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 3gpj_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 0.000 174.940 174.900 0.067 0.000 0.946 7 G CA 0.000 45.128 45.100 0.046 0.000 0.502 8 Y N 3.675 123.961 120.300 -0.023 0.000 2.436 8 Y HA 0.466 5.016 4.550 0.000 0.000 0.336 8 Y C 0.253 176.133 175.900 -0.034 0.000 1.049 8 Y CA -0.123 57.962 58.100 -0.026 0.000 1.294 8 Y CB 1.175 39.620 38.460 -0.025 0.000 1.179 8 Y HN 0.279 nan 8.280 nan 0.000 0.520 9 D N 3.981 124.049 120.400 -0.554 0.000 2.651 9 D HA 0.049 4.689 4.640 0.000 0.000 0.280 9 D C -0.090 175.931 176.300 -0.466 0.000 1.496 9 D CA -0.369 53.392 54.000 -0.397 0.000 0.792 9 D CB -0.141 40.536 40.800 -0.205 0.000 1.144 9 D HN 0.335 nan 8.370 nan 0.000 0.470 10 R N 1.139 121.159 120.500 -0.800 0.000 2.537 10 R HA 0.265 4.605 4.340 0.000 0.000 0.281 10 R C -0.092 176.050 176.300 -0.262 0.000 0.988 10 R CA 0.254 56.073 56.100 -0.468 0.000 1.077 10 R CB 0.611 30.646 30.300 -0.443 0.000 0.932 10 R HN 0.267 nan 8.270 nan 0.000 0.409 11 A N 6.365 129.090 122.820 -0.159 0.000 2.457 11 A HA 0.144 4.464 4.320 0.000 0.000 0.298 11 A C 1.343 178.881 177.584 -0.076 0.000 1.288 11 A CA -0.201 51.769 52.037 -0.112 0.000 0.956 11 A CB 0.005 18.951 19.000 -0.090 0.000 1.135 11 A HN 0.824 nan 8.150 nan 0.000 0.535 12 L N 1.663 122.849 121.223 -0.061 0.000 2.416 12 L HA 0.039 4.379 4.340 0.000 0.000 0.216 12 L C 1.471 178.317 176.870 -0.040 0.000 1.098 12 L CA 0.418 55.246 54.840 -0.019 0.000 0.840 12 L CB -0.137 41.935 42.059 0.021 0.000 0.981 12 L HN 0.663 nan 8.230 nan 0.000 0.462 13 S N -0.536 115.114 115.700 -0.082 0.000 4.093 13 S HA 0.053 4.523 4.470 0.000 0.000 0.213 13 S C -0.063 174.415 174.600 -0.204 0.000 1.039 13 S CA -0.362 57.759 58.200 -0.131 0.000 1.687 13 S CB 0.128 63.252 63.200 -0.126 0.000 0.882 13 S HN 0.359 nan 8.310 nan 0.000 0.701 14 D N 1.364 121.865 120.400 0.168 0.000 2.937 14 D HA 0.010 4.650 4.640 0.000 0.000 0.218 14 D C -0.729 175.816 176.300 0.409 0.000 1.082 14 D CA 0.701 54.794 54.000 0.155 0.000 1.387 14 D CB -1.304 39.512 40.800 0.027 0.000 1.187 14 D HN 0.102 nan 8.370 nan 0.000 0.449 15 F N -0.287 119.614 119.950 -0.081 0.000 2.619 15 F HA 0.384 4.911 4.527 0.000 0.000 0.308 15 F C 0.129 175.856 175.800 -0.122 0.000 1.097 15 F CA -1.263 56.668 58.000 -0.115 0.000 0.953 15 F CB 1.766 40.716 39.000 -0.082 0.000 1.287 15 F HN -0.033 nan 8.300 nan 0.000 0.446 16 S N 0.585 116.300 115.700 0.026 0.000 2.664 16 S HA 0.574 5.044 4.470 0.000 0.000 0.304 16 S C -2.461 172.123 174.600 -0.027 0.000 1.099 16 S CA -1.727 56.457 58.200 -0.026 0.000 1.003 16 S CB 1.987 65.091 63.200 -0.160 0.000 1.092 16 S HN 0.348 nan 8.310 nan 0.000 0.525 17 P HA -0.180 nan 4.420 nan 0.000 0.226 17 P C 0.716 177.965 177.300 -0.085 0.000 1.139 17 P CA 1.031 64.115 63.100 -0.027 0.000 0.777 17 P CB -0.298 31.406 31.700 0.006 0.000 0.757 18 E N 0.177 120.319 120.200 -0.096 0.000 2.431 18 E HA -0.268 4.082 4.350 0.000 0.000 0.223 18 E C 1.035 177.517 176.600 -0.197 0.000 1.242 18 E CA 0.553 56.889 56.400 -0.107 0.000 1.008 18 E CB -1.478 28.174 29.700 -0.081 0.000 0.986 18 E HN 0.347 nan 8.360 nan 0.000 0.691 19 G N 0.750 109.440 108.800 -0.184 0.000 2.379 19 G HA2 -0.311 3.649 3.960 0.000 0.000 0.297 19 G HA3 -0.311 3.649 3.960 0.000 0.000 0.297 19 G C -0.300 174.702 174.900 0.170 0.000 1.004 19 G CA 1.111 46.169 45.100 -0.070 0.000 0.921 19 G HN 0.667 nan 8.290 nan 0.000 0.511 20 H N -1.785 117.216 119.070 -0.114 0.000 2.731 20 H HA 0.605 5.161 4.556 0.000 0.000 0.368 20 H C 0.003 175.086 175.328 -0.408 0.000 1.168 20 H CA -1.274 54.612 56.048 -0.270 0.000 1.181 20 H CB 1.870 31.323 29.762 -0.515 0.000 1.743 20 H HN 0.099 nan 8.280 nan 0.000 0.547 21 I N 3.158 123.572 120.570 -0.259 0.000 2.555 21 I HA 0.006 4.176 4.170 0.000 0.000 0.275 21 I C 0.043 175.979 176.117 -0.301 0.000 1.082 21 I CA -0.257 60.843 61.300 -0.332 0.000 1.167 21 I CB 0.315 38.124 38.000 -0.319 0.000 1.312 21 I HN 0.552 nan 8.210 nan 0.000 0.493 22 F N 1.910 121.717 119.950 -0.238 0.000 2.147 22 F HA -0.259 4.268 4.527 0.000 0.000 0.301 22 F C 2.513 177.838 175.800 -0.793 0.000 1.084 22 F CA 1.344 58.990 58.000 -0.590 0.000 1.268 22 F CB -0.503 38.096 39.000 -0.669 0.000 1.009 22 F HN 0.478 nan 8.300 nan 0.000 0.486 23 Q N 0.098 119.740 119.800 -0.262 0.000 2.135 23 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 23 Q C 2.601 178.566 176.000 -0.059 0.000 0.981 23 Q CA 1.319 57.040 55.803 -0.137 0.000 0.856 23 Q CB -0.800 27.910 28.738 -0.047 0.000 0.902 23 Q HN 0.342 nan 8.270 nan 0.000 0.425 24 V N 0.402 120.269 119.914 -0.079 0.000 2.453 24 V HA -0.195 3.925 4.120 0.000 0.000 0.247 24 V C 2.136 178.237 176.094 0.011 0.000 1.048 24 V CA 1.616 63.902 62.300 -0.023 0.000 1.049 24 V CB -0.398 31.396 31.823 -0.049 0.000 0.672 24 V HN 0.303 nan 8.190 nan 0.000 0.457 25 E N -0.602 119.587 120.200 -0.019 0.000 2.051 25 E HA -0.200 4.150 4.350 0.000 0.000 0.192 25 E C 2.210 178.947 176.600 0.228 0.000 0.991 25 E CA 1.483 57.926 56.400 0.073 0.000 0.799 25 E CB -0.147 29.614 29.700 0.101 0.000 0.748 25 E HN 0.642 nan 8.360 nan 0.000 0.449 26 Y N -0.051 120.307 120.300 0.096 0.000 2.333 26 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 26 Y C 2.143 178.071 175.900 0.046 0.000 1.144 26 Y CA 0.649 58.787 58.100 0.064 0.000 1.228 26 Y CB -1.152 37.345 38.460 0.061 0.000 0.985 26 Y HN 0.089 nan 8.280 nan 0.000 0.542 27 A N 0.180 123.120 122.820 0.201 0.000 1.902 27 A HA -0.164 4.156 4.320 0.000 0.000 0.217 27 A C 2.427 180.076 177.584 0.107 0.000 1.181 27 A CA 1.438 53.551 52.037 0.127 0.000 0.623 27 A CB -1.112 17.946 19.000 0.096 0.000 0.818 27 A HN 0.436 nan 8.150 nan 0.000 0.443 28 L N -0.515 120.770 121.223 0.104 0.000 2.042 28 L HA -0.194 4.146 4.340 0.000 0.000 0.210 28 L C 2.613 179.528 176.870 0.074 0.000 1.076 28 L CA 1.327 56.214 54.840 0.078 0.000 0.749 28 L CB -0.435 41.665 42.059 0.069 0.000 0.893 28 L HN 0.349 nan 8.230 nan 0.000 0.432 29 E N -0.055 120.202 120.200 0.096 0.000 2.160 29 E HA -0.231 4.119 4.350 0.000 0.000 0.195 29 E C 2.204 178.829 176.600 0.043 0.000 0.991 29 E CA 1.331 57.769 56.400 0.063 0.000 0.810 29 E CB -0.266 29.467 29.700 0.055 0.000 0.742 29 E HN 0.515 nan 8.360 nan 0.000 0.466 30 A N 0.729 123.584 122.820 0.058 0.000 1.969 30 A HA -0.092 4.228 4.320 0.000 0.000 0.218 30 A C 2.552 180.165 177.584 0.048 0.000 1.169 30 A CA 1.088 53.154 52.037 0.048 0.000 0.635 30 A CB -0.336 18.701 19.000 0.060 0.000 0.810 30 A HN 0.142 nan 8.150 nan 0.000 0.445 31 V N 0.188 120.133 119.914 0.052 0.000 2.379 31 V HA -0.220 3.900 4.120 0.000 0.000 0.245 31 V C 2.313 178.419 176.094 0.019 0.000 1.044 31 V CA 2.111 64.438 62.300 0.045 0.000 1.036 31 V CB -0.627 31.221 31.823 0.041 0.000 0.664 31 V HN 0.536 nan 8.190 nan 0.000 0.453 32 K N 0.208 120.617 120.400 0.015 0.000 2.147 32 K HA -0.190 4.130 4.320 0.000 0.000 0.205 32 K C 2.316 178.913 176.600 -0.006 0.000 1.049 32 K CA 1.381 57.668 56.287 0.001 0.000 0.936 32 K CB -0.224 32.280 32.500 0.007 0.000 0.722 32 K HN 0.318 nan 8.250 nan 0.000 0.446 33 R N 1.406 121.907 120.500 0.001 0.000 2.236 33 R HA -0.018 4.322 4.340 0.000 0.000 0.208 33 R C 0.746 177.041 176.300 -0.008 0.000 1.036 33 R CA 0.353 56.451 56.100 -0.005 0.000 1.001 33 R CB -0.043 30.256 30.300 -0.001 0.000 0.896 33 R HN 0.113 nan 8.270 nan 0.000 0.464 34 G N 0.528 109.326 108.800 -0.003 0.000 2.606 34 G HA2 0.065 4.026 3.960 0.000 0.000 0.252 34 G HA3 0.065 4.026 3.960 0.000 0.000 0.252 34 G C -0.214 174.655 174.900 -0.050 0.000 1.206 34 G CA -0.046 45.046 45.100 -0.013 0.000 0.861 34 G HN 0.372 nan 8.290 nan 0.000 0.561 35 T N -2.337 112.169 114.554 -0.080 0.000 2.855 35 T HA 0.130 4.481 4.350 0.000 0.000 0.314 35 T C 0.673 175.301 174.700 -0.120 0.000 1.077 35 T CA -0.480 61.560 62.100 -0.101 0.000 1.095 35 T CB 0.634 69.427 68.868 -0.125 0.000 0.987 35 T HN 0.658 nan 8.240 nan 0.000 0.546 36 C N 2.490 121.724 119.300 -0.109 0.000 2.601 36 C HA 0.726 5.186 4.460 0.000 0.000 0.409 36 C C 0.510 175.417 174.990 -0.137 0.000 1.293 36 C CA 0.178 59.129 59.018 -0.112 0.000 2.101 36 C CB -1.305 26.378 27.740 -0.096 0.000 2.639 36 C HN 1.187 nan 8.230 nan 0.000 0.592 37 A N 4.722 127.459 122.820 -0.138 0.000 2.422 37 A HA 0.767 5.087 4.320 0.000 0.000 0.302 37 A C -1.006 176.503 177.584 -0.126 0.000 1.041 37 A CA -0.429 51.522 52.037 -0.144 0.000 0.708 37 A CB 1.557 20.456 19.000 -0.169 0.000 1.257 37 A HN 1.505 nan 8.150 nan 0.000 0.414 38 V N 0.923 120.771 119.914 -0.111 0.000 3.007 38 V HA 0.944 5.064 4.120 0.000 0.000 0.311 38 V C -0.158 175.888 176.094 -0.081 0.000 1.120 38 V CA 0.382 62.621 62.300 -0.100 0.000 0.980 38 V CB 2.368 34.141 31.823 -0.083 0.000 1.033 38 V HN 1.754 nan 8.190 nan 0.000 0.429 39 G N 3.583 112.336 108.800 -0.079 0.000 2.732 39 G HA2 0.647 4.607 3.960 0.000 0.000 0.295 39 G HA3 0.647 4.607 3.960 0.000 0.000 0.295 39 G C -1.321 173.553 174.900 -0.043 0.000 1.456 39 G CA -0.008 45.059 45.100 -0.055 0.000 1.050 39 G HN 1.539 nan 8.290 nan 0.000 0.525 40 V N -0.157 119.755 119.914 -0.004 0.000 2.638 40 V HA 0.803 4.923 4.120 0.000 0.000 0.306 40 V C -0.402 175.740 176.094 0.080 0.000 1.052 40 V CA -1.377 60.941 62.300 0.029 0.000 0.885 40 V CB 1.596 33.492 31.823 0.121 0.000 0.999 40 V HN 0.877 nan 8.190 nan 0.000 0.424 41 K N 3.739 124.195 120.400 0.095 0.000 2.183 41 K HA 0.791 5.111 4.320 0.000 0.000 0.274 41 K C 0.396 177.130 176.600 0.225 0.000 1.009 41 K CA -0.163 56.194 56.287 0.115 0.000 0.888 41 K CB 1.887 34.409 32.500 0.038 0.000 1.078 41 K HN 0.907 nan 8.250 nan 0.000 0.459 42 G N 1.593 110.496 108.800 0.171 0.000 2.582 42 G HA2 0.035 3.995 3.960 0.000 0.000 0.232 42 G HA3 0.035 3.995 3.960 0.000 0.000 0.232 42 G C 0.120 175.100 174.900 0.133 0.000 1.458 42 G CA -0.548 44.642 45.100 0.150 0.000 1.062 42 G HN 0.705 nan 8.290 nan 0.000 0.566 43 K N 0.037 120.501 120.400 0.107 0.000 2.361 43 K HA 0.039 4.360 4.320 0.000 0.000 0.194 43 K C 0.384 177.067 176.600 0.138 0.000 1.032 43 K CA 0.612 56.959 56.287 0.100 0.000 1.048 43 K CB 0.060 32.596 32.500 0.059 0.000 0.842 43 K HN 0.586 nan 8.250 nan 0.000 0.526 44 N N 0.022 118.824 118.700 0.171 0.000 2.453 44 N HA 0.042 4.782 4.740 0.000 0.000 0.267 44 N C -0.663 175.021 175.510 0.292 0.000 1.482 44 N CA -0.254 52.913 53.050 0.196 0.000 0.841 44 N CB -0.746 37.792 38.487 0.085 0.000 1.408 44 N HN 0.199 nan 8.380 nan 0.000 0.490 45 C N -2.311 117.231 119.300 0.403 0.000 3.176 45 C HA 0.782 5.242 4.460 0.000 0.000 0.343 45 C C -1.504 173.626 174.990 0.234 0.000 1.332 45 C CA -0.697 58.579 59.018 0.430 0.000 1.200 45 C CB 1.129 29.010 27.740 0.235 0.000 1.440 45 C HN -0.039 nan 8.230 nan 0.000 0.458 46 V N 0.746 120.757 119.914 0.163 0.000 2.876 46 V HA 0.875 4.995 4.120 0.000 0.000 0.312 46 V C -0.522 175.609 176.094 0.062 0.000 1.085 46 V CA -0.476 61.854 62.300 0.050 0.000 0.945 46 V CB 1.759 33.544 31.823 -0.063 0.000 1.017 46 V HN 1.005 nan 8.190 nan 0.000 0.428 47 V N 4.380 124.317 119.914 0.038 0.000 2.789 47 V HA 0.591 4.711 4.120 0.000 0.000 0.311 47 V C -0.752 175.338 176.094 -0.008 0.000 1.073 47 V CA -0.570 61.741 62.300 0.018 0.000 0.921 47 V CB 2.093 33.924 31.823 0.014 0.000 1.009 47 V HN 0.655 nan 8.190 nan 0.000 0.426 48 L N 3.256 124.465 121.223 -0.023 0.000 2.381 48 L HA 0.856 5.196 4.340 0.000 0.000 0.274 48 L C 0.327 177.162 176.870 -0.059 0.000 0.988 48 L CA -0.359 54.457 54.840 -0.040 0.000 0.824 48 L CB 2.092 44.130 42.059 -0.035 0.000 1.263 48 L HN 0.815 nan 8.230 nan 0.000 0.410 49 G N 1.669 110.425 108.800 -0.072 0.000 2.482 49 G HA2 0.674 4.634 3.960 0.000 0.000 0.317 49 G HA3 0.674 4.634 3.960 0.000 0.000 0.317 49 G C -1.301 173.538 174.900 -0.102 0.000 1.241 49 G CA -0.303 44.745 45.100 -0.087 0.000 0.967 49 G HN 0.621 nan 8.290 nan 0.000 0.482 50 C N 0.706 119.941 119.300 -0.108 0.000 2.783 50 C HA 0.621 5.082 4.460 0.000 0.000 0.312 50 C C 0.011 174.932 174.990 -0.114 0.000 1.182 50 C CA -1.022 57.919 59.018 -0.129 0.000 1.432 50 C CB 1.492 29.136 27.740 -0.159 0.000 1.933 50 C HN 0.969 nan 8.230 nan 0.000 0.473 51 E N 1.429 121.559 120.200 -0.116 0.000 2.283 51 E HA 0.611 4.961 4.350 0.000 0.000 0.271 51 E C -0.841 175.703 176.600 -0.093 0.000 1.031 51 E CA -0.584 55.758 56.400 -0.096 0.000 0.868 51 E CB 0.995 30.642 29.700 -0.089 0.000 1.094 51 E HN 0.560 nan 8.360 nan 0.000 0.401 52 R N 2.108 122.565 120.500 -0.072 0.000 2.310 52 R HA 0.279 4.619 4.340 0.000 0.000 0.324 52 R C 0.130 176.400 176.300 -0.050 0.000 0.955 52 R CA -0.787 55.276 56.100 -0.061 0.000 0.830 52 R CB 1.490 31.761 30.300 -0.049 0.000 1.154 52 R HN 0.493 nan 8.270 nan 0.000 0.458 53 R N 0.748 121.219 120.500 -0.048 0.000 2.919 53 R HA -0.063 4.278 4.340 0.000 0.000 0.271 53 R C -0.037 176.246 176.300 -0.029 0.000 0.995 53 R CA 0.799 56.877 56.100 -0.038 0.000 1.158 53 R CB 0.457 30.738 30.300 -0.032 0.000 1.071 53 R HN 0.529 nan 8.270 nan 0.000 0.476 54 S N -0.690 114.995 115.700 -0.025 0.000 2.960 54 S HA 0.048 4.518 4.470 0.000 0.000 0.256 54 S C 0.778 175.368 174.600 -0.016 0.000 1.017 54 S CA -0.297 57.891 58.200 -0.020 0.000 1.144 54 S CB 0.817 64.005 63.200 -0.020 0.000 1.109 54 S HN 0.705 nan 8.310 nan 0.000 0.638 55 T N 2.347 116.891 114.554 -0.015 0.000 2.897 55 T HA 0.025 4.375 4.350 0.000 0.000 0.271 55 T C 0.159 174.853 174.700 -0.010 0.000 1.084 55 T CA 1.111 63.204 62.100 -0.012 0.000 1.123 55 T CB -0.028 68.833 68.868 -0.011 0.000 0.865 55 T HN 0.139 nan 8.240 nan 0.000 0.496 56 L N 0.694 121.911 121.223 -0.010 0.000 2.526 56 L HA 0.531 4.872 4.340 0.000 0.000 0.263 56 L C -0.722 176.143 176.870 -0.009 0.000 0.943 56 L CA -0.850 53.985 54.840 -0.008 0.000 0.859 56 L CB 2.166 44.222 42.059 -0.006 0.000 1.313 56 L HN -0.166 nan 8.230 nan 0.000 0.406 57 K N 4.052 124.447 120.400 -0.008 0.000 2.578 57 K HA 0.616 4.936 4.320 0.000 0.000 0.250 57 K C -0.897 175.699 176.600 -0.006 0.000 0.955 57 K CA -0.364 55.918 56.287 -0.008 0.000 0.825 57 K CB 1.613 34.107 32.500 -0.009 0.000 1.151 57 K HN 0.496 nan 8.250 nan 0.000 0.432 58 L N 3.094 124.313 121.223 -0.005 0.000 4.886 58 L HA 0.037 4.377 4.340 0.000 0.000 0.518 58 L C -0.749 176.119 176.870 -0.003 0.000 0.845 58 L CA 0.349 55.187 54.840 -0.004 0.000 2.020 58 L CB -0.360 41.697 42.059 -0.003 0.000 1.591 58 L HN 0.636 nan 8.230 nan 0.000 0.535 59 Q N -0.473 119.325 119.800 -0.003 0.000 2.407 59 Q HA 0.353 4.693 4.340 0.000 0.000 0.214 59 Q C -0.349 175.650 176.000 -0.001 0.000 1.043 59 Q CA -0.242 55.560 55.803 -0.002 0.000 0.983 59 Q CB 0.846 29.582 28.738 -0.003 0.000 1.211 59 Q HN 0.106 nan 8.270 nan 0.000 0.564 60 D N 0.869 121.270 120.400 0.000 0.000 2.479 60 D HA 0.057 4.697 4.640 0.000 0.000 0.247 60 D C -0.275 176.026 176.300 0.001 0.000 1.119 60 D CA -0.422 53.578 54.000 0.001 0.000 0.922 60 D CB 0.347 41.148 40.800 0.002 0.000 1.014 60 D HN 0.547 nan 8.370 nan 0.000 0.510 61 T N 1.841 116.394 114.554 -0.001 0.000 4.161 61 T HA -0.122 4.228 4.350 0.000 0.000 0.261 61 T C 2.211 176.912 174.700 0.001 0.000 1.039 61 T CA 0.256 62.355 62.100 -0.002 0.000 1.058 61 T CB -1.514 67.351 68.868 -0.005 0.000 1.171 61 T HN 0.633 nan 8.240 nan 0.000 0.635 62 I N -1.441 119.133 120.570 0.007 0.000 2.811 62 I HA -0.329 3.841 4.170 0.000 0.000 0.229 62 I C 0.888 177.011 176.117 0.011 0.000 0.854 62 I CA 1.604 62.909 61.300 0.009 0.000 1.230 62 I CB -2.713 35.292 38.000 0.008 0.000 0.953 62 I HN 0.261 nan 8.210 nan 0.000 0.389 63 T N 5.433 119.993 114.554 0.010 0.000 2.765 63 T HA 0.065 4.415 4.350 0.000 0.000 0.275 63 T C -1.785 172.926 174.700 0.018 0.000 1.007 63 T CA -0.302 61.806 62.100 0.013 0.000 1.175 63 T CB -0.423 68.451 68.868 0.008 0.000 0.993 63 T HN 0.466 nan 8.240 nan 0.000 0.510 64 P HA 0.040 nan 4.420 nan 0.000 0.261 64 P C 0.126 177.451 177.300 0.041 0.000 1.173 64 P CA -0.159 62.966 63.100 0.041 0.000 0.760 64 P CB 0.415 32.150 31.700 0.057 0.000 0.783 65 S N 2.241 117.963 115.700 0.037 0.000 2.645 65 S HA 0.253 4.723 4.470 0.000 0.000 0.266 65 S C 1.088 175.709 174.600 0.034 0.000 1.258 65 S CA -0.408 57.804 58.200 0.020 0.000 0.990 65 S CB 1.251 64.457 63.200 0.010 0.000 0.967 65 S HN 0.236 nan 8.310 nan 0.000 0.556 66 K N -0.160 120.224 120.400 -0.028 0.000 2.305 66 K HA 0.310 4.630 4.320 0.000 0.000 0.199 66 K C -0.259 176.324 176.600 -0.029 0.000 1.047 66 K CA 0.304 56.531 56.287 -0.100 0.000 0.976 66 K CB -0.114 32.247 32.500 -0.231 0.000 0.765 66 K HN 0.535 nan 8.250 nan 0.000 0.474 67 V N 1.107 121.023 119.914 0.002 0.000 2.398 67 V HA 0.352 4.472 4.120 0.000 0.000 0.286 67 V C -0.358 175.766 176.094 0.050 0.000 1.026 67 V CA -0.764 61.550 62.300 0.024 0.000 0.868 67 V CB 1.606 33.428 31.823 -0.003 0.000 0.982 67 V HN -0.007 nan 8.190 nan 0.000 0.443 68 S N 3.840 119.580 115.700 0.067 0.000 2.578 68 S HA 0.573 5.043 4.470 0.000 0.000 0.301 68 S C -0.487 174.130 174.600 0.028 0.000 1.091 68 S CA -0.961 57.270 58.200 0.051 0.000 1.032 68 S CB 1.653 64.889 63.200 0.059 0.000 1.064 68 S HN 0.648 nan 8.310 nan 0.000 0.508 69 K N 1.954 122.367 120.400 0.022 0.000 2.240 69 K HA 0.371 4.691 4.320 0.000 0.000 0.271 69 K C 0.253 176.856 176.600 0.005 0.000 1.018 69 K CA -0.548 55.747 56.287 0.013 0.000 0.874 69 K CB 0.764 33.278 32.500 0.024 0.000 1.098 69 K HN 0.384 nan 8.250 nan 0.000 0.458 70 I N 0.879 121.439 120.570 -0.015 0.000 2.585 70 I HA 0.004 4.174 4.170 0.000 0.000 0.254 70 I C 0.735 176.847 176.117 -0.007 0.000 1.129 70 I CA 1.152 62.440 61.300 -0.020 0.000 1.455 70 I CB -0.478 37.495 38.000 -0.044 0.000 1.111 70 I HN 0.669 nan 8.210 nan 0.000 0.433 71 D N -1.277 119.115 120.400 -0.013 0.000 2.752 71 D HA 0.163 4.803 4.640 0.000 0.000 0.313 71 D C 0.928 177.284 176.300 0.093 0.000 1.225 71 D CA 0.372 54.406 54.000 0.057 0.000 0.976 71 D CB 1.385 42.256 40.800 0.119 0.000 1.443 71 D HN -0.080 nan 8.370 nan 0.000 0.515 72 S N -0.481 115.334 115.700 0.192 0.000 2.423 72 S HA -0.186 4.284 4.470 0.000 0.000 0.231 72 S C 1.413 176.148 174.600 0.225 0.000 1.014 72 S CA 1.427 59.731 58.200 0.173 0.000 0.965 72 S CB -0.552 62.731 63.200 0.138 0.000 0.785 72 S HN 0.633 nan 8.310 nan 0.000 0.495 73 H N 0.006 119.115 119.070 0.066 0.000 2.652 73 H HA 0.566 5.122 4.556 0.000 0.000 0.274 73 H C -0.171 175.222 175.328 0.109 0.000 1.021 73 H CA -0.385 55.725 56.048 0.104 0.000 1.187 73 H CB -0.490 29.339 29.762 0.112 0.000 1.505 73 H HN 0.314 nan 8.280 nan 0.000 0.530 74 V N 1.750 121.514 119.914 -0.250 0.000 2.760 74 V HA 0.469 4.589 4.120 0.000 0.000 0.309 74 V C -0.083 175.957 176.094 -0.090 0.000 1.077 74 V CA -0.965 61.200 62.300 -0.224 0.000 0.910 74 V CB 2.173 33.764 31.823 -0.388 0.000 1.008 74 V HN 0.233 nan 8.190 nan 0.000 0.424 75 V N 2.245 122.132 119.914 -0.045 0.000 3.001 75 V HA 0.863 4.983 4.120 0.000 0.000 0.314 75 V C -0.910 175.179 176.094 -0.007 0.000 1.099 75 V CA -1.008 61.284 62.300 -0.013 0.000 0.989 75 V CB 2.149 33.976 31.823 0.007 0.000 1.040 75 V HN 0.890 nan 8.190 nan 0.000 0.434 76 L N 2.722 123.952 121.223 0.012 0.000 2.476 76 L HA 0.847 5.187 4.340 0.000 0.000 0.269 76 L C -0.206 176.712 176.870 0.081 0.000 0.965 76 L CA -0.016 54.842 54.840 0.030 0.000 0.845 76 L CB 2.007 44.073 42.059 0.011 0.000 1.259 76 L HN 1.099 nan 8.230 nan 0.000 0.403 77 S N 3.258 119.003 115.700 0.074 0.000 2.664 77 S HA 0.887 5.357 4.470 0.000 0.000 0.304 77 S C -0.618 174.072 174.600 0.149 0.000 1.099 77 S CA -0.587 57.660 58.200 0.078 0.000 1.003 77 S CB 1.877 65.055 63.200 -0.037 0.000 1.092 77 S HN 0.720 nan 8.310 nan 0.000 0.525 78 F N -1.871 118.050 119.950 -0.049 0.000 2.711 78 F HA 0.862 5.389 4.527 0.000 0.000 0.313 78 F C -1.146 174.627 175.800 -0.046 0.000 1.141 78 F CA -0.909 57.060 58.000 -0.051 0.000 0.941 78 F CB 1.262 40.233 39.000 -0.048 0.000 1.349 78 F HN 0.540 nan 8.300 nan 0.000 0.464 79 S N 0.531 116.277 115.700 0.078 0.000 2.614 79 S HA 0.875 5.345 4.470 0.000 0.000 0.288 79 S C -0.163 174.551 174.600 0.190 0.000 1.137 79 S CA -0.101 58.098 58.200 -0.002 0.000 0.992 79 S CB 1.155 64.328 63.200 -0.046 0.000 1.026 79 S HN 1.610 nan 8.310 nan 0.000 0.486 80 G N 1.882 110.798 108.800 0.194 0.000 2.291 80 G HA2 0.076 4.036 3.960 0.000 0.000 0.249 80 G HA3 0.076 4.036 3.960 0.000 0.000 0.249 80 G C -1.791 173.239 174.900 0.218 0.000 1.340 80 G CA -1.109 44.103 45.100 0.186 0.000 1.017 80 G HN 0.660 nan 8.290 nan 0.000 0.470 81 L N 1.668 122.983 121.223 0.153 0.000 2.360 81 L HA 0.260 4.600 4.340 0.000 0.000 0.276 81 L C 1.607 178.549 176.870 0.119 0.000 1.121 81 L CA -0.260 54.647 54.840 0.111 0.000 0.845 81 L CB 0.641 42.730 42.059 0.050 0.000 1.143 81 L HN 0.681 nan 8.230 nan 0.000 0.452 82 N N 2.409 121.200 118.700 0.152 0.000 2.080 82 N HA -0.154 4.586 4.740 0.000 0.000 0.189 82 N C 1.899 177.387 175.510 -0.037 0.000 1.036 82 N CA 1.071 54.196 53.050 0.124 0.000 0.846 82 N CB 0.014 38.615 38.487 0.190 0.000 1.015 82 N HN 0.837 nan 8.380 nan 0.000 0.423 83 A N 1.793 124.609 122.820 -0.006 0.000 1.927 83 A HA -0.255 4.065 4.320 0.000 0.000 0.220 83 A C 1.636 179.189 177.584 -0.053 0.000 1.185 83 A CA 2.064 54.085 52.037 -0.026 0.000 0.639 83 A CB -0.574 18.416 19.000 -0.017 0.000 0.820 83 A HN 0.198 nan 8.150 nan 0.000 0.451 84 D N -0.364 120.005 120.400 -0.052 0.000 2.144 84 D HA -0.110 4.531 4.640 0.000 0.000 0.200 84 D C 2.477 178.746 176.300 -0.053 0.000 0.978 84 D CA 1.681 55.677 54.000 -0.007 0.000 0.833 84 D CB -0.379 40.446 40.800 0.043 0.000 0.961 84 D HN 0.615 nan 8.370 nan 0.000 0.470 85 S N 0.539 116.053 115.700 -0.310 0.000 2.382 85 S HA -0.168 4.302 4.470 0.000 0.000 0.228 85 S C 1.914 176.291 174.600 -0.373 0.000 1.027 85 S CA 0.603 58.430 58.200 -0.621 0.000 0.991 85 S CB -0.223 61.957 63.200 -1.700 0.000 0.823 85 S HN 0.172 nan 8.310 nan 0.000 0.469 86 R N 0.577 120.940 120.500 -0.228 0.000 2.080 86 R HA -0.033 4.307 4.340 0.000 0.000 0.236 86 R C 2.198 178.452 176.300 -0.076 0.000 1.137 86 R CA 1.685 57.714 56.100 -0.119 0.000 0.943 86 R CB -0.875 29.388 30.300 -0.061 0.000 0.846 86 R HN 0.411 nan 8.270 nan 0.000 0.431 87 I N 1.181 121.733 120.570 -0.029 0.000 2.248 87 I HA -0.267 3.903 4.170 0.000 0.000 0.248 87 I C 2.356 178.452 176.117 -0.035 0.000 1.107 87 I CA 1.394 62.712 61.300 0.029 0.000 1.373 87 I CB -0.456 37.631 38.000 0.144 0.000 1.055 87 I HN 0.137 nan 8.210 nan 0.000 0.418 88 L N -0.635 120.497 121.223 -0.152 0.000 2.044 88 L HA -0.161 4.179 4.340 0.000 0.000 0.205 88 L C 2.470 179.235 176.870 -0.175 0.000 1.075 88 L CA 1.269 55.925 54.840 -0.307 0.000 0.747 88 L CB -0.425 41.342 42.059 -0.486 0.000 0.903 88 L HN 0.170 nan 8.230 nan 0.000 0.435 89 I N -0.200 120.279 120.570 -0.152 0.000 2.264 89 I HA -0.285 3.885 4.170 0.000 0.000 0.248 89 I C 2.542 178.636 176.117 -0.039 0.000 1.111 89 I CA 1.029 62.276 61.300 -0.089 0.000 1.382 89 I CB -0.187 37.763 38.000 -0.084 0.000 1.060 89 I HN 0.295 nan 8.210 nan 0.000 0.418 90 E N 1.861 122.043 120.200 -0.030 0.000 2.007 90 E HA -0.216 4.134 4.350 0.000 0.000 0.194 90 E C 2.069 178.687 176.600 0.030 0.000 0.999 90 E CA 1.667 58.069 56.400 0.003 0.000 0.811 90 E CB -0.108 29.599 29.700 0.011 0.000 0.762 90 E HN 0.224 nan 8.360 nan 0.000 0.450 91 K N 0.104 120.534 120.400 0.050 0.000 2.127 91 K HA -0.209 4.111 4.320 0.000 0.000 0.208 91 K C 2.141 178.866 176.600 0.208 0.000 1.047 91 K CA 1.268 57.639 56.287 0.141 0.000 0.927 91 K CB -0.318 32.265 32.500 0.138 0.000 0.716 91 K HN 0.241 nan 8.250 nan 0.000 0.450 92 A N 1.618 124.519 122.820 0.135 0.000 1.873 92 A HA -0.151 4.169 4.320 0.000 0.000 0.215 92 A C 2.126 179.718 177.584 0.013 0.000 1.186 92 A CA 1.226 53.327 52.037 0.106 0.000 0.616 92 A CB -0.381 18.639 19.000 0.034 0.000 0.823 92 A HN 0.207 nan 8.150 nan 0.000 0.442 93 R N -0.693 119.813 120.500 0.010 0.000 2.096 93 R HA -0.082 4.258 4.340 0.000 0.000 0.235 93 R C 1.976 178.275 176.300 -0.001 0.000 1.127 93 R CA 1.435 57.536 56.100 0.003 0.000 0.968 93 R CB -0.490 29.815 30.300 0.008 0.000 0.861 93 R HN 0.386 nan 8.270 nan 0.000 0.440 94 V N 0.823 120.738 119.914 0.002 0.000 2.427 94 V HA -0.203 3.918 4.120 0.000 0.000 0.248 94 V C 2.192 178.260 176.094 -0.044 0.000 1.051 94 V CA 1.923 64.220 62.300 -0.005 0.000 1.048 94 V CB -0.350 31.483 31.823 0.016 0.000 0.666 94 V HN 0.287 nan 8.190 nan 0.000 0.456 95 E N 0.967 121.094 120.200 -0.121 0.000 2.150 95 E HA -0.121 4.229 4.350 0.000 0.000 0.193 95 E C 2.077 178.622 176.600 -0.092 0.000 0.985 95 E CA 1.437 57.690 56.400 -0.247 0.000 0.814 95 E CB -0.404 28.830 29.700 -0.777 0.000 0.752 95 E HN 0.492 nan 8.360 nan 0.000 0.466 96 A N 0.575 123.366 122.820 -0.049 0.000 1.908 96 A HA -0.228 4.092 4.320 0.000 0.000 0.218 96 A C 2.144 179.757 177.584 0.049 0.000 1.181 96 A CA 1.722 53.768 52.037 0.015 0.000 0.627 96 A CB -0.539 18.473 19.000 0.019 0.000 0.818 96 A HN 0.262 nan 8.150 nan 0.000 0.445 97 Q N -0.566 119.250 119.800 0.027 0.000 2.083 97 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 97 Q C 2.475 178.488 176.000 0.022 0.000 0.969 97 Q CA 1.559 57.379 55.803 0.028 0.000 0.838 97 Q CB -0.835 27.913 28.738 0.016 0.000 0.900 97 Q HN 0.653 nan 8.270 nan 0.000 0.436 98 S N 0.271 115.976 115.700 0.009 0.000 2.383 98 S HA -0.211 4.260 4.470 0.000 0.000 0.229 98 S C 1.911 176.510 174.600 -0.002 0.000 1.030 98 S CA 1.260 59.458 58.200 -0.004 0.000 1.002 98 S CB -0.254 62.935 63.200 -0.018 0.000 0.829 98 S HN 0.472 nan 8.310 nan 0.000 0.467 99 H N 0.783 119.808 119.070 -0.075 0.000 2.389 99 H HA 0.068 4.625 4.556 0.000 0.000 0.299 99 H C 2.320 177.590 175.328 -0.097 0.000 1.081 99 H CA 1.577 57.555 56.048 -0.116 0.000 1.345 99 H CB -0.043 29.616 29.762 -0.172 0.000 1.393 99 H HN 0.382 nan 8.280 nan 0.000 0.520 100 R N -0.219 120.322 120.500 0.068 0.000 2.066 100 R HA -0.104 4.236 4.340 0.000 0.000 0.232 100 R C 2.571 178.842 176.300 -0.049 0.000 1.131 100 R CA 1.180 57.293 56.100 0.021 0.000 0.955 100 R CB -0.339 29.985 30.300 0.039 0.000 0.851 100 R HN 0.166 nan 8.270 nan 0.000 0.432 101 L N 0.456 121.655 121.223 -0.040 0.000 2.079 101 L HA -0.185 4.155 4.340 0.000 0.000 0.210 101 L C 2.209 179.034 176.870 -0.076 0.000 1.081 101 L CA 2.268 57.080 54.840 -0.047 0.000 0.752 101 L CB -0.494 41.547 42.059 -0.030 0.000 0.896 101 L HN 0.413 nan 8.230 nan 0.000 0.433 102 T N -5.143 109.341 114.554 -0.117 0.000 3.040 102 T HA 0.065 4.416 4.350 0.000 0.000 0.252 102 T C 1.469 176.056 174.700 -0.189 0.000 1.064 102 T CA 0.202 62.222 62.100 -0.134 0.000 1.110 102 T CB -0.043 68.749 68.868 -0.126 0.000 0.921 102 T HN 0.111 nan 8.240 nan 0.000 0.480 103 L N 0.748 121.791 121.223 -0.300 0.000 2.693 103 L HA 0.386 4.726 4.340 0.000 0.000 0.235 103 L C 0.523 177.277 176.870 -0.193 0.000 1.127 103 L CA 0.554 55.199 54.840 -0.324 0.000 0.914 103 L CB -1.002 40.658 42.059 -0.665 0.000 1.193 103 L HN 0.448 nan 8.230 nan 0.000 0.502 104 E N 1.480 121.597 120.200 -0.138 0.000 2.269 104 E HA -0.244 4.106 4.350 0.000 0.000 0.223 104 E C -0.415 176.152 176.600 -0.055 0.000 1.244 104 E CA 0.614 56.968 56.400 -0.076 0.000 0.713 104 E CB -0.756 28.908 29.700 -0.061 0.000 1.178 104 E HN 0.325 nan 8.360 nan 0.000 0.370 105 D N -0.943 119.435 120.400 -0.036 0.000 2.746 105 D HA 0.136 4.776 4.640 0.000 0.000 0.211 105 D C -2.727 173.645 176.300 0.120 0.000 1.242 105 D CA -1.265 52.744 54.000 0.015 0.000 0.790 105 D CB 1.406 42.215 40.800 0.016 0.000 1.744 105 D HN -0.233 nan 8.370 nan 0.000 0.520 106 P HA 0.072 nan 4.420 nan 0.000 0.269 106 P C 0.248 177.576 177.300 0.046 0.000 1.217 106 P CA -0.472 62.665 63.100 0.062 0.000 0.783 106 P CB 0.432 32.024 31.700 -0.179 0.000 0.898 107 V N -0.573 119.312 119.914 -0.048 0.000 2.843 107 V HA 0.273 4.394 4.120 0.000 0.000 0.305 107 V C 0.628 176.738 176.094 0.027 0.000 1.065 107 V CA -0.192 61.890 62.300 -0.363 0.000 1.116 107 V CB -0.432 31.254 31.823 -0.230 0.000 0.968 107 V HN 0.739 nan 8.190 nan 0.000 0.487 108 T N 1.128 115.663 114.554 -0.031 0.000 2.913 108 T HA 0.416 4.767 4.350 0.000 0.000 0.287 108 T C 1.082 175.821 174.700 0.065 0.000 1.008 108 T CA -0.132 62.020 62.100 0.086 0.000 1.067 108 T CB 1.426 70.343 68.868 0.082 0.000 0.996 108 T HN 0.595 nan 8.240 nan 0.000 0.513 109 V N 1.227 121.181 119.914 0.067 0.000 2.392 109 V HA -0.153 3.967 4.120 0.000 0.000 0.249 109 V C 2.906 178.937 176.094 -0.104 0.000 1.059 109 V CA 2.114 64.422 62.300 0.014 0.000 1.051 109 V CB -0.914 30.967 31.823 0.098 0.000 0.658 109 V HN 1.005 nan 8.190 nan 0.000 0.455 110 E N -0.285 119.848 120.200 -0.112 0.000 2.077 110 E HA -0.256 4.094 4.350 0.000 0.000 0.193 110 E C 2.167 178.588 176.600 -0.299 0.000 0.989 110 E CA 1.800 57.943 56.400 -0.429 0.000 0.800 110 E CB -0.284 29.356 29.700 -0.101 0.000 0.746 110 E HN 0.714 nan 8.360 nan 0.000 0.452 111 Y N 1.280 121.457 120.300 -0.205 0.000 2.114 111 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 111 Y C 2.355 178.143 175.900 -0.188 0.000 1.143 111 Y CA 1.621 59.616 58.100 -0.175 0.000 1.135 111 Y CB -0.520 37.836 38.460 -0.174 0.000 0.980 111 Y HN 0.055 nan 8.280 nan 0.000 0.499 112 L N -0.048 121.122 121.223 -0.087 0.000 2.081 112 L HA -0.234 4.106 4.340 0.000 0.000 0.212 112 L C 1.884 178.616 176.870 -0.229 0.000 1.080 112 L CA 2.628 57.394 54.840 -0.124 0.000 0.754 112 L CB -1.297 40.724 42.059 -0.062 0.000 0.893 112 L HN 0.397 nan 8.230 nan 0.000 0.433 113 T N -0.484 113.872 114.554 -0.329 0.000 2.701 113 T HA -0.216 4.134 4.350 0.000 0.000 0.263 113 T C 1.898 176.201 174.700 -0.662 0.000 1.040 113 T CA 1.557 63.401 62.100 -0.426 0.000 1.147 113 T CB -0.209 68.351 68.868 -0.514 0.000 0.865 113 T HN 0.318 nan 8.240 nan 0.000 0.426 114 R N -0.303 119.715 120.500 -0.804 0.000 2.170 114 R HA -0.165 4.176 4.340 0.000 0.000 0.242 114 R C 2.220 178.170 176.300 -0.583 0.000 1.145 114 R CA 1.309 56.873 56.100 -0.893 0.000 0.984 114 R CB -0.417 29.552 30.300 -0.551 0.000 0.869 114 R HN 0.503 nan 8.270 nan 0.000 0.455 115 Y N 0.127 120.045 120.300 -0.638 0.000 2.130 115 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 115 Y C 1.944 177.631 175.900 -0.355 0.000 1.124 115 Y CA 1.644 59.454 58.100 -0.482 0.000 1.118 115 Y CB -0.518 37.652 38.460 -0.482 0.000 0.994 115 Y HN -0.142 nan 8.280 nan 0.000 0.497 116 V N 1.077 120.725 119.914 -0.444 0.000 2.282 116 V HA -0.383 3.737 4.120 0.000 0.000 0.249 116 V C 2.746 178.555 176.094 -0.475 0.000 1.057 116 V CA 2.108 64.120 62.300 -0.479 0.000 1.032 116 V CB -1.862 29.777 31.823 -0.306 0.000 0.645 116 V HN 0.577 nan 8.190 nan 0.000 0.447 117 A N 0.579 123.144 122.820 -0.426 0.000 1.908 117 A HA -0.151 4.169 4.320 0.000 0.000 0.218 117 A C 2.437 179.863 177.584 -0.264 0.000 1.181 117 A CA 2.186 54.036 52.037 -0.313 0.000 0.627 117 A CB -1.325 17.451 19.000 -0.374 0.000 0.818 117 A HN 0.560 nan 8.150 nan 0.000 0.445 118 G N -0.524 108.078 108.800 -0.330 0.000 2.421 118 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 118 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 118 G C 1.531 176.295 174.900 -0.226 0.000 1.171 118 G CA 1.308 46.262 45.100 -0.242 0.000 0.775 118 G HN 0.337 nan 8.290 nan 0.000 0.543 119 V N 0.703 120.382 119.914 -0.391 0.000 2.252 119 V HA -0.323 3.797 4.120 0.000 0.000 0.249 119 V C 2.918 178.961 176.094 -0.084 0.000 1.056 119 V CA 2.467 64.602 62.300 -0.275 0.000 1.022 119 V CB -0.852 30.664 31.823 -0.513 0.000 0.641 119 V HN 0.449 nan 8.190 nan 0.000 0.445 120 Q N -0.656 118.989 119.800 -0.258 0.000 2.045 120 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 120 Q C 2.482 178.537 176.000 0.092 0.000 0.991 120 Q CA 1.963 57.706 55.803 -0.099 0.000 0.851 120 Q CB -0.392 28.237 28.738 -0.181 0.000 0.911 120 Q HN 0.568 nan 8.270 nan 0.000 0.418 121 Q N 1.265 121.076 119.800 0.017 0.000 2.077 121 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 121 Q C 2.036 178.080 176.000 0.073 0.000 0.989 121 Q CA 1.698 57.525 55.803 0.040 0.000 0.853 121 Q CB -0.235 28.509 28.738 0.011 0.000 0.907 121 Q HN 0.282 nan 8.270 nan 0.000 0.418 122 R N -0.908 119.642 120.500 0.084 0.000 2.103 122 R HA -0.195 4.145 4.340 0.000 0.000 0.242 122 R C 1.984 178.340 176.300 0.093 0.000 1.142 122 R CA 1.759 57.904 56.100 0.075 0.000 0.960 122 R CB -0.352 29.996 30.300 0.081 0.000 0.858 122 R HN 0.291 nan 8.270 nan 0.000 0.439 123 Y N -0.048 120.287 120.300 0.058 0.000 2.680 123 Y HA -0.099 4.451 4.550 0.000 0.000 0.303 123 Y C 1.992 177.898 175.900 0.010 0.000 1.166 123 Y CA 1.476 59.612 58.100 0.061 0.000 1.344 123 Y CB 0.069 38.633 38.460 0.174 0.000 1.002 123 Y HN 0.249 nan 8.280 nan 0.000 0.537 124 T N -3.089 111.531 114.554 0.109 0.000 3.054 124 T HA 0.058 4.408 4.350 0.000 0.000 0.255 124 T C 0.753 175.419 174.700 -0.056 0.000 1.035 124 T CA 0.128 62.240 62.100 0.019 0.000 0.941 124 T CB -0.075 68.799 68.868 0.010 0.000 1.026 124 T HN 0.500 nan 8.240 nan 0.000 0.533 125 Q N 0.100 119.867 119.800 -0.054 0.000 2.052 125 Q HA 0.414 4.754 4.340 0.000 0.000 0.250 125 Q C -1.130 174.818 176.000 -0.087 0.000 0.851 125 Q CA -0.557 55.196 55.803 -0.083 0.000 1.029 125 Q CB 0.578 29.276 28.738 -0.067 0.000 1.274 125 Q HN 0.202 nan 8.270 nan 0.000 0.411 126 S N 0.139 115.772 115.700 -0.111 0.000 2.503 126 S HA 0.761 5.231 4.470 0.000 0.000 0.301 126 S C 0.216 174.730 174.600 -0.144 0.000 1.087 126 S CA -0.346 57.770 58.200 -0.141 0.000 1.042 126 S CB 1.667 64.736 63.200 -0.219 0.000 1.043 126 S HN 0.486 nan 8.310 nan 0.000 0.489 127 G N 0.399 109.117 108.800 -0.136 0.000 2.664 127 G HA2 0.419 4.379 3.960 0.000 0.000 0.242 127 G HA3 0.419 4.379 3.960 0.000 0.000 0.242 127 G C 1.134 175.945 174.900 -0.149 0.000 1.225 127 G CA 0.070 45.079 45.100 -0.151 0.000 0.849 127 G HN 1.534 nan 8.290 nan 0.000 0.581 128 G N -1.847 106.844 108.800 -0.182 0.000 2.225 128 G HA2 0.023 3.983 3.960 0.000 0.000 0.272 128 G HA3 0.023 3.983 3.960 0.000 0.000 0.272 128 G C 0.400 175.353 174.900 0.089 0.000 0.996 128 G CA 1.422 46.497 45.100 -0.041 0.000 0.710 128 G HN 2.084 nan 8.290 nan 0.000 0.522 129 V N -3.287 116.617 119.914 -0.017 0.000 2.962 129 V HA 0.942 5.062 4.120 0.000 0.000 0.313 129 V C -0.063 176.033 176.094 0.004 0.000 1.099 129 V CA -0.935 61.350 62.300 -0.025 0.000 0.971 129 V CB 1.836 33.548 31.823 -0.184 0.000 1.028 129 V HN 0.837 nan 8.190 nan 0.000 0.430 130 R N 2.372 122.888 120.500 0.026 0.000 2.540 130 R HA 0.789 5.129 4.340 0.000 0.000 0.287 130 R C -2.804 173.514 176.300 0.030 0.000 0.980 130 R CA -1.715 54.399 56.100 0.023 0.000 0.966 130 R CB 1.220 31.526 30.300 0.009 0.000 1.106 130 R HN 0.512 nan 8.270 nan 0.000 0.480 131 P HA -0.009 nan 4.420 nan 0.000 0.271 131 P C -1.010 176.276 177.300 -0.024 0.000 1.244 131 P CA -0.076 63.079 63.100 0.092 0.000 0.793 131 P CB 0.284 32.041 31.700 0.095 0.000 0.984 132 F N -0.080 119.835 119.950 -0.058 0.000 2.445 132 F HA 0.300 4.827 4.527 0.000 0.000 0.359 132 F C 1.711 177.480 175.800 -0.053 0.000 1.101 132 F CA 0.213 58.146 58.000 -0.112 0.000 1.177 132 F CB -0.041 38.835 39.000 -0.207 0.000 1.110 132 F HN 0.250 nan 8.300 nan 0.000 0.522 133 G N 3.631 112.494 108.800 0.105 0.000 3.455 133 G HA2 0.413 4.373 3.960 0.000 0.000 0.250 133 G HA3 0.413 4.373 3.960 0.000 0.000 0.250 133 G C -0.621 174.342 174.900 0.105 0.000 1.071 133 G CA -0.011 45.144 45.100 0.091 0.000 1.812 133 G HN 0.421 nan 8.290 nan 0.000 0.643 134 V N -0.647 119.334 119.914 0.112 0.000 3.049 134 V HA 0.695 4.815 4.120 0.000 0.000 0.309 134 V C -0.409 175.720 176.094 0.059 0.000 1.148 134 V CA -0.855 61.501 62.300 0.094 0.000 0.990 134 V CB 2.300 34.132 31.823 0.015 0.000 1.039 134 V HN 0.211 nan 8.190 nan 0.000 0.430 135 S N 1.264 117.011 115.700 0.079 0.000 2.538 135 S HA 0.844 5.314 4.470 0.000 0.000 0.288 135 S C -0.402 174.233 174.600 0.057 0.000 1.108 135 S CA -0.334 57.888 58.200 0.036 0.000 0.971 135 S CB 1.851 65.061 63.200 0.018 0.000 1.041 135 S HN 1.104 nan 8.310 nan 0.000 0.483 136 T N 1.313 115.878 114.554 0.019 0.000 2.924 136 T HA 0.766 5.116 4.350 0.000 0.000 0.291 136 T C -0.961 173.745 174.700 0.011 0.000 1.045 136 T CA -0.832 61.289 62.100 0.035 0.000 1.015 136 T CB 0.890 69.759 68.868 0.001 0.000 1.103 136 T HN 0.425 nan 8.240 nan 0.000 0.496 137 L N 1.950 123.183 121.223 0.016 0.000 2.343 137 L HA 0.588 4.928 4.340 0.000 0.000 0.278 137 L C -0.979 175.906 176.870 0.025 0.000 0.996 137 L CA -0.914 53.926 54.840 0.001 0.000 0.831 137 L CB 1.539 43.574 42.059 -0.040 0.000 1.232 137 L HN 0.631 nan 8.230 nan 0.000 0.413 138 I N 3.197 123.801 120.570 0.058 0.000 2.418 138 I HA 0.729 4.899 4.170 0.000 0.000 0.287 138 I C -0.198 175.962 176.117 0.072 0.000 1.008 138 I CA -0.272 61.059 61.300 0.050 0.000 1.104 138 I CB 2.009 40.032 38.000 0.038 0.000 1.264 138 I HN 0.633 nan 8.210 nan 0.000 0.438 139 A N 4.275 127.106 122.820 0.018 0.000 2.539 139 A HA 1.022 5.342 4.320 0.000 0.000 0.296 139 A C -0.369 177.182 177.584 -0.055 0.000 1.073 139 A CA -0.180 51.848 52.037 -0.016 0.000 0.700 139 A CB 1.979 20.956 19.000 -0.038 0.000 1.296 139 A HN 0.933 nan 8.150 nan 0.000 0.405 140 G N -0.749 107.970 108.800 -0.136 0.000 2.336 140 G HA2 0.508 4.468 3.960 0.000 0.000 0.286 140 G HA3 0.508 4.468 3.960 0.000 0.000 0.286 140 G C -1.915 172.803 174.900 -0.303 0.000 1.269 140 G CA -0.602 44.431 45.100 -0.112 0.000 0.873 140 G HN 0.825 nan 8.290 nan 0.000 0.494 141 F N 1.226 121.248 119.950 0.120 0.000 2.518 141 F HA 0.449 4.976 4.527 0.000 0.000 0.323 141 F C -0.139 175.786 175.800 0.209 0.000 1.129 141 F CA -0.629 57.457 58.000 0.142 0.000 0.920 141 F CB 2.084 41.154 39.000 0.115 0.000 1.160 141 F HN 0.228 nan 8.300 nan 0.000 0.440 142 D N 3.985 124.569 120.400 0.307 0.000 2.443 142 D HA 0.032 4.672 4.640 0.000 0.000 0.234 142 D C -2.064 174.363 176.300 0.212 0.000 1.172 142 D CA -1.002 53.149 54.000 0.251 0.000 0.878 142 D CB 0.384 41.288 40.800 0.173 0.000 1.204 142 D HN 0.221 nan 8.370 nan 0.000 0.453 143 P HA -0.011 nan 4.420 nan 0.000 0.218 143 P C -0.673 176.646 177.300 0.032 0.000 1.473 143 P CA 0.903 64.001 63.100 -0.005 0.000 0.957 143 P CB 0.019 31.684 31.700 -0.060 0.000 1.772 144 D N -0.147 120.303 120.400 0.084 0.000 4.741 144 D HA -0.127 4.514 4.640 0.000 0.000 0.303 144 D C -1.145 175.250 176.300 0.159 0.000 1.577 144 D CA -0.397 53.678 54.000 0.125 0.000 1.142 144 D CB -0.631 40.268 40.800 0.165 0.000 1.270 144 D HN 0.219 nan 8.370 nan 0.000 0.658 145 E N 0.168 120.577 120.200 0.349 0.000 2.304 145 E HA -0.173 4.177 4.350 0.000 0.000 0.345 145 E C -2.321 174.386 176.600 0.177 0.000 1.692 145 E CA 0.279 56.834 56.400 0.259 0.000 1.272 145 E CB -0.219 29.568 29.700 0.144 0.000 0.542 145 E HN 0.272 nan 8.360 nan 0.000 0.354 146 P HA -0.026 nan 4.420 nan 0.000 0.267 146 P C -0.770 176.335 177.300 -0.325 0.000 1.201 146 P CA 0.568 63.319 63.100 -0.581 0.000 0.775 146 P CB 0.541 32.066 31.700 -0.292 0.000 0.854 147 K N 1.931 122.099 120.400 -0.387 0.000 2.378 147 K HA 0.625 4.945 4.320 0.000 0.000 0.252 147 K C -0.779 175.749 176.600 -0.120 0.000 0.931 147 K CA -0.950 55.246 56.287 -0.151 0.000 0.794 147 K CB 2.081 34.596 32.500 0.024 0.000 1.181 147 K HN 0.379 nan 8.250 nan 0.000 0.425 148 L N 2.834 123.968 121.223 -0.148 0.000 2.528 148 L HA 0.450 4.791 4.340 0.000 0.000 0.267 148 L C -1.992 174.786 176.870 -0.154 0.000 0.961 148 L CA -0.384 54.409 54.840 -0.078 0.000 0.866 148 L CB 1.122 43.141 42.059 -0.068 0.000 1.248 148 L HN 0.579 nan 8.230 nan 0.000 0.404 149 Y N 2.446 122.800 120.300 0.089 0.000 2.602 149 Y HA 0.745 5.295 4.550 0.000 0.000 0.342 149 Y C -0.403 175.566 175.900 0.116 0.000 1.029 149 Y CA -0.491 57.711 58.100 0.169 0.000 1.080 149 Y CB 2.028 40.586 38.460 0.164 0.000 1.284 149 Y HN 0.592 nan 8.280 nan 0.000 0.485 150 Q N 1.345 121.351 119.800 0.343 0.000 2.345 150 Q HA 0.547 4.887 4.340 0.000 0.000 0.275 150 Q C -1.631 174.489 176.000 0.199 0.000 1.063 150 Q CA -0.696 55.187 55.803 0.135 0.000 0.819 150 Q CB 2.565 31.232 28.738 -0.118 0.000 1.356 150 Q HN 0.872 nan 8.270 nan 0.000 0.418 151 T N -0.046 114.569 114.554 0.102 0.000 2.916 151 T HA 0.760 5.111 4.350 0.000 0.000 0.292 151 T C -0.717 174.007 174.700 0.040 0.000 1.064 151 T CA -0.694 61.465 62.100 0.098 0.000 1.011 151 T CB 1.984 70.859 68.868 0.012 0.000 1.152 151 T HN 0.663 nan 8.240 nan 0.000 0.510 152 E N 0.406 120.632 120.200 0.043 0.000 2.429 152 E HA 0.432 4.782 4.350 0.000 0.000 0.276 152 E C -2.642 173.972 176.600 0.024 0.000 0.953 152 E CA -2.519 53.898 56.400 0.028 0.000 0.787 152 E CB 1.454 31.177 29.700 0.039 0.000 1.307 152 E HN 0.205 nan 8.360 nan 0.000 0.458 153 P HA -0.320 nan 4.420 nan 0.000 0.218 153 P C 1.521 178.852 177.300 0.052 0.000 1.152 153 P CA 2.496 65.632 63.100 0.060 0.000 0.857 153 P CB 0.008 31.753 31.700 0.074 0.000 0.787 154 S N -1.958 113.766 115.700 0.039 0.000 2.419 154 S HA -0.045 4.425 4.470 0.000 0.000 0.235 154 S C 1.765 176.388 174.600 0.039 0.000 1.019 154 S CA 1.305 59.523 58.200 0.032 0.000 0.982 154 S CB -1.462 61.756 63.200 0.030 0.000 0.789 154 S HN 0.348 nan 8.310 nan 0.000 0.490 155 G N 0.383 109.208 108.800 0.041 0.000 2.148 155 G HA2 -0.163 3.797 3.960 0.000 0.000 0.203 155 G HA3 -0.163 3.797 3.960 0.000 0.000 0.203 155 G C -0.044 174.915 174.900 0.098 0.000 0.993 155 G CA -0.020 45.101 45.100 0.035 0.000 0.661 155 G HN 0.560 nan 8.290 nan 0.000 0.518 156 I N 0.558 121.199 120.570 0.118 0.000 2.577 156 I HA 0.711 4.882 4.170 0.000 0.000 0.300 156 I C 0.449 176.726 176.117 0.268 0.000 0.990 156 I CA -1.249 60.153 61.300 0.170 0.000 1.283 156 I CB 1.295 39.351 38.000 0.094 0.000 1.411 156 I HN 0.311 nan 8.210 nan 0.000 0.515 157 Y N 2.415 122.757 120.300 0.069 0.000 2.670 157 Y HA 0.798 5.349 4.550 0.000 0.000 0.334 157 Y C -0.900 175.117 175.900 0.195 0.000 1.185 157 Y CA -1.306 56.869 58.100 0.125 0.000 1.053 157 Y CB 1.128 39.630 38.460 0.070 0.000 1.298 157 Y HN 0.625 nan 8.280 nan 0.000 0.459 158 S N -0.141 115.711 115.700 0.253 0.000 2.645 158 S HA 0.624 5.094 4.470 0.000 0.000 0.268 158 S C -1.352 173.441 174.600 0.322 0.000 1.110 158 S CA -0.576 57.713 58.200 0.149 0.000 0.823 158 S CB 0.628 63.832 63.200 0.006 0.000 1.091 158 S HN 1.569 nan 8.310 nan 0.000 0.466 159 S N -0.271 115.375 115.700 -0.090 0.000 2.617 159 S HA 0.848 5.318 4.470 0.000 0.000 0.283 159 S C -1.403 172.993 174.600 -0.340 0.000 1.189 159 S CA -0.594 57.364 58.200 -0.403 0.000 1.036 159 S CB 0.135 62.823 63.200 -0.853 0.000 1.014 159 S HN 0.753 nan 8.310 nan 0.000 0.522 160 W N 0.006 121.137 121.300 -0.282 0.000 2.950 160 W HA 0.531 5.191 4.660 0.000 0.000 0.340 160 W C 0.958 177.339 176.519 -0.231 0.000 1.139 160 W CA -0.847 56.373 57.345 -0.209 0.000 1.188 160 W CB 1.660 31.021 29.460 -0.166 0.000 1.426 160 W HN 0.663 nan 8.180 nan 0.000 0.531 161 S N 1.055 116.716 115.700 -0.065 0.000 2.436 161 S HA 0.397 4.867 4.470 0.000 0.000 0.228 161 S C 0.347 174.727 174.600 -0.366 0.000 1.014 161 S CA 0.943 59.027 58.200 -0.194 0.000 0.950 161 S CB 0.016 63.074 63.200 -0.238 0.000 0.784 161 S HN 0.514 nan 8.310 nan 0.000 0.504 162 A N 0.395 123.074 122.820 -0.234 0.000 2.590 162 A HA 0.726 5.046 4.320 0.000 0.000 0.294 162 A C -1.354 176.213 177.584 -0.029 0.000 1.046 162 A CA -0.663 51.249 52.037 -0.208 0.000 0.684 162 A CB 1.329 20.068 19.000 -0.434 0.000 1.279 162 A HN 0.083 nan 8.150 nan 0.000 0.415 163 Q N -0.250 119.478 119.800 -0.120 0.000 2.702 163 Q HA 0.734 5.074 4.340 0.000 0.000 0.289 163 Q C -1.178 174.670 176.000 -0.253 0.000 0.923 163 Q CA 0.349 55.979 55.803 -0.288 0.000 0.787 163 Q CB 1.756 30.075 28.738 -0.699 0.000 1.476 163 Q HN 1.704 nan 8.270 nan 0.000 0.402 164 T N 1.614 115.995 114.554 -0.288 0.000 2.923 164 T HA 0.816 5.166 4.350 0.000 0.000 0.311 164 T C -1.391 173.180 174.700 -0.215 0.000 1.183 164 T CA -0.299 61.681 62.100 -0.200 0.000 1.020 164 T CB 0.668 69.461 68.868 -0.125 0.000 1.165 164 T HN 0.741 nan 8.240 nan 0.000 0.482 165 I N 0.356 120.827 120.570 -0.166 0.000 2.969 165 I HA 0.954 5.124 4.170 0.000 0.000 0.307 165 I C 0.338 176.394 176.117 -0.102 0.000 1.149 165 I CA -0.754 60.464 61.300 -0.136 0.000 1.008 165 I CB 1.791 39.716 38.000 -0.125 0.000 1.232 165 I HN 1.134 nan 8.210 nan 0.000 0.435 166 G N 3.058 111.814 108.800 -0.074 0.000 2.447 166 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 166 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 166 G C -0.775 174.095 174.900 -0.051 0.000 1.261 166 G CA -0.453 44.609 45.100 -0.062 0.000 1.000 166 G HN 1.202 nan 8.290 nan 0.000 0.515 167 R N 0.297 120.768 120.500 -0.048 0.000 2.491 167 R HA 0.507 4.847 4.340 0.000 0.000 0.283 167 R C 0.709 176.984 176.300 -0.043 0.000 1.072 167 R CA 0.553 56.630 56.100 -0.039 0.000 1.048 167 R CB -0.191 30.088 30.300 -0.036 0.000 0.983 167 R HN 1.011 nan 8.270 nan 0.000 0.450 168 N N 0.175 118.856 118.700 -0.032 0.000 2.800 168 N HA -0.275 4.465 4.740 0.000 0.000 0.250 168 N C 0.522 176.011 175.510 -0.034 0.000 1.078 168 N CA 0.928 53.961 53.050 -0.029 0.000 0.804 168 N CB -0.788 37.678 38.487 -0.034 0.000 1.135 168 N HN 0.876 nan 8.380 nan 0.000 0.565 169 S N -0.316 115.359 115.700 -0.042 0.000 2.447 169 S HA -0.108 4.363 4.470 0.000 0.000 0.233 169 S C 1.669 176.250 174.600 -0.032 0.000 1.006 169 S CA 1.079 59.247 58.200 -0.053 0.000 0.957 169 S CB 0.063 63.219 63.200 -0.074 0.000 0.773 169 S HN 0.243 nan 8.310 nan 0.000 0.507 170 K N 1.474 121.864 120.400 -0.017 0.000 2.032 170 K HA -0.007 4.313 4.320 0.000 0.000 0.209 170 K C 2.304 178.916 176.600 0.019 0.000 1.048 170 K CA 2.041 58.330 56.287 0.002 0.000 0.927 170 K CB -1.132 31.372 32.500 0.007 0.000 0.712 170 K HN 0.469 nan 8.250 nan 0.000 0.441 171 T N -0.010 114.554 114.554 0.016 0.000 2.588 171 T HA -0.165 4.185 4.350 0.000 0.000 0.261 171 T C 1.734 176.473 174.700 0.065 0.000 1.069 171 T CA 1.702 63.823 62.100 0.035 0.000 1.172 171 T CB -0.623 68.254 68.868 0.015 0.000 0.863 171 T HN 0.130 nan 8.240 nan 0.000 0.408 172 V N 1.783 121.716 119.914 0.031 0.000 2.469 172 V HA -0.202 3.918 4.120 0.000 0.000 0.251 172 V C 2.522 178.691 176.094 0.124 0.000 1.064 172 V CA 2.291 64.623 62.300 0.053 0.000 1.066 172 V CB -0.582 31.215 31.823 -0.042 0.000 0.667 172 V HN 0.394 nan 8.190 nan 0.000 0.461 173 R N -0.567 119.971 120.500 0.063 0.000 2.081 173 R HA -0.210 4.130 4.340 0.000 0.000 0.235 173 R C 2.279 178.641 176.300 0.103 0.000 1.131 173 R CA 2.135 58.272 56.100 0.061 0.000 0.960 173 R CB -0.296 30.015 30.300 0.019 0.000 0.856 173 R HN 0.596 nan 8.270 nan 0.000 0.436 174 E N 0.085 120.346 120.200 0.102 0.000 2.023 174 E HA -0.225 4.125 4.350 0.000 0.000 0.196 174 E C 1.541 178.209 176.600 0.115 0.000 1.003 174 E CA 1.791 58.247 56.400 0.093 0.000 0.809 174 E CB -0.479 29.271 29.700 0.084 0.000 0.755 174 E HN 0.360 nan 8.360 nan 0.000 0.449 175 F N 0.766 120.729 119.950 0.022 0.000 2.063 175 F HA -0.299 4.228 4.527 0.000 0.000 0.298 175 F C 1.811 177.639 175.800 0.046 0.000 1.105 175 F CA 1.804 59.821 58.000 0.029 0.000 1.215 175 F CB -0.335 38.678 39.000 0.021 0.000 0.972 175 F HN 0.015 nan 8.300 nan 0.000 0.483 176 L N 0.116 121.485 121.223 0.243 0.000 2.046 176 L HA -0.203 4.138 4.340 0.000 0.000 0.208 176 L C 2.360 179.257 176.870 0.046 0.000 1.077 176 L CA 1.758 56.684 54.840 0.145 0.000 0.747 176 L CB -0.961 41.210 42.059 0.186 0.000 0.896 176 L HN 0.182 nan 8.230 nan 0.000 0.432 177 E N 0.742 120.972 120.200 0.051 0.000 2.267 177 E HA -0.211 4.140 4.350 0.000 0.000 0.197 177 E C 1.197 177.802 176.600 0.009 0.000 0.998 177 E CA 1.023 57.450 56.400 0.045 0.000 0.830 177 E CB -0.025 29.706 29.700 0.052 0.000 0.751 177 E HN 0.511 nan 8.360 nan 0.000 0.491 178 K N -0.617 119.748 120.400 -0.059 0.000 2.646 178 K HA 0.209 4.530 4.320 0.000 0.000 0.206 178 K C 0.316 176.803 176.600 -0.189 0.000 1.069 178 K CA -0.108 56.123 56.287 -0.094 0.000 1.067 178 K CB 0.603 33.051 32.500 -0.085 0.000 0.807 178 K HN -0.116 nan 8.250 nan 0.000 0.482 179 N N -0.153 118.431 118.700 -0.193 0.000 1.986 179 N HA 0.055 4.795 4.740 0.000 0.000 0.227 179 N C -1.318 174.166 175.510 -0.043 0.000 1.387 179 N CA -0.100 52.800 53.050 -0.249 0.000 0.810 179 N CB 0.673 38.748 38.487 -0.688 0.000 1.140 179 N HN 0.213 nan 8.380 nan 0.000 0.504 183 P HA 0.076 nan 4.420 nan 0.000 0.225 183 P C 0.703 178.011 177.300 0.013 0.000 1.054 183 P CA 0.650 63.733 63.100 -0.028 0.000 1.244 183 P CB -0.490 31.236 31.700 0.042 0.000 1.310 184 A N 2.292 125.111 122.820 -0.001 0.000 2.272 184 A HA -0.060 4.260 4.320 0.000 0.000 0.213 184 A C 0.980 178.586 177.584 0.036 0.000 1.183 184 A CA 1.313 53.360 52.037 0.017 0.000 0.719 184 A CB -0.401 18.601 19.000 0.004 0.000 0.771 184 A HN 0.373 nan 8.150 nan 0.000 0.484 185 T N -1.903 112.678 114.554 0.046 0.000 2.900 185 T HA 0.363 4.714 4.350 0.000 0.000 0.295 185 T C 1.215 175.964 174.700 0.082 0.000 1.044 185 T CA -0.347 61.788 62.100 0.058 0.000 0.995 185 T CB 1.963 70.861 68.868 0.050 0.000 1.072 185 T HN -0.097 nan 8.240 nan 0.000 0.473 186 V N 1.826 121.791 119.914 0.085 0.000 2.332 186 V HA -0.166 3.954 4.120 0.000 0.000 0.248 186 V C 2.476 178.649 176.094 0.132 0.000 1.055 186 V CA 2.123 64.483 62.300 0.100 0.000 1.038 186 V CB -0.504 31.372 31.823 0.089 0.000 0.651 186 V HN 0.961 nan 8.190 nan 0.000 0.450 187 E N 0.956 121.244 120.200 0.146 0.000 2.017 187 E HA -0.287 4.063 4.350 0.000 0.000 0.193 187 E C 2.252 178.994 176.600 0.236 0.000 0.997 187 E CA 1.652 58.187 56.400 0.226 0.000 0.804 187 E CB -0.214 29.561 29.700 0.125 0.000 0.757 187 E HN 0.859 nan 8.360 nan 0.000 0.448 188 E N 0.072 120.354 120.200 0.137 0.000 2.333 188 E HA -0.193 4.157 4.350 0.000 0.000 0.198 188 E C 2.156 178.838 176.600 0.137 0.000 1.007 188 E CA 1.061 57.534 56.400 0.121 0.000 0.845 188 E CB -0.437 29.303 29.700 0.066 0.000 0.766 188 E HN 0.278 nan 8.360 nan 0.000 0.507 189 C N 0.199 119.580 119.300 0.135 0.000 2.486 189 C HA 0.043 4.503 4.460 0.000 0.000 0.279 189 C C 2.544 177.606 174.990 0.119 0.000 1.302 189 C CA 0.475 59.569 59.018 0.127 0.000 1.720 189 C CB -0.655 27.155 27.740 0.116 0.000 2.030 189 C HN 0.419 nan 8.230 nan 0.000 0.490 190 V N 1.344 121.322 119.914 0.105 0.000 2.515 190 V HA -0.164 3.956 4.120 0.000 0.000 0.250 190 V C 2.572 178.681 176.094 0.026 0.000 1.058 190 V CA 2.120 64.402 62.300 -0.029 0.000 1.064 190 V CB -0.858 30.813 31.823 -0.253 0.000 0.675 190 V HN 0.596 nan 8.190 nan 0.000 0.461 191 K N 0.199 120.767 120.400 0.279 0.000 2.026 191 K HA -0.207 4.113 4.320 0.000 0.000 0.208 191 K C 2.192 178.912 176.600 0.200 0.000 1.048 191 K CA 1.666 58.158 56.287 0.342 0.000 0.929 191 K CB -0.274 32.401 32.500 0.292 0.000 0.713 191 K HN 0.343 nan 8.250 nan 0.000 0.439 192 L N 1.437 122.774 121.223 0.191 0.000 2.127 192 L HA -0.159 4.181 4.340 0.000 0.000 0.211 192 L C 1.874 178.859 176.870 0.193 0.000 1.089 192 L CA 1.988 56.968 54.840 0.234 0.000 0.757 192 L CB -0.743 41.457 42.059 0.236 0.000 0.899 192 L HN 0.215 nan 8.230 nan 0.000 0.434 193 T N -1.420 113.195 114.554 0.102 0.000 2.770 193 T HA -0.102 4.248 4.350 0.000 0.000 0.263 193 T C 1.958 176.632 174.700 -0.044 0.000 1.039 193 T CA 1.475 63.589 62.100 0.024 0.000 1.142 193 T CB -0.357 68.503 68.868 -0.013 0.000 0.868 193 T HN 0.191 nan 8.240 nan 0.000 0.435 194 V N 1.623 121.514 119.914 -0.039 0.000 2.343 194 V HA -0.195 3.925 4.120 0.000 0.000 0.247 194 V C 2.640 178.684 176.094 -0.083 0.000 1.051 194 V CA 1.628 63.895 62.300 -0.055 0.000 1.036 194 V CB -0.626 31.197 31.823 -0.001 0.000 0.654 194 V HN 0.362 nan 8.190 nan 0.000 0.451 195 R N 0.835 121.306 120.500 -0.049 0.000 2.080 195 R HA -0.182 4.158 4.340 0.000 0.000 0.236 195 R C 2.686 178.634 176.300 -0.586 0.000 1.137 195 R CA 1.990 58.002 56.100 -0.147 0.000 0.943 195 R CB -0.702 29.669 30.300 0.119 0.000 0.846 195 R HN 0.703 nan 8.270 nan 0.000 0.431 196 S N 0.736 116.022 115.700 -0.689 0.000 2.400 196 S HA -0.132 4.338 4.470 0.000 0.000 0.232 196 S C 2.017 176.329 174.600 -0.479 0.000 1.025 196 S CA 1.059 58.707 58.200 -0.920 0.000 0.993 196 S CB -0.374 62.673 63.200 -0.254 0.000 0.808 196 S HN 0.248 nan 8.310 nan 0.000 0.478 197 L N 0.392 121.442 121.223 -0.288 0.000 2.131 197 L HA 0.130 4.470 4.340 0.000 0.000 0.206 197 L C 2.568 179.329 176.870 -0.181 0.000 1.087 197 L CA 0.717 55.443 54.840 -0.192 0.000 0.767 197 L CB -0.484 41.494 42.059 -0.135 0.000 0.917 197 L HN 0.302 nan 8.230 nan 0.000 0.441 198 L N -0.374 120.735 121.223 -0.189 0.000 2.081 198 L HA -0.240 4.100 4.340 0.000 0.000 0.212 198 L C 2.596 179.382 176.870 -0.140 0.000 1.080 198 L CA 1.028 55.785 54.840 -0.138 0.000 0.754 198 L CB -0.616 41.376 42.059 -0.113 0.000 0.893 198 L HN 0.301 nan 8.230 nan 0.000 0.433 199 E N -0.352 119.719 120.200 -0.215 0.000 2.219 199 E HA -0.191 4.159 4.350 0.000 0.000 0.198 199 E C 2.008 178.553 176.600 -0.092 0.000 0.998 199 E CA 1.352 57.661 56.400 -0.151 0.000 0.818 199 E CB -0.036 29.542 29.700 -0.203 0.000 0.741 199 E HN 0.423 nan 8.360 nan 0.000 0.477 200 V N -0.553 119.301 119.914 -0.101 0.000 3.539 200 V HA -0.020 4.100 4.120 0.000 0.000 0.262 200 V C 2.071 178.126 176.094 -0.064 0.000 1.381 200 V CA 0.232 62.489 62.300 -0.071 0.000 1.060 200 V CB 0.762 32.542 31.823 -0.071 0.000 0.842 200 V HN -0.030 nan 8.190 nan 0.000 0.445 201 V N -0.375 119.495 119.914 -0.075 0.000 2.515 201 V HA -0.100 4.020 4.120 0.000 0.000 0.250 201 V C 0.830 176.896 176.094 -0.047 0.000 1.058 201 V CA 0.873 63.136 62.300 -0.062 0.000 1.064 201 V CB -0.686 31.096 31.823 -0.068 0.000 0.675 201 V HN 0.759 nan 8.190 nan 0.000 0.461 202 Q N 0.359 120.132 119.800 -0.044 0.000 2.420 202 Q HA -0.163 4.177 4.340 0.000 0.000 0.359 202 Q C 0.451 176.434 176.000 -0.027 0.000 1.403 202 Q CA 1.142 56.926 55.803 -0.032 0.000 0.982 202 Q CB -2.260 26.462 28.738 -0.026 0.000 1.137 202 Q HN 0.697 nan 8.270 nan 0.000 0.317 207 A N 1.722 124.533 122.820 -0.014 0.000 1.873 207 A HA -0.070 4.250 4.320 0.000 0.000 0.218 207 A C 2.190 179.766 177.584 -0.013 0.000 1.193 207 A CA 2.367 54.399 52.037 -0.008 0.000 0.629 207 A CB -0.169 18.832 19.000 0.001 0.000 0.826 207 A HN 0.930 nan 8.150 nan 0.000 0.447 208 K N -0.455 119.937 120.400 -0.014 0.000 2.487 208 K HA 0.103 4.423 4.320 0.000 0.000 0.192 208 K C 0.607 177.193 176.600 -0.025 0.000 1.027 208 K CA 1.096 57.373 56.287 -0.016 0.000 1.054 208 K CB -0.102 32.390 32.500 -0.012 0.000 0.824 208 K HN 0.364 nan 8.250 nan 0.000 0.510 209 N N 0.393 119.076 118.700 -0.030 0.000 2.236 209 N HA 0.175 4.916 4.740 0.000 0.000 0.196 209 N C -0.601 174.879 175.510 -0.050 0.000 1.114 209 N CA 0.175 53.202 53.050 -0.039 0.000 0.859 209 N CB 0.742 39.206 38.487 -0.038 0.000 0.982 209 N HN 0.245 nan 8.380 nan 0.000 0.493 210 I N 1.932 122.473 120.570 -0.049 0.000 2.411 210 I HA 0.155 4.325 4.170 0.000 0.000 0.284 210 I C -0.546 175.534 176.117 -0.063 0.000 1.012 210 I CA -0.679 60.584 61.300 -0.062 0.000 1.119 210 I CB 1.478 39.440 38.000 -0.064 0.000 1.261 210 I HN -0.032 nan 8.210 nan 0.000 0.448 211 E N 7.447 127.606 120.200 -0.069 0.000 2.183 211 E HA 0.655 5.006 4.350 0.000 0.000 0.271 211 E C -1.186 175.367 176.600 -0.078 0.000 0.919 211 E CA -0.826 55.535 56.400 -0.066 0.000 0.781 211 E CB 2.538 32.205 29.700 -0.055 0.000 1.140 211 E HN 0.269 nan 8.360 nan 0.000 0.402 212 I N 2.213 122.733 120.570 -0.084 0.000 2.530 212 I HA 0.345 4.515 4.170 0.000 0.000 0.297 212 I C -0.415 175.661 176.117 -0.068 0.000 1.011 212 I CA -0.723 60.520 61.300 -0.095 0.000 1.107 212 I CB 1.913 39.820 38.000 -0.155 0.000 1.285 212 I HN 0.642 nan 8.210 nan 0.000 0.436 213 T N 4.908 119.432 114.554 -0.051 0.000 2.879 213 T HA 0.509 4.859 4.350 0.000 0.000 0.290 213 T C -0.394 174.302 174.700 -0.007 0.000 0.993 213 T CA -0.379 61.708 62.100 -0.023 0.000 0.975 213 T CB 2.024 70.885 68.868 -0.011 0.000 0.981 213 T HN 0.204 nan 8.240 nan 0.000 0.439 214 V N 3.737 123.657 119.914 0.010 0.000 2.427 214 V HA 0.629 4.749 4.120 0.000 0.000 0.286 214 V C -0.105 176.034 176.094 0.075 0.000 1.034 214 V CA -0.735 61.588 62.300 0.039 0.000 0.893 214 V CB 1.749 33.595 31.823 0.038 0.000 0.982 214 V HN 0.637 nan 8.190 nan 0.000 0.452 215 V N 6.156 126.143 119.914 0.122 0.000 2.448 215 V HA 0.613 4.733 4.120 0.000 0.000 0.295 215 V C -0.264 176.032 176.094 0.336 0.000 1.025 215 V CA -0.429 61.986 62.300 0.193 0.000 0.859 215 V CB 1.660 33.593 31.823 0.185 0.000 0.988 215 V HN 0.971 nan 8.190 nan 0.000 0.431 216 K N 5.736 126.277 120.400 0.235 0.000 2.306 216 K HA 0.632 4.952 4.320 0.000 0.000 0.236 216 K C -2.744 173.655 176.600 -0.335 0.000 1.013 216 K CA -2.018 54.289 56.287 0.033 0.000 0.857 216 K CB 1.887 34.361 32.500 -0.043 0.000 1.214 216 K HN 0.378 nan 8.250 nan 0.000 0.449 217 P HA -0.013 nan 4.420 nan 0.000 0.270 217 P C -1.270 175.859 177.300 -0.285 0.000 1.223 217 P CA 0.407 62.951 63.100 -0.927 0.000 0.785 217 P CB 0.243 31.429 31.700 -0.856 0.000 0.923 218 D N 0.573 120.900 120.400 -0.122 0.000 2.760 218 D HA -0.141 4.500 4.640 0.000 0.000 0.244 218 D C -0.521 175.784 176.300 0.009 0.000 1.123 218 D CA 1.161 55.137 54.000 -0.039 0.000 0.719 218 D CB -2.380 38.382 40.800 -0.063 0.000 1.045 218 D HN 0.390 nan 8.370 nan 0.000 0.426 219 S N -0.963 114.789 115.700 0.087 0.000 3.549 219 S HA -0.257 4.213 4.470 0.000 0.000 0.366 219 S C 0.086 174.728 174.600 0.071 0.000 1.012 219 S CA 0.937 59.205 58.200 0.113 0.000 1.141 219 S CB -0.527 62.728 63.200 0.090 0.000 0.910 219 S HN 0.587 nan 8.310 nan 0.000 0.471 220 D N 1.221 121.656 120.400 0.058 0.000 2.505 220 D HA 0.496 5.136 4.640 0.000 0.000 0.242 220 D C -0.176 176.164 176.300 0.066 0.000 1.136 220 D CA -0.256 53.768 54.000 0.039 0.000 0.954 220 D CB 0.023 40.825 40.800 0.003 0.000 1.002 220 D HN 0.467 nan 8.370 nan 0.000 0.512 221 I N 2.484 123.094 120.570 0.067 0.000 2.404 221 I HA 0.443 4.613 4.170 0.000 0.000 0.293 221 I C -0.447 175.698 176.117 0.045 0.000 0.992 221 I CA -1.033 60.307 61.300 0.066 0.000 1.149 221 I CB 2.142 40.183 38.000 0.069 0.000 1.315 221 I HN 0.000 nan 8.210 nan 0.000 0.446 222 V N 5.509 125.446 119.914 0.039 0.000 3.048 222 V HA 0.809 4.929 4.120 0.000 0.000 0.303 222 V C -1.235 174.868 176.094 0.016 0.000 1.214 222 V CA -0.302 62.013 62.300 0.026 0.000 0.984 222 V CB 2.136 33.975 31.823 0.026 0.000 1.054 222 V HN 0.787 nan 8.190 nan 0.000 0.430 223 A N 6.114 128.939 122.820 0.008 0.000 2.287 223 A HA 0.828 5.149 4.320 0.000 0.000 0.317 223 A C -0.901 176.678 177.584 -0.008 0.000 1.220 223 A CA -0.540 51.494 52.037 -0.005 0.000 0.835 223 A CB 0.836 19.834 19.000 -0.004 0.000 1.180 223 A HN 0.874 nan 8.150 nan 0.000 0.500 224 L N 1.976 123.185 121.223 -0.023 0.000 2.467 224 L HA 0.310 4.650 4.340 0.000 0.000 0.270 224 L C 1.356 178.218 176.870 -0.015 0.000 1.205 224 L CA 0.718 55.546 54.840 -0.020 0.000 0.828 224 L CB 0.509 42.536 42.059 -0.054 0.000 1.101 224 L HN 0.819 nan 8.230 nan 0.000 0.479 225 S N -0.243 115.458 115.700 0.001 0.000 2.693 225 S HA 0.327 4.797 4.470 0.000 0.000 0.276 225 S C 1.149 175.752 174.600 0.005 0.000 1.192 225 S CA -0.275 57.928 58.200 0.004 0.000 0.994 225 S CB 1.165 64.372 63.200 0.012 0.000 1.012 225 S HN 0.518 nan 8.310 nan 0.000 0.550 226 S N 1.199 116.901 115.700 0.004 0.000 2.380 226 S HA -0.180 4.290 4.470 0.000 0.000 0.229 226 S C 1.708 176.321 174.600 0.022 0.000 1.043 226 S CA 2.063 60.267 58.200 0.007 0.000 1.038 226 S CB -0.735 62.467 63.200 0.004 0.000 0.872 226 S HN 0.822 nan 8.310 nan 0.000 0.456 227 E N 1.421 121.637 120.200 0.028 0.000 2.017 227 E HA -0.138 4.212 4.350 0.000 0.000 0.193 227 E C 2.129 178.771 176.600 0.070 0.000 0.997 227 E CA 1.345 57.769 56.400 0.040 0.000 0.804 227 E CB -0.391 29.329 29.700 0.033 0.000 0.757 227 E HN 0.588 nan 8.360 nan 0.000 0.448 228 E N 0.289 120.536 120.200 0.078 0.000 2.097 228 E HA -0.216 4.134 4.350 0.000 0.000 0.196 228 E C 2.163 178.894 176.600 0.217 0.000 1.000 228 E CA 1.238 57.723 56.400 0.142 0.000 0.804 228 E CB -0.293 29.470 29.700 0.105 0.000 0.740 228 E HN 0.310 nan 8.360 nan 0.000 0.454 229 I N 0.970 121.597 120.570 0.094 0.000 2.193 229 I HA -0.214 3.956 4.170 0.000 0.000 0.240 229 I C 2.368 178.558 176.117 0.121 0.000 1.084 229 I CA 0.864 62.199 61.300 0.058 0.000 1.365 229 I CB -0.370 37.618 38.000 -0.021 0.000 1.064 229 I HN 0.068 nan 8.210 nan 0.000 0.410 230 N N 1.051 119.798 118.700 0.079 0.000 2.132 230 N HA -0.256 4.484 4.740 0.000 0.000 0.191 230 N C 1.882 177.442 175.510 0.083 0.000 1.015 230 N CA 1.689 54.777 53.050 0.063 0.000 0.864 230 N CB -0.060 38.451 38.487 0.039 0.000 1.006 230 N HN 0.339 nan 8.380 nan 0.000 0.430 231 Q N -1.397 118.467 119.800 0.107 0.000 2.050 231 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 231 Q C 1.707 177.746 176.000 0.066 0.000 0.980 231 Q CA 1.689 57.533 55.803 0.068 0.000 0.840 231 Q CB -0.284 28.485 28.738 0.053 0.000 0.898 231 Q HN 0.532 nan 8.270 nan 0.000 0.424 232 Y N 0.085 120.387 120.300 0.003 0.000 2.165 232 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 232 Y C 2.338 178.239 175.900 0.002 0.000 1.155 232 Y CA 1.186 59.290 58.100 0.005 0.000 1.164 232 Y CB -0.485 37.978 38.460 0.006 0.000 0.978 232 Y HN -0.064 nan 8.280 nan 0.000 0.513 233 V N -0.990 119.021 119.914 0.162 0.000 2.343 233 V HA -0.327 3.793 4.120 0.000 0.000 0.247 233 V C 2.171 178.294 176.094 0.048 0.000 1.051 233 V CA 2.284 64.632 62.300 0.080 0.000 1.036 233 V CB -1.273 30.579 31.823 0.049 0.000 0.654 233 V HN 0.424 nan 8.190 nan 0.000 0.451 234 T N -0.456 114.121 114.554 0.039 0.000 2.595 234 T HA -0.342 4.008 4.350 0.000 0.000 0.264 234 T C 1.941 176.644 174.700 0.004 0.000 1.058 234 T CA 2.130 64.239 62.100 0.016 0.000 1.166 234 T CB -0.384 68.489 68.868 0.008 0.000 0.863 234 T HN 0.526 nan 8.240 nan 0.000 0.415 235 Q N 0.126 119.918 119.800 -0.014 0.000 2.197 235 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 235 Q C 2.244 178.242 176.000 -0.005 0.000 0.984 235 Q CA 1.336 57.121 55.803 -0.030 0.000 0.869 235 Q CB -0.323 28.365 28.738 -0.084 0.000 0.906 235 Q HN 0.589 nan 8.270 nan 0.000 0.426 236 I N 0.140 120.721 120.570 0.018 0.000 2.286 236 I HA -0.212 3.958 4.170 0.000 0.000 0.245 236 I C 1.973 178.107 176.117 0.030 0.000 1.104 236 I CA 1.017 62.339 61.300 0.036 0.000 1.397 236 I CB -0.261 37.774 38.000 0.058 0.000 1.072 236 I HN 0.214 nan 8.210 nan 0.000 0.417 237 E N 0.646 120.860 120.200 0.022 0.000 2.209 237 E HA -0.268 4.082 4.350 0.000 0.000 0.196 237 E C 2.135 178.744 176.600 0.015 0.000 0.993 237 E CA 1.030 57.441 56.400 0.018 0.000 0.819 237 E CB -0.078 29.630 29.700 0.013 0.000 0.745 237 E HN 0.588 nan 8.360 nan 0.000 0.477 238 Q N 0.322 120.129 119.800 0.011 0.000 2.123 238 Q HA -0.134 4.206 4.340 0.000 0.000 0.199 238 Q C 1.954 177.961 176.000 0.011 0.000 0.966 238 Q CA 0.728 56.535 55.803 0.008 0.000 0.845 238 Q CB 0.126 28.865 28.738 0.002 0.000 0.907 238 Q HN 0.219 nan 8.270 nan 0.000 0.439 239 E N 1.291 121.500 120.200 0.016 0.000 2.130 239 E HA -0.207 4.143 4.350 0.000 0.000 0.196 239 E C 1.668 178.282 176.600 0.024 0.000 0.998 239 E CA 1.210 57.623 56.400 0.021 0.000 0.806 239 E CB -0.071 29.648 29.700 0.033 0.000 0.738 239 E HN 0.390 nan 8.360 nan 0.000 0.459 240 K N 0.731 121.147 120.400 0.026 0.000 2.007 240 K HA -0.084 4.236 4.320 0.000 0.000 0.206 240 K C 2.396 179.007 176.600 0.018 0.000 1.047 240 K CA 0.995 57.298 56.287 0.026 0.000 0.937 240 K CB -0.152 32.365 32.500 0.028 0.000 0.718 240 K HN 0.095 nan 8.250 nan 0.000 0.438 241 Q N 1.179 120.988 119.800 0.015 0.000 2.124 241 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 241 Q C 0.602 176.607 176.000 0.009 0.000 0.977 241 Q CA 1.127 56.936 55.803 0.011 0.000 0.850 241 Q CB -0.040 28.703 28.738 0.008 0.000 0.901 241 Q HN 0.335 nan 8.270 nan 0.000 0.429 242 E N 1.125 121.330 120.200 0.009 0.000 2.780 242 E HA -0.040 4.310 4.350 0.000 0.000 0.234 242 E C -0.053 176.552 176.600 0.008 0.000 1.425 242 E CA 0.019 56.423 56.400 0.007 0.000 1.481 242 E CB -0.114 29.590 29.700 0.006 0.000 1.357 242 E HN 0.198 nan 8.360 nan 0.000 0.431 243 Q N 0.000 119.805 119.800 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 0.009 0.000 1.022 243 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481