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 3gpt_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 0.000 174.946 174.900 0.076 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 Y N 3.802 124.090 120.300 -0.020 0.000 2.537 8 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 8 Y C 0.142 176.024 175.900 -0.029 0.000 1.066 8 Y CA -0.100 57.987 58.100 -0.022 0.000 1.357 8 Y CB 1.019 39.466 38.460 -0.021 0.000 1.175 8 Y HN 0.275 nan 8.280 nan 0.000 0.525 9 D N 4.509 124.621 120.400 -0.480 0.000 2.760 9 D HA 0.082 4.722 4.640 0.000 0.000 0.314 9 D C -0.139 175.894 176.300 -0.446 0.000 1.464 9 D CA -0.400 53.380 54.000 -0.367 0.000 0.797 9 D CB -0.138 40.552 40.800 -0.183 0.000 1.149 9 D HN 0.340 nan 8.370 nan 0.000 0.455 10 R N 0.852 120.874 120.500 -0.797 0.000 2.570 10 R HA 0.387 4.727 4.340 0.000 0.000 0.277 10 R C -0.174 175.972 176.300 -0.257 0.000 1.039 10 R CA -0.011 55.799 56.100 -0.483 0.000 1.065 10 R CB 0.831 30.827 30.300 -0.506 0.000 0.964 10 R HN 0.264 nan 8.270 nan 0.000 0.428 11 A N 6.213 128.945 122.820 -0.146 0.000 2.457 11 A HA 0.149 4.469 4.320 0.000 0.000 0.298 11 A C 1.258 178.810 177.584 -0.053 0.000 1.288 11 A CA -0.194 51.789 52.037 -0.090 0.000 0.956 11 A CB -0.024 18.939 19.000 -0.063 0.000 1.135 11 A HN 0.836 nan 8.150 nan 0.000 0.535 12 L N 1.709 122.909 121.223 -0.038 0.000 2.354 12 L HA 0.032 4.372 4.340 0.000 0.000 0.212 12 L C 1.661 178.519 176.870 -0.019 0.000 1.091 12 L CA 0.451 55.291 54.840 0.001 0.000 0.828 12 L CB -0.162 41.919 42.059 0.037 0.000 0.973 12 L HN 0.646 nan 8.230 nan 0.000 0.461 13 S N -0.475 115.192 115.700 -0.055 0.000 3.339 13 S HA 0.033 4.503 4.470 0.000 0.000 0.221 13 S C -0.018 174.488 174.600 -0.157 0.000 1.059 13 S CA -0.312 57.825 58.200 -0.105 0.000 1.365 13 S CB 0.165 63.301 63.200 -0.107 0.000 1.065 13 S HN 0.401 nan 8.310 nan 0.000 0.618 14 D N 1.291 121.786 120.400 0.158 0.000 2.907 14 D HA -0.014 4.626 4.640 0.000 0.000 0.220 14 D C -0.712 175.813 176.300 0.375 0.000 1.098 14 D CA 0.698 54.777 54.000 0.132 0.000 1.286 14 D CB -1.336 39.476 40.800 0.019 0.000 1.188 14 D HN 0.137 nan 8.370 nan 0.000 0.446 15 F N -0.298 119.603 119.950 -0.081 0.000 2.608 15 F HA 0.342 4.870 4.527 0.000 0.000 0.309 15 F C 0.247 175.966 175.800 -0.134 0.000 1.103 15 F CA -1.115 56.813 58.000 -0.120 0.000 0.954 15 F CB 1.815 40.762 39.000 -0.089 0.000 1.267 15 F HN -0.022 nan 8.300 nan 0.000 0.444 16 S N 0.866 116.551 115.700 -0.025 0.000 2.681 16 S HA 0.548 5.018 4.470 0.000 0.000 0.299 16 S C -2.376 172.199 174.600 -0.041 0.000 1.113 16 S CA -1.608 56.550 58.200 -0.069 0.000 1.013 16 S CB 1.823 64.854 63.200 -0.280 0.000 1.076 16 S HN 0.369 nan 8.310 nan 0.000 0.534 17 P HA -0.144 nan 4.420 nan 0.000 0.228 17 P C 0.715 177.965 177.300 -0.083 0.000 1.143 17 P CA 0.913 63.995 63.100 -0.031 0.000 0.771 17 P CB -0.324 31.376 31.700 0.001 0.000 0.764 18 E N 0.094 120.240 120.200 -0.089 0.000 2.518 18 E HA -0.300 4.050 4.350 0.000 0.000 0.245 18 E C 1.206 177.702 176.600 -0.175 0.000 1.261 18 E CA 0.621 56.962 56.400 -0.098 0.000 0.993 18 E CB -1.398 28.255 29.700 -0.078 0.000 0.923 18 E HN 0.367 nan 8.360 nan 0.000 0.621 19 G N 0.298 109.004 108.800 -0.155 0.000 2.269 19 G HA2 -0.328 3.633 3.960 0.000 0.000 0.277 19 G HA3 -0.328 3.633 3.960 0.000 0.000 0.277 19 G C -0.195 174.842 174.900 0.228 0.000 1.008 19 G CA 1.090 46.215 45.100 0.041 0.000 0.774 19 G HN 0.676 nan 8.290 nan 0.000 0.511 20 H N -1.298 117.703 119.070 -0.115 0.000 2.533 20 H HA 0.550 5.106 4.556 0.000 0.000 0.343 20 H C -0.192 174.826 175.328 -0.515 0.000 1.160 20 H CA -1.424 54.437 56.048 -0.313 0.000 1.218 20 H CB 1.491 30.957 29.762 -0.493 0.000 1.566 20 H HN 0.022 nan 8.280 nan 0.000 0.522 21 I N 3.370 123.732 120.570 -0.348 0.000 2.347 21 I HA -0.016 4.154 4.170 0.000 0.000 0.283 21 I C 0.209 176.115 176.117 -0.351 0.000 1.058 21 I CA -0.374 60.675 61.300 -0.418 0.000 1.202 21 I CB -0.673 37.089 38.000 -0.397 0.000 1.386 21 I HN 0.631 nan 8.210 nan 0.000 0.475 22 F N 2.574 122.359 119.950 -0.275 0.000 2.161 22 F HA -0.188 4.339 4.527 0.000 0.000 0.300 22 F C 2.323 177.664 175.800 -0.764 0.000 1.089 22 F CA 1.369 59.003 58.000 -0.609 0.000 1.282 22 F CB -0.419 38.207 39.000 -0.622 0.000 1.010 22 F HN 0.453 nan 8.300 nan 0.000 0.485 23 Q N -0.027 119.646 119.800 -0.212 0.000 2.170 23 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 23 Q C 2.575 178.544 176.000 -0.051 0.000 0.976 23 Q CA 1.124 56.872 55.803 -0.092 0.000 0.858 23 Q CB -0.736 27.990 28.738 -0.020 0.000 0.907 23 Q HN 0.324 nan 8.270 nan 0.000 0.433 24 V N 0.366 120.226 119.914 -0.090 0.000 2.407 24 V HA -0.184 3.937 4.120 0.000 0.000 0.245 24 V C 2.135 178.220 176.094 -0.016 0.000 1.041 24 V CA 1.536 63.811 62.300 -0.042 0.000 1.040 24 V CB -0.372 31.408 31.823 -0.072 0.000 0.671 24 V HN 0.258 nan 8.190 nan 0.000 0.455 25 E N -0.374 119.787 120.200 -0.065 0.000 2.058 25 E HA -0.211 4.139 4.350 0.000 0.000 0.194 25 E C 2.124 178.835 176.600 0.184 0.000 0.997 25 E CA 1.629 58.038 56.400 0.014 0.000 0.801 25 E CB -0.184 29.521 29.700 0.008 0.000 0.746 25 E HN 0.668 nan 8.360 nan 0.000 0.450 26 Y N -0.389 119.962 120.300 0.086 0.000 2.439 26 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 26 Y C 2.063 177.986 175.900 0.040 0.000 1.130 26 Y CA 0.533 58.666 58.100 0.055 0.000 1.254 26 Y CB -1.049 37.441 38.460 0.051 0.000 1.000 26 Y HN 0.092 nan 8.280 nan 0.000 0.554 27 A N -0.042 122.888 122.820 0.183 0.000 1.930 27 A HA -0.112 4.209 4.320 0.000 0.000 0.217 27 A C 2.361 180.006 177.584 0.102 0.000 1.175 27 A CA 1.090 53.198 52.037 0.119 0.000 0.627 27 A CB -0.963 18.090 19.000 0.089 0.000 0.815 27 A HN 0.440 nan 8.150 nan 0.000 0.443 28 L N -0.584 120.698 121.223 0.099 0.000 2.093 28 L HA -0.147 4.193 4.340 0.000 0.000 0.208 28 L C 2.515 179.429 176.870 0.073 0.000 1.085 28 L CA 1.059 55.944 54.840 0.075 0.000 0.755 28 L CB -0.383 41.714 42.059 0.063 0.000 0.904 28 L HN 0.337 nan 8.230 nan 0.000 0.435 29 E N 0.057 120.315 120.200 0.097 0.000 2.160 29 E HA -0.208 4.142 4.350 0.000 0.000 0.195 29 E C 2.185 178.812 176.600 0.045 0.000 0.991 29 E CA 1.279 57.718 56.400 0.065 0.000 0.810 29 E CB -0.175 29.561 29.700 0.061 0.000 0.742 29 E HN 0.481 nan 8.360 nan 0.000 0.466 30 A N 0.691 123.546 122.820 0.060 0.000 1.969 30 A HA -0.091 4.230 4.320 0.000 0.000 0.218 30 A C 2.563 180.178 177.584 0.052 0.000 1.169 30 A CA 1.072 53.140 52.037 0.051 0.000 0.635 30 A CB -0.378 18.659 19.000 0.063 0.000 0.810 30 A HN 0.139 nan 8.150 nan 0.000 0.445 31 V N 0.323 120.270 119.914 0.055 0.000 2.379 31 V HA -0.233 3.887 4.120 0.000 0.000 0.245 31 V C 2.303 178.409 176.094 0.019 0.000 1.044 31 V CA 2.156 64.485 62.300 0.048 0.000 1.036 31 V CB -0.637 31.212 31.823 0.043 0.000 0.664 31 V HN 0.538 nan 8.190 nan 0.000 0.453 32 K N 0.090 120.500 120.400 0.015 0.000 2.209 32 K HA -0.193 4.127 4.320 0.000 0.000 0.204 32 K C 2.287 178.884 176.600 -0.005 0.000 1.048 32 K CA 1.284 57.571 56.287 0.000 0.000 0.940 32 K CB -0.205 32.298 32.500 0.006 0.000 0.729 32 K HN 0.366 nan 8.250 nan 0.000 0.451 33 R N 1.344 121.846 120.500 0.003 0.000 2.200 33 R HA -0.011 4.329 4.340 0.000 0.000 0.208 33 R C 0.812 177.109 176.300 -0.005 0.000 1.033 33 R CA 0.424 56.523 56.100 -0.002 0.000 1.000 33 R CB -0.000 30.302 30.300 0.004 0.000 0.906 33 R HN 0.095 nan 8.270 nan 0.000 0.462 34 G N 0.629 109.429 108.800 0.000 0.000 2.606 34 G HA2 0.089 4.050 3.960 0.000 0.000 0.252 34 G HA3 0.089 4.050 3.960 0.000 0.000 0.252 34 G C -0.340 174.528 174.900 -0.055 0.000 1.206 34 G CA -0.058 45.035 45.100 -0.013 0.000 0.861 34 G HN 0.381 nan 8.290 nan 0.000 0.561 35 T N -2.229 112.274 114.554 -0.085 0.000 2.937 35 T HA 0.117 4.468 4.350 0.000 0.000 0.316 35 T C 0.739 175.361 174.700 -0.131 0.000 1.079 35 T CA -0.551 61.485 62.100 -0.106 0.000 1.131 35 T CB 0.553 69.346 68.868 -0.126 0.000 1.000 35 T HN 0.677 nan 8.240 nan 0.000 0.549 36 C N 2.969 122.202 119.300 -0.112 0.000 2.662 36 C HA 0.633 5.093 4.460 0.000 0.000 0.420 36 C C 0.627 175.533 174.990 -0.141 0.000 1.314 36 C CA 0.215 59.163 59.018 -0.116 0.000 1.963 36 C CB -1.665 26.017 27.740 -0.096 0.000 2.686 36 C HN 1.193 nan 8.230 nan 0.000 0.609 37 A N 4.893 127.626 122.820 -0.143 0.000 2.449 37 A HA 0.778 5.099 4.320 0.000 0.000 0.302 37 A C -0.887 176.619 177.584 -0.130 0.000 1.048 37 A CA -0.414 51.533 52.037 -0.150 0.000 0.708 37 A CB 1.586 20.478 19.000 -0.179 0.000 1.274 37 A HN 1.681 nan 8.150 nan 0.000 0.410 38 V N 0.766 120.613 119.914 -0.113 0.000 3.049 38 V HA 0.958 5.078 4.120 0.000 0.000 0.309 38 V C -0.209 175.835 176.094 -0.083 0.000 1.148 38 V CA 0.380 62.620 62.300 -0.100 0.000 0.990 38 V CB 2.359 34.139 31.823 -0.073 0.000 1.039 38 V HN 1.809 nan 8.190 nan 0.000 0.430 39 G N 3.194 111.945 108.800 -0.081 0.000 2.740 39 G HA2 0.672 4.632 3.960 0.000 0.000 0.296 39 G HA3 0.672 4.632 3.960 0.000 0.000 0.296 39 G C -1.339 173.535 174.900 -0.042 0.000 1.439 39 G CA 0.018 45.084 45.100 -0.057 0.000 1.066 39 G HN 1.639 nan 8.290 nan 0.000 0.527 40 V N -0.335 119.579 119.914 -0.000 0.000 2.638 40 V HA 0.827 4.947 4.120 0.000 0.000 0.306 40 V C -0.485 175.659 176.094 0.084 0.000 1.052 40 V CA -1.346 60.980 62.300 0.043 0.000 0.885 40 V CB 1.754 33.662 31.823 0.142 0.000 0.999 40 V HN 0.925 nan 8.190 nan 0.000 0.424 41 K N 3.606 124.070 120.400 0.107 0.000 2.183 41 K HA 0.797 5.117 4.320 0.000 0.000 0.274 41 K C 0.326 177.049 176.600 0.205 0.000 1.009 41 K CA -0.105 56.250 56.287 0.113 0.000 0.888 41 K CB 1.938 34.463 32.500 0.042 0.000 1.078 41 K HN 0.960 nan 8.250 nan 0.000 0.459 42 G N 1.552 110.444 108.800 0.153 0.000 2.630 42 G HA2 0.038 3.999 3.960 0.000 0.000 0.223 42 G HA3 0.038 3.999 3.960 0.000 0.000 0.223 42 G C 0.207 175.181 174.900 0.123 0.000 1.434 42 G CA -0.531 44.648 45.100 0.131 0.000 1.057 42 G HN 0.732 nan 8.290 nan 0.000 0.570 43 K N -0.164 120.296 120.400 0.099 0.000 2.323 43 K HA 0.019 4.339 4.320 0.000 0.000 0.197 43 K C 0.559 177.240 176.600 0.135 0.000 1.043 43 K CA 0.928 57.272 56.287 0.095 0.000 0.997 43 K CB 0.031 32.565 32.500 0.057 0.000 0.807 43 K HN 0.580 nan 8.250 nan 0.000 0.497 44 N N 0.177 118.972 118.700 0.158 0.000 2.475 44 N HA 0.064 4.804 4.740 0.000 0.000 0.272 44 N C -0.588 175.089 175.510 0.278 0.000 1.482 44 N CA -0.248 52.913 53.050 0.184 0.000 0.863 44 N CB -0.443 38.089 38.487 0.076 0.000 1.400 44 N HN 0.238 nan 8.380 nan 0.000 0.489 45 C N -2.206 117.326 119.300 0.386 0.000 3.176 45 C HA 0.773 5.233 4.460 0.000 0.000 0.343 45 C C -1.645 173.487 174.990 0.236 0.000 1.332 45 C CA -0.698 58.576 59.018 0.426 0.000 1.200 45 C CB 1.187 29.063 27.740 0.226 0.000 1.440 45 C HN -0.043 nan 8.230 nan 0.000 0.458 46 V N 1.081 121.094 119.914 0.165 0.000 2.686 46 V HA 0.766 4.887 4.120 0.000 0.000 0.306 46 V C -0.397 175.729 176.094 0.054 0.000 1.065 46 V CA -0.413 61.916 62.300 0.048 0.000 0.894 46 V CB 1.511 33.295 31.823 -0.065 0.000 1.004 46 V HN 0.959 nan 8.190 nan 0.000 0.424 47 V N 5.258 125.192 119.914 0.033 0.000 2.581 47 V HA 0.580 4.700 4.120 0.000 0.000 0.303 47 V C -0.452 175.635 176.094 -0.012 0.000 1.041 47 V CA -0.608 61.698 62.300 0.010 0.000 0.907 47 V CB 2.004 33.825 31.823 -0.003 0.000 0.994 47 V HN 0.665 nan 8.190 nan 0.000 0.442 48 L N 3.726 124.934 121.223 -0.025 0.000 2.372 48 L HA 0.760 5.100 4.340 0.000 0.000 0.274 48 L C 0.341 177.177 176.870 -0.057 0.000 0.988 48 L CA -0.285 54.531 54.840 -0.041 0.000 0.833 48 L CB 1.832 43.870 42.059 -0.034 0.000 1.236 48 L HN 0.806 nan 8.230 nan 0.000 0.410 49 G N 1.994 110.752 108.800 -0.069 0.000 2.452 49 G HA2 0.660 4.620 3.960 0.000 0.000 0.324 49 G HA3 0.660 4.620 3.960 0.000 0.000 0.324 49 G C -1.013 173.829 174.900 -0.097 0.000 1.214 49 G CA -0.274 44.777 45.100 -0.081 0.000 0.947 49 G HN 0.615 nan 8.290 nan 0.000 0.478 50 C N 0.436 119.675 119.300 -0.102 0.000 2.994 50 C HA 0.750 5.210 4.460 0.000 0.000 0.304 50 C C 0.006 174.931 174.990 -0.107 0.000 1.273 50 C CA -0.957 57.986 59.018 -0.124 0.000 1.537 50 C CB 1.744 29.393 27.740 -0.152 0.000 2.001 50 C HN 0.960 nan 8.230 nan 0.000 0.471 51 E N 0.729 120.861 120.200 -0.112 0.000 2.227 51 E HA 0.680 5.030 4.350 0.000 0.000 0.268 51 E C -1.021 175.527 176.600 -0.085 0.000 0.990 51 E CA -0.684 55.662 56.400 -0.090 0.000 0.856 51 E CB 1.056 30.705 29.700 -0.085 0.000 1.159 51 E HN 0.545 nan 8.360 nan 0.000 0.401 52 R N 1.845 122.306 120.500 -0.065 0.000 2.343 52 R HA 0.312 4.652 4.340 0.000 0.000 0.320 52 R C 0.080 176.354 176.300 -0.044 0.000 0.956 52 R CA -0.823 55.245 56.100 -0.053 0.000 0.836 52 R CB 1.676 31.952 30.300 -0.041 0.000 1.151 52 R HN 0.503 nan 8.270 nan 0.000 0.450 53 R N 0.729 121.204 120.500 -0.041 0.000 2.971 53 R HA -0.008 4.332 4.340 0.000 0.000 0.278 53 R C -0.149 176.137 176.300 -0.024 0.000 1.022 53 R CA 0.726 56.807 56.100 -0.032 0.000 1.187 53 R CB 0.442 30.727 30.300 -0.025 0.000 1.126 53 R HN 0.555 nan 8.270 nan 0.000 0.510 54 S N -0.884 114.804 115.700 -0.020 0.000 3.067 54 S HA 0.048 4.518 4.470 0.000 0.000 0.253 54 S C 0.663 175.255 174.600 -0.013 0.000 0.942 54 S CA -0.338 57.852 58.200 -0.016 0.000 1.197 54 S CB 0.887 64.076 63.200 -0.017 0.000 1.143 54 S HN 0.719 nan 8.310 nan 0.000 0.638 55 T N 2.396 116.942 114.554 -0.012 0.000 2.803 55 T HA 0.015 4.365 4.350 0.000 0.000 0.269 55 T C 0.258 174.953 174.700 -0.008 0.000 1.052 55 T CA 1.156 63.250 62.100 -0.010 0.000 1.136 55 T CB -0.032 68.831 68.868 -0.009 0.000 0.864 55 T HN 0.154 nan 8.240 nan 0.000 0.467 56 L N 0.626 121.845 121.223 -0.007 0.000 2.455 56 L HA 0.581 4.921 4.340 0.000 0.000 0.264 56 L C -0.563 176.303 176.870 -0.006 0.000 0.968 56 L CA -0.912 53.924 54.840 -0.005 0.000 0.827 56 L CB 2.084 44.141 42.059 -0.003 0.000 1.317 56 L HN -0.135 nan 8.230 nan 0.000 0.407 57 K N 3.729 124.126 120.400 -0.005 0.000 2.541 57 K HA 0.621 4.941 4.320 0.000 0.000 0.250 57 K C -0.868 175.730 176.600 -0.004 0.000 0.950 57 K CA -0.403 55.881 56.287 -0.005 0.000 0.805 57 K CB 1.893 34.389 32.500 -0.007 0.000 1.166 57 K HN 0.479 nan 8.250 nan 0.000 0.430 58 L N 2.744 123.965 121.223 -0.003 0.000 1.737 58 L HA 0.008 4.349 4.340 0.000 0.000 0.509 58 L C -0.786 176.084 176.870 -0.000 0.000 0.791 58 L CA 0.415 55.254 54.840 -0.001 0.000 1.766 58 L CB -0.548 41.510 42.059 -0.001 0.000 1.389 58 L HN 0.675 nan 8.230 nan 0.000 0.348 59 Q N 0.120 119.920 119.800 -0.000 0.000 2.417 59 Q HA 0.266 4.606 4.340 0.000 0.000 0.241 59 Q C -0.225 175.776 176.000 0.002 0.000 1.008 59 Q CA 0.043 55.846 55.803 0.001 0.000 0.901 59 Q CB 0.815 29.553 28.738 0.001 0.000 1.259 59 Q HN 0.132 nan 8.270 nan 0.000 0.489 60 D N 1.167 121.569 120.400 0.003 0.000 2.485 60 D HA 0.029 4.669 4.640 0.000 0.000 0.221 60 D C -0.033 176.270 176.300 0.005 0.000 1.112 60 D CA -0.367 53.635 54.000 0.004 0.000 0.911 60 D CB 0.459 41.262 40.800 0.005 0.000 1.019 60 D HN 0.540 nan 8.370 nan 0.000 0.516 61 T N 1.822 116.378 114.554 0.003 0.000 4.030 61 T HA -0.113 4.237 4.350 0.000 0.000 0.262 61 T C 2.107 176.811 174.700 0.006 0.000 1.117 61 T CA 0.147 62.249 62.100 0.003 0.000 0.990 61 T CB -1.552 67.317 68.868 0.001 0.000 1.100 61 T HN 0.620 nan 8.240 nan 0.000 0.614 62 I N -1.814 118.761 120.570 0.009 0.000 2.482 62 I HA -0.266 3.904 4.170 0.000 0.000 0.266 62 I C 0.720 176.845 176.117 0.013 0.000 1.044 62 I CA 1.102 62.408 61.300 0.011 0.000 1.421 62 I CB -2.241 35.765 38.000 0.010 0.000 1.087 62 I HN 0.199 nan 8.210 nan 0.000 0.465 63 T N 5.088 119.650 114.554 0.013 0.000 2.853 63 T HA 0.201 4.551 4.350 0.000 0.000 0.298 63 T C -1.803 172.910 174.700 0.022 0.000 0.978 63 T CA -0.625 61.485 62.100 0.016 0.000 1.152 63 T CB 0.167 69.043 68.868 0.013 0.000 0.914 63 T HN 0.343 nan 8.240 nan 0.000 0.539 64 P HA 0.024 nan 4.420 nan 0.000 0.260 64 P C 0.066 177.394 177.300 0.047 0.000 1.172 64 P CA -0.119 63.007 63.100 0.043 0.000 0.760 64 P CB 0.319 32.051 31.700 0.055 0.000 0.773 65 S N 2.264 117.990 115.700 0.043 0.000 2.614 65 S HA 0.224 4.694 4.470 0.000 0.000 0.265 65 S C 1.100 175.732 174.600 0.053 0.000 1.303 65 S CA -0.445 57.773 58.200 0.031 0.000 1.000 65 S CB 1.377 64.589 63.200 0.020 0.000 0.935 65 S HN 0.250 nan 8.310 nan 0.000 0.551 66 K N 0.190 120.592 120.400 0.002 0.000 2.305 66 K HA 0.283 4.604 4.320 0.000 0.000 0.199 66 K C -0.177 176.428 176.600 0.009 0.000 1.047 66 K CA 0.327 56.589 56.287 -0.042 0.000 0.976 66 K CB -0.110 32.272 32.500 -0.197 0.000 0.765 66 K HN 0.544 nan 8.250 nan 0.000 0.474 67 V N 1.167 121.089 119.914 0.014 0.000 2.394 67 V HA 0.319 4.439 4.120 0.000 0.000 0.282 67 V C -0.525 175.598 176.094 0.049 0.000 1.031 67 V CA -0.653 61.663 62.300 0.027 0.000 0.881 67 V CB 1.599 33.421 31.823 -0.000 0.000 0.982 67 V HN 0.009 nan 8.190 nan 0.000 0.451 68 S N 4.270 120.006 115.700 0.061 0.000 2.500 68 S HA 0.500 4.971 4.470 0.000 0.000 0.301 68 S C -0.469 174.145 174.600 0.024 0.000 1.092 68 S CA -0.945 57.282 58.200 0.046 0.000 1.030 68 S CB 1.529 64.761 63.200 0.053 0.000 1.031 68 S HN 0.643 nan 8.310 nan 0.000 0.483 69 K N 2.332 122.744 120.400 0.019 0.000 2.339 69 K HA 0.278 4.599 4.320 0.000 0.000 0.286 69 K C 0.380 176.981 176.600 0.003 0.000 1.050 69 K CA -0.405 55.888 56.287 0.011 0.000 0.956 69 K CB 0.453 32.966 32.500 0.021 0.000 0.990 69 K HN 0.419 nan 8.250 nan 0.000 0.475 70 I N 1.002 121.562 120.570 -0.017 0.000 2.731 70 I HA 0.030 4.200 4.170 0.000 0.000 0.260 70 I C 0.713 176.827 176.117 -0.005 0.000 1.138 70 I CA 1.045 62.333 61.300 -0.020 0.000 1.461 70 I CB -0.465 37.508 38.000 -0.045 0.000 1.128 70 I HN 0.664 nan 8.210 nan 0.000 0.438 71 D N -1.180 119.217 120.400 -0.005 0.000 2.752 71 D HA 0.159 4.799 4.640 0.000 0.000 0.313 71 D C 0.806 177.173 176.300 0.111 0.000 1.225 71 D CA 0.252 54.298 54.000 0.077 0.000 0.976 71 D CB 1.466 42.370 40.800 0.175 0.000 1.443 71 D HN -0.089 nan 8.370 nan 0.000 0.515 72 S N -0.478 115.340 115.700 0.196 0.000 2.507 72 S HA -0.145 4.326 4.470 0.000 0.000 0.235 72 S C 1.212 175.945 174.600 0.221 0.000 0.988 72 S CA 1.163 59.461 58.200 0.163 0.000 0.944 72 S CB -0.497 62.773 63.200 0.117 0.000 0.762 72 S HN 0.603 nan 8.310 nan 0.000 0.526 73 H N -0.542 118.559 119.070 0.053 0.000 3.058 73 H HA 0.553 5.109 4.556 0.000 0.000 0.266 73 H C -0.340 175.045 175.328 0.096 0.000 1.135 73 H CA -0.428 55.674 56.048 0.090 0.000 1.174 73 H CB -0.374 29.444 29.762 0.094 0.000 1.581 73 H HN 0.299 nan 8.280 nan 0.000 0.553 74 V N 1.880 121.605 119.914 -0.315 0.000 2.760 74 V HA 0.499 4.619 4.120 0.000 0.000 0.309 74 V C -0.011 176.016 176.094 -0.111 0.000 1.077 74 V CA -0.909 61.227 62.300 -0.273 0.000 0.910 74 V CB 2.101 33.666 31.823 -0.431 0.000 1.008 74 V HN 0.248 nan 8.190 nan 0.000 0.424 75 V N 2.270 122.148 119.914 -0.061 0.000 3.001 75 V HA 0.862 4.982 4.120 0.000 0.000 0.314 75 V C -0.941 175.145 176.094 -0.014 0.000 1.099 75 V CA -0.989 61.297 62.300 -0.023 0.000 0.989 75 V CB 2.190 34.013 31.823 -0.000 0.000 1.040 75 V HN 0.848 nan 8.190 nan 0.000 0.434 76 L N 2.573 123.800 121.223 0.008 0.000 2.436 76 L HA 0.865 5.205 4.340 0.000 0.000 0.268 76 L C -0.182 176.732 176.870 0.072 0.000 0.974 76 L CA -0.006 54.851 54.840 0.027 0.000 0.826 76 L CB 2.154 44.222 42.059 0.015 0.000 1.291 76 L HN 1.162 nan 8.230 nan 0.000 0.406 77 S N 2.940 118.682 115.700 0.070 0.000 2.677 77 S HA 0.892 5.362 4.470 0.000 0.000 0.304 77 S C -0.732 173.950 174.600 0.136 0.000 1.108 77 S CA -0.594 57.646 58.200 0.065 0.000 0.944 77 S CB 2.077 65.248 63.200 -0.048 0.000 1.127 77 S HN 0.705 nan 8.310 nan 0.000 0.511 78 F N -1.939 117.981 119.950 -0.050 0.000 2.779 78 F HA 0.855 5.382 4.527 0.000 0.000 0.316 78 F C -1.299 174.474 175.800 -0.045 0.000 1.164 78 F CA -0.849 57.120 58.000 -0.052 0.000 0.924 78 F CB 1.160 40.131 39.000 -0.049 0.000 1.348 78 F HN 0.570 nan 8.300 nan 0.000 0.467 79 S N 0.461 116.175 115.700 0.023 0.000 2.571 79 S HA 0.894 5.364 4.470 0.000 0.000 0.284 79 S C -0.165 174.561 174.600 0.211 0.000 1.128 79 S CA -0.115 58.062 58.200 -0.039 0.000 0.970 79 S CB 1.243 64.405 63.200 -0.063 0.000 1.039 79 S HN 1.720 nan 8.310 nan 0.000 0.485 80 G N 1.658 110.588 108.800 0.218 0.000 2.250 80 G HA2 0.038 3.998 3.960 0.000 0.000 0.252 80 G HA3 0.038 3.998 3.960 0.000 0.000 0.252 80 G C -1.696 173.348 174.900 0.241 0.000 1.325 80 G CA -1.148 44.077 45.100 0.207 0.000 1.091 80 G HN 0.678 nan 8.290 nan 0.000 0.476 81 L N 1.787 123.101 121.223 0.152 0.000 2.477 81 L HA 0.191 4.531 4.340 0.000 0.000 0.272 81 L C 1.697 178.610 176.870 0.072 0.000 1.157 81 L CA -0.087 54.813 54.840 0.100 0.000 0.889 81 L CB 0.380 42.467 42.059 0.046 0.000 1.158 81 L HN 0.668 nan 8.230 nan 0.000 0.473 82 N N 2.550 121.320 118.700 0.117 0.000 2.106 82 N HA -0.172 4.568 4.740 0.000 0.000 0.188 82 N C 1.880 177.339 175.510 -0.085 0.000 1.029 82 N CA 1.104 54.191 53.050 0.062 0.000 0.848 82 N CB 0.030 38.611 38.487 0.157 0.000 1.007 82 N HN 0.831 nan 8.380 nan 0.000 0.423 83 A N 1.615 124.418 122.820 -0.029 0.000 1.908 83 A HA -0.217 4.104 4.320 0.000 0.000 0.218 83 A C 1.668 179.217 177.584 -0.058 0.000 1.181 83 A CA 1.835 53.850 52.037 -0.037 0.000 0.627 83 A CB -0.462 18.529 19.000 -0.016 0.000 0.818 83 A HN 0.156 nan 8.150 nan 0.000 0.445 84 D N -0.107 120.264 120.400 -0.050 0.000 2.117 84 D HA -0.128 4.512 4.640 0.000 0.000 0.197 84 D C 2.515 178.789 176.300 -0.044 0.000 0.987 84 D CA 1.791 55.802 54.000 0.018 0.000 0.829 84 D CB -0.369 40.482 40.800 0.084 0.000 0.961 84 D HN 0.593 nan 8.370 nan 0.000 0.460 85 S N 0.597 116.110 115.700 -0.313 0.000 2.370 85 S HA -0.196 4.274 4.470 0.000 0.000 0.226 85 S C 1.934 176.326 174.600 -0.347 0.000 1.033 85 S CA 0.721 58.583 58.200 -0.565 0.000 1.011 85 S CB -0.342 61.955 63.200 -1.505 0.000 0.852 85 S HN 0.185 nan 8.310 nan 0.000 0.457 86 R N 0.552 120.910 120.500 -0.237 0.000 2.103 86 R HA -0.049 4.291 4.340 0.000 0.000 0.242 86 R C 2.246 178.500 176.300 -0.076 0.000 1.142 86 R CA 1.645 57.670 56.100 -0.124 0.000 0.960 86 R CB -0.692 29.566 30.300 -0.069 0.000 0.858 86 R HN 0.421 nan 8.270 nan 0.000 0.439 87 I N 1.142 121.690 120.570 -0.036 0.000 2.163 87 I HA -0.259 3.912 4.170 0.000 0.000 0.243 87 I C 2.422 178.507 176.117 -0.054 0.000 1.085 87 I CA 1.466 62.779 61.300 0.021 0.000 1.347 87 I CB -1.035 37.059 38.000 0.156 0.000 1.044 87 I HN 0.188 nan 8.210 nan 0.000 0.408 88 L N 0.034 121.142 121.223 -0.191 0.000 2.056 88 L HA -0.184 4.156 4.340 0.000 0.000 0.207 88 L C 2.606 179.383 176.870 -0.154 0.000 1.078 88 L CA 1.057 55.713 54.840 -0.307 0.000 0.749 88 L CB -0.419 41.336 42.059 -0.506 0.000 0.901 88 L HN 0.148 nan 8.230 nan 0.000 0.433 89 I N -0.078 120.411 120.570 -0.134 0.000 2.179 89 I HA -0.284 3.886 4.170 0.000 0.000 0.242 89 I C 2.607 178.707 176.117 -0.029 0.000 1.088 89 I CA 1.481 62.737 61.300 -0.074 0.000 1.357 89 I CB -0.497 37.460 38.000 -0.072 0.000 1.051 89 I HN 0.322 nan 8.210 nan 0.000 0.409 90 E N 1.821 122.009 120.200 -0.021 0.000 2.077 90 E HA -0.214 4.136 4.350 0.000 0.000 0.193 90 E C 2.103 178.723 176.600 0.033 0.000 0.989 90 E CA 1.645 58.049 56.400 0.007 0.000 0.800 90 E CB -0.073 29.635 29.700 0.013 0.000 0.746 90 E HN 0.299 nan 8.360 nan 0.000 0.452 91 K N -0.192 120.241 120.400 0.055 0.000 2.097 91 K HA -0.070 4.250 4.320 0.000 0.000 0.206 91 K C 2.165 178.877 176.600 0.186 0.000 1.049 91 K CA 1.069 57.443 56.287 0.144 0.000 0.933 91 K CB -0.207 32.399 32.500 0.176 0.000 0.717 91 K HN 0.208 nan 8.250 nan 0.000 0.442 92 A N 1.627 124.535 122.820 0.146 0.000 1.902 92 A HA -0.166 4.154 4.320 0.000 0.000 0.217 92 A C 2.084 179.666 177.584 -0.003 0.000 1.181 92 A CA 1.281 53.380 52.037 0.104 0.000 0.623 92 A CB -0.358 18.675 19.000 0.056 0.000 0.818 92 A HN 0.197 nan 8.150 nan 0.000 0.443 93 R N -0.775 119.727 120.500 0.003 0.000 2.081 93 R HA -0.067 4.274 4.340 0.000 0.000 0.235 93 R C 2.046 178.338 176.300 -0.014 0.000 1.131 93 R CA 1.400 57.497 56.100 -0.005 0.000 0.960 93 R CB -0.535 29.767 30.300 0.004 0.000 0.856 93 R HN 0.377 nan 8.270 nan 0.000 0.436 94 V N 1.074 120.982 119.914 -0.011 0.000 2.295 94 V HA -0.247 3.873 4.120 0.000 0.000 0.246 94 V C 2.256 178.312 176.094 -0.063 0.000 1.049 94 V CA 2.115 64.404 62.300 -0.017 0.000 1.024 94 V CB -0.436 31.391 31.823 0.008 0.000 0.648 94 V HN 0.305 nan 8.190 nan 0.000 0.447 95 E N 0.797 120.904 120.200 -0.155 0.000 2.153 95 E HA -0.178 4.172 4.350 0.000 0.000 0.194 95 E C 2.052 178.573 176.600 -0.132 0.000 0.988 95 E CA 1.620 57.847 56.400 -0.289 0.000 0.811 95 E CB -0.455 28.718 29.700 -0.878 0.000 0.746 95 E HN 0.522 nan 8.360 nan 0.000 0.466 96 A N 0.369 123.139 122.820 -0.085 0.000 1.902 96 A HA -0.199 4.121 4.320 0.000 0.000 0.217 96 A C 2.123 179.715 177.584 0.013 0.000 1.181 96 A CA 1.601 53.624 52.037 -0.024 0.000 0.623 96 A CB -0.489 18.508 19.000 -0.004 0.000 0.818 96 A HN 0.244 nan 8.150 nan 0.000 0.443 97 Q N -0.455 119.346 119.800 0.001 0.000 2.123 97 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 97 Q C 2.420 178.422 176.000 0.002 0.000 0.966 97 Q CA 1.494 57.301 55.803 0.007 0.000 0.845 97 Q CB -0.775 27.965 28.738 0.002 0.000 0.907 97 Q HN 0.646 nan 8.270 nan 0.000 0.439 98 S N 0.218 115.913 115.700 -0.009 0.000 2.356 98 S HA -0.203 4.268 4.470 0.000 0.000 0.223 98 S C 1.919 176.506 174.600 -0.022 0.000 1.032 98 S CA 1.193 59.382 58.200 -0.018 0.000 1.005 98 S CB -0.281 62.901 63.200 -0.029 0.000 0.867 98 S HN 0.482 nan 8.310 nan 0.000 0.449 99 H N 1.194 120.197 119.070 -0.111 0.000 2.352 99 H HA 0.009 4.565 4.556 0.000 0.000 0.299 99 H C 2.273 177.523 175.328 -0.130 0.000 1.097 99 H CA 1.826 57.776 56.048 -0.162 0.000 1.311 99 H CB -0.118 29.486 29.762 -0.263 0.000 1.377 99 H HN 0.412 nan 8.280 nan 0.000 0.504 100 R N -0.385 120.155 120.500 0.067 0.000 2.092 100 R HA -0.094 4.246 4.340 0.000 0.000 0.231 100 R C 2.485 178.762 176.300 -0.038 0.000 1.119 100 R CA 1.003 57.118 56.100 0.025 0.000 0.970 100 R CB -0.145 30.171 30.300 0.025 0.000 0.864 100 R HN 0.185 nan 8.270 nan 0.000 0.440 101 L N 0.577 121.775 121.223 -0.042 0.000 2.109 101 L HA -0.103 4.237 4.340 0.000 0.000 0.207 101 L C 2.179 179.005 176.870 -0.072 0.000 1.086 101 L CA 2.085 56.897 54.840 -0.047 0.000 0.760 101 L CB -0.433 41.606 42.059 -0.033 0.000 0.910 101 L HN 0.272 nan 8.230 nan 0.000 0.437 102 T N -4.536 109.951 114.554 -0.112 0.000 3.010 102 T HA 0.046 4.396 4.350 0.000 0.000 0.252 102 T C 1.628 176.225 174.700 -0.171 0.000 1.047 102 T CA 0.349 62.371 62.100 -0.129 0.000 1.140 102 T CB -0.212 68.578 68.868 -0.130 0.000 0.885 102 T HN 0.117 nan 8.240 nan 0.000 0.464 103 L N 0.807 121.865 121.223 -0.274 0.000 2.529 103 L HA 0.360 4.700 4.340 0.000 0.000 0.223 103 L C 0.817 177.593 176.870 -0.155 0.000 1.113 103 L CA 0.902 55.574 54.840 -0.280 0.000 0.861 103 L CB -1.317 40.409 42.059 -0.555 0.000 1.012 103 L HN 0.486 nan 8.230 nan 0.000 0.461 104 E N 0.868 120.999 120.200 -0.115 0.000 2.416 104 E HA -0.224 4.126 4.350 0.000 0.000 0.249 104 E C -0.398 176.177 176.600 -0.041 0.000 1.124 104 E CA 0.530 56.892 56.400 -0.062 0.000 0.732 104 E CB -0.786 28.882 29.700 -0.053 0.000 1.286 104 E HN 0.325 nan 8.360 nan 0.000 0.394 105 D N -0.870 119.519 120.400 -0.018 0.000 2.836 105 D HA 0.203 4.843 4.640 0.000 0.000 0.215 105 D C -2.719 173.637 176.300 0.094 0.000 1.255 105 D CA -1.445 52.567 54.000 0.019 0.000 0.822 105 D CB 1.651 42.470 40.800 0.031 0.000 1.656 105 D HN -0.241 nan 8.370 nan 0.000 0.511 106 P HA 0.123 nan 4.420 nan 0.000 0.272 106 P C 0.122 177.353 177.300 -0.114 0.000 1.240 106 P CA -0.533 62.535 63.100 -0.053 0.000 0.791 106 P CB 0.475 32.003 31.700 -0.287 0.000 0.978 107 V N -1.164 118.619 119.914 -0.218 0.000 2.843 107 V HA 0.272 4.392 4.120 0.000 0.000 0.305 107 V C 0.746 176.825 176.094 -0.025 0.000 1.065 107 V CA -0.214 61.807 62.300 -0.464 0.000 1.116 107 V CB -0.539 31.073 31.823 -0.351 0.000 0.968 107 V HN 0.753 nan 8.190 nan 0.000 0.487 108 T N 0.952 115.472 114.554 -0.056 0.000 2.849 108 T HA 0.392 4.743 4.350 0.000 0.000 0.284 108 T C 1.059 175.788 174.700 0.048 0.000 1.004 108 T CA -0.071 62.069 62.100 0.068 0.000 1.021 108 T CB 1.384 70.299 68.868 0.079 0.000 1.013 108 T HN 0.555 nan 8.240 nan 0.000 0.527 109 V N 0.826 120.766 119.914 0.043 0.000 2.427 109 V HA -0.092 4.028 4.120 0.000 0.000 0.248 109 V C 2.877 178.859 176.094 -0.187 0.000 1.051 109 V CA 1.882 64.168 62.300 -0.023 0.000 1.048 109 V CB -0.962 30.905 31.823 0.073 0.000 0.666 109 V HN 0.999 nan 8.190 nan 0.000 0.456 110 E N -0.202 119.860 120.200 -0.230 0.000 2.106 110 E HA -0.240 4.110 4.350 0.000 0.000 0.192 110 E C 2.132 178.546 176.600 -0.309 0.000 0.984 110 E CA 1.402 57.484 56.400 -0.530 0.000 0.806 110 E CB -0.178 29.386 29.700 -0.227 0.000 0.750 110 E HN 0.709 nan 8.360 nan 0.000 0.458 111 Y N 1.085 121.262 120.300 -0.206 0.000 2.114 111 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 111 Y C 2.332 178.130 175.900 -0.171 0.000 1.143 111 Y CA 1.518 59.525 58.100 -0.156 0.000 1.135 111 Y CB -0.373 38.001 38.460 -0.144 0.000 0.980 111 Y HN 0.045 nan 8.280 nan 0.000 0.499 112 L N -0.163 121.068 121.223 0.013 0.000 2.079 112 L HA -0.215 4.125 4.340 0.000 0.000 0.210 112 L C 1.946 178.719 176.870 -0.161 0.000 1.081 112 L CA 2.535 57.361 54.840 -0.023 0.000 0.752 112 L CB -1.252 40.789 42.059 -0.030 0.000 0.896 112 L HN 0.368 nan 8.230 nan 0.000 0.433 113 T N -0.508 113.862 114.554 -0.307 0.000 2.737 113 T HA -0.207 4.143 4.350 0.000 0.000 0.265 113 T C 1.902 176.199 174.700 -0.670 0.000 1.038 113 T CA 1.545 63.390 62.100 -0.425 0.000 1.144 113 T CB -0.155 68.392 68.868 -0.535 0.000 0.866 113 T HN 0.343 nan 8.240 nan 0.000 0.434 114 R N -0.321 119.694 120.500 -0.809 0.000 2.120 114 R HA -0.141 4.199 4.340 0.000 0.000 0.234 114 R C 2.245 178.225 176.300 -0.534 0.000 1.123 114 R CA 1.276 56.844 56.100 -0.886 0.000 0.975 114 R CB -0.437 29.515 30.300 -0.581 0.000 0.866 114 R HN 0.491 nan 8.270 nan 0.000 0.446 115 Y N 0.352 120.328 120.300 -0.541 0.000 2.133 115 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 115 Y C 1.968 177.699 175.900 -0.282 0.000 1.134 115 Y CA 1.688 59.561 58.100 -0.379 0.000 1.133 115 Y CB -0.452 37.819 38.460 -0.316 0.000 0.987 115 Y HN -0.138 nan 8.280 nan 0.000 0.502 116 V N 0.844 120.543 119.914 -0.359 0.000 2.332 116 V HA -0.363 3.757 4.120 0.000 0.000 0.248 116 V C 2.697 178.538 176.094 -0.423 0.000 1.055 116 V CA 1.976 64.030 62.300 -0.410 0.000 1.038 116 V CB -1.683 29.990 31.823 -0.250 0.000 0.651 116 V HN 0.588 nan 8.190 nan 0.000 0.450 117 A N 0.389 122.984 122.820 -0.376 0.000 1.933 117 A HA -0.082 4.238 4.320 0.000 0.000 0.218 117 A C 2.413 179.873 177.584 -0.206 0.000 1.175 117 A CA 1.893 53.776 52.037 -0.256 0.000 0.628 117 A CB -1.135 17.706 19.000 -0.264 0.000 0.814 117 A HN 0.539 nan 8.150 nan 0.000 0.444 118 G N -0.618 108.016 108.800 -0.276 0.000 2.408 118 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 118 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 118 G C 1.483 176.277 174.900 -0.177 0.000 1.150 118 G CA 1.171 46.155 45.100 -0.194 0.000 0.776 118 G HN 0.312 nan 8.290 nan 0.000 0.542 119 V N 0.452 120.170 119.914 -0.327 0.000 2.343 119 V HA -0.239 3.881 4.120 0.000 0.000 0.247 119 V C 2.883 178.965 176.094 -0.019 0.000 1.051 119 V CA 2.147 64.324 62.300 -0.205 0.000 1.036 119 V CB -0.548 31.014 31.823 -0.435 0.000 0.654 119 V HN 0.420 nan 8.190 nan 0.000 0.451 120 Q N -0.746 118.953 119.800 -0.167 0.000 2.079 120 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 120 Q C 2.457 178.534 176.000 0.129 0.000 0.974 120 Q CA 1.483 57.274 55.803 -0.020 0.000 0.840 120 Q CB -0.270 28.394 28.738 -0.124 0.000 0.898 120 Q HN 0.544 nan 8.270 nan 0.000 0.430 121 Q N 1.342 121.175 119.800 0.055 0.000 2.050 121 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 121 Q C 1.981 178.038 176.000 0.095 0.000 0.980 121 Q CA 1.506 57.347 55.803 0.064 0.000 0.840 121 Q CB -0.156 28.603 28.738 0.034 0.000 0.898 121 Q HN 0.257 nan 8.270 nan 0.000 0.424 122 R N -0.827 119.741 120.500 0.113 0.000 2.117 122 R HA -0.179 4.161 4.340 0.000 0.000 0.243 122 R C 1.676 178.043 176.300 0.113 0.000 1.143 122 R CA 1.526 57.686 56.100 0.100 0.000 0.968 122 R CB -0.229 30.134 30.300 0.104 0.000 0.863 122 R HN 0.272 nan 8.270 nan 0.000 0.444 123 Y N -0.179 120.160 120.300 0.065 0.000 2.619 123 Y HA -0.065 4.485 4.550 0.000 0.000 0.308 123 Y C 2.023 177.922 175.900 -0.002 0.000 1.192 123 Y CA 1.287 59.411 58.100 0.040 0.000 1.319 123 Y CB 0.143 38.651 38.460 0.081 0.000 1.030 123 Y HN 0.231 nan 8.280 nan 0.000 0.517 124 T N -3.299 111.319 114.554 0.108 0.000 3.001 124 T HA 0.015 4.365 4.350 0.000 0.000 0.251 124 T C 0.859 175.534 174.700 -0.041 0.000 1.040 124 T CA 0.118 62.230 62.100 0.021 0.000 0.985 124 T CB 0.007 68.878 68.868 0.005 0.000 1.011 124 T HN 0.446 nan 8.240 nan 0.000 0.509 125 Q N 0.560 120.339 119.800 -0.034 0.000 2.248 125 Q HA 0.526 4.866 4.340 0.000 0.000 0.324 125 Q C -1.175 174.789 176.000 -0.061 0.000 0.867 125 Q CA -0.589 55.182 55.803 -0.053 0.000 1.101 125 Q CB 0.733 29.449 28.738 -0.036 0.000 1.328 125 Q HN 0.147 nan 8.270 nan 0.000 0.408 126 S N 0.124 115.770 115.700 -0.090 0.000 2.532 126 S HA 0.718 5.188 4.470 0.000 0.000 0.299 126 S C 0.029 174.555 174.600 -0.124 0.000 1.105 126 S CA -0.496 57.631 58.200 -0.122 0.000 1.018 126 S CB 1.696 64.777 63.200 -0.199 0.000 1.021 126 S HN 0.547 nan 8.310 nan 0.000 0.483 127 G N 0.499 109.228 108.800 -0.118 0.000 2.544 127 G HA2 0.434 4.394 3.960 0.000 0.000 0.242 127 G HA3 0.434 4.394 3.960 0.000 0.000 0.242 127 G C 1.121 175.940 174.900 -0.136 0.000 1.247 127 G CA 0.241 45.259 45.100 -0.136 0.000 0.840 127 G HN 1.547 nan 8.290 nan 0.000 0.578 128 G N -1.282 107.425 108.800 -0.155 0.000 2.168 128 G HA2 0.019 3.979 3.960 0.000 0.000 0.263 128 G HA3 0.019 3.979 3.960 0.000 0.000 0.263 128 G C 0.373 175.343 174.900 0.117 0.000 0.977 128 G CA 1.125 46.229 45.100 0.007 0.000 0.659 128 G HN 2.181 nan 8.290 nan 0.000 0.533 129 V N -2.559 117.357 119.914 0.003 0.000 2.876 129 V HA 0.946 5.066 4.120 0.000 0.000 0.312 129 V C -0.027 176.071 176.094 0.006 0.000 1.085 129 V CA -0.789 61.503 62.300 -0.014 0.000 0.945 129 V CB 1.750 33.475 31.823 -0.163 0.000 1.017 129 V HN 0.907 nan 8.190 nan 0.000 0.428 130 R N 2.600 123.111 120.500 0.019 0.000 2.643 130 R HA 0.800 5.140 4.340 0.000 0.000 0.272 130 R C -2.785 173.516 176.300 0.001 0.000 0.995 130 R CA -1.775 54.332 56.100 0.012 0.000 1.032 130 R CB 0.969 31.272 30.300 0.005 0.000 1.126 130 R HN 0.503 nan 8.270 nan 0.000 0.505 131 P HA 0.026 nan 4.420 nan 0.000 0.272 131 P C -0.967 176.298 177.300 -0.059 0.000 1.240 131 P CA -0.157 62.970 63.100 0.044 0.000 0.791 131 P CB 0.289 32.029 31.700 0.067 0.000 0.978 132 F N 0.029 119.953 119.950 -0.043 0.000 2.443 132 F HA 0.306 4.833 4.527 0.000 0.000 0.353 132 F C 1.750 177.525 175.800 -0.042 0.000 1.101 132 F CA 0.487 58.428 58.000 -0.097 0.000 1.226 132 F CB 0.096 38.986 39.000 -0.183 0.000 1.140 132 F HN 0.264 nan 8.300 nan 0.000 0.557 133 G N 3.185 112.058 108.800 0.123 0.000 3.717 133 G HA2 0.457 4.417 3.960 0.000 0.000 0.258 133 G HA3 0.457 4.417 3.960 0.000 0.000 0.258 133 G C -0.890 174.077 174.900 0.113 0.000 1.088 133 G CA -0.092 45.067 45.100 0.099 0.000 1.737 133 G HN 0.420 nan 8.290 nan 0.000 0.648 134 V N -0.432 119.554 119.914 0.121 0.000 2.971 134 V HA 0.646 4.767 4.120 0.000 0.000 0.309 134 V C -0.408 175.727 176.094 0.067 0.000 1.130 134 V CA -0.782 61.579 62.300 0.101 0.000 0.964 134 V CB 2.304 34.140 31.823 0.022 0.000 1.029 134 V HN 0.237 nan 8.190 nan 0.000 0.427 135 S N 1.583 117.335 115.700 0.087 0.000 2.526 135 S HA 0.858 5.328 4.470 0.000 0.000 0.293 135 S C -0.293 174.346 174.600 0.064 0.000 1.092 135 S CA -0.487 57.739 58.200 0.043 0.000 0.980 135 S CB 2.024 65.234 63.200 0.017 0.000 1.048 135 S HN 1.074 nan 8.310 nan 0.000 0.483 136 T N 0.580 115.150 114.554 0.027 0.000 2.916 136 T HA 0.778 5.129 4.350 0.000 0.000 0.292 136 T C -1.083 173.622 174.700 0.009 0.000 1.064 136 T CA -0.831 61.294 62.100 0.040 0.000 1.011 136 T CB 0.751 69.627 68.868 0.014 0.000 1.152 136 T HN 0.400 nan 8.240 nan 0.000 0.510 137 L N 1.962 123.191 121.223 0.009 0.000 2.349 137 L HA 0.593 4.934 4.340 0.000 0.000 0.278 137 L C -0.871 176.011 176.870 0.020 0.000 0.996 137 L CA -0.949 53.888 54.840 -0.005 0.000 0.825 137 L CB 1.631 43.660 42.059 -0.050 0.000 1.243 137 L HN 0.620 nan 8.230 nan 0.000 0.412 138 I N 3.070 123.673 120.570 0.054 0.000 2.389 138 I HA 0.704 4.875 4.170 0.000 0.000 0.288 138 I C -0.120 176.034 176.117 0.062 0.000 0.999 138 I CA -0.321 61.004 61.300 0.042 0.000 1.129 138 I CB 1.969 39.986 38.000 0.028 0.000 1.288 138 I HN 0.636 nan 8.210 nan 0.000 0.444 139 A N 4.368 127.192 122.820 0.006 0.000 2.454 139 A HA 1.033 5.353 4.320 0.000 0.000 0.302 139 A C -0.272 177.270 177.584 -0.071 0.000 1.079 139 A CA -0.270 51.751 52.037 -0.028 0.000 0.731 139 A CB 2.005 20.978 19.000 -0.045 0.000 1.299 139 A HN 0.923 nan 8.150 nan 0.000 0.413 140 G N -0.819 107.889 108.800 -0.154 0.000 2.344 140 G HA2 0.500 4.460 3.960 0.000 0.000 0.282 140 G HA3 0.500 4.460 3.960 0.000 0.000 0.282 140 G C -1.910 172.794 174.900 -0.328 0.000 1.281 140 G CA -0.634 44.385 45.100 -0.134 0.000 0.877 140 G HN 0.791 nan 8.290 nan 0.000 0.494 141 F N 1.031 121.041 119.950 0.100 0.000 2.518 141 F HA 0.447 4.974 4.527 0.000 0.000 0.323 141 F C -0.278 175.639 175.800 0.195 0.000 1.129 141 F CA -0.654 57.424 58.000 0.129 0.000 0.920 141 F CB 2.200 41.264 39.000 0.107 0.000 1.160 141 F HN 0.219 nan 8.300 nan 0.000 0.440 142 D N 4.013 124.591 120.400 0.297 0.000 2.449 142 D HA 0.071 4.711 4.640 0.000 0.000 0.236 142 D C -2.059 174.358 176.300 0.197 0.000 1.149 142 D CA -1.210 52.929 54.000 0.233 0.000 0.878 142 D CB 0.493 41.389 40.800 0.161 0.000 1.198 142 D HN 0.210 nan 8.370 nan 0.000 0.446 143 P HA -0.046 nan 4.420 nan 0.000 0.218 143 P C -0.645 176.675 177.300 0.033 0.000 1.473 143 P CA 0.973 64.073 63.100 -0.001 0.000 0.957 143 P CB -0.008 31.653 31.700 -0.065 0.000 1.772 144 D N -0.332 120.122 120.400 0.089 0.000 4.183 144 D HA -0.114 4.526 4.640 0.000 0.000 0.283 144 D C -1.134 175.264 176.300 0.163 0.000 1.472 144 D CA -0.291 53.785 54.000 0.127 0.000 1.019 144 D CB -0.663 40.236 40.800 0.165 0.000 1.121 144 D HN 0.221 nan 8.370 nan 0.000 0.692 145 E N -0.269 120.145 120.200 0.356 0.000 6.659 145 E HA -0.167 4.184 4.350 0.000 0.000 0.432 145 E C -2.475 174.254 176.600 0.217 0.000 0.432 145 E CA 0.287 56.852 56.400 0.275 0.000 0.837 145 E CB -0.073 29.718 29.700 0.151 0.000 0.863 145 E HN 0.265 nan 8.360 nan 0.000 0.345 146 P HA 0.077 nan 4.420 nan 0.000 0.269 146 P C -0.938 176.178 177.300 -0.306 0.000 1.209 146 P CA 0.298 63.117 63.100 -0.468 0.000 0.776 146 P CB 0.674 32.282 31.700 -0.154 0.000 0.876 147 K N 2.404 122.566 120.400 -0.396 0.000 2.397 147 K HA 0.573 4.893 4.320 0.000 0.000 0.253 147 K C -0.874 175.656 176.600 -0.118 0.000 0.932 147 K CA -0.913 55.279 56.287 -0.158 0.000 0.795 147 K CB 2.177 34.682 32.500 0.007 0.000 1.159 147 K HN 0.383 nan 8.250 nan 0.000 0.424 148 L N 3.129 124.265 121.223 -0.145 0.000 2.476 148 L HA 0.480 4.820 4.340 0.000 0.000 0.269 148 L C -1.930 174.857 176.870 -0.139 0.000 0.965 148 L CA -0.425 54.371 54.840 -0.073 0.000 0.845 148 L CB 1.154 43.175 42.059 -0.064 0.000 1.259 148 L HN 0.554 nan 8.230 nan 0.000 0.403 149 Y N 2.513 122.865 120.300 0.088 0.000 2.570 149 Y HA 0.693 5.243 4.550 0.000 0.000 0.345 149 Y C -0.386 175.590 175.900 0.127 0.000 1.014 149 Y CA -0.508 57.696 58.100 0.173 0.000 1.063 149 Y CB 2.078 40.627 38.460 0.149 0.000 1.272 149 Y HN 0.561 nan 8.280 nan 0.000 0.477 150 Q N 1.431 121.450 119.800 0.365 0.000 2.372 150 Q HA 0.570 4.910 4.340 0.000 0.000 0.273 150 Q C -1.508 174.624 176.000 0.219 0.000 1.078 150 Q CA -0.728 55.168 55.803 0.155 0.000 0.806 150 Q CB 2.503 31.184 28.738 -0.093 0.000 1.332 150 Q HN 0.865 nan 8.270 nan 0.000 0.435 151 T N -0.072 114.549 114.554 0.112 0.000 2.906 151 T HA 0.713 5.064 4.350 0.000 0.000 0.295 151 T C -0.713 174.017 174.700 0.051 0.000 1.061 151 T CA -0.717 61.447 62.100 0.107 0.000 1.000 151 T CB 1.940 70.821 68.868 0.021 0.000 1.103 151 T HN 0.674 nan 8.240 nan 0.000 0.486 152 E N 1.005 121.239 120.200 0.056 0.000 2.410 152 E HA 0.475 4.825 4.350 0.000 0.000 0.269 152 E C -2.538 174.084 176.600 0.037 0.000 0.937 152 E CA -2.544 53.879 56.400 0.039 0.000 0.793 152 E CB 1.387 31.115 29.700 0.046 0.000 1.314 152 E HN 0.216 nan 8.360 nan 0.000 0.447 153 P HA -0.317 nan 4.420 nan 0.000 0.218 153 P C 1.519 178.858 177.300 0.064 0.000 1.152 153 P CA 2.515 65.658 63.100 0.071 0.000 0.857 153 P CB 0.015 31.760 31.700 0.076 0.000 0.787 154 S N -2.182 113.544 115.700 0.044 0.000 2.447 154 S HA 0.038 4.509 4.470 0.000 0.000 0.233 154 S C 1.758 176.386 174.600 0.046 0.000 1.006 154 S CA 1.178 59.398 58.200 0.034 0.000 0.957 154 S CB -1.248 61.965 63.200 0.021 0.000 0.773 154 S HN 0.339 nan 8.310 nan 0.000 0.507 155 G N 0.372 109.203 108.800 0.053 0.000 2.179 155 G HA2 -0.155 3.806 3.960 0.000 0.000 0.220 155 G HA3 -0.155 3.806 3.960 0.000 0.000 0.220 155 G C 0.002 174.981 174.900 0.130 0.000 0.990 155 G CA -0.044 45.091 45.100 0.058 0.000 0.646 155 G HN 0.460 nan 8.290 nan 0.000 0.517 156 I N 1.240 121.883 120.570 0.122 0.000 2.575 156 I HA 0.518 4.688 4.170 0.000 0.000 0.285 156 I C 0.663 176.922 176.117 0.237 0.000 1.085 156 I CA -0.319 61.063 61.300 0.137 0.000 1.403 156 I CB 0.234 38.280 38.000 0.077 0.000 1.409 156 I HN 0.386 nan 8.210 nan 0.000 0.557 157 Y N 2.862 123.207 120.300 0.074 0.000 2.625 157 Y HA 0.744 5.294 4.550 0.000 0.000 0.338 157 Y C -0.722 175.290 175.900 0.187 0.000 1.123 157 Y CA -1.360 56.818 58.100 0.130 0.000 1.046 157 Y CB 1.308 39.816 38.460 0.080 0.000 1.299 157 Y HN 0.603 nan 8.280 nan 0.000 0.464 158 S N -0.071 115.826 115.700 0.328 0.000 2.627 158 S HA 0.618 5.088 4.470 0.000 0.000 0.268 158 S C -1.343 173.430 174.600 0.289 0.000 1.130 158 S CA -0.604 57.709 58.200 0.189 0.000 0.819 158 S CB 0.689 63.871 63.200 -0.031 0.000 1.100 158 S HN 1.520 nan 8.310 nan 0.000 0.465 159 S N -0.241 115.371 115.700 -0.145 0.000 2.578 159 S HA 0.831 5.302 4.470 0.000 0.000 0.283 159 S C -1.406 172.963 174.600 -0.384 0.000 1.195 159 S CA -0.597 57.313 58.200 -0.483 0.000 1.050 159 S CB 0.092 62.701 63.200 -0.985 0.000 1.012 159 S HN 0.731 nan 8.310 nan 0.000 0.511 160 W N 0.363 121.486 121.300 -0.294 0.000 2.864 160 W HA 0.547 5.208 4.660 0.000 0.000 0.343 160 W C 1.096 177.469 176.519 -0.245 0.000 1.109 160 W CA -0.851 56.362 57.345 -0.221 0.000 1.192 160 W CB 1.632 30.987 29.460 -0.175 0.000 1.426 160 W HN 0.676 nan 8.180 nan 0.000 0.529 161 S N 1.097 116.754 115.700 -0.072 0.000 2.387 161 S HA 0.333 4.803 4.470 0.000 0.000 0.226 161 S C 0.398 174.775 174.600 -0.372 0.000 1.026 161 S CA 1.064 59.129 58.200 -0.224 0.000 0.972 161 S CB -0.020 62.978 63.200 -0.338 0.000 0.814 161 S HN 0.498 nan 8.310 nan 0.000 0.477 162 A N 0.351 123.002 122.820 -0.282 0.000 2.594 162 A HA 0.755 5.076 4.320 0.000 0.000 0.296 162 A C -1.282 176.265 177.584 -0.062 0.000 1.061 162 A CA -0.577 51.320 52.037 -0.232 0.000 0.689 162 A CB 1.599 20.335 19.000 -0.440 0.000 1.280 162 A HN 0.073 nan 8.150 nan 0.000 0.406 163 Q N -0.176 119.533 119.800 -0.151 0.000 2.633 163 Q HA 0.768 5.109 4.340 0.000 0.000 0.289 163 Q C -1.098 174.734 176.000 -0.280 0.000 0.940 163 Q CA 0.197 55.795 55.803 -0.342 0.000 0.785 163 Q CB 2.011 30.277 28.738 -0.786 0.000 1.467 163 Q HN 1.421 nan 8.270 nan 0.000 0.401 164 T N 1.723 116.090 114.554 -0.312 0.000 2.900 164 T HA 0.854 5.204 4.350 0.000 0.000 0.303 164 T C -1.374 173.191 174.700 -0.226 0.000 1.142 164 T CA -0.342 61.632 62.100 -0.210 0.000 1.007 164 T CB 0.638 69.429 68.868 -0.128 0.000 1.156 164 T HN 0.696 nan 8.240 nan 0.000 0.490 165 I N -0.102 120.366 120.570 -0.170 0.000 2.994 165 I HA 0.906 5.076 4.170 0.000 0.000 0.306 165 I C 0.178 176.232 176.117 -0.106 0.000 1.195 165 I CA -0.725 60.492 61.300 -0.140 0.000 1.001 165 I CB 1.725 39.646 38.000 -0.131 0.000 1.244 165 I HN 1.150 nan 8.210 nan 0.000 0.437 166 G N 3.108 111.862 108.800 -0.077 0.000 2.483 166 G HA2 -0.057 3.904 3.960 0.000 0.000 0.521 166 G HA3 -0.057 3.904 3.960 0.000 0.000 0.521 166 G C -0.647 174.221 174.900 -0.053 0.000 1.278 166 G CA -0.436 44.626 45.100 -0.064 0.000 0.965 166 G HN 1.254 nan 8.290 nan 0.000 0.504 167 R N 0.172 120.644 120.500 -0.047 0.000 2.570 167 R HA 0.394 4.735 4.340 0.000 0.000 0.277 167 R C 0.734 177.008 176.300 -0.043 0.000 1.039 167 R CA 0.703 56.780 56.100 -0.038 0.000 1.065 167 R CB -0.296 29.983 30.300 -0.035 0.000 0.964 167 R HN 1.047 nan 8.270 nan 0.000 0.428 168 N N 0.144 118.825 118.700 -0.033 0.000 2.753 168 N HA -0.269 4.471 4.740 0.000 0.000 0.251 168 N C 0.375 175.864 175.510 -0.035 0.000 1.097 168 N CA 1.036 54.068 53.050 -0.031 0.000 0.786 168 N CB -0.801 37.664 38.487 -0.035 0.000 1.137 168 N HN 0.867 nan 8.380 nan 0.000 0.566 169 S N -0.734 114.941 115.700 -0.043 0.000 2.474 169 S HA -0.059 4.411 4.470 0.000 0.000 0.235 169 S C 1.646 176.226 174.600 -0.034 0.000 0.997 169 S CA 0.910 59.078 58.200 -0.053 0.000 0.949 169 S CB 0.116 63.270 63.200 -0.077 0.000 0.766 169 S HN 0.246 nan 8.310 nan 0.000 0.517 170 K N 1.616 122.005 120.400 -0.019 0.000 2.026 170 K HA 0.007 4.327 4.320 0.000 0.000 0.208 170 K C 2.278 178.887 176.600 0.015 0.000 1.048 170 K CA 1.966 58.253 56.287 -0.001 0.000 0.929 170 K CB -1.055 31.447 32.500 0.004 0.000 0.713 170 K HN 0.435 nan 8.250 nan 0.000 0.439 171 T N -0.037 114.524 114.554 0.011 0.000 2.643 171 T HA -0.156 4.194 4.350 0.000 0.000 0.264 171 T C 1.737 176.469 174.700 0.053 0.000 1.045 171 T CA 1.663 63.779 62.100 0.026 0.000 1.155 171 T CB -0.509 68.361 68.868 0.004 0.000 0.863 171 T HN 0.155 nan 8.240 nan 0.000 0.420 172 V N 1.579 121.507 119.914 0.023 0.000 2.594 172 V HA -0.103 4.017 4.120 0.000 0.000 0.253 172 V C 2.430 178.594 176.094 0.116 0.000 1.069 172 V CA 1.985 64.314 62.300 0.048 0.000 1.082 172 V CB -0.593 31.212 31.823 -0.029 0.000 0.680 172 V HN 0.365 nan 8.190 nan 0.000 0.469 173 R N -0.500 120.035 120.500 0.059 0.000 2.075 173 R HA -0.165 4.175 4.340 0.000 0.000 0.232 173 R C 2.283 178.639 176.300 0.093 0.000 1.126 173 R CA 1.897 58.029 56.100 0.053 0.000 0.963 173 R CB -0.239 30.067 30.300 0.011 0.000 0.858 173 R HN 0.554 nan 8.270 nan 0.000 0.435 174 E N 0.077 120.334 120.200 0.096 0.000 2.058 174 E HA -0.213 4.137 4.350 0.000 0.000 0.194 174 E C 1.489 178.157 176.600 0.114 0.000 0.997 174 E CA 1.566 58.021 56.400 0.091 0.000 0.801 174 E CB -0.414 29.336 29.700 0.084 0.000 0.746 174 E HN 0.331 nan 8.360 nan 0.000 0.450 175 F N 0.710 120.672 119.950 0.020 0.000 2.065 175 F HA -0.237 4.291 4.527 0.000 0.000 0.298 175 F C 1.817 177.645 175.800 0.047 0.000 1.112 175 F CA 1.616 59.633 58.000 0.028 0.000 1.212 175 F CB -0.316 38.695 39.000 0.019 0.000 0.975 175 F HN -0.001 nan 8.300 nan 0.000 0.476 176 L N 0.028 121.348 121.223 0.161 0.000 2.131 176 L HA -0.196 4.144 4.340 0.000 0.000 0.210 176 L C 2.315 179.201 176.870 0.026 0.000 1.092 176 L CA 1.559 56.446 54.840 0.078 0.000 0.759 176 L CB -0.808 41.330 42.059 0.131 0.000 0.903 176 L HN 0.237 nan 8.230 nan 0.000 0.435 177 E N 0.690 120.908 120.200 0.029 0.000 2.204 177 E HA -0.172 4.179 4.350 0.000 0.000 0.194 177 E C 1.282 177.882 176.600 -0.000 0.000 0.989 177 E CA 0.836 57.256 56.400 0.033 0.000 0.824 177 E CB 0.068 29.794 29.700 0.043 0.000 0.756 177 E HN 0.514 nan 8.360 nan 0.000 0.477 178 K N -0.316 120.045 120.400 -0.065 0.000 2.593 178 K HA 0.211 4.532 4.320 0.000 0.000 0.208 178 K C 0.385 176.872 176.600 -0.189 0.000 1.051 178 K CA -0.073 56.158 56.287 -0.093 0.000 1.111 178 K CB 0.532 32.989 32.500 -0.073 0.000 0.849 178 K HN -0.109 nan 8.250 nan 0.000 0.479 179 N N -0.130 118.440 118.700 -0.216 0.000 1.986 179 N HA 0.053 4.793 4.740 0.000 0.000 0.227 179 N C -1.361 174.087 175.510 -0.103 0.000 1.387 179 N CA -0.128 52.748 53.050 -0.291 0.000 0.810 179 N CB 0.626 38.649 38.487 -0.773 0.000 1.140 179 N HN 0.190 nan 8.380 nan 0.000 0.504 183 P HA 0.087 nan 4.420 nan 0.000 0.235 183 P C 0.647 177.950 177.300 0.005 0.000 1.080 183 P CA 0.599 63.675 63.100 -0.040 0.000 1.096 183 P CB -0.386 31.323 31.700 0.014 0.000 1.085 184 A N 2.565 125.383 122.820 -0.003 0.000 2.259 184 A HA -0.026 4.294 4.320 0.000 0.000 0.212 184 A C 0.878 178.482 177.584 0.033 0.000 1.178 184 A CA 1.239 53.285 52.037 0.016 0.000 0.734 184 A CB -0.393 18.610 19.000 0.005 0.000 0.774 184 A HN 0.396 nan 8.150 nan 0.000 0.481 185 T N -2.273 112.307 114.554 0.043 0.000 2.903 185 T HA 0.339 4.689 4.350 0.000 0.000 0.299 185 T C 1.131 175.875 174.700 0.074 0.000 1.093 185 T CA -0.360 61.773 62.100 0.055 0.000 1.002 185 T CB 1.948 70.847 68.868 0.052 0.000 1.127 185 T HN -0.132 nan 8.240 nan 0.000 0.488 186 V N 1.475 121.436 119.914 0.077 0.000 2.332 186 V HA -0.159 3.962 4.120 0.000 0.000 0.248 186 V C 2.495 178.655 176.094 0.110 0.000 1.055 186 V CA 2.064 64.416 62.300 0.086 0.000 1.038 186 V CB -0.462 31.409 31.823 0.079 0.000 0.651 186 V HN 0.947 nan 8.190 nan 0.000 0.450 187 E N 0.634 120.919 120.200 0.141 0.000 2.028 187 E HA -0.266 4.084 4.350 0.000 0.000 0.191 187 E C 2.244 178.994 176.600 0.250 0.000 0.988 187 E CA 1.600 58.145 56.400 0.242 0.000 0.799 187 E CB -0.099 29.702 29.700 0.169 0.000 0.755 187 E HN 0.878 nan 8.360 nan 0.000 0.447 188 E N -0.056 120.233 120.200 0.149 0.000 2.338 188 E HA -0.149 4.201 4.350 0.000 0.000 0.197 188 E C 2.172 178.839 176.600 0.111 0.000 1.007 188 E CA 0.857 57.333 56.400 0.128 0.000 0.849 188 E CB -0.330 29.413 29.700 0.072 0.000 0.774 188 E HN 0.233 nan 8.360 nan 0.000 0.506 189 C N 0.351 119.708 119.300 0.095 0.000 2.505 189 C HA 0.051 4.511 4.460 0.000 0.000 0.279 189 C C 2.545 177.564 174.990 0.048 0.000 1.316 189 C CA 0.319 59.385 59.018 0.081 0.000 1.720 189 C CB -0.641 27.149 27.740 0.083 0.000 2.050 189 C HN 0.379 nan 8.230 nan 0.000 0.493 190 V N 1.387 121.299 119.914 -0.004 0.000 2.515 190 V HA -0.180 3.940 4.120 0.000 0.000 0.250 190 V C 2.600 178.566 176.094 -0.212 0.000 1.058 190 V CA 2.216 64.401 62.300 -0.192 0.000 1.064 190 V CB -0.827 30.727 31.823 -0.449 0.000 0.675 190 V HN 0.603 nan 8.190 nan 0.000 0.461 191 K N 0.013 120.433 120.400 0.034 0.000 2.001 191 K HA -0.195 4.125 4.320 0.000 0.000 0.208 191 K C 2.187 178.866 176.600 0.131 0.000 1.048 191 K CA 1.610 58.014 56.287 0.195 0.000 0.932 191 K CB -0.267 32.417 32.500 0.306 0.000 0.715 191 K HN 0.329 nan 8.250 nan 0.000 0.437 192 L N 1.450 122.757 121.223 0.141 0.000 2.127 192 L HA -0.154 4.186 4.340 0.000 0.000 0.211 192 L C 1.914 178.896 176.870 0.186 0.000 1.089 192 L CA 1.944 56.905 54.840 0.203 0.000 0.757 192 L CB -0.702 41.471 42.059 0.189 0.000 0.899 192 L HN 0.216 nan 8.230 nan 0.000 0.434 193 T N -1.542 113.060 114.554 0.081 0.000 2.812 193 T HA -0.099 4.252 4.350 0.000 0.000 0.264 193 T C 1.917 176.596 174.700 -0.035 0.000 1.042 193 T CA 1.472 63.586 62.100 0.023 0.000 1.140 193 T CB -0.220 68.631 68.868 -0.027 0.000 0.870 193 T HN 0.205 nan 8.240 nan 0.000 0.445 194 V N 1.312 121.193 119.914 -0.055 0.000 2.453 194 V HA -0.093 4.027 4.120 0.000 0.000 0.247 194 V C 2.585 178.628 176.094 -0.084 0.000 1.048 194 V CA 1.379 63.637 62.300 -0.070 0.000 1.049 194 V CB -0.574 31.220 31.823 -0.049 0.000 0.672 194 V HN 0.335 nan 8.190 nan 0.000 0.457 195 R N 1.024 121.494 120.500 -0.049 0.000 2.083 195 R HA -0.174 4.167 4.340 0.000 0.000 0.237 195 R C 2.685 178.640 176.300 -0.574 0.000 1.137 195 R CA 1.940 57.947 56.100 -0.155 0.000 0.951 195 R CB -0.602 29.765 30.300 0.112 0.000 0.851 195 R HN 0.704 nan 8.270 nan 0.000 0.434 196 S N 0.720 116.090 115.700 -0.552 0.000 2.399 196 S HA -0.125 4.346 4.470 0.000 0.000 0.231 196 S C 2.023 176.385 174.600 -0.397 0.000 1.022 196 S CA 1.002 58.778 58.200 -0.707 0.000 0.983 196 S CB -0.387 62.787 63.200 -0.043 0.000 0.803 196 S HN 0.239 nan 8.310 nan 0.000 0.480 197 L N 0.517 121.595 121.223 -0.242 0.000 2.131 197 L HA 0.147 4.487 4.340 0.000 0.000 0.206 197 L C 2.406 179.173 176.870 -0.171 0.000 1.087 197 L CA 0.752 55.491 54.840 -0.169 0.000 0.767 197 L CB -0.440 41.547 42.059 -0.120 0.000 0.917 197 L HN 0.306 nan 8.230 nan 0.000 0.441 198 L N -0.435 120.675 121.223 -0.188 0.000 2.353 198 L HA -0.167 4.173 4.340 0.000 0.000 0.220 198 L C 2.303 179.077 176.870 -0.161 0.000 1.133 198 L CA 0.583 55.335 54.840 -0.147 0.000 0.798 198 L CB -0.453 41.532 42.059 -0.124 0.000 0.922 198 L HN 0.290 nan 8.230 nan 0.000 0.445 199 E N -0.387 119.670 120.200 -0.239 0.000 2.347 199 E HA -0.086 4.264 4.350 0.000 0.000 0.196 199 E C 1.790 178.322 176.600 -0.112 0.000 1.008 199 E CA 0.894 57.178 56.400 -0.192 0.000 0.852 199 E CB 0.350 29.892 29.700 -0.264 0.000 0.783 199 E HN 0.382 nan 8.360 nan 0.000 0.505 200 V N -0.776 119.073 119.914 -0.110 0.000 3.408 200 V HA -0.011 4.109 4.120 0.000 0.000 0.263 200 V C 1.856 177.909 176.094 -0.067 0.000 1.503 200 V CA 0.200 62.454 62.300 -0.076 0.000 1.046 200 V CB 0.930 32.709 31.823 -0.072 0.000 0.851 200 V HN -0.049 nan 8.190 nan 0.000 0.435 201 V N -0.201 119.668 119.914 -0.076 0.000 2.809 201 V HA -0.029 4.091 4.120 0.000 0.000 0.256 201 V C 0.769 176.834 176.094 -0.049 0.000 1.080 201 V CA 0.719 62.981 62.300 -0.062 0.000 1.102 201 V CB -0.695 31.089 31.823 -0.066 0.000 0.705 201 V HN 0.753 nan 8.190 nan 0.000 0.475 202 Q N 0.457 120.228 119.800 -0.049 0.000 2.398 202 Q HA -0.170 4.170 4.340 0.000 0.000 0.355 202 Q C 0.462 176.443 176.000 -0.031 0.000 1.334 202 Q CA 1.199 56.980 55.803 -0.037 0.000 0.993 202 Q CB -2.275 26.445 28.738 -0.030 0.000 1.112 202 Q HN 0.693 nan 8.270 nan 0.000 0.305 207 A N 1.495 124.308 122.820 -0.010 0.000 1.908 207 A HA -0.028 4.292 4.320 0.000 0.000 0.218 207 A C 2.141 179.721 177.584 -0.007 0.000 1.181 207 A CA 2.273 54.308 52.037 -0.003 0.000 0.627 207 A CB -0.096 18.906 19.000 0.004 0.000 0.818 207 A HN 0.860 nan 8.150 nan 0.000 0.445 208 K N -0.724 119.670 120.400 -0.009 0.000 2.404 208 K HA 0.165 4.485 4.320 0.000 0.000 0.194 208 K C 0.355 176.944 176.600 -0.019 0.000 1.023 208 K CA 0.642 56.922 56.287 -0.011 0.000 1.094 208 K CB -0.010 32.485 32.500 -0.008 0.000 0.841 208 K HN 0.301 nan 8.250 nan 0.000 0.523 209 N N 0.711 119.397 118.700 -0.024 0.000 2.214 209 N HA 0.199 4.939 4.740 0.000 0.000 0.214 209 N C -0.755 174.729 175.510 -0.043 0.000 1.132 209 N CA 0.055 53.085 53.050 -0.033 0.000 0.856 209 N CB 0.895 39.362 38.487 -0.033 0.000 1.020 209 N HN 0.224 nan 8.380 nan 0.000 0.509 210 I N 1.645 122.191 120.570 -0.039 0.000 2.512 210 I HA 0.166 4.336 4.170 0.000 0.000 0.287 210 I C -0.823 175.266 176.117 -0.046 0.000 1.069 210 I CA -0.613 60.658 61.300 -0.050 0.000 1.056 210 I CB 2.050 40.020 38.000 -0.050 0.000 1.229 210 I HN -0.003 nan 8.210 nan 0.000 0.429 211 E N 6.798 126.965 120.200 -0.055 0.000 2.210 211 E HA 0.696 5.047 4.350 0.000 0.000 0.266 211 E C -1.413 175.150 176.600 -0.061 0.000 0.883 211 E CA -0.840 55.531 56.400 -0.050 0.000 0.761 211 E CB 2.751 32.426 29.700 -0.043 0.000 1.156 211 E HN 0.196 nan 8.360 nan 0.000 0.412 212 I N 1.837 122.370 120.570 -0.062 0.000 2.648 212 I HA 0.439 4.609 4.170 0.000 0.000 0.304 212 I C -0.217 175.871 176.117 -0.047 0.000 1.009 212 I CA -1.071 60.185 61.300 -0.073 0.000 1.114 212 I CB 2.018 39.945 38.000 -0.121 0.000 1.293 212 I HN 0.646 nan 8.210 nan 0.000 0.449 213 T N 3.985 118.516 114.554 -0.038 0.000 2.991 213 T HA 0.550 4.900 4.350 0.000 0.000 0.303 213 T C -0.866 173.833 174.700 -0.002 0.000 1.015 213 T CA -0.402 61.690 62.100 -0.013 0.000 1.007 213 T CB 1.691 70.556 68.868 -0.006 0.000 1.034 213 T HN 0.186 nan 8.240 nan 0.000 0.446 214 V N 3.575 123.499 119.914 0.016 0.000 2.435 214 V HA 0.645 4.766 4.120 0.000 0.000 0.290 214 V C -0.145 175.994 176.094 0.075 0.000 1.030 214 V CA -0.758 61.566 62.300 0.040 0.000 0.881 214 V CB 1.739 33.585 31.823 0.038 0.000 0.983 214 V HN 0.648 nan 8.190 nan 0.000 0.445 215 V N 6.392 126.378 119.914 0.120 0.000 2.409 215 V HA 0.605 4.725 4.120 0.000 0.000 0.291 215 V C -0.250 176.047 176.094 0.339 0.000 1.020 215 V CA -0.386 62.031 62.300 0.194 0.000 0.848 215 V CB 1.494 33.427 31.823 0.183 0.000 0.990 215 V HN 0.960 nan 8.190 nan 0.000 0.430 216 K N 6.001 126.532 120.400 0.218 0.000 2.306 216 K HA 0.630 4.950 4.320 0.000 0.000 0.236 216 K C -2.709 173.666 176.600 -0.375 0.000 1.013 216 K CA -2.013 54.272 56.287 -0.004 0.000 0.857 216 K CB 1.886 34.353 32.500 -0.055 0.000 1.214 216 K HN 0.386 nan 8.250 nan 0.000 0.449 217 P HA -0.060 nan 4.420 nan 0.000 0.270 217 P C -1.112 176.012 177.300 -0.294 0.000 1.227 217 P CA 0.417 62.948 63.100 -0.948 0.000 0.788 217 P CB 0.221 31.440 31.700 -0.801 0.000 0.926 218 D N 0.153 120.473 120.400 -0.134 0.000 2.705 218 D HA -0.151 4.489 4.640 0.000 0.000 0.240 218 D C -0.360 175.944 176.300 0.006 0.000 1.137 218 D CA 1.424 55.399 54.000 -0.042 0.000 0.677 218 D CB -2.263 38.499 40.800 -0.063 0.000 1.049 218 D HN 0.394 nan 8.370 nan 0.000 0.427 219 S N -1.585 114.163 115.700 0.080 0.000 3.587 219 S HA -0.266 4.204 4.470 0.000 0.000 0.337 219 S C 0.084 174.724 174.600 0.067 0.000 1.119 219 S CA 0.906 59.170 58.200 0.107 0.000 0.976 219 S CB -0.652 62.598 63.200 0.082 0.000 0.922 219 S HN 0.602 nan 8.310 nan 0.000 0.503 220 D N 1.264 121.691 120.400 0.045 0.000 2.441 220 D HA 0.543 5.183 4.640 0.000 0.000 0.221 220 D C -0.169 176.167 176.300 0.060 0.000 1.156 220 D CA -0.085 53.934 54.000 0.031 0.000 0.896 220 D CB 0.047 40.843 40.800 -0.007 0.000 1.028 220 D HN 0.461 nan 8.370 nan 0.000 0.509 221 I N 2.915 123.521 120.570 0.060 0.000 2.545 221 I HA 0.473 4.644 4.170 0.000 0.000 0.292 221 I C -0.686 175.458 176.117 0.044 0.000 1.040 221 I CA -1.137 60.201 61.300 0.063 0.000 1.068 221 I CB 2.340 40.380 38.000 0.067 0.000 1.251 221 I HN 0.034 nan 8.210 nan 0.000 0.424 222 V N 4.932 124.870 119.914 0.040 0.000 3.048 222 V HA 0.811 4.932 4.120 0.000 0.000 0.303 222 V C -1.276 174.831 176.094 0.022 0.000 1.214 222 V CA -0.274 62.044 62.300 0.030 0.000 0.984 222 V CB 2.144 33.985 31.823 0.029 0.000 1.054 222 V HN 0.825 nan 8.190 nan 0.000 0.430 223 A N 5.806 128.637 122.820 0.017 0.000 2.292 223 A HA 0.854 5.175 4.320 0.000 0.000 0.319 223 A C -0.885 176.704 177.584 0.009 0.000 1.206 223 A CA -0.529 51.513 52.037 0.008 0.000 0.835 223 A CB 0.979 19.983 19.000 0.006 0.000 1.164 223 A HN 0.866 nan 8.150 nan 0.000 0.505 224 L N 1.680 122.904 121.223 0.002 0.000 2.464 224 L HA 0.373 4.713 4.340 0.000 0.000 0.264 224 L C 1.278 178.156 176.870 0.013 0.000 1.199 224 L CA 0.701 55.547 54.840 0.012 0.000 0.818 224 L CB 0.893 42.952 42.059 0.001 0.000 1.102 224 L HN 0.838 nan 8.230 nan 0.000 0.473 225 S N -0.764 114.950 115.700 0.025 0.000 2.687 225 S HA 0.378 4.848 4.470 0.000 0.000 0.283 225 S C 1.103 175.718 174.600 0.025 0.000 1.170 225 S CA -0.306 57.907 58.200 0.021 0.000 1.008 225 S CB 1.255 64.469 63.200 0.023 0.000 1.026 225 S HN 0.509 nan 8.310 nan 0.000 0.541 226 S N 1.373 117.084 115.700 0.018 0.000 2.378 226 S HA -0.214 4.256 4.470 0.000 0.000 0.229 226 S C 1.698 176.317 174.600 0.032 0.000 1.052 226 S CA 2.165 60.376 58.200 0.019 0.000 1.084 226 S CB -0.794 62.413 63.200 0.012 0.000 0.950 226 S HN 0.840 nan 8.310 nan 0.000 0.440 227 E N 1.415 121.635 120.200 0.032 0.000 2.012 227 E HA -0.162 4.188 4.350 0.000 0.000 0.197 227 E C 2.130 178.768 176.600 0.063 0.000 1.007 227 E CA 1.484 57.906 56.400 0.037 0.000 0.816 227 E CB -0.462 29.255 29.700 0.028 0.000 0.762 227 E HN 0.602 nan 8.360 nan 0.000 0.451 228 E N 0.273 120.518 120.200 0.076 0.000 2.136 228 E HA -0.237 4.113 4.350 0.000 0.000 0.202 228 E C 2.174 178.913 176.600 0.232 0.000 1.019 228 E CA 1.405 57.885 56.400 0.133 0.000 0.819 228 E CB -0.350 29.423 29.700 0.121 0.000 0.739 228 E HN 0.330 nan 8.360 nan 0.000 0.458 229 I N 0.811 121.470 120.570 0.148 0.000 2.277 229 I HA -0.190 3.981 4.170 0.000 0.000 0.243 229 I C 2.344 178.553 176.117 0.154 0.000 1.094 229 I CA 0.852 62.238 61.300 0.143 0.000 1.393 229 I CB -0.412 37.609 38.000 0.035 0.000 1.078 229 I HN 0.064 nan 8.210 nan 0.000 0.417 230 N N 1.153 119.906 118.700 0.089 0.000 2.192 230 N HA -0.246 4.494 4.740 0.000 0.000 0.188 230 N C 1.886 177.436 175.510 0.067 0.000 1.013 230 N CA 1.562 54.649 53.050 0.061 0.000 0.863 230 N CB -0.034 38.475 38.487 0.036 0.000 0.990 230 N HN 0.359 nan 8.380 nan 0.000 0.430 231 Q N -1.523 118.323 119.800 0.076 0.000 2.079 231 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 231 Q C 1.524 177.522 176.000 -0.003 0.000 0.974 231 Q CA 1.369 57.180 55.803 0.015 0.000 0.840 231 Q CB -0.198 28.525 28.738 -0.025 0.000 0.898 231 Q HN 0.560 nan 8.270 nan 0.000 0.430 232 Y N 0.017 120.319 120.300 0.003 0.000 2.181 232 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 232 Y C 2.335 178.236 175.900 0.001 0.000 1.146 232 Y CA 1.015 59.118 58.100 0.005 0.000 1.164 232 Y CB -0.243 38.221 38.460 0.007 0.000 0.982 232 Y HN -0.090 nan 8.280 nan 0.000 0.515 233 V N -0.817 119.189 119.914 0.154 0.000 2.255 233 V HA -0.347 3.773 4.120 0.000 0.000 0.247 233 V C 2.211 178.332 176.094 0.045 0.000 1.051 233 V CA 2.419 64.765 62.300 0.076 0.000 1.018 233 V CB -1.251 30.600 31.823 0.047 0.000 0.641 233 V HN 0.418 nan 8.190 nan 0.000 0.445 234 T N -0.612 113.960 114.554 0.030 0.000 2.635 234 T HA -0.348 4.002 4.350 0.000 0.000 0.267 234 T C 1.932 176.633 174.700 0.002 0.000 1.040 234 T CA 2.142 64.248 62.100 0.010 0.000 1.156 234 T CB -0.353 68.514 68.868 -0.001 0.000 0.863 234 T HN 0.534 nan 8.240 nan 0.000 0.430 235 Q N 0.006 119.800 119.800 -0.011 0.000 2.226 235 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 235 Q C 2.181 178.186 176.000 0.008 0.000 0.975 235 Q CA 1.032 56.823 55.803 -0.021 0.000 0.866 235 Q CB -0.211 28.487 28.738 -0.067 0.000 0.915 235 Q HN 0.582 nan 8.270 nan 0.000 0.440 236 I N -0.034 120.554 120.570 0.030 0.000 2.480 236 I HA -0.168 4.002 4.170 0.000 0.000 0.251 236 I C 1.778 177.913 176.117 0.030 0.000 1.124 236 I CA 0.793 62.119 61.300 0.044 0.000 1.444 236 I CB -0.205 37.832 38.000 0.062 0.000 1.098 236 I HN 0.191 nan 8.210 nan 0.000 0.428 237 E N 0.766 120.978 120.200 0.021 0.000 2.265 237 E HA -0.233 4.118 4.350 0.000 0.000 0.196 237 E C 2.084 178.692 176.600 0.013 0.000 0.996 237 E CA 0.884 57.292 56.400 0.014 0.000 0.832 237 E CB -0.002 29.703 29.700 0.009 0.000 0.756 237 E HN 0.575 nan 8.360 nan 0.000 0.491 238 Q N 0.279 120.086 119.800 0.011 0.000 2.137 238 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 238 Q C 1.876 177.883 176.000 0.012 0.000 0.960 238 Q CA 0.623 56.431 55.803 0.008 0.000 0.847 238 Q CB 0.167 28.906 28.738 0.002 0.000 0.915 238 Q HN 0.201 nan 8.270 nan 0.000 0.448 239 E N 1.306 121.517 120.200 0.019 0.000 2.160 239 E HA -0.189 4.162 4.350 0.000 0.000 0.195 239 E C 1.600 178.215 176.600 0.026 0.000 0.991 239 E CA 1.178 57.593 56.400 0.025 0.000 0.810 239 E CB -0.007 29.715 29.700 0.038 0.000 0.742 239 E HN 0.377 nan 8.360 nan 0.000 0.466 240 K N 0.715 121.130 120.400 0.026 0.000 1.995 240 K HA -0.047 4.273 4.320 0.000 0.000 0.207 240 K C 2.369 178.980 176.600 0.017 0.000 1.041 240 K CA 0.802 57.103 56.287 0.025 0.000 0.942 240 K CB -0.185 32.329 32.500 0.023 0.000 0.731 240 K HN 0.042 nan 8.250 nan 0.000 0.439 241 Q N 1.281 121.089 119.800 0.013 0.000 2.152 241 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 241 Q C 0.722 176.727 176.000 0.009 0.000 0.985 241 Q CA 1.278 57.087 55.803 0.010 0.000 0.863 241 Q CB -0.093 28.649 28.738 0.007 0.000 0.904 241 Q HN 0.340 nan 8.270 nan 0.000 0.422 242 E N 0.847 121.053 120.200 0.009 0.000 2.506 242 E HA -0.040 4.310 4.350 0.000 0.000 0.210 242 E C 0.049 176.654 176.600 0.009 0.000 1.325 242 E CA 0.005 56.410 56.400 0.008 0.000 1.273 242 E CB -0.055 29.650 29.700 0.007 0.000 1.276 242 E HN 0.203 nan 8.360 nan 0.000 0.442 243 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 0.011 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481