000 2.213 232 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 232 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 232 G C 0.750 175.833 174.900 0.304 0.000 0.992 232 G CA 0.006 45.251 45.100 0.242 0.000 0.632 232 G HN 0.924 nan 8.290 nan 0.000 0.511 233 A N -0.012 123.075 122.820 0.445 0.000 2.492 233 A HA 0.701 5.021 4.320 0.000 0.000 0.236 233 A C 0.499 178.347 177.584 0.439 0.000 1.078 233 A CA 1.283 53.521 52.037 0.335 0.000 0.773 233 A CB 0.234 19.313 19.000 0.131 0.000 1.023 233 A HN 0.764 nan 8.150 nan 0.000 0.504 234 M N -0.405 119.405 119.600 0.351 0.000 2.755 234 M HA 0.692 5.172 4.480 0.000 0.000 0.298 234 M C 0.220 176.769 176.300 0.415 0.000 1.251 234 M CA 0.186 55.704 55.300 0.365 0.000 0.817 234 M CB 2.886 35.604 32.600 0.196 0.000 1.760 234 M HN 1.063 nan 8.290 nan 0.000 0.473 235 G N -0.180 108.836 108.800 0.360 0.000 2.451 235 G HA2 0.620 4.581 3.960 0.000 0.000 0.292 235 G HA3 0.620 4.581 3.960 0.000 0.000 0.292 235 G C -2.040 172.993 174.900 0.221 0.000 1.427 235 G CA -0.447 44.879 45.100 0.377 0.000 0.792 235 G HN 0.890 nan 8.290 nan 0.000 0.498 236 S N -1.410 114.411 115.700 0.202 0.000 2.550 236 S HA 0.784 5.254 4.470 0.000 0.000 0.270 236 S C -1.299 173.397 174.600 0.161 0.000 1.145 236 S CA -0.725 57.570 58.200 0.158 0.000 0.852 236 S CB 1.945 65.234 63.200 0.148 0.000 1.119 236 S HN 1.607 nan 8.310 nan 0.000 0.465 237 I N 1.887 122.559 120.570 0.169 0.000 2.466 237 I HA 0.538 4.708 4.170 0.000 0.000 0.289 237 I C -1.631 174.602 176.117 0.194 0.000 1.026 237 I CA -0.619 60.779 61.300 0.164 0.000 1.078 237 I CB 1.449 39.579 38.000 0.218 0.000 1.249 237 I HN 0.761 nan 8.210 nan 0.000 0.429 238 N N 6.877 125.626 118.700 0.083 0.000 2.314 238 N HA 0.555 5.295 4.740 0.000 0.000 0.294 238 N C -1.491 174.034 175.510 0.025 0.000 1.029 238 N CA -0.452 52.689 53.050 0.152 0.000 0.845 238 N CB 2.822 41.456 38.487 0.245 0.000 1.321 238 N HN 0.257 nan 8.380 nan 0.000 0.481 239 V N 0.926 120.842 119.914 0.004 0.000 2.686 239 V HA 0.538 4.658 4.120 0.000 0.000 0.306 239 V C -0.222 175.843 176.094 -0.049 0.000 1.065 239 V CA -0.461 61.699 62.300 -0.234 0.000 0.894 239 V CB 2.149 33.459 31.823 -0.854 0.000 1.004 239 V HN 0.715 nan 8.190 nan 0.000 0.424 240 T N 4.875 119.445 114.554 0.028 0.000 2.923 240 T HA 0.473 4.823 4.350 0.000 0.000 0.311 240 T C -0.117 174.620 174.700 0.063 0.000 1.183 240 T CA -0.501 61.623 62.100 0.039 0.000 1.020 240 T CB 1.499 70.391 68.868 0.040 0.000 1.165 240 T HN 0.459 nan 8.240 nan 0.000 0.482 241 M N 4.317 123.966 119.600 0.082 0.000 2.475 241 M HA 0.329 4.810 4.480 0.000 0.000 0.261 241 M C 0.403 176.774 176.300 0.119 0.000 1.177 241 M CA 0.331 55.709 55.300 0.130 0.000 0.979 241 M CB -0.505 32.193 32.600 0.163 0.000 1.482 241 M HN 0.513 nan 8.290 nan 0.000 0.484 242 L N 0.031 121.308 121.223 0.090 0.000 2.872 242 L HA 0.196 4.536 4.340 0.000 0.000 0.245 242 L C 0.175 177.094 176.870 0.080 0.000 1.211 242 L CA -0.150 54.738 54.840 0.080 0.000 1.013 242 L CB -0.354 41.737 42.059 0.052 0.000 1.326 242 L HN 0.022 nan 8.230 nan 0.000 0.525 243 T N -0.197 114.412 114.554 0.091 0.000 2.814 243 T HA 0.065 4.415 4.350 0.000 0.000 0.297 243 T C -0.467 174.299 174.700 0.111 0.000 0.956 243 T CA 0.080 62.231 62.100 0.085 0.000 1.123 243 T CB 0.501 69.434 68.868 0.108 0.000 0.902 243 T HN 0.027 nan 8.240 nan 0.000 0.528 244 Y N 6.862 127.161 120.300 -0.002 0.000 2.359 244 Y HA 0.362 4.913 4.550 0.000 0.000 0.334 244 Y C -1.526 174.377 175.900 0.005 0.000 1.058 244 Y CA -2.028 56.072 58.100 0.001 0.000 1.244 244 Y CB 1.092 39.546 38.460 -0.009 0.000 1.187 244 Y HN 0.452 nan 8.280 nan 0.000 0.510 245 P HA 0.121 nan 4.420 nan 0.000 0.291 245 P C -1.495 175.654 177.300 -0.253 0.000 1.341 245 P CA 0.222 62.915 63.100 -0.677 0.000 0.999 245 P CB 0.933 32.009 31.700 -1.040 0.000 1.501 246 Q N -1.416 118.282 119.800 -0.171 0.000 2.782 246 Q HA 0.335 4.675 4.340 0.000 0.000 0.308 246 Q C -1.288 174.686 176.000 -0.043 0.000 0.883 246 Q CA -0.996 54.747 55.803 -0.100 0.000 0.755 246 Q CB -0.229 28.440 28.738 -0.115 0.000 1.454 246 Q HN -0.341 nan 8.270 nan 0.000 0.452 247 N N 0.726 119.394 118.700 -0.054 0.000 2.301 247 N HA -0.012 4.728 4.740 0.000 0.000 0.267 247 N C -0.027 175.521 175.510 0.063 0.000 1.304 247 N CA 0.204 53.258 53.050 0.007 0.000 0.851 247 N CB 0.651 39.015 38.487 -0.206 0.000 1.070 247 N HN 0.621 nan 8.380 nan 0.000 0.483 248 L N 2.212 123.540 121.223 0.176 0.000 2.269 248 L HA 0.339 4.680 4.340 0.000 0.000 0.200 248 L C 0.334 177.307 176.870 0.172 0.000 1.069 248 L CA 1.235 56.168 54.840 0.155 0.000 0.804 248 L CB 0.111 42.284 42.059 0.191 0.000 0.987 248 L HN 0.681 nan 8.230 nan 0.000 0.468 249 E N -1.477 118.865 120.200 0.237 0.000 2.363 249 E HA 0.500 4.850 4.350 0.000 0.000 0.281 249 E C -1.395 175.220 176.600 0.025 0.000 0.953 249 E CA -0.333 56.133 56.400 0.110 0.000 0.778 249 E CB 1.459 31.185 29.700 0.044 0.000 1.220 249 E HN 0.131 nan 8.360 nan 0.000 0.431 250 G N 1.933 110.760 108.800 0.044 0.000 2.814 250 G HA2 0.504 4.465 3.960 0.000 0.000 0.300 250 G HA3 0.504 4.465 3.960 0.000 0.000 0.300 250 G C -0.972 173.937 174.900 0.016 0.000 1.406 250 G CA -0.211 44.810 45.100 -0.131 0.000 1.041 250 G HN 0.409 nan 8.290 nan 0.000 0.532 251 S N 1.444 117.091 115.700 -0.088 0.000 2.569 251 S HA 0.816 5.286 4.470 0.000 0.000 0.280 251 S C -0.952 173.680 174.600 0.054 0.000 1.111 251 S CA -0.875 57.337 58.200 0.020 0.000 0.887 251 S CB 2.319 65.505 63.200 -0.024 0.000 1.095 251 S HN 0.831 nan 8.310 nan 0.000 0.476 252 I N 1.116 121.744 120.570 0.096 0.000 2.582 252 I HA 0.631 4.801 4.170 0.000 0.000 0.292 252 I C -1.486 174.672 176.117 0.069 0.000 1.066 252 I CA -0.148 61.206 61.300 0.090 0.000 1.053 252 I CB 2.219 40.295 38.000 0.126 0.000 1.241 252 I HN 0.816 nan 8.210 nan 0.000 0.421 253 T N 8.012 122.591 114.554 0.042 0.000 2.881 253 T HA 0.593 4.943 4.350 0.000 0.000 0.291 253 T C -0.625 174.068 174.700 -0.012 0.000 0.990 253 T CA -0.265 61.855 62.100 0.032 0.000 0.976 253 T CB 0.989 69.877 68.868 0.034 0.000 0.970 253 T HN 0.312 nan 8.240 nan 0.000 0.438 254 I N 4.298 124.847 120.570 -0.036 0.000 2.466 254 I HA 0.481 4.651 4.170 0.000 0.000 0.289 254 I C -0.922 175.143 176.117 -0.087 0.000 1.026 254 I CA -0.855 60.346 61.300 -0.164 0.000 1.078 254 I CB 1.824 39.590 38.000 -0.390 0.000 1.249 254 I HN 0.327 nan 8.210 nan 0.000 0.429 255 L N 5.656 126.816 121.223 -0.105 0.000 2.362 255 L HA 0.855 5.195 4.340 0.000 0.000 0.275 255 L C 0.191 177.010 176.870 -0.085 0.000 0.998 255 L CA -0.443 54.387 54.840 -0.017 0.000 0.820 255 L CB 1.990 44.072 42.059 0.039 0.000 1.270 255 L HN 0.702 nan 8.230 nan 0.000 0.415 256 G N 0.409 109.167 108.800 -0.071 0.000 2.798 256 G HA2 0.289 4.249 3.960 0.000 0.000 0.286 256 G HA3 0.289 4.249 3.960 0.000 0.000 0.286 256 G C 0.159 174.828 174.900 -0.386 0.000 1.389 256 G CA -0.298 44.594 45.100 -0.347 0.000 0.894 256 G HN 0.689 nan 8.290 nan 0.000 0.488 257 E N -0.357 119.484 120.200 -0.599 0.000 2.049 257 E HA -0.163 4.188 4.350 0.000 0.000 0.198 257 E C 0.950 177.511 176.600 -0.065 0.000 1.007 257 E CA 1.483 57.766 56.400 -0.194 0.000 0.809 257 E CB -0.057 29.554 29.700 -0.147 0.000 0.749 257 E HN 0.437 nan 8.360 nan 0.000 0.450 258 K N -0.618 119.723 120.400 -0.099 0.000 2.646 258 K HA 0.352 4.672 4.320 0.000 0.000 0.206 258 K C -0.298 176.180 176.600 -0.203 0.000 1.069 258 K CA 0.054 56.286 56.287 -0.091 0.000 1.067 258 K CB 1.842 34.317 32.500 -0.041 0.000 0.807 258 K HN 0.087 nan 8.250 nan 0.000 0.482 259 G N 0.090 108.683 108.800 -0.345 0.000 2.742 259 G HA2 0.428 4.388 3.960 0.000 0.000 0.296 259 G HA3 0.428 4.388 3.960 0.000 0.000 0.296 259 G C -1.314 173.216 174.900 -0.616 0.000 1.436 259 G CA -0.335 44.195 45.100 -0.950 0.000 0.928 259 G HN -0.094 nan 8.290 nan 0.000 0.520 260 T N 0.564 114.630 114.554 -0.812 0.000 2.937 260 T HA 0.607 4.957 4.350 0.000 0.000 0.297 260 T C -0.776 173.690 174.700 -0.391 0.000 0.991 260 T CA -0.319 61.564 62.100 -0.361 0.000 0.990 260 T CB 1.616 70.337 68.868 -0.246 0.000 0.991 260 T HN 0.523 nan 8.240 nan 0.000 0.440 261 V N 3.400 123.263 119.914 -0.085 0.000 2.789 261 V HA 0.686 4.806 4.120 0.000 0.000 0.311 261 V C -0.351 175.801 176.094 0.097 0.000 1.073 261 V CA -1.048 61.264 62.300 0.020 0.000 0.921 261 V CB 2.391 34.315 31.823 0.169 0.000 1.009 261 V HN 0.753 nan 8.190 nan 0.000 0.426 262 R N 2.630 123.213 120.500 0.139 0.000 2.500 262 R HA 0.661 5.001 4.340 0.000 0.000 0.299 262 R C -1.881 174.511 176.300 0.152 0.000 1.038 262 R CA -0.377 55.795 56.100 0.120 0.000 0.903 262 R CB 1.859 32.209 30.300 0.084 0.000 1.177 262 R HN 0.550 nan 8.270 nan 0.000 0.455 263 V N 4.805 124.810 119.914 0.151 0.000 2.334 263 V HA 0.459 4.579 4.120 0.000 0.000 0.267 263 V C 0.953 177.114 176.094 0.112 0.000 1.040 263 V CA -0.246 62.144 62.300 0.149 0.000 0.866 263 V CB 0.795 32.720 31.823 0.170 0.000 1.019 263 V HN 0.933 nan 8.190 nan 0.000 0.468 264 G N 2.860 111.713 108.800 0.089 0.000 2.641 264 G HA2 0.824 4.784 3.960 0.000 0.000 0.239 264 G HA3 0.824 4.784 3.960 0.000 0.000 0.239 264 G C 0.242 175.174 174.900 0.054 0.000 1.402 264 G CA -0.094 45.045 45.100 0.064 0.000 1.046 264 G HN 1.456 nan 8.290 nan 0.000 0.565 265 G N -2.764 106.053 108.800 0.029 0.000 2.483 265 G HA2 0.170 4.130 3.960 0.000 0.000 0.521 265 G HA3 0.170 4.130 3.960 0.000 0.000 0.521 265 G C 0.681 175.584 174.900 0.005 0.000 1.278 265 G CA 0.667 45.762 45.100 -0.009 0.000 0.965 265 G HN 1.821 nan 8.290 nan 0.000 0.504 266 V N -3.396 116.483 119.914 -0.059 0.000 3.506 266 V HA 0.647 4.767 4.120 0.000 0.000 0.263 266 V C 1.385 177.608 176.094 0.215 0.000 1.203 266 V CA 1.744 64.057 62.300 0.022 0.000 1.133 266 V CB 0.249 31.994 31.823 -0.129 0.000 0.802 266 V HN 2.548 nan 8.190 nan 0.000 0.459 267 A N 0.450 123.361 122.820 0.152 0.000 3.455 267 A HA 0.567 4.887 4.320 0.000 0.000 0.225 267 A C 0.492 178.234 177.584 0.263 0.000 1.052 267 A CA 0.254 52.508 52.037 0.362 0.000 1.005 267 A CB 0.110 19.327 19.000 0.361 0.000 1.318 267 A HN 1.585 nan 8.150 nan 0.000 0.639 268 V N -0.681 119.382 119.914 0.248 0.000 5.043 268 V HA -0.313 3.807 4.120 0.000 0.000 0.267 268 V C 0.502 176.671 176.094 0.125 0.000 0.597 268 V CA 1.931 64.346 62.300 0.192 0.000 0.703 268 V CB -2.775 29.180 31.823 0.221 0.000 0.558 268 V HN 1.253 nan 8.190 nan 0.000 1.038 269 N N 0.032 118.775 118.700 0.071 0.000 2.204 269 N HA 0.153 4.893 4.740 0.000 0.000 0.219 269 N C 0.489 176.011 175.510 0.019 0.000 1.151 269 N CA 0.108 53.177 53.050 0.030 0.000 0.867 269 N CB 0.965 39.423 38.487 -0.048 0.000 1.043 269 N HN 0.869 nan 8.380 nan 0.000 0.516 270 R N 0.989 121.512 120.500 0.039 0.000 2.605 270 R HA 0.335 4.675 4.340 0.000 0.000 0.291 270 R C -1.221 175.118 176.300 0.064 0.000 1.226 270 R CA -0.480 55.641 56.100 0.036 0.000 0.981 270 R CB 1.073 31.380 30.300 0.013 0.000 1.215 270 R HN -0.001 nan 8.270 nan 0.000 0.428 271 I N 4.485 125.099 120.570 0.073 0.000 2.598 271 I HA -0.054 4.117 4.170 0.000 0.000 0.284 271 I C 0.419 176.597 176.117 0.102 0.000 1.140 271 I CA 0.562 61.932 61.300 0.117 0.000 1.420 271 I CB 0.764 38.829 38.000 0.108 0.000 1.387 271 I HN 0.636 nan 8.210 nan 0.000 0.553 272 D N 3.962 124.434 120.400 0.121 0.000 2.479 272 D HA 0.110 4.750 4.640 0.000 0.000 0.221 272 D C 0.069 176.437 176.300 0.113 0.000 1.104 272 D CA 0.487 54.544 54.000 0.095 0.000 0.849 272 D CB 0.651 41.496 40.800 0.075 0.000 1.072 272 D HN 0.425 nan 8.370 nan 0.000 0.502 273 E N -0.030 120.264 120.200 0.157 0.000 2.304 273 E HA 0.290 4.640 4.350 0.000 0.000 0.277 273 E C -1.933 174.815 176.600 0.246 0.000 0.898 273 E CA -0.710 55.777 56.400 0.144 0.000 0.764 273 E CB 1.789 31.535 29.700 0.077 0.000 1.216 273 E HN -0.068 nan 8.360 nan 0.000 0.419 274 W N 6.560 127.849 121.300 -0.018 0.000 2.680 274 W HA 0.393 5.054 4.660 0.000 0.000 0.305 274 W C -1.609 174.867 176.519 -0.072 0.000 1.033 274 W CA -0.474 56.861 57.345 -0.017 0.000 1.242 274 W CB 0.736 30.247 29.460 0.085 0.000 1.138 274 W HN 0.504 nan 8.180 nan 0.000 0.358 275 K N 5.203 125.359 120.400 -0.407 0.000 2.471 275 K HA 0.688 5.008 4.320 0.000 0.000 0.252 275 K C -1.404 174.737 176.600 -0.766 0.000 0.938 275 K CA -0.647 55.435 56.287 -0.341 0.000 0.796 275 K CB 2.595 34.963 32.500 -0.221 0.000 1.161 275 K HN 0.071 nan 8.250 nan 0.000 0.425 276 F N -0.148 119.646 119.950 -0.260 0.000 2.613 276 F HA 0.373 4.900 4.527 0.000 0.000 0.310 276 F C 0.837 176.540 175.800 -0.162 0.000 1.085 276 F CA -0.846 56.973 58.000 -0.301 0.000 0.945 276 F CB 2.025 40.792 39.000 -0.388 0.000 1.298 276 F HN 0.651 nan 8.300 nan 0.000 0.455 277 A N 0.556 123.409 122.820 0.055 0.000 2.067 277 A HA 0.103 4.423 4.320 0.000 0.000 0.217 277 A C 0.283 177.888 177.584 0.035 0.000 1.156 277 A CA 0.909 52.960 52.037 0.024 0.000 0.683 277 A CB -0.368 18.631 19.000 -0.001 0.000 0.808 277 A HN 0.731 nan 8.150 nan 0.000 0.455 278 E N 0.295 120.520 120.200 0.041 0.000 2.199 278 E HA 0.443 4.793 4.350 0.000 0.000 0.269 278 E C -2.836 173.776 176.600 0.020 0.000 0.899 278 E CA -2.371 54.037 56.400 0.012 0.000 0.772 278 E CB 1.645 31.333 29.700 -0.020 0.000 1.155 278 E HN 0.140 nan 8.360 nan 0.000 0.408 279 P HA 0.207 nan 4.420 nan 0.000 0.282 279 P C -1.142 176.207 177.300 0.083 0.000 1.249 279 P CA -0.205 62.930 63.100 0.058 0.000 0.806 279 P CB 0.929 32.651 31.700 0.037 0.000 0.984 280 H N 2.099 121.163 119.070 -0.011 0.000 3.085 280 H HA 0.203 4.760 4.556 0.000 0.000 0.356 280 H C -2.253 173.082 175.328 0.012 0.000 1.178 280 H CA -1.654 54.382 56.048 -0.020 0.000 1.214 280 H CB 2.379 32.100 29.762 -0.068 0.000 1.881 280 H HN 0.063 nan 8.280 nan 0.000 0.538 281 P HA -0.123 nan 4.420 nan 0.000 0.218 281 P C 0.836 178.161 177.300 0.043 0.000 1.146 281 P CA 1.087 64.106 63.100 -0.135 0.000 0.813 281 P CB 0.387 31.954 31.700 -0.222 0.000 0.778 282 D N -0.368 120.214 120.400 0.302 0.000 2.221 282 D HA -0.148 4.492 4.640 0.000 0.000 0.204 282 D C 1.302 177.622 176.300 0.034 0.000 0.982 282 D CA 0.957 55.079 54.000 0.203 0.000 0.857 282 D CB -0.654 40.319 40.800 0.288 0.000 0.934 282 D HN 0.191 nan 8.370 nan 0.000 0.475 283 D N 0.514 121.012 120.400 0.164 0.000 2.309 283 D HA -0.101 4.539 4.640 0.000 0.000 0.212 283 D C 0.834 177.093 176.300 -0.068 0.000 0.968 283 D CA 0.775 54.855 54.000 0.134 0.000 0.882 283 D CB 0.002 40.975 40.800 0.289 0.000 0.918 283 D HN 0.361 nan 8.370 nan 0.000 0.503 284 D N -0.234 120.136 120.400 -0.050 0.000 2.398 284 D HA 0.024 4.664 4.640 0.000 0.000 0.210 284 D C 1.067 177.309 176.300 -0.095 0.000 1.094 284 D CA 0.036 53.998 54.000 -0.064 0.000 0.839 284 D CB 0.480 41.260 40.800 -0.033 0.000 0.963 284 D HN 0.185 nan 8.370 nan 0.000 0.506 285 K N 0.617 120.939 120.400 -0.130 0.000 2.410 285 K HA 0.189 4.509 4.320 0.000 0.000 0.200 285 K C 1.484 177.980 176.600 -0.174 0.000 1.023 285 K CA -0.186 56.029 56.287 -0.119 0.000 1.149 285 K CB 0.862 33.315 32.500 -0.079 0.000 0.859 285 K HN 0.096 nan 8.250 nan 0.000 0.514 286 I N 1.065 121.481 120.570 -0.257 0.000 2.226 286 I HA -0.215 3.955 4.170 0.000 0.000 0.245 286 I C 2.598 178.641 176.117 -0.124 0.000 1.100 286 I CA 1.335 62.466 61.300 -0.283 0.000 1.374 286 I CB -0.133 37.636 38.000 -0.384 0.000 1.057 286 I HN 0.138 nan 8.210 nan 0.000 0.413 287 R N 0.627 121.081 120.500 -0.077 0.000 2.090 287 R HA -0.167 4.173 4.340 0.000 0.000 0.228 287 R C 2.141 178.458 176.300 0.028 0.000 1.110 287 R CA 1.572 57.663 56.100 -0.015 0.000 0.973 287 R CB -0.088 30.203 30.300 -0.015 0.000 0.869 287 R HN 0.578 nan 8.270 nan 0.000 0.440 288 E N -0.592 119.605 120.200 -0.005 0.000 2.371 288 E HA -0.013 4.338 4.350 0.000 0.000 0.194 288 E C 1.561 178.208 176.600 0.079 0.000 1.012 288 E CA 0.715 57.133 56.400 0.030 0.000 0.860 288 E CB 0.090 29.768 29.700 -0.036 0.000 0.811 288 E HN 0.234 nan 8.360 nan 0.000 0.502 289 A N 1.647 124.481 122.820 0.022 0.000 1.897 289 A HA -0.148 4.173 4.320 0.000 0.000 0.215 289 A C 1.906 179.530 177.584 0.067 0.000 1.181 289 A CA 1.369 53.428 52.037 0.036 0.000 0.620 289 A CB -0.498 18.489 19.000 -0.021 0.000 0.821 289 A HN 0.199 nan 8.150 nan 0.000 0.443 290 N N -1.031 117.700 118.700 0.052 0.000 2.084 290 N HA -0.184 4.557 4.740 0.000 0.000 0.190 290 N C 1.571 177.127 175.510 0.076 0.000 1.030 290 N CA 1.802 54.883 53.050 0.052 0.000 0.849 290 N CB -0.717 37.794 38.487 0.039 0.000 1.012 290 N HN 0.667 nan 8.380 nan 0.000 0.423 291 Y N 1.666 121.968 120.300 0.004 0.000 2.181 291 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 291 Y C 2.418 178.338 175.900 0.032 0.000 1.146 291 Y CA 1.813 59.922 58.100 0.015 0.000 1.164 291 Y CB -0.328 38.137 38.460 0.008 0.000 0.982 291 Y HN 0.173 nan 8.280 nan 0.000 0.515 292 E N -0.663 119.733 120.200 0.328 0.000 2.028 292 E HA -0.172 4.178 4.350 0.000 0.000 0.191 292 E C 1.976 178.625 176.600 0.082 0.000 0.988 292 E CA 1.947 58.486 56.400 0.232 0.000 0.799 292 E CB -0.219 29.615 29.700 0.223 0.000 0.755 292 E HN 0.500 nan 8.360 nan 0.000 0.447 293 T N 0.384 114.985 114.554 0.078 0.000 2.720 293 T HA -0.142 4.208 4.350 0.000 0.000 0.268 293 T C 1.840 176.568 174.700 0.047 0.000 1.037 293 T CA 1.877 64.019 62.100 0.070 0.000 1.144 293 T CB -0.542 68.369 68.868 0.072 0.000 0.864 293 T HN 0.227 nan 8.240 nan 0.000 0.444 294 T N 1.746 116.291 114.554 -0.016 0.000 3.051 294 T HA -0.053 4.297 4.350 0.000 0.000 0.269 294 T C 2.240 176.923 174.700 -0.029 0.000 1.127 294 T CA 1.240 63.309 62.100 -0.051 0.000 1.107 294 T CB -0.273 68.525 68.868 -0.116 0.000 0.898 294 T HN 0.616 nan 8.240 nan 0.000 0.517 295 S N 0.774 116.437 115.700 -0.062 0.000 2.497 295 S HA 0.050 4.521 4.470 0.000 0.000 0.218 295 S C 1.682 176.376 174.600 0.156 0.000 1.023 295 S CA 0.057 58.228 58.200 -0.049 0.000 0.913 295 S CB -0.212 62.810 63.200 -0.296 0.000 0.800 295 S HN 0.399 nan 8.310 nan 0.000 0.505 296 V N -0.669 119.350 119.914 0.175 0.000 3.421 296 V HA 0.406 4.526 4.120 0.000 0.000 0.316 296 V C 0.343 176.516 176.094 0.132 0.000 1.347 296 V CA -0.906 61.577 62.300 0.304 0.000 1.183 296 V CB -2.084 29.867 31.823 0.213 0.000 1.092 296 V HN 0.459 nan 8.190 nan 0.000 0.433 297 Y N 2.601 122.841 120.300 -0.100 0.000 2.569 297 Y HA 0.497 5.047 4.550 0.000 0.000 0.332 297 Y C 1.340 176.889 175.900 -0.585 0.000 1.120 297 Y CA 0.595 58.550 58.100 -0.242 0.000 1.416 297 Y CB 0.449 38.802 38.460 -0.178 0.000 1.210 297 Y HN 0.457 nan 8.280 nan 0.000 0.528 298 G N 4.562 112.686 108.800 -1.126 0.000 2.241 298 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 298 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 298 G C -0.055 174.426 174.900 -0.699 0.000 0.998 298 G CA 0.250 44.693 45.100 -1.094 0.000 0.621 298 G HN 0.621 nan 8.290 nan 0.000 0.519 299 F N 1.618 121.503 119.950 -0.108 0.000 2.627 299 F HA 0.616 5.143 4.527 0.000 0.000 0.329 299 F C 1.498 177.308 175.800 0.017 0.000 1.378 299 F CA -0.462 57.529 58.000 -0.017 0.000 1.134 299 F CB 0.716 39.705 39.000 -0.018 0.000 1.229 299 F HN 0.140 nan 8.300 nan 0.000 0.537 300 G N -1.107 107.744 108.800 0.085 0.000 2.683 300 G HA2 -0.092 3.869 3.960 0.000 0.000 0.213 300 G HA3 -0.092 3.869 3.960 0.000 0.000 0.213 300 G C 1.166 176.081 174.900 0.024 0.000 1.142 300 G CA 0.224 45.327 45.100 0.005 0.000 0.793 300 G HN 0.445 nan 8.290 nan 0.000 0.534 301 H N 1.571 120.678 119.070 0.062 0.000 2.352 301 H HA -0.026 4.530 4.556 0.000 0.000 0.299 301 H C 0.074 175.569 175.328 0.278 0.000 1.097 301 H CA 1.708 57.827 56.048 0.118 0.000 1.311 301 H CB -1.010 28.740 29.762 -0.019 0.000 1.377 301 H HN 0.317 nan 8.280 nan 0.000 0.504 302 P HA -0.175 nan 4.420 nan 0.000 0.215 302 P C 1.331 178.877 177.300 0.410 0.000 1.157 302 P CA 1.324 64.647 63.100 0.372 0.000 0.874 302 P CB 0.006 31.823 31.700 0.193 0.000 0.790 303 L N -2.987 118.392 121.223 0.260 0.000 2.056 303 L HA -0.176 4.164 4.340 0.000 0.000 0.207 303 L C 2.602 179.552 176.870 0.132 0.000 1.078 303 L CA 1.325 56.277 54.840 0.187 0.000 0.749 303 L CB -1.014 41.128 42.059 0.137 0.000 0.901 303 L HN -0.067 nan 8.230 nan 0.000 0.433 304 Y N -0.345 119.967 120.300 0.019 0.000 2.081 304 Y HA -0.391 4.159 4.550 0.000 0.000 0.280 304 Y C 2.509 178.335 175.900 -0.123 0.000 1.163 304 Y CA 1.970 60.025 58.100 -0.076 0.000 1.135 304 Y CB -0.380 37.979 38.460 -0.168 0.000 0.970 304 Y HN 0.029 nan 8.280 nan 0.000 0.498 305 Y N 0.212 120.490 120.300 -0.036 0.000 2.274 305 Y HA -0.215 4.335 4.550 0.000 0.000 0.290 305 Y C 2.317 177.970 175.900 -0.411 0.000 1.145 305 Y CA 1.788 59.754 58.100 -0.223 0.000 1.203 305 Y CB -0.650 37.721 38.460 -0.149 0.000 0.984 305 Y HN 0.342 nan 8.280 nan 0.000 0.533 306 D N -0.082 120.179 120.400 -0.231 0.000 2.106 306 D HA -0.261 4.379 4.640 0.000 0.000 0.191 306 D C 2.118 178.310 176.300 -0.179 0.000 0.997 306 D CA 1.773 55.627 54.000 -0.244 0.000 0.834 306 D CB -0.462 40.358 40.800 0.033 0.000 0.956 306 D HN 0.291 nan 8.370 nan 0.000 0.448 307 N N -0.169 118.409 118.700 -0.203 0.000 2.223 307 N HA -0.148 4.592 4.740 0.000 0.000 0.185 307 N C 1.887 177.264 175.510 -0.222 0.000 1.016 307 N CA 1.224 54.160 53.050 -0.190 0.000 0.863 307 N CB 0.001 38.356 38.487 -0.221 0.000 0.983 307 N HN 0.172 nan 8.380 nan 0.000 0.429 308 V N 1.713 121.366 119.914 -0.434 0.000 2.287 308 V HA -0.230 3.890 4.120 0.000 0.000 0.248 308 V C 2.459 178.405 176.094 -0.246 0.000 1.053 308 V CA 1.515 63.494 62.300 -0.536 0.000 1.027 308 V CB -0.402 30.952 31.823 -0.781 0.000 0.646 308 V HN 0.283 nan 8.190 nan 0.000 0.447 309 I N 0.378 120.870 120.570 -0.129 0.000 2.202 309 I HA -0.186 3.984 4.170 0.000 0.000 0.242 309 I C 2.343 178.435 176.117 -0.041 0.000 1.091 309 I CA 1.360 62.635 61.300 -0.042 0.000 1.368 309 I CB -0.549 37.429 38.000 -0.037 0.000 1.058 309 I HN 0.345 nan 8.210 nan 0.000 0.410 310 N N 0.380 119.054 118.700 -0.044 0.000 2.104 310 N HA -0.227 4.513 4.740 0.000 0.000 0.190 310 N C 1.954 177.466 175.510 0.004 0.000 1.024 310 N CA 1.559 54.601 53.050 -0.014 0.000 0.853 310 N CB -1.035 37.446 38.487 -0.010 0.000 1.008 310 N HN 0.446 nan 8.380 nan 0.000 0.424 311 C N 0.825 120.141 119.300 0.027 0.000 2.425 311 C HA 0.075 4.535 4.460 0.000 0.000 0.277 311 C C 2.562 177.586 174.990 0.056 0.000 1.280 311 C CA 0.263 59.325 59.018 0.073 0.000 1.744 311 C CB -1.217 26.655 27.740 0.221 0.000 1.989 311 C HN 0.385 nan 8.230 nan 0.000 0.491 312 L N -0.025 121.220 121.223 0.036 0.000 2.179 312 L HA 0.051 4.391 4.340 0.000 0.000 0.208 312 L C 2.745 179.602 176.870 -0.021 0.000 1.096 312 L CA 0.998 55.830 54.840 -0.015 0.000 0.779 312 L CB -0.502 41.523 42.059 -0.058 0.000 0.922 312 L HN 0.259 nan 8.230 nan 0.000 0.443 313 R N 0.014 120.506 120.500 -0.014 0.000 2.339 313 R HA 0.020 4.361 4.340 0.000 0.000 0.199 313 R C 1.317 177.617 176.300 -0.001 0.000 1.018 313 R CA 0.613 56.708 56.100 -0.008 0.000 1.036 313 R CB -0.108 30.189 30.300 -0.006 0.000 0.899 313 R HN 0.456 nan 8.270 nan 0.000 0.473 314 G N 0.748 109.548 108.800 0.000 0.000 2.179 314 G HA2 -0.309 3.652 3.960 0.000 0.000 0.260 314 G HA3 -0.309 3.652 3.960 0.000 0.000 0.260 314 G C 0.396 175.298 174.900 0.005 0.000 0.977 314 G CA 0.464 45.566 45.100 0.002 0.000 0.641 314 G HN 0.314 nan 8.290 nan 0.000 0.533 315 D N -0.234 120.170 120.400 0.007 0.000 2.123 315 D HA 0.072 4.712 4.640 0.000 0.000 0.196 315 D C 2.007 178.313 176.300 0.009 0.000 0.992 315 D CA 1.955 55.959 54.000 0.008 0.000 0.833 315 D CB -0.109 40.696 40.800 0.009 0.000 0.954 315 D HN 1.030 nan 8.370 nan 0.000 0.455 316 C N -2.522 116.784 119.300 0.010 0.000 3.214 316 C HA 0.585 5.045 4.460 0.000 0.000 0.378 316 C C -0.259 174.733 174.990 0.003 0.000 2.231 316 C CA -1.151 57.873 59.018 0.009 0.000 1.192 316 C CB 1.431 29.179 27.740 0.013 0.000 2.621 316 C HN -0.022 nan 8.230 nan 0.000 0.433 317 E N 1.389 121.589 120.200 -0.001 0.000 2.250 317 E HA 0.547 4.897 4.350 0.000 0.000 0.269 317 E C -2.568 174.018 176.600 -0.024 0.000 1.018 317 E CA -1.339 55.048 56.400 -0.022 0.000 0.873 317 E CB 1.366 31.055 29.700 -0.019 0.000 1.134 317 E HN 0.453 nan 8.360 nan 0.000 0.403 318 P HA 0.060 nan 4.420 nan 0.000 0.271 318 P C -0.199 177.078 177.300 -0.037 0.000 1.220 318 P CA 0.277 63.323 63.100 -0.091 0.000 0.768 318 P CB 0.659 32.113 31.700 -0.409 0.000 0.848 319 E N 0.770 120.970 120.200 0.001 0.000 2.153 319 E HA -0.066 4.284 4.350 0.000 0.000 0.194 319 E C -0.170 176.441 176.600 0.019 0.000 0.988 319 E CA 1.109 57.519 56.400 0.017 0.000 0.811 319 E CB 0.132 29.833 29.700 0.002 0.000 0.746 319 E HN 0.421 nan 8.360 nan 0.000 0.466 320 T N 1.658 116.240 114.554 0.047 0.000 3.160 320 T HA 0.079 4.429 4.350 0.000 0.000 0.344 320 T C -1.143 173.578 174.700 0.036 0.000 0.981 320 T CA -0.785 61.343 62.100 0.048 0.000 1.170 320 T CB 0.704 69.619 68.868 0.079 0.000 1.016 320 T HN 0.141 nan 8.240 nan 0.000 0.492 321 D N 1.344 121.712 120.400 -0.052 0.000 2.511 321 D HA 0.438 5.078 4.640 0.000 0.000 0.276 321 D C 1.696 177.959 176.300 -0.061 0.000 1.220 321 D CA -0.382 53.538 54.000 -0.133 0.000 1.077 321 D CB -0.028 40.657 40.800 -0.191 0.000 1.126 321 D HN 0.314 nan 8.370 nan 0.000 0.583 322 G N -0.491 108.262 108.800 -0.078 0.000 2.480 322 G HA2 -0.296 3.665 3.960 0.000 0.000 0.216 322 G HA3 -0.296 3.665 3.960 0.000 0.000 0.216 322 G C 1.561 176.444 174.900 -0.028 0.000 1.200 322 G CA 0.755 45.826 45.100 -0.048 0.000 0.782 322 G HN 0.473 nan 8.290 nan 0.000 0.554 323 R N 0.049 120.532 120.500 -0.029 0.000 2.139 323 R HA -0.099 4.242 4.340 0.000 0.000 0.243 323 R C 2.451 178.769 176.300 0.031 0.000 1.145 323 R CA 1.408 57.509 56.100 0.002 0.000 0.976 323 R CB -0.201 30.099 30.300 -0.001 0.000 0.866 323 R HN 0.339 nan 8.270 nan 0.000 0.449 324 E N -0.052 120.160 120.200 0.020 0.000 2.106 324 E HA -0.079 4.271 4.350 0.000 0.000 0.192 324 E C 1.897 178.521 176.600 0.040 0.000 0.984 324 E CA 1.467 57.891 56.400 0.040 0.000 0.806 324 E CB -0.333 29.381 29.700 0.023 0.000 0.750 324 E HN 0.366 nan 8.360 nan 0.000 0.458 325 G N 0.099 108.914 108.800 0.025 0.000 2.464 325 G HA2 -0.146 3.815 3.960 0.000 0.000 0.217 325 G HA3 -0.146 3.815 3.960 0.000 0.000 0.217 325 G C 1.559 176.495 174.900 0.060 0.000 1.138 325 G CA 0.307 45.424 45.100 0.028 0.000 0.793 325 G HN 0.270 nan 8.290 nan 0.000 0.539 326 L N -0.239 121.027 121.223 0.072 0.000 2.083 326 L HA -0.136 4.204 4.340 0.000 0.000 0.209 326 L C 3.149 180.143 176.870 0.207 0.000 1.083 326 L CA 0.854 55.787 54.840 0.155 0.000 0.752 326 L CB -0.185 41.951 42.059 0.128 0.000 0.899 326 L HN 0.170 nan 8.230 nan 0.000 0.433 327 Q N -0.041 119.836 119.800 0.128 0.000 2.045 327 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 327 Q C 2.495 178.528 176.000 0.056 0.000 0.991 327 Q CA 2.271 58.128 55.803 0.090 0.000 0.851 327 Q CB -0.703 28.088 28.738 0.089 0.000 0.911 327 Q HN 0.611 nan 8.270 nan 0.000 0.418 328 S N -0.500 115.235 115.700 0.058 0.000 2.447 328 S HA -0.094 4.376 4.470 0.000 0.000 0.233 328 S C 1.825 176.435 174.600 0.016 0.000 1.006 328 S CA 0.859 59.077 58.200 0.029 0.000 0.957 328 S CB -0.333 62.883 63.200 0.027 0.000 0.773 328 S HN 0.278 nan 8.310 nan 0.000 0.507 329 L N 2.021 123.289 121.223 0.076 0.000 2.056 329 L HA 0.220 4.561 4.340 0.000 0.000 0.207 329 L C 2.688 179.595 176.870 0.061 0.000 1.078 329 L CA 1.524 56.435 54.840 0.118 0.000 0.749 329 L CB -1.232 40.964 42.059 0.229 0.000 0.901 329 L HN 0.326 nan 8.230 nan 0.000 0.433 330 A N -0.395 122.416 122.820 -0.016 0.000 1.865 330 A HA -0.235 4.085 4.320 0.000 0.000 0.217 330 A C 2.330 179.704 177.584 -0.350 0.000 1.191 330 A CA 2.204 53.966 52.037 -0.457 0.000 0.623 330 A CB -1.052 17.671 19.000 -0.463 0.000 0.826 330 A HN 0.475 nan 8.150 nan 0.000 0.444 331 L N -0.828 120.264 121.223 -0.219 0.000 2.012 331 L HA -0.218 4.122 4.340 0.000 0.000 0.210 331 L C 2.649 179.378 176.870 -0.235 0.000 1.073 331 L CA 1.499 56.212 54.840 -0.211 0.000 0.748 331 L CB -0.419 41.558 42.059 -0.137 0.000 0.891 331 L HN 0.426 nan 8.230 nan 0.000 0.431 332 L N -1.153 119.943 121.223 -0.212 0.000 2.083 332 L HA -0.213 4.127 4.340 0.000 0.000 0.209 332 L C 2.482 179.124 176.870 -0.380 0.000 1.083 332 L CA 1.423 56.068 54.840 -0.325 0.000 0.752 332 L CB -0.632 41.266 42.059 -0.268 0.000 0.899 332 L HN 0.273 nan 8.230 nan 0.000 0.433 333 T N -0.454 113.948 114.554 -0.255 0.000 2.857 333 T HA -0.077 4.273 4.350 0.000 0.000 0.266 333 T C 2.001 176.571 174.700 -0.216 0.000 1.048 333 T CA 1.118 63.104 62.100 -0.191 0.000 1.139 333 T CB -0.115 68.629 68.868 -0.207 0.000 0.874 333 T HN 0.425 nan 8.240 nan 0.000 0.455 334 A N 1.133 123.782 122.820 -0.285 0.000 1.898 334 A HA 0.024 4.344 4.320 0.000 0.000 0.216 334 A C 2.253 179.687 177.584 -0.249 0.000 1.181 334 A CA 1.057 52.932 52.037 -0.271 0.000 0.620 334 A CB -0.736 18.091 19.000 -0.288 0.000 0.819 334 A HN 0.491 nan 8.150 nan 0.000 0.442 335 I N -1.591 118.814 120.570 -0.274 0.000 2.179 335 I HA -0.267 3.903 4.170 0.000 0.000 0.242 335 I C 2.380 178.415 176.117 -0.137 0.000 1.088 335 I CA 1.282 62.403 61.300 -0.297 0.000 1.357 335 I CB -0.364 37.367 38.000 -0.449 0.000 1.051 335 I HN 0.343 nan 8.210 nan 0.000 0.409 336 Y N 1.075 121.227 120.300 -0.245 0.000 2.181 336 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 336 Y C 2.712 178.473 175.900 -0.233 0.000 1.146 336 Y CA 1.095 59.078 58.100 -0.195 0.000 1.164 336 Y CB -0.792 37.599 38.460 -0.114 0.000 0.982 336 Y HN 0.126 nan 8.280 nan 0.000 0.515 337 R N -1.107 119.348 120.500 -0.076 0.000 2.090 337 R HA -0.102 4.239 4.340 0.000 0.000 0.228 337 R C 2.642 178.825 176.300 -0.195 0.000 1.110 337 R CA 1.257 57.272 56.100 -0.141 0.000 0.973 337 R CB -0.455 29.758 30.300 -0.145 0.000 0.869 337 R HN 0.114 nan 8.270 nan 0.000 0.440 338 S N 0.493 116.041 115.700 -0.253 0.000 2.383 338 S HA -0.085 4.385 4.470 0.000 0.000 0.227 338 S C 2.034 176.364 174.600 -0.450 0.000 1.026 338 S CA 1.083 59.044 58.200 -0.398 0.000 0.981 338 S CB -0.053 62.830 63.200 -0.528 0.000 0.818 338 S HN 0.419 nan 8.310 nan 0.000 0.472 339 A N 1.679 124.305 122.820 -0.323 0.000 1.933 339 A HA -0.066 4.254 4.320 0.000 0.000 0.218 339 A C 2.225 179.706 177.584 -0.172 0.000 1.175 339 A CA 1.590 53.487 52.037 -0.234 0.000 0.628 339 A CB -0.616 18.313 19.000 -0.117 0.000 0.814 339 A HN 0.615 nan 8.150 nan 0.000 0.444 340 R N -0.836 119.554 120.500 -0.183 0.000 2.080 340 R HA -0.073 4.267 4.340 0.000 0.000 0.222 340 R C 0.772 176.996 176.300 -0.126 0.000 1.107 340 R CA 1.456 57.460 56.100 -0.160 0.000 0.980 340 R CB -0.098 30.072 30.300 -0.217 0.000 0.879 340 R HN 0.378 nan 8.270 nan 0.000 0.439 341 D N -0.922 119.393 120.400 -0.141 0.000 2.346 341 D HA 0.097 4.737 4.640 0.000 0.000 0.206 341 D C 0.748 177.005 176.300 -0.072 0.000 1.001 341 D CA 1.121 55.060 54.000 -0.101 0.000 0.871 341 D CB 0.618 41.355 40.800 -0.104 0.000 0.943 341 D HN 0.495 nan 8.370 nan 0.000 0.518 342 G N 0.639 109.370 108.800 -0.115 0.000 2.171 342 G HA2 -0.185 3.775 3.960 0.000 0.000 0.238 342 G HA3 -0.185 3.775 3.960 0.000 0.000 0.238 342 G C -0.134 174.832 174.900 0.110 0.000 1.039 342 G CA 0.262 45.361 45.100 -0.002 0.000 0.759 342 G HN 0.323 nan 8.290 nan 0.000 0.501 343 V N -0.516 119.386 119.914 -0.021 0.000 3.087 343 V HA 0.657 4.777 4.120 0.000 0.000 0.306 343 V C 0.717 176.828 176.094 0.030 0.000 1.187 343 V CA -0.938 61.418 62.300 0.092 0.000 0.999 343 V CB 1.960 33.786 31.823 0.004 0.000 1.049 343 V HN 0.648 nan 8.190 nan 0.000 0.431 344 R N 4.087 124.686 120.500 0.165 0.000 2.570 344 R HA 0.283 4.623 4.340 0.000 0.000 0.277 344 R C -1.017 175.252 176.300 -0.053 0.000 1.039 344 R CA 0.064 56.223 56.100 0.098 0.000 1.065 344 R CB 0.349 30.692 30.300 0.072 0.000 0.964 344 R HN 0.538 nan 8.270 nan 0.000 0.428 345 I N 7.550 128.049 120.570 -0.118 0.000 2.382 345 I HA 0.345 4.515 4.170 0.000 0.000 0.286 345 I C -2.123 173.904 176.117 -0.148 0.000 1.002 345 I CA -2.460 58.753 61.300 -0.144 0.000 1.135 345 I CB 1.432 39.317 38.000 -0.192 0.000 1.288 345 I HN 0.657 nan 8.210 nan 0.000 0.448 346 P HA 0.553 nan 4.420 nan 0.000 0.283 346 P C -1.024 176.181 177.300 -0.158 0.000 1.278 346 P CA -0.609 62.411 63.100 -0.133 0.000 0.834 346 P CB 2.150 33.792 31.700 -0.098 0.000 1.150 347 L N 0.624 121.752 121.223 -0.159 0.000 2.313 347 L HA 0.563 4.903 4.340 0.000 0.000 0.268 347 L C -1.837 174.963 176.870 -0.115 0.000 1.010 347 L CA -2.182 52.557 54.840 -0.168 0.000 0.814 347 L CB 1.398 43.344 42.059 -0.188 0.000 1.304 347 L HN 0.329 nan 8.230 nan 0.000 0.441 348 P HA 0.307 nan 4.420 nan 0.000 0.276 348 P C -0.906 176.310 177.300 -0.140 0.000 1.252 348 P CA -0.499 62.532 63.100 -0.115 0.000 0.802 348 P CB 0.868 32.544 31.700 -0.040 0.000 1.035 349 L N 0.822 121.901 121.223 -0.239 0.000 2.439 349 L HA 0.234 4.574 4.340 0.000 0.000 0.261 349 L C 1.109 177.968 176.870 -0.018 0.000 1.153 349 L CA -0.518 54.160 54.840 -0.270 0.000 0.808 349 L CB 0.055 41.658 42.059 -0.759 0.000 1.126 349 L HN 0.328 nan 8.230 nan 0.000 0.460 350 D N 0.000 120.423 120.400 0.039 0.000 6.856 350 D HA 0.000 4.640 4.640 0.000 0.000 0.175 350 D CA 0.000 54.082 54.000 0.136 0.000 0.868 350 D CB 0.000 40.848 40.800 0.081 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683