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 2ekq_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERKALVTGGS RGIGRAIAEA LVARGYRVAI ASRNPEEAAQ SLGAVPLPTD DATA SEQUENCE LEKDDPKGLV KRALEALGGL HVLVHAAAVN VRKPALELSY EEWRRVLYLH DATA SEQUENCE LDVAFLLAQA AAPHMAEAGW GRVLFIGSVT TFTAGGPVPI PAYTTAKTAL DATA SEQUENCE LGLTRALAKE WARLGIRVNL LCPGYVETEF TLPLRQNPEL YEPITARIPM DATA SEQUENCE GRWARPEEIA RVAAVLCGDE AEYLTGQAVA VDGGFLAY 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.448 176.600 -0.254 0.000 1.382 2 E CA 0.000 56.301 56.400 -0.164 0.000 0.976 2 E CB 0.000 29.569 29.700 -0.218 0.000 0.812 3 R N 2.323 122.526 120.500 -0.494 0.000 2.491 3 R HA 0.274 4.614 4.340 0.000 0.000 0.283 3 R C -0.510 175.661 176.300 -0.215 0.000 1.072 3 R CA 0.198 55.926 56.100 -0.620 0.000 1.048 3 R CB 0.317 29.790 30.300 -1.378 0.000 0.983 3 R HN -0.001 nan 8.270 nan 0.000 0.450 4 K N 1.287 121.790 120.400 0.172 0.000 2.240 4 K HA 0.534 4.854 4.320 0.000 0.000 0.271 4 K C -0.585 176.068 176.600 0.089 0.000 1.018 4 K CA -0.214 56.123 56.287 0.082 0.000 0.874 4 K CB 2.030 34.536 32.500 0.010 0.000 1.098 4 K HN 0.681 nan 8.250 nan 0.000 0.458 5 A N 2.636 125.523 122.820 0.111 0.000 2.401 5 A HA 0.745 5.065 4.320 0.000 0.000 0.310 5 A C -1.689 175.945 177.584 0.083 0.000 1.075 5 A CA -0.753 51.365 52.037 0.136 0.000 0.746 5 A CB 0.952 20.103 19.000 0.251 0.000 1.277 5 A HN 0.571 nan 8.150 nan 0.000 0.425 6 L N 2.564 123.825 121.223 0.063 0.000 2.333 6 L HA 0.749 5.089 4.340 0.000 0.000 0.280 6 L C -1.339 175.563 176.870 0.053 0.000 1.004 6 L CA -0.315 54.549 54.840 0.041 0.000 0.820 6 L CB 1.776 43.844 42.059 0.015 0.000 1.247 6 L HN 0.385 nan 8.230 nan 0.000 0.416 7 V N 3.852 123.796 119.914 0.050 0.000 2.407 7 V HA 0.484 4.604 4.120 0.000 0.000 0.291 7 V C 0.269 176.392 176.094 0.049 0.000 1.018 7 V CA -0.316 62.015 62.300 0.053 0.000 0.842 7 V CB 1.669 33.518 31.823 0.044 0.000 0.996 7 V HN 0.897 nan 8.190 nan 0.000 0.426 8 T N 0.804 115.403 114.554 0.075 0.000 2.910 8 T HA 0.542 4.892 4.350 0.000 0.000 0.293 8 T C 1.104 175.816 174.700 0.018 0.000 1.015 8 T CA 0.384 62.529 62.100 0.075 0.000 1.094 8 T CB 1.396 70.379 68.868 0.192 0.000 0.968 8 T HN 1.916 nan 8.240 nan 0.000 0.521 9 G N 1.081 109.878 108.800 -0.006 0.000 2.249 9 G HA2 -0.151 3.809 3.960 0.000 0.000 0.273 9 G HA3 -0.151 3.809 3.960 0.000 0.000 0.273 9 G C 0.791 175.675 174.900 -0.026 0.000 1.036 9 G CA 0.085 45.159 45.100 -0.043 0.000 0.824 9 G HN 1.472 nan 8.290 nan 0.000 0.504 10 G N -0.296 108.502 108.800 -0.003 0.000 3.088 10 G HA2 0.341 4.301 3.960 0.000 0.000 0.212 10 G HA3 0.341 4.301 3.960 0.000 0.000 0.212 10 G C 1.515 176.418 174.900 0.006 0.000 1.173 10 G CA 1.367 46.470 45.100 0.004 0.000 0.779 10 G HN 1.409 nan 8.290 nan 0.000 0.540 11 S N -0.881 114.821 115.700 0.003 0.000 2.517 11 S HA 0.368 4.838 4.470 0.000 0.000 0.214 11 S C 0.962 175.569 174.600 0.011 0.000 0.991 11 S CA -0.448 57.757 58.200 0.008 0.000 0.906 11 S CB 0.652 63.857 63.200 0.009 0.000 0.789 11 S HN 0.324 nan 8.310 nan 0.000 0.513 12 R N -0.711 119.794 120.500 0.008 0.000 2.831 12 R HA 0.617 4.957 4.340 0.000 0.000 0.266 12 R C 0.947 177.258 176.300 0.018 0.000 1.051 12 R CA -0.514 55.597 56.100 0.018 0.000 0.943 12 R CB 0.300 30.616 30.300 0.026 0.000 1.228 12 R HN 0.194 nan 8.270 nan 0.000 0.467 13 G N 1.197 110.020 108.800 0.039 0.000 2.660 13 G HA2 -0.370 3.590 3.960 0.000 0.000 0.338 13 G HA3 -0.370 3.590 3.960 0.000 0.000 0.338 13 G C 0.960 175.880 174.900 0.034 0.000 1.336 13 G CA 0.880 46.011 45.100 0.051 0.000 0.990 13 G HN 0.587 nan 8.290 nan 0.000 0.537 14 I N 1.558 122.144 120.570 0.027 0.000 2.226 14 I HA -0.109 4.061 4.170 0.000 0.000 0.245 14 I C 3.136 179.254 176.117 0.001 0.000 1.100 14 I CA 1.753 63.063 61.300 0.016 0.000 1.374 14 I CB -0.876 37.129 38.000 0.009 0.000 1.057 14 I HN 0.607 nan 8.210 nan 0.000 0.413 15 G N 0.761 109.552 108.800 -0.015 0.000 2.446 15 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 15 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 15 G C 1.780 176.680 174.900 0.001 0.000 1.168 15 G CA 0.943 46.035 45.100 -0.013 0.000 0.771 15 G HN 0.308 nan 8.290 nan 0.000 0.551 16 R N 0.539 121.042 120.500 0.005 0.000 2.075 16 R HA 0.074 4.414 4.340 0.000 0.000 0.232 16 R C 2.859 179.165 176.300 0.011 0.000 1.126 16 R CA 1.484 57.590 56.100 0.010 0.000 0.963 16 R CB -0.415 29.893 30.300 0.014 0.000 0.858 16 R HN 0.275 nan 8.270 nan 0.000 0.435 17 A N 1.063 123.890 122.820 0.013 0.000 1.902 17 A HA -0.141 4.179 4.320 0.000 0.000 0.217 17 A C 2.150 179.735 177.584 0.003 0.000 1.181 17 A CA 1.467 53.511 52.037 0.011 0.000 0.623 17 A CB -0.501 18.510 19.000 0.018 0.000 0.818 17 A HN 0.383 nan 8.150 nan 0.000 0.443 18 I N -0.406 120.166 120.570 0.003 0.000 2.252 18 I HA -0.260 3.910 4.170 0.000 0.000 0.245 18 I C 2.992 179.107 176.117 -0.004 0.000 1.102 18 I CA 0.969 62.268 61.300 -0.002 0.000 1.385 18 I CB -0.414 37.589 38.000 0.006 0.000 1.064 18 I HN 0.366 nan 8.210 nan 0.000 0.414 19 A N 0.570 123.394 122.820 0.006 0.000 1.883 19 A HA -0.296 4.024 4.320 0.000 0.000 0.217 19 A C 2.296 179.881 177.584 0.001 0.000 1.186 19 A CA 2.176 54.221 52.037 0.013 0.000 0.624 19 A CB -0.715 18.296 19.000 0.018 0.000 0.822 19 A HN 0.518 nan 8.150 nan 0.000 0.444 20 E N -0.223 119.976 120.200 -0.002 0.000 2.110 20 E HA -0.103 4.247 4.350 0.000 0.000 0.193 20 E C 2.048 178.632 176.600 -0.026 0.000 0.988 20 E CA 1.115 57.511 56.400 -0.007 0.000 0.804 20 E CB -0.280 29.419 29.700 -0.001 0.000 0.745 20 E HN 0.535 nan 8.360 nan 0.000 0.458 21 A N 0.836 123.634 122.820 -0.036 0.000 1.930 21 A HA -0.110 4.210 4.320 0.000 0.000 0.217 21 A C 2.173 179.681 177.584 -0.126 0.000 1.175 21 A CA 1.017 53.016 52.037 -0.064 0.000 0.627 21 A CB -0.521 18.446 19.000 -0.055 0.000 0.815 21 A HN 0.320 nan 8.150 nan 0.000 0.443 22 L N -0.654 120.488 121.223 -0.134 0.000 2.109 22 L HA -0.116 4.224 4.340 0.000 0.000 0.207 22 L C 2.477 179.247 176.870 -0.167 0.000 1.086 22 L CA 0.791 55.476 54.840 -0.258 0.000 0.760 22 L CB -0.575 41.419 42.059 -0.109 0.000 0.910 22 L HN 0.228 nan 8.230 nan 0.000 0.437 23 V N 0.402 120.287 119.914 -0.047 0.000 2.343 23 V HA -0.280 3.840 4.120 0.000 0.000 0.247 23 V C 2.782 178.864 176.094 -0.020 0.000 1.051 23 V CA 1.804 64.105 62.300 0.001 0.000 1.036 23 V CB -0.836 30.993 31.823 0.010 0.000 0.654 23 V HN 0.480 nan 8.190 nan 0.000 0.451 24 A N -0.119 122.672 122.820 -0.047 0.000 2.024 24 A HA -0.212 4.108 4.320 0.000 0.000 0.220 24 A C 2.263 179.812 177.584 -0.058 0.000 1.164 24 A CA 1.564 53.575 52.037 -0.043 0.000 0.643 24 A CB -0.479 18.495 19.000 -0.044 0.000 0.806 24 A HN 0.554 nan 8.150 nan 0.000 0.451 25 R N -1.516 118.908 120.500 -0.126 0.000 2.313 25 R HA 0.199 4.539 4.340 0.000 0.000 0.199 25 R C 1.214 177.520 176.300 0.010 0.000 0.958 25 R CA 0.524 56.539 56.100 -0.142 0.000 1.047 25 R CB -0.068 29.982 30.300 -0.416 0.000 0.955 25 R HN 0.680 nan 8.270 nan 0.000 0.481 26 G N -0.194 108.639 108.800 0.055 0.000 2.141 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.231 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.231 26 G C -0.284 174.767 174.900 0.252 0.000 0.984 26 G CA -0.412 44.764 45.100 0.126 0.000 0.660 26 G HN 0.151 nan 8.290 nan 0.000 0.525 27 Y N 0.195 120.490 120.300 -0.008 0.000 2.326 27 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 27 Y C 1.174 177.079 175.900 0.008 0.000 1.240 27 Y CA -1.437 56.664 58.100 0.001 0.000 1.365 27 Y CB 0.594 39.068 38.460 0.024 0.000 1.289 27 Y HN 0.221 nan 8.280 nan 0.000 0.548 28 R N 2.069 122.656 120.500 0.145 0.000 2.198 28 R HA 0.546 4.886 4.340 0.000 0.000 0.339 28 R C -1.733 174.625 176.300 0.097 0.000 1.020 28 R CA -0.245 55.905 56.100 0.084 0.000 0.864 28 R CB 0.061 30.383 30.300 0.037 0.000 1.105 28 R HN 0.488 nan 8.270 nan 0.000 0.463 29 V N 3.202 123.169 119.914 0.089 0.000 2.547 29 V HA 0.695 4.815 4.120 0.000 0.000 0.299 29 V C -0.134 175.988 176.094 0.046 0.000 1.040 29 V CA -0.882 61.467 62.300 0.081 0.000 0.913 29 V CB 1.667 33.541 31.823 0.085 0.000 0.992 29 V HN 0.891 nan 8.190 nan 0.000 0.449 30 A N 5.289 128.132 122.820 0.039 0.000 2.343 30 A HA 0.929 5.249 4.320 0.000 0.000 0.316 30 A C -0.714 176.885 177.584 0.025 0.000 1.104 30 A CA -0.581 51.469 52.037 0.022 0.000 0.768 30 A CB 1.059 20.064 19.000 0.008 0.000 1.213 30 A HN 1.004 nan 8.150 nan 0.000 0.456 31 I N -0.186 120.396 120.570 0.020 0.000 2.465 31 I HA 0.843 5.013 4.170 0.000 0.000 0.291 31 I C -0.045 176.081 176.117 0.016 0.000 1.014 31 I CA -0.866 60.447 61.300 0.020 0.000 1.093 31 I CB 2.148 40.159 38.000 0.019 0.000 1.267 31 I HN 0.578 nan 8.210 nan 0.000 0.431 32 A N 4.747 127.578 122.820 0.018 0.000 2.303 32 A HA 0.921 5.241 4.320 0.000 0.000 0.320 32 A C -0.109 177.484 177.584 0.015 0.000 1.192 32 A CA 0.026 52.073 52.037 0.017 0.000 0.821 32 A CB 0.842 19.855 19.000 0.021 0.000 1.188 32 A HN 1.148 nan 8.150 nan 0.000 0.492 33 S N 1.806 117.513 115.700 0.012 0.000 2.656 33 S HA 0.401 4.871 4.470 0.000 0.000 0.265 33 S C 0.414 175.020 174.600 0.010 0.000 1.132 33 S CA -0.704 57.501 58.200 0.008 0.000 0.819 33 S CB 0.518 63.721 63.200 0.005 0.000 1.119 33 S HN 0.630 nan 8.310 nan 0.000 0.476 34 R N 0.740 121.246 120.500 0.011 0.000 2.081 34 R HA 0.081 4.421 4.340 0.000 0.000 0.235 34 R C -0.100 176.207 176.300 0.012 0.000 1.131 34 R CA 1.784 57.892 56.100 0.013 0.000 0.960 34 R CB -0.448 29.861 30.300 0.014 0.000 0.856 34 R HN 0.714 nan 8.270 nan 0.000 0.436 35 N N -0.098 118.609 118.700 0.011 0.000 2.752 35 N HA 0.107 4.847 4.740 0.000 0.000 0.260 35 N C -2.347 173.168 175.510 0.010 0.000 1.562 35 N CA -0.774 52.283 53.050 0.010 0.000 0.788 35 N CB 1.856 40.349 38.487 0.011 0.000 1.192 35 N HN 0.031 nan 8.380 nan 0.000 0.503 36 P HA 0.053 nan 4.420 nan 0.000 0.249 36 P C 0.276 177.581 177.300 0.009 0.000 1.229 36 P CA 0.473 63.578 63.100 0.009 0.000 0.788 36 P CB 0.615 32.321 31.700 0.009 0.000 1.072 37 E N 1.233 121.438 120.200 0.008 0.000 2.049 37 E HA -0.215 4.135 4.350 0.000 0.000 0.198 37 E C 2.055 178.660 176.600 0.008 0.000 1.007 37 E CA 1.581 57.985 56.400 0.007 0.000 0.809 37 E CB -0.642 29.062 29.700 0.006 0.000 0.749 37 E HN 0.404 nan 8.360 nan 0.000 0.450 38 E N -0.150 120.054 120.200 0.008 0.000 2.047 38 E HA -0.134 4.216 4.350 0.000 0.000 0.191 38 E C 2.066 178.671 176.600 0.009 0.000 0.987 38 E CA 0.876 57.281 56.400 0.008 0.000 0.799 38 E CB -0.133 29.572 29.700 0.009 0.000 0.752 38 E HN 0.289 nan 8.360 nan 0.000 0.449 39 A N 1.228 124.054 122.820 0.010 0.000 1.902 39 A HA -0.155 4.165 4.320 0.000 0.000 0.217 39 A C 2.361 179.951 177.584 0.011 0.000 1.181 39 A CA 1.764 53.807 52.037 0.011 0.000 0.623 39 A CB -0.728 18.279 19.000 0.012 0.000 0.818 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 A N -0.653 122.174 122.820 0.010 0.000 1.908 40 A HA -0.256 4.064 4.320 0.000 0.000 0.218 40 A C 2.235 179.825 177.584 0.010 0.000 1.181 40 A CA 1.929 53.972 52.037 0.011 0.000 0.627 40 A CB -0.626 18.380 19.000 0.010 0.000 0.818 40 A HN 0.700 nan 8.150 nan 0.000 0.445 41 Q N -0.236 119.569 119.800 0.008 0.000 2.119 41 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 41 Q C 2.095 178.100 176.000 0.008 0.000 0.972 41 Q CA 1.875 57.683 55.803 0.007 0.000 0.847 41 Q CB -0.147 28.595 28.738 0.006 0.000 0.903 41 Q HN 0.598 nan 8.270 nan 0.000 0.433 42 S N 0.837 116.542 115.700 0.008 0.000 2.371 42 S HA -0.043 4.427 4.470 0.000 0.000 0.224 42 S C 1.878 176.483 174.600 0.009 0.000 1.029 42 S CA 0.943 59.148 58.200 0.008 0.000 0.978 42 S CB -0.129 63.076 63.200 0.009 0.000 0.833 42 S HN 0.372 nan 8.310 nan 0.000 0.466 43 L N 0.646 121.875 121.223 0.010 0.000 2.313 43 L HA 0.157 4.497 4.340 0.000 0.000 0.214 43 L C 1.469 178.346 176.870 0.012 0.000 1.119 43 L CA 0.527 55.373 54.840 0.011 0.000 0.809 43 L CB -0.721 41.345 42.059 0.012 0.000 0.933 43 L HN 0.535 nan 8.230 nan 0.000 0.449 44 G N 0.575 109.382 108.800 0.012 0.000 2.303 44 G HA2 -0.063 3.897 3.960 0.000 0.000 0.260 44 G HA3 -0.063 3.897 3.960 0.000 0.000 0.260 44 G C -0.071 174.839 174.900 0.017 0.000 1.106 44 G CA 0.071 45.178 45.100 0.013 0.000 0.900 44 G HN 0.544 nan 8.290 nan 0.000 0.495 45 A N -1.034 121.796 122.820 0.017 0.000 2.435 45 A HA 0.932 5.252 4.320 0.000 0.000 0.296 45 A C 0.035 177.627 177.584 0.015 0.000 1.147 45 A CA -0.374 51.675 52.037 0.021 0.000 0.775 45 A CB 1.800 20.815 19.000 0.024 0.000 1.340 45 A HN 1.305 nan 8.150 nan 0.000 0.427 46 V N 2.915 122.837 119.914 0.014 0.000 2.461 46 V HA 0.350 4.470 4.120 0.000 0.000 0.275 46 V C -2.045 174.054 176.094 0.007 0.000 1.047 46 V CA -1.062 61.242 62.300 0.007 0.000 0.955 46 V CB 1.014 32.838 31.823 0.003 0.000 0.988 46 V HN 0.759 nan 8.190 nan 0.000 0.471 47 P HA 0.347 nan 4.420 nan 0.000 0.286 47 P C -0.982 176.320 177.300 0.003 0.000 1.269 47 P CA -0.257 62.846 63.100 0.006 0.000 0.787 47 P CB 1.187 32.891 31.700 0.006 0.000 0.920 48 L N 5.380 126.605 121.223 0.004 0.000 2.457 48 L HA 0.338 4.678 4.340 0.000 0.000 0.252 48 L C -2.438 174.435 176.870 0.005 0.000 1.132 48 L CA -2.313 52.528 54.840 0.002 0.000 0.938 48 L CB 1.704 43.763 42.059 0.000 0.000 1.246 48 L HN 0.090 nan 8.230 nan 0.000 0.476 49 P HA 0.079 nan 4.420 nan 0.000 0.264 49 P C -0.202 177.104 177.300 0.009 0.000 1.193 49 P CA 0.605 63.709 63.100 0.008 0.000 0.763 49 P CB 0.959 32.663 31.700 0.007 0.000 0.810 50 T N 1.509 116.070 114.554 0.012 0.000 2.827 50 T HA 0.242 4.592 4.350 0.000 0.000 0.328 50 T C -2.192 172.520 174.700 0.020 0.000 1.598 50 T CA -0.644 61.466 62.100 0.016 0.000 1.043 50 T CB 0.963 69.840 68.868 0.015 0.000 1.447 50 T HN 0.210 nan 8.240 nan 0.000 0.491 51 D N 3.687 124.103 120.400 0.026 0.000 2.458 51 D HA 0.283 4.923 4.640 0.000 0.000 0.258 51 D C 1.381 177.711 176.300 0.050 0.000 1.134 51 D CA -0.440 53.580 54.000 0.033 0.000 0.915 51 D CB 0.487 41.306 40.800 0.031 0.000 1.028 51 D HN 0.554 nan 8.370 nan 0.000 0.508 52 L N 2.132 123.384 121.223 0.048 0.000 2.447 52 L HA -0.097 4.243 4.340 0.000 0.000 0.225 52 L C 1.756 178.701 176.870 0.125 0.000 1.148 52 L CA 0.899 55.777 54.840 0.063 0.000 0.808 52 L CB 0.078 42.164 42.059 0.045 0.000 0.928 52 L HN 0.384 nan 8.230 nan 0.000 0.448 53 E N 0.018 120.294 120.200 0.126 0.000 2.435 53 E HA -0.138 4.212 4.350 0.000 0.000 0.195 53 E C 1.576 178.286 176.600 0.183 0.000 1.029 53 E CA 0.620 57.141 56.400 0.201 0.000 0.865 53 E CB 0.309 30.076 29.700 0.111 0.000 0.833 53 E HN 0.619 nan 8.360 nan 0.000 0.510 54 K N -0.634 119.840 120.400 0.125 0.000 2.603 54 K HA 0.126 4.446 4.320 0.000 0.000 0.205 54 K C -0.009 176.633 176.600 0.069 0.000 1.500 54 K CA -0.286 56.038 56.287 0.061 0.000 1.059 54 K CB 0.394 32.908 32.500 0.023 0.000 1.416 54 K HN -0.189 nan 8.250 nan 0.000 0.562 55 D N 2.928 123.372 120.400 0.074 0.000 2.345 55 D HA 0.039 4.679 4.640 0.000 0.000 0.247 55 D C -0.724 175.620 176.300 0.073 0.000 1.108 55 D CA 0.088 54.122 54.000 0.057 0.000 0.894 55 D CB 1.170 41.993 40.800 0.039 0.000 1.203 55 D HN 0.116 nan 8.370 nan 0.000 0.430 56 D N 1.905 122.338 120.400 0.055 0.000 2.451 56 D HA 0.006 4.646 4.640 0.000 0.000 0.254 56 D C -1.510 174.810 176.300 0.033 0.000 1.204 56 D CA -1.146 52.887 54.000 0.055 0.000 0.896 56 D CB 0.972 41.794 40.800 0.037 0.000 1.136 56 D HN -0.003 nan 8.370 nan 0.000 0.499 57 P HA -0.197 nan 4.420 nan 0.000 0.216 57 P C 1.078 178.363 177.300 -0.026 0.000 1.150 57 P CA 1.575 64.663 63.100 -0.021 0.000 0.837 57 P CB -0.018 31.643 31.700 -0.066 0.000 0.786 58 K N -0.555 119.835 120.400 -0.018 0.000 2.148 58 K HA -0.026 4.294 4.320 0.000 0.000 0.204 58 K C 2.232 178.828 176.600 -0.006 0.000 1.050 58 K CA 1.706 57.982 56.287 -0.017 0.000 0.942 58 K CB -1.436 31.055 32.500 -0.016 0.000 0.724 58 K HN 0.013 nan 8.250 nan 0.000 0.446 59 G N 1.820 110.619 108.800 -0.001 0.000 2.432 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 59 G C 1.423 176.317 174.900 -0.009 0.000 1.135 59 G CA 0.776 45.875 45.100 -0.002 0.000 0.767 59 G HN 0.280 nan 8.290 nan 0.000 0.550 60 L N 0.750 121.967 121.223 -0.010 0.000 2.056 60 L HA 0.042 4.382 4.340 0.000 0.000 0.207 60 L C 2.898 179.753 176.870 -0.026 0.000 1.078 60 L CA 1.337 56.168 54.840 -0.014 0.000 0.749 60 L CB -0.482 41.570 42.059 -0.012 0.000 0.901 60 L HN 0.074 nan 8.230 nan 0.000 0.433 61 V N -0.036 119.862 119.914 -0.027 0.000 2.343 61 V HA -0.302 3.818 4.120 0.000 0.000 0.247 61 V C 2.637 178.690 176.094 -0.067 0.000 1.051 61 V CA 2.053 64.332 62.300 -0.036 0.000 1.036 61 V CB -0.752 31.068 31.823 -0.006 0.000 0.654 61 V HN 0.530 nan 8.190 nan 0.000 0.451 62 K N 0.184 120.559 120.400 -0.042 0.000 2.026 62 K HA -0.211 4.109 4.320 0.000 0.000 0.208 62 K C 2.396 178.951 176.600 -0.075 0.000 1.048 62 K CA 1.624 57.875 56.287 -0.060 0.000 0.929 62 K CB -0.128 32.358 32.500 -0.023 0.000 0.713 62 K HN 0.347 nan 8.250 nan 0.000 0.439 63 R N -0.082 120.387 120.500 -0.051 0.000 2.096 63 R HA -0.100 4.240 4.340 0.000 0.000 0.235 63 R C 2.394 178.660 176.300 -0.057 0.000 1.127 63 R CA 1.276 57.349 56.100 -0.045 0.000 0.968 63 R CB -0.324 29.959 30.300 -0.027 0.000 0.861 63 R HN 0.266 nan 8.270 nan 0.000 0.440 64 A N 1.196 123.977 122.820 -0.065 0.000 1.873 64 A HA -0.155 4.165 4.320 0.000 0.000 0.215 64 A C 2.083 179.602 177.584 -0.107 0.000 1.186 64 A CA 1.045 53.040 52.037 -0.069 0.000 0.616 64 A CB -0.530 18.434 19.000 -0.060 0.000 0.823 64 A HN 0.245 nan 8.150 nan 0.000 0.442 65 L N 0.345 121.467 121.223 -0.168 0.000 2.013 65 L HA -0.221 4.119 4.340 0.000 0.000 0.212 65 L C 2.227 179.000 176.870 -0.162 0.000 1.073 65 L CA 2.662 57.357 54.840 -0.241 0.000 0.753 65 L CB -0.655 41.161 42.059 -0.405 0.000 0.890 65 L HN 0.561 nan 8.230 nan 0.000 0.432 66 E N -0.561 119.567 120.200 -0.121 0.000 2.072 66 E HA -0.172 4.178 4.350 0.000 0.000 0.191 66 E C 2.148 178.710 176.600 -0.064 0.000 0.985 66 E CA 1.075 57.426 56.400 -0.083 0.000 0.801 66 E CB -0.361 29.302 29.700 -0.062 0.000 0.750 66 E HN 0.659 nan 8.360 nan 0.000 0.452 67 A N 0.935 123.720 122.820 -0.058 0.000 1.968 67 A HA -0.067 4.253 4.320 0.000 0.000 0.217 67 A C 2.074 179.634 177.584 -0.040 0.000 1.169 67 A CA 0.914 52.927 52.037 -0.041 0.000 0.638 67 A CB -0.259 18.723 19.000 -0.031 0.000 0.812 67 A HN 0.122 nan 8.150 nan 0.000 0.446 68 L N -1.885 119.305 121.223 -0.054 0.000 2.513 68 L HA 0.262 4.602 4.340 0.000 0.000 0.222 68 L C 1.564 178.399 176.870 -0.059 0.000 1.096 68 L CA 0.505 55.316 54.840 -0.048 0.000 0.857 68 L CB -0.108 41.921 42.059 -0.049 0.000 1.026 68 L HN 0.530 nan 8.230 nan 0.000 0.469 69 G N 0.470 109.223 108.800 -0.078 0.000 2.160 69 G HA2 -0.026 3.934 3.960 0.000 0.000 0.244 69 G HA3 -0.026 3.934 3.960 0.000 0.000 0.244 69 G C 0.393 175.229 174.900 -0.107 0.000 1.022 69 G CA 0.071 45.124 45.100 -0.078 0.000 0.741 69 G HN 0.787 nan 8.290 nan 0.000 0.508 70 G N -1.892 106.811 108.800 -0.162 0.000 2.359 70 G HA2 0.576 4.536 3.960 0.000 0.000 0.293 70 G HA3 0.576 4.536 3.960 0.000 0.000 0.293 70 G C -1.806 172.916 174.900 -0.297 0.000 1.300 70 G CA -0.014 44.939 45.100 -0.244 0.000 0.888 70 G HN 1.671 nan 8.290 nan 0.000 0.541 71 L N -0.045 120.926 121.223 -0.420 0.000 2.639 71 L HA 0.693 5.033 4.340 0.000 0.000 0.264 71 L C 0.119 176.782 176.870 -0.345 0.000 0.948 71 L CA -0.564 54.095 54.840 -0.302 0.000 0.912 71 L CB 1.537 43.479 42.059 -0.196 0.000 1.294 71 L HN 0.789 nan 8.230 nan 0.000 0.412 72 H N 3.286 122.383 119.070 0.045 0.000 2.927 72 H HA 0.457 5.013 4.556 0.000 0.000 0.255 72 H C -0.392 175.028 175.328 0.153 0.000 0.974 72 H CA 0.433 56.571 56.048 0.150 0.000 1.199 72 H CB 1.355 31.242 29.762 0.209 0.000 1.447 72 H HN 0.259 nan 8.280 nan 0.000 0.467 73 V N 2.337 122.383 119.914 0.220 0.000 2.656 73 V HA 0.285 4.405 4.120 0.000 0.000 0.307 73 V C -0.888 175.255 176.094 0.082 0.000 1.051 73 V CA -0.861 61.537 62.300 0.164 0.000 0.893 73 V CB 2.871 34.856 31.823 0.270 0.000 0.999 73 V HN 0.028 nan 8.190 nan 0.000 0.426 74 L N 5.689 126.929 121.223 0.028 0.000 2.406 74 L HA 0.809 5.149 4.340 0.000 0.000 0.272 74 L C -1.066 175.801 176.870 -0.005 0.000 0.980 74 L CA -0.117 54.727 54.840 0.007 0.000 0.831 74 L CB 1.957 44.000 42.059 -0.027 0.000 1.253 74 L HN 0.438 nan 8.230 nan 0.000 0.406 75 V N 4.437 124.377 119.914 0.043 0.000 2.443 75 V HA 0.311 4.431 4.120 0.000 0.000 0.293 75 V C -0.950 175.224 176.094 0.133 0.000 1.021 75 V CA -0.581 61.754 62.300 0.058 0.000 0.848 75 V CB 1.180 33.033 31.823 0.050 0.000 0.998 75 V HN 0.778 nan 8.190 nan 0.000 0.424 76 H N 4.524 123.630 119.070 0.059 0.000 2.821 76 H HA 0.612 5.168 4.556 0.000 0.000 0.262 76 H C 0.579 175.935 175.328 0.045 0.000 1.402 76 H CA -0.175 55.918 56.048 0.075 0.000 1.293 76 H CB 1.064 30.931 29.762 0.175 0.000 1.533 76 H HN 0.685 nan 8.280 nan 0.000 0.528 77 A N 3.808 126.568 122.820 -0.099 0.000 2.423 77 A HA 0.538 4.858 4.320 0.000 0.000 0.246 77 A C 1.141 178.569 177.584 -0.259 0.000 1.278 77 A CA 0.169 52.105 52.037 -0.167 0.000 0.903 77 A CB -0.338 18.620 19.000 -0.069 0.000 0.997 77 A HN 0.730 nan 8.150 nan 0.000 0.510 78 A N 0.253 122.852 122.820 -0.368 0.000 2.531 78 A HA 0.541 4.861 4.320 0.000 0.000 0.236 78 A C 0.492 177.828 177.584 -0.415 0.000 1.062 78 A CA 0.669 52.520 52.037 -0.311 0.000 0.760 78 A CB -0.050 18.823 19.000 -0.212 0.000 0.995 78 A HN 1.537 nan 8.150 nan 0.000 0.501 79 A N 1.488 124.083 122.820 -0.375 0.000 2.422 79 A HA 0.742 5.062 4.320 0.000 0.000 0.302 79 A C -0.715 176.675 177.584 -0.323 0.000 1.041 79 A CA -0.339 51.402 52.037 -0.493 0.000 0.708 79 A CB 1.612 20.033 19.000 -0.965 0.000 1.257 79 A HN 2.161 nan 8.150 nan 0.000 0.414 80 V N 2.023 121.892 119.914 -0.075 0.000 3.204 80 V HA 0.840 4.960 4.120 0.000 0.000 0.298 80 V C -1.888 174.510 176.094 0.507 0.000 1.328 80 V CA -0.579 61.841 62.300 0.200 0.000 1.035 80 V CB 2.542 34.401 31.823 0.061 0.000 1.095 80 V HN 1.144 nan 8.190 nan 0.000 0.442 81 N N 1.596 120.530 118.700 0.390 0.000 3.043 81 N HA 0.586 5.326 4.740 0.000 0.000 0.243 81 N C -2.053 173.543 175.510 0.144 0.000 1.347 81 N CA -0.155 53.066 53.050 0.285 0.000 0.896 81 N CB 2.377 40.961 38.487 0.160 0.000 1.501 81 N HN 0.469 nan 8.380 nan 0.000 0.504 82 V N 2.884 122.862 119.914 0.106 0.000 2.443 82 V HA 0.398 4.518 4.120 0.000 0.000 0.272 82 V C 0.030 176.158 176.094 0.056 0.000 1.002 82 V CA -0.564 61.783 62.300 0.078 0.000 0.840 82 V CB 0.984 32.866 31.823 0.098 0.000 1.042 82 V HN 0.497 nan 8.190 nan 0.000 0.446 83 R N 3.652 124.160 120.500 0.013 0.000 3.688 83 R HA 0.332 4.672 4.340 0.000 0.000 0.194 83 R C -0.286 176.030 176.300 0.026 0.000 1.677 83 R CA -0.044 56.056 56.100 -0.001 0.000 1.351 83 R CB 0.103 30.373 30.300 -0.050 0.000 1.338 83 R HN 0.537 nan 8.270 nan 0.000 0.731 84 K N 1.719 122.152 120.400 0.056 0.000 2.422 84 K HA 0.407 4.727 4.320 0.000 0.000 0.251 84 K C -2.499 174.148 176.600 0.079 0.000 0.933 84 K CA -2.128 54.196 56.287 0.062 0.000 0.798 84 K CB 2.510 35.051 32.500 0.068 0.000 1.238 84 K HN 0.059 nan 8.250 nan 0.000 0.428 85 P HA -0.030 nan 4.420 nan 0.000 0.272 85 P C 0.115 177.463 177.300 0.080 0.000 1.230 85 P CA 0.023 63.166 63.100 0.071 0.000 0.788 85 P CB 0.919 32.650 31.700 0.052 0.000 0.949 86 A N 2.561 125.430 122.820 0.082 0.000 1.917 86 A HA -0.177 4.143 4.320 0.000 0.000 0.219 86 A C 2.219 179.825 177.584 0.037 0.000 1.182 86 A CA 1.644 53.722 52.037 0.069 0.000 0.633 86 A CB -1.506 17.521 19.000 0.044 0.000 0.819 86 A HN 0.572 nan 8.150 nan 0.000 0.448 87 L N -1.285 119.955 121.223 0.029 0.000 2.465 87 L HA -0.080 4.260 4.340 0.000 0.000 0.224 87 L C 1.948 178.833 176.870 0.026 0.000 1.145 87 L CA 0.981 55.832 54.840 0.018 0.000 0.834 87 L CB -0.267 41.800 42.059 0.014 0.000 0.944 87 L HN 0.489 nan 8.230 nan 0.000 0.451 88 E N -0.760 119.464 120.200 0.040 0.000 2.490 88 E HA 0.093 4.443 4.350 0.000 0.000 0.209 88 E C 0.079 176.715 176.600 0.060 0.000 0.971 88 E CA -0.343 56.083 56.400 0.044 0.000 0.988 88 E CB 0.726 30.451 29.700 0.042 0.000 1.029 88 E HN 0.104 nan 8.360 nan 0.000 0.496 89 L N 2.119 123.389 121.223 0.078 0.000 2.380 89 L HA 0.125 4.465 4.340 0.000 0.000 0.273 89 L C 0.216 177.153 176.870 0.112 0.000 1.138 89 L CA -0.035 54.872 54.840 0.112 0.000 0.832 89 L CB 0.975 43.132 42.059 0.164 0.000 1.124 89 L HN -0.084 nan 8.230 nan 0.000 0.454 90 S N 3.493 119.268 115.700 0.125 0.000 2.652 90 S HA 0.150 4.620 4.470 0.000 0.000 0.270 90 S C 0.863 175.586 174.600 0.206 0.000 1.243 90 S CA -0.308 57.973 58.200 0.135 0.000 0.999 90 S CB 0.463 63.730 63.200 0.112 0.000 0.973 90 S HN 0.641 nan 8.310 nan 0.000 0.544 91 Y N 0.870 121.214 120.300 0.072 0.000 2.293 91 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 91 Y C 2.397 178.409 175.900 0.187 0.000 1.137 91 Y CA 2.037 60.200 58.100 0.106 0.000 1.202 91 Y CB -0.401 38.081 38.460 0.036 0.000 0.990 91 Y HN 0.982 nan 8.280 nan 0.000 0.537 92 E N 0.033 120.285 120.200 0.088 0.000 2.110 92 E HA -0.224 4.126 4.350 0.000 0.000 0.193 92 E C 1.836 178.445 176.600 0.014 0.000 0.988 92 E CA 1.602 58.002 56.400 0.001 0.000 0.804 92 E CB -0.083 29.646 29.700 0.048 0.000 0.745 92 E HN 0.669 nan 8.360 nan 0.000 0.458 93 E N 0.170 120.421 120.200 0.085 0.000 2.107 93 E HA -0.169 4.181 4.350 0.000 0.000 0.191 93 E C 1.789 178.470 176.600 0.136 0.000 0.982 93 E CA 0.811 57.274 56.400 0.104 0.000 0.809 93 E CB -0.401 29.373 29.700 0.123 0.000 0.756 93 E HN 0.505 nan 8.360 nan 0.000 0.459 94 W N 2.206 123.482 121.300 -0.040 0.000 2.333 94 W HA -0.202 4.458 4.660 0.000 0.000 0.316 94 W C 1.658 178.124 176.519 -0.089 0.000 1.215 94 W CA 1.171 58.492 57.345 -0.040 0.000 1.278 94 W CB -0.107 29.339 29.460 -0.024 0.000 1.154 94 W HN -0.040 nan 8.180 nan 0.000 0.486 95 R N 0.520 120.980 120.500 -0.068 0.000 2.120 95 R HA -0.160 4.180 4.340 0.000 0.000 0.234 95 R C 2.320 178.578 176.300 -0.070 0.000 1.123 95 R CA 1.529 57.526 56.100 -0.171 0.000 0.975 95 R CB -1.076 29.052 30.300 -0.286 0.000 0.866 95 R HN 0.366 nan 8.270 nan 0.000 0.446 96 R N 0.557 121.041 120.500 -0.027 0.000 2.073 96 R HA -0.093 4.247 4.340 0.000 0.000 0.234 96 R C 2.064 178.403 176.300 0.065 0.000 1.134 96 R CA 1.570 57.694 56.100 0.039 0.000 0.952 96 R CB -0.119 30.208 30.300 0.046 0.000 0.850 96 R HN 0.002 nan 8.270 nan 0.000 0.433 97 V N 1.306 121.236 119.914 0.028 0.000 2.307 97 V HA -0.231 3.889 4.120 0.000 0.000 0.245 97 V C 2.448 178.559 176.094 0.029 0.000 1.045 97 V CA 1.265 63.620 62.300 0.091 0.000 1.024 97 V CB -0.421 31.433 31.823 0.052 0.000 0.651 97 V HN 0.346 nan 8.190 nan 0.000 0.449 98 L N -1.000 120.097 121.223 -0.209 0.000 2.083 98 L HA -0.187 4.153 4.340 0.000 0.000 0.209 98 L C 2.406 179.227 176.870 -0.081 0.000 1.083 98 L CA 2.213 56.902 54.840 -0.251 0.000 0.752 98 L CB -1.238 40.534 42.059 -0.479 0.000 0.899 98 L HN 0.482 nan 8.230 nan 0.000 0.433 99 Y N 0.227 120.456 120.300 -0.118 0.000 2.089 99 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 99 Y C 2.574 178.451 175.900 -0.039 0.000 1.139 99 Y CA 1.486 59.548 58.100 -0.064 0.000 1.123 99 Y CB -0.347 38.081 38.460 -0.052 0.000 0.980 99 Y HN -0.008 nan 8.280 nan 0.000 0.493 100 L N -0.079 121.066 121.223 -0.130 0.000 2.017 100 L HA -0.265 4.075 4.340 0.000 0.000 0.208 100 L C 2.042 178.794 176.870 -0.196 0.000 1.073 100 L CA 2.553 57.257 54.840 -0.226 0.000 0.745 100 L CB -1.071 40.878 42.059 -0.184 0.000 0.894 100 L HN 0.411 nan 8.230 nan 0.000 0.432 101 H N -1.427 117.589 119.070 -0.090 0.000 2.363 101 H HA -0.106 4.450 4.556 -0.000 0.000 0.301 101 H C 1.710 176.960 175.328 -0.130 0.000 1.074 101 H CA 1.774 57.753 56.048 -0.115 0.000 1.354 101 H CB 0.320 29.955 29.762 -0.213 0.000 1.397 101 H HN 0.257 nan 8.280 nan 0.000 0.516 102 L N -0.268 120.911 121.223 -0.073 0.000 2.453 102 L HA 0.064 4.404 4.340 0.000 0.000 0.190 102 L C 1.389 178.168 176.870 -0.153 0.000 1.093 102 L CA 1.086 55.834 54.840 -0.153 0.000 0.834 102 L CB -0.173 41.785 42.059 -0.168 0.000 1.090 102 L HN 0.027 nan 8.230 nan 0.000 0.489 103 D N -0.284 120.020 120.400 -0.160 0.000 2.123 103 D HA -0.171 4.469 4.640 0.000 0.000 0.196 103 D C 2.235 178.427 176.300 -0.179 0.000 0.992 103 D CA 1.746 55.680 54.000 -0.110 0.000 0.833 103 D CB -0.193 40.578 40.800 -0.050 0.000 0.954 103 D HN 0.243 nan 8.370 nan 0.000 0.455 104 V N 1.411 121.061 119.914 -0.440 0.000 2.515 104 V HA -0.193 3.927 4.120 0.000 0.000 0.250 104 V C 2.512 178.374 176.094 -0.386 0.000 1.058 104 V CA 1.520 63.553 62.300 -0.444 0.000 1.064 104 V CB -0.658 30.856 31.823 -0.515 0.000 0.675 104 V HN 0.171 nan 8.190 nan 0.000 0.461 105 A N -0.143 122.488 122.820 -0.314 0.000 1.902 105 A HA -0.234 4.086 4.320 0.000 0.000 0.217 105 A C 2.096 179.670 177.584 -0.017 0.000 1.181 105 A CA 2.000 53.908 52.037 -0.215 0.000 0.623 105 A CB -0.670 18.127 19.000 -0.338 0.000 0.818 105 A HN 0.537 nan 8.150 nan 0.000 0.443 106 F N 0.709 120.565 119.950 -0.157 0.000 2.102 106 F HA -0.121 4.405 4.527 -0.000 0.000 0.298 106 F C 1.879 177.691 175.800 0.021 0.000 1.105 106 F CA 1.707 59.682 58.000 -0.043 0.000 1.239 106 F CB -0.443 38.511 39.000 -0.077 0.000 0.991 106 F HN 0.134 nan 8.300 nan 0.000 0.474 107 L N -0.167 120.915 121.223 -0.234 0.000 2.046 107 L HA -0.242 4.098 4.340 0.000 0.000 0.208 107 L C 2.575 179.307 176.870 -0.230 0.000 1.077 107 L CA 1.293 55.954 54.840 -0.297 0.000 0.747 107 L CB -0.848 41.153 42.059 -0.097 0.000 0.896 107 L HN 0.246 nan 8.230 nan 0.000 0.432 108 L N -0.501 120.621 121.223 -0.169 0.000 2.017 108 L HA -0.193 4.147 4.340 0.000 0.000 0.208 108 L C 2.892 179.726 176.870 -0.060 0.000 1.073 108 L CA 1.222 55.993 54.840 -0.116 0.000 0.745 108 L CB -0.708 41.261 42.059 -0.150 0.000 0.894 108 L HN 0.241 nan 8.230 nan 0.000 0.432 109 A N -0.575 122.260 122.820 0.026 0.000 1.902 109 A HA -0.285 4.035 4.320 0.000 0.000 0.217 109 A C 2.259 179.878 177.584 0.058 0.000 1.181 109 A CA 1.824 53.946 52.037 0.143 0.000 0.623 109 A CB -0.638 18.624 19.000 0.436 0.000 0.818 109 A HN 0.495 nan 8.150 nan 0.000 0.443 110 Q N -0.542 119.218 119.800 -0.068 0.000 2.096 110 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 110 Q C 2.113 177.995 176.000 -0.198 0.000 0.982 110 Q CA 1.780 57.492 55.803 -0.151 0.000 0.850 110 Q CB -0.319 28.126 28.738 -0.488 0.000 0.901 110 Q HN 0.613 nan 8.270 nan 0.000 0.422 111 A N 0.159 122.875 122.820 -0.172 0.000 1.968 111 A HA 0.060 4.380 4.320 0.000 0.000 0.217 111 A C 2.135 179.651 177.584 -0.114 0.000 1.169 111 A CA 1.280 53.239 52.037 -0.130 0.000 0.638 111 A CB -0.548 18.410 19.000 -0.070 0.000 0.812 111 A HN 0.523 nan 8.150 nan 0.000 0.446 112 A N -0.254 122.506 122.820 -0.099 0.000 1.975 112 A HA 0.357 4.677 4.320 0.000 0.000 0.215 112 A C 2.423 179.881 177.584 -0.210 0.000 1.170 112 A CA 1.433 53.446 52.037 -0.041 0.000 0.656 112 A CB -0.868 18.108 19.000 -0.041 0.000 0.821 112 A HN 0.934 nan 8.150 nan 0.000 0.449 113 A N 0.890 123.444 122.820 -0.443 0.000 1.903 113 A HA -0.137 4.183 4.320 0.000 0.000 0.219 113 A C 0.238 177.478 177.584 -0.574 0.000 1.191 113 A CA 2.175 53.765 52.037 -0.746 0.000 0.638 113 A CB -1.842 16.201 19.000 -1.595 0.000 0.823 113 A HN 0.439 nan 8.150 nan 0.000 0.451 114 P HA -0.161 nan 4.420 nan 0.000 0.216 114 P C 0.728 177.791 177.300 -0.395 0.000 1.150 114 P CA 1.729 64.545 63.100 -0.473 0.000 0.843 114 P CB -0.247 31.138 31.700 -0.525 0.000 0.787 115 H N -2.223 116.733 119.070 -0.190 0.000 2.395 115 H HA 0.041 4.597 4.556 0.000 0.000 0.299 115 H C 1.973 177.212 175.328 -0.148 0.000 1.070 115 H CA 1.054 57.007 56.048 -0.159 0.000 1.356 115 H CB -0.512 29.152 29.762 -0.163 0.000 1.401 115 H HN 0.091 nan 8.280 nan 0.000 0.524 116 M N 0.097 119.659 119.600 -0.064 0.000 2.156 116 M HA -0.049 4.431 4.480 0.000 0.000 0.264 116 M C 2.716 179.003 176.300 -0.022 0.000 1.067 116 M CA 1.166 56.451 55.300 -0.025 0.000 1.131 116 M CB -0.028 32.526 32.600 -0.078 0.000 1.368 116 M HN 0.366 nan 8.290 nan 0.000 0.416 117 A N 0.178 122.924 122.820 -0.123 0.000 1.940 117 A HA -0.224 4.096 4.320 0.000 0.000 0.219 117 A C 1.984 179.545 177.584 -0.038 0.000 1.176 117 A CA 2.006 53.983 52.037 -0.100 0.000 0.631 117 A CB -0.782 18.112 19.000 -0.176 0.000 0.814 117 A HN 0.554 nan 8.150 nan 0.000 0.446 118 E N -0.403 119.772 120.200 -0.042 0.000 2.077 118 E HA -0.129 4.221 4.350 0.000 0.000 0.193 118 E C 2.044 178.665 176.600 0.034 0.000 0.989 118 E CA 1.030 57.423 56.400 -0.010 0.000 0.800 118 E CB -0.214 29.480 29.700 -0.010 0.000 0.746 118 E HN 0.579 nan 8.360 nan 0.000 0.452 119 A N -0.273 122.591 122.820 0.073 0.000 2.119 119 A HA 0.129 4.449 4.320 0.000 0.000 0.216 119 A C 1.849 179.535 177.584 0.170 0.000 1.152 119 A CA 1.143 53.273 52.037 0.156 0.000 0.708 119 A CB -0.451 18.733 19.000 0.307 0.000 0.805 119 A HN 0.478 nan 8.150 nan 0.000 0.460 120 G N -3.522 105.359 108.800 0.134 0.000 2.148 120 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 120 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 120 G C -0.200 174.839 174.900 0.231 0.000 0.981 120 G CA 0.538 45.717 45.100 0.132 0.000 0.670 120 G HN 1.081 nan 8.290 nan 0.000 0.528 121 W N -0.574 120.746 121.300 0.034 0.000 3.439 121 W HA 0.539 5.199 4.660 0.000 0.000 0.323 121 W C -0.056 176.500 176.519 0.061 0.000 1.174 121 W CA 0.128 57.490 57.345 0.028 0.000 1.224 121 W CB 1.349 30.799 29.460 -0.017 0.000 1.348 121 W HN 0.778 nan 8.180 nan 0.000 0.498 122 G N 4.071 112.666 108.800 -0.342 0.000 2.698 122 G HA2 0.724 4.684 3.960 0.000 0.000 0.293 122 G HA3 0.724 4.684 3.960 0.000 0.000 0.293 122 G C -2.025 172.556 174.900 -0.531 0.000 1.437 122 G CA -1.075 43.873 45.100 -0.255 0.000 0.852 122 G HN 0.241 nan 8.290 nan 0.000 0.499 123 R N 0.418 120.737 120.500 -0.303 0.000 2.514 123 R HA 0.535 4.875 4.340 0.000 0.000 0.296 123 R C -1.368 174.852 176.300 -0.133 0.000 1.012 123 R CA -0.651 55.298 56.100 -0.252 0.000 0.897 123 R CB 1.917 32.093 30.300 -0.206 0.000 1.184 123 R HN 0.373 nan 8.270 nan 0.000 0.440 124 V N 4.477 124.289 119.914 -0.170 0.000 2.384 124 V HA 0.425 4.545 4.120 0.000 0.000 0.287 124 V C -0.608 175.276 176.094 -0.350 0.000 1.020 124 V CA -0.860 61.282 62.300 -0.265 0.000 0.850 124 V CB 1.871 33.510 31.823 -0.307 0.000 0.987 124 V HN 0.478 nan 8.190 nan 0.000 0.436 125 L N 6.417 127.453 121.223 -0.312 0.000 2.342 125 L HA 0.682 5.022 4.340 0.000 0.000 0.276 125 L C -0.963 175.809 176.870 -0.164 0.000 0.997 125 L CA 0.098 54.812 54.840 -0.209 0.000 0.838 125 L CB 0.911 42.932 42.059 -0.063 0.000 1.224 125 L HN 0.387 nan 8.230 nan 0.000 0.416 126 F N 4.917 124.888 119.950 0.036 0.000 2.378 126 F HA 0.526 5.053 4.527 0.000 0.000 0.325 126 F C 0.342 176.140 175.800 -0.003 0.000 1.097 126 F CA -0.784 57.237 58.000 0.035 0.000 1.079 126 F CB 1.029 40.042 39.000 0.022 0.000 1.240 126 F HN 0.153 nan 8.300 nan 0.000 0.519 127 I N 1.779 122.460 120.570 0.184 0.000 2.339 127 I HA 0.362 4.532 4.170 0.000 0.000 0.290 127 I C 0.609 176.719 176.117 -0.010 0.000 0.994 127 I CA -0.254 61.078 61.300 0.053 0.000 1.191 127 I CB 0.517 38.517 38.000 -0.002 0.000 1.343 127 I HN 0.649 nan 8.210 nan 0.000 0.458 128 G N 4.160 112.944 108.800 -0.026 0.000 2.882 128 G HA2 0.621 4.581 3.960 0.000 0.000 0.164 128 G HA3 0.621 4.581 3.960 0.000 0.000 0.164 128 G C -0.382 174.450 174.900 -0.112 0.000 1.429 128 G CA -0.124 44.913 45.100 -0.105 0.000 1.059 128 G HN 0.618 nan 8.290 nan 0.000 0.581 129 S N -3.203 112.431 115.700 -0.110 0.000 2.656 129 S HA 0.168 4.638 4.470 0.000 0.000 0.265 129 S C 0.784 175.353 174.600 -0.051 0.000 1.110 129 S CA 0.386 58.533 58.200 -0.088 0.000 0.821 129 S CB 0.750 63.919 63.200 -0.052 0.000 1.099 129 S HN 1.487 nan 8.310 nan 0.000 0.471 130 V N 0.740 120.592 119.914 -0.103 0.000 3.141 130 V HA 0.117 4.237 4.120 0.000 0.000 0.265 130 V C 1.919 178.075 176.094 0.104 0.000 1.126 130 V CA 2.121 64.448 62.300 0.044 0.000 1.141 130 V CB -1.756 29.985 31.823 -0.138 0.000 0.743 130 V HN 1.086 nan 8.190 nan 0.000 0.492 131 T N -3.926 110.630 114.554 0.004 0.000 3.194 131 T HA -0.000 4.349 4.350 0.000 0.000 0.251 131 T C 1.417 176.046 174.700 -0.120 0.000 1.132 131 T CA 1.035 63.141 62.100 0.010 0.000 1.028 131 T CB -0.497 68.409 68.868 0.065 0.000 0.976 131 T HN 0.481 nan 8.240 nan 0.000 0.535 132 T N 1.037 115.440 114.554 -0.252 0.000 3.067 132 T HA 0.229 4.579 4.350 0.000 0.000 0.261 132 T C 0.427 174.671 174.700 -0.760 0.000 1.110 132 T CA 0.581 62.339 62.100 -0.570 0.000 1.113 132 T CB -0.238 68.140 68.868 -0.817 0.000 0.917 132 T HN 0.538 nan 8.240 nan 0.000 0.499 133 F N 0.939 120.895 119.950 0.011 0.000 2.767 133 F HA 0.305 4.832 4.527 0.000 0.000 0.323 133 F C 1.199 177.033 175.800 0.056 0.000 1.091 133 F CA -0.537 57.482 58.000 0.032 0.000 1.192 133 F CB 0.417 39.442 39.000 0.042 0.000 1.056 133 F HN 0.044 nan 8.300 nan 0.000 0.571 134 T N -3.321 111.350 114.554 0.194 0.000 2.778 134 T HA 0.712 5.062 4.350 0.000 0.000 0.293 134 T C 0.329 175.103 174.700 0.124 0.000 1.144 134 T CA -0.240 61.966 62.100 0.176 0.000 1.010 134 T CB 1.605 70.625 68.868 0.253 0.000 1.325 134 T HN -0.141 nan 8.240 nan 0.000 0.515 135 A N -0.869 122.027 122.820 0.127 0.000 2.379 135 A HA 0.662 4.982 4.320 0.000 0.000 0.236 135 A C 1.718 179.376 177.584 0.125 0.000 1.272 135 A CA 0.460 52.562 52.037 0.109 0.000 0.886 135 A CB -1.304 17.753 19.000 0.094 0.000 0.962 135 A HN 2.338 nan 8.150 nan 0.000 0.504 136 G N -1.910 106.984 108.800 0.156 0.000 2.159 136 G HA2 0.089 4.049 3.960 0.000 0.000 0.256 136 G HA3 0.089 4.049 3.960 0.000 0.000 0.256 136 G C 1.620 176.619 174.900 0.166 0.000 0.977 136 G CA 0.650 45.846 45.100 0.161 0.000 0.652 136 G HN 2.147 nan 8.290 nan 0.000 0.531 137 G N 0.655 109.557 108.800 0.170 0.000 2.622 137 G HA2 -0.217 3.743 3.960 0.000 0.000 0.307 137 G HA3 -0.217 3.743 3.960 0.000 0.000 0.307 137 G C -0.170 174.788 174.900 0.098 0.000 1.226 137 G CA 1.426 46.613 45.100 0.144 0.000 0.997 137 G HN 1.198 nan 8.290 nan 0.000 0.551 138 P HA 0.172 nan 4.420 nan 0.000 0.237 138 P C 0.567 177.898 177.300 0.052 0.000 1.178 138 P CA 0.977 64.112 63.100 0.058 0.000 0.766 138 P CB -0.092 31.636 31.700 0.046 0.000 0.876 139 V N 3.980 123.929 119.914 0.059 0.000 2.498 139 V HA 0.203 4.323 4.120 0.000 0.000 0.279 139 V C -1.912 174.210 176.094 0.047 0.000 1.048 139 V CA -1.680 60.646 62.300 0.044 0.000 0.967 139 V CB 0.919 32.765 31.823 0.038 0.000 0.988 139 V HN 0.071 nan 8.190 nan 0.000 0.473 140 P HA 0.338 nan 4.420 nan 0.000 0.251 140 P C -0.362 176.969 177.300 0.052 0.000 1.718 140 P CA 0.096 63.225 63.100 0.049 0.000 1.119 140 P CB 0.005 31.731 31.700 0.043 0.000 1.762 141 I N 1.467 122.080 120.570 0.071 0.000 2.948 141 I HA 0.332 4.502 4.170 0.000 0.000 0.308 141 I C -1.896 174.304 176.117 0.138 0.000 1.478 141 I CA -2.643 58.711 61.300 0.090 0.000 0.843 141 I CB 1.722 39.752 38.000 0.049 0.000 2.100 141 I HN -0.052 nan 8.210 nan 0.000 0.625 142 P HA -0.174 nan 4.420 nan 0.000 0.216 142 P C 1.606 179.039 177.300 0.222 0.000 1.153 142 P CA 2.014 65.234 63.100 0.200 0.000 0.848 142 P CB 0.514 32.352 31.700 0.230 0.000 0.787 143 A N -0.709 122.234 122.820 0.204 0.000 1.873 143 A HA -0.203 4.117 4.320 0.000 0.000 0.215 143 A C 2.412 179.908 177.584 -0.147 0.000 1.186 143 A CA 1.354 53.352 52.037 -0.065 0.000 0.616 143 A CB -1.920 17.069 19.000 -0.018 0.000 0.823 143 A HN 0.126 nan 8.150 nan 0.000 0.442 144 Y N 1.219 121.429 120.300 -0.149 0.000 2.145 144 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 144 Y C 2.721 178.490 175.900 -0.218 0.000 1.145 144 Y CA 2.335 60.297 58.100 -0.230 0.000 1.148 144 Y CB -0.639 37.736 38.460 -0.140 0.000 0.981 144 Y HN 0.317 nan 8.280 nan 0.000 0.507 145 T N -0.605 113.962 114.554 0.022 0.000 2.684 145 T HA -0.205 4.145 4.350 0.000 0.000 0.267 145 T C 1.765 176.381 174.700 -0.140 0.000 1.036 145 T CA 2.177 64.250 62.100 -0.045 0.000 1.148 145 T CB -0.657 68.241 68.868 0.051 0.000 0.863 145 T HN 0.411 nan 8.240 nan 0.000 0.436 146 T N 1.960 116.450 114.554 -0.107 0.000 2.684 146 T HA -0.061 4.289 4.350 0.000 0.000 0.267 146 T C 2.380 176.942 174.700 -0.230 0.000 1.036 146 T CA 1.264 63.295 62.100 -0.116 0.000 1.148 146 T CB -0.595 68.239 68.868 -0.056 0.000 0.863 146 T HN 0.439 nan 8.240 nan 0.000 0.436 147 A N 1.780 124.395 122.820 -0.341 0.000 1.877 147 A HA -0.114 4.206 4.320 0.000 0.000 0.216 147 A C 2.273 179.627 177.584 -0.384 0.000 1.186 147 A CA 1.278 53.096 52.037 -0.365 0.000 0.620 147 A CB -0.304 18.453 19.000 -0.405 0.000 0.822 147 A HN 0.203 nan 8.150 nan 0.000 0.443 148 K N -0.334 119.766 120.400 -0.501 0.000 2.211 148 K HA -0.038 4.282 4.320 0.000 0.000 0.203 148 K C 1.878 178.266 176.600 -0.353 0.000 1.050 148 K CA 1.601 57.606 56.287 -0.470 0.000 0.945 148 K CB -0.829 31.317 32.500 -0.591 0.000 0.732 148 K HN 0.533 nan 8.250 nan 0.000 0.451 149 T N 0.866 115.236 114.554 -0.306 0.000 2.937 149 T HA 0.033 4.383 4.350 0.000 0.000 0.260 149 T C 1.944 176.510 174.700 -0.224 0.000 1.051 149 T CA 0.983 62.919 62.100 -0.274 0.000 1.141 149 T CB -0.048 68.700 68.868 -0.200 0.000 0.879 149 T HN 0.243 nan 8.240 nan 0.000 0.459 150 A N 1.639 124.335 122.820 -0.207 0.000 1.940 150 A HA -0.005 4.315 4.320 0.000 0.000 0.219 150 A C 2.225 179.687 177.584 -0.204 0.000 1.176 150 A CA 1.166 53.095 52.037 -0.180 0.000 0.631 150 A CB -0.944 17.949 19.000 -0.178 0.000 0.814 150 A HN 0.475 nan 8.150 nan 0.000 0.446 151 L N -1.031 120.044 121.223 -0.246 0.000 2.187 151 L HA -0.189 4.151 4.340 0.000 0.000 0.213 151 L C 2.489 179.254 176.870 -0.174 0.000 1.100 151 L CA 0.946 55.622 54.840 -0.273 0.000 0.765 151 L CB -0.482 41.410 42.059 -0.279 0.000 0.904 151 L HN 0.475 nan 8.230 nan 0.000 0.437 152 L N 0.029 121.156 121.223 -0.161 0.000 2.093 152 L HA -0.042 4.298 4.340 0.000 0.000 0.208 152 L C 2.313 179.137 176.870 -0.077 0.000 1.085 152 L CA 2.043 56.821 54.840 -0.105 0.000 0.755 152 L CB -1.035 40.932 42.059 -0.153 0.000 0.904 152 L HN 0.098 nan 8.230 nan 0.000 0.435 153 G N -0.514 108.224 108.800 -0.102 0.000 2.402 153 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 153 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 153 G C 1.554 176.400 174.900 -0.090 0.000 1.162 153 G CA 0.852 45.900 45.100 -0.087 0.000 0.777 153 G HN 0.398 nan 8.290 nan 0.000 0.539 154 L N 1.024 122.177 121.223 -0.118 0.000 2.083 154 L HA 0.015 4.355 4.340 0.000 0.000 0.209 154 L C 2.873 179.733 176.870 -0.016 0.000 1.083 154 L CA 2.399 57.173 54.840 -0.110 0.000 0.752 154 L CB -0.915 41.015 42.059 -0.216 0.000 0.899 154 L HN 0.173 nan 8.230 nan 0.000 0.433 155 T N -0.430 114.149 114.554 0.042 0.000 2.708 155 T HA -0.195 4.155 4.350 0.000 0.000 0.266 155 T C 1.999 176.710 174.700 0.019 0.000 1.037 155 T CA 1.802 63.989 62.100 0.145 0.000 1.146 155 T CB -0.167 68.794 68.868 0.156 0.000 0.865 155 T HN 0.362 nan 8.240 nan 0.000 0.435 156 R N 0.915 121.402 120.500 -0.020 0.000 2.073 156 R HA 0.050 4.390 4.340 0.000 0.000 0.234 156 R C 2.846 179.092 176.300 -0.089 0.000 1.134 156 R CA 1.278 57.349 56.100 -0.048 0.000 0.952 156 R CB -0.515 29.760 30.300 -0.042 0.000 0.850 156 R HN 0.353 nan 8.270 nan 0.000 0.433 157 A N 1.300 124.057 122.820 -0.104 0.000 1.883 157 A HA -0.141 4.179 4.320 0.000 0.000 0.217 157 A C 2.180 179.606 177.584 -0.264 0.000 1.186 157 A CA 1.289 53.236 52.037 -0.150 0.000 0.624 157 A CB -0.604 18.316 19.000 -0.134 0.000 0.822 157 A HN 0.178 nan 8.150 nan 0.000 0.444 158 L N -1.035 119.992 121.223 -0.327 0.000 2.109 158 L HA -0.121 4.219 4.340 0.000 0.000 0.207 158 L C 3.077 179.635 176.870 -0.520 0.000 1.086 158 L CA 0.878 55.297 54.840 -0.702 0.000 0.760 158 L CB -0.671 40.984 42.059 -0.673 0.000 0.910 158 L HN 0.447 nan 8.230 nan 0.000 0.437 159 A N 0.477 123.160 122.820 -0.229 0.000 1.902 159 A HA -0.256 4.064 4.320 0.000 0.000 0.217 159 A C 2.434 179.946 177.584 -0.120 0.000 1.181 159 A CA 1.999 53.962 52.037 -0.123 0.000 0.623 159 A CB -0.432 18.518 19.000 -0.082 0.000 0.818 159 A HN 0.329 nan 8.150 nan 0.000 0.443 160 K N -0.352 119.963 120.400 -0.142 0.000 2.026 160 K HA -0.196 4.124 4.320 0.000 0.000 0.208 160 K C 2.077 178.617 176.600 -0.101 0.000 1.048 160 K CA 1.704 57.927 56.287 -0.106 0.000 0.929 160 K CB -0.194 32.247 32.500 -0.098 0.000 0.713 160 K HN 0.608 nan 8.250 nan 0.000 0.439 161 E N -0.827 119.252 120.200 -0.202 0.000 2.106 161 E HA -0.158 4.192 4.350 0.000 0.000 0.192 161 E C 0.866 177.511 176.600 0.074 0.000 0.984 161 E CA 0.984 57.286 56.400 -0.162 0.000 0.806 161 E CB 0.113 29.575 29.700 -0.398 0.000 0.750 161 E HN 0.448 nan 8.360 nan 0.000 0.458 162 W N -0.555 120.730 121.300 -0.025 0.000 3.220 162 W HA 0.440 5.100 4.660 -0.000 0.000 0.328 162 W C 1.677 178.163 176.519 -0.055 0.000 1.205 162 W CA -0.111 57.210 57.345 -0.039 0.000 1.773 162 W CB -0.588 28.843 29.460 -0.049 0.000 1.086 162 W HN 0.121 nan 8.180 nan 0.000 0.622 163 A N 1.333 124.225 122.820 0.120 0.000 1.892 163 A HA -0.222 4.098 4.320 0.000 0.000 0.218 163 A C 2.138 179.745 177.584 0.038 0.000 1.188 163 A CA 1.472 53.532 52.037 0.037 0.000 0.631 163 A CB -0.437 18.554 19.000 -0.015 0.000 0.822 163 A HN 0.025 nan 8.150 nan 0.000 0.447 164 R N -0.396 120.137 120.500 0.054 0.000 2.280 164 R HA 0.082 4.422 4.340 0.000 0.000 0.207 164 R C 1.510 177.836 176.300 0.044 0.000 1.043 164 R CA 0.571 56.698 56.100 0.045 0.000 1.006 164 R CB -0.632 29.696 30.300 0.046 0.000 0.885 164 R HN 0.615 nan 8.270 nan 0.000 0.467 165 L N -0.668 120.586 121.223 0.051 0.000 2.558 165 L HA 0.158 4.498 4.340 0.000 0.000 0.225 165 L C 1.125 177.998 176.870 0.005 0.000 1.128 165 L CA 0.599 55.450 54.840 0.017 0.000 0.868 165 L CB -0.045 42.003 42.059 -0.018 0.000 1.006 165 L HN 0.324 nan 8.230 nan 0.000 0.454 166 G N 0.802 109.604 108.800 0.002 0.000 2.141 166 G HA2 -0.239 3.720 3.960 0.000 0.000 0.231 166 G HA3 -0.239 3.720 3.960 0.000 0.000 0.231 166 G C 0.124 174.939 174.900 -0.142 0.000 0.984 166 G CA -0.359 44.721 45.100 -0.034 0.000 0.660 166 G HN 0.253 nan 8.290 nan 0.000 0.525 167 I N 1.245 121.763 120.570 -0.086 0.000 2.385 167 I HA 0.544 4.714 4.170 0.000 0.000 0.294 167 I C 0.296 176.359 176.117 -0.090 0.000 0.988 167 I CA -0.965 60.269 61.300 -0.111 0.000 1.265 167 I CB 1.187 39.194 38.000 0.012 0.000 1.388 167 I HN -0.105 nan 8.210 nan 0.000 0.480 168 R N 5.342 125.736 120.500 -0.176 0.000 2.514 168 R HA 0.680 5.020 4.340 0.000 0.000 0.301 168 R C -1.173 175.062 176.300 -0.109 0.000 0.962 168 R CA -0.908 55.108 56.100 -0.140 0.000 0.882 168 R CB 2.038 32.225 30.300 -0.189 0.000 1.143 168 R HN 0.321 nan 8.270 nan 0.000 0.452 169 V N 3.848 123.716 119.914 -0.078 0.000 2.483 169 V HA 0.475 4.595 4.120 0.000 0.000 0.297 169 V C -0.295 175.757 176.094 -0.070 0.000 1.027 169 V CA -0.857 61.385 62.300 -0.096 0.000 0.855 169 V CB 1.820 33.611 31.823 -0.053 0.000 0.995 169 V HN 0.686 nan 8.190 nan 0.000 0.424 170 N N 2.921 121.571 118.700 -0.083 0.000 2.571 170 N HA 0.634 5.374 4.740 0.000 0.000 0.273 170 N C -1.680 173.853 175.510 0.038 0.000 1.340 170 N CA -0.631 52.412 53.050 -0.011 0.000 0.789 170 N CB 2.983 41.461 38.487 -0.016 0.000 1.514 170 N HN 0.518 nan 8.380 nan 0.000 0.499 171 L N 1.714 122.984 121.223 0.079 0.000 2.342 171 L HA 0.458 4.798 4.340 0.000 0.000 0.276 171 L C -1.342 175.576 176.870 0.080 0.000 0.997 171 L CA -0.686 54.221 54.840 0.111 0.000 0.838 171 L CB 0.968 43.091 42.059 0.106 0.000 1.224 171 L HN 0.438 nan 8.230 nan 0.000 0.416 172 L N 5.985 127.246 121.223 0.065 0.000 2.281 172 L HA 0.427 4.767 4.340 0.000 0.000 0.285 172 L C -0.786 176.111 176.870 0.045 0.000 1.074 172 L CA 0.277 55.147 54.840 0.049 0.000 0.817 172 L CB 0.576 42.654 42.059 0.032 0.000 1.168 172 L HN 0.757 nan 8.230 nan 0.000 0.434 173 C N 7.406 126.742 119.300 0.061 0.000 2.250 173 C HA 0.465 4.925 4.460 0.000 0.000 0.319 173 C C -2.152 172.847 174.990 0.015 0.000 1.124 173 C CA -1.308 57.742 59.018 0.053 0.000 1.527 173 C CB 0.053 27.891 27.740 0.163 0.000 2.001 173 C HN 0.683 nan 8.230 nan 0.000 0.435 174 P HA 0.302 nan 4.420 nan 0.000 0.274 174 P C 0.544 177.742 177.300 -0.169 0.000 1.231 174 P CA 0.413 63.473 63.100 -0.067 0.000 0.790 174 P CB 0.800 32.469 31.700 -0.051 0.000 0.951 175 G N 0.382 109.052 108.800 -0.216 0.000 3.086 175 G HA2 0.158 4.118 3.960 0.000 0.000 0.159 175 G HA3 0.158 4.118 3.960 0.000 0.000 0.159 175 G C -0.937 173.544 174.900 -0.697 0.000 1.654 175 G CA -0.151 44.690 45.100 -0.432 0.000 1.078 175 G HN 0.394 nan 8.290 nan 0.000 0.558 176 Y N 0.007 119.935 120.300 -0.620 0.000 2.425 176 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 176 Y C 0.157 175.729 175.900 -0.547 0.000 0.976 176 Y CA -0.332 57.181 58.100 -0.979 0.000 1.190 176 Y CB 1.413 38.651 38.460 -2.037 0.000 1.136 176 Y HN 0.032 nan 8.280 nan 0.000 0.517 177 V N 3.299 123.194 119.914 -0.032 0.000 2.513 177 V HA 0.238 4.358 4.120 0.000 0.000 0.299 177 V C -0.092 176.304 176.094 0.503 0.000 1.035 177 V CA -1.450 60.995 62.300 0.242 0.000 0.889 177 V CB 1.775 33.672 31.823 0.124 0.000 0.988 177 V HN 0.627 nan 8.190 nan 0.000 0.440 178 E N 3.522 123.995 120.200 0.454 0.000 2.081 178 E HA 0.334 4.684 4.350 0.000 0.000 0.270 178 E C 0.061 176.788 176.600 0.212 0.000 1.180 178 E CA 0.035 56.627 56.400 0.320 0.000 0.926 178 E CB 0.551 30.365 29.700 0.189 0.000 1.035 178 E HN 0.899 nan 8.360 nan 0.000 0.418 179 T N -0.805 113.879 114.554 0.217 0.000 2.841 179 T HA 0.195 4.545 4.350 0.000 0.000 0.296 179 T C 0.696 175.489 174.700 0.155 0.000 1.166 179 T CA -0.931 61.275 62.100 0.176 0.000 1.007 179 T CB 1.640 70.637 68.868 0.216 0.000 1.253 179 T HN 0.277 nan 8.240 nan 0.000 0.511 180 E N -0.285 119.998 120.200 0.137 0.000 2.285 180 E HA 0.061 4.411 4.350 0.000 0.000 0.194 180 E C 1.350 178.039 176.600 0.149 0.000 0.997 180 E CA 0.508 56.972 56.400 0.108 0.000 0.845 180 E CB -0.325 29.427 29.700 0.087 0.000 0.782 180 E HN 0.599 nan 8.360 nan 0.000 0.491 181 F N 0.983 120.962 119.950 0.048 0.000 2.161 181 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 181 F C 2.019 177.850 175.800 0.051 0.000 1.089 181 F CA 1.985 60.010 58.000 0.041 0.000 1.282 181 F CB -0.512 38.513 39.000 0.041 0.000 1.010 181 F HN 0.122 nan 8.300 nan 0.000 0.485 182 T N -1.854 112.724 114.554 0.040 0.000 3.122 182 T HA 0.054 4.404 4.350 0.000 0.000 0.250 182 T C 1.776 176.504 174.700 0.046 0.000 1.067 182 T CA 0.448 62.559 62.100 0.020 0.000 0.966 182 T CB -0.523 68.552 68.868 0.345 0.000 1.002 182 T HN 0.236 nan 8.240 nan 0.000 0.542 183 L N 2.626 123.851 121.223 0.003 0.000 2.013 183 L HA 0.055 4.395 4.340 0.000 0.000 0.212 183 L C -0.944 175.895 176.870 -0.051 0.000 1.073 183 L CA 2.033 56.855 54.840 -0.030 0.000 0.753 183 L CB -1.291 40.753 42.059 -0.024 0.000 0.890 183 L HN 0.134 nan 8.230 nan 0.000 0.432 184 P HA -0.172 nan 4.420 nan 0.000 0.219 184 P C 2.001 179.286 177.300 -0.025 0.000 1.146 184 P CA 1.461 64.527 63.100 -0.056 0.000 0.808 184 P CB -0.112 31.540 31.700 -0.079 0.000 0.779 185 L N -1.203 120.033 121.223 0.022 0.000 2.109 185 L HA -0.058 4.282 4.340 0.000 0.000 0.207 185 L C 2.523 179.469 176.870 0.127 0.000 1.086 185 L CA 1.338 56.249 54.840 0.119 0.000 0.760 185 L CB -0.679 41.551 42.059 0.285 0.000 0.910 185 L HN -0.060 nan 8.230 nan 0.000 0.437 186 R N -0.061 120.446 120.500 0.012 0.000 2.193 186 R HA -0.062 4.278 4.340 0.000 0.000 0.213 186 R C 2.026 178.191 176.300 -0.225 0.000 1.055 186 R CA 0.574 56.587 56.100 -0.144 0.000 0.995 186 R CB -0.088 29.971 30.300 -0.402 0.000 0.893 186 R HN 0.495 nan 8.270 nan 0.000 0.459 187 Q N 0.353 120.073 119.800 -0.133 0.000 2.435 187 Q HA -0.012 4.328 4.340 0.000 0.000 0.207 187 Q C 0.070 176.020 176.000 -0.083 0.000 0.956 187 Q CA 0.368 56.097 55.803 -0.123 0.000 0.917 187 Q CB 0.128 28.812 28.738 -0.090 0.000 0.997 187 Q HN 0.071 nan 8.270 nan 0.000 0.497 188 N N 0.612 119.288 118.700 -0.040 0.000 2.479 188 N HA 0.112 4.852 4.740 0.000 0.000 0.261 188 N C -2.107 173.417 175.510 0.022 0.000 0.979 188 N CA -2.264 50.779 53.050 -0.011 0.000 0.930 188 N CB 1.499 39.988 38.487 0.004 0.000 1.172 188 N HN -0.214 nan 8.380 nan 0.000 0.499 189 P HA -0.171 nan 4.420 nan 0.000 0.217 189 P C 0.284 177.624 177.300 0.067 0.000 1.148 189 P CA 1.380 64.507 63.100 0.044 0.000 0.834 189 P CB 0.469 32.176 31.700 0.012 0.000 0.783 190 E N -1.105 119.121 120.200 0.044 0.000 2.478 190 E HA 0.009 4.359 4.350 0.000 0.000 0.198 190 E C 1.880 178.509 176.600 0.049 0.000 1.046 190 E CA 0.301 56.726 56.400 0.041 0.000 0.870 190 E CB -0.214 29.503 29.700 0.028 0.000 0.818 190 E HN 0.337 nan 8.360 nan 0.000 0.527 191 L N -1.333 119.930 121.223 0.067 0.000 2.435 191 L HA 0.041 4.381 4.340 0.000 0.000 0.195 191 L C 2.120 179.042 176.870 0.086 0.000 1.072 191 L CA 0.201 55.082 54.840 0.068 0.000 0.833 191 L CB -0.438 41.666 42.059 0.075 0.000 1.081 191 L HN 0.077 nan 8.230 nan 0.000 0.485 192 Y N 1.692 121.998 120.300 0.011 0.000 2.128 192 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 192 Y C 2.682 178.599 175.900 0.028 0.000 1.154 192 Y CA 1.759 59.876 58.100 0.028 0.000 1.149 192 Y CB 0.134 38.547 38.460 -0.078 0.000 0.976 192 Y HN 0.123 nan 8.280 nan 0.000 0.505 193 E N -0.110 120.202 120.200 0.187 0.000 2.017 193 E HA -0.174 4.176 4.350 0.000 0.000 0.193 193 E C -0.114 176.488 176.600 0.003 0.000 0.997 193 E CA 1.768 58.230 56.400 0.103 0.000 0.804 193 E CB -2.043 27.716 29.700 0.098 0.000 0.757 193 E HN 0.422 nan 8.360 nan 0.000 0.448 194 P HA -0.083 nan 4.420 nan 0.000 0.216 194 P C 1.660 178.933 177.300 -0.045 0.000 1.150 194 P CA 1.008 64.104 63.100 -0.008 0.000 0.837 194 P CB -0.033 31.677 31.700 0.016 0.000 0.786 195 I N -1.229 119.276 120.570 -0.108 0.000 2.133 195 I HA -0.207 3.963 4.170 0.000 0.000 0.238 195 I C 1.988 177.965 176.117 -0.233 0.000 1.074 195 I CA 1.645 62.811 61.300 -0.224 0.000 1.342 195 I CB -1.125 36.528 38.000 -0.577 0.000 1.053 195 I HN -0.046 nan 8.210 nan 0.000 0.404 196 T N 0.971 115.358 114.554 -0.278 0.000 2.803 196 T HA -0.150 4.200 4.350 0.000 0.000 0.269 196 T C 1.902 176.520 174.700 -0.136 0.000 1.052 196 T CA 1.286 63.266 62.100 -0.201 0.000 1.136 196 T CB -0.305 68.398 68.868 -0.275 0.000 0.864 196 T HN 0.473 nan 8.240 nan 0.000 0.467 197 A N 1.416 124.155 122.820 -0.135 0.000 2.121 197 A HA -0.036 4.284 4.320 0.000 0.000 0.218 197 A C 2.207 179.554 177.584 -0.395 0.000 1.154 197 A CA 0.959 52.900 52.037 -0.160 0.000 0.679 197 A CB -0.322 18.626 19.000 -0.087 0.000 0.795 197 A HN 0.431 nan 8.150 nan 0.000 0.458 198 R N -0.805 119.442 120.500 -0.423 0.000 2.334 198 R HA 0.325 4.665 4.340 0.000 0.000 0.216 198 R C -0.513 175.468 176.300 -0.530 0.000 0.905 198 R CA -0.025 55.564 56.100 -0.852 0.000 1.064 198 R CB 0.181 30.178 30.300 -0.505 0.000 1.046 198 R HN 0.420 nan 8.270 nan 0.000 0.508 199 I N 2.083 122.529 120.570 -0.207 0.000 2.291 199 I HA 0.161 4.332 4.170 0.000 0.000 0.290 199 I C -1.716 174.365 176.117 -0.060 0.000 1.050 199 I CA -2.281 59.004 61.300 -0.024 0.000 1.245 199 I CB 1.568 39.577 38.000 0.015 0.000 1.405 199 I HN -0.232 nan 8.210 nan 0.000 0.478 200 P HA -0.160 nan 4.420 nan 0.000 0.216 200 P C 1.637 178.962 177.300 0.042 0.000 1.150 200 P CA 1.534 64.659 63.100 0.041 0.000 0.843 200 P CB 0.158 31.914 31.700 0.093 0.000 0.787 201 M N -2.409 117.219 119.600 0.047 0.000 2.632 201 M HA 0.055 4.535 4.480 0.000 0.000 0.256 201 M C 1.164 177.498 176.300 0.057 0.000 1.080 201 M CA 1.172 56.503 55.300 0.052 0.000 1.084 201 M CB -0.809 31.825 32.600 0.057 0.000 1.439 201 M HN 0.063 nan 8.290 nan 0.000 0.509 202 G N 2.620 111.450 108.800 0.049 0.000 2.179 202 G HA2 -0.295 3.666 3.960 0.000 0.000 0.257 202 G HA3 -0.295 3.666 3.960 0.000 0.000 0.257 202 G C 0.055 175.019 174.900 0.106 0.000 1.010 202 G CA 0.810 45.945 45.100 0.059 0.000 0.736 202 G HN 0.612 nan 8.290 nan 0.000 0.513 203 R N -2.756 117.827 120.500 0.139 0.000 2.692 203 R HA 0.569 4.909 4.340 0.000 0.000 0.269 203 R C -0.898 175.585 176.300 0.304 0.000 1.030 203 R CA -1.344 54.893 56.100 0.229 0.000 0.882 203 R CB 0.628 31.029 30.300 0.169 0.000 1.250 203 R HN 0.079 nan 8.270 nan 0.000 0.465 204 W N 0.887 122.219 121.300 0.053 0.000 2.183 204 W HA 0.629 5.289 4.660 -0.000 0.000 0.348 204 W C 0.439 176.999 176.519 0.068 0.000 1.257 204 W CA 0.027 57.413 57.345 0.068 0.000 1.324 204 W CB 0.944 30.466 29.460 0.103 0.000 1.144 204 W HN 0.791 nan 8.180 nan 0.000 0.622 205 A N 2.084 125.046 122.820 0.237 0.000 2.279 205 A HA 0.713 5.033 4.320 0.000 0.000 0.303 205 A C -0.092 177.594 177.584 0.169 0.000 1.108 205 A CA -0.714 51.414 52.037 0.151 0.000 0.830 205 A CB 0.506 19.549 19.000 0.072 0.000 1.106 205 A HN 0.658 nan 8.150 nan 0.000 0.493 206 R N 1.014 121.585 120.500 0.118 0.000 2.486 206 R HA 0.303 4.643 4.340 0.000 0.000 0.286 206 R C -1.936 174.413 176.300 0.082 0.000 0.999 206 R CA -1.678 54.483 56.100 0.102 0.000 0.993 206 R CB 0.806 31.152 30.300 0.076 0.000 1.084 206 R HN 0.431 nan 8.270 nan 0.000 0.487 207 P HA -0.264 nan 4.420 nan 0.000 0.216 207 P C 0.981 178.306 177.300 0.041 0.000 1.153 207 P CA 1.156 64.292 63.100 0.060 0.000 0.858 207 P CB 0.234 31.969 31.700 0.059 0.000 0.789 208 E N 0.426 120.649 120.200 0.038 0.000 2.160 208 E HA -0.234 4.116 4.350 0.000 0.000 0.195 208 E C 1.663 178.278 176.600 0.024 0.000 0.991 208 E CA 1.376 57.791 56.400 0.026 0.000 0.810 208 E CB -0.284 29.430 29.700 0.024 0.000 0.742 208 E HN 0.365 nan 8.360 nan 0.000 0.466 209 E N -0.095 120.125 120.200 0.033 0.000 2.204 209 E HA -0.137 4.213 4.350 0.000 0.000 0.194 209 E C 2.063 178.677 176.600 0.024 0.000 0.989 209 E CA 0.636 57.054 56.400 0.030 0.000 0.824 209 E CB 0.073 29.797 29.700 0.040 0.000 0.756 209 E HN 0.290 nan 8.360 nan 0.000 0.477 210 I N 0.822 121.406 120.570 0.024 0.000 2.406 210 I HA -0.096 4.074 4.170 0.000 0.000 0.249 210 I C 2.441 178.566 176.117 0.013 0.000 1.122 210 I CA 0.737 62.048 61.300 0.017 0.000 1.431 210 I CB -1.267 36.743 38.000 0.017 0.000 1.087 210 I HN -0.014 nan 8.210 nan 0.000 0.424 211 A N 1.143 123.970 122.820 0.012 0.000 2.019 211 A HA -0.193 4.127 4.320 0.000 0.000 0.219 211 A C 2.418 180.000 177.584 -0.004 0.000 1.164 211 A CA 1.150 53.189 52.037 0.003 0.000 0.644 211 A CB -0.550 18.450 19.000 0.001 0.000 0.805 211 A HN 0.338 nan 8.150 nan 0.000 0.449 212 R N -0.685 119.815 120.500 0.001 0.000 2.091 212 R HA -0.111 4.229 4.340 0.000 0.000 0.238 212 R C 1.925 178.225 176.300 0.001 0.000 1.136 212 R CA 1.626 57.725 56.100 -0.002 0.000 0.959 212 R CB -0.550 29.753 30.300 0.006 0.000 0.856 212 R HN 0.419 nan 8.270 nan 0.000 0.437 213 V N 0.728 120.646 119.914 0.007 0.000 2.488 213 V HA -0.119 4.001 4.120 0.000 0.000 0.246 213 V C 2.422 178.523 176.094 0.011 0.000 1.046 213 V CA 1.620 63.927 62.300 0.011 0.000 1.053 213 V CB -0.572 31.260 31.823 0.015 0.000 0.679 213 V HN 0.367 nan 8.190 nan 0.000 0.458 214 A N 0.505 123.330 122.820 0.007 0.000 1.908 214 A HA -0.174 4.146 4.320 0.000 0.000 0.218 214 A C 2.449 180.035 177.584 0.004 0.000 1.181 214 A CA 2.220 54.262 52.037 0.007 0.000 0.627 214 A CB -0.820 18.183 19.000 0.005 0.000 0.818 214 A HN 0.566 nan 8.150 nan 0.000 0.445 215 A N -0.613 122.198 122.820 -0.015 0.000 1.908 215 A HA -0.038 4.282 4.320 0.000 0.000 0.218 215 A C 2.234 179.816 177.584 -0.004 0.000 1.181 215 A CA 1.874 53.885 52.037 -0.044 0.000 0.627 215 A CB -0.974 17.980 19.000 -0.077 0.000 0.818 215 A HN 0.425 nan 8.150 nan 0.000 0.445 216 V N 0.057 119.978 119.914 0.012 0.000 2.343 216 V HA -0.237 3.883 4.120 0.000 0.000 0.247 216 V C 2.379 178.505 176.094 0.053 0.000 1.051 216 V CA 1.902 64.224 62.300 0.036 0.000 1.036 216 V CB -0.681 31.160 31.823 0.029 0.000 0.654 216 V HN 0.581 nan 8.190 nan 0.000 0.451 217 L N -1.098 120.147 121.223 0.037 0.000 2.551 217 L HA -0.073 4.267 4.340 0.000 0.000 0.228 217 L C 1.575 178.466 176.870 0.035 0.000 1.153 217 L CA 0.443 55.298 54.840 0.026 0.000 0.851 217 L CB -0.354 41.712 42.059 0.011 0.000 0.959 217 L HN 0.391 nan 8.230 nan 0.000 0.451 218 C N -0.206 119.146 119.300 0.088 0.000 2.881 218 C HA 0.482 4.942 4.460 0.000 0.000 0.290 218 C C 1.266 176.485 174.990 0.382 0.000 1.362 218 C CA -0.585 58.542 59.018 0.181 0.000 1.757 218 C CB -0.844 27.014 27.740 0.195 0.000 2.265 218 C HN 0.508 nan 8.230 nan 0.000 0.600 219 G N -0.332 108.650 108.800 0.303 0.000 3.176 219 G HA2 0.355 4.315 3.960 0.000 0.000 0.272 219 G HA3 0.355 4.315 3.960 0.000 0.000 0.272 219 G C -0.168 174.974 174.900 0.403 0.000 1.349 219 G CA -0.047 45.317 45.100 0.439 0.000 0.953 219 G HN 0.066 nan 8.290 nan 0.000 0.559 220 D N -0.316 120.312 120.400 0.380 0.000 2.310 220 D HA -0.049 4.591 4.640 0.000 0.000 0.212 220 D C 2.031 178.444 176.300 0.188 0.000 0.965 220 D CA 0.772 54.960 54.000 0.313 0.000 0.879 220 D CB 0.242 41.179 40.800 0.227 0.000 0.921 220 D HN 0.499 nan 8.370 nan 0.000 0.510 221 E N 0.658 120.947 120.200 0.147 0.000 2.204 221 E HA -0.073 4.277 4.350 0.000 0.000 0.195 221 E C 1.517 178.173 176.600 0.093 0.000 0.990 221 E CA 1.005 57.466 56.400 0.102 0.000 0.821 221 E CB -0.078 29.669 29.700 0.079 0.000 0.750 221 E HN 0.179 nan 8.360 nan 0.000 0.477 222 A N 0.657 123.530 122.820 0.089 0.000 2.462 222 A HA 0.095 4.415 4.320 0.000 0.000 0.261 222 A C 1.557 179.165 177.584 0.040 0.000 1.323 222 A CA 0.035 52.102 52.037 0.050 0.000 0.913 222 A CB -0.159 18.848 19.000 0.011 0.000 1.028 222 A HN 0.059 nan 8.150 nan 0.000 0.511 223 E N -0.326 119.929 120.200 0.091 0.000 2.130 223 E HA -0.234 4.116 4.350 0.000 0.000 0.196 223 E C 0.783 177.463 176.600 0.133 0.000 0.998 223 E CA 1.738 58.199 56.400 0.102 0.000 0.806 223 E CB -0.354 29.436 29.700 0.150 0.000 0.738 223 E HN 0.635 nan 8.360 nan 0.000 0.459 224 Y N -0.392 119.912 120.300 0.007 0.000 2.636 224 Y HA 0.377 4.927 4.550 0.000 0.000 0.260 224 Y C -0.485 175.415 175.900 -0.001 0.000 1.177 224 Y CA -0.412 57.690 58.100 0.003 0.000 1.209 224 Y CB 0.536 39.002 38.460 0.011 0.000 1.166 224 Y HN -0.010 nan 8.280 nan 0.000 0.531 225 L N 1.261 122.484 121.223 -0.001 0.000 2.294 225 L HA 0.557 4.897 4.340 0.000 0.000 0.283 225 L C -0.744 176.081 176.870 -0.074 0.000 1.015 225 L CA -0.089 54.733 54.840 -0.030 0.000 0.831 225 L CB 1.175 43.245 42.059 0.018 0.000 1.217 225 L HN 0.056 nan 8.230 nan 0.000 0.420 226 T N 2.024 116.516 114.554 -0.104 0.000 2.885 226 T HA 0.533 4.883 4.350 0.000 0.000 0.322 226 T C 0.301 174.956 174.700 -0.075 0.000 1.387 226 T CA 0.359 62.404 62.100 -0.093 0.000 1.041 226 T CB 1.521 70.319 68.868 -0.117 0.000 1.287 226 T HN 0.881 nan 8.240 nan 0.000 0.491 227 G N 2.512 111.281 108.800 -0.051 0.000 2.147 227 G HA2 -0.152 3.808 3.960 0.000 0.000 0.244 227 G HA3 -0.152 3.808 3.960 0.000 0.000 0.244 227 G C -0.137 174.759 174.900 -0.007 0.000 1.005 227 G CA 0.295 45.375 45.100 -0.033 0.000 0.713 227 G HN 0.715 nan 8.290 nan 0.000 0.515 228 Q N -0.791 119.012 119.800 0.005 0.000 2.399 228 Q HA 0.791 5.131 4.340 0.000 0.000 0.276 228 Q C 0.009 176.046 176.000 0.062 0.000 1.098 228 Q CA -0.043 55.779 55.803 0.032 0.000 0.827 228 Q CB 2.140 30.891 28.738 0.021 0.000 1.386 228 Q HN 0.877 nan 8.270 nan 0.000 0.443 229 A N 0.840 123.722 122.820 0.103 0.000 2.317 229 A HA 0.697 5.017 4.320 0.000 0.000 0.327 229 A C -0.796 176.862 177.584 0.123 0.000 1.178 229 A CA -0.527 51.600 52.037 0.151 0.000 0.817 229 A CB 0.988 20.167 19.000 0.299 0.000 1.189 229 A HN 0.346 nan 8.150 nan 0.000 0.489 230 V N 1.999 121.974 119.914 0.101 0.000 2.409 230 V HA 0.588 4.708 4.120 0.000 0.000 0.290 230 V C 0.372 176.508 176.094 0.070 0.000 1.017 230 V CA -0.411 61.926 62.300 0.063 0.000 0.841 230 V CB 1.218 33.066 31.823 0.041 0.000 1.003 230 V HN 1.163 nan 8.190 nan 0.000 0.426 231 A N 4.725 127.575 122.820 0.050 0.000 2.289 231 A HA 0.738 5.058 4.320 0.000 0.000 0.298 231 A C -0.350 177.248 177.584 0.023 0.000 1.208 231 A CA -0.363 51.703 52.037 0.050 0.000 0.845 231 A CB 0.929 19.939 19.000 0.017 0.000 1.125 231 A HN 0.739 nan 8.150 nan 0.000 0.517 232 V N 4.215 124.140 119.914 0.019 0.000 2.250 232 V HA 0.256 4.376 4.120 0.000 0.000 0.268 232 V C -0.486 175.605 176.094 -0.004 0.000 1.043 232 V CA -0.163 62.144 62.300 0.010 0.000 0.814 232 V CB 0.602 32.431 31.823 0.010 0.000 1.072 232 V HN 0.994 nan 8.190 nan 0.000 0.451 233 D N 1.853 122.260 120.400 0.011 0.000 2.620 233 D HA 0.202 4.842 4.640 0.000 0.000 0.260 233 D C 1.322 177.654 176.300 0.053 0.000 1.367 233 D CA 0.215 54.220 54.000 0.008 0.000 0.805 233 D CB 0.562 41.389 40.800 0.045 0.000 1.096 233 D HN 0.592 nan 8.370 nan 0.000 0.488 234 G N 0.167 108.994 108.800 0.046 0.000 2.180 234 G HA2 -0.121 3.839 3.960 0.000 0.000 0.263 234 G HA3 -0.121 3.839 3.960 0.000 0.000 0.263 234 G C 1.239 176.186 174.900 0.078 0.000 0.989 234 G CA 0.706 45.840 45.100 0.057 0.000 0.692 234 G HN 1.508 nan 8.290 nan 0.000 0.526 235 G N -1.806 107.048 108.800 0.089 0.000 2.176 235 G HA2 -0.164 3.796 3.960 0.000 0.000 0.232 235 G HA3 -0.164 3.796 3.960 0.000 0.000 0.232 235 G C 0.998 175.973 174.900 0.126 0.000 0.986 235 G CA 0.987 46.141 45.100 0.090 0.000 0.643 235 G HN 1.449 nan 8.290 nan 0.000 0.522 236 F N 1.145 121.102 119.950 0.012 0.000 2.043 236 F HA -0.072 4.455 4.527 -0.000 0.000 0.297 236 F C 2.512 178.353 175.800 0.068 0.000 1.118 236 F CA 2.588 60.603 58.000 0.025 0.000 1.202 236 F CB -0.321 38.705 39.000 0.043 0.000 0.965 236 F HN 0.197 nan 8.300 nan 0.000 0.482 237 L N -0.376 120.931 121.223 0.140 0.000 2.191 237 L HA -0.165 4.175 4.340 0.000 0.000 0.212 237 L C 2.584 179.415 176.870 -0.064 0.000 1.103 237 L CA 0.957 55.799 54.840 0.004 0.000 0.769 237 L CB -0.958 41.123 42.059 0.038 0.000 0.908 237 L HN 0.308 nan 8.230 nan 0.000 0.438 238 A N -1.226 121.579 122.820 -0.024 0.000 2.021 238 A HA -0.113 4.207 4.320 0.000 0.000 0.216 238 A C 1.130 178.707 177.584 -0.012 0.000 1.163 238 A CA -0.012 52.010 52.037 -0.025 0.000 0.676 238 A CB -0.408 18.588 19.000 -0.006 0.000 0.818 238 A HN 0.293 nan 8.150 nan 0.000 0.453 239 Y N 0.000 120.213 120.300 -0.145 0.000 2.660 239 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 239 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 239 Y CB 0.000 38.331 38.460 -0.214 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758