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 3gpw_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.941 174.900 0.069 0.000 0.946 7 G CA 0.000 45.129 45.100 0.048 0.000 0.502 8 Y N 3.841 124.129 120.300 -0.021 0.000 2.537 8 Y HA 0.425 4.975 4.550 0.000 0.000 0.339 8 Y C 0.221 176.102 175.900 -0.032 0.000 1.066 8 Y CA -0.027 58.059 58.100 -0.023 0.000 1.357 8 Y CB 0.931 39.377 38.460 -0.023 0.000 1.175 8 Y HN 0.272 nan 8.280 nan 0.000 0.525 9 D N 4.401 124.506 120.400 -0.493 0.000 2.760 9 D HA 0.087 4.727 4.640 0.000 0.000 0.314 9 D C -0.068 175.967 176.300 -0.442 0.000 1.464 9 D CA -0.402 53.374 54.000 -0.374 0.000 0.797 9 D CB -0.142 40.544 40.800 -0.189 0.000 1.149 9 D HN 0.335 nan 8.370 nan 0.000 0.455 10 R N 0.769 120.810 120.500 -0.765 0.000 2.623 10 R HA 0.390 4.730 4.340 0.000 0.000 0.271 10 R C -0.141 176.004 176.300 -0.259 0.000 1.043 10 R CA 0.000 55.825 56.100 -0.459 0.000 1.083 10 R CB 0.831 30.853 30.300 -0.465 0.000 0.974 10 R HN 0.256 nan 8.270 nan 0.000 0.436 11 A N 6.185 128.913 122.820 -0.153 0.000 2.544 11 A HA 0.149 4.470 4.320 0.000 0.000 0.301 11 A C 1.345 178.886 177.584 -0.071 0.000 1.368 11 A CA -0.223 51.750 52.037 -0.106 0.000 1.045 11 A CB -0.104 18.846 19.000 -0.084 0.000 1.129 11 A HN 0.815 nan 8.150 nan 0.000 0.540 12 L N 1.493 122.682 121.223 -0.056 0.000 2.209 12 L HA -0.007 4.333 4.340 0.000 0.000 0.207 12 L C 1.721 178.568 176.870 -0.038 0.000 1.094 12 L CA 0.589 55.421 54.840 -0.014 0.000 0.790 12 L CB -0.272 41.802 42.059 0.026 0.000 0.932 12 L HN 0.633 nan 8.230 nan 0.000 0.447 13 S N -0.476 115.177 115.700 -0.077 0.000 3.006 13 S HA 0.026 4.497 4.470 0.000 0.000 0.225 13 S C 0.047 174.526 174.600 -0.202 0.000 1.097 13 S CA -0.311 57.811 58.200 -0.130 0.000 1.260 13 S CB 0.121 63.246 63.200 -0.125 0.000 1.085 13 S HN 0.407 nan 8.310 nan 0.000 0.568 14 D N 1.326 121.819 120.400 0.155 0.000 2.937 14 D HA -0.019 4.621 4.640 0.000 0.000 0.218 14 D C -0.739 175.789 176.300 0.379 0.000 1.082 14 D CA 0.695 54.772 54.000 0.128 0.000 1.387 14 D CB -1.317 39.492 40.800 0.014 0.000 1.187 14 D HN 0.115 nan 8.370 nan 0.000 0.449 15 F N -0.275 119.615 119.950 -0.101 0.000 2.619 15 F HA 0.350 4.877 4.527 0.000 0.000 0.308 15 F C 0.156 175.855 175.800 -0.167 0.000 1.097 15 F CA -1.197 56.718 58.000 -0.142 0.000 0.953 15 F CB 1.771 40.710 39.000 -0.100 0.000 1.287 15 F HN -0.027 nan 8.300 nan 0.000 0.446 16 S N 0.692 116.366 115.700 -0.044 0.000 2.681 16 S HA 0.551 5.022 4.470 0.000 0.000 0.299 16 S C -2.442 172.114 174.600 -0.072 0.000 1.113 16 S CA -1.686 56.443 58.200 -0.118 0.000 1.013 16 S CB 1.872 64.837 63.200 -0.392 0.000 1.076 16 S HN 0.366 nan 8.310 nan 0.000 0.534 17 P HA -0.151 nan 4.420 nan 0.000 0.231 17 P C 0.710 177.950 177.300 -0.101 0.000 1.150 17 P CA 0.841 63.911 63.100 -0.051 0.000 0.769 17 P CB -0.350 31.341 31.700 -0.015 0.000 0.785 18 E N 0.180 120.317 120.200 -0.104 0.000 2.518 18 E HA -0.300 4.050 4.350 0.000 0.000 0.245 18 E C 1.249 177.741 176.600 -0.180 0.000 1.261 18 E CA 0.655 56.992 56.400 -0.106 0.000 0.993 18 E CB -1.401 28.249 29.700 -0.083 0.000 0.923 18 E HN 0.379 nan 8.360 nan 0.000 0.621 19 G N 0.203 108.890 108.800 -0.189 0.000 2.269 19 G HA2 -0.332 3.628 3.960 0.000 0.000 0.277 19 G HA3 -0.332 3.628 3.960 0.000 0.000 0.277 19 G C -0.133 174.876 174.900 0.181 0.000 1.008 19 G CA 1.089 46.148 45.100 -0.068 0.000 0.774 19 G HN 0.675 nan 8.290 nan 0.000 0.511 20 H N -1.456 117.575 119.070 -0.065 0.000 2.544 20 H HA 0.634 5.190 4.556 0.000 0.000 0.342 20 H C 0.222 175.340 175.328 -0.350 0.000 1.185 20 H CA -1.089 54.844 56.048 -0.192 0.000 1.264 20 H CB 1.533 31.094 29.762 -0.335 0.000 1.607 20 H HN 0.114 nan 8.280 nan 0.000 0.550 21 I N 3.019 123.458 120.570 -0.219 0.000 2.502 21 I HA -0.003 4.168 4.170 0.000 0.000 0.276 21 I C -0.041 175.910 176.117 -0.278 0.000 1.057 21 I CA -0.293 60.808 61.300 -0.333 0.000 1.163 21 I CB 0.530 38.328 38.000 -0.336 0.000 1.288 21 I HN 0.555 nan 8.210 nan 0.000 0.479 22 F N 2.290 122.084 119.950 -0.259 0.000 2.154 22 F HA -0.215 4.312 4.527 0.000 0.000 0.301 22 F C 2.490 177.812 175.800 -0.797 0.000 1.087 22 F CA 1.276 58.902 58.000 -0.624 0.000 1.274 22 F CB -0.476 38.114 39.000 -0.684 0.000 1.009 22 F HN 0.490 nan 8.300 nan 0.000 0.485 23 Q N -0.004 119.651 119.800 -0.242 0.000 2.170 23 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 23 Q C 2.565 178.530 176.000 -0.059 0.000 0.976 23 Q CA 1.066 56.795 55.803 -0.123 0.000 0.858 23 Q CB -0.691 28.021 28.738 -0.043 0.000 0.907 23 Q HN 0.328 nan 8.270 nan 0.000 0.433 24 V N 0.177 120.043 119.914 -0.081 0.000 2.407 24 V HA -0.170 3.950 4.120 0.000 0.000 0.245 24 V C 2.127 178.225 176.094 0.006 0.000 1.041 24 V CA 1.472 63.757 62.300 -0.025 0.000 1.040 24 V CB -0.340 31.455 31.823 -0.046 0.000 0.671 24 V HN 0.248 nan 8.190 nan 0.000 0.455 25 E N -0.351 119.832 120.200 -0.029 0.000 2.058 25 E HA -0.211 4.139 4.350 0.000 0.000 0.194 25 E C 2.142 178.868 176.600 0.209 0.000 0.997 25 E CA 1.622 58.055 56.400 0.055 0.000 0.801 25 E CB -0.187 29.560 29.700 0.079 0.000 0.746 25 E HN 0.653 nan 8.360 nan 0.000 0.450 26 Y N -0.301 120.049 120.300 0.083 0.000 2.352 26 Y HA 0.034 4.584 4.550 0.000 0.000 0.292 26 Y C 2.099 178.021 175.900 0.037 0.000 1.136 26 Y CA 0.588 58.717 58.100 0.048 0.000 1.227 26 Y CB -1.125 37.361 38.460 0.044 0.000 0.991 26 Y HN 0.097 nan 8.280 nan 0.000 0.545 27 A N 0.052 122.983 122.820 0.185 0.000 1.933 27 A HA -0.126 4.194 4.320 0.000 0.000 0.218 27 A C 2.396 180.042 177.584 0.103 0.000 1.175 27 A CA 1.149 53.258 52.037 0.120 0.000 0.628 27 A CB -1.013 18.041 19.000 0.091 0.000 0.814 27 A HN 0.435 nan 8.150 nan 0.000 0.444 28 L N -0.537 120.746 121.223 0.100 0.000 2.083 28 L HA -0.167 4.173 4.340 0.000 0.000 0.209 28 L C 2.534 179.447 176.870 0.072 0.000 1.083 28 L CA 1.173 56.059 54.840 0.076 0.000 0.752 28 L CB -0.404 41.695 42.059 0.066 0.000 0.899 28 L HN 0.355 nan 8.230 nan 0.000 0.433 29 E N -0.035 120.221 120.200 0.093 0.000 2.209 29 E HA -0.202 4.148 4.350 0.000 0.000 0.196 29 E C 2.155 178.780 176.600 0.041 0.000 0.993 29 E CA 1.257 57.693 56.400 0.060 0.000 0.819 29 E CB -0.144 29.586 29.700 0.051 0.000 0.745 29 E HN 0.487 nan 8.360 nan 0.000 0.477 30 A N 0.606 123.460 122.820 0.057 0.000 2.014 30 A HA -0.064 4.256 4.320 0.000 0.000 0.218 30 A C 2.532 180.146 177.584 0.050 0.000 1.163 30 A CA 0.856 52.922 52.037 0.048 0.000 0.652 30 A CB -0.270 18.766 19.000 0.059 0.000 0.808 30 A HN 0.130 nan 8.150 nan 0.000 0.449 31 V N 0.333 120.279 119.914 0.054 0.000 2.379 31 V HA -0.237 3.884 4.120 0.000 0.000 0.245 31 V C 2.341 178.447 176.094 0.021 0.000 1.044 31 V CA 2.144 64.473 62.300 0.048 0.000 1.036 31 V CB -0.642 31.207 31.823 0.044 0.000 0.664 31 V HN 0.530 nan 8.190 nan 0.000 0.453 32 K N 0.125 120.535 120.400 0.016 0.000 2.103 32 K HA -0.234 4.086 4.320 0.000 0.000 0.207 32 K C 2.336 178.932 176.600 -0.005 0.000 1.048 32 K CA 1.654 57.941 56.287 0.001 0.000 0.930 32 K CB -0.272 32.230 32.500 0.004 0.000 0.716 32 K HN 0.336 nan 8.250 nan 0.000 0.444 33 R N 1.333 121.835 120.500 0.003 0.000 2.189 33 R HA -0.036 4.304 4.340 0.000 0.000 0.218 33 R C 0.819 177.117 176.300 -0.004 0.000 1.074 33 R CA 0.601 56.700 56.100 -0.002 0.000 0.991 33 R CB -0.134 30.168 30.300 0.003 0.000 0.883 33 R HN 0.123 nan 8.270 nan 0.000 0.457 34 G N 0.488 109.290 108.800 0.003 0.000 2.606 34 G HA2 0.070 4.031 3.960 0.000 0.000 0.252 34 G HA3 0.070 4.031 3.960 0.000 0.000 0.252 34 G C -0.383 174.489 174.900 -0.047 0.000 1.206 34 G CA -0.059 45.037 45.100 -0.006 0.000 0.861 34 G HN 0.380 nan 8.290 nan 0.000 0.561 35 T N -1.943 112.566 114.554 -0.075 0.000 2.940 35 T HA 0.130 4.481 4.350 0.000 0.000 0.309 35 T C 0.790 175.415 174.700 -0.125 0.000 1.056 35 T CA -0.591 61.450 62.100 -0.098 0.000 1.137 35 T CB 0.489 69.288 68.868 -0.115 0.000 0.976 35 T HN 0.698 nan 8.240 nan 0.000 0.547 36 C N 3.224 122.460 119.300 -0.107 0.000 2.679 36 C HA 0.576 5.036 4.460 0.000 0.000 0.417 36 C C 0.684 175.591 174.990 -0.139 0.000 1.302 36 C CA 0.297 59.248 59.018 -0.112 0.000 1.973 36 C CB -1.768 25.917 27.740 -0.093 0.000 2.715 36 C HN 1.211 nan 8.230 nan 0.000 0.628 37 A N 4.838 127.573 122.820 -0.140 0.000 2.449 37 A HA 0.773 5.093 4.320 0.000 0.000 0.302 37 A C -0.923 176.583 177.584 -0.130 0.000 1.048 37 A CA -0.406 51.542 52.037 -0.149 0.000 0.708 37 A CB 1.610 20.502 19.000 -0.179 0.000 1.274 37 A HN 1.692 nan 8.150 nan 0.000 0.410 38 V N 0.776 120.622 119.914 -0.114 0.000 3.049 38 V HA 0.941 5.061 4.120 0.000 0.000 0.309 38 V C -0.190 175.852 176.094 -0.087 0.000 1.148 38 V CA 0.423 62.661 62.300 -0.103 0.000 0.990 38 V CB 2.351 34.129 31.823 -0.075 0.000 1.039 38 V HN 1.805 nan 8.190 nan 0.000 0.430 39 G N 3.451 112.197 108.800 -0.089 0.000 2.719 39 G HA2 0.686 4.646 3.960 0.000 0.000 0.298 39 G HA3 0.686 4.646 3.960 0.000 0.000 0.298 39 G C -1.334 173.531 174.900 -0.059 0.000 1.433 39 G CA -0.013 45.048 45.100 -0.066 0.000 1.034 39 G HN 1.612 nan 8.290 nan 0.000 0.517 40 V N -0.483 119.418 119.914 -0.021 0.000 2.760 40 V HA 0.836 4.956 4.120 0.000 0.000 0.309 40 V C -0.575 175.553 176.094 0.055 0.000 1.077 40 V CA -1.367 60.934 62.300 0.002 0.000 0.910 40 V CB 1.834 33.713 31.823 0.093 0.000 1.008 40 V HN 0.926 nan 8.190 nan 0.000 0.424 41 K N 3.433 123.878 120.400 0.076 0.000 2.185 41 K HA 0.797 5.117 4.320 0.000 0.000 0.269 41 K C 0.317 177.043 176.600 0.209 0.000 0.987 41 K CA -0.139 56.212 56.287 0.107 0.000 0.865 41 K CB 1.981 34.505 32.500 0.039 0.000 1.090 41 K HN 0.982 nan 8.250 nan 0.000 0.450 42 G N 1.529 110.428 108.800 0.164 0.000 2.531 42 G HA2 0.026 3.987 3.960 0.000 0.000 0.253 42 G HA3 0.026 3.987 3.960 0.000 0.000 0.253 42 G C 0.214 175.196 174.900 0.136 0.000 1.439 42 G CA -0.536 44.653 45.100 0.147 0.000 1.056 42 G HN 0.731 nan 8.290 nan 0.000 0.555 43 K N -0.144 120.320 120.400 0.108 0.000 2.361 43 K HA 0.013 4.333 4.320 0.000 0.000 0.196 43 K C 0.544 177.225 176.600 0.134 0.000 1.039 43 K CA 0.908 57.254 56.287 0.100 0.000 1.001 43 K CB 0.032 32.569 32.500 0.061 0.000 0.795 43 K HN 0.579 nan 8.250 nan 0.000 0.495 44 N N 0.129 118.924 118.700 0.158 0.000 2.471 44 N HA 0.052 4.792 4.740 0.000 0.000 0.270 44 N C -0.558 175.112 175.510 0.267 0.000 1.490 44 N CA -0.233 52.923 53.050 0.177 0.000 0.850 44 N CB -0.611 37.920 38.487 0.073 0.000 1.411 44 N HN 0.240 nan 8.380 nan 0.000 0.488 45 C N -2.221 117.311 119.300 0.387 0.000 3.165 45 C HA 0.791 5.251 4.460 0.000 0.000 0.345 45 C C -1.695 173.447 174.990 0.254 0.000 1.367 45 C CA -0.655 58.632 59.018 0.448 0.000 1.205 45 C CB 1.172 29.053 27.740 0.235 0.000 1.447 45 C HN -0.050 nan 8.230 nan 0.000 0.451 46 V N 0.941 120.961 119.914 0.177 0.000 2.760 46 V HA 0.779 4.899 4.120 0.000 0.000 0.309 46 V C -0.556 175.572 176.094 0.056 0.000 1.077 46 V CA -0.410 61.922 62.300 0.053 0.000 0.910 46 V CB 1.674 33.460 31.823 -0.062 0.000 1.008 46 V HN 0.963 nan 8.190 nan 0.000 0.424 47 V N 5.175 125.108 119.914 0.032 0.000 2.604 47 V HA 0.561 4.682 4.120 0.000 0.000 0.305 47 V C -0.512 175.573 176.094 -0.015 0.000 1.043 47 V CA -0.568 61.738 62.300 0.010 0.000 0.888 47 V CB 1.941 33.764 31.823 0.001 0.000 0.995 47 V HN 0.649 nan 8.190 nan 0.000 0.429 48 L N 4.085 125.292 121.223 -0.026 0.000 2.325 48 L HA 0.790 5.130 4.340 0.000 0.000 0.281 48 L C 0.473 177.308 176.870 -0.058 0.000 1.004 48 L CA -0.286 54.529 54.840 -0.043 0.000 0.823 48 L CB 1.802 43.839 42.059 -0.037 0.000 1.236 48 L HN 0.802 nan 8.230 nan 0.000 0.415 49 G N 2.036 110.794 108.800 -0.071 0.000 2.452 49 G HA2 0.651 4.611 3.960 0.000 0.000 0.324 49 G HA3 0.651 4.611 3.960 0.000 0.000 0.324 49 G C -1.134 173.707 174.900 -0.098 0.000 1.214 49 G CA -0.278 44.773 45.100 -0.082 0.000 0.947 49 G HN 0.627 nan 8.290 nan 0.000 0.478 50 C N 0.749 119.987 119.300 -0.103 0.000 2.888 50 C HA 0.648 5.109 4.460 0.000 0.000 0.308 50 C C -0.013 174.912 174.990 -0.108 0.000 1.213 50 C CA -1.030 57.913 59.018 -0.126 0.000 1.461 50 C CB 1.492 29.139 27.740 -0.155 0.000 1.934 50 C HN 0.965 nan 8.230 nan 0.000 0.474 51 E N 1.308 121.442 120.200 -0.111 0.000 2.248 51 E HA 0.634 4.985 4.350 0.000 0.000 0.272 51 E C -0.853 175.696 176.600 -0.085 0.000 1.008 51 E CA -0.607 55.739 56.400 -0.090 0.000 0.856 51 E CB 1.013 30.663 29.700 -0.084 0.000 1.120 51 E HN 0.553 nan 8.360 nan 0.000 0.397 52 R N 2.110 122.571 120.500 -0.065 0.000 2.295 52 R HA 0.294 4.634 4.340 0.000 0.000 0.324 52 R C 0.179 176.453 176.300 -0.044 0.000 0.968 52 R CA -0.801 55.267 56.100 -0.054 0.000 0.837 52 R CB 1.548 31.823 30.300 -0.042 0.000 1.133 52 R HN 0.502 nan 8.270 nan 0.000 0.450 53 R N 0.750 121.226 120.500 -0.041 0.000 2.944 53 R HA -0.005 4.336 4.340 0.000 0.000 0.279 53 R C -0.183 176.102 176.300 -0.024 0.000 1.048 53 R CA 0.709 56.790 56.100 -0.031 0.000 1.196 53 R CB 0.450 30.735 30.300 -0.025 0.000 1.134 53 R HN 0.540 nan 8.270 nan 0.000 0.525 54 S N -0.688 115.000 115.700 -0.020 0.000 3.093 54 S HA 0.061 4.531 4.470 0.000 0.000 0.251 54 S C 0.462 175.054 174.600 -0.013 0.000 0.905 54 S CA -0.397 57.793 58.200 -0.016 0.000 1.124 54 S CB 0.922 64.111 63.200 -0.017 0.000 1.124 54 S HN 0.703 nan 8.310 nan 0.000 0.574 55 T N 2.187 116.734 114.554 -0.012 0.000 2.833 55 T HA 0.095 4.445 4.350 0.000 0.000 0.269 55 T C 0.244 174.939 174.700 -0.008 0.000 1.054 55 T CA 1.042 63.136 62.100 -0.010 0.000 1.135 55 T CB 0.014 68.877 68.868 -0.009 0.000 0.869 55 T HN 0.160 nan 8.240 nan 0.000 0.466 56 L N 0.785 122.004 121.223 -0.007 0.000 2.482 56 L HA 0.583 4.924 4.340 0.000 0.000 0.263 56 L C -0.632 176.235 176.870 -0.006 0.000 0.957 56 L CA -0.883 53.953 54.840 -0.006 0.000 0.836 56 L CB 2.106 44.163 42.059 -0.004 0.000 1.324 56 L HN -0.145 nan 8.230 nan 0.000 0.406 57 K N 3.794 124.191 120.400 -0.005 0.000 2.601 57 K HA 0.601 4.921 4.320 0.000 0.000 0.249 57 K C -0.922 175.675 176.600 -0.004 0.000 0.966 57 K CA -0.363 55.921 56.287 -0.005 0.000 0.827 57 K CB 1.772 34.268 32.500 -0.007 0.000 1.178 57 K HN 0.486 nan 8.250 nan 0.000 0.437 58 L N 2.919 124.140 121.223 -0.003 0.000 4.084 58 L HA 0.035 4.375 4.340 0.000 0.000 0.540 58 L C -0.762 176.108 176.870 -0.001 0.000 0.737 58 L CA 0.384 55.223 54.840 -0.002 0.000 2.061 58 L CB -0.474 41.584 42.059 -0.002 0.000 1.567 58 L HN 0.659 nan 8.230 nan 0.000 0.450 59 Q N 0.093 119.893 119.800 -0.001 0.000 2.443 59 Q HA 0.264 4.604 4.340 0.000 0.000 0.232 59 Q C -0.319 175.682 176.000 0.001 0.000 1.026 59 Q CA 0.099 55.902 55.803 0.001 0.000 0.924 59 Q CB 0.756 29.494 28.738 0.000 0.000 1.256 59 Q HN 0.160 nan 8.270 nan 0.000 0.519 60 D N 0.921 121.323 120.400 0.003 0.000 2.485 60 D HA 0.041 4.681 4.640 0.000 0.000 0.229 60 D C -0.107 176.196 176.300 0.004 0.000 1.101 60 D CA -0.403 53.599 54.000 0.003 0.000 0.906 60 D CB 0.502 41.304 40.800 0.004 0.000 1.019 60 D HN 0.536 nan 8.370 nan 0.000 0.516 61 T N 2.049 116.605 114.554 0.003 0.000 4.030 61 T HA -0.109 4.241 4.350 0.000 0.000 0.262 61 T C 2.168 176.871 174.700 0.005 0.000 1.117 61 T CA 0.183 62.284 62.100 0.003 0.000 0.990 61 T CB -1.473 67.395 68.868 0.001 0.000 1.100 61 T HN 0.639 nan 8.240 nan 0.000 0.614 62 I N -1.580 118.996 120.570 0.009 0.000 2.482 62 I HA -0.298 3.872 4.170 0.000 0.000 0.253 62 I C 0.757 176.882 176.117 0.013 0.000 0.964 62 I CA 1.373 62.680 61.300 0.011 0.000 1.343 62 I CB -2.473 35.533 38.000 0.010 0.000 1.017 62 I HN 0.227 nan 8.210 nan 0.000 0.446 63 T N 5.337 119.899 114.554 0.013 0.000 2.866 63 T HA 0.141 4.491 4.350 0.000 0.000 0.293 63 T C -1.841 172.873 174.700 0.022 0.000 1.005 63 T CA -0.475 61.635 62.100 0.016 0.000 1.162 63 T CB -0.009 68.866 68.868 0.013 0.000 0.968 63 T HN 0.410 nan 8.240 nan 0.000 0.530 64 P HA 0.024 nan 4.420 nan 0.000 0.260 64 P C 0.080 177.409 177.300 0.048 0.000 1.172 64 P CA -0.138 62.988 63.100 0.043 0.000 0.760 64 P CB 0.259 31.993 31.700 0.056 0.000 0.773 65 S N 2.304 118.030 115.700 0.043 0.000 2.593 65 S HA 0.173 4.643 4.470 0.000 0.000 0.269 65 S C 1.143 175.773 174.600 0.051 0.000 1.334 65 S CA -0.429 57.789 58.200 0.031 0.000 1.015 65 S CB 1.344 64.557 63.200 0.022 0.000 0.912 65 S HN 0.260 nan 8.310 nan 0.000 0.541 66 K N 0.543 120.944 120.400 0.001 0.000 2.243 66 K HA 0.242 4.562 4.320 0.000 0.000 0.201 66 K C -0.109 176.494 176.600 0.005 0.000 1.051 66 K CA 0.399 56.658 56.287 -0.046 0.000 0.970 66 K CB -0.146 32.242 32.500 -0.186 0.000 0.755 66 K HN 0.571 nan 8.250 nan 0.000 0.465 67 V N 1.370 121.291 119.914 0.011 0.000 2.370 67 V HA 0.300 4.420 4.120 0.000 0.000 0.279 67 V C -0.487 175.637 176.094 0.049 0.000 1.029 67 V CA -0.636 61.680 62.300 0.026 0.000 0.870 67 V CB 1.466 33.289 31.823 -0.001 0.000 0.984 67 V HN 0.032 nan 8.190 nan 0.000 0.451 68 S N 4.395 120.134 115.700 0.066 0.000 2.501 68 S HA 0.523 4.993 4.470 0.000 0.000 0.301 68 S C -0.389 174.228 174.600 0.027 0.000 1.096 68 S CA -0.928 57.302 58.200 0.050 0.000 1.063 68 S CB 1.499 64.734 63.200 0.057 0.000 1.042 68 S HN 0.645 nan 8.310 nan 0.000 0.494 69 K N 2.226 122.638 120.400 0.021 0.000 2.258 69 K HA 0.312 4.633 4.320 0.000 0.000 0.284 69 K C 0.303 176.905 176.600 0.004 0.000 1.051 69 K CA -0.526 55.768 56.287 0.011 0.000 0.923 69 K CB 0.582 33.095 32.500 0.022 0.000 1.046 69 K HN 0.381 nan 8.250 nan 0.000 0.474 70 I N 0.963 121.523 120.570 -0.016 0.000 2.494 70 I HA 0.015 4.185 4.170 0.000 0.000 0.250 70 I C 0.790 176.906 176.117 -0.002 0.000 1.112 70 I CA 1.102 62.391 61.300 -0.019 0.000 1.438 70 I CB -0.532 37.442 38.000 -0.043 0.000 1.111 70 I HN 0.667 nan 8.210 nan 0.000 0.431 71 D N -1.247 119.153 120.400 -0.001 0.000 2.798 71 D HA 0.177 4.817 4.640 0.000 0.000 0.308 71 D C 0.879 177.247 176.300 0.113 0.000 1.187 71 D CA 0.326 54.375 54.000 0.082 0.000 1.033 71 D CB 1.463 42.377 40.800 0.191 0.000 1.445 71 D HN -0.078 nan 8.370 nan 0.000 0.550 72 S N -0.596 115.222 115.700 0.197 0.000 2.515 72 S HA -0.137 4.333 4.470 0.000 0.000 0.231 72 S C 1.220 175.953 174.600 0.222 0.000 0.987 72 S CA 1.122 59.420 58.200 0.163 0.000 0.936 72 S CB -0.484 62.786 63.200 0.117 0.000 0.766 72 S HN 0.604 nan 8.310 nan 0.000 0.528 73 H N -0.502 118.599 119.070 0.052 0.000 2.923 73 H HA 0.554 5.111 4.556 0.000 0.000 0.268 73 H C -0.381 175.003 175.328 0.093 0.000 1.148 73 H CA -0.442 55.660 56.048 0.090 0.000 1.146 73 H CB -0.348 29.471 29.762 0.094 0.000 1.607 73 H HN 0.293 nan 8.280 nan 0.000 0.566 74 V N 1.932 121.659 119.914 -0.313 0.000 2.760 74 V HA 0.470 4.590 4.120 0.000 0.000 0.309 74 V C -0.022 176.004 176.094 -0.114 0.000 1.077 74 V CA -0.929 61.203 62.300 -0.280 0.000 0.910 74 V CB 2.107 33.664 31.823 -0.443 0.000 1.008 74 V HN 0.240 nan 8.190 nan 0.000 0.424 75 V N 2.419 122.295 119.914 -0.063 0.000 2.960 75 V HA 0.853 4.973 4.120 0.000 0.000 0.315 75 V C -0.841 175.244 176.094 -0.014 0.000 1.087 75 V CA -1.002 61.284 62.300 -0.023 0.000 0.982 75 V CB 2.190 34.013 31.823 -0.001 0.000 1.039 75 V HN 0.830 nan 8.190 nan 0.000 0.437 76 L N 2.724 123.953 121.223 0.010 0.000 2.438 76 L HA 0.820 5.160 4.340 0.000 0.000 0.270 76 L C -0.114 176.805 176.870 0.082 0.000 0.972 76 L CA 0.016 54.875 54.840 0.031 0.000 0.831 76 L CB 2.057 44.127 42.059 0.018 0.000 1.273 76 L HN 1.138 nan 8.230 nan 0.000 0.405 77 S N 3.068 118.813 115.700 0.075 0.000 2.726 77 S HA 0.902 5.373 4.470 0.000 0.000 0.308 77 S C -0.669 174.020 174.600 0.149 0.000 1.115 77 S CA -0.572 57.670 58.200 0.070 0.000 0.965 77 S CB 2.079 65.247 63.200 -0.052 0.000 1.145 77 S HN 0.700 nan 8.310 nan 0.000 0.532 78 F N -2.307 117.614 119.950 -0.047 0.000 2.817 78 F HA 0.825 5.352 4.527 0.000 0.000 0.317 78 F C -1.405 174.369 175.800 -0.043 0.000 1.168 78 F CA -0.869 57.101 58.000 -0.049 0.000 0.911 78 F CB 1.091 40.064 39.000 -0.045 0.000 1.337 78 F HN 0.563 nan 8.300 nan 0.000 0.464 79 S N 0.495 116.224 115.700 0.048 0.000 2.571 79 S HA 0.894 5.364 4.470 0.000 0.000 0.284 79 S C -0.167 174.558 174.600 0.208 0.000 1.128 79 S CA -0.136 58.053 58.200 -0.017 0.000 0.970 79 S CB 1.206 64.372 63.200 -0.058 0.000 1.039 79 S HN 1.718 nan 8.310 nan 0.000 0.485 80 G N 1.710 110.644 108.800 0.223 0.000 2.260 80 G HA2 0.071 4.032 3.960 0.000 0.000 0.250 80 G HA3 0.071 4.032 3.960 0.000 0.000 0.250 80 G C -1.743 173.293 174.900 0.227 0.000 1.340 80 G CA -1.148 44.072 45.100 0.200 0.000 1.056 80 G HN 0.662 nan 8.290 nan 0.000 0.471 81 L N 1.755 123.063 121.223 0.142 0.000 2.462 81 L HA 0.190 4.531 4.340 0.000 0.000 0.272 81 L C 1.691 178.602 176.870 0.069 0.000 1.166 81 L CA -0.098 54.798 54.840 0.094 0.000 0.880 81 L CB 0.439 42.522 42.059 0.040 0.000 1.142 81 L HN 0.676 nan 8.230 nan 0.000 0.473 82 N N 2.534 121.300 118.700 0.111 0.000 2.084 82 N HA -0.176 4.564 4.740 0.000 0.000 0.190 82 N C 1.875 177.343 175.510 -0.071 0.000 1.030 82 N CA 1.142 54.231 53.050 0.064 0.000 0.849 82 N CB 0.021 38.594 38.487 0.143 0.000 1.012 82 N HN 0.834 nan 8.380 nan 0.000 0.423 83 A N 1.544 124.349 122.820 -0.025 0.000 1.917 83 A HA -0.221 4.100 4.320 0.000 0.000 0.219 83 A C 1.638 179.189 177.584 -0.055 0.000 1.182 83 A CA 1.882 53.898 52.037 -0.035 0.000 0.633 83 A CB -0.458 18.531 19.000 -0.019 0.000 0.819 83 A HN 0.177 nan 8.150 nan 0.000 0.448 84 D N -0.250 120.119 120.400 -0.051 0.000 2.144 84 D HA -0.112 4.528 4.640 0.000 0.000 0.200 84 D C 2.491 178.772 176.300 -0.033 0.000 0.978 84 D CA 1.693 55.699 54.000 0.009 0.000 0.833 84 D CB -0.338 40.501 40.800 0.064 0.000 0.961 84 D HN 0.593 nan 8.370 nan 0.000 0.470 85 S N 0.502 116.028 115.700 -0.291 0.000 2.383 85 S HA -0.176 4.294 4.470 0.000 0.000 0.229 85 S C 1.919 176.316 174.600 -0.340 0.000 1.030 85 S CA 0.651 58.520 58.200 -0.552 0.000 1.002 85 S CB -0.271 62.032 63.200 -1.496 0.000 0.829 85 S HN 0.178 nan 8.310 nan 0.000 0.467 86 R N 0.364 120.731 120.500 -0.221 0.000 2.091 86 R HA -0.029 4.312 4.340 0.000 0.000 0.238 86 R C 2.104 178.364 176.300 -0.066 0.000 1.136 86 R CA 1.533 57.563 56.100 -0.116 0.000 0.959 86 R CB -0.682 29.579 30.300 -0.064 0.000 0.856 86 R HN 0.401 nan 8.270 nan 0.000 0.437 87 I N 1.217 121.775 120.570 -0.021 0.000 2.163 87 I HA -0.251 3.919 4.170 0.000 0.000 0.243 87 I C 2.371 178.467 176.117 -0.036 0.000 1.085 87 I CA 1.290 62.613 61.300 0.038 0.000 1.347 87 I CB -1.052 37.054 38.000 0.177 0.000 1.044 87 I HN 0.152 nan 8.210 nan 0.000 0.408 88 L N -0.299 120.825 121.223 -0.165 0.000 2.017 88 L HA -0.208 4.132 4.340 0.000 0.000 0.208 88 L C 2.578 179.363 176.870 -0.142 0.000 1.073 88 L CA 1.369 56.038 54.840 -0.285 0.000 0.745 88 L CB -0.503 41.280 42.059 -0.459 0.000 0.894 88 L HN 0.155 nan 8.230 nan 0.000 0.432 89 I N -0.121 120.373 120.570 -0.127 0.000 2.163 89 I HA -0.311 3.860 4.170 0.000 0.000 0.243 89 I C 2.649 178.751 176.117 -0.026 0.000 1.085 89 I CA 1.378 62.636 61.300 -0.070 0.000 1.347 89 I CB -0.233 37.726 38.000 -0.068 0.000 1.044 89 I HN 0.286 nan 8.210 nan 0.000 0.408 90 E N 1.703 121.893 120.200 -0.018 0.000 2.038 90 E HA -0.241 4.109 4.350 0.000 0.000 0.195 90 E C 2.069 178.689 176.600 0.033 0.000 1.000 90 E CA 1.739 58.144 56.400 0.009 0.000 0.803 90 E CB -0.101 29.608 29.700 0.016 0.000 0.750 90 E HN 0.275 nan 8.360 nan 0.000 0.448 91 K N -0.161 120.274 120.400 0.057 0.000 2.103 91 K HA -0.108 4.212 4.320 0.000 0.000 0.207 91 K C 2.154 178.855 176.600 0.169 0.000 1.048 91 K CA 1.096 57.467 56.287 0.140 0.000 0.930 91 K CB -0.219 32.391 32.500 0.183 0.000 0.716 91 K HN 0.226 nan 8.250 nan 0.000 0.444 92 A N 1.583 124.478 122.820 0.124 0.000 1.898 92 A HA -0.144 4.176 4.320 0.000 0.000 0.216 92 A C 2.080 179.657 177.584 -0.012 0.000 1.181 92 A CA 1.153 53.238 52.037 0.080 0.000 0.620 92 A CB -0.312 18.714 19.000 0.044 0.000 0.819 92 A HN 0.194 nan 8.150 nan 0.000 0.442 93 R N -0.766 119.733 120.500 -0.002 0.000 2.092 93 R HA -0.052 4.288 4.340 0.000 0.000 0.231 93 R C 2.010 178.301 176.300 -0.015 0.000 1.119 93 R CA 1.334 57.430 56.100 -0.007 0.000 0.970 93 R CB -0.460 29.842 30.300 0.003 0.000 0.864 93 R HN 0.377 nan 8.270 nan 0.000 0.440 94 V N 0.961 120.867 119.914 -0.014 0.000 2.307 94 V HA -0.223 3.897 4.120 0.000 0.000 0.245 94 V C 2.195 178.249 176.094 -0.066 0.000 1.045 94 V CA 2.024 64.312 62.300 -0.020 0.000 1.024 94 V CB -0.381 31.445 31.823 0.005 0.000 0.651 94 V HN 0.283 nan 8.190 nan 0.000 0.449 95 E N 0.718 120.821 120.200 -0.163 0.000 2.204 95 E HA -0.155 4.196 4.350 0.000 0.000 0.195 95 E C 2.000 178.524 176.600 -0.127 0.000 0.990 95 E CA 1.442 57.669 56.400 -0.288 0.000 0.821 95 E CB -0.351 28.819 29.700 -0.883 0.000 0.750 95 E HN 0.537 nan 8.360 nan 0.000 0.477 96 A N 0.247 123.020 122.820 -0.078 0.000 1.898 96 A HA -0.164 4.157 4.320 0.000 0.000 0.216 96 A C 2.091 179.686 177.584 0.019 0.000 1.181 96 A CA 1.387 53.415 52.037 -0.016 0.000 0.620 96 A CB -0.404 18.597 19.000 0.002 0.000 0.819 96 A HN 0.214 nan 8.150 nan 0.000 0.442 97 Q N -0.368 119.435 119.800 0.005 0.000 2.123 97 Q HA -0.097 4.243 4.340 0.000 0.000 0.199 97 Q C 2.421 178.425 176.000 0.006 0.000 0.966 97 Q CA 1.554 57.363 55.803 0.010 0.000 0.845 97 Q CB -0.858 27.882 28.738 0.003 0.000 0.907 97 Q HN 0.632 nan 8.270 nan 0.000 0.439 98 S N 0.200 115.897 115.700 -0.005 0.000 2.370 98 S HA -0.208 4.262 4.470 0.000 0.000 0.226 98 S C 1.912 176.501 174.600 -0.019 0.000 1.033 98 S CA 1.217 59.408 58.200 -0.015 0.000 1.011 98 S CB -0.245 62.941 63.200 -0.025 0.000 0.852 98 S HN 0.470 nan 8.310 nan 0.000 0.457 99 H N 1.188 120.198 119.070 -0.100 0.000 2.321 99 H HA 0.025 4.581 4.556 0.000 0.000 0.300 99 H C 2.317 177.573 175.328 -0.120 0.000 1.087 99 H CA 1.853 57.813 56.048 -0.147 0.000 1.319 99 H CB -0.138 29.485 29.762 -0.230 0.000 1.379 99 H HN 0.411 nan 8.280 nan 0.000 0.501 100 R N -0.231 120.316 120.500 0.078 0.000 2.096 100 R HA -0.121 4.219 4.340 0.000 0.000 0.235 100 R C 2.535 178.815 176.300 -0.033 0.000 1.127 100 R CA 1.195 57.312 56.100 0.029 0.000 0.968 100 R CB -0.255 30.060 30.300 0.024 0.000 0.861 100 R HN 0.192 nan 8.270 nan 0.000 0.440 101 L N 0.603 121.804 121.223 -0.037 0.000 2.093 101 L HA -0.131 4.209 4.340 0.000 0.000 0.208 101 L C 2.214 179.042 176.870 -0.069 0.000 1.085 101 L CA 2.186 56.999 54.840 -0.044 0.000 0.755 101 L CB -0.440 41.600 42.059 -0.032 0.000 0.904 101 L HN 0.312 nan 8.230 nan 0.000 0.435 102 T N -4.768 109.720 114.554 -0.110 0.000 3.039 102 T HA 0.065 4.415 4.350 0.000 0.000 0.250 102 T C 1.565 176.164 174.700 -0.169 0.000 1.052 102 T CA 0.282 62.306 62.100 -0.127 0.000 1.125 102 T CB -0.128 68.662 68.868 -0.130 0.000 0.908 102 T HN 0.128 nan 8.240 nan 0.000 0.473 103 L N 0.703 121.770 121.223 -0.260 0.000 2.554 103 L HA 0.384 4.724 4.340 0.000 0.000 0.225 103 L C 0.685 177.471 176.870 -0.139 0.000 1.104 103 L CA 0.767 55.452 54.840 -0.259 0.000 0.866 103 L CB -1.201 40.557 42.059 -0.503 0.000 1.047 103 L HN 0.468 nan 8.230 nan 0.000 0.468 104 E N 1.223 121.361 120.200 -0.103 0.000 2.320 104 E HA -0.227 4.123 4.350 0.000 0.000 0.234 104 E C -0.472 176.106 176.600 -0.036 0.000 1.183 104 E CA 0.521 56.887 56.400 -0.056 0.000 0.713 104 E CB -0.781 28.891 29.700 -0.048 0.000 1.226 104 E HN 0.323 nan 8.360 nan 0.000 0.382 105 D N -0.921 119.472 120.400 -0.011 0.000 2.747 105 D HA 0.158 4.798 4.640 0.000 0.000 0.218 105 D C -2.744 173.607 176.300 0.084 0.000 1.230 105 D CA -1.233 52.776 54.000 0.016 0.000 0.774 105 D CB 1.478 42.292 40.800 0.022 0.000 1.667 105 D HN -0.220 nan 8.370 nan 0.000 0.499 106 P HA 0.130 nan 4.420 nan 0.000 0.272 106 P C 0.167 177.386 177.300 -0.135 0.000 1.240 106 P CA -0.531 62.529 63.100 -0.066 0.000 0.791 106 P CB 0.466 31.995 31.700 -0.286 0.000 0.978 107 V N -1.025 118.745 119.914 -0.240 0.000 2.963 107 V HA 0.254 4.374 4.120 0.000 0.000 0.306 107 V C 0.780 176.860 176.094 -0.024 0.000 1.077 107 V CA -0.200 61.823 62.300 -0.462 0.000 1.124 107 V CB -0.601 31.018 31.823 -0.339 0.000 0.987 107 V HN 0.759 nan 8.190 nan 0.000 0.487 108 T N 0.953 115.473 114.554 -0.057 0.000 2.816 108 T HA 0.389 4.739 4.350 0.000 0.000 0.282 108 T C 1.049 175.775 174.700 0.044 0.000 0.993 108 T CA -0.071 62.066 62.100 0.062 0.000 0.994 108 T CB 1.361 70.271 68.868 0.071 0.000 1.025 108 T HN 0.545 nan 8.240 nan 0.000 0.529 109 V N 0.707 120.640 119.914 0.032 0.000 2.548 109 V HA -0.078 4.042 4.120 0.000 0.000 0.249 109 V C 2.874 178.840 176.094 -0.212 0.000 1.055 109 V CA 1.759 64.033 62.300 -0.043 0.000 1.065 109 V CB -0.946 30.903 31.823 0.043 0.000 0.681 109 V HN 0.984 nan 8.190 nan 0.000 0.462 110 E N -0.098 119.950 120.200 -0.252 0.000 2.072 110 E HA -0.244 4.107 4.350 0.000 0.000 0.191 110 E C 2.148 178.561 176.600 -0.311 0.000 0.985 110 E CA 1.508 57.585 56.400 -0.539 0.000 0.801 110 E CB -0.199 29.373 29.700 -0.212 0.000 0.750 110 E HN 0.696 nan 8.360 nan 0.000 0.452 111 Y N 1.299 121.475 120.300 -0.207 0.000 2.114 111 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 111 Y C 2.361 178.159 175.900 -0.169 0.000 1.143 111 Y CA 1.686 59.694 58.100 -0.153 0.000 1.135 111 Y CB -0.470 37.907 38.460 -0.138 0.000 0.980 111 Y HN 0.057 nan 8.280 nan 0.000 0.499 112 L N -0.057 121.173 121.223 0.011 0.000 2.079 112 L HA -0.229 4.111 4.340 0.000 0.000 0.210 112 L C 1.929 178.701 176.870 -0.163 0.000 1.081 112 L CA 2.673 57.494 54.840 -0.032 0.000 0.752 112 L CB -1.349 40.688 42.059 -0.035 0.000 0.896 112 L HN 0.398 nan 8.230 nan 0.000 0.433 113 T N -0.398 113.977 114.554 -0.298 0.000 2.737 113 T HA -0.205 4.145 4.350 0.000 0.000 0.265 113 T C 1.908 176.221 174.700 -0.645 0.000 1.038 113 T CA 1.483 63.340 62.100 -0.403 0.000 1.144 113 T CB -0.222 68.353 68.868 -0.489 0.000 0.866 113 T HN 0.356 nan 8.240 nan 0.000 0.434 114 R N -0.303 119.713 120.500 -0.806 0.000 2.159 114 R HA -0.149 4.191 4.340 0.000 0.000 0.237 114 R C 2.242 178.209 176.300 -0.554 0.000 1.131 114 R CA 1.201 56.748 56.100 -0.923 0.000 0.982 114 R CB -0.394 29.553 30.300 -0.588 0.000 0.868 114 R HN 0.497 nan 8.270 nan 0.000 0.453 115 Y N 0.501 120.466 120.300 -0.559 0.000 2.109 115 Y HA -0.166 4.384 4.550 0.000 0.000 0.285 115 Y C 2.023 177.746 175.900 -0.295 0.000 1.131 115 Y CA 1.720 59.581 58.100 -0.398 0.000 1.121 115 Y CB -0.502 37.753 38.460 -0.342 0.000 0.987 115 Y HN -0.158 nan 8.280 nan 0.000 0.495 116 V N 0.965 120.675 119.914 -0.340 0.000 2.282 116 V HA -0.384 3.736 4.120 0.000 0.000 0.249 116 V C 2.719 178.560 176.094 -0.422 0.000 1.057 116 V CA 2.046 64.111 62.300 -0.390 0.000 1.032 116 V CB -1.781 29.900 31.823 -0.237 0.000 0.645 116 V HN 0.592 nan 8.190 nan 0.000 0.447 117 A N 0.489 123.081 122.820 -0.379 0.000 1.908 117 A HA -0.126 4.194 4.320 0.000 0.000 0.218 117 A C 2.432 179.883 177.584 -0.223 0.000 1.181 117 A CA 2.055 53.932 52.037 -0.267 0.000 0.627 117 A CB -1.252 17.574 19.000 -0.290 0.000 0.818 117 A HN 0.552 nan 8.150 nan 0.000 0.445 118 G N -0.609 108.013 108.800 -0.297 0.000 2.418 118 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 118 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 118 G C 1.503 176.285 174.900 -0.197 0.000 1.158 118 G CA 1.230 46.198 45.100 -0.220 0.000 0.771 118 G HN 0.330 nan 8.290 nan 0.000 0.545 119 V N 0.487 120.196 119.914 -0.342 0.000 2.343 119 V HA -0.260 3.860 4.120 0.000 0.000 0.247 119 V C 2.899 178.987 176.094 -0.010 0.000 1.051 119 V CA 2.249 64.427 62.300 -0.203 0.000 1.036 119 V CB -0.642 30.931 31.823 -0.416 0.000 0.654 119 V HN 0.428 nan 8.190 nan 0.000 0.451 120 Q N -0.657 119.035 119.800 -0.179 0.000 2.020 120 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 120 Q C 2.478 178.549 176.000 0.118 0.000 0.982 120 Q CA 1.694 57.473 55.803 -0.040 0.000 0.838 120 Q CB -0.346 28.308 28.738 -0.141 0.000 0.899 120 Q HN 0.546 nan 8.270 nan 0.000 0.423 121 Q N 1.376 121.202 119.800 0.043 0.000 2.077 121 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 121 Q C 2.012 178.062 176.000 0.083 0.000 0.989 121 Q CA 1.628 57.465 55.803 0.056 0.000 0.853 121 Q CB -0.216 28.538 28.738 0.028 0.000 0.907 121 Q HN 0.265 nan 8.270 nan 0.000 0.418 122 R N -0.896 119.660 120.500 0.094 0.000 2.103 122 R HA -0.186 4.154 4.340 0.000 0.000 0.242 122 R C 1.866 178.219 176.300 0.089 0.000 1.142 122 R CA 1.638 57.784 56.100 0.076 0.000 0.960 122 R CB -0.284 30.059 30.300 0.073 0.000 0.858 122 R HN 0.292 nan 8.270 nan 0.000 0.439 123 Y N -0.091 120.246 120.300 0.060 0.000 2.632 123 Y HA -0.082 4.469 4.550 0.000 0.000 0.301 123 Y C 2.136 178.038 175.900 0.004 0.000 1.172 123 Y CA 1.427 59.558 58.100 0.051 0.000 1.328 123 Y CB 0.122 38.661 38.460 0.132 0.000 1.016 123 Y HN 0.245 nan 8.280 nan 0.000 0.529 124 T N -2.887 111.735 114.554 0.114 0.000 3.060 124 T HA 0.002 4.352 4.350 0.000 0.000 0.249 124 T C 0.815 175.484 174.700 -0.051 0.000 1.079 124 T CA 0.187 62.301 62.100 0.022 0.000 1.013 124 T CB -0.068 68.805 68.868 0.009 0.000 0.975 124 T HN 0.480 nan 8.240 nan 0.000 0.518 125 Q N 0.389 120.161 119.800 -0.047 0.000 2.458 125 Q HA 0.505 4.845 4.340 0.000 0.000 0.332 125 Q C -1.194 174.757 176.000 -0.081 0.000 0.825 125 Q CA -0.597 55.160 55.803 -0.076 0.000 1.076 125 Q CB 0.685 29.382 28.738 -0.067 0.000 1.394 125 Q HN 0.158 nan 8.270 nan 0.000 0.393 126 S N -0.021 115.616 115.700 -0.105 0.000 2.526 126 S HA 0.768 5.238 4.470 0.000 0.000 0.293 126 S C 0.053 174.574 174.600 -0.132 0.000 1.092 126 S CA -0.459 57.662 58.200 -0.132 0.000 0.980 126 S CB 1.728 64.805 63.200 -0.205 0.000 1.048 126 S HN 0.532 nan 8.310 nan 0.000 0.483 127 G N 0.190 108.913 108.800 -0.128 0.000 2.544 127 G HA2 0.444 4.404 3.960 0.000 0.000 0.242 127 G HA3 0.444 4.404 3.960 0.000 0.000 0.242 127 G C 1.099 175.912 174.900 -0.145 0.000 1.247 127 G CA 0.169 45.181 45.100 -0.147 0.000 0.840 127 G HN 1.554 nan 8.290 nan 0.000 0.578 128 G N -1.466 107.230 108.800 -0.174 0.000 2.175 128 G HA2 0.012 3.972 3.960 0.000 0.000 0.265 128 G HA3 0.012 3.972 3.960 0.000 0.000 0.265 128 G C 0.348 175.315 174.900 0.111 0.000 0.979 128 G CA 1.189 46.280 45.100 -0.015 0.000 0.663 128 G HN 2.126 nan 8.290 nan 0.000 0.533 129 V N -2.737 117.180 119.914 0.005 0.000 2.876 129 V HA 0.928 5.048 4.120 0.000 0.000 0.312 129 V C 0.021 176.125 176.094 0.018 0.000 1.085 129 V CA -0.859 61.441 62.300 0.000 0.000 0.945 129 V CB 1.727 33.475 31.823 -0.125 0.000 1.017 129 V HN 0.861 nan 8.190 nan 0.000 0.428 130 R N 2.630 123.147 120.500 0.029 0.000 2.573 130 R HA 0.793 5.133 4.340 0.000 0.000 0.272 130 R C -2.768 173.539 176.300 0.012 0.000 1.009 130 R CA -1.709 54.401 56.100 0.017 0.000 1.059 130 R CB 0.952 31.256 30.300 0.005 0.000 1.112 130 R HN 0.498 nan 8.270 nan 0.000 0.517 131 P HA 0.040 nan 4.420 nan 0.000 0.273 131 P C -0.977 176.294 177.300 -0.047 0.000 1.250 131 P CA -0.211 62.923 63.100 0.058 0.000 0.793 131 P CB 0.292 32.038 31.700 0.076 0.000 1.011 132 F N 0.026 119.941 119.950 -0.059 0.000 2.456 132 F HA 0.292 4.819 4.527 0.000 0.000 0.358 132 F C 1.738 177.509 175.800 -0.049 0.000 1.095 132 F CA 0.461 58.394 58.000 -0.111 0.000 1.216 132 F CB 0.018 38.900 39.000 -0.197 0.000 1.125 132 F HN 0.259 nan 8.300 nan 0.000 0.549 133 G N 3.574 112.439 108.800 0.109 0.000 3.541 133 G HA2 0.447 4.407 3.960 0.000 0.000 0.253 133 G HA3 0.447 4.407 3.960 0.000 0.000 0.253 133 G C -0.786 174.178 174.900 0.107 0.000 1.017 133 G CA -0.076 45.079 45.100 0.092 0.000 1.832 133 G HN 0.425 nan 8.290 nan 0.000 0.649 134 V N -0.572 119.413 119.914 0.118 0.000 3.049 134 V HA 0.695 4.816 4.120 0.000 0.000 0.309 134 V C -0.402 175.733 176.094 0.068 0.000 1.148 134 V CA -0.837 61.522 62.300 0.099 0.000 0.990 134 V CB 2.297 34.135 31.823 0.025 0.000 1.039 134 V HN 0.226 nan 8.190 nan 0.000 0.430 135 S N 1.222 116.974 115.700 0.087 0.000 2.536 135 S HA 0.858 5.329 4.470 0.000 0.000 0.287 135 S C -0.433 174.209 174.600 0.069 0.000 1.101 135 S CA -0.406 57.823 58.200 0.047 0.000 0.950 135 S CB 1.973 65.187 63.200 0.023 0.000 1.056 135 S HN 1.112 nan 8.310 nan 0.000 0.481 136 T N 0.968 115.542 114.554 0.033 0.000 2.916 136 T HA 0.768 5.118 4.350 0.000 0.000 0.292 136 T C -1.088 173.622 174.700 0.015 0.000 1.055 136 T CA -0.827 61.301 62.100 0.047 0.000 1.009 136 T CB 0.810 69.691 68.868 0.021 0.000 1.118 136 T HN 0.407 nan 8.240 nan 0.000 0.497 137 L N 2.133 123.363 121.223 0.013 0.000 2.356 137 L HA 0.608 4.948 4.340 0.000 0.000 0.277 137 L C -0.805 176.079 176.870 0.024 0.000 0.996 137 L CA -1.013 53.825 54.840 -0.003 0.000 0.822 137 L CB 1.672 43.700 42.059 -0.051 0.000 1.256 137 L HN 0.620 nan 8.230 nan 0.000 0.413 138 I N 2.990 123.595 120.570 0.059 0.000 2.418 138 I HA 0.676 4.847 4.170 0.000 0.000 0.287 138 I C -0.183 175.971 176.117 0.062 0.000 1.008 138 I CA -0.313 61.015 61.300 0.047 0.000 1.104 138 I CB 1.999 40.020 38.000 0.035 0.000 1.264 138 I HN 0.648 nan 8.210 nan 0.000 0.438 139 A N 4.396 127.218 122.820 0.003 0.000 2.454 139 A HA 1.033 5.353 4.320 0.000 0.000 0.302 139 A C -0.274 177.260 177.584 -0.083 0.000 1.079 139 A CA -0.283 51.733 52.037 -0.035 0.000 0.731 139 A CB 2.002 20.972 19.000 -0.050 0.000 1.299 139 A HN 0.916 nan 8.150 nan 0.000 0.413 140 G N -0.800 107.895 108.800 -0.175 0.000 2.333 140 G HA2 0.498 4.459 3.960 0.000 0.000 0.288 140 G HA3 0.498 4.459 3.960 0.000 0.000 0.288 140 G C -1.930 172.754 174.900 -0.359 0.000 1.286 140 G CA -0.642 44.362 45.100 -0.160 0.000 0.865 140 G HN 0.780 nan 8.290 nan 0.000 0.506 141 F N 1.114 121.123 119.950 0.098 0.000 2.507 141 F HA 0.429 4.956 4.527 0.000 0.000 0.328 141 F C -0.242 175.679 175.800 0.201 0.000 1.136 141 F CA -0.653 57.425 58.000 0.131 0.000 0.930 141 F CB 2.127 41.192 39.000 0.108 0.000 1.166 141 F HN 0.221 nan 8.300 nan 0.000 0.436 142 D N 4.296 124.872 120.400 0.294 0.000 2.478 142 D HA 0.030 4.671 4.640 0.000 0.000 0.234 142 D C -2.019 174.397 176.300 0.194 0.000 1.154 142 D CA -1.018 53.120 54.000 0.230 0.000 0.874 142 D CB 0.483 41.378 40.800 0.158 0.000 1.198 142 D HN 0.226 nan 8.370 nan 0.000 0.455 143 P HA -0.051 nan 4.420 nan 0.000 0.234 143 P C -0.660 176.660 177.300 0.033 0.000 1.457 143 P CA 0.949 64.047 63.100 -0.003 0.000 0.891 143 P CB -0.013 31.646 31.700 -0.068 0.000 1.734 144 D N -0.316 120.139 120.400 0.091 0.000 6.588 144 D HA -0.124 4.517 4.640 0.000 0.000 0.295 144 D C -1.087 175.313 176.300 0.167 0.000 2.143 144 D CA -0.224 53.852 54.000 0.127 0.000 1.663 144 D CB -0.696 40.199 40.800 0.158 0.000 1.101 144 D HN 0.230 nan 8.370 nan 0.000 0.951 145 E N -0.325 120.080 120.200 0.341 0.000 6.659 145 E HA -0.169 4.181 4.350 0.000 0.000 0.432 145 E C -2.482 174.264 176.600 0.244 0.000 0.432 145 E CA 0.318 56.884 56.400 0.277 0.000 0.837 145 E CB -0.086 29.706 29.700 0.154 0.000 0.863 145 E HN 0.273 nan 8.360 nan 0.000 0.345 146 P HA 0.090 nan 4.420 nan 0.000 0.271 146 P C -0.952 176.178 177.300 -0.284 0.000 1.218 146 P CA 0.231 63.061 63.100 -0.450 0.000 0.780 146 P CB 0.710 32.313 31.700 -0.162 0.000 0.901 147 K N 2.369 122.546 120.400 -0.372 0.000 2.378 147 K HA 0.590 4.910 4.320 0.000 0.000 0.252 147 K C -0.842 175.699 176.600 -0.098 0.000 0.931 147 K CA -0.944 55.266 56.287 -0.129 0.000 0.794 147 K CB 2.165 34.693 32.500 0.046 0.000 1.181 147 K HN 0.384 nan 8.250 nan 0.000 0.425 148 L N 2.955 124.105 121.223 -0.121 0.000 2.476 148 L HA 0.478 4.818 4.340 0.000 0.000 0.269 148 L C -1.920 174.873 176.870 -0.128 0.000 0.965 148 L CA -0.420 54.384 54.840 -0.060 0.000 0.845 148 L CB 1.159 43.179 42.059 -0.064 0.000 1.259 148 L HN 0.567 nan 8.230 nan 0.000 0.403 149 Y N 2.521 122.872 120.300 0.085 0.000 2.602 149 Y HA 0.707 5.258 4.550 0.000 0.000 0.342 149 Y C -0.410 175.566 175.900 0.127 0.000 1.029 149 Y CA -0.528 57.674 58.100 0.170 0.000 1.080 149 Y CB 2.081 40.630 38.460 0.149 0.000 1.284 149 Y HN 0.556 nan 8.280 nan 0.000 0.485 150 Q N 1.466 121.485 119.800 0.364 0.000 2.331 150 Q HA 0.531 4.872 4.340 0.000 0.000 0.272 150 Q C -1.553 174.580 176.000 0.221 0.000 1.062 150 Q CA -0.698 55.201 55.803 0.159 0.000 0.806 150 Q CB 2.524 31.211 28.738 -0.086 0.000 1.312 150 Q HN 0.868 nan 8.270 nan 0.000 0.431 151 T N -0.004 114.621 114.554 0.119 0.000 2.916 151 T HA 0.740 5.090 4.350 0.000 0.000 0.292 151 T C -0.682 174.052 174.700 0.057 0.000 1.055 151 T CA -0.698 61.471 62.100 0.114 0.000 1.009 151 T CB 1.964 70.852 68.868 0.033 0.000 1.118 151 T HN 0.665 nan 8.240 nan 0.000 0.497 152 E N 0.867 121.104 120.200 0.062 0.000 2.416 152 E HA 0.471 4.822 4.350 0.000 0.000 0.273 152 E C -2.572 174.052 176.600 0.041 0.000 0.935 152 E CA -2.514 53.913 56.400 0.045 0.000 0.784 152 E CB 1.434 31.166 29.700 0.053 0.000 1.301 152 E HN 0.217 nan 8.360 nan 0.000 0.454 153 P HA -0.353 nan 4.420 nan 0.000 0.219 153 P C 1.601 178.940 177.300 0.066 0.000 1.158 153 P CA 2.767 65.910 63.100 0.072 0.000 0.895 153 P CB -0.018 31.728 31.700 0.078 0.000 0.792 154 S N -2.096 113.634 115.700 0.051 0.000 2.400 154 S HA -0.064 4.406 4.470 0.000 0.000 0.232 154 S C 1.796 176.427 174.600 0.052 0.000 1.025 154 S CA 1.557 59.783 58.200 0.043 0.000 0.993 154 S CB -1.371 61.852 63.200 0.038 0.000 0.808 154 S HN 0.373 nan 8.310 nan 0.000 0.478 155 G N 0.280 109.115 108.800 0.058 0.000 2.192 155 G HA2 -0.149 3.811 3.960 0.000 0.000 0.193 155 G HA3 -0.149 3.811 3.960 0.000 0.000 0.193 155 G C 0.011 174.989 174.900 0.130 0.000 0.999 155 G CA -0.101 45.035 45.100 0.059 0.000 0.659 155 G HN 0.545 nan 8.290 nan 0.000 0.503 156 I N 1.300 121.947 120.570 0.128 0.000 2.638 156 I HA 0.553 4.723 4.170 0.000 0.000 0.286 156 I C 0.573 176.836 176.117 0.244 0.000 1.088 156 I CA -0.669 60.721 61.300 0.150 0.000 1.397 156 I CB 0.731 38.781 38.000 0.083 0.000 1.414 156 I HN 0.342 nan 8.210 nan 0.000 0.566 157 Y N 3.397 123.744 120.300 0.079 0.000 2.625 157 Y HA 0.801 5.351 4.550 0.000 0.000 0.338 157 Y C -0.845 175.168 175.900 0.188 0.000 1.123 157 Y CA -1.244 56.937 58.100 0.135 0.000 1.046 157 Y CB 1.229 39.743 38.460 0.091 0.000 1.299 157 Y HN 0.581 nan 8.280 nan 0.000 0.464 158 S N -0.014 115.858 115.700 0.286 0.000 2.627 158 S HA 0.654 5.124 4.470 0.000 0.000 0.268 158 S C -1.319 173.415 174.600 0.224 0.000 1.130 158 S CA -0.588 57.698 58.200 0.143 0.000 0.819 158 S CB 0.740 63.907 63.200 -0.055 0.000 1.100 158 S HN 1.520 nan 8.310 nan 0.000 0.465 159 S N -0.343 115.236 115.700 -0.202 0.000 2.608 159 S HA 0.846 5.316 4.470 0.000 0.000 0.291 159 S C -1.438 172.915 174.600 -0.412 0.000 1.146 159 S CA -0.617 57.282 58.200 -0.501 0.000 1.043 159 S CB 0.178 62.793 63.200 -0.974 0.000 1.037 159 S HN 0.747 nan 8.310 nan 0.000 0.520 160 W N 0.104 121.223 121.300 -0.301 0.000 2.950 160 W HA 0.550 5.210 4.660 0.000 0.000 0.340 160 W C 1.073 177.446 176.519 -0.243 0.000 1.139 160 W CA -0.817 56.395 57.345 -0.222 0.000 1.188 160 W CB 1.666 31.019 29.460 -0.178 0.000 1.426 160 W HN 0.669 nan 8.180 nan 0.000 0.531 161 S N 1.047 116.710 115.700 -0.062 0.000 2.414 161 S HA 0.357 4.827 4.470 0.000 0.000 0.227 161 S C 0.367 174.723 174.600 -0.406 0.000 1.022 161 S CA 1.046 59.114 58.200 -0.221 0.000 0.958 161 S CB -0.001 63.028 63.200 -0.285 0.000 0.797 161 S HN 0.498 nan 8.310 nan 0.000 0.493 162 A N 0.378 123.019 122.820 -0.299 0.000 2.594 162 A HA 0.745 5.065 4.320 0.000 0.000 0.296 162 A C -1.336 176.199 177.584 -0.082 0.000 1.061 162 A CA -0.594 51.288 52.037 -0.258 0.000 0.689 162 A CB 1.538 20.255 19.000 -0.471 0.000 1.280 162 A HN 0.075 nan 8.150 nan 0.000 0.406 163 Q N -0.148 119.553 119.800 -0.165 0.000 2.578 163 Q HA 0.757 5.097 4.340 0.000 0.000 0.284 163 Q C -1.106 174.720 176.000 -0.289 0.000 0.960 163 Q CA 0.215 55.809 55.803 -0.349 0.000 0.809 163 Q CB 1.958 30.214 28.738 -0.804 0.000 1.462 163 Q HN 1.422 nan 8.270 nan 0.000 0.392 164 T N 1.825 116.190 114.554 -0.315 0.000 2.883 164 T HA 0.874 5.224 4.350 0.000 0.000 0.301 164 T C -1.307 173.257 174.700 -0.227 0.000 1.158 164 T CA -0.327 61.646 62.100 -0.212 0.000 1.007 164 T CB 0.660 69.451 68.868 -0.128 0.000 1.186 164 T HN 0.696 nan 8.240 nan 0.000 0.499 165 I N -0.282 120.187 120.570 -0.169 0.000 3.006 165 I HA 0.902 5.072 4.170 0.000 0.000 0.306 165 I C 0.179 176.235 176.117 -0.102 0.000 1.250 165 I CA -0.746 60.472 61.300 -0.137 0.000 0.996 165 I CB 1.728 39.652 38.000 -0.127 0.000 1.261 165 I HN 1.132 nan 8.210 nan 0.000 0.442 166 G N 2.988 111.744 108.800 -0.073 0.000 2.549 166 G HA2 -0.060 3.900 3.960 0.000 0.000 0.404 166 G HA3 -0.060 3.900 3.960 0.000 0.000 0.404 166 G C -0.618 174.252 174.900 -0.050 0.000 1.292 166 G CA -0.415 44.649 45.100 -0.060 0.000 0.935 166 G HN 1.257 nan 8.290 nan 0.000 0.512 167 R N 0.214 120.688 120.500 -0.045 0.000 2.570 167 R HA 0.371 4.712 4.340 0.000 0.000 0.277 167 R C 0.705 176.980 176.300 -0.041 0.000 1.039 167 R CA 0.741 56.819 56.100 -0.037 0.000 1.065 167 R CB -0.330 29.950 30.300 -0.034 0.000 0.964 167 R HN 1.073 nan 8.270 nan 0.000 0.428 168 N N 0.160 118.841 118.700 -0.032 0.000 2.741 168 N HA -0.266 4.474 4.740 0.000 0.000 0.251 168 N C 0.415 175.904 175.510 -0.034 0.000 1.112 168 N CA 0.959 53.992 53.050 -0.030 0.000 0.750 168 N CB -0.779 37.687 38.487 -0.035 0.000 1.119 168 N HN 0.871 nan 8.380 nan 0.000 0.561 169 S N -0.697 114.979 115.700 -0.040 0.000 2.453 169 S HA -0.045 4.425 4.470 0.000 0.000 0.231 169 S C 1.683 176.265 174.600 -0.031 0.000 1.005 169 S CA 0.861 59.031 58.200 -0.051 0.000 0.949 169 S CB 0.123 63.279 63.200 -0.073 0.000 0.774 169 S HN 0.226 nan 8.310 nan 0.000 0.510 170 K N 1.597 121.987 120.400 -0.017 0.000 2.009 170 K HA -0.011 4.310 4.320 0.000 0.000 0.210 170 K C 2.295 178.905 176.600 0.017 0.000 1.049 170 K CA 2.078 58.366 56.287 0.001 0.000 0.929 170 K CB -1.171 31.332 32.500 0.006 0.000 0.714 170 K HN 0.459 nan 8.250 nan 0.000 0.440 171 T N 0.041 114.603 114.554 0.013 0.000 2.569 171 T HA -0.178 4.172 4.350 0.000 0.000 0.263 171 T C 1.738 176.473 174.700 0.057 0.000 1.074 171 T CA 1.758 63.875 62.100 0.028 0.000 1.176 171 T CB -0.641 68.230 68.868 0.006 0.000 0.863 171 T HN 0.130 nan 8.240 nan 0.000 0.410 172 V N 1.659 121.591 119.914 0.030 0.000 2.568 172 V HA -0.177 3.943 4.120 0.000 0.000 0.253 172 V C 2.521 178.687 176.094 0.120 0.000 1.072 172 V CA 2.222 64.558 62.300 0.060 0.000 1.084 172 V CB -0.574 31.239 31.823 -0.016 0.000 0.676 172 V HN 0.386 nan 8.190 nan 0.000 0.469 173 R N -0.551 119.983 120.500 0.058 0.000 2.075 173 R HA -0.188 4.152 4.340 0.000 0.000 0.232 173 R C 2.263 178.616 176.300 0.089 0.000 1.126 173 R CA 1.988 58.118 56.100 0.050 0.000 0.963 173 R CB -0.258 30.047 30.300 0.009 0.000 0.858 173 R HN 0.553 nan 8.270 nan 0.000 0.435 174 E N 0.029 120.285 120.200 0.093 0.000 2.058 174 E HA -0.211 4.140 4.350 0.000 0.000 0.194 174 E C 1.489 178.153 176.600 0.108 0.000 0.997 174 E CA 1.538 57.991 56.400 0.088 0.000 0.801 174 E CB -0.407 29.343 29.700 0.083 0.000 0.746 174 E HN 0.341 nan 8.360 nan 0.000 0.450 175 F N 0.669 120.631 119.950 0.020 0.000 2.065 175 F HA -0.232 4.295 4.527 0.000 0.000 0.298 175 F C 1.802 177.629 175.800 0.046 0.000 1.112 175 F CA 1.584 59.600 58.000 0.027 0.000 1.212 175 F CB -0.325 38.686 39.000 0.018 0.000 0.975 175 F HN -0.000 nan 8.300 nan 0.000 0.476 176 L N 0.084 121.378 121.223 0.119 0.000 2.046 176 L HA -0.205 4.135 4.340 0.000 0.000 0.208 176 L C 2.350 179.225 176.870 0.009 0.000 1.077 176 L CA 1.689 56.555 54.840 0.044 0.000 0.747 176 L CB -0.868 41.257 42.059 0.110 0.000 0.896 176 L HN 0.198 nan 8.230 nan 0.000 0.432 177 E N 0.661 120.876 120.200 0.024 0.000 2.265 177 E HA -0.191 4.159 4.350 0.000 0.000 0.196 177 E C 1.235 177.834 176.600 -0.002 0.000 0.996 177 E CA 0.904 57.325 56.400 0.034 0.000 0.832 177 E CB 0.021 29.748 29.700 0.045 0.000 0.756 177 E HN 0.507 nan 8.360 nan 0.000 0.491 178 K N -0.382 119.975 120.400 -0.071 0.000 2.618 178 K HA 0.206 4.526 4.320 0.000 0.000 0.207 178 K C 0.334 176.815 176.600 -0.198 0.000 1.058 178 K CA -0.092 56.136 56.287 -0.098 0.000 1.086 178 K CB 0.546 33.000 32.500 -0.075 0.000 0.827 178 K HN -0.113 nan 8.250 nan 0.000 0.481 179 N N -0.141 118.426 118.700 -0.222 0.000 1.938 179 N HA 0.053 4.793 4.740 0.000 0.000 0.225 179 N C -1.392 174.057 175.510 -0.101 0.000 1.400 179 N CA -0.118 52.755 53.050 -0.295 0.000 0.772 179 N CB 0.643 38.660 38.487 -0.784 0.000 1.124 179 N HN 0.205 nan 8.380 nan 0.000 0.513 183 P HA 0.031 nan 4.420 nan 0.000 0.212 183 P C 0.711 178.025 177.300 0.023 0.000 0.974 183 P CA 0.736 63.830 63.100 -0.010 0.000 1.226 183 P CB -0.500 31.229 31.700 0.048 0.000 1.258 184 A N 2.250 125.075 122.820 0.009 0.000 2.272 184 A HA -0.037 4.283 4.320 0.000 0.000 0.213 184 A C 0.877 178.484 177.584 0.038 0.000 1.183 184 A CA 1.210 53.261 52.037 0.023 0.000 0.719 184 A CB -0.440 18.566 19.000 0.010 0.000 0.771 184 A HN 0.383 nan 8.150 nan 0.000 0.484 185 T N -2.408 112.176 114.554 0.050 0.000 2.903 185 T HA 0.337 4.687 4.350 0.000 0.000 0.299 185 T C 1.103 175.850 174.700 0.078 0.000 1.093 185 T CA -0.363 61.773 62.100 0.060 0.000 1.002 185 T CB 1.939 70.841 68.868 0.057 0.000 1.127 185 T HN -0.136 nan 8.240 nan 0.000 0.488 186 V N 1.351 121.313 119.914 0.080 0.000 2.407 186 V HA -0.137 3.983 4.120 0.000 0.000 0.248 186 V C 2.487 178.648 176.094 0.112 0.000 1.055 186 V CA 1.991 64.343 62.300 0.088 0.000 1.049 186 V CB -0.459 31.411 31.823 0.079 0.000 0.662 186 V HN 0.941 nan 8.190 nan 0.000 0.455 187 E N 0.735 121.019 120.200 0.141 0.000 2.017 187 E HA -0.270 4.080 4.350 0.000 0.000 0.193 187 E C 2.236 178.984 176.600 0.245 0.000 0.997 187 E CA 1.664 58.206 56.400 0.236 0.000 0.804 187 E CB -0.117 29.682 29.700 0.165 0.000 0.757 187 E HN 0.869 nan 8.360 nan 0.000 0.448 188 E N -0.060 120.231 120.200 0.151 0.000 2.338 188 E HA -0.155 4.195 4.350 0.000 0.000 0.197 188 E C 2.164 178.837 176.600 0.121 0.000 1.007 188 E CA 0.849 57.329 56.400 0.133 0.000 0.849 188 E CB -0.322 29.425 29.700 0.079 0.000 0.774 188 E HN 0.233 nan 8.360 nan 0.000 0.506 189 C N 0.363 119.727 119.300 0.107 0.000 2.505 189 C HA 0.039 4.499 4.460 0.000 0.000 0.279 189 C C 2.557 177.585 174.990 0.063 0.000 1.316 189 C CA 0.346 59.421 59.018 0.096 0.000 1.720 189 C CB -0.640 27.157 27.740 0.095 0.000 2.050 189 C HN 0.382 nan 8.230 nan 0.000 0.493 190 V N 1.428 121.350 119.914 0.012 0.000 2.515 190 V HA -0.187 3.933 4.120 0.000 0.000 0.250 190 V C 2.579 178.574 176.094 -0.165 0.000 1.058 190 V CA 2.246 64.451 62.300 -0.158 0.000 1.064 190 V CB -0.837 30.747 31.823 -0.398 0.000 0.675 190 V HN 0.607 nan 8.190 nan 0.000 0.461 191 K N 0.044 120.482 120.400 0.064 0.000 2.002 191 K HA -0.203 4.117 4.320 0.000 0.000 0.209 191 K C 2.204 178.891 176.600 0.144 0.000 1.048 191 K CA 1.666 58.080 56.287 0.213 0.000 0.930 191 K CB -0.289 32.403 32.500 0.321 0.000 0.714 191 K HN 0.322 nan 8.250 nan 0.000 0.438 192 L N 1.520 122.836 121.223 0.155 0.000 2.081 192 L HA -0.177 4.163 4.340 0.000 0.000 0.212 192 L C 1.990 178.978 176.870 0.198 0.000 1.080 192 L CA 2.020 56.989 54.840 0.214 0.000 0.754 192 L CB -0.850 41.331 42.059 0.204 0.000 0.893 192 L HN 0.230 nan 8.230 nan 0.000 0.433 193 T N -1.285 113.326 114.554 0.096 0.000 2.737 193 T HA -0.139 4.212 4.350 0.000 0.000 0.265 193 T C 1.945 176.631 174.700 -0.023 0.000 1.038 193 T CA 1.622 63.743 62.100 0.035 0.000 1.144 193 T CB -0.302 68.555 68.868 -0.017 0.000 0.866 193 T HN 0.215 nan 8.240 nan 0.000 0.434 194 V N 1.406 121.293 119.914 -0.045 0.000 2.343 194 V HA -0.168 3.953 4.120 0.000 0.000 0.247 194 V C 2.598 178.643 176.094 -0.082 0.000 1.051 194 V CA 1.588 63.851 62.300 -0.063 0.000 1.036 194 V CB -0.595 31.206 31.823 -0.037 0.000 0.654 194 V HN 0.363 nan 8.190 nan 0.000 0.451 195 R N 0.856 121.327 120.500 -0.048 0.000 2.091 195 R HA -0.177 4.163 4.340 0.000 0.000 0.238 195 R C 2.655 178.598 176.300 -0.594 0.000 1.136 195 R CA 1.880 57.880 56.100 -0.166 0.000 0.959 195 R CB -0.576 29.777 30.300 0.089 0.000 0.856 195 R HN 0.720 nan 8.270 nan 0.000 0.437 196 S N 0.640 116.028 115.700 -0.520 0.000 2.399 196 S HA -0.099 4.371 4.470 0.000 0.000 0.231 196 S C 2.008 176.380 174.600 -0.379 0.000 1.022 196 S CA 0.913 58.722 58.200 -0.653 0.000 0.983 196 S CB -0.329 62.865 63.200 -0.011 0.000 0.803 196 S HN 0.239 nan 8.310 nan 0.000 0.480 197 L N 0.515 121.598 121.223 -0.233 0.000 2.179 197 L HA 0.150 4.490 4.340 0.000 0.000 0.208 197 L C 2.451 179.221 176.870 -0.167 0.000 1.096 197 L CA 0.692 55.434 54.840 -0.164 0.000 0.779 197 L CB -0.444 41.545 42.059 -0.117 0.000 0.922 197 L HN 0.309 nan 8.230 nan 0.000 0.443 198 L N -0.456 120.654 121.223 -0.189 0.000 2.265 198 L HA -0.171 4.169 4.340 0.000 0.000 0.215 198 L C 2.381 179.156 176.870 -0.158 0.000 1.117 198 L CA 0.705 55.456 54.840 -0.148 0.000 0.782 198 L CB -0.479 41.503 42.059 -0.128 0.000 0.914 198 L HN 0.294 nan 8.230 nan 0.000 0.441 199 E N -0.354 119.705 120.200 -0.236 0.000 2.333 199 E HA -0.113 4.237 4.350 0.000 0.000 0.198 199 E C 1.802 178.337 176.600 -0.109 0.000 1.007 199 E CA 0.964 57.254 56.400 -0.184 0.000 0.845 199 E CB 0.249 29.802 29.700 -0.245 0.000 0.766 199 E HN 0.392 nan 8.360 nan 0.000 0.507 200 V N -0.780 119.069 119.914 -0.108 0.000 3.408 200 V HA -0.015 4.105 4.120 0.000 0.000 0.263 200 V C 1.877 177.931 176.094 -0.067 0.000 1.503 200 V CA 0.193 62.449 62.300 -0.075 0.000 1.046 200 V CB 0.913 32.694 31.823 -0.071 0.000 0.851 200 V HN -0.044 nan 8.190 nan 0.000 0.435 201 V N -0.300 119.569 119.914 -0.075 0.000 2.667 201 V HA -0.027 4.093 4.120 0.000 0.000 0.252 201 V C 0.758 176.823 176.094 -0.049 0.000 1.065 201 V CA 0.785 63.048 62.300 -0.062 0.000 1.083 201 V CB -0.626 31.158 31.823 -0.066 0.000 0.692 201 V HN 0.753 nan 8.190 nan 0.000 0.468 202 Q N 0.453 120.223 119.800 -0.049 0.000 2.401 202 Q HA -0.164 4.177 4.340 0.000 0.000 0.355 202 Q C 0.425 176.406 176.000 -0.031 0.000 1.355 202 Q CA 1.155 56.935 55.803 -0.037 0.000 0.971 202 Q CB -2.259 26.460 28.738 -0.031 0.000 1.102 202 Q HN 0.692 nan 8.270 nan 0.000 0.309 207 A N 1.611 124.424 122.820 -0.011 0.000 1.908 207 A HA -0.014 4.306 4.320 0.000 0.000 0.218 207 A C 2.146 179.725 177.584 -0.008 0.000 1.181 207 A CA 2.248 54.282 52.037 -0.004 0.000 0.627 207 A CB -0.101 18.900 19.000 0.003 0.000 0.818 207 A HN 0.866 nan 8.150 nan 0.000 0.445 208 K N -0.707 119.687 120.400 -0.011 0.000 2.404 208 K HA 0.154 4.474 4.320 0.000 0.000 0.194 208 K C 0.446 177.034 176.600 -0.020 0.000 1.023 208 K CA 0.775 57.055 56.287 -0.012 0.000 1.094 208 K CB -0.009 32.486 32.500 -0.009 0.000 0.841 208 K HN 0.312 nan 8.250 nan 0.000 0.523 209 N N 0.594 119.279 118.700 -0.025 0.000 2.203 209 N HA 0.195 4.935 4.740 0.000 0.000 0.207 209 N C -0.719 174.765 175.510 -0.044 0.000 1.130 209 N CA 0.079 53.109 53.050 -0.034 0.000 0.861 209 N CB 0.910 39.377 38.487 -0.034 0.000 1.005 209 N HN 0.224 nan 8.380 nan 0.000 0.507 210 I N 1.847 122.393 120.570 -0.041 0.000 2.468 210 I HA 0.165 4.336 4.170 0.000 0.000 0.285 210 I C -0.690 175.398 176.117 -0.048 0.000 1.039 210 I CA -0.616 60.653 61.300 -0.051 0.000 1.074 210 I CB 1.796 39.765 38.000 -0.051 0.000 1.228 210 I HN -0.015 nan 8.210 nan 0.000 0.436 211 E N 7.017 127.183 120.200 -0.057 0.000 2.212 211 E HA 0.799 5.149 4.350 0.000 0.000 0.268 211 E C -1.330 175.232 176.600 -0.064 0.000 0.902 211 E CA -0.829 55.540 56.400 -0.052 0.000 0.779 211 E CB 2.874 32.547 29.700 -0.045 0.000 1.172 211 E HN 0.356 nan 8.360 nan 0.000 0.409 212 I N 1.431 121.962 120.570 -0.064 0.000 2.608 212 I HA 0.342 4.512 4.170 0.000 0.000 0.295 212 I C -0.655 175.432 176.117 -0.051 0.000 1.049 212 I CA -0.390 60.866 61.300 -0.074 0.000 1.063 212 I CB 2.724 40.652 38.000 -0.120 0.000 1.248 212 I HN 0.548 nan 8.210 nan 0.000 0.424 213 T N 4.348 118.878 114.554 -0.040 0.000 2.848 213 T HA 0.587 4.937 4.350 0.000 0.000 0.285 213 T C -0.842 173.856 174.700 -0.003 0.000 0.995 213 T CA -0.489 61.601 62.100 -0.015 0.000 0.970 213 T CB 1.733 70.597 68.868 -0.007 0.000 0.976 213 T HN 0.173 nan 8.240 nan 0.000 0.441 214 V N 3.445 123.368 119.914 0.015 0.000 2.398 214 V HA 0.616 4.736 4.120 0.000 0.000 0.286 214 V C -0.219 175.920 176.094 0.076 0.000 1.026 214 V CA -0.769 61.555 62.300 0.040 0.000 0.868 214 V CB 1.728 33.573 31.823 0.036 0.000 0.982 214 V HN 0.648 nan 8.190 nan 0.000 0.443 215 V N 6.469 126.457 119.914 0.124 0.000 2.409 215 V HA 0.593 4.714 4.120 0.000 0.000 0.291 215 V C -0.225 176.083 176.094 0.356 0.000 1.020 215 V CA -0.384 62.037 62.300 0.201 0.000 0.848 215 V CB 1.470 33.404 31.823 0.186 0.000 0.990 215 V HN 0.960 nan 8.190 nan 0.000 0.430 216 K N 6.045 126.576 120.400 0.218 0.000 2.306 216 K HA 0.633 4.953 4.320 0.000 0.000 0.236 216 K C -2.708 173.653 176.600 -0.398 0.000 1.013 216 K CA -2.017 54.257 56.287 -0.021 0.000 0.857 216 K CB 1.728 34.188 32.500 -0.067 0.000 1.214 216 K HN 0.378 nan 8.250 nan 0.000 0.449 217 P HA -0.057 nan 4.420 nan 0.000 0.269 217 P C -1.174 175.958 177.300 -0.281 0.000 1.217 217 P CA 0.446 62.991 63.100 -0.925 0.000 0.783 217 P CB 0.226 31.453 31.700 -0.787 0.000 0.898 218 D N 0.477 120.808 120.400 -0.115 0.000 2.746 218 D HA -0.146 4.494 4.640 0.000 0.000 0.241 218 D C -0.338 175.972 176.300 0.016 0.000 1.140 218 D CA 1.325 55.307 54.000 -0.030 0.000 0.707 218 D CB -2.229 38.538 40.800 -0.055 0.000 1.034 218 D HN 0.400 nan 8.370 nan 0.000 0.423 219 S N -1.482 114.274 115.700 0.094 0.000 3.473 219 S HA -0.272 4.198 4.470 0.000 0.000 0.339 219 S C 0.124 174.767 174.600 0.072 0.000 1.148 219 S CA 1.016 59.284 58.200 0.114 0.000 0.969 219 S CB -0.621 62.630 63.200 0.086 0.000 0.936 219 S HN 0.619 nan 8.310 nan 0.000 0.530 220 D N 1.187 121.617 120.400 0.050 0.000 2.441 220 D HA 0.546 5.186 4.640 0.000 0.000 0.221 220 D C -0.216 176.121 176.300 0.062 0.000 1.156 220 D CA -0.078 53.941 54.000 0.032 0.000 0.896 220 D CB 0.068 40.864 40.800 -0.007 0.000 1.028 220 D HN 0.446 nan 8.370 nan 0.000 0.509 221 I N 3.226 123.832 120.570 0.061 0.000 2.498 221 I HA 0.415 4.585 4.170 0.000 0.000 0.290 221 I C -0.783 175.361 176.117 0.044 0.000 1.032 221 I CA -1.107 60.231 61.300 0.064 0.000 1.073 221 I CB 2.303 40.344 38.000 0.068 0.000 1.251 221 I HN 0.045 nan 8.210 nan 0.000 0.426 222 V N 5.255 125.193 119.914 0.039 0.000 3.012 222 V HA 0.846 4.966 4.120 0.000 0.000 0.307 222 V C -1.161 174.946 176.094 0.021 0.000 1.166 222 V CA -0.277 62.040 62.300 0.029 0.000 0.974 222 V CB 2.172 34.012 31.823 0.028 0.000 1.040 222 V HN 0.807 nan 8.190 nan 0.000 0.428 223 A N 5.674 128.503 122.820 0.015 0.000 2.317 223 A HA 0.848 5.169 4.320 0.000 0.000 0.327 223 A C -0.950 176.637 177.584 0.006 0.000 1.178 223 A CA -0.551 51.489 52.037 0.005 0.000 0.817 223 A CB 1.001 20.003 19.000 0.004 0.000 1.189 223 A HN 0.831 nan 8.150 nan 0.000 0.489 224 L N 1.726 122.947 121.223 -0.004 0.000 2.464 224 L HA 0.364 4.704 4.340 0.000 0.000 0.264 224 L C 1.284 178.159 176.870 0.008 0.000 1.199 224 L CA 0.690 55.533 54.840 0.005 0.000 0.818 224 L CB 0.911 42.963 42.059 -0.012 0.000 1.102 224 L HN 0.835 nan 8.230 nan 0.000 0.473 225 S N -0.456 115.256 115.700 0.020 0.000 2.687 225 S HA 0.357 4.828 4.470 0.000 0.000 0.283 225 S C 1.136 175.749 174.600 0.021 0.000 1.170 225 S CA -0.311 57.900 58.200 0.018 0.000 1.008 225 S CB 1.216 64.429 63.200 0.021 0.000 1.026 225 S HN 0.518 nan 8.310 nan 0.000 0.541 226 S N 1.414 117.124 115.700 0.016 0.000 2.368 226 S HA -0.210 4.261 4.470 0.000 0.000 0.226 226 S C 1.717 176.334 174.600 0.029 0.000 1.044 226 S CA 2.155 60.365 58.200 0.016 0.000 1.062 226 S CB -0.785 62.421 63.200 0.011 0.000 0.931 226 S HN 0.844 nan 8.310 nan 0.000 0.440 227 E N 1.400 121.618 120.200 0.031 0.000 2.023 227 E HA -0.155 4.195 4.350 0.000 0.000 0.196 227 E C 2.130 178.768 176.600 0.063 0.000 1.003 227 E CA 1.433 57.855 56.400 0.037 0.000 0.809 227 E CB -0.442 29.276 29.700 0.029 0.000 0.755 227 E HN 0.596 nan 8.360 nan 0.000 0.449 228 E N 0.273 120.518 120.200 0.075 0.000 2.114 228 E HA -0.236 4.114 4.350 0.000 0.000 0.199 228 E C 2.196 178.928 176.600 0.220 0.000 1.008 228 E CA 1.399 57.877 56.400 0.130 0.000 0.810 228 E CB -0.349 29.418 29.700 0.112 0.000 0.739 228 E HN 0.312 nan 8.360 nan 0.000 0.456 229 I N 0.917 121.567 120.570 0.133 0.000 2.233 229 I HA -0.212 3.958 4.170 0.000 0.000 0.243 229 I C 2.361 178.566 176.117 0.147 0.000 1.093 229 I CA 0.899 62.270 61.300 0.119 0.000 1.380 229 I CB -0.352 37.661 38.000 0.021 0.000 1.067 229 I HN 0.065 nan 8.210 nan 0.000 0.413 230 N N 1.003 119.756 118.700 0.088 0.000 2.192 230 N HA -0.245 4.495 4.740 0.000 0.000 0.188 230 N C 1.874 177.427 175.510 0.073 0.000 1.013 230 N CA 1.515 54.603 53.050 0.063 0.000 0.863 230 N CB -0.031 38.479 38.487 0.037 0.000 0.990 230 N HN 0.351 nan 8.380 nan 0.000 0.430 231 Q N -1.572 118.280 119.800 0.087 0.000 2.119 231 Q HA -0.150 4.190 4.340 0.000 0.000 0.201 231 Q C 1.434 177.441 176.000 0.012 0.000 0.972 231 Q CA 1.293 57.114 55.803 0.030 0.000 0.847 231 Q CB -0.152 28.586 28.738 -0.001 0.000 0.903 231 Q HN 0.560 nan 8.270 nan 0.000 0.433 232 Y N -0.128 120.174 120.300 0.003 0.000 2.200 232 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 232 Y C 2.328 178.229 175.900 0.001 0.000 1.137 232 Y CA 0.972 59.075 58.100 0.005 0.000 1.163 232 Y CB -0.273 38.192 38.460 0.007 0.000 0.988 232 Y HN -0.100 nan 8.280 nan 0.000 0.518 233 V N -0.720 119.289 119.914 0.158 0.000 2.255 233 V HA -0.363 3.757 4.120 0.000 0.000 0.247 233 V C 2.208 178.329 176.094 0.045 0.000 1.051 233 V CA 2.436 64.783 62.300 0.078 0.000 1.018 233 V CB -1.319 30.532 31.823 0.046 0.000 0.641 233 V HN 0.426 nan 8.190 nan 0.000 0.445 234 T N -0.557 114.016 114.554 0.032 0.000 2.635 234 T HA -0.361 3.989 4.350 0.000 0.000 0.267 234 T C 1.925 176.626 174.700 0.002 0.000 1.040 234 T CA 2.174 64.280 62.100 0.010 0.000 1.156 234 T CB -0.381 68.487 68.868 0.000 0.000 0.863 234 T HN 0.553 nan 8.240 nan 0.000 0.430 235 Q N 0.019 119.811 119.800 -0.013 0.000 2.291 235 Q HA -0.061 4.279 4.340 0.000 0.000 0.206 235 Q C 2.132 178.135 176.000 0.004 0.000 0.976 235 Q CA 0.984 56.772 55.803 -0.025 0.000 0.875 235 Q CB -0.198 28.494 28.738 -0.076 0.000 0.927 235 Q HN 0.583 nan 8.270 nan 0.000 0.450 236 I N -0.179 120.407 120.570 0.027 0.000 2.585 236 I HA -0.144 4.027 4.170 0.000 0.000 0.254 236 I C 1.705 177.839 176.117 0.028 0.000 1.129 236 I CA 0.720 62.045 61.300 0.041 0.000 1.455 236 I CB -0.227 37.809 38.000 0.059 0.000 1.111 236 I HN 0.198 nan 8.210 nan 0.000 0.433 237 E N 0.822 121.033 120.200 0.018 0.000 2.268 237 E HA -0.217 4.133 4.350 0.000 0.000 0.195 237 E C 2.063 178.670 176.600 0.011 0.000 0.995 237 E CA 0.833 57.240 56.400 0.012 0.000 0.836 237 E CB 0.026 29.731 29.700 0.007 0.000 0.763 237 E HN 0.568 nan 8.360 nan 0.000 0.491 238 Q N 0.320 120.126 119.800 0.010 0.000 2.137 238 Q HA -0.118 4.222 4.340 0.000 0.000 0.198 238 Q C 1.910 177.916 176.000 0.011 0.000 0.960 238 Q CA 0.646 56.453 55.803 0.007 0.000 0.847 238 Q CB 0.161 28.899 28.738 0.001 0.000 0.915 238 Q HN 0.193 nan 8.270 nan 0.000 0.448 239 E N 1.319 121.529 120.200 0.017 0.000 2.171 239 E HA -0.208 4.142 4.350 0.000 0.000 0.197 239 E C 1.641 178.256 176.600 0.025 0.000 0.997 239 E CA 1.256 57.670 56.400 0.023 0.000 0.810 239 E CB -0.041 29.681 29.700 0.036 0.000 0.738 239 E HN 0.379 nan 8.360 nan 0.000 0.467 240 K N 0.669 121.083 120.400 0.024 0.000 2.005 240 K HA -0.049 4.271 4.320 0.000 0.000 0.206 240 K C 2.376 178.986 176.600 0.016 0.000 1.044 240 K CA 0.800 57.101 56.287 0.023 0.000 0.942 240 K CB -0.169 32.344 32.500 0.022 0.000 0.727 240 K HN 0.054 nan 8.250 nan 0.000 0.439 241 Q N 1.259 121.066 119.800 0.012 0.000 2.135 241 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 241 Q C 0.583 176.588 176.000 0.008 0.000 0.981 241 Q CA 1.212 57.020 55.803 0.009 0.000 0.856 241 Q CB -0.053 28.689 28.738 0.006 0.000 0.902 241 Q HN 0.337 nan 8.270 nan 0.000 0.425 242 E N 0.946 121.151 120.200 0.009 0.000 2.651 242 E HA -0.026 4.324 4.350 0.000 0.000 0.236 242 E C -0.016 176.589 176.600 0.009 0.000 1.422 242 E CA -0.018 56.386 56.400 0.007 0.000 1.534 242 E CB -0.063 29.641 29.700 0.007 0.000 1.381 242 E HN 0.192 nan 8.360 nan 0.000 0.435 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481