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 2fak_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.941 174.900 0.068 0.000 0.946 7 G CA 0.000 45.128 45.100 0.046 0.000 0.502 8 Y N 3.743 124.029 120.300 -0.023 0.000 2.531 8 Y HA 0.449 5.000 4.550 0.000 0.000 0.347 8 Y C 0.191 176.070 175.900 -0.034 0.000 1.024 8 Y CA -0.277 57.808 58.100 -0.026 0.000 1.306 8 Y CB 0.988 39.433 38.460 -0.025 0.000 1.149 8 Y HN 0.211 nan 8.280 nan 0.000 0.527 9 D N 4.156 124.262 120.400 -0.490 0.000 2.692 9 D HA 0.096 4.736 4.640 0.000 0.000 0.290 9 D C 0.006 176.038 176.300 -0.447 0.000 1.455 9 D CA -0.397 53.375 54.000 -0.379 0.000 0.796 9 D CB -0.135 40.551 40.800 -0.190 0.000 1.131 9 D HN 0.339 nan 8.370 nan 0.000 0.467 10 R N 0.793 120.831 120.500 -0.769 0.000 2.640 10 R HA 0.356 4.696 4.340 0.000 0.000 0.270 10 R C -0.129 176.018 176.300 -0.254 0.000 1.024 10 R CA 0.027 55.856 56.100 -0.453 0.000 1.085 10 R CB 0.715 30.750 30.300 -0.442 0.000 0.963 10 R HN 0.248 nan 8.270 nan 0.000 0.426 11 A N 6.120 128.850 122.820 -0.150 0.000 2.457 11 A HA 0.140 4.460 4.320 0.000 0.000 0.298 11 A C 1.281 178.825 177.584 -0.067 0.000 1.288 11 A CA -0.199 51.778 52.037 -0.101 0.000 0.956 11 A CB -0.037 18.916 19.000 -0.077 0.000 1.135 11 A HN 0.825 nan 8.150 nan 0.000 0.535 12 L N 1.695 122.887 121.223 -0.052 0.000 2.249 12 L HA 0.008 4.348 4.340 0.000 0.000 0.207 12 L C 1.741 178.590 176.870 -0.035 0.000 1.090 12 L CA 0.538 55.371 54.840 -0.012 0.000 0.802 12 L CB -0.250 41.824 42.059 0.025 0.000 0.947 12 L HN 0.645 nan 8.230 nan 0.000 0.453 13 S N -0.380 115.277 115.700 -0.072 0.000 3.574 13 S HA 0.017 4.487 4.470 0.000 0.000 0.212 13 S C 0.079 174.569 174.600 -0.184 0.000 1.056 13 S CA -0.267 57.860 58.200 -0.122 0.000 1.501 13 S CB 0.065 63.193 63.200 -0.120 0.000 0.931 13 S HN 0.415 nan 8.310 nan 0.000 0.630 14 D N 1.274 121.754 120.400 0.133 0.000 2.937 14 D HA -0.032 4.608 4.640 0.000 0.000 0.218 14 D C -0.747 175.764 176.300 0.350 0.000 1.082 14 D CA 0.697 54.750 54.000 0.089 0.000 1.387 14 D CB -1.338 39.463 40.800 0.002 0.000 1.187 14 D HN 0.116 nan 8.370 nan 0.000 0.449 15 F N -0.205 119.690 119.950 -0.092 0.000 2.608 15 F HA 0.349 4.876 4.527 0.000 0.000 0.309 15 F C 0.176 175.887 175.800 -0.149 0.000 1.103 15 F CA -1.175 56.746 58.000 -0.130 0.000 0.954 15 F CB 1.816 40.760 39.000 -0.093 0.000 1.267 15 F HN -0.025 nan 8.300 nan 0.000 0.444 16 S N 0.990 116.669 115.700 -0.035 0.000 2.681 16 S HA 0.561 5.031 4.470 0.000 0.000 0.299 16 S C -2.415 172.148 174.600 -0.062 0.000 1.113 16 S CA -1.677 56.464 58.200 -0.098 0.000 1.013 16 S CB 1.858 64.843 63.200 -0.358 0.000 1.076 16 S HN 0.363 nan 8.310 nan 0.000 0.534 17 P HA -0.132 nan 4.420 nan 0.000 0.233 17 P C 0.711 177.952 177.300 -0.097 0.000 1.157 17 P CA 0.746 63.820 63.100 -0.044 0.000 0.764 17 P CB -0.323 31.372 31.700 -0.009 0.000 0.798 18 E N 0.300 120.448 120.200 -0.087 0.000 2.518 18 E HA -0.288 4.062 4.350 0.000 0.000 0.245 18 E C 1.172 177.665 176.600 -0.178 0.000 1.261 18 E CA 0.696 57.038 56.400 -0.097 0.000 0.993 18 E CB -1.417 28.236 29.700 -0.077 0.000 0.923 18 E HN 0.372 nan 8.360 nan 0.000 0.621 19 G N 0.454 109.148 108.800 -0.177 0.000 2.337 19 G HA2 -0.320 3.640 3.960 0.000 0.000 0.290 19 G HA3 -0.320 3.640 3.960 0.000 0.000 0.290 19 G C -0.177 174.857 174.900 0.223 0.000 1.003 19 G CA 1.122 46.216 45.100 -0.009 0.000 0.825 19 G HN 0.672 nan 8.290 nan 0.000 0.509 20 H N -1.416 117.602 119.070 -0.086 0.000 2.651 20 H HA 0.582 5.138 4.556 0.000 0.000 0.353 20 H C -0.013 175.069 175.328 -0.410 0.000 1.178 20 H CA -1.373 54.529 56.048 -0.243 0.000 1.224 20 H CB 1.587 31.093 29.762 -0.428 0.000 1.702 20 H HN 0.026 nan 8.280 nan 0.000 0.550 21 I N 3.291 123.701 120.570 -0.266 0.000 2.503 21 I HA -0.022 4.148 4.170 0.000 0.000 0.277 21 I C 0.119 176.059 176.117 -0.295 0.000 1.078 21 I CA -0.177 60.906 61.300 -0.362 0.000 1.184 21 I CB -0.390 37.400 38.000 -0.350 0.000 1.353 21 I HN 0.615 nan 8.210 nan 0.000 0.490 22 F N 2.314 122.116 119.950 -0.246 0.000 2.115 22 F HA -0.234 4.294 4.527 0.000 0.000 0.300 22 F C 2.433 177.759 175.800 -0.790 0.000 1.092 22 F CA 1.493 59.150 58.000 -0.572 0.000 1.245 22 F CB -0.469 38.173 39.000 -0.596 0.000 0.995 22 F HN 0.444 nan 8.300 nan 0.000 0.481 23 Q N -0.001 119.646 119.800 -0.254 0.000 2.124 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 23 Q C 2.580 178.536 176.000 -0.073 0.000 0.977 23 Q CA 1.265 56.983 55.803 -0.143 0.000 0.850 23 Q CB -0.782 27.926 28.738 -0.051 0.000 0.901 23 Q HN 0.332 nan 8.270 nan 0.000 0.429 24 V N 0.371 120.230 119.914 -0.091 0.000 2.548 24 V HA -0.178 3.942 4.120 0.000 0.000 0.249 24 V C 2.104 178.197 176.094 -0.001 0.000 1.055 24 V CA 1.490 63.770 62.300 -0.033 0.000 1.065 24 V CB -0.350 31.439 31.823 -0.056 0.000 0.681 24 V HN 0.250 nan 8.190 nan 0.000 0.462 25 E N -0.398 119.781 120.200 -0.035 0.000 2.077 25 E HA -0.184 4.166 4.350 0.000 0.000 0.193 25 E C 2.120 178.850 176.600 0.218 0.000 0.989 25 E CA 1.412 57.847 56.400 0.059 0.000 0.800 25 E CB -0.175 29.583 29.700 0.096 0.000 0.746 25 E HN 0.655 nan 8.360 nan 0.000 0.452 26 Y N -0.231 120.121 120.300 0.087 0.000 2.373 26 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 26 Y C 2.103 178.027 175.900 0.041 0.000 1.129 26 Y CA 0.539 58.671 58.100 0.053 0.000 1.226 26 Y CB -1.161 37.329 38.460 0.049 0.000 1.000 26 Y HN 0.086 nan 8.280 nan 0.000 0.549 27 A N 0.243 123.175 122.820 0.186 0.000 1.902 27 A HA -0.155 4.165 4.320 0.000 0.000 0.217 27 A C 2.407 180.054 177.584 0.105 0.000 1.181 27 A CA 1.380 53.490 52.037 0.121 0.000 0.623 27 A CB -1.085 17.969 19.000 0.091 0.000 0.818 27 A HN 0.435 nan 8.150 nan 0.000 0.443 28 L N -0.590 120.693 121.223 0.100 0.000 2.083 28 L HA -0.181 4.159 4.340 0.000 0.000 0.209 28 L C 2.600 179.513 176.870 0.072 0.000 1.083 28 L CA 1.227 56.113 54.840 0.075 0.000 0.752 28 L CB -0.442 41.655 42.059 0.065 0.000 0.899 28 L HN 0.353 nan 8.230 nan 0.000 0.433 29 E N -0.014 120.243 120.200 0.095 0.000 2.160 29 E HA -0.227 4.123 4.350 0.000 0.000 0.195 29 E C 2.175 178.800 176.600 0.041 0.000 0.991 29 E CA 1.354 57.791 56.400 0.062 0.000 0.810 29 E CB -0.195 29.540 29.700 0.058 0.000 0.742 29 E HN 0.504 nan 8.360 nan 0.000 0.466 30 A N 0.587 123.441 122.820 0.057 0.000 1.968 30 A HA -0.071 4.249 4.320 0.000 0.000 0.217 30 A C 2.542 180.155 177.584 0.049 0.000 1.169 30 A CA 0.952 53.018 52.037 0.049 0.000 0.638 30 A CB -0.299 18.738 19.000 0.062 0.000 0.812 30 A HN 0.137 nan 8.150 nan 0.000 0.446 31 V N 0.356 120.302 119.914 0.053 0.000 2.427 31 V HA -0.234 3.886 4.120 0.000 0.000 0.248 31 V C 2.307 178.410 176.094 0.015 0.000 1.051 31 V CA 2.139 64.465 62.300 0.044 0.000 1.048 31 V CB -0.642 31.206 31.823 0.042 0.000 0.666 31 V HN 0.534 nan 8.190 nan 0.000 0.456 32 K N 0.179 120.586 120.400 0.012 0.000 2.147 32 K HA -0.179 4.142 4.320 0.000 0.000 0.205 32 K C 2.309 178.904 176.600 -0.009 0.000 1.049 32 K CA 1.298 57.583 56.287 -0.003 0.000 0.936 32 K CB -0.213 32.288 32.500 0.003 0.000 0.722 32 K HN 0.339 nan 8.250 nan 0.000 0.446 33 R N 1.391 121.891 120.500 -0.001 0.000 2.236 33 R HA -0.017 4.323 4.340 0.000 0.000 0.208 33 R C 0.724 177.018 176.300 -0.009 0.000 1.036 33 R CA 0.356 56.453 56.100 -0.005 0.000 1.001 33 R CB -0.024 30.276 30.300 0.000 0.000 0.896 33 R HN 0.097 nan 8.270 nan 0.000 0.464 34 G N 0.521 109.317 108.800 -0.006 0.000 2.569 34 G HA2 0.094 4.055 3.960 0.000 0.000 0.249 34 G HA3 0.094 4.055 3.960 0.000 0.000 0.249 34 G C -0.337 174.527 174.900 -0.060 0.000 1.216 34 G CA -0.115 44.972 45.100 -0.021 0.000 0.845 34 G HN 0.364 nan 8.290 nan 0.000 0.568 35 T N -2.064 112.436 114.554 -0.090 0.000 2.932 35 T HA 0.144 4.494 4.350 0.000 0.000 0.312 35 T C 0.751 175.371 174.700 -0.132 0.000 1.071 35 T CA -0.619 61.417 62.100 -0.106 0.000 1.128 35 T CB 0.661 69.456 68.868 -0.121 0.000 0.984 35 T HN 0.658 nan 8.240 nan 0.000 0.549 36 C N 2.870 122.102 119.300 -0.113 0.000 2.662 36 C HA 0.607 5.067 4.460 0.000 0.000 0.420 36 C C 0.643 175.548 174.990 -0.142 0.000 1.314 36 C CA 0.273 59.221 59.018 -0.116 0.000 1.963 36 C CB -1.724 25.959 27.740 -0.096 0.000 2.686 36 C HN 1.189 nan 8.230 nan 0.000 0.609 37 A N 4.862 127.596 122.820 -0.144 0.000 2.449 37 A HA 0.772 5.092 4.320 0.000 0.000 0.302 37 A C -0.899 176.607 177.584 -0.129 0.000 1.048 37 A CA -0.394 51.553 52.037 -0.150 0.000 0.708 37 A CB 1.579 20.469 19.000 -0.183 0.000 1.274 37 A HN 1.697 nan 8.150 nan 0.000 0.410 38 V N 0.712 120.559 119.914 -0.111 0.000 3.049 38 V HA 0.963 5.083 4.120 0.000 0.000 0.309 38 V C -0.234 175.811 176.094 -0.080 0.000 1.148 38 V CA 0.376 62.617 62.300 -0.098 0.000 0.990 38 V CB 2.357 34.136 31.823 -0.073 0.000 1.039 38 V HN 1.848 nan 8.190 nan 0.000 0.430 39 G N 3.243 111.997 108.800 -0.077 0.000 2.740 39 G HA2 0.665 4.625 3.960 0.000 0.000 0.296 39 G HA3 0.665 4.625 3.960 0.000 0.000 0.296 39 G C -1.340 173.538 174.900 -0.036 0.000 1.439 39 G CA 0.037 45.105 45.100 -0.052 0.000 1.066 39 G HN 1.642 nan 8.290 nan 0.000 0.527 40 V N -0.292 119.625 119.914 0.005 0.000 2.638 40 V HA 0.820 4.940 4.120 0.000 0.000 0.306 40 V C -0.480 175.667 176.094 0.089 0.000 1.052 40 V CA -1.369 60.959 62.300 0.047 0.000 0.885 40 V CB 1.743 33.654 31.823 0.147 0.000 0.999 40 V HN 0.902 nan 8.190 nan 0.000 0.424 41 K N 3.651 124.115 120.400 0.106 0.000 2.183 41 K HA 0.792 5.112 4.320 0.000 0.000 0.274 41 K C 0.354 177.082 176.600 0.213 0.000 1.009 41 K CA -0.127 56.230 56.287 0.118 0.000 0.888 41 K CB 1.929 34.454 32.500 0.042 0.000 1.078 41 K HN 0.952 nan 8.250 nan 0.000 0.459 42 G N 1.519 110.415 108.800 0.160 0.000 2.574 42 G HA2 0.034 3.994 3.960 0.000 0.000 0.248 42 G HA3 0.034 3.994 3.960 0.000 0.000 0.248 42 G C 0.256 175.233 174.900 0.129 0.000 1.422 42 G CA -0.535 44.648 45.100 0.137 0.000 1.051 42 G HN 0.735 nan 8.290 nan 0.000 0.560 43 K N -0.161 120.300 120.400 0.102 0.000 2.314 43 K HA 0.013 4.333 4.320 0.000 0.000 0.198 43 K C 0.371 177.052 176.600 0.135 0.000 1.045 43 K CA 1.005 57.350 56.287 0.096 0.000 0.988 43 K CB 0.005 32.540 32.500 0.059 0.000 0.783 43 K HN 0.585 nan 8.250 nan 0.000 0.484 44 N N 0.291 119.086 118.700 0.158 0.000 2.595 44 N HA 0.088 4.828 4.740 0.000 0.000 0.291 44 N C -0.867 174.806 175.510 0.272 0.000 1.706 44 N CA -0.288 52.876 53.050 0.189 0.000 0.867 44 N CB -0.434 38.098 38.487 0.075 0.000 1.414 44 N HN 0.239 nan 8.380 nan 0.000 0.492 45 C N -2.404 117.136 119.300 0.401 0.000 3.045 45 C HA 0.680 5.140 4.460 0.000 0.000 0.338 45 C C -1.579 173.551 174.990 0.235 0.000 1.267 45 C CA -0.739 58.532 59.018 0.422 0.000 1.177 45 C CB 0.961 28.835 27.740 0.223 0.000 1.380 45 C HN 0.000 nan 8.230 nan 0.000 0.469 46 V N 1.158 121.170 119.914 0.162 0.000 2.656 46 V HA 0.823 4.943 4.120 0.000 0.000 0.307 46 V C -0.388 175.739 176.094 0.056 0.000 1.051 46 V CA -0.487 61.841 62.300 0.047 0.000 0.893 46 V CB 1.656 33.440 31.823 -0.065 0.000 0.999 46 V HN 0.959 nan 8.190 nan 0.000 0.426 47 V N 5.129 125.065 119.914 0.036 0.000 2.540 47 V HA 0.521 4.641 4.120 0.000 0.000 0.302 47 V C -0.460 175.629 176.094 -0.009 0.000 1.035 47 V CA -0.521 61.788 62.300 0.015 0.000 0.873 47 V CB 1.873 33.700 31.823 0.007 0.000 0.992 47 V HN 0.658 nan 8.190 nan 0.000 0.428 48 L N 4.421 125.631 121.223 -0.020 0.000 2.294 48 L HA 0.747 5.087 4.340 0.000 0.000 0.283 48 L C 0.585 177.423 176.870 -0.053 0.000 1.015 48 L CA -0.226 54.593 54.840 -0.036 0.000 0.831 48 L CB 1.604 43.645 42.059 -0.029 0.000 1.217 48 L HN 0.800 nan 8.230 nan 0.000 0.420 49 G N 2.303 111.064 108.800 -0.065 0.000 2.416 49 G HA2 0.622 4.582 3.960 0.000 0.000 0.329 49 G HA3 0.622 4.582 3.960 0.000 0.000 0.329 49 G C -0.977 173.868 174.900 -0.092 0.000 1.173 49 G CA -0.236 44.818 45.100 -0.078 0.000 0.929 49 G HN 0.619 nan 8.290 nan 0.000 0.475 50 C N 0.668 119.910 119.300 -0.096 0.000 2.994 50 C HA 0.739 5.199 4.460 0.000 0.000 0.304 50 C C -0.076 174.853 174.990 -0.102 0.000 1.273 50 C CA -0.950 57.998 59.018 -0.117 0.000 1.537 50 C CB 1.737 29.396 27.740 -0.135 0.000 2.001 50 C HN 0.946 nan 8.230 nan 0.000 0.471 51 E N 0.939 121.074 120.200 -0.108 0.000 2.202 51 E HA 0.685 5.035 4.350 0.000 0.000 0.272 51 E C -0.980 175.571 176.600 -0.083 0.000 0.951 51 E CA -0.657 55.690 56.400 -0.088 0.000 0.813 51 E CB 1.116 30.765 29.700 -0.084 0.000 1.151 51 E HN 0.535 nan 8.360 nan 0.000 0.398 52 R N 1.998 122.461 120.500 -0.063 0.000 2.407 52 R HA 0.370 4.710 4.340 0.000 0.000 0.303 52 R C 0.262 176.536 176.300 -0.044 0.000 0.981 52 R CA -0.850 55.219 56.100 -0.052 0.000 0.905 52 R CB 1.651 31.928 30.300 -0.039 0.000 1.099 52 R HN 0.473 nan 8.270 nan 0.000 0.459 53 R N 0.355 120.831 120.500 -0.039 0.000 2.747 53 R HA 0.147 4.488 4.340 0.000 0.000 0.278 53 R C -0.063 176.223 176.300 -0.024 0.000 1.153 53 R CA 0.253 56.334 56.100 -0.031 0.000 1.206 53 R CB 0.594 30.878 30.300 -0.026 0.000 1.161 53 R HN 0.546 nan 8.270 nan 0.000 0.589 54 S N -1.129 114.559 115.700 -0.020 0.000 3.088 54 S HA 0.047 4.517 4.470 0.000 0.000 0.249 54 S C 0.467 175.060 174.600 -0.013 0.000 0.877 54 S CA -0.345 57.846 58.200 -0.016 0.000 1.184 54 S CB 0.842 64.032 63.200 -0.016 0.000 1.170 54 S HN 0.662 nan 8.310 nan 0.000 0.603 55 T N 2.264 116.811 114.554 -0.012 0.000 2.881 55 T HA 0.078 4.429 4.350 0.000 0.000 0.270 55 T C 0.167 174.863 174.700 -0.008 0.000 1.068 55 T CA 1.078 63.172 62.100 -0.010 0.000 1.131 55 T CB -0.018 68.844 68.868 -0.009 0.000 0.871 55 T HN 0.154 nan 8.240 nan 0.000 0.479 56 L N 0.899 122.118 121.223 -0.007 0.000 2.543 56 L HA 0.538 4.879 4.340 0.000 0.000 0.265 56 L C -0.710 176.156 176.870 -0.005 0.000 0.945 56 L CA -0.856 53.981 54.840 -0.005 0.000 0.869 56 L CB 2.081 44.138 42.059 -0.003 0.000 1.294 56 L HN -0.158 nan 8.230 nan 0.000 0.405 57 K N 4.085 124.482 120.400 -0.005 0.000 2.541 57 K HA 0.646 4.966 4.320 0.000 0.000 0.250 57 K C -0.804 175.795 176.600 -0.003 0.000 0.950 57 K CA -0.399 55.886 56.287 -0.005 0.000 0.805 57 K CB 1.863 34.359 32.500 -0.006 0.000 1.166 57 K HN 0.488 nan 8.250 nan 0.000 0.430 58 L N 2.945 124.166 121.223 -0.002 0.000 3.859 58 L HA 0.035 4.375 4.340 0.000 0.000 0.524 58 L C -0.806 176.064 176.870 -0.000 0.000 0.786 58 L CA 0.400 55.239 54.840 -0.001 0.000 1.941 58 L CB -0.553 41.506 42.059 -0.001 0.000 1.526 58 L HN 0.666 nan 8.230 nan 0.000 0.444 59 Q N 0.057 119.857 119.800 -0.000 0.000 2.471 59 Q HA 0.298 4.639 4.340 0.000 0.000 0.223 59 Q C -0.395 175.606 176.000 0.002 0.000 1.045 59 Q CA -0.029 55.775 55.803 0.001 0.000 0.956 59 Q CB 0.797 29.536 28.738 0.001 0.000 1.249 59 Q HN 0.173 nan 8.270 nan 0.000 0.549 60 D N 0.770 121.172 120.400 0.003 0.000 2.454 60 D HA 0.062 4.703 4.640 0.000 0.000 0.225 60 D C -0.286 176.017 176.300 0.005 0.000 1.081 60 D CA -0.409 53.594 54.000 0.004 0.000 0.864 60 D CB 0.748 41.551 40.800 0.005 0.000 1.040 60 D HN 0.506 nan 8.370 nan 0.000 0.517 61 T N 2.424 116.980 114.554 0.004 0.000 4.036 61 T HA -0.028 4.322 4.350 0.000 0.000 0.251 61 T C 2.143 176.847 174.700 0.006 0.000 0.981 61 T CA -0.082 62.020 62.100 0.004 0.000 0.945 61 T CB -1.370 67.499 68.868 0.002 0.000 1.186 61 T HN 0.647 nan 8.240 nan 0.000 0.658 62 I N -1.517 119.059 120.570 0.009 0.000 2.489 62 I HA -0.287 3.883 4.170 0.000 0.000 0.259 62 I C 0.710 176.835 176.117 0.013 0.000 0.985 62 I CA 1.181 62.488 61.300 0.011 0.000 1.381 62 I CB -2.234 35.772 38.000 0.009 0.000 1.045 62 I HN 0.180 nan 8.210 nan 0.000 0.457 63 T N 5.283 119.845 114.554 0.013 0.000 2.871 63 T HA 0.153 4.504 4.350 0.000 0.000 0.296 63 T C -1.816 172.897 174.700 0.022 0.000 0.998 63 T CA -0.514 61.595 62.100 0.016 0.000 1.162 63 T CB 0.104 68.980 68.868 0.013 0.000 0.947 63 T HN 0.397 nan 8.240 nan 0.000 0.536 64 P HA 0.052 nan 4.420 nan 0.000 0.261 64 P C -0.003 177.326 177.300 0.047 0.000 1.183 64 P CA -0.186 62.938 63.100 0.041 0.000 0.761 64 P CB 0.372 32.102 31.700 0.050 0.000 0.785 65 S N 2.410 118.136 115.700 0.043 0.000 2.645 65 S HA 0.269 4.739 4.470 0.000 0.000 0.266 65 S C 1.174 175.811 174.600 0.061 0.000 1.258 65 S CA -0.392 57.829 58.200 0.035 0.000 0.990 65 S CB 1.485 64.698 63.200 0.022 0.000 0.967 65 S HN 0.223 nan 8.310 nan 0.000 0.556 66 K N 0.187 120.600 120.400 0.021 0.000 2.067 66 K HA 0.250 4.570 4.320 0.000 0.000 0.203 66 K C 0.062 176.696 176.600 0.056 0.000 1.048 66 K CA 0.576 56.867 56.287 0.007 0.000 0.954 66 K CB -0.507 31.907 32.500 -0.143 0.000 0.737 66 K HN 0.554 nan 8.250 nan 0.000 0.444 67 V N 2.087 122.013 119.914 0.019 0.000 2.439 67 V HA 0.132 4.252 4.120 0.000 0.000 0.271 67 V C -0.326 175.797 176.094 0.048 0.000 1.040 67 V CA -0.161 62.157 62.300 0.030 0.000 1.002 67 V CB 0.903 32.729 31.823 0.004 0.000 1.000 67 V HN 0.150 nan 8.190 nan 0.000 0.477 68 S N 4.946 120.683 115.700 0.063 0.000 2.501 68 S HA 0.508 4.978 4.470 0.000 0.000 0.301 68 S C -0.297 174.317 174.600 0.024 0.000 1.096 68 S CA -0.995 57.233 58.200 0.046 0.000 1.063 68 S CB 1.506 64.737 63.200 0.052 0.000 1.042 68 S HN 0.654 nan 8.310 nan 0.000 0.494 69 K N 2.171 122.582 120.400 0.017 0.000 2.258 69 K HA 0.330 4.650 4.320 0.000 0.000 0.284 69 K C 0.326 176.925 176.600 -0.002 0.000 1.051 69 K CA -0.513 55.778 56.287 0.008 0.000 0.923 69 K CB 0.615 33.126 32.500 0.018 0.000 1.046 69 K HN 0.420 nan 8.250 nan 0.000 0.474 70 I N 0.854 121.410 120.570 -0.024 0.000 2.731 70 I HA 0.026 4.197 4.170 0.000 0.000 0.260 70 I C 0.652 176.757 176.117 -0.019 0.000 1.138 70 I CA 1.054 62.337 61.300 -0.029 0.000 1.461 70 I CB -0.418 37.551 38.000 -0.052 0.000 1.128 70 I HN 0.666 nan 8.210 nan 0.000 0.438 71 D N -1.173 119.210 120.400 -0.029 0.000 2.677 71 D HA 0.161 4.801 4.640 0.000 0.000 0.298 71 D C 0.857 177.211 176.300 0.089 0.000 1.250 71 D CA 0.226 54.255 54.000 0.048 0.000 0.888 71 D CB 1.441 42.312 40.800 0.119 0.000 1.397 71 D HN -0.090 nan 8.370 nan 0.000 0.461 72 S N -0.415 115.396 115.700 0.185 0.000 2.469 72 S HA -0.183 4.287 4.470 0.000 0.000 0.238 72 S C 1.295 176.027 174.600 0.220 0.000 0.998 72 S CA 1.399 59.697 58.200 0.163 0.000 0.957 72 S CB -0.534 62.741 63.200 0.125 0.000 0.764 72 S HN 0.625 nan 8.310 nan 0.000 0.514 73 H N -0.613 118.488 119.070 0.053 0.000 2.893 73 H HA 0.549 5.105 4.556 0.000 0.000 0.270 73 H C -0.267 175.116 175.328 0.092 0.000 1.095 73 H CA -0.371 55.731 56.048 0.091 0.000 1.186 73 H CB -0.316 29.504 29.762 0.097 0.000 1.562 73 H HN 0.306 nan 8.280 nan 0.000 0.536 74 V N 2.179 121.902 119.914 -0.317 0.000 2.709 74 V HA 0.483 4.603 4.120 0.000 0.000 0.308 74 V C 0.040 176.067 176.094 -0.112 0.000 1.062 74 V CA -0.918 61.223 62.300 -0.265 0.000 0.901 74 V CB 2.107 33.678 31.823 -0.421 0.000 1.003 74 V HN 0.256 nan 8.190 nan 0.000 0.425 75 V N 2.463 122.342 119.914 -0.058 0.000 3.046 75 V HA 0.862 4.982 4.120 0.000 0.000 0.316 75 V C -0.924 175.163 176.094 -0.012 0.000 1.104 75 V CA -0.999 61.288 62.300 -0.021 0.000 1.006 75 V CB 2.183 34.007 31.823 0.002 0.000 1.058 75 V HN 0.831 nan 8.190 nan 0.000 0.440 76 L N 2.556 123.786 121.223 0.011 0.000 2.436 76 L HA 0.849 5.190 4.340 0.000 0.000 0.268 76 L C -0.158 176.761 176.870 0.081 0.000 0.974 76 L CA 0.020 54.879 54.840 0.031 0.000 0.826 76 L CB 2.135 44.203 42.059 0.016 0.000 1.291 76 L HN 1.164 nan 8.230 nan 0.000 0.406 77 S N 2.923 118.672 115.700 0.080 0.000 2.715 77 S HA 0.908 5.378 4.470 0.000 0.000 0.307 77 S C -0.701 173.991 174.600 0.153 0.000 1.119 77 S CA -0.574 57.676 58.200 0.083 0.000 0.937 77 S CB 2.094 65.272 63.200 -0.038 0.000 1.150 77 S HN 0.737 nan 8.310 nan 0.000 0.521 78 F N -2.247 117.674 119.950 -0.047 0.000 2.817 78 F HA 0.829 5.356 4.527 0.000 0.000 0.317 78 F C -1.414 174.360 175.800 -0.043 0.000 1.168 78 F CA -0.845 57.125 58.000 -0.050 0.000 0.911 78 F CB 1.044 40.016 39.000 -0.047 0.000 1.337 78 F HN 0.584 nan 8.300 nan 0.000 0.464 79 S N 0.388 116.051 115.700 -0.062 0.000 2.547 79 S HA 0.908 5.378 4.470 0.000 0.000 0.281 79 S C -0.148 174.555 174.600 0.171 0.000 1.118 79 S CA -0.133 58.004 58.200 -0.106 0.000 0.947 79 S CB 1.305 64.446 63.200 -0.099 0.000 1.053 79 S HN 1.803 nan 8.310 nan 0.000 0.482 80 G N 1.540 110.444 108.800 0.173 0.000 2.250 80 G HA2 0.012 3.973 3.960 0.000 0.000 0.252 80 G HA3 0.012 3.973 3.960 0.000 0.000 0.252 80 G C -1.661 173.385 174.900 0.243 0.000 1.325 80 G CA -1.133 44.083 45.100 0.192 0.000 1.091 80 G HN 0.694 nan 8.290 nan 0.000 0.476 81 L N 1.837 123.163 121.223 0.171 0.000 2.477 81 L HA 0.188 4.528 4.340 0.000 0.000 0.272 81 L C 1.706 178.642 176.870 0.111 0.000 1.157 81 L CA -0.080 54.833 54.840 0.121 0.000 0.889 81 L CB 0.263 42.358 42.059 0.060 0.000 1.158 81 L HN 0.666 nan 8.230 nan 0.000 0.473 82 N N 2.593 121.382 118.700 0.148 0.000 2.084 82 N HA -0.199 4.541 4.740 0.000 0.000 0.190 82 N C 1.899 177.377 175.510 -0.054 0.000 1.030 82 N CA 1.230 54.340 53.050 0.100 0.000 0.849 82 N CB 0.051 38.630 38.487 0.154 0.000 1.012 82 N HN 0.841 nan 8.380 nan 0.000 0.423 83 A N 1.674 124.487 122.820 -0.013 0.000 1.892 83 A HA -0.229 4.091 4.320 0.000 0.000 0.218 83 A C 1.699 179.255 177.584 -0.047 0.000 1.188 83 A CA 1.939 53.960 52.037 -0.027 0.000 0.631 83 A CB -0.548 18.445 19.000 -0.011 0.000 0.822 83 A HN 0.183 nan 8.150 nan 0.000 0.447 84 D N -0.109 120.271 120.400 -0.034 0.000 2.117 84 D HA -0.138 4.502 4.640 0.000 0.000 0.197 84 D C 2.499 178.778 176.300 -0.035 0.000 0.987 84 D CA 1.867 55.887 54.000 0.033 0.000 0.829 84 D CB -0.484 40.373 40.800 0.095 0.000 0.961 84 D HN 0.595 nan 8.370 nan 0.000 0.460 85 S N 0.695 116.217 115.700 -0.296 0.000 2.374 85 S HA -0.219 4.252 4.470 0.000 0.000 0.227 85 S C 1.943 176.312 174.600 -0.384 0.000 1.037 85 S CA 0.821 58.660 58.200 -0.601 0.000 1.024 85 S CB -0.344 61.864 63.200 -1.655 0.000 0.861 85 S HN 0.178 nan 8.310 nan 0.000 0.456 86 R N 0.448 120.793 120.500 -0.257 0.000 2.103 86 R HA -0.041 4.299 4.340 0.000 0.000 0.242 86 R C 2.207 178.456 176.300 -0.085 0.000 1.142 86 R CA 1.639 57.656 56.100 -0.138 0.000 0.960 86 R CB -0.632 29.623 30.300 -0.075 0.000 0.858 86 R HN 0.441 nan 8.270 nan 0.000 0.439 87 I N 0.976 121.522 120.570 -0.040 0.000 2.286 87 I HA -0.230 3.940 4.170 0.000 0.000 0.248 87 I C 2.339 178.415 176.117 -0.069 0.000 1.115 87 I CA 1.301 62.612 61.300 0.019 0.000 1.392 87 I CB -0.996 37.107 38.000 0.172 0.000 1.065 87 I HN 0.180 nan 8.210 nan 0.000 0.418 88 L N -0.165 120.934 121.223 -0.205 0.000 2.044 88 L HA -0.178 4.162 4.340 0.000 0.000 0.205 88 L C 2.562 179.334 176.870 -0.164 0.000 1.075 88 L CA 0.945 55.596 54.840 -0.315 0.000 0.747 88 L CB -0.437 41.340 42.059 -0.470 0.000 0.903 88 L HN 0.082 nan 8.230 nan 0.000 0.435 89 I N 0.290 120.773 120.570 -0.144 0.000 2.163 89 I HA -0.308 3.862 4.170 0.000 0.000 0.243 89 I C 2.590 178.686 176.117 -0.034 0.000 1.085 89 I CA 1.464 62.715 61.300 -0.081 0.000 1.347 89 I CB -0.410 37.545 38.000 -0.075 0.000 1.044 89 I HN 0.242 nan 8.210 nan 0.000 0.408 90 E N 1.107 121.291 120.200 -0.027 0.000 2.038 90 E HA -0.228 4.122 4.350 0.000 0.000 0.195 90 E C 2.128 178.747 176.600 0.032 0.000 1.000 90 E CA 1.711 58.113 56.400 0.004 0.000 0.803 90 E CB -0.151 29.555 29.700 0.010 0.000 0.750 90 E HN 0.342 nan 8.360 nan 0.000 0.448 91 K N -0.117 120.314 120.400 0.052 0.000 2.063 91 K HA -0.137 4.183 4.320 0.000 0.000 0.208 91 K C 2.183 178.904 176.600 0.202 0.000 1.048 91 K CA 1.201 57.574 56.287 0.145 0.000 0.928 91 K CB -0.263 32.330 32.500 0.155 0.000 0.713 91 K HN 0.222 nan 8.250 nan 0.000 0.442 92 A N 1.608 124.519 122.820 0.152 0.000 1.898 92 A HA -0.154 4.166 4.320 0.000 0.000 0.216 92 A C 2.100 179.688 177.584 0.008 0.000 1.181 92 A CA 1.216 53.322 52.037 0.115 0.000 0.620 92 A CB -0.359 18.678 19.000 0.062 0.000 0.819 92 A HN 0.203 nan 8.150 nan 0.000 0.442 93 R N -0.792 119.712 120.500 0.007 0.000 2.081 93 R HA -0.072 4.268 4.340 0.000 0.000 0.235 93 R C 2.024 178.318 176.300 -0.009 0.000 1.131 93 R CA 1.406 57.504 56.100 -0.002 0.000 0.960 93 R CB -0.507 29.795 30.300 0.003 0.000 0.856 93 R HN 0.376 nan 8.270 nan 0.000 0.436 94 V N 0.956 120.867 119.914 -0.005 0.000 2.307 94 V HA -0.220 3.900 4.120 0.000 0.000 0.245 94 V C 2.218 178.280 176.094 -0.055 0.000 1.045 94 V CA 2.007 64.300 62.300 -0.012 0.000 1.024 94 V CB -0.370 31.460 31.823 0.011 0.000 0.651 94 V HN 0.288 nan 8.190 nan 0.000 0.449 95 E N 0.765 120.883 120.200 -0.137 0.000 2.204 95 E HA -0.151 4.199 4.350 0.000 0.000 0.195 95 E C 2.000 178.533 176.600 -0.112 0.000 0.990 95 E CA 1.503 57.743 56.400 -0.266 0.000 0.821 95 E CB -0.360 28.837 29.700 -0.839 0.000 0.750 95 E HN 0.532 nan 8.360 nan 0.000 0.477 96 A N 0.268 123.049 122.820 -0.066 0.000 1.898 96 A HA -0.155 4.165 4.320 0.000 0.000 0.216 96 A C 2.102 179.697 177.584 0.018 0.000 1.181 96 A CA 1.367 53.395 52.037 -0.016 0.000 0.620 96 A CB -0.403 18.595 19.000 -0.003 0.000 0.819 96 A HN 0.210 nan 8.150 nan 0.000 0.442 97 Q N -0.338 119.466 119.800 0.007 0.000 2.083 97 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 97 Q C 2.452 178.457 176.000 0.009 0.000 0.969 97 Q CA 1.602 57.413 55.803 0.012 0.000 0.838 97 Q CB -0.873 27.868 28.738 0.006 0.000 0.900 97 Q HN 0.632 nan 8.270 nan 0.000 0.436 98 S N 0.237 115.935 115.700 -0.003 0.000 2.370 98 S HA -0.214 4.256 4.470 0.000 0.000 0.226 98 S C 1.926 176.517 174.600 -0.015 0.000 1.033 98 S CA 1.309 59.500 58.200 -0.014 0.000 1.011 98 S CB -0.283 62.901 63.200 -0.027 0.000 0.852 98 S HN 0.474 nan 8.310 nan 0.000 0.457 99 H N 1.207 120.214 119.070 -0.104 0.000 2.353 99 H HA 0.023 4.579 4.556 0.000 0.000 0.300 99 H C 2.273 177.527 175.328 -0.123 0.000 1.090 99 H CA 1.825 57.781 56.048 -0.153 0.000 1.327 99 H CB -0.129 29.482 29.762 -0.252 0.000 1.383 99 H HN 0.424 nan 8.280 nan 0.000 0.508 100 R N -0.304 120.255 120.500 0.097 0.000 2.092 100 R HA -0.099 4.242 4.340 0.000 0.000 0.231 100 R C 2.480 178.769 176.300 -0.018 0.000 1.119 100 R CA 1.060 57.190 56.100 0.049 0.000 0.970 100 R CB -0.204 30.117 30.300 0.035 0.000 0.864 100 R HN 0.183 nan 8.270 nan 0.000 0.440 101 L N 0.691 121.897 121.223 -0.027 0.000 2.141 101 L HA -0.101 4.239 4.340 0.000 0.000 0.209 101 L C 2.050 178.883 176.870 -0.063 0.000 1.094 101 L CA 2.091 56.908 54.840 -0.038 0.000 0.763 101 L CB -0.350 41.693 42.059 -0.027 0.000 0.908 101 L HN 0.290 nan 8.230 nan 0.000 0.437 102 T N -5.141 109.350 114.554 -0.105 0.000 3.034 102 T HA 0.094 4.444 4.350 0.000 0.000 0.248 102 T C 1.537 176.139 174.700 -0.164 0.000 1.040 102 T CA 0.119 62.145 62.100 -0.124 0.000 1.107 102 T CB -0.158 68.633 68.868 -0.129 0.000 0.932 102 T HN 0.108 nan 8.240 nan 0.000 0.474 103 L N 0.856 121.925 121.223 -0.257 0.000 2.554 103 L HA 0.386 4.726 4.340 0.000 0.000 0.225 103 L C 0.748 177.541 176.870 -0.129 0.000 1.104 103 L CA 0.864 55.550 54.840 -0.256 0.000 0.866 103 L CB -1.279 40.473 42.059 -0.511 0.000 1.047 103 L HN 0.488 nan 8.230 nan 0.000 0.468 104 E N 1.195 121.340 120.200 -0.092 0.000 2.320 104 E HA -0.230 4.120 4.350 0.000 0.000 0.234 104 E C -0.452 176.134 176.600 -0.024 0.000 1.183 104 E CA 0.536 56.908 56.400 -0.046 0.000 0.713 104 E CB -0.743 28.932 29.700 -0.042 0.000 1.226 104 E HN 0.333 nan 8.360 nan 0.000 0.382 105 D N -0.856 119.549 120.400 0.007 0.000 2.746 105 D HA 0.146 4.786 4.640 0.000 0.000 0.211 105 D C -2.736 173.612 176.300 0.081 0.000 1.242 105 D CA -1.218 52.798 54.000 0.027 0.000 0.790 105 D CB 1.401 42.220 40.800 0.031 0.000 1.744 105 D HN -0.223 nan 8.370 nan 0.000 0.520 106 P HA 0.086 nan 4.420 nan 0.000 0.269 106 P C 0.277 177.485 177.300 -0.154 0.000 1.217 106 P CA -0.478 62.580 63.100 -0.070 0.000 0.783 106 P CB 0.412 31.956 31.700 -0.260 0.000 0.898 107 V N -0.858 118.906 119.914 -0.250 0.000 3.096 107 V HA 0.283 4.403 4.120 0.000 0.000 0.306 107 V C 0.766 176.842 176.094 -0.031 0.000 1.088 107 V CA -0.170 61.840 62.300 -0.482 0.000 1.129 107 V CB -0.475 31.115 31.823 -0.388 0.000 1.014 107 V HN 0.771 nan 8.190 nan 0.000 0.486 108 T N 0.535 115.051 114.554 -0.063 0.000 2.816 108 T HA 0.417 4.767 4.350 0.000 0.000 0.282 108 T C 0.999 175.733 174.700 0.057 0.000 0.993 108 T CA -0.062 62.077 62.100 0.066 0.000 0.994 108 T CB 1.373 70.285 68.868 0.074 0.000 1.025 108 T HN 0.560 nan 8.240 nan 0.000 0.529 109 V N 0.654 120.603 119.914 0.058 0.000 2.548 109 V HA -0.066 4.054 4.120 0.000 0.000 0.249 109 V C 2.853 178.860 176.094 -0.145 0.000 1.055 109 V CA 1.700 64.000 62.300 0.001 0.000 1.065 109 V CB -0.937 30.942 31.823 0.093 0.000 0.681 109 V HN 0.977 nan 8.190 nan 0.000 0.462 110 E N -0.094 119.996 120.200 -0.184 0.000 2.072 110 E HA -0.231 4.119 4.350 0.000 0.000 0.190 110 E C 2.150 178.588 176.600 -0.269 0.000 0.982 110 E CA 1.400 57.516 56.400 -0.474 0.000 0.803 110 E CB -0.181 29.393 29.700 -0.210 0.000 0.755 110 E HN 0.693 nan 8.360 nan 0.000 0.453 111 Y N 1.343 121.533 120.300 -0.184 0.000 2.097 111 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 111 Y C 2.352 178.159 175.900 -0.155 0.000 1.152 111 Y CA 1.667 59.685 58.100 -0.136 0.000 1.136 111 Y CB -0.458 37.934 38.460 -0.114 0.000 0.975 111 Y HN 0.047 nan 8.280 nan 0.000 0.498 112 L N -0.073 121.185 121.223 0.059 0.000 2.081 112 L HA -0.237 4.103 4.340 0.000 0.000 0.212 112 L C 1.934 178.715 176.870 -0.149 0.000 1.080 112 L CA 2.635 57.472 54.840 -0.004 0.000 0.754 112 L CB -1.234 40.815 42.059 -0.017 0.000 0.893 112 L HN 0.406 nan 8.230 nan 0.000 0.433 113 T N -0.729 113.653 114.554 -0.286 0.000 2.812 113 T HA -0.188 4.162 4.350 0.000 0.000 0.264 113 T C 1.893 176.201 174.700 -0.653 0.000 1.042 113 T CA 1.391 63.252 62.100 -0.400 0.000 1.140 113 T CB -0.148 68.436 68.868 -0.473 0.000 0.870 113 T HN 0.334 nan 8.240 nan 0.000 0.445 114 R N -0.243 119.791 120.500 -0.777 0.000 2.105 114 R HA -0.159 4.181 4.340 0.000 0.000 0.239 114 R C 2.243 178.222 176.300 -0.534 0.000 1.135 114 R CA 1.343 56.926 56.100 -0.861 0.000 0.967 114 R CB -0.484 29.489 30.300 -0.545 0.000 0.861 114 R HN 0.463 nan 8.270 nan 0.000 0.442 115 Y N 0.539 120.506 120.300 -0.555 0.000 2.089 115 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 115 Y C 2.023 177.742 175.900 -0.302 0.000 1.139 115 Y CA 1.854 59.713 58.100 -0.400 0.000 1.123 115 Y CB -0.613 37.642 38.460 -0.342 0.000 0.980 115 Y HN -0.128 nan 8.280 nan 0.000 0.493 116 V N 0.895 120.585 119.914 -0.373 0.000 2.282 116 V HA -0.402 3.718 4.120 0.000 0.000 0.249 116 V C 2.723 178.552 176.094 -0.443 0.000 1.057 116 V CA 2.174 64.215 62.300 -0.431 0.000 1.032 116 V CB -1.815 29.848 31.823 -0.265 0.000 0.645 116 V HN 0.595 nan 8.190 nan 0.000 0.447 117 A N 0.392 122.979 122.820 -0.388 0.000 1.940 117 A HA -0.129 4.191 4.320 0.000 0.000 0.219 117 A C 2.415 179.862 177.584 -0.227 0.000 1.176 117 A CA 2.071 53.945 52.037 -0.273 0.000 0.631 117 A CB -1.223 17.602 19.000 -0.292 0.000 0.814 117 A HN 0.566 nan 8.150 nan 0.000 0.446 118 G N -0.630 107.991 108.800 -0.298 0.000 2.418 118 G HA2 -0.099 3.862 3.960 0.000 0.000 0.217 118 G HA3 -0.099 3.862 3.960 0.000 0.000 0.217 118 G C 1.494 176.274 174.900 -0.199 0.000 1.158 118 G CA 1.197 46.168 45.100 -0.215 0.000 0.771 118 G HN 0.330 nan 8.290 nan 0.000 0.545 119 V N 0.480 120.179 119.914 -0.359 0.000 2.343 119 V HA -0.248 3.872 4.120 0.000 0.000 0.247 119 V C 2.877 178.921 176.094 -0.083 0.000 1.051 119 V CA 2.170 64.320 62.300 -0.250 0.000 1.036 119 V CB -0.581 30.950 31.823 -0.488 0.000 0.654 119 V HN 0.421 nan 8.190 nan 0.000 0.451 120 Q N -0.709 118.961 119.800 -0.217 0.000 2.046 120 Q HA -0.234 4.106 4.340 0.000 0.000 0.200 120 Q C 2.472 178.535 176.000 0.105 0.000 0.975 120 Q CA 1.506 57.269 55.803 -0.066 0.000 0.836 120 Q CB -0.284 28.366 28.738 -0.146 0.000 0.896 120 Q HN 0.548 nan 8.270 nan 0.000 0.428 121 Q N 1.302 121.125 119.800 0.038 0.000 2.084 121 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 121 Q C 1.994 178.049 176.000 0.091 0.000 0.978 121 Q CA 1.454 57.291 55.803 0.057 0.000 0.844 121 Q CB -0.155 28.600 28.738 0.028 0.000 0.898 121 Q HN 0.260 nan 8.270 nan 0.000 0.426 122 R N -0.752 119.815 120.500 0.113 0.000 2.091 122 R HA -0.180 4.160 4.340 0.000 0.000 0.238 122 R C 1.709 178.090 176.300 0.136 0.000 1.136 122 R CA 1.532 57.698 56.100 0.110 0.000 0.959 122 R CB -0.269 30.103 30.300 0.120 0.000 0.856 122 R HN 0.281 nan 8.270 nan 0.000 0.437 123 Y N 0.092 120.430 120.300 0.065 0.000 2.632 123 Y HA -0.081 4.469 4.550 0.000 0.000 0.301 123 Y C 2.149 178.050 175.900 0.001 0.000 1.172 123 Y CA 1.393 59.521 58.100 0.047 0.000 1.328 123 Y CB 0.020 38.545 38.460 0.108 0.000 1.016 123 Y HN 0.250 nan 8.280 nan 0.000 0.529 124 T N -2.972 111.652 114.554 0.117 0.000 3.022 124 T HA -0.001 4.349 4.350 0.000 0.000 0.250 124 T C 0.847 175.520 174.700 -0.045 0.000 1.060 124 T CA 0.180 62.295 62.100 0.024 0.000 1.013 124 T CB -0.037 68.836 68.868 0.008 0.000 0.982 124 T HN 0.465 nan 8.240 nan 0.000 0.508 125 Q N 0.507 120.285 119.800 -0.036 0.000 2.409 125 Q HA 0.534 4.874 4.340 0.000 0.000 0.345 125 Q C -1.220 174.739 176.000 -0.068 0.000 0.847 125 Q CA -0.606 55.159 55.803 -0.063 0.000 1.092 125 Q CB 0.724 29.432 28.738 -0.050 0.000 1.377 125 Q HN 0.146 nan 8.270 nan 0.000 0.399 126 S N 0.084 115.728 115.700 -0.093 0.000 2.557 126 S HA 0.718 5.189 4.470 0.000 0.000 0.291 126 S C 0.019 174.541 174.600 -0.131 0.000 1.116 126 S CA -0.494 57.632 58.200 -0.124 0.000 0.992 126 S CB 1.716 64.801 63.200 -0.192 0.000 1.028 126 S HN 0.560 nan 8.310 nan 0.000 0.484 127 G N 0.497 109.222 108.800 -0.126 0.000 2.554 127 G HA2 0.429 4.389 3.960 0.000 0.000 0.238 127 G HA3 0.429 4.389 3.960 0.000 0.000 0.238 127 G C 1.137 175.951 174.900 -0.143 0.000 1.259 127 G CA 0.270 45.282 45.100 -0.146 0.000 0.843 127 G HN 1.582 nan 8.290 nan 0.000 0.582 128 G N -1.354 107.348 108.800 -0.163 0.000 2.168 128 G HA2 0.022 3.982 3.960 0.000 0.000 0.263 128 G HA3 0.022 3.982 3.960 0.000 0.000 0.263 128 G C 0.372 175.336 174.900 0.107 0.000 0.977 128 G CA 1.154 46.264 45.100 0.015 0.000 0.659 128 G HN 2.184 nan 8.290 nan 0.000 0.533 129 V N -2.677 117.232 119.914 -0.009 0.000 2.925 129 V HA 0.945 5.066 4.120 0.000 0.000 0.311 129 V C -0.050 176.040 176.094 -0.006 0.000 1.104 129 V CA -0.795 61.486 62.300 -0.032 0.000 0.954 129 V CB 1.739 33.445 31.823 -0.196 0.000 1.022 129 V HN 0.907 nan 8.190 nan 0.000 0.427 130 R N 2.568 123.074 120.500 0.010 0.000 2.643 130 R HA 0.817 5.158 4.340 0.000 0.000 0.272 130 R C -2.799 173.506 176.300 0.008 0.000 0.995 130 R CA -1.804 54.301 56.100 0.009 0.000 1.032 130 R CB 0.985 31.287 30.300 0.003 0.000 1.126 130 R HN 0.497 nan 8.270 nan 0.000 0.505 131 P HA 0.051 nan 4.420 nan 0.000 0.272 131 P C -0.980 176.290 177.300 -0.049 0.000 1.240 131 P CA -0.215 62.918 63.100 0.055 0.000 0.791 131 P CB 0.294 32.038 31.700 0.075 0.000 0.978 132 F N 0.079 120.000 119.950 -0.049 0.000 2.495 132 F HA 0.283 4.810 4.527 0.000 0.000 0.365 132 F C 1.798 177.574 175.800 -0.039 0.000 1.090 132 F CA 0.483 58.424 58.000 -0.098 0.000 1.235 132 F CB -0.044 38.842 39.000 -0.191 0.000 1.119 132 F HN 0.280 nan 8.300 nan 0.000 0.562 133 G N 3.253 112.123 108.800 0.117 0.000 3.574 133 G HA2 0.426 4.386 3.960 0.000 0.000 0.262 133 G HA3 0.426 4.386 3.960 0.000 0.000 0.262 133 G C -0.706 174.266 174.900 0.120 0.000 1.231 133 G CA -0.052 45.108 45.100 0.100 0.000 1.608 133 G HN 0.405 nan 8.290 nan 0.000 0.628 134 V N -0.566 119.428 119.914 0.133 0.000 2.925 134 V HA 0.714 4.835 4.120 0.000 0.000 0.311 134 V C -0.399 175.744 176.094 0.082 0.000 1.104 134 V CA -0.829 61.543 62.300 0.120 0.000 0.954 134 V CB 2.248 34.098 31.823 0.045 0.000 1.022 134 V HN 0.189 nan 8.190 nan 0.000 0.427 135 S N 1.476 117.238 115.700 0.104 0.000 2.538 135 S HA 0.839 5.309 4.470 0.000 0.000 0.288 135 S C -0.422 174.223 174.600 0.076 0.000 1.108 135 S CA -0.257 57.976 58.200 0.055 0.000 0.971 135 S CB 1.719 64.935 63.200 0.027 0.000 1.041 135 S HN 1.124 nan 8.310 nan 0.000 0.483 136 T N 1.763 116.339 114.554 0.037 0.000 2.916 136 T HA 0.757 5.108 4.350 0.000 0.000 0.292 136 T C -1.077 173.634 174.700 0.017 0.000 1.064 136 T CA -0.830 61.300 62.100 0.051 0.000 1.011 136 T CB 0.913 69.798 68.868 0.029 0.000 1.152 136 T HN 0.445 nan 8.240 nan 0.000 0.510 137 L N 1.994 123.227 121.223 0.017 0.000 2.349 137 L HA 0.610 4.951 4.340 0.000 0.000 0.278 137 L C -0.886 176.000 176.870 0.028 0.000 0.996 137 L CA -0.957 53.884 54.840 0.002 0.000 0.825 137 L CB 1.642 43.674 42.059 -0.045 0.000 1.243 137 L HN 0.624 nan 8.230 nan 0.000 0.412 138 I N 2.917 123.524 120.570 0.061 0.000 2.436 138 I HA 0.761 4.931 4.170 0.000 0.000 0.289 138 I C -0.200 175.959 176.117 0.071 0.000 1.010 138 I CA -0.347 60.983 61.300 0.050 0.000 1.098 138 I CB 2.076 40.100 38.000 0.040 0.000 1.266 138 I HN 0.652 nan 8.210 nan 0.000 0.434 139 A N 4.113 126.941 122.820 0.014 0.000 2.556 139 A HA 1.026 5.347 4.320 0.000 0.000 0.294 139 A C -0.385 177.158 177.584 -0.068 0.000 1.091 139 A CA -0.188 51.836 52.037 -0.022 0.000 0.704 139 A CB 2.007 20.980 19.000 -0.044 0.000 1.300 139 A HN 0.962 nan 8.150 nan 0.000 0.406 140 G N -0.895 107.810 108.800 -0.157 0.000 2.344 140 G HA2 0.507 4.468 3.960 0.000 0.000 0.282 140 G HA3 0.507 4.468 3.960 0.000 0.000 0.282 140 G C -1.968 172.730 174.900 -0.337 0.000 1.281 140 G CA -0.606 44.409 45.100 -0.142 0.000 0.877 140 G HN 0.844 nan 8.290 nan 0.000 0.494 141 F N 1.320 121.344 119.950 0.124 0.000 2.507 141 F HA 0.425 4.952 4.527 0.000 0.000 0.328 141 F C -0.271 175.650 175.800 0.202 0.000 1.136 141 F CA -0.677 57.407 58.000 0.140 0.000 0.930 141 F CB 2.107 41.172 39.000 0.109 0.000 1.166 141 F HN 0.208 nan 8.300 nan 0.000 0.436 142 D N 4.263 124.839 120.400 0.294 0.000 2.449 142 D HA 0.042 4.682 4.640 0.000 0.000 0.236 142 D C -2.043 174.359 176.300 0.170 0.000 1.149 142 D CA -1.135 52.999 54.000 0.223 0.000 0.878 142 D CB 0.472 41.365 40.800 0.154 0.000 1.198 142 D HN 0.231 nan 8.370 nan 0.000 0.446 143 P HA -0.056 nan 4.420 nan 0.000 0.191 143 P C -0.595 176.714 177.300 0.015 0.000 1.337 143 P CA 1.000 64.080 63.100 -0.033 0.000 0.945 143 P CB -0.029 31.618 31.700 -0.089 0.000 1.664 144 D N -0.301 120.147 120.400 0.080 0.000 4.741 144 D HA -0.113 4.528 4.640 0.000 0.000 0.303 144 D C -1.167 175.227 176.300 0.157 0.000 1.577 144 D CA -0.241 53.831 54.000 0.119 0.000 1.142 144 D CB -0.644 40.249 40.800 0.155 0.000 1.270 144 D HN 0.227 nan 8.370 nan 0.000 0.658 145 E N -0.401 120.008 120.200 0.348 0.000 6.659 145 E HA -0.164 4.186 4.350 0.000 0.000 0.432 145 E C -2.522 174.234 176.600 0.261 0.000 0.432 145 E CA 0.299 56.871 56.400 0.288 0.000 0.837 145 E CB -0.104 29.691 29.700 0.159 0.000 0.863 145 E HN 0.276 nan 8.360 nan 0.000 0.345 146 P HA 0.119 nan 4.420 nan 0.000 0.271 146 P C -0.962 176.166 177.300 -0.287 0.000 1.216 146 P CA 0.145 62.986 63.100 -0.431 0.000 0.776 146 P CB 0.756 32.369 31.700 -0.145 0.000 0.881 147 K N 2.472 122.643 120.400 -0.382 0.000 2.324 147 K HA 0.595 4.915 4.320 0.000 0.000 0.253 147 K C -0.819 175.701 176.600 -0.132 0.000 0.932 147 K CA -0.956 55.235 56.287 -0.160 0.000 0.799 147 K CB 2.138 34.647 32.500 0.014 0.000 1.154 147 K HN 0.389 nan 8.250 nan 0.000 0.425 148 L N 2.938 124.061 121.223 -0.167 0.000 2.482 148 L HA 0.463 4.803 4.340 0.000 0.000 0.269 148 L C -1.932 174.839 176.870 -0.165 0.000 0.967 148 L CA -0.419 54.366 54.840 -0.091 0.000 0.851 148 L CB 1.100 43.116 42.059 -0.072 0.000 1.242 148 L HN 0.555 nan 8.230 nan 0.000 0.404 149 Y N 2.439 122.795 120.300 0.092 0.000 2.602 149 Y HA 0.724 5.274 4.550 0.000 0.000 0.342 149 Y C -0.373 175.609 175.900 0.137 0.000 1.029 149 Y CA -0.478 57.726 58.100 0.174 0.000 1.080 149 Y CB 2.028 40.580 38.460 0.152 0.000 1.284 149 Y HN 0.583 nan 8.280 nan 0.000 0.485 150 Q N 1.299 121.332 119.800 0.387 0.000 2.315 150 Q HA 0.548 4.888 4.340 0.000 0.000 0.273 150 Q C -1.581 174.557 176.000 0.229 0.000 1.053 150 Q CA -0.713 55.197 55.803 0.178 0.000 0.817 150 Q CB 2.472 31.184 28.738 -0.043 0.000 1.326 150 Q HN 0.867 nan 8.270 nan 0.000 0.423 151 T N -0.017 114.609 114.554 0.120 0.000 2.916 151 T HA 0.763 5.113 4.350 0.000 0.000 0.292 151 T C -0.711 174.022 174.700 0.054 0.000 1.064 151 T CA -0.698 61.467 62.100 0.108 0.000 1.011 151 T CB 1.982 70.860 68.868 0.017 0.000 1.152 151 T HN 0.672 nan 8.240 nan 0.000 0.510 152 E N 0.330 120.563 120.200 0.055 0.000 2.429 152 E HA 0.435 4.785 4.350 0.000 0.000 0.276 152 E C -2.639 173.983 176.600 0.037 0.000 0.953 152 E CA -2.511 53.913 56.400 0.040 0.000 0.787 152 E CB 1.306 31.035 29.700 0.048 0.000 1.307 152 E HN 0.206 nan 8.360 nan 0.000 0.458 153 P HA -0.324 nan 4.420 nan 0.000 0.219 153 P C 1.459 178.798 177.300 0.065 0.000 1.153 153 P CA 2.488 65.631 63.100 0.072 0.000 0.865 153 P CB 0.028 31.775 31.700 0.078 0.000 0.788 154 S N -2.335 113.393 115.700 0.048 0.000 2.447 154 S HA 0.069 4.539 4.470 0.000 0.000 0.233 154 S C 1.744 176.373 174.600 0.048 0.000 1.006 154 S CA 1.057 59.281 58.200 0.039 0.000 0.957 154 S CB -1.197 62.022 63.200 0.032 0.000 0.773 154 S HN 0.331 nan 8.310 nan 0.000 0.507 155 G N 0.513 109.344 108.800 0.051 0.000 2.163 155 G HA2 -0.169 3.791 3.960 0.000 0.000 0.213 155 G HA3 -0.169 3.791 3.960 0.000 0.000 0.213 155 G C -0.027 174.949 174.900 0.126 0.000 0.991 155 G CA -0.036 45.095 45.100 0.051 0.000 0.653 155 G HN 0.549 nan 8.290 nan 0.000 0.518 156 I N 0.989 121.638 120.570 0.130 0.000 2.532 156 I HA 0.621 4.791 4.170 0.000 0.000 0.292 156 I C 0.568 176.839 176.117 0.258 0.000 1.014 156 I CA -1.022 60.375 61.300 0.162 0.000 1.340 156 I CB 0.981 39.032 38.000 0.086 0.000 1.422 156 I HN 0.315 nan 8.210 nan 0.000 0.528 157 Y N 3.237 123.581 120.300 0.074 0.000 2.655 157 Y HA 0.823 5.373 4.550 0.000 0.000 0.336 157 Y C -0.756 175.257 175.900 0.189 0.000 1.154 157 Y CA -1.252 56.926 58.100 0.131 0.000 1.055 157 Y CB 1.213 39.722 38.460 0.082 0.000 1.295 157 Y HN 0.611 nan 8.280 nan 0.000 0.465 158 S N -0.307 115.562 115.700 0.282 0.000 2.656 158 S HA 0.608 5.078 4.470 0.000 0.000 0.265 158 S C -1.381 173.396 174.600 0.296 0.000 1.110 158 S CA -0.623 57.671 58.200 0.156 0.000 0.821 158 S CB 0.573 63.749 63.200 -0.040 0.000 1.099 158 S HN 1.526 nan 8.310 nan 0.000 0.471 159 S N -0.426 115.197 115.700 -0.129 0.000 2.608 159 S HA 0.861 5.331 4.470 0.000 0.000 0.291 159 S C -1.428 172.913 174.600 -0.431 0.000 1.146 159 S CA -0.625 57.304 58.200 -0.451 0.000 1.043 159 S CB 0.252 62.904 63.200 -0.914 0.000 1.037 159 S HN 0.747 nan 8.310 nan 0.000 0.520 160 W N -0.016 121.107 121.300 -0.295 0.000 2.962 160 W HA 0.567 5.227 4.660 0.000 0.000 0.341 160 W C 1.054 177.421 176.519 -0.253 0.000 1.155 160 W CA -0.838 56.373 57.345 -0.225 0.000 1.165 160 W CB 1.567 30.920 29.460 -0.178 0.000 1.435 160 W HN 0.665 nan 8.180 nan 0.000 0.546 161 S N 0.850 116.496 115.700 -0.089 0.000 2.406 161 S HA 0.423 4.893 4.470 0.000 0.000 0.224 161 S C 0.324 174.681 174.600 -0.405 0.000 1.030 161 S CA 0.862 58.899 58.200 -0.273 0.000 0.958 161 S CB 0.060 62.993 63.200 -0.446 0.000 0.811 161 S HN 0.494 nan 8.310 nan 0.000 0.489 162 A N 0.544 123.188 122.820 -0.293 0.000 2.594 162 A HA 0.754 5.075 4.320 0.000 0.000 0.296 162 A C -1.312 176.236 177.584 -0.059 0.000 1.061 162 A CA -0.561 51.347 52.037 -0.215 0.000 0.689 162 A CB 1.616 20.396 19.000 -0.366 0.000 1.280 162 A HN 0.074 nan 8.150 nan 0.000 0.406 163 Q N -0.087 119.631 119.800 -0.136 0.000 2.575 163 Q HA 0.783 5.123 4.340 0.000 0.000 0.290 163 Q C -1.152 174.687 176.000 -0.268 0.000 0.963 163 Q CA 0.148 55.759 55.803 -0.321 0.000 0.783 163 Q CB 2.062 30.361 28.738 -0.732 0.000 1.467 163 Q HN 1.398 nan 8.270 nan 0.000 0.402 164 T N 1.887 116.257 114.554 -0.307 0.000 2.923 164 T HA 0.806 5.156 4.350 0.000 0.000 0.311 164 T C -1.340 173.227 174.700 -0.222 0.000 1.183 164 T CA -0.410 61.566 62.100 -0.208 0.000 1.020 164 T CB 0.537 69.329 68.868 -0.128 0.000 1.165 164 T HN 0.672 nan 8.240 nan 0.000 0.482 165 I N 0.548 121.014 120.570 -0.173 0.000 2.969 165 I HA 0.952 5.122 4.170 0.000 0.000 0.307 165 I C 0.296 176.347 176.117 -0.110 0.000 1.149 165 I CA -0.738 60.477 61.300 -0.142 0.000 1.008 165 I CB 1.791 39.713 38.000 -0.130 0.000 1.232 165 I HN 1.112 nan 8.210 nan 0.000 0.435 166 G N 3.116 111.867 108.800 -0.082 0.000 2.466 166 G HA2 -0.052 3.909 3.960 0.000 0.000 0.316 166 G HA3 -0.052 3.909 3.960 0.000 0.000 0.316 166 G C -0.720 174.145 174.900 -0.057 0.000 1.270 166 G CA -0.442 44.615 45.100 -0.071 0.000 0.982 166 G HN 1.216 nan 8.290 nan 0.000 0.506 167 R N 0.175 120.643 120.500 -0.053 0.000 2.590 167 R HA 0.485 4.825 4.340 0.000 0.000 0.274 167 R C 0.726 176.999 176.300 -0.045 0.000 1.061 167 R CA 0.548 56.623 56.100 -0.042 0.000 1.081 167 R CB -0.175 30.102 30.300 -0.038 0.000 0.984 167 R HN 1.028 nan 8.270 nan 0.000 0.448 168 N N -0.030 118.649 118.700 -0.035 0.000 2.753 168 N HA -0.276 4.464 4.740 0.000 0.000 0.251 168 N C 0.475 175.964 175.510 -0.036 0.000 1.097 168 N CA 0.993 54.024 53.050 -0.032 0.000 0.786 168 N CB -0.800 37.666 38.487 -0.036 0.000 1.137 168 N HN 0.864 nan 8.380 nan 0.000 0.566 169 S N -0.547 115.126 115.700 -0.044 0.000 2.423 169 S HA -0.115 4.356 4.470 0.000 0.000 0.231 169 S C 1.701 176.279 174.600 -0.036 0.000 1.014 169 S CA 1.045 59.211 58.200 -0.056 0.000 0.965 169 S CB 0.039 63.192 63.200 -0.078 0.000 0.785 169 S HN 0.241 nan 8.310 nan 0.000 0.495 170 K N 1.565 121.953 120.400 -0.021 0.000 2.009 170 K HA -0.023 4.297 4.320 0.000 0.000 0.210 170 K C 2.366 178.974 176.600 0.014 0.000 1.049 170 K CA 2.131 58.417 56.287 -0.002 0.000 0.929 170 K CB -1.226 31.276 32.500 0.003 0.000 0.714 170 K HN 0.461 nan 8.250 nan 0.000 0.440 171 T N 0.047 114.608 114.554 0.012 0.000 2.595 171 T HA -0.175 4.176 4.350 0.000 0.000 0.264 171 T C 1.741 176.474 174.700 0.055 0.000 1.058 171 T CA 1.710 63.827 62.100 0.028 0.000 1.166 171 T CB -0.588 68.285 68.868 0.008 0.000 0.863 171 T HN 0.121 nan 8.240 nan 0.000 0.415 172 V N 1.556 121.485 119.914 0.025 0.000 2.720 172 V HA -0.127 3.993 4.120 0.000 0.000 0.256 172 V C 2.493 178.649 176.094 0.103 0.000 1.082 172 V CA 1.992 64.320 62.300 0.046 0.000 1.101 172 V CB -0.572 31.234 31.823 -0.028 0.000 0.693 172 V HN 0.367 nan 8.190 nan 0.000 0.479 173 R N -0.575 119.957 120.500 0.054 0.000 2.073 173 R HA -0.151 4.189 4.340 0.000 0.000 0.229 173 R C 2.237 178.592 176.300 0.092 0.000 1.120 173 R CA 1.761 57.892 56.100 0.051 0.000 0.967 173 R CB -0.188 30.118 30.300 0.011 0.000 0.862 173 R HN 0.517 nan 8.270 nan 0.000 0.436 174 E N 0.176 120.432 120.200 0.094 0.000 2.038 174 E HA -0.210 4.141 4.350 0.000 0.000 0.195 174 E C 1.484 178.151 176.600 0.112 0.000 1.000 174 E CA 1.567 58.021 56.400 0.090 0.000 0.803 174 E CB -0.444 29.305 29.700 0.081 0.000 0.750 174 E HN 0.329 nan 8.360 nan 0.000 0.448 175 F N 0.755 120.718 119.950 0.022 0.000 2.063 175 F HA -0.249 4.278 4.527 0.000 0.000 0.298 175 F C 1.842 177.671 175.800 0.049 0.000 1.109 175 F CA 1.630 59.648 58.000 0.029 0.000 1.212 175 F CB -0.301 38.712 39.000 0.021 0.000 0.973 175 F HN 0.002 nan 8.300 nan 0.000 0.480 176 L N -0.003 121.341 121.223 0.202 0.000 2.083 176 L HA -0.198 4.142 4.340 0.000 0.000 0.209 176 L C 2.370 179.269 176.870 0.047 0.000 1.083 176 L CA 1.592 56.504 54.840 0.119 0.000 0.752 176 L CB -0.809 41.344 42.059 0.157 0.000 0.899 176 L HN 0.237 nan 8.230 nan 0.000 0.433 177 E N 0.672 120.898 120.200 0.042 0.000 2.150 177 E HA -0.170 4.180 4.350 0.000 0.000 0.193 177 E C 1.114 177.715 176.600 0.003 0.000 0.985 177 E CA 0.844 57.268 56.400 0.041 0.000 0.814 177 E CB 0.056 29.784 29.700 0.048 0.000 0.752 177 E HN 0.456 nan 8.360 nan 0.000 0.466 178 K N 0.034 120.396 120.400 -0.062 0.000 2.981 178 K HA 0.215 4.535 4.320 0.000 0.000 0.213 178 K C 0.146 176.621 176.600 -0.207 0.000 1.154 178 K CA -0.061 56.168 56.287 -0.096 0.000 1.111 178 K CB 0.458 32.913 32.500 -0.075 0.000 0.975 178 K HN -0.093 nan 8.250 nan 0.000 0.462 179 N N -0.178 118.400 118.700 -0.203 0.000 1.872 179 N HA 0.020 4.760 4.740 0.000 0.000 0.223 179 N C -1.339 174.117 175.510 -0.090 0.000 1.424 179 N CA -0.118 52.761 53.050 -0.286 0.000 0.710 179 N CB 0.521 38.544 38.487 -0.773 0.000 1.074 179 N HN 0.249 nan 8.380 nan 0.000 0.544 183 P HA 0.018 nan 4.420 nan 0.000 0.227 183 P C 0.737 178.041 177.300 0.007 0.000 1.036 183 P CA 0.774 63.853 63.100 -0.035 0.000 1.080 183 P CB -0.402 31.308 31.700 0.018 0.000 1.046 184 A N 2.472 125.292 122.820 -0.001 0.000 2.272 184 A HA -0.038 4.282 4.320 0.000 0.000 0.213 184 A C 0.899 178.503 177.584 0.033 0.000 1.183 184 A CA 1.271 53.317 52.037 0.016 0.000 0.719 184 A CB -0.366 18.637 19.000 0.005 0.000 0.771 184 A HN 0.405 nan 8.150 nan 0.000 0.484 185 T N -2.298 112.282 114.554 0.043 0.000 2.903 185 T HA 0.345 4.695 4.350 0.000 0.000 0.299 185 T C 1.114 175.858 174.700 0.073 0.000 1.093 185 T CA -0.351 61.781 62.100 0.055 0.000 1.002 185 T CB 1.957 70.856 68.868 0.052 0.000 1.127 185 T HN -0.131 nan 8.240 nan 0.000 0.488 186 V N 1.468 121.428 119.914 0.077 0.000 2.343 186 V HA -0.144 3.976 4.120 0.000 0.000 0.247 186 V C 2.511 178.670 176.094 0.107 0.000 1.051 186 V CA 1.941 64.292 62.300 0.085 0.000 1.036 186 V CB -0.455 31.414 31.823 0.077 0.000 0.654 186 V HN 0.939 nan 8.190 nan 0.000 0.451 187 E N 0.661 120.943 120.200 0.137 0.000 2.031 187 E HA -0.270 4.080 4.350 0.000 0.000 0.193 187 E C 2.203 178.948 176.600 0.241 0.000 0.994 187 E CA 1.651 58.189 56.400 0.231 0.000 0.800 187 E CB -0.070 29.726 29.700 0.160 0.000 0.752 187 E HN 0.887 nan 8.360 nan 0.000 0.447 188 E N -0.306 119.980 120.200 0.143 0.000 2.478 188 E HA -0.110 4.240 4.350 0.000 0.000 0.198 188 E C 2.007 178.674 176.600 0.111 0.000 1.046 188 E CA 0.633 57.108 56.400 0.124 0.000 0.870 188 E CB -0.137 29.605 29.700 0.070 0.000 0.818 188 E HN 0.186 nan 8.360 nan 0.000 0.527 189 C N -0.059 119.302 119.300 0.101 0.000 2.524 189 C HA 0.112 4.573 4.460 0.000 0.000 0.284 189 C C 2.448 177.473 174.990 0.059 0.000 1.346 189 C CA 0.195 59.266 59.018 0.088 0.000 1.739 189 C CB -0.529 27.263 27.740 0.087 0.000 2.119 189 C HN 0.387 nan 8.230 nan 0.000 0.501 190 V N 1.599 121.519 119.914 0.011 0.000 2.626 190 V HA -0.172 3.948 4.120 0.000 0.000 0.252 190 V C 2.563 178.545 176.094 -0.185 0.000 1.067 190 V CA 2.193 64.397 62.300 -0.160 0.000 1.081 190 V CB -0.831 30.765 31.823 -0.378 0.000 0.686 190 V HN 0.610 nan 8.190 nan 0.000 0.468 191 K N 0.104 120.540 120.400 0.060 0.000 2.031 191 K HA -0.153 4.167 4.320 0.000 0.000 0.205 191 K C 2.184 178.869 176.600 0.141 0.000 1.049 191 K CA 1.314 57.730 56.287 0.215 0.000 0.939 191 K CB -0.198 32.507 32.500 0.342 0.000 0.717 191 K HN 0.340 nan 8.250 nan 0.000 0.438 192 L N 1.627 122.938 121.223 0.147 0.000 2.127 192 L HA -0.146 4.194 4.340 0.000 0.000 0.211 192 L C 1.918 178.899 176.870 0.185 0.000 1.089 192 L CA 1.946 56.909 54.840 0.205 0.000 0.757 192 L CB -0.772 41.402 42.059 0.192 0.000 0.899 192 L HN 0.193 nan 8.230 nan 0.000 0.434 193 T N -1.253 113.352 114.554 0.085 0.000 2.737 193 T HA -0.131 4.219 4.350 0.000 0.000 0.265 193 T C 1.942 176.619 174.700 -0.038 0.000 1.038 193 T CA 1.638 63.753 62.100 0.025 0.000 1.144 193 T CB -0.303 68.551 68.868 -0.022 0.000 0.866 193 T HN 0.211 nan 8.240 nan 0.000 0.434 194 V N 1.477 121.357 119.914 -0.056 0.000 2.343 194 V HA -0.171 3.949 4.120 0.000 0.000 0.247 194 V C 2.585 178.617 176.094 -0.104 0.000 1.051 194 V CA 1.591 63.847 62.300 -0.073 0.000 1.036 194 V CB -0.620 31.179 31.823 -0.040 0.000 0.654 194 V HN 0.363 nan 8.190 nan 0.000 0.451 195 R N 0.902 121.356 120.500 -0.077 0.000 2.091 195 R HA -0.163 4.177 4.340 0.000 0.000 0.238 195 R C 2.611 178.495 176.300 -0.692 0.000 1.136 195 R CA 1.820 57.796 56.100 -0.206 0.000 0.959 195 R CB -0.530 29.810 30.300 0.067 0.000 0.856 195 R HN 0.718 nan 8.270 nan 0.000 0.437 196 S N 0.395 115.698 115.700 -0.661 0.000 2.423 196 S HA -0.052 4.419 4.470 0.000 0.000 0.231 196 S C 1.937 176.288 174.600 -0.414 0.000 1.014 196 S CA 0.752 58.473 58.200 -0.798 0.000 0.965 196 S CB -0.178 62.948 63.200 -0.124 0.000 0.785 196 S HN 0.235 nan 8.310 nan 0.000 0.495 197 L N 0.314 121.378 121.223 -0.265 0.000 2.270 197 L HA 0.238 4.578 4.340 0.000 0.000 0.210 197 L C 2.249 179.017 176.870 -0.169 0.000 1.104 197 L CA 0.490 55.224 54.840 -0.176 0.000 0.804 197 L CB -0.300 41.684 42.059 -0.125 0.000 0.937 197 L HN 0.310 nan 8.230 nan 0.000 0.450 198 L N -0.566 120.539 121.223 -0.197 0.000 2.291 198 L HA -0.121 4.219 4.340 0.000 0.000 0.214 198 L C 2.312 179.092 176.870 -0.150 0.000 1.120 198 L CA 0.529 55.282 54.840 -0.146 0.000 0.799 198 L CB -0.355 41.630 42.059 -0.123 0.000 0.925 198 L HN 0.256 nan 8.230 nan 0.000 0.446 199 E N -0.266 119.802 120.200 -0.221 0.000 2.338 199 E HA -0.111 4.239 4.350 0.000 0.000 0.197 199 E C 1.865 178.406 176.600 -0.098 0.000 1.007 199 E CA 0.986 57.288 56.400 -0.163 0.000 0.849 199 E CB 0.245 29.818 29.700 -0.210 0.000 0.774 199 E HN 0.384 nan 8.360 nan 0.000 0.506 200 V N -0.758 119.094 119.914 -0.103 0.000 3.350 200 V HA -0.021 4.099 4.120 0.000 0.000 0.246 200 V C 2.084 178.139 176.094 -0.065 0.000 1.363 200 V CA 0.210 62.466 62.300 -0.073 0.000 1.162 200 V CB 0.606 32.386 31.823 -0.072 0.000 0.947 200 V HN -0.043 nan 8.190 nan 0.000 0.454 201 V N -0.377 119.493 119.914 -0.074 0.000 2.343 201 V HA -0.111 4.009 4.120 0.000 0.000 0.247 201 V C 0.795 176.860 176.094 -0.048 0.000 1.051 201 V CA 1.193 63.456 62.300 -0.061 0.000 1.036 201 V CB -0.604 31.180 31.823 -0.065 0.000 0.654 201 V HN 0.778 nan 8.190 nan 0.000 0.451 202 Q N 0.190 119.961 119.800 -0.047 0.000 2.401 202 Q HA -0.146 4.194 4.340 0.000 0.000 0.344 202 Q C 0.313 176.296 176.000 -0.029 0.000 1.395 202 Q CA 1.015 56.797 55.803 -0.035 0.000 0.889 202 Q CB -2.320 26.400 28.738 -0.029 0.000 1.081 202 Q HN 0.708 nan 8.270 nan 0.000 0.325 207 A N 1.639 124.452 122.820 -0.011 0.000 1.865 207 A HA -0.033 4.287 4.320 0.000 0.000 0.217 207 A C 2.177 179.756 177.584 -0.008 0.000 1.191 207 A CA 2.327 54.362 52.037 -0.004 0.000 0.623 207 A CB -0.141 18.860 19.000 0.002 0.000 0.826 207 A HN 0.874 nan 8.150 nan 0.000 0.444 208 K N -0.605 119.789 120.400 -0.010 0.000 2.444 208 K HA 0.126 4.446 4.320 0.000 0.000 0.193 208 K C 0.464 177.053 176.600 -0.019 0.000 1.024 208 K CA 0.915 57.195 56.287 -0.011 0.000 1.077 208 K CB -0.043 32.451 32.500 -0.009 0.000 0.833 208 K HN 0.325 nan 8.250 nan 0.000 0.517 209 N N 0.692 119.378 118.700 -0.024 0.000 2.235 209 N HA 0.187 4.927 4.740 0.000 0.000 0.209 209 N C -0.726 174.759 175.510 -0.042 0.000 1.122 209 N CA 0.138 53.168 53.050 -0.032 0.000 0.845 209 N CB 0.718 39.185 38.487 -0.033 0.000 1.004 209 N HN 0.237 nan 8.380 nan 0.000 0.499 210 I N 1.349 121.895 120.570 -0.039 0.000 2.534 210 I HA 0.187 4.358 4.170 0.000 0.000 0.288 210 I C -0.974 175.116 176.117 -0.046 0.000 1.077 210 I CA -0.631 60.640 61.300 -0.048 0.000 1.051 210 I CB 2.263 40.233 38.000 -0.049 0.000 1.234 210 I HN -0.003 nan 8.210 nan 0.000 0.425 211 E N 6.584 126.751 120.200 -0.055 0.000 2.256 211 E HA 0.724 5.074 4.350 0.000 0.000 0.268 211 E C -1.576 174.986 176.600 -0.063 0.000 0.877 211 E CA -0.821 55.549 56.400 -0.051 0.000 0.757 211 E CB 2.979 32.654 29.700 -0.041 0.000 1.183 211 E HN 0.273 nan 8.360 nan 0.000 0.418 212 I N 1.658 122.188 120.570 -0.066 0.000 2.569 212 I HA 0.353 4.523 4.170 0.000 0.000 0.296 212 I C -0.496 175.590 176.117 -0.053 0.000 1.028 212 I CA -0.294 60.960 61.300 -0.077 0.000 1.082 212 I CB 2.518 40.441 38.000 -0.128 0.000 1.264 212 I HN 0.572 nan 8.210 nan 0.000 0.429 213 T N 4.797 119.327 114.554 -0.039 0.000 2.848 213 T HA 0.609 4.959 4.350 0.000 0.000 0.285 213 T C -0.787 173.912 174.700 -0.003 0.000 0.995 213 T CA -0.457 61.634 62.100 -0.015 0.000 0.970 213 T CB 1.511 70.376 68.868 -0.005 0.000 0.976 213 T HN 0.180 nan 8.240 nan 0.000 0.441 214 V N 3.695 123.617 119.914 0.014 0.000 2.435 214 V HA 0.620 4.740 4.120 0.000 0.000 0.290 214 V C -0.185 175.953 176.094 0.074 0.000 1.030 214 V CA -0.733 61.590 62.300 0.039 0.000 0.881 214 V CB 1.734 33.578 31.823 0.035 0.000 0.983 214 V HN 0.631 nan 8.190 nan 0.000 0.445 215 V N 6.374 126.359 119.914 0.119 0.000 2.444 215 V HA 0.593 4.713 4.120 0.000 0.000 0.294 215 V C -0.278 176.024 176.094 0.346 0.000 1.022 215 V CA -0.407 62.008 62.300 0.191 0.000 0.850 215 V CB 1.455 33.381 31.823 0.172 0.000 0.992 215 V HN 0.964 nan 8.190 nan 0.000 0.426 216 K N 6.090 126.629 120.400 0.232 0.000 2.258 216 K HA 0.640 4.961 4.320 0.000 0.000 0.236 216 K C -2.723 173.677 176.600 -0.333 0.000 1.008 216 K CA -2.041 54.265 56.287 0.031 0.000 0.869 216 K CB 1.735 34.206 32.500 -0.048 0.000 1.171 216 K HN 0.380 nan 8.250 nan 0.000 0.447 217 P HA -0.051 nan 4.420 nan 0.000 0.269 217 P C -1.196 175.926 177.300 -0.296 0.000 1.217 217 P CA 0.481 62.997 63.100 -0.974 0.000 0.783 217 P CB 0.226 31.398 31.700 -0.880 0.000 0.898 218 D N 0.545 120.867 120.400 -0.130 0.000 2.760 218 D HA -0.142 4.498 4.640 0.000 0.000 0.244 218 D C -0.374 175.931 176.300 0.008 0.000 1.123 218 D CA 1.295 55.270 54.000 -0.042 0.000 0.719 218 D CB -2.312 38.449 40.800 -0.065 0.000 1.045 218 D HN 0.384 nan 8.370 nan 0.000 0.426 219 S N -1.351 114.400 115.700 0.085 0.000 3.533 219 S HA -0.270 4.200 4.470 0.000 0.000 0.347 219 S C 0.116 174.758 174.600 0.070 0.000 1.101 219 S CA 0.976 59.241 58.200 0.108 0.000 1.009 219 S CB -0.596 62.652 63.200 0.080 0.000 0.916 219 S HN 0.607 nan 8.310 nan 0.000 0.496 220 D N 1.185 121.617 120.400 0.053 0.000 2.479 220 D HA 0.547 5.187 4.640 0.000 0.000 0.218 220 D C -0.157 176.182 176.300 0.064 0.000 1.131 220 D CA -0.121 53.901 54.000 0.036 0.000 0.916 220 D CB 0.040 40.839 40.800 -0.002 0.000 1.022 220 D HN 0.449 nan 8.370 nan 0.000 0.515 221 I N 2.641 123.249 120.570 0.063 0.000 2.509 221 I HA 0.515 4.686 4.170 0.000 0.000 0.293 221 I C -0.634 175.510 176.117 0.045 0.000 1.020 221 I CA -1.150 60.188 61.300 0.064 0.000 1.088 221 I CB 2.333 40.374 38.000 0.068 0.000 1.267 221 I HN 0.025 nan 8.210 nan 0.000 0.430 222 V N 4.682 124.620 119.914 0.040 0.000 3.077 222 V HA 0.833 4.953 4.120 0.000 0.000 0.299 222 V C -1.452 174.654 176.094 0.021 0.000 1.276 222 V CA -0.256 62.061 62.300 0.029 0.000 0.993 222 V CB 2.140 33.980 31.823 0.028 0.000 1.076 222 V HN 0.844 nan 8.190 nan 0.000 0.434 223 A N 5.512 128.341 122.820 0.015 0.000 2.330 223 A HA 0.892 5.212 4.320 0.000 0.000 0.327 223 A C -1.058 176.529 177.584 0.005 0.000 1.155 223 A CA -0.601 51.439 52.037 0.005 0.000 0.803 223 A CB 1.206 20.208 19.000 0.004 0.000 1.208 223 A HN 0.892 nan 8.150 nan 0.000 0.477 224 L N 1.526 122.747 121.223 -0.004 0.000 2.453 224 L HA 0.421 4.761 4.340 0.000 0.000 0.261 224 L C 1.228 178.102 176.870 0.007 0.000 1.179 224 L CA 0.581 55.424 54.840 0.005 0.000 0.813 224 L CB 0.963 43.017 42.059 -0.009 0.000 1.110 224 L HN 0.814 nan 8.230 nan 0.000 0.466 225 S N -0.737 114.974 115.700 0.019 0.000 2.651 225 S HA 0.387 4.857 4.470 0.000 0.000 0.291 225 S C 1.117 175.730 174.600 0.021 0.000 1.141 225 S CA -0.256 57.954 58.200 0.017 0.000 1.027 225 S CB 1.310 64.522 63.200 0.019 0.000 1.043 225 S HN 0.546 nan 8.310 nan 0.000 0.530 226 S N 1.868 117.577 115.700 0.015 0.000 2.425 226 S HA -0.301 4.169 4.470 0.000 0.000 0.256 226 S C 1.665 176.282 174.600 0.029 0.000 1.101 226 S CA 2.392 60.602 58.200 0.016 0.000 1.188 226 S CB -0.997 62.210 63.200 0.011 0.000 1.085 226 S HN 0.885 nan 8.310 nan 0.000 0.439 227 E N 1.305 121.524 120.200 0.031 0.000 2.021 227 E HA -0.170 4.180 4.350 0.000 0.000 0.200 227 E C 2.158 178.798 176.600 0.066 0.000 1.015 227 E CA 1.571 57.994 56.400 0.039 0.000 0.824 227 E CB -0.484 29.234 29.700 0.030 0.000 0.762 227 E HN 0.634 nan 8.360 nan 0.000 0.454 228 E N 0.304 120.550 120.200 0.077 0.000 2.108 228 E HA -0.258 4.092 4.350 0.000 0.000 0.203 228 E C 2.217 178.956 176.600 0.232 0.000 1.022 228 E CA 1.577 58.059 56.400 0.136 0.000 0.823 228 E CB -0.445 29.325 29.700 0.116 0.000 0.744 228 E HN 0.318 nan 8.360 nan 0.000 0.456 229 I N 0.955 121.609 120.570 0.140 0.000 2.193 229 I HA -0.225 3.946 4.170 0.000 0.000 0.240 229 I C 2.365 178.575 176.117 0.155 0.000 1.084 229 I CA 0.979 62.354 61.300 0.124 0.000 1.365 229 I CB -0.406 37.607 38.000 0.021 0.000 1.064 229 I HN 0.058 nan 8.210 nan 0.000 0.410 230 N N 0.965 119.719 118.700 0.090 0.000 2.247 230 N HA -0.247 4.493 4.740 0.000 0.000 0.189 230 N C 1.844 177.397 175.510 0.071 0.000 1.009 230 N CA 1.530 54.619 53.050 0.064 0.000 0.872 230 N CB -0.051 38.459 38.487 0.038 0.000 0.980 230 N HN 0.396 nan 8.380 nan 0.000 0.436 231 Q N -1.830 118.023 119.800 0.089 0.000 2.172 231 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 231 Q C 1.317 177.321 176.000 0.007 0.000 0.964 231 Q CA 0.976 56.795 55.803 0.028 0.000 0.855 231 Q CB -0.070 28.664 28.738 -0.007 0.000 0.918 231 Q HN 0.548 nan 8.270 nan 0.000 0.444 232 Y N -0.118 120.184 120.300 0.002 0.000 2.220 232 Y HA -0.199 4.351 4.550 0.000 0.000 0.291 232 Y C 2.301 178.201 175.900 0.000 0.000 1.129 232 Y CA 0.889 58.992 58.100 0.004 0.000 1.161 232 Y CB -0.134 38.329 38.460 0.005 0.000 0.997 232 Y HN -0.107 nan 8.280 nan 0.000 0.522 233 V N -0.877 119.131 119.914 0.157 0.000 2.287 233 V HA -0.335 3.785 4.120 0.000 0.000 0.248 233 V C 2.186 178.307 176.094 0.046 0.000 1.053 233 V CA 2.348 64.694 62.300 0.077 0.000 1.027 233 V CB -1.286 30.565 31.823 0.046 0.000 0.646 233 V HN 0.407 nan 8.190 nan 0.000 0.447 234 T N -0.481 114.093 114.554 0.033 0.000 2.580 234 T HA -0.351 3.999 4.350 0.000 0.000 0.265 234 T C 1.940 176.641 174.700 0.002 0.000 1.063 234 T CA 2.170 64.277 62.100 0.011 0.000 1.170 234 T CB -0.388 68.480 68.868 0.000 0.000 0.863 234 T HN 0.537 nan 8.240 nan 0.000 0.418 235 Q N 0.048 119.838 119.800 -0.015 0.000 2.297 235 Q HA -0.091 4.250 4.340 0.000 0.000 0.208 235 Q C 2.141 178.142 176.000 0.002 0.000 0.981 235 Q CA 1.101 56.889 55.803 -0.026 0.000 0.876 235 Q CB -0.263 28.430 28.738 -0.076 0.000 0.921 235 Q HN 0.595 nan 8.270 nan 0.000 0.446 236 I N -0.150 120.435 120.570 0.025 0.000 2.400 236 I HA -0.164 4.006 4.170 0.000 0.000 0.248 236 I C 1.821 177.955 176.117 0.029 0.000 1.109 236 I CA 0.741 62.065 61.300 0.040 0.000 1.425 236 I CB -0.110 37.926 38.000 0.060 0.000 1.094 236 I HN 0.163 nan 8.210 nan 0.000 0.425 237 E N 0.654 120.866 120.200 0.020 0.000 2.204 237 E HA -0.232 4.119 4.350 0.000 0.000 0.194 237 E C 2.094 178.702 176.600 0.013 0.000 0.989 237 E CA 0.861 57.269 56.400 0.014 0.000 0.824 237 E CB 0.005 29.711 29.700 0.009 0.000 0.756 237 E HN 0.563 nan 8.360 nan 0.000 0.477 238 Q N 0.371 120.177 119.800 0.010 0.000 2.083 238 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 238 Q C 1.946 177.953 176.000 0.011 0.000 0.969 238 Q CA 0.722 56.530 55.803 0.007 0.000 0.838 238 Q CB 0.117 28.855 28.738 0.001 0.000 0.900 238 Q HN 0.182 nan 8.270 nan 0.000 0.436 239 E N 1.334 121.544 120.200 0.016 0.000 2.130 239 E HA -0.211 4.140 4.350 0.000 0.000 0.196 239 E C 1.676 178.291 176.600 0.024 0.000 0.998 239 E CA 1.297 57.710 56.400 0.022 0.000 0.806 239 E CB -0.070 29.650 29.700 0.034 0.000 0.738 239 E HN 0.386 nan 8.360 nan 0.000 0.459 240 K N 0.684 121.099 120.400 0.025 0.000 1.991 240 K HA -0.072 4.249 4.320 0.000 0.000 0.207 240 K C 2.381 178.992 176.600 0.018 0.000 1.045 240 K CA 0.943 57.245 56.287 0.025 0.000 0.937 240 K CB -0.218 32.297 32.500 0.025 0.000 0.720 240 K HN 0.069 nan 8.250 nan 0.000 0.438 241 Q N 1.278 121.086 119.800 0.013 0.000 2.152 241 Q HA -0.172 4.168 4.340 0.000 0.000 0.206 241 Q C 0.519 176.524 176.000 0.009 0.000 0.985 241 Q CA 1.238 57.047 55.803 0.010 0.000 0.863 241 Q CB -0.090 28.652 28.738 0.007 0.000 0.904 241 Q HN 0.345 nan 8.270 nan 0.000 0.422 242 E N 1.011 121.217 120.200 0.009 0.000 2.651 242 E HA -0.014 4.336 4.350 0.000 0.000 0.236 242 E C -0.083 176.523 176.600 0.009 0.000 1.422 242 E CA -0.024 56.380 56.400 0.007 0.000 1.534 242 E CB -0.086 29.618 29.700 0.007 0.000 1.381 242 E HN 0.186 nan 8.360 nan 0.000 0.435 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481