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 3dy3_1_Q 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 0.000 174.944 174.900 0.074 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 Y N 3.929 124.216 120.300 -0.021 0.000 2.480 8 Y HA 0.446 4.996 4.550 -0.000 0.000 0.341 8 Y C 0.289 176.170 175.900 -0.032 0.000 1.031 8 Y CA 0.027 58.113 58.100 -0.023 0.000 1.295 8 Y CB 0.931 39.378 38.460 -0.023 0.000 1.162 8 Y HN 0.351 nan 8.280 nan 0.000 0.523 9 D N 4.706 124.820 120.400 -0.475 0.000 2.673 9 D HA 0.061 4.701 4.640 0.000 0.000 0.278 9 D C -0.034 176.003 176.300 -0.439 0.000 1.393 9 D CA -0.365 53.421 54.000 -0.357 0.000 0.805 9 D CB -0.051 40.638 40.800 -0.184 0.000 1.110 9 D HN 0.349 nan 8.370 nan 0.000 0.476 10 R N 0.990 121.018 120.500 -0.787 0.000 2.585 10 R HA 0.274 4.614 4.340 0.000 0.000 0.275 10 R C -0.096 176.052 176.300 -0.254 0.000 1.018 10 R CA 0.114 55.927 56.100 -0.479 0.000 1.072 10 R CB 0.743 30.744 30.300 -0.498 0.000 0.953 10 R HN 0.242 nan 8.270 nan 0.000 0.419 11 A N 6.278 129.008 122.820 -0.151 0.000 2.475 11 A HA 0.116 4.436 4.320 0.000 0.000 0.293 11 A C 1.338 178.882 177.584 -0.066 0.000 1.252 11 A CA -0.135 51.842 52.037 -0.100 0.000 0.920 11 A CB -0.092 18.863 19.000 -0.075 0.000 1.125 11 A HN 0.831 nan 8.150 nan 0.000 0.528 12 L N 1.605 122.798 121.223 -0.050 0.000 2.446 12 L HA 0.017 4.357 4.340 0.000 0.000 0.219 12 L C 1.481 178.329 176.870 -0.037 0.000 1.116 12 L CA 0.437 55.269 54.840 -0.013 0.000 0.844 12 L CB -0.080 41.995 42.059 0.027 0.000 0.970 12 L HN 0.679 nan 8.230 nan 0.000 0.457 13 S N -0.860 114.794 115.700 -0.076 0.000 4.225 13 S HA 0.061 4.531 4.470 0.000 0.000 0.215 13 S C -0.181 174.306 174.600 -0.189 0.000 1.051 13 S CA -0.385 57.738 58.200 -0.128 0.000 1.729 13 S CB 0.176 63.299 63.200 -0.128 0.000 0.892 13 S HN 0.351 nan 8.310 nan 0.000 0.720 14 D N 1.456 121.940 120.400 0.140 0.000 2.907 14 D HA 0.023 4.663 4.640 0.000 0.000 0.220 14 D C -0.721 175.795 176.300 0.361 0.000 1.098 14 D CA 0.718 54.775 54.000 0.095 0.000 1.286 14 D CB -1.345 39.449 40.800 -0.010 0.000 1.188 14 D HN 0.125 nan 8.370 nan 0.000 0.446 15 F N -0.304 119.591 119.950 -0.092 0.000 2.619 15 F HA 0.367 4.894 4.527 0.000 0.000 0.308 15 F C 0.133 175.851 175.800 -0.137 0.000 1.097 15 F CA -1.170 56.754 58.000 -0.127 0.000 0.953 15 F CB 1.817 40.762 39.000 -0.091 0.000 1.287 15 F HN -0.029 nan 8.300 nan 0.000 0.446 16 S N 0.683 116.376 115.700 -0.013 0.000 2.621 16 S HA 0.562 5.032 4.470 0.000 0.000 0.302 16 S C -2.430 172.149 174.600 -0.035 0.000 1.093 16 S CA -1.717 56.450 58.200 -0.056 0.000 1.017 16 S CB 1.986 65.050 63.200 -0.227 0.000 1.077 16 S HN 0.360 nan 8.310 nan 0.000 0.517 17 P HA -0.202 nan 4.420 nan 0.000 0.225 17 P C 0.746 178.000 177.300 -0.076 0.000 1.138 17 P CA 1.254 64.337 63.100 -0.027 0.000 0.784 17 P CB -0.313 31.387 31.700 0.001 0.000 0.753 18 E N -0.262 119.882 120.200 -0.092 0.000 2.623 18 E HA -0.311 4.039 4.350 0.000 0.000 0.270 18 E C 1.228 177.709 176.600 -0.199 0.000 1.317 18 E CA 0.597 56.933 56.400 -0.107 0.000 0.981 18 E CB -1.399 28.250 29.700 -0.085 0.000 0.855 18 E HN 0.381 nan 8.360 nan 0.000 0.531 19 G N 0.121 108.844 108.800 -0.129 0.000 2.269 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 19 G C -0.159 174.873 174.900 0.220 0.000 1.008 19 G CA 1.084 46.202 45.100 0.030 0.000 0.774 19 G HN 0.671 nan 8.290 nan 0.000 0.511 20 H N -1.537 117.476 119.070 -0.095 0.000 2.544 20 H HA 0.631 5.187 4.556 0.000 0.000 0.342 20 H C 0.238 175.286 175.328 -0.466 0.000 1.185 20 H CA -1.089 54.787 56.048 -0.287 0.000 1.264 20 H CB 1.546 30.998 29.762 -0.516 0.000 1.607 20 H HN 0.107 nan 8.280 nan 0.000 0.550 21 I N 3.058 123.424 120.570 -0.339 0.000 2.668 21 I HA -0.006 4.164 4.170 0.000 0.000 0.276 21 I C -0.019 175.888 176.117 -0.349 0.000 1.139 21 I CA -0.254 60.796 61.300 -0.417 0.000 1.133 21 I CB 0.379 38.135 38.000 -0.408 0.000 1.327 21 I HN 0.554 nan 8.210 nan 0.000 0.520 22 F N 1.833 121.615 119.950 -0.279 0.000 2.147 22 F HA -0.266 4.261 4.527 0.000 0.000 0.301 22 F C 2.531 177.862 175.800 -0.782 0.000 1.084 22 F CA 1.403 59.019 58.000 -0.639 0.000 1.268 22 F CB -0.525 38.019 39.000 -0.760 0.000 1.009 22 F HN 0.476 nan 8.300 nan 0.000 0.486 23 Q N 0.076 119.722 119.800 -0.257 0.000 2.124 23 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 23 Q C 2.608 178.577 176.000 -0.052 0.000 0.977 23 Q CA 1.338 57.065 55.803 -0.126 0.000 0.850 23 Q CB -0.827 27.878 28.738 -0.054 0.000 0.901 23 Q HN 0.346 nan 8.270 nan 0.000 0.429 24 V N 0.404 120.269 119.914 -0.081 0.000 2.379 24 V HA -0.192 3.928 4.120 0.000 0.000 0.245 24 V C 2.134 178.235 176.094 0.012 0.000 1.044 24 V CA 1.620 63.904 62.300 -0.027 0.000 1.036 24 V CB -0.399 31.390 31.823 -0.058 0.000 0.664 24 V HN 0.299 nan 8.190 nan 0.000 0.453 25 E N -0.621 119.570 120.200 -0.015 0.000 2.077 25 E HA -0.194 4.156 4.350 0.000 0.000 0.193 25 E C 2.167 178.921 176.600 0.257 0.000 0.989 25 E CA 1.384 57.832 56.400 0.080 0.000 0.800 25 E CB -0.113 29.644 29.700 0.096 0.000 0.746 25 E HN 0.643 nan 8.360 nan 0.000 0.452 26 Y N -0.299 120.050 120.300 0.082 0.000 2.421 26 Y HA 0.028 4.578 4.550 0.000 0.000 0.292 26 Y C 2.086 178.009 175.900 0.038 0.000 1.136 26 Y CA 0.583 58.714 58.100 0.053 0.000 1.255 26 Y CB -1.011 37.481 38.460 0.052 0.000 0.991 26 Y HN 0.086 nan 8.280 nan 0.000 0.552 27 A N -0.005 122.930 122.820 0.193 0.000 1.930 27 A HA -0.119 4.201 4.320 0.000 0.000 0.217 27 A C 2.384 180.031 177.584 0.104 0.000 1.175 27 A CA 1.101 53.212 52.037 0.122 0.000 0.627 27 A CB -0.983 18.072 19.000 0.093 0.000 0.815 27 A HN 0.429 nan 8.150 nan 0.000 0.443 28 L N -0.560 120.725 121.223 0.102 0.000 2.093 28 L HA -0.154 4.186 4.340 0.000 0.000 0.208 28 L C 2.546 179.458 176.870 0.069 0.000 1.085 28 L CA 1.019 55.905 54.840 0.076 0.000 0.755 28 L CB -0.385 41.714 42.059 0.067 0.000 0.904 28 L HN 0.338 nan 8.230 nan 0.000 0.435 29 E N 0.112 120.364 120.200 0.086 0.000 2.118 29 E HA -0.226 4.124 4.350 0.000 0.000 0.195 29 E C 2.233 178.853 176.600 0.034 0.000 0.992 29 E CA 1.381 57.810 56.400 0.048 0.000 0.804 29 E CB -0.270 29.445 29.700 0.025 0.000 0.741 29 E HN 0.483 nan 8.360 nan 0.000 0.458 30 A N 0.818 123.668 122.820 0.050 0.000 1.933 30 A HA -0.126 4.194 4.320 0.000 0.000 0.218 30 A C 2.606 180.218 177.584 0.047 0.000 1.175 30 A CA 1.394 53.458 52.037 0.044 0.000 0.628 30 A CB -0.529 18.505 19.000 0.057 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.444 31 V N 0.242 120.188 119.914 0.053 0.000 2.307 31 V HA -0.267 3.853 4.120 0.000 0.000 0.245 31 V C 2.370 178.476 176.094 0.020 0.000 1.045 31 V CA 2.257 64.586 62.300 0.048 0.000 1.024 31 V CB -0.731 31.120 31.823 0.047 0.000 0.651 31 V HN 0.545 nan 8.190 nan 0.000 0.449 32 K N 0.082 120.491 120.400 0.015 0.000 2.113 32 K HA -0.238 4.082 4.320 0.000 0.000 0.208 32 K C 2.325 178.920 176.600 -0.007 0.000 1.047 32 K CA 1.703 57.990 56.287 -0.001 0.000 0.928 32 K CB -0.276 32.226 32.500 0.003 0.000 0.716 32 K HN 0.337 nan 8.250 nan 0.000 0.446 33 R N 1.291 121.791 120.500 -0.001 0.000 2.236 33 R HA -0.018 4.322 4.340 0.000 0.000 0.208 33 R C 0.685 176.981 176.300 -0.007 0.000 1.036 33 R CA 0.341 56.438 56.100 -0.006 0.000 1.001 33 R CB -0.015 30.284 30.300 -0.003 0.000 0.896 33 R HN 0.114 nan 8.270 nan 0.000 0.464 34 G N 0.545 109.344 108.800 -0.001 0.000 2.569 34 G HA2 0.090 4.050 3.960 0.000 0.000 0.249 34 G HA3 0.090 4.050 3.960 0.000 0.000 0.249 34 G C -0.338 174.533 174.900 -0.048 0.000 1.216 34 G CA -0.136 44.958 45.100 -0.010 0.000 0.845 34 G HN 0.359 nan 8.290 nan 0.000 0.568 35 T N -2.061 112.448 114.554 -0.075 0.000 2.937 35 T HA 0.116 4.466 4.350 0.000 0.000 0.316 35 T C 0.752 175.377 174.700 -0.124 0.000 1.079 35 T CA -0.584 61.457 62.100 -0.098 0.000 1.131 35 T CB 0.572 69.370 68.868 -0.117 0.000 1.000 35 T HN 0.661 nan 8.240 nan 0.000 0.549 36 C N 2.983 122.217 119.300 -0.110 0.000 2.662 36 C HA 0.617 5.077 4.460 0.000 0.000 0.420 36 C C 0.667 175.571 174.990 -0.144 0.000 1.314 36 C CA 0.225 59.173 59.018 -0.116 0.000 1.963 36 C CB -1.681 25.999 27.740 -0.100 0.000 2.686 36 C HN 1.189 nan 8.230 nan 0.000 0.609 37 A N 4.784 127.516 122.820 -0.147 0.000 2.414 37 A HA 0.808 5.128 4.320 0.000 0.000 0.306 37 A C -0.876 176.626 177.584 -0.136 0.000 1.054 37 A CA -0.421 51.523 52.037 -0.156 0.000 0.724 37 A CB 1.620 20.511 19.000 -0.182 0.000 1.267 37 A HN 1.690 nan 8.150 nan 0.000 0.418 38 V N 0.489 120.329 119.914 -0.122 0.000 3.147 38 V HA 0.949 5.069 4.120 0.000 0.000 0.306 38 V C -0.313 175.725 176.094 -0.093 0.000 1.209 38 V CA 0.423 62.657 62.300 -0.112 0.000 1.023 38 V CB 2.398 34.166 31.823 -0.091 0.000 1.059 38 V HN 1.894 nan 8.190 nan 0.000 0.435 39 G N 2.995 111.741 108.800 -0.090 0.000 2.753 39 G HA2 0.673 4.633 3.960 0.000 0.000 0.295 39 G HA3 0.673 4.633 3.960 0.000 0.000 0.295 39 G C -1.396 173.473 174.900 -0.052 0.000 1.437 39 G CA 0.067 45.129 45.100 -0.065 0.000 1.094 39 G HN 1.640 nan 8.290 nan 0.000 0.540 40 V N -0.494 119.415 119.914 -0.010 0.000 2.709 40 V HA 0.838 4.958 4.120 0.000 0.000 0.308 40 V C -0.440 175.697 176.094 0.072 0.000 1.062 40 V CA -1.370 60.947 62.300 0.029 0.000 0.901 40 V CB 1.780 33.680 31.823 0.129 0.000 1.003 40 V HN 0.948 nan 8.190 nan 0.000 0.425 41 K N 3.387 123.842 120.400 0.092 0.000 2.183 41 K HA 0.796 5.116 4.320 0.000 0.000 0.274 41 K C 0.325 177.053 176.600 0.214 0.000 1.009 41 K CA -0.103 56.248 56.287 0.108 0.000 0.888 41 K CB 1.927 34.448 32.500 0.035 0.000 1.078 41 K HN 0.955 nan 8.250 nan 0.000 0.459 42 G N 1.602 110.501 108.800 0.164 0.000 2.630 42 G HA2 0.036 3.996 3.960 0.000 0.000 0.223 42 G HA3 0.036 3.996 3.960 0.000 0.000 0.223 42 G C 0.175 175.157 174.900 0.136 0.000 1.434 42 G CA -0.517 44.671 45.100 0.147 0.000 1.057 42 G HN 0.711 nan 8.290 nan 0.000 0.570 43 K N 0.017 120.482 120.400 0.110 0.000 2.356 43 K HA 0.027 4.347 4.320 0.000 0.000 0.195 43 K C 0.173 176.857 176.600 0.140 0.000 1.037 43 K CA 0.723 57.071 56.287 0.101 0.000 1.014 43 K CB 0.041 32.577 32.500 0.060 0.000 0.815 43 K HN 0.589 nan 8.250 nan 0.000 0.507 44 N N 0.264 119.067 118.700 0.172 0.000 2.581 44 N HA 0.056 4.796 4.740 0.000 0.000 0.274 44 N C -0.787 174.895 175.510 0.286 0.000 1.629 44 N CA -0.308 52.862 53.050 0.200 0.000 0.884 44 N CB -0.866 37.662 38.487 0.069 0.000 1.423 44 N HN 0.216 nan 8.380 nan 0.000 0.507 45 C N -2.390 117.174 119.300 0.440 0.000 3.034 45 C HA 0.789 5.249 4.460 0.000 0.000 0.336 45 C C -1.653 173.481 174.990 0.240 0.000 1.304 45 C CA -0.670 58.609 59.018 0.435 0.000 1.197 45 C CB 1.157 29.032 27.740 0.225 0.000 1.373 45 C HN 0.019 nan 8.230 nan 0.000 0.459 46 V N 0.779 120.786 119.914 0.155 0.000 2.841 46 V HA 0.831 4.951 4.120 0.000 0.000 0.310 46 V C -0.554 175.569 176.094 0.049 0.000 1.090 46 V CA -0.460 61.864 62.300 0.039 0.000 0.930 46 V CB 1.682 33.456 31.823 -0.081 0.000 1.014 46 V HN 1.001 nan 8.190 nan 0.000 0.425 47 V N 4.783 124.714 119.914 0.028 0.000 2.735 47 V HA 0.587 4.707 4.120 0.000 0.000 0.310 47 V C -0.639 175.444 176.094 -0.017 0.000 1.061 47 V CA -0.574 61.730 62.300 0.007 0.000 0.913 47 V CB 2.069 33.892 31.823 -0.000 0.000 1.005 47 V HN 0.663 nan 8.190 nan 0.000 0.428 48 L N 3.498 124.703 121.223 -0.031 0.000 2.356 48 L HA 0.839 5.179 4.340 0.000 0.000 0.277 48 L C 0.360 177.192 176.870 -0.064 0.000 0.996 48 L CA -0.337 54.474 54.840 -0.047 0.000 0.822 48 L CB 2.010 44.045 42.059 -0.041 0.000 1.256 48 L HN 0.803 nan 8.230 nan 0.000 0.413 49 G N 1.846 110.600 108.800 -0.078 0.000 2.495 49 G HA2 0.659 4.619 3.960 0.000 0.000 0.318 49 G HA3 0.659 4.619 3.960 0.000 0.000 0.318 49 G C -1.270 173.566 174.900 -0.107 0.000 1.257 49 G CA -0.276 44.770 45.100 -0.091 0.000 0.962 49 G HN 0.619 nan 8.290 nan 0.000 0.483 50 C N 0.691 119.924 119.300 -0.112 0.000 2.797 50 C HA 0.690 5.150 4.460 0.000 0.000 0.306 50 C C 0.033 174.953 174.990 -0.117 0.000 1.207 50 C CA -0.960 57.977 59.018 -0.135 0.000 1.507 50 C CB 1.616 29.257 27.740 -0.165 0.000 2.028 50 C HN 0.975 nan 8.230 nan 0.000 0.475 51 E N 1.287 121.415 120.200 -0.120 0.000 2.250 51 E HA 0.705 5.055 4.350 0.000 0.000 0.269 51 E C -0.910 175.634 176.600 -0.092 0.000 1.018 51 E CA -0.685 55.657 56.400 -0.097 0.000 0.873 51 E CB 1.056 30.702 29.700 -0.090 0.000 1.134 51 E HN 0.560 nan 8.360 nan 0.000 0.403 52 R N 1.485 121.943 120.500 -0.070 0.000 2.445 52 R HA 0.361 4.700 4.340 0.000 0.000 0.308 52 R C 0.053 176.324 176.300 -0.047 0.000 0.961 52 R CA -0.878 55.187 56.100 -0.058 0.000 0.862 52 R CB 1.829 32.102 30.300 -0.045 0.000 1.144 52 R HN 0.465 nan 8.270 nan 0.000 0.447 53 R N 0.420 120.894 120.500 -0.042 0.000 2.893 53 R HA 0.086 4.426 4.340 0.000 0.000 0.279 53 R C 0.036 176.321 176.300 -0.026 0.000 1.076 53 R CA 0.443 56.523 56.100 -0.033 0.000 1.203 53 R CB 0.547 30.831 30.300 -0.026 0.000 1.137 53 R HN 0.550 nan 8.270 nan 0.000 0.541 54 S N -1.133 114.555 115.700 -0.021 0.000 2.993 54 S HA 0.034 4.504 4.470 0.000 0.000 0.257 54 S C 0.815 175.406 174.600 -0.014 0.000 0.997 54 S CA -0.292 57.898 58.200 -0.017 0.000 1.191 54 S CB 0.818 64.007 63.200 -0.018 0.000 1.143 54 S HN 0.694 nan 8.310 nan 0.000 0.655 55 T N 2.500 117.046 114.554 -0.013 0.000 2.802 55 T HA -0.051 4.299 4.350 0.000 0.000 0.269 55 T C 0.189 174.883 174.700 -0.009 0.000 1.062 55 T CA 1.248 63.341 62.100 -0.011 0.000 1.133 55 T CB -0.075 68.787 68.868 -0.010 0.000 0.852 55 T HN 0.150 nan 8.240 nan 0.000 0.485 56 L N 0.371 121.589 121.223 -0.008 0.000 2.513 56 L HA 0.540 4.880 4.340 0.000 0.000 0.261 56 L C -0.691 176.175 176.870 -0.007 0.000 0.945 56 L CA -0.924 53.912 54.840 -0.007 0.000 0.848 56 L CB 2.146 44.202 42.059 -0.005 0.000 1.334 56 L HN -0.163 nan 8.230 nan 0.000 0.407 57 K N 3.892 124.288 120.400 -0.006 0.000 2.578 57 K HA 0.613 4.933 4.320 0.000 0.000 0.250 57 K C -1.008 175.589 176.600 -0.005 0.000 0.955 57 K CA -0.345 55.938 56.287 -0.006 0.000 0.825 57 K CB 1.599 34.095 32.500 -0.008 0.000 1.151 57 K HN 0.504 nan 8.250 nan 0.000 0.432 58 L N 3.176 124.397 121.223 -0.004 0.000 4.886 58 L HA 0.062 4.402 4.340 0.000 0.000 0.518 58 L C -0.736 176.133 176.870 -0.001 0.000 0.845 58 L CA 0.310 55.148 54.840 -0.002 0.000 2.020 58 L CB -0.304 41.753 42.059 -0.002 0.000 1.591 58 L HN 0.634 nan 8.230 nan 0.000 0.535 59 Q N -0.300 119.499 119.800 -0.002 0.000 2.407 59 Q HA 0.319 4.659 4.340 0.000 0.000 0.214 59 Q C -0.351 175.649 176.000 0.000 0.000 1.043 59 Q CA -0.134 55.669 55.803 -0.000 0.000 0.983 59 Q CB 0.814 29.552 28.738 -0.001 0.000 1.211 59 Q HN 0.129 nan 8.270 nan 0.000 0.564 60 D N 0.724 121.125 120.400 0.002 0.000 2.460 60 D HA 0.060 4.700 4.640 0.000 0.000 0.268 60 D C -0.328 175.974 176.300 0.003 0.000 1.153 60 D CA -0.398 53.603 54.000 0.003 0.000 0.929 60 D CB 0.365 41.167 40.800 0.004 0.000 1.015 60 D HN 0.528 nan 8.370 nan 0.000 0.502 61 T N 1.743 116.298 114.554 0.002 0.000 4.132 61 T HA -0.131 4.219 4.350 0.000 0.000 0.266 61 T C 2.158 176.860 174.700 0.004 0.000 1.069 61 T CA 0.163 62.264 62.100 0.001 0.000 1.318 61 T CB -1.516 67.351 68.868 -0.001 0.000 1.136 61 T HN 0.651 nan 8.240 nan 0.000 0.610 62 I N -1.774 118.801 120.570 0.008 0.000 2.482 62 I HA -0.273 3.897 4.170 0.000 0.000 0.266 62 I C 0.653 176.777 176.117 0.012 0.000 1.044 62 I CA 1.151 62.457 61.300 0.010 0.000 1.421 62 I CB -2.195 35.810 38.000 0.009 0.000 1.087 62 I HN 0.201 nan 8.210 nan 0.000 0.465 63 T N 5.361 119.921 114.554 0.011 0.000 2.867 63 T HA 0.180 4.530 4.350 0.000 0.000 0.297 63 T C -1.787 172.924 174.700 0.020 0.000 0.989 63 T CA -0.569 61.540 62.100 0.015 0.000 1.159 63 T CB 0.128 69.002 68.868 0.011 0.000 0.928 63 T HN 0.384 nan 8.240 nan 0.000 0.538 64 P HA 0.048 nan 4.420 nan 0.000 0.261 64 P C 0.038 177.365 177.300 0.045 0.000 1.183 64 P CA -0.187 62.937 63.100 0.040 0.000 0.761 64 P CB 0.373 32.103 31.700 0.051 0.000 0.785 65 S N 2.400 118.124 115.700 0.040 0.000 2.645 65 S HA 0.251 4.721 4.470 0.000 0.000 0.266 65 S C 1.149 175.779 174.600 0.049 0.000 1.258 65 S CA -0.468 57.748 58.200 0.026 0.000 0.990 65 S CB 1.381 64.590 63.200 0.013 0.000 0.967 65 S HN 0.248 nan 8.310 nan 0.000 0.556 66 K N -0.025 120.372 120.400 -0.006 0.000 2.186 66 K HA 0.253 4.573 4.320 0.000 0.000 0.202 66 K C -0.052 176.554 176.600 0.011 0.000 1.052 66 K CA 0.402 56.657 56.287 -0.053 0.000 0.965 66 K CB -0.214 32.147 32.500 -0.231 0.000 0.746 66 K HN 0.540 nan 8.250 nan 0.000 0.457 67 V N 1.613 121.528 119.914 0.003 0.000 2.406 67 V HA 0.233 4.353 4.120 0.000 0.000 0.272 67 V C -0.421 175.700 176.094 0.046 0.000 1.043 67 V CA -0.453 61.859 62.300 0.021 0.000 0.915 67 V CB 1.332 33.151 31.823 -0.006 0.000 0.988 67 V HN 0.074 nan 8.190 nan 0.000 0.466 68 S N 4.622 120.360 115.700 0.063 0.000 2.503 68 S HA 0.531 5.001 4.470 0.000 0.000 0.301 68 S C -0.426 174.190 174.600 0.026 0.000 1.087 68 S CA -0.990 57.239 58.200 0.048 0.000 1.042 68 S CB 1.574 64.808 63.200 0.058 0.000 1.043 68 S HN 0.651 nan 8.310 nan 0.000 0.489 69 K N 2.064 122.476 120.400 0.020 0.000 2.234 69 K HA 0.349 4.669 4.320 0.000 0.000 0.282 69 K C 0.279 176.881 176.600 0.003 0.000 1.039 69 K CA -0.540 55.754 56.287 0.012 0.000 0.928 69 K CB 0.612 33.125 32.500 0.022 0.000 1.039 69 K HN 0.396 nan 8.250 nan 0.000 0.470 70 I N 0.632 121.192 120.570 -0.016 0.000 2.810 70 I HA 0.064 4.234 4.170 0.000 0.000 0.262 70 I C 0.575 176.688 176.117 -0.006 0.000 1.131 70 I CA 0.986 62.273 61.300 -0.022 0.000 1.453 70 I CB -0.353 37.617 38.000 -0.049 0.000 1.161 70 I HN 0.649 nan 8.210 nan 0.000 0.444 71 D N -0.976 119.421 120.400 -0.004 0.000 2.610 71 D HA 0.179 4.819 4.640 0.000 0.000 0.271 71 D C 0.922 177.295 176.300 0.122 0.000 1.174 71 D CA 0.174 54.224 54.000 0.083 0.000 0.949 71 D CB 1.761 42.672 40.800 0.185 0.000 1.430 71 D HN -0.067 nan 8.370 nan 0.000 0.467 72 S N -0.055 115.759 115.700 0.190 0.000 2.465 72 S HA -0.228 4.242 4.470 0.000 0.000 0.241 72 S C 1.320 176.053 174.600 0.222 0.000 1.000 72 S CA 1.534 59.831 58.200 0.163 0.000 0.964 72 S CB -0.548 62.725 63.200 0.121 0.000 0.763 72 S HN 0.645 nan 8.310 nan 0.000 0.512 73 H N -0.550 118.553 119.070 0.056 0.000 2.893 73 H HA 0.567 5.123 4.556 0.000 0.000 0.270 73 H C -0.243 175.140 175.328 0.092 0.000 1.095 73 H CA -0.367 55.735 56.048 0.090 0.000 1.186 73 H CB -0.371 29.450 29.762 0.099 0.000 1.562 73 H HN 0.323 nan 8.280 nan 0.000 0.536 74 V N 1.838 121.571 119.914 -0.301 0.000 2.760 74 V HA 0.512 4.632 4.120 0.000 0.000 0.309 74 V C 0.015 176.043 176.094 -0.110 0.000 1.077 74 V CA -0.895 61.247 62.300 -0.263 0.000 0.910 74 V CB 2.053 33.625 31.823 -0.418 0.000 1.008 74 V HN 0.239 nan 8.190 nan 0.000 0.424 75 V N 2.089 121.968 119.914 -0.060 0.000 3.074 75 V HA 0.867 4.987 4.120 0.000 0.000 0.314 75 V C -0.953 175.133 176.094 -0.012 0.000 1.117 75 V CA -1.007 61.279 62.300 -0.022 0.000 1.014 75 V CB 2.217 34.039 31.823 -0.001 0.000 1.057 75 V HN 0.875 nan 8.190 nan 0.000 0.438 76 L N 2.398 123.627 121.223 0.011 0.000 2.470 76 L HA 0.851 5.191 4.340 0.000 0.000 0.268 76 L C -0.212 176.708 176.870 0.084 0.000 0.964 76 L CA 0.017 54.877 54.840 0.034 0.000 0.839 76 L CB 2.117 44.189 42.059 0.021 0.000 1.276 76 L HN 1.165 nan 8.230 nan 0.000 0.403 77 S N 2.937 118.685 115.700 0.081 0.000 2.715 77 S HA 0.905 5.375 4.470 0.000 0.000 0.307 77 S C -0.697 173.996 174.600 0.154 0.000 1.119 77 S CA -0.573 57.672 58.200 0.074 0.000 0.937 77 S CB 2.071 65.241 63.200 -0.051 0.000 1.150 77 S HN 0.732 nan 8.310 nan 0.000 0.521 78 F N -2.257 117.666 119.950 -0.046 0.000 2.817 78 F HA 0.839 5.366 4.527 0.000 0.000 0.317 78 F C -1.261 174.513 175.800 -0.042 0.000 1.168 78 F CA -0.878 57.094 58.000 -0.047 0.000 0.911 78 F CB 1.127 40.102 39.000 -0.043 0.000 1.337 78 F HN 0.572 nan 8.300 nan 0.000 0.464 79 S N 0.365 116.102 115.700 0.061 0.000 2.571 79 S HA 0.892 5.362 4.470 0.000 0.000 0.284 79 S C -0.150 174.574 174.600 0.207 0.000 1.128 79 S CA -0.077 58.117 58.200 -0.009 0.000 0.970 79 S CB 1.272 64.440 63.200 -0.053 0.000 1.039 79 S HN 1.755 nan 8.310 nan 0.000 0.485 80 G N 1.708 110.629 108.800 0.201 0.000 2.250 80 G HA2 0.013 3.973 3.960 0.000 0.000 0.252 80 G HA3 0.013 3.973 3.960 0.000 0.000 0.252 80 G C -1.605 173.432 174.900 0.228 0.000 1.325 80 G CA -1.144 44.070 45.100 0.190 0.000 1.091 80 G HN 0.693 nan 8.290 nan 0.000 0.476 81 L N 1.574 122.886 121.223 0.148 0.000 2.462 81 L HA 0.172 4.512 4.340 0.000 0.000 0.272 81 L C 1.686 178.610 176.870 0.091 0.000 1.166 81 L CA 0.021 54.922 54.840 0.102 0.000 0.880 81 L CB 0.336 42.423 42.059 0.047 0.000 1.142 81 L HN 0.680 nan 8.230 nan 0.000 0.473 82 N N 2.412 121.186 118.700 0.123 0.000 2.135 82 N HA -0.137 4.603 4.740 0.000 0.000 0.186 82 N C 1.886 177.366 175.510 -0.051 0.000 1.027 82 N CA 1.020 54.123 53.050 0.089 0.000 0.849 82 N CB 0.022 38.606 38.487 0.162 0.000 1.002 82 N HN 0.831 nan 8.380 nan 0.000 0.425 83 A N 1.520 124.332 122.820 -0.014 0.000 1.948 83 A HA -0.222 4.098 4.320 0.000 0.000 0.220 83 A C 1.614 179.169 177.584 -0.048 0.000 1.177 83 A CA 1.831 53.852 52.037 -0.027 0.000 0.636 83 A CB -0.415 18.577 19.000 -0.013 0.000 0.815 83 A HN 0.169 nan 8.150 nan 0.000 0.449 84 D N -0.232 120.140 120.400 -0.045 0.000 2.117 84 D HA -0.115 4.525 4.640 0.000 0.000 0.198 84 D C 2.526 178.791 176.300 -0.057 0.000 0.982 84 D CA 1.776 55.784 54.000 0.013 0.000 0.828 84 D CB -0.426 40.417 40.800 0.072 0.000 0.967 84 D HN 0.582 nan 8.370 nan 0.000 0.464 85 S N 0.698 116.208 115.700 -0.316 0.000 2.387 85 S HA -0.217 4.253 4.470 0.000 0.000 0.230 85 S C 1.944 176.322 174.600 -0.371 0.000 1.035 85 S CA 0.812 58.645 58.200 -0.611 0.000 1.014 85 S CB -0.329 61.883 63.200 -1.648 0.000 0.836 85 S HN 0.176 nan 8.310 nan 0.000 0.466 86 R N 0.368 120.726 120.500 -0.237 0.000 2.083 86 R HA -0.035 4.305 4.340 0.000 0.000 0.237 86 R C 2.197 178.451 176.300 -0.078 0.000 1.137 86 R CA 1.680 57.706 56.100 -0.123 0.000 0.951 86 R CB -0.741 29.520 30.300 -0.065 0.000 0.851 86 R HN 0.420 nan 8.270 nan 0.000 0.434 87 I N 0.966 121.514 120.570 -0.037 0.000 2.226 87 I HA -0.249 3.921 4.170 0.000 0.000 0.245 87 I C 2.307 178.389 176.117 -0.059 0.000 1.100 87 I CA 1.332 62.643 61.300 0.018 0.000 1.374 87 I CB -0.426 37.659 38.000 0.142 0.000 1.057 87 I HN 0.122 nan 8.210 nan 0.000 0.413 88 L N -0.576 120.534 121.223 -0.189 0.000 2.056 88 L HA -0.195 4.145 4.340 0.000 0.000 0.207 88 L C 2.476 179.247 176.870 -0.166 0.000 1.078 88 L CA 1.321 55.968 54.840 -0.321 0.000 0.749 88 L CB -0.435 41.328 42.059 -0.493 0.000 0.901 88 L HN 0.198 nan 8.230 nan 0.000 0.433 89 I N -0.277 120.207 120.570 -0.144 0.000 2.226 89 I HA -0.277 3.893 4.170 0.000 0.000 0.245 89 I C 2.600 178.694 176.117 -0.039 0.000 1.100 89 I CA 1.121 62.371 61.300 -0.083 0.000 1.374 89 I CB -0.190 37.761 38.000 -0.081 0.000 1.057 89 I HN 0.270 nan 8.210 nan 0.000 0.413 90 E N 1.814 121.996 120.200 -0.031 0.000 2.031 90 E HA -0.234 4.116 4.350 0.000 0.000 0.193 90 E C 2.072 178.681 176.600 0.016 0.000 0.994 90 E CA 1.712 58.111 56.400 -0.003 0.000 0.800 90 E CB -0.093 29.610 29.700 0.006 0.000 0.752 90 E HN 0.248 nan 8.360 nan 0.000 0.447 91 K N -0.084 120.338 120.400 0.036 0.000 2.063 91 K HA -0.146 4.174 4.320 0.000 0.000 0.208 91 K C 2.186 178.860 176.600 0.122 0.000 1.048 91 K CA 1.255 57.608 56.287 0.111 0.000 0.928 91 K CB -0.298 32.292 32.500 0.151 0.000 0.713 91 K HN 0.239 nan 8.250 nan 0.000 0.442 92 A N 1.580 124.457 122.820 0.095 0.000 1.898 92 A HA -0.161 4.159 4.320 0.000 0.000 0.216 92 A C 2.090 179.642 177.584 -0.053 0.000 1.181 92 A CA 1.241 53.299 52.037 0.035 0.000 0.620 92 A CB -0.360 18.656 19.000 0.027 0.000 0.819 92 A HN 0.218 nan 8.150 nan 0.000 0.442 93 R N -0.762 119.723 120.500 -0.025 0.000 2.096 93 R HA -0.066 4.274 4.340 0.000 0.000 0.235 93 R C 1.993 178.276 176.300 -0.030 0.000 1.127 93 R CA 1.400 57.486 56.100 -0.023 0.000 0.968 93 R CB -0.450 29.845 30.300 -0.008 0.000 0.861 93 R HN 0.394 nan 8.270 nan 0.000 0.440 94 V N 0.887 120.782 119.914 -0.031 0.000 2.358 94 V HA -0.203 3.917 4.120 0.000 0.000 0.246 94 V C 2.219 178.269 176.094 -0.073 0.000 1.047 94 V CA 1.923 64.205 62.300 -0.030 0.000 1.035 94 V CB -0.369 31.451 31.823 -0.004 0.000 0.658 94 V HN 0.277 nan 8.190 nan 0.000 0.452 95 E N 1.097 121.192 120.200 -0.175 0.000 2.153 95 E HA -0.171 4.178 4.350 0.000 0.000 0.194 95 E C 2.062 178.583 176.600 -0.133 0.000 0.988 95 E CA 1.639 57.861 56.400 -0.297 0.000 0.811 95 E CB -0.441 28.711 29.700 -0.913 0.000 0.746 95 E HN 0.503 nan 8.360 nan 0.000 0.466 96 A N 0.456 123.219 122.820 -0.095 0.000 1.902 96 A HA -0.208 4.112 4.320 0.000 0.000 0.217 96 A C 2.153 179.751 177.584 0.023 0.000 1.181 96 A CA 1.652 53.678 52.037 -0.018 0.000 0.623 96 A CB -0.535 18.460 19.000 -0.007 0.000 0.818 96 A HN 0.252 nan 8.150 nan 0.000 0.443 97 Q N -0.460 119.343 119.800 0.005 0.000 2.119 97 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 97 Q C 2.434 178.439 176.000 0.008 0.000 0.972 97 Q CA 1.556 57.366 55.803 0.012 0.000 0.847 97 Q CB -0.766 27.975 28.738 0.004 0.000 0.903 97 Q HN 0.647 nan 8.270 nan 0.000 0.433 98 S N 0.040 115.739 115.700 -0.001 0.000 2.382 98 S HA -0.191 4.279 4.470 0.000 0.000 0.228 98 S C 1.890 176.485 174.600 -0.008 0.000 1.027 98 S CA 1.092 59.287 58.200 -0.008 0.000 0.991 98 S CB -0.214 62.977 63.200 -0.015 0.000 0.823 98 S HN 0.472 nan 8.310 nan 0.000 0.469 99 H N 0.943 119.961 119.070 -0.086 0.000 2.357 99 H HA 0.061 4.617 4.556 0.000 0.000 0.301 99 H C 2.327 177.592 175.328 -0.106 0.000 1.082 99 H CA 1.618 57.589 56.048 -0.129 0.000 1.342 99 H CB -0.059 29.578 29.762 -0.208 0.000 1.389 99 H HN 0.383 nan 8.280 nan 0.000 0.511 100 R N -0.162 120.372 120.500 0.057 0.000 2.073 100 R HA -0.123 4.217 4.340 0.000 0.000 0.234 100 R C 2.555 178.825 176.300 -0.049 0.000 1.134 100 R CA 1.279 57.387 56.100 0.013 0.000 0.952 100 R CB -0.288 30.028 30.300 0.026 0.000 0.850 100 R HN 0.188 nan 8.270 nan 0.000 0.433 101 L N 0.531 121.727 121.223 -0.044 0.000 2.131 101 L HA -0.144 4.196 4.340 0.000 0.000 0.210 101 L C 2.206 179.030 176.870 -0.076 0.000 1.092 101 L CA 2.154 56.964 54.840 -0.049 0.000 0.759 101 L CB -0.387 41.653 42.059 -0.032 0.000 0.903 101 L HN 0.352 nan 8.230 nan 0.000 0.435 102 T N -4.900 109.583 114.554 -0.118 0.000 3.033 102 T HA 0.060 4.410 4.350 0.000 0.000 0.248 102 T C 1.449 176.042 174.700 -0.179 0.000 1.040 102 T CA 0.279 62.300 62.100 -0.132 0.000 1.133 102 T CB -0.107 68.685 68.868 -0.126 0.000 0.895 102 T HN 0.101 nan 8.240 nan 0.000 0.465 103 L N 0.845 121.893 121.223 -0.292 0.000 2.640 103 L HA 0.420 4.760 4.340 0.000 0.000 0.230 103 L C 0.641 177.404 176.870 -0.178 0.000 1.123 103 L CA 0.581 55.244 54.840 -0.294 0.000 0.900 103 L CB -1.394 40.334 42.059 -0.553 0.000 1.146 103 L HN 0.466 nan 8.230 nan 0.000 0.484 104 E N 1.330 121.449 120.200 -0.135 0.000 2.252 104 E HA -0.231 4.119 4.350 0.000 0.000 0.218 104 E C -0.479 176.090 176.600 -0.052 0.000 1.253 104 E CA 0.528 56.884 56.400 -0.074 0.000 0.705 104 E CB -0.764 28.901 29.700 -0.059 0.000 1.172 104 E HN 0.308 nan 8.360 nan 0.000 0.369 105 D N -0.723 119.659 120.400 -0.030 0.000 2.711 105 D HA 0.129 4.769 4.640 0.000 0.000 0.204 105 D C -2.722 173.649 176.300 0.118 0.000 1.257 105 D CA -1.213 52.799 54.000 0.020 0.000 0.808 105 D CB 1.416 42.230 40.800 0.024 0.000 1.780 105 D HN -0.212 nan 8.370 nan 0.000 0.537 106 P HA 0.071 nan 4.420 nan 0.000 0.270 106 P C 0.298 177.595 177.300 -0.006 0.000 1.223 106 P CA -0.483 62.633 63.100 0.027 0.000 0.785 106 P CB 0.452 32.038 31.700 -0.190 0.000 0.923 107 V N -0.392 119.462 119.914 -0.101 0.000 2.872 107 V HA 0.229 4.349 4.120 0.000 0.000 0.307 107 V C 0.699 176.790 176.094 -0.004 0.000 1.072 107 V CA -0.154 61.927 62.300 -0.365 0.000 1.148 107 V CB -0.588 31.079 31.823 -0.261 0.000 0.954 107 V HN 0.754 nan 8.190 nan 0.000 0.490 108 T N 1.286 115.810 114.554 -0.050 0.000 2.882 108 T HA 0.383 4.733 4.350 0.000 0.000 0.287 108 T C 1.074 175.808 174.700 0.057 0.000 1.014 108 T CA -0.064 62.078 62.100 0.071 0.000 1.049 108 T CB 1.396 70.307 68.868 0.072 0.000 1.001 108 T HN 0.591 nan 8.240 nan 0.000 0.525 109 V N 1.048 120.998 119.914 0.061 0.000 2.407 109 V HA -0.123 3.997 4.120 0.000 0.000 0.248 109 V C 2.914 178.948 176.094 -0.100 0.000 1.055 109 V CA 2.019 64.326 62.300 0.011 0.000 1.049 109 V CB -0.937 30.939 31.823 0.089 0.000 0.662 109 V HN 1.002 nan 8.190 nan 0.000 0.455 110 E N -0.309 119.815 120.200 -0.127 0.000 2.110 110 E HA -0.255 4.095 4.350 0.000 0.000 0.193 110 E C 2.137 178.546 176.600 -0.318 0.000 0.988 110 E CA 1.683 57.802 56.400 -0.468 0.000 0.804 110 E CB -0.213 29.383 29.700 -0.174 0.000 0.745 110 E HN 0.734 nan 8.360 nan 0.000 0.458 111 Y N 1.036 121.203 120.300 -0.221 0.000 2.133 111 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 111 Y C 2.317 178.100 175.900 -0.195 0.000 1.134 111 Y CA 1.441 59.429 58.100 -0.187 0.000 1.133 111 Y CB -0.400 37.955 38.460 -0.175 0.000 0.987 111 Y HN 0.042 nan 8.280 nan 0.000 0.502 112 L N -0.066 121.150 121.223 -0.011 0.000 2.187 112 L HA -0.208 4.132 4.340 0.000 0.000 0.213 112 L C 1.783 178.543 176.870 -0.184 0.000 1.100 112 L CA 2.448 57.251 54.840 -0.061 0.000 0.765 112 L CB -1.135 40.899 42.059 -0.043 0.000 0.904 112 L HN 0.390 nan 8.230 nan 0.000 0.437 113 T N -0.580 113.785 114.554 -0.316 0.000 2.809 113 T HA -0.169 4.181 4.350 0.000 0.000 0.260 113 T C 1.886 176.181 174.700 -0.675 0.000 1.039 113 T CA 1.356 63.198 62.100 -0.431 0.000 1.141 113 T CB -0.082 68.465 68.868 -0.535 0.000 0.869 113 T HN 0.332 nan 8.240 nan 0.000 0.437 114 R N -0.191 119.811 120.500 -0.831 0.000 2.127 114 R HA -0.152 4.188 4.340 0.000 0.000 0.238 114 R C 2.226 178.189 176.300 -0.562 0.000 1.134 114 R CA 1.369 56.936 56.100 -0.890 0.000 0.975 114 R CB -0.491 29.453 30.300 -0.595 0.000 0.865 114 R HN 0.494 nan 8.270 nan 0.000 0.447 115 Y N 0.265 120.199 120.300 -0.610 0.000 2.133 115 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 115 Y C 1.936 177.643 175.900 -0.321 0.000 1.134 115 Y CA 1.845 59.675 58.100 -0.449 0.000 1.133 115 Y CB -0.394 37.812 38.460 -0.423 0.000 0.987 115 Y HN -0.119 nan 8.280 nan 0.000 0.502 116 V N 0.745 120.462 119.914 -0.328 0.000 2.343 116 V HA -0.327 3.793 4.120 0.000 0.000 0.247 116 V C 2.691 178.545 176.094 -0.399 0.000 1.051 116 V CA 1.824 63.901 62.300 -0.372 0.000 1.036 116 V CB -1.676 30.016 31.823 -0.219 0.000 0.654 116 V HN 0.582 nan 8.190 nan 0.000 0.451 117 A N 0.564 123.164 122.820 -0.367 0.000 1.933 117 A HA -0.076 4.244 4.320 0.000 0.000 0.218 117 A C 2.416 179.869 177.584 -0.219 0.000 1.175 117 A CA 1.875 53.762 52.037 -0.251 0.000 0.628 117 A CB -1.139 17.708 19.000 -0.256 0.000 0.814 117 A HN 0.527 nan 8.150 nan 0.000 0.444 118 G N -0.440 108.177 108.800 -0.305 0.000 2.421 118 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 118 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 118 G C 1.515 176.281 174.900 -0.223 0.000 1.171 118 G CA 1.258 46.213 45.100 -0.242 0.000 0.775 118 G HN 0.314 nan 8.290 nan 0.000 0.543 119 V N 0.566 120.254 119.914 -0.378 0.000 2.287 119 V HA -0.281 3.839 4.120 0.000 0.000 0.248 119 V C 2.898 178.955 176.094 -0.061 0.000 1.053 119 V CA 2.331 64.481 62.300 -0.250 0.000 1.027 119 V CB -0.759 30.787 31.823 -0.463 0.000 0.646 119 V HN 0.421 nan 8.190 nan 0.000 0.447 120 Q N -0.641 119.033 119.800 -0.210 0.000 2.061 120 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 120 Q C 2.486 178.556 176.000 0.116 0.000 0.984 120 Q CA 1.888 57.661 55.803 -0.050 0.000 0.846 120 Q CB -0.333 28.328 28.738 -0.129 0.000 0.902 120 Q HN 0.562 nan 8.270 nan 0.000 0.421 121 Q N 1.177 121.001 119.800 0.040 0.000 2.061 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 121 Q C 1.980 178.030 176.000 0.083 0.000 0.984 121 Q CA 1.555 57.390 55.803 0.054 0.000 0.846 121 Q CB -0.180 28.572 28.738 0.022 0.000 0.902 121 Q HN 0.267 nan 8.270 nan 0.000 0.421 122 R N -0.890 119.669 120.500 0.097 0.000 2.127 122 R HA -0.168 4.172 4.340 0.000 0.000 0.238 122 R C 1.411 177.773 176.300 0.104 0.000 1.134 122 R CA 1.305 57.456 56.100 0.085 0.000 0.975 122 R CB -0.138 30.212 30.300 0.084 0.000 0.865 122 R HN 0.264 nan 8.270 nan 0.000 0.447 123 Y N -0.429 119.910 120.300 0.065 0.000 2.502 123 Y HA -0.029 4.521 4.550 -0.000 0.000 0.295 123 Y C 1.854 177.759 175.900 0.008 0.000 1.193 123 Y CA 1.100 59.235 58.100 0.059 0.000 1.295 123 Y CB 0.369 38.919 38.460 0.150 0.000 1.059 123 Y HN 0.177 nan 8.280 nan 0.000 0.514 124 T N -3.545 111.071 114.554 0.103 0.000 3.010 124 T HA 0.027 4.377 4.350 0.000 0.000 0.257 124 T C 0.883 175.552 174.700 -0.051 0.000 1.020 124 T CA 0.090 62.200 62.100 0.016 0.000 0.938 124 T CB 0.038 68.909 68.868 0.004 0.000 1.049 124 T HN 0.441 nan 8.240 nan 0.000 0.522 125 Q N 0.578 120.351 119.800 -0.045 0.000 2.139 125 Q HA 0.501 4.841 4.340 0.000 0.000 0.301 125 Q C -1.010 174.947 176.000 -0.072 0.000 0.874 125 Q CA -0.577 55.187 55.803 -0.065 0.000 1.116 125 Q CB 0.766 29.477 28.738 -0.044 0.000 1.278 125 Q HN 0.180 nan 8.270 nan 0.000 0.426 126 S N 0.100 115.740 115.700 -0.099 0.000 2.513 126 S HA 0.737 5.207 4.470 0.000 0.000 0.299 126 S C 0.024 174.545 174.600 -0.131 0.000 1.087 126 S CA -0.481 57.641 58.200 -0.130 0.000 1.012 126 S CB 1.697 64.772 63.200 -0.209 0.000 1.044 126 S HN 0.498 nan 8.310 nan 0.000 0.485 127 G N 0.205 108.931 108.800 -0.124 0.000 2.483 127 G HA2 0.448 4.408 3.960 0.000 0.000 0.248 127 G HA3 0.448 4.408 3.960 0.000 0.000 0.248 127 G C 1.053 175.876 174.900 -0.128 0.000 1.248 127 G CA 0.147 45.166 45.100 -0.134 0.000 0.838 127 G HN 1.509 nan 8.290 nan 0.000 0.566 128 G N -1.129 107.592 108.800 -0.132 0.000 2.155 128 G HA2 0.053 4.013 3.960 0.000 0.000 0.257 128 G HA3 0.053 4.013 3.960 0.000 0.000 0.257 128 G C 0.309 175.275 174.900 0.111 0.000 0.983 128 G CA 1.073 46.191 45.100 0.031 0.000 0.676 128 G HN 2.161 nan 8.290 nan 0.000 0.528 129 V N -3.008 116.908 119.914 0.004 0.000 3.007 129 V HA 0.946 5.066 4.120 0.000 0.000 0.311 129 V C -0.093 176.003 176.094 0.004 0.000 1.120 129 V CA -0.855 61.436 62.300 -0.015 0.000 0.980 129 V CB 1.784 33.513 31.823 -0.157 0.000 1.033 129 V HN 0.932 nan 8.190 nan 0.000 0.429 130 R N 2.343 122.851 120.500 0.012 0.000 2.598 130 R HA 0.801 5.141 4.340 0.000 0.000 0.279 130 R C -2.816 173.480 176.300 -0.007 0.000 0.984 130 R CA -1.761 54.341 56.100 0.003 0.000 0.999 130 R CB 1.188 31.484 30.300 -0.007 0.000 1.114 130 R HN 0.512 nan 8.270 nan 0.000 0.493 131 P HA 0.015 nan 4.420 nan 0.000 0.270 131 P C -0.970 176.300 177.300 -0.049 0.000 1.223 131 P CA -0.118 63.014 63.100 0.055 0.000 0.785 131 P CB 0.279 32.024 31.700 0.074 0.000 0.923 132 F N 0.204 120.129 119.950 -0.043 0.000 2.495 132 F HA 0.290 4.817 4.527 0.000 0.000 0.365 132 F C 1.754 177.529 175.800 -0.040 0.000 1.090 132 F CA 0.462 58.405 58.000 -0.095 0.000 1.235 132 F CB -0.014 38.877 39.000 -0.182 0.000 1.119 132 F HN 0.259 nan 8.300 nan 0.000 0.562 133 G N 3.325 112.193 108.800 0.114 0.000 3.458 133 G HA2 0.462 4.422 3.960 0.000 0.000 0.256 133 G HA3 0.462 4.422 3.960 0.000 0.000 0.256 133 G C -0.935 174.030 174.900 0.109 0.000 0.938 133 G CA -0.125 45.032 45.100 0.094 0.000 1.890 133 G HN 0.438 nan 8.290 nan 0.000 0.639 134 V N -0.355 119.630 119.914 0.118 0.000 2.969 134 V HA 0.602 4.722 4.120 0.000 0.000 0.304 134 V C -0.421 175.715 176.094 0.071 0.000 1.192 134 V CA -0.858 61.502 62.300 0.100 0.000 0.962 134 V CB 2.234 34.075 31.823 0.030 0.000 1.045 134 V HN 0.275 nan 8.190 nan 0.000 0.428 135 S N 1.685 117.439 115.700 0.090 0.000 2.526 135 S HA 0.869 5.339 4.470 0.000 0.000 0.293 135 S C -0.247 174.399 174.600 0.077 0.000 1.092 135 S CA -0.455 57.777 58.200 0.053 0.000 0.980 135 S CB 2.033 65.251 63.200 0.029 0.000 1.048 135 S HN 1.098 nan 8.310 nan 0.000 0.483 136 T N 0.594 115.175 114.554 0.044 0.000 2.916 136 T HA 0.775 5.125 4.350 0.000 0.000 0.292 136 T C -1.118 173.599 174.700 0.028 0.000 1.064 136 T CA -0.827 61.309 62.100 0.060 0.000 1.011 136 T CB 0.732 69.619 68.868 0.032 0.000 1.152 136 T HN 0.400 nan 8.240 nan 0.000 0.510 137 L N 2.020 123.259 121.223 0.026 0.000 2.343 137 L HA 0.595 4.935 4.340 0.000 0.000 0.278 137 L C -0.878 176.009 176.870 0.029 0.000 0.996 137 L CA -0.912 53.933 54.840 0.008 0.000 0.831 137 L CB 1.546 43.581 42.059 -0.041 0.000 1.232 137 L HN 0.621 nan 8.230 nan 0.000 0.413 138 I N 3.047 123.653 120.570 0.060 0.000 2.433 138 I HA 0.781 4.951 4.170 0.000 0.000 0.292 138 I C -0.144 176.012 176.117 0.064 0.000 1.001 138 I CA -0.347 60.982 61.300 0.048 0.000 1.119 138 I CB 2.034 40.058 38.000 0.039 0.000 1.289 138 I HN 0.649 nan 8.210 nan 0.000 0.438 139 A N 4.131 126.955 122.820 0.007 0.000 2.572 139 A HA 1.005 5.325 4.320 0.000 0.000 0.295 139 A C -0.446 177.091 177.584 -0.078 0.000 1.072 139 A CA -0.138 51.880 52.037 -0.032 0.000 0.691 139 A CB 1.955 20.924 19.000 -0.052 0.000 1.291 139 A HN 0.977 nan 8.150 nan 0.000 0.404 140 G N -0.744 107.959 108.800 -0.162 0.000 2.344 140 G HA2 0.518 4.478 3.960 0.000 0.000 0.282 140 G HA3 0.518 4.478 3.960 0.000 0.000 0.282 140 G C -1.893 172.814 174.900 -0.321 0.000 1.281 140 G CA -0.629 44.382 45.100 -0.149 0.000 0.877 140 G HN 0.862 nan 8.290 nan 0.000 0.494 141 F N 1.071 121.084 119.950 0.105 0.000 2.507 141 F HA 0.472 4.999 4.527 0.000 0.000 0.325 141 F C -0.093 175.835 175.800 0.213 0.000 1.116 141 F CA -0.622 57.459 58.000 0.135 0.000 0.930 141 F CB 2.121 41.187 39.000 0.110 0.000 1.146 141 F HN 0.220 nan 8.300 nan 0.000 0.447 142 D N 3.698 124.289 120.400 0.318 0.000 2.400 142 D HA 0.090 4.730 4.640 0.000 0.000 0.238 142 D C -2.054 174.371 176.300 0.208 0.000 1.157 142 D CA -1.293 52.860 54.000 0.254 0.000 0.889 142 D CB 0.474 41.378 40.800 0.173 0.000 1.199 142 D HN 0.211 nan 8.370 nan 0.000 0.436 143 P HA -0.023 nan 4.420 nan 0.000 0.218 143 P C -0.640 176.680 177.300 0.034 0.000 1.473 143 P CA 0.908 64.008 63.100 0.001 0.000 0.957 143 P CB -0.016 31.652 31.700 -0.053 0.000 1.772 144 D N -0.090 120.359 120.400 0.081 0.000 6.588 144 D HA -0.127 4.513 4.640 0.000 0.000 0.295 144 D C -1.123 175.267 176.300 0.149 0.000 2.143 144 D CA -0.281 53.790 54.000 0.119 0.000 1.663 144 D CB -0.671 40.223 40.800 0.157 0.000 1.101 144 D HN 0.224 nan 8.370 nan 0.000 0.951 145 E N -0.183 120.237 120.200 0.366 0.000 5.482 145 E HA -0.158 4.192 4.350 0.000 0.000 0.369 145 E C -2.418 174.322 176.600 0.235 0.000 1.136 145 E CA 0.304 56.880 56.400 0.293 0.000 1.145 145 E CB -0.195 29.601 29.700 0.160 0.000 0.781 145 E HN 0.295 nan 8.360 nan 0.000 0.338 146 P HA 0.002 nan 4.420 nan 0.000 0.266 146 P C -0.852 176.267 177.300 -0.303 0.000 1.195 146 P CA 0.479 63.267 63.100 -0.520 0.000 0.768 146 P CB 0.600 32.162 31.700 -0.230 0.000 0.838 147 K N 2.556 122.727 120.400 -0.382 0.000 2.324 147 K HA 0.586 4.906 4.320 0.000 0.000 0.253 147 K C -0.716 175.796 176.600 -0.147 0.000 0.932 147 K CA -0.967 55.220 56.287 -0.167 0.000 0.799 147 K CB 2.046 34.550 32.500 0.006 0.000 1.154 147 K HN 0.381 nan 8.250 nan 0.000 0.425 148 L N 3.175 124.284 121.223 -0.190 0.000 2.482 148 L HA 0.455 4.795 4.340 0.000 0.000 0.269 148 L C -1.925 174.832 176.870 -0.189 0.000 0.967 148 L CA -0.428 54.346 54.840 -0.110 0.000 0.851 148 L CB 1.077 43.085 42.059 -0.085 0.000 1.242 148 L HN 0.546 nan 8.230 nan 0.000 0.404 149 Y N 2.473 122.828 120.300 0.093 0.000 2.602 149 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 149 Y C -0.354 175.634 175.900 0.145 0.000 1.029 149 Y CA -0.497 57.711 58.100 0.181 0.000 1.080 149 Y CB 2.027 40.584 38.460 0.162 0.000 1.284 149 Y HN 0.579 nan 8.280 nan 0.000 0.485 150 Q N 1.295 121.334 119.800 0.398 0.000 2.359 150 Q HA 0.577 4.917 4.340 0.000 0.000 0.274 150 Q C -1.594 174.553 176.000 0.244 0.000 1.074 150 Q CA -0.746 55.176 55.803 0.199 0.000 0.810 150 Q CB 2.539 31.277 28.738 0.001 0.000 1.342 150 Q HN 0.862 nan 8.270 nan 0.000 0.427 151 T N -0.088 114.546 114.554 0.133 0.000 2.916 151 T HA 0.716 5.066 4.350 0.000 0.000 0.292 151 T C -0.688 174.051 174.700 0.065 0.000 1.055 151 T CA -0.716 61.456 62.100 0.119 0.000 1.009 151 T CB 1.937 70.825 68.868 0.033 0.000 1.118 151 T HN 0.671 nan 8.240 nan 0.000 0.497 152 E N 0.936 121.176 120.200 0.067 0.000 2.410 152 E HA 0.457 4.807 4.350 0.000 0.000 0.269 152 E C -2.537 174.089 176.600 0.043 0.000 0.937 152 E CA -2.568 53.862 56.400 0.050 0.000 0.793 152 E CB 1.321 31.055 29.700 0.058 0.000 1.314 152 E HN 0.211 nan 8.360 nan 0.000 0.447 153 P HA -0.297 nan 4.420 nan 0.000 0.217 153 P C 1.568 178.907 177.300 0.065 0.000 1.151 153 P CA 2.422 65.567 63.100 0.074 0.000 0.849 153 P CB 0.014 31.763 31.700 0.081 0.000 0.787 154 S N -1.869 113.860 115.700 0.048 0.000 2.419 154 S HA -0.030 4.440 4.470 0.000 0.000 0.235 154 S C 1.799 176.426 174.600 0.045 0.000 1.019 154 S CA 1.382 59.604 58.200 0.037 0.000 0.982 154 S CB -1.411 61.808 63.200 0.031 0.000 0.789 154 S HN 0.337 nan 8.310 nan 0.000 0.490 155 G N 0.367 109.197 108.800 0.051 0.000 2.179 155 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 155 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 155 G C 0.011 174.979 174.900 0.112 0.000 0.990 155 G CA -0.038 45.091 45.100 0.049 0.000 0.646 155 G HN 0.554 nan 8.290 nan 0.000 0.517 156 I N 1.158 121.800 120.570 0.119 0.000 2.581 156 I HA 0.573 4.743 4.170 0.000 0.000 0.288 156 I C 0.633 176.894 176.117 0.239 0.000 1.047 156 I CA -0.804 60.584 61.300 0.146 0.000 1.374 156 I CB 0.818 38.865 38.000 0.079 0.000 1.423 156 I HN 0.337 nan 8.210 nan 0.000 0.549 157 Y N 3.369 123.710 120.300 0.068 0.000 2.655 157 Y HA 0.816 5.366 4.550 0.000 0.000 0.336 157 Y C -0.850 175.157 175.900 0.178 0.000 1.154 157 Y CA -1.282 56.893 58.100 0.125 0.000 1.055 157 Y CB 1.256 39.761 38.460 0.075 0.000 1.295 157 Y HN 0.580 nan 8.280 nan 0.000 0.465 158 S N -0.306 115.560 115.700 0.277 0.000 2.633 158 S HA 0.562 5.032 4.470 0.000 0.000 0.271 158 S C -1.363 173.413 174.600 0.293 0.000 1.112 158 S CA -0.631 57.654 58.200 0.142 0.000 0.828 158 S CB 0.503 63.651 63.200 -0.086 0.000 1.086 158 S HN 1.507 nan 8.310 nan 0.000 0.461 159 S N -0.253 115.379 115.700 -0.114 0.000 2.617 159 S HA 0.846 5.316 4.470 0.000 0.000 0.283 159 S C -1.341 173.030 174.600 -0.381 0.000 1.189 159 S CA -0.602 57.333 58.200 -0.442 0.000 1.036 159 S CB 0.101 62.756 63.200 -0.907 0.000 1.014 159 S HN 0.756 nan 8.310 nan 0.000 0.522 160 W N -0.046 121.085 121.300 -0.281 0.000 2.950 160 W HA 0.524 5.184 4.660 -0.000 0.000 0.340 160 W C 0.996 177.370 176.519 -0.242 0.000 1.139 160 W CA -0.816 56.402 57.345 -0.213 0.000 1.188 160 W CB 1.626 30.985 29.460 -0.169 0.000 1.426 160 W HN 0.670 nan 8.180 nan 0.000 0.531 161 S N 1.096 116.766 115.700 -0.051 0.000 2.406 161 S HA 0.344 4.814 4.470 0.000 0.000 0.228 161 S C 0.409 174.780 174.600 -0.381 0.000 1.020 161 S CA 1.013 59.081 58.200 -0.220 0.000 0.965 161 S CB 0.001 63.006 63.200 -0.324 0.000 0.798 161 S HN 0.508 nan 8.310 nan 0.000 0.488 162 A N 0.452 123.104 122.820 -0.280 0.000 2.577 162 A HA 0.740 5.060 4.320 0.000 0.000 0.297 162 A C -1.247 176.277 177.584 -0.100 0.000 1.060 162 A CA -0.597 51.295 52.037 -0.242 0.000 0.697 162 A CB 1.557 20.297 19.000 -0.434 0.000 1.281 162 A HN 0.075 nan 8.150 nan 0.000 0.402 163 Q N -0.024 119.666 119.800 -0.183 0.000 2.575 163 Q HA 0.786 5.126 4.340 0.000 0.000 0.290 163 Q C -1.114 174.707 176.000 -0.299 0.000 0.963 163 Q CA 0.167 55.741 55.803 -0.382 0.000 0.783 163 Q CB 2.050 30.281 28.738 -0.844 0.000 1.467 163 Q HN 1.423 nan 8.270 nan 0.000 0.402 164 T N 1.789 116.148 114.554 -0.325 0.000 2.923 164 T HA 0.819 5.169 4.350 0.000 0.000 0.311 164 T C -1.381 173.184 174.700 -0.224 0.000 1.183 164 T CA -0.403 61.566 62.100 -0.219 0.000 1.020 164 T CB 0.593 69.377 68.868 -0.140 0.000 1.165 164 T HN 0.677 nan 8.240 nan 0.000 0.482 165 I N 0.362 120.830 120.570 -0.170 0.000 2.969 165 I HA 0.942 5.112 4.170 0.000 0.000 0.307 165 I C 0.258 176.313 176.117 -0.103 0.000 1.149 165 I CA -0.799 60.419 61.300 -0.135 0.000 1.008 165 I CB 1.802 39.730 38.000 -0.120 0.000 1.232 165 I HN 1.128 nan 8.210 nan 0.000 0.435 166 G N 3.108 111.864 108.800 -0.074 0.000 2.483 166 G HA2 -0.047 3.913 3.960 0.000 0.000 0.521 166 G HA3 -0.047 3.913 3.960 0.000 0.000 0.521 166 G C -0.681 174.187 174.900 -0.054 0.000 1.278 166 G CA -0.504 44.559 45.100 -0.063 0.000 0.965 166 G HN 1.226 nan 8.290 nan 0.000 0.504 167 R N 0.226 120.697 120.500 -0.049 0.000 2.570 167 R HA 0.369 4.709 4.340 0.000 0.000 0.277 167 R C 0.746 177.019 176.300 -0.045 0.000 1.039 167 R CA 0.778 56.854 56.100 -0.041 0.000 1.065 167 R CB -0.339 29.939 30.300 -0.038 0.000 0.964 167 R HN 1.064 nan 8.270 nan 0.000 0.428 168 N N 0.137 118.815 118.700 -0.036 0.000 2.828 168 N HA -0.278 4.462 4.740 0.000 0.000 0.248 168 N C 0.509 175.996 175.510 -0.039 0.000 1.044 168 N CA 1.036 54.065 53.050 -0.034 0.000 0.851 168 N CB -0.885 37.579 38.487 -0.039 0.000 1.136 168 N HN 0.873 nan 8.380 nan 0.000 0.572 169 S N -0.388 115.284 115.700 -0.048 0.000 2.469 169 S HA -0.128 4.342 4.470 0.000 0.000 0.238 169 S C 1.627 176.202 174.600 -0.041 0.000 0.998 169 S CA 1.200 59.364 58.200 -0.060 0.000 0.957 169 S CB 0.057 63.208 63.200 -0.081 0.000 0.764 169 S HN 0.306 nan 8.310 nan 0.000 0.514 170 K N 1.403 121.789 120.400 -0.023 0.000 2.025 170 K HA 0.023 4.343 4.320 0.000 0.000 0.207 170 K C 2.279 178.886 176.600 0.012 0.000 1.049 170 K CA 1.842 58.126 56.287 -0.004 0.000 0.933 170 K CB -0.933 31.568 32.500 0.002 0.000 0.714 170 K HN 0.429 nan 8.250 nan 0.000 0.438 171 T N 0.081 114.640 114.554 0.008 0.000 2.569 171 T HA -0.177 4.173 4.350 0.000 0.000 0.263 171 T C 1.698 176.429 174.700 0.051 0.000 1.074 171 T CA 1.735 63.850 62.100 0.025 0.000 1.176 171 T CB -0.644 68.226 68.868 0.003 0.000 0.863 171 T HN 0.128 nan 8.240 nan 0.000 0.410 172 V N 1.829 121.751 119.914 0.014 0.000 2.660 172 V HA -0.185 3.935 4.120 0.000 0.000 0.257 172 V C 2.456 178.611 176.094 0.102 0.000 1.088 172 V CA 2.201 64.518 62.300 0.028 0.000 1.106 172 V CB -0.608 31.182 31.823 -0.056 0.000 0.686 172 V HN 0.391 nan 8.190 nan 0.000 0.481 173 R N -0.600 119.931 120.500 0.053 0.000 2.075 173 R HA -0.133 4.207 4.340 0.000 0.000 0.226 173 R C 2.264 178.619 176.300 0.091 0.000 1.114 173 R CA 1.683 57.811 56.100 0.047 0.000 0.972 173 R CB -0.261 30.037 30.300 -0.002 0.000 0.869 173 R HN 0.516 nan 8.270 nan 0.000 0.437 174 E N 0.271 120.526 120.200 0.092 0.000 2.070 174 E HA -0.217 4.133 4.350 0.000 0.000 0.197 174 E C 1.477 178.144 176.600 0.111 0.000 1.004 174 E CA 1.624 58.076 56.400 0.087 0.000 0.805 174 E CB -0.444 29.303 29.700 0.078 0.000 0.744 174 E HN 0.340 nan 8.360 nan 0.000 0.451 175 F N 0.844 120.804 119.950 0.016 0.000 2.043 175 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 175 F C 1.865 177.689 175.800 0.041 0.000 1.118 175 F CA 1.773 59.787 58.000 0.024 0.000 1.202 175 F CB -0.439 38.570 39.000 0.015 0.000 0.965 175 F HN -0.001 nan 8.300 nan 0.000 0.482 176 L N 0.090 121.439 121.223 0.210 0.000 2.079 176 L HA -0.242 4.098 4.340 0.000 0.000 0.210 176 L C 2.367 179.260 176.870 0.038 0.000 1.081 176 L CA 1.859 56.766 54.840 0.113 0.000 0.752 176 L CB -0.966 41.186 42.059 0.154 0.000 0.896 176 L HN 0.286 nan 8.230 nan 0.000 0.433 177 E N 0.641 120.864 120.200 0.039 0.000 2.204 177 E HA -0.174 4.176 4.350 0.000 0.000 0.195 177 E C 1.007 177.611 176.600 0.006 0.000 0.990 177 E CA 0.879 57.303 56.400 0.041 0.000 0.821 177 E CB 0.033 29.761 29.700 0.047 0.000 0.750 177 E HN 0.466 nan 8.360 nan 0.000 0.477 178 K N -0.045 120.318 120.400 -0.061 0.000 3.174 178 K HA 0.239 4.559 4.320 0.000 0.000 0.207 178 K C -0.025 176.454 176.600 -0.203 0.000 1.190 178 K CA -0.117 56.115 56.287 -0.093 0.000 1.054 178 K CB 0.521 32.976 32.500 -0.075 0.000 1.154 178 K HN -0.115 nan 8.250 nan 0.000 0.495 179 N N -0.050 118.537 118.700 -0.188 0.000 1.856 179 N HA 0.018 4.758 4.740 0.000 0.000 0.223 179 N C -1.466 174.000 175.510 -0.074 0.000 1.438 179 N CA -0.102 52.788 53.050 -0.267 0.000 0.693 179 N CB 0.468 38.511 38.487 -0.740 0.000 1.051 179 N HN 0.331 nan 8.380 nan 0.000 0.563 183 P HA 0.076 nan 4.420 nan 0.000 0.225 183 P C 0.652 177.960 177.300 0.014 0.000 1.054 183 P CA 0.641 63.725 63.100 -0.027 0.000 1.244 183 P CB -0.420 31.299 31.700 0.033 0.000 1.310 184 A N 2.452 125.274 122.820 0.003 0.000 2.259 184 A HA -0.012 4.308 4.320 0.000 0.000 0.212 184 A C 0.852 178.457 177.584 0.035 0.000 1.178 184 A CA 1.174 53.223 52.037 0.020 0.000 0.734 184 A CB -0.353 18.651 19.000 0.007 0.000 0.774 184 A HN 0.386 nan 8.150 nan 0.000 0.481 185 T N -1.936 112.646 114.554 0.046 0.000 2.933 185 T HA 0.317 4.667 4.350 0.000 0.000 0.305 185 T C 1.134 175.881 174.700 0.079 0.000 1.092 185 T CA -0.426 61.709 62.100 0.057 0.000 1.008 185 T CB 1.929 70.828 68.868 0.052 0.000 1.102 185 T HN -0.119 nan 8.240 nan 0.000 0.469 186 V N 2.090 122.053 119.914 0.082 0.000 2.324 186 V HA -0.195 3.925 4.120 0.000 0.000 0.250 186 V C 2.509 178.676 176.094 0.123 0.000 1.060 186 V CA 2.319 64.675 62.300 0.093 0.000 1.042 186 V CB -0.412 31.462 31.823 0.085 0.000 0.650 186 V HN 0.966 nan 8.190 nan 0.000 0.450 187 E N 0.573 120.862 120.200 0.150 0.000 2.047 187 E HA -0.271 4.079 4.350 0.000 0.000 0.191 187 E C 2.197 178.952 176.600 0.258 0.000 0.987 187 E CA 1.551 58.101 56.400 0.251 0.000 0.799 187 E CB -0.119 29.675 29.700 0.158 0.000 0.752 187 E HN 0.884 nan 8.360 nan 0.000 0.449 188 E N -0.198 120.091 120.200 0.148 0.000 2.418 188 E HA -0.124 4.226 4.350 0.000 0.000 0.197 188 E C 2.067 178.739 176.600 0.120 0.000 1.026 188 E CA 0.771 57.246 56.400 0.126 0.000 0.862 188 E CB -0.191 29.551 29.700 0.070 0.000 0.799 188 E HN 0.234 nan 8.360 nan 0.000 0.518 189 C N 0.071 119.439 119.300 0.113 0.000 2.519 189 C HA 0.120 4.580 4.460 0.000 0.000 0.281 189 C C 2.441 177.476 174.990 0.075 0.000 1.331 189 C CA 0.195 59.273 59.018 0.100 0.000 1.725 189 C CB -0.532 27.266 27.740 0.097 0.000 2.079 189 C HN 0.377 nan 8.230 nan 0.000 0.496 190 V N 1.343 121.280 119.914 0.038 0.000 2.809 190 V HA -0.136 3.984 4.120 0.000 0.000 0.256 190 V C 2.527 178.542 176.094 -0.133 0.000 1.080 190 V CA 1.994 64.215 62.300 -0.132 0.000 1.102 190 V CB -0.828 30.782 31.823 -0.355 0.000 0.705 190 V HN 0.590 nan 8.190 nan 0.000 0.475 191 K N 0.135 120.615 120.400 0.133 0.000 2.007 191 K HA -0.136 4.184 4.320 0.000 0.000 0.206 191 K C 2.180 178.876 176.600 0.159 0.000 1.047 191 K CA 1.247 57.689 56.287 0.258 0.000 0.937 191 K CB -0.199 32.486 32.500 0.307 0.000 0.718 191 K HN 0.324 nan 8.250 nan 0.000 0.438 192 L N 1.618 122.939 121.223 0.163 0.000 2.079 192 L HA -0.167 4.173 4.340 0.000 0.000 0.210 192 L C 1.941 178.927 176.870 0.194 0.000 1.081 192 L CA 1.951 56.923 54.840 0.220 0.000 0.752 192 L CB -0.794 41.392 42.059 0.211 0.000 0.896 192 L HN 0.217 nan 8.230 nan 0.000 0.433 193 T N -1.202 113.407 114.554 0.093 0.000 2.674 193 T HA -0.157 4.193 4.350 0.000 0.000 0.265 193 T C 1.935 176.608 174.700 -0.045 0.000 1.039 193 T CA 1.790 63.902 62.100 0.021 0.000 1.150 193 T CB -0.398 68.453 68.868 -0.029 0.000 0.864 193 T HN 0.211 nan 8.240 nan 0.000 0.427 194 V N 1.498 121.377 119.914 -0.058 0.000 2.407 194 V HA -0.187 3.933 4.120 0.000 0.000 0.248 194 V C 2.592 178.627 176.094 -0.098 0.000 1.055 194 V CA 1.601 63.856 62.300 -0.075 0.000 1.049 194 V CB -0.663 31.135 31.823 -0.042 0.000 0.662 194 V HN 0.367 nan 8.190 nan 0.000 0.455 195 R N 0.879 121.340 120.500 -0.065 0.000 2.083 195 R HA -0.171 4.169 4.340 0.000 0.000 0.237 195 R C 2.678 178.592 176.300 -0.642 0.000 1.137 195 R CA 1.907 57.908 56.100 -0.165 0.000 0.951 195 R CB -0.592 29.785 30.300 0.128 0.000 0.851 195 R HN 0.724 nan 8.270 nan 0.000 0.434 196 S N 0.833 116.104 115.700 -0.714 0.000 2.382 196 S HA -0.103 4.367 4.470 0.000 0.000 0.228 196 S C 2.057 176.374 174.600 -0.471 0.000 1.027 196 S CA 0.933 58.580 58.200 -0.922 0.000 0.991 196 S CB -0.423 62.627 63.200 -0.251 0.000 0.823 196 S HN 0.226 nan 8.310 nan 0.000 0.469 197 L N 0.561 121.615 121.223 -0.281 0.000 2.109 197 L HA 0.087 4.427 4.340 0.000 0.000 0.207 197 L C 2.524 179.287 176.870 -0.179 0.000 1.086 197 L CA 0.854 55.580 54.840 -0.189 0.000 0.760 197 L CB -0.525 41.453 42.059 -0.136 0.000 0.910 197 L HN 0.307 nan 8.230 nan 0.000 0.437 198 L N -0.514 120.593 121.223 -0.193 0.000 2.191 198 L HA -0.173 4.167 4.340 0.000 0.000 0.212 198 L C 2.435 179.216 176.870 -0.150 0.000 1.103 198 L CA 0.720 55.474 54.840 -0.142 0.000 0.769 198 L CB -0.450 41.541 42.059 -0.114 0.000 0.908 198 L HN 0.266 nan 8.230 nan 0.000 0.438 199 E N -0.413 119.649 120.200 -0.231 0.000 2.401 199 E HA -0.132 4.218 4.350 0.000 0.000 0.199 199 E C 1.727 178.262 176.600 -0.108 0.000 1.023 199 E CA 0.992 57.285 56.400 -0.178 0.000 0.859 199 E CB 0.277 29.822 29.700 -0.257 0.000 0.780 199 E HN 0.400 nan 8.360 nan 0.000 0.523 200 V N -1.172 118.676 119.914 -0.111 0.000 3.294 200 V HA -0.037 4.083 4.120 0.000 0.000 0.255 200 V C 1.944 177.996 176.094 -0.069 0.000 1.528 200 V CA 0.186 62.439 62.300 -0.078 0.000 1.086 200 V CB 0.660 32.437 31.823 -0.078 0.000 0.906 200 V HN -0.059 nan 8.190 nan 0.000 0.433 201 V N -0.020 119.847 119.914 -0.078 0.000 2.594 201 V HA -0.115 4.005 4.120 0.000 0.000 0.253 201 V C 0.825 176.889 176.094 -0.050 0.000 1.069 201 V CA 1.083 63.344 62.300 -0.065 0.000 1.082 201 V CB -0.717 31.065 31.823 -0.069 0.000 0.680 201 V HN 0.781 nan 8.190 nan 0.000 0.469 202 Q N 0.205 119.976 119.800 -0.049 0.000 2.416 202 Q HA -0.158 4.182 4.340 0.000 0.000 0.353 202 Q C 0.405 176.387 176.000 -0.030 0.000 1.408 202 Q CA 1.152 56.934 55.803 -0.036 0.000 0.939 202 Q CB -2.331 26.389 28.738 -0.030 0.000 1.112 202 Q HN 0.722 nan 8.270 nan 0.000 0.321 207 A N 1.678 124.490 122.820 -0.013 0.000 1.902 207 A HA 0.030 4.350 4.320 0.000 0.000 0.217 207 A C 2.133 179.710 177.584 -0.011 0.000 1.181 207 A CA 2.152 54.185 52.037 -0.006 0.000 0.623 207 A CB -0.093 18.909 19.000 0.003 0.000 0.818 207 A HN 0.834 nan 8.150 nan 0.000 0.443 208 K N -0.668 119.724 120.400 -0.012 0.000 2.404 208 K HA 0.170 4.490 4.320 0.000 0.000 0.194 208 K C 0.565 177.152 176.600 -0.022 0.000 1.023 208 K CA 0.767 57.046 56.287 -0.014 0.000 1.094 208 K CB -0.018 32.476 32.500 -0.010 0.000 0.841 208 K HN 0.299 nan 8.250 nan 0.000 0.523 209 N N 0.391 119.074 118.700 -0.028 0.000 2.236 209 N HA 0.194 4.934 4.740 0.000 0.000 0.196 209 N C -0.546 174.935 175.510 -0.048 0.000 1.114 209 N CA 0.153 53.181 53.050 -0.037 0.000 0.859 209 N CB 0.830 39.295 38.487 -0.037 0.000 0.982 209 N HN 0.238 nan 8.380 nan 0.000 0.493 210 I N 1.734 122.277 120.570 -0.046 0.000 2.436 210 I HA 0.202 4.372 4.170 0.000 0.000 0.289 210 I C -0.519 175.565 176.117 -0.055 0.000 1.010 210 I CA -0.720 60.545 61.300 -0.058 0.000 1.098 210 I CB 1.783 39.748 38.000 -0.060 0.000 1.266 210 I HN -0.033 nan 8.210 nan 0.000 0.434 211 E N 7.134 127.295 120.200 -0.065 0.000 2.238 211 E HA 0.701 5.051 4.350 0.000 0.000 0.267 211 E C -1.396 175.160 176.600 -0.073 0.000 0.887 211 E CA -0.860 55.505 56.400 -0.060 0.000 0.769 211 E CB 2.864 32.533 29.700 -0.051 0.000 1.187 211 E HN 0.249 nan 8.360 nan 0.000 0.416 212 I N 1.548 122.074 120.570 -0.074 0.000 2.785 212 I HA 0.430 4.600 4.170 0.000 0.000 0.302 212 I C -0.569 175.513 176.117 -0.058 0.000 1.069 212 I CA -0.726 60.523 61.300 -0.085 0.000 1.045 212 I CB 2.156 40.074 38.000 -0.138 0.000 1.236 212 I HN 0.672 nan 8.210 nan 0.000 0.429 213 T N 4.002 118.528 114.554 -0.047 0.000 2.991 213 T HA 0.495 4.845 4.350 0.000 0.000 0.303 213 T C -0.564 174.132 174.700 -0.007 0.000 1.015 213 T CA -0.377 61.711 62.100 -0.020 0.000 1.007 213 T CB 2.134 70.996 68.868 -0.011 0.000 1.034 213 T HN 0.196 nan 8.240 nan 0.000 0.446 214 V N 3.391 123.312 119.914 0.011 0.000 2.472 214 V HA 0.682 4.802 4.120 0.000 0.000 0.290 214 V C -0.150 175.989 176.094 0.074 0.000 1.037 214 V CA -0.742 61.581 62.300 0.038 0.000 0.908 214 V CB 1.789 33.635 31.823 0.039 0.000 0.985 214 V HN 0.656 nan 8.190 nan 0.000 0.454 215 V N 5.983 125.968 119.914 0.119 0.000 2.487 215 V HA 0.616 4.736 4.120 0.000 0.000 0.298 215 V C -0.383 175.910 176.094 0.333 0.000 1.028 215 V CA -0.437 61.978 62.300 0.191 0.000 0.860 215 V CB 1.599 33.526 31.823 0.174 0.000 0.991 215 V HN 0.968 nan 8.190 nan 0.000 0.427 216 K N 6.155 126.695 120.400 0.233 0.000 2.340 216 K HA 0.626 4.946 4.320 0.000 0.000 0.244 216 K C -2.751 173.710 176.600 -0.232 0.000 0.973 216 K CA -2.031 54.284 56.287 0.048 0.000 0.828 216 K CB 2.039 34.526 32.500 -0.021 0.000 1.226 216 K HN 0.393 nan 8.250 nan 0.000 0.437 217 P HA -0.090 nan 4.420 nan 0.000 0.269 217 P C -1.153 176.001 177.300 -0.244 0.000 1.211 217 P CA 0.565 63.168 63.100 -0.829 0.000 0.781 217 P CB 0.222 31.438 31.700 -0.807 0.000 0.877 218 D N 0.575 120.916 120.400 -0.098 0.000 2.760 218 D HA -0.143 4.497 4.640 0.000 0.000 0.244 218 D C -0.482 175.831 176.300 0.021 0.000 1.123 218 D CA 1.298 55.282 54.000 -0.025 0.000 0.719 218 D CB -2.323 38.445 40.800 -0.053 0.000 1.045 218 D HN 0.392 nan 8.370 nan 0.000 0.426 219 S N -1.031 114.728 115.700 0.097 0.000 3.614 219 S HA -0.256 4.214 4.470 0.000 0.000 0.360 219 S C 0.040 174.688 174.600 0.079 0.000 1.023 219 S CA 0.892 59.163 58.200 0.118 0.000 1.114 219 S CB -0.533 62.719 63.200 0.087 0.000 0.907 219 S HN 0.585 nan 8.310 nan 0.000 0.470 220 D N 1.208 121.651 120.400 0.072 0.000 2.493 220 D HA 0.536 5.176 4.640 0.000 0.000 0.235 220 D C -0.235 176.110 176.300 0.075 0.000 1.117 220 D CA -0.223 53.808 54.000 0.051 0.000 0.930 220 D CB 0.092 40.903 40.800 0.017 0.000 1.010 220 D HN 0.461 nan 8.370 nan 0.000 0.514 221 I N 2.766 123.378 120.570 0.069 0.000 2.406 221 I HA 0.435 4.605 4.170 0.000 0.000 0.290 221 I C -0.624 175.521 176.117 0.046 0.000 0.999 221 I CA -1.084 60.255 61.300 0.066 0.000 1.124 221 I CB 2.255 40.295 38.000 0.067 0.000 1.289 221 I HN 0.007 nan 8.210 nan 0.000 0.441 222 V N 5.526 125.464 119.914 0.040 0.000 2.932 222 V HA 0.811 4.931 4.120 0.000 0.000 0.307 222 V C -1.109 174.996 176.094 0.019 0.000 1.147 222 V CA -0.288 62.030 62.300 0.029 0.000 0.951 222 V CB 2.102 33.943 31.823 0.029 0.000 1.031 222 V HN 0.789 nan 8.190 nan 0.000 0.426 223 A N 6.301 129.129 122.820 0.013 0.000 2.288 223 A HA 0.815 5.135 4.320 0.000 0.000 0.320 223 A C -0.777 176.808 177.584 0.002 0.000 1.217 223 A CA -0.519 51.519 52.037 0.002 0.000 0.840 223 A CB 0.736 19.737 19.000 0.001 0.000 1.179 223 A HN 0.858 nan 8.150 nan 0.000 0.504 224 L N 1.839 123.057 121.223 -0.008 0.000 2.476 224 L HA 0.322 4.662 4.340 0.000 0.000 0.264 224 L C 1.311 178.182 176.870 0.003 0.000 1.224 224 L CA 0.752 55.592 54.840 -0.000 0.000 0.821 224 L CB 0.443 42.489 42.059 -0.021 0.000 1.101 224 L HN 0.820 nan 8.230 nan 0.000 0.488 225 S N -0.900 114.810 115.700 0.017 0.000 2.690 225 S HA 0.414 4.884 4.470 0.000 0.000 0.291 225 S C 1.090 175.702 174.600 0.019 0.000 1.138 225 S CA -0.300 57.909 58.200 0.015 0.000 1.013 225 S CB 1.348 64.560 63.200 0.019 0.000 1.053 225 S HN 0.504 nan 8.310 nan 0.000 0.539 226 S N 1.587 117.295 115.700 0.013 0.000 2.393 226 S HA -0.258 4.212 4.470 0.000 0.000 0.235 226 S C 1.734 176.352 174.600 0.030 0.000 1.061 226 S CA 2.377 60.586 58.200 0.015 0.000 1.129 226 S CB -0.924 62.282 63.200 0.010 0.000 1.011 226 S HN 0.876 nan 8.310 nan 0.000 0.436 227 E N 1.329 121.548 120.200 0.032 0.000 2.021 227 E HA -0.191 4.159 4.350 0.000 0.000 0.200 227 E C 2.090 178.732 176.600 0.070 0.000 1.015 227 E CA 1.612 58.036 56.400 0.040 0.000 0.824 227 E CB -0.505 29.213 29.700 0.031 0.000 0.762 227 E HN 0.612 nan 8.360 nan 0.000 0.454 228 E N 0.225 120.475 120.200 0.082 0.000 2.136 228 E HA -0.239 4.111 4.350 0.000 0.000 0.202 228 E C 2.206 178.957 176.600 0.253 0.000 1.019 228 E CA 1.434 57.922 56.400 0.147 0.000 0.819 228 E CB -0.365 29.410 29.700 0.126 0.000 0.739 228 E HN 0.328 nan 8.360 nan 0.000 0.458 229 I N 0.858 121.515 120.570 0.144 0.000 2.277 229 I HA -0.193 3.977 4.170 0.000 0.000 0.243 229 I C 2.316 178.524 176.117 0.152 0.000 1.094 229 I CA 0.752 62.125 61.300 0.122 0.000 1.393 229 I CB -0.293 37.714 38.000 0.011 0.000 1.078 229 I HN 0.058 nan 8.210 nan 0.000 0.417 230 N N 1.004 119.760 118.700 0.093 0.000 2.192 230 N HA -0.229 4.511 4.740 0.000 0.000 0.188 230 N C 1.865 177.420 175.510 0.076 0.000 1.013 230 N CA 1.482 54.572 53.050 0.066 0.000 0.863 230 N CB 0.004 38.515 38.487 0.039 0.000 0.990 230 N HN 0.362 nan 8.380 nan 0.000 0.430 231 Q N -1.366 118.490 119.800 0.093 0.000 2.046 231 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 231 Q C 1.573 177.583 176.000 0.017 0.000 0.975 231 Q CA 1.458 57.279 55.803 0.030 0.000 0.836 231 Q CB -0.262 28.469 28.738 -0.013 0.000 0.896 231 Q HN 0.536 nan 8.270 nan 0.000 0.428 232 Y N 0.245 120.546 120.300 0.003 0.000 2.207 232 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 232 Y C 2.357 178.258 175.900 0.001 0.000 1.156 232 Y CA 1.066 59.169 58.100 0.005 0.000 1.182 232 Y CB -0.444 38.019 38.460 0.005 0.000 0.979 232 Y HN -0.076 nan 8.280 nan 0.000 0.521 233 V N -0.871 119.138 119.914 0.158 0.000 2.287 233 V HA -0.337 3.783 4.120 0.000 0.000 0.248 233 V C 2.181 178.303 176.094 0.046 0.000 1.053 233 V CA 2.332 64.679 62.300 0.078 0.000 1.027 233 V CB -1.269 30.584 31.823 0.049 0.000 0.646 233 V HN 0.421 nan 8.190 nan 0.000 0.447 234 T N -0.423 114.151 114.554 0.033 0.000 2.569 234 T HA -0.346 4.004 4.350 0.000 0.000 0.263 234 T C 1.937 176.639 174.700 0.003 0.000 1.074 234 T CA 2.122 64.229 62.100 0.011 0.000 1.176 234 T CB -0.421 68.447 68.868 0.000 0.000 0.863 234 T HN 0.539 nan 8.240 nan 0.000 0.410 235 Q N 0.181 119.973 119.800 -0.015 0.000 2.268 235 Q HA -0.140 4.200 4.340 0.000 0.000 0.210 235 Q C 2.184 178.186 176.000 0.004 0.000 0.988 235 Q CA 1.324 57.112 55.803 -0.024 0.000 0.883 235 Q CB -0.340 28.355 28.738 -0.072 0.000 0.911 235 Q HN 0.598 nan 8.270 nan 0.000 0.430 236 I N 0.016 120.603 120.570 0.027 0.000 2.406 236 I HA -0.177 3.993 4.170 0.000 0.000 0.249 236 I C 1.831 177.967 176.117 0.032 0.000 1.122 236 I CA 0.849 62.175 61.300 0.044 0.000 1.431 236 I CB -0.165 37.873 38.000 0.063 0.000 1.087 236 I HN 0.194 nan 8.210 nan 0.000 0.424 237 E N 0.579 120.793 120.200 0.023 0.000 2.338 237 E HA -0.215 4.135 4.350 0.000 0.000 0.197 237 E C 2.032 178.640 176.600 0.014 0.000 1.007 237 E CA 0.755 57.165 56.400 0.017 0.000 0.849 237 E CB 0.031 29.738 29.700 0.011 0.000 0.774 237 E HN 0.589 nan 8.360 nan 0.000 0.506 238 Q N 0.292 120.099 119.800 0.012 0.000 2.123 238 Q HA -0.106 4.234 4.340 0.000 0.000 0.196 238 Q C 1.915 177.923 176.000 0.012 0.000 0.958 238 Q CA 0.576 56.384 55.803 0.008 0.000 0.841 238 Q CB 0.180 28.919 28.738 0.002 0.000 0.915 238 Q HN 0.191 nan 8.270 nan 0.000 0.455 239 E N 1.522 121.733 120.200 0.017 0.000 2.114 239 E HA -0.228 4.122 4.350 0.000 0.000 0.199 239 E C 1.697 178.312 176.600 0.024 0.000 1.008 239 E CA 1.320 57.733 56.400 0.023 0.000 0.810 239 E CB -0.116 29.605 29.700 0.035 0.000 0.739 239 E HN 0.369 nan 8.360 nan 0.000 0.456 240 K N 0.775 121.191 120.400 0.026 0.000 1.980 240 K HA -0.106 4.214 4.320 0.000 0.000 0.208 240 K C 2.422 179.033 176.600 0.018 0.000 1.043 240 K CA 1.137 57.440 56.287 0.025 0.000 0.938 240 K CB -0.222 32.294 32.500 0.026 0.000 0.724 240 K HN 0.091 nan 8.250 nan 0.000 0.438 241 Q N 1.189 120.998 119.800 0.014 0.000 2.152 241 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 241 Q C 0.417 176.422 176.000 0.009 0.000 0.985 241 Q CA 1.254 57.063 55.803 0.010 0.000 0.863 241 Q CB -0.098 28.645 28.738 0.007 0.000 0.904 241 Q HN 0.343 nan 8.270 nan 0.000 0.422 242 E N 1.159 121.364 120.200 0.009 0.000 2.975 242 E HA 0.003 4.353 4.350 0.000 0.000 0.301 242 E C -0.183 176.422 176.600 0.009 0.000 1.554 242 E CA -0.031 56.373 56.400 0.007 0.000 1.716 242 E CB -0.105 29.599 29.700 0.006 0.000 1.365 242 E HN 0.177 nan 8.360 nan 0.000 0.469 243 Q N 0.000 119.806 119.800 0.009 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