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 3g56_1_B DATA FIRST_RESID 6 DATA SEQUENCE LKSDDEVLEA ATVVLKRCGP IEFTLSGVAK EVGLSRAALI QRFTNRDTLL DATA SEQUENCE VRMMERGVEQ VRHYLNAIPI GAGPQGLWEF LQVLVRSMNT XXXFSVNYLI DATA SEQUENCE SWYELQVPEL RTLAIQRNRA VVEGIRKRLP PGAPAAAELL LHSVIAGATM DATA SEQUENCE QWAVDPDGEL ADHVLAQIAA ILCLMFPEHD DF 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.892 176.870 0.036 0.000 1.165 6 L CA 0.000 54.855 54.840 0.026 0.000 0.813 6 L CB 0.000 42.073 42.059 0.024 0.000 0.961 7 K N 0.828 121.253 120.400 0.040 0.000 2.485 7 K HA 0.356 4.713 4.320 0.061 0.000 0.200 7 K C 1.093 177.730 176.600 0.062 0.000 1.352 7 K CA 0.930 57.244 56.287 0.045 0.000 0.953 7 K CB 1.105 33.624 32.500 0.030 0.000 1.387 7 K HN 1.037 nan 8.250 nan 0.000 0.512 8 S N 1.302 117.036 115.700 0.058 0.000 2.617 8 S HA 0.082 4.588 4.470 0.061 0.000 0.269 8 S C 0.444 175.106 174.600 0.103 0.000 1.292 8 S CA -0.377 57.861 58.200 0.065 0.000 1.010 8 S CB 1.190 64.418 63.200 0.046 0.000 0.944 8 S HN 0.016 nan 8.310 nan 0.000 0.536 9 D N 1.424 121.900 120.400 0.126 0.000 2.123 9 D HA -0.102 4.574 4.640 0.061 0.000 0.196 9 D C 1.397 177.777 176.300 0.134 0.000 0.992 9 D CA 1.515 55.641 54.000 0.211 0.000 0.833 9 D CB -0.390 40.553 40.800 0.237 0.000 0.954 9 D HN 0.662 nan 8.370 nan 0.000 0.455 10 D N 0.656 121.105 120.400 0.082 0.000 2.133 10 D HA -0.183 4.494 4.640 0.061 0.000 0.192 10 D C 1.953 178.274 176.300 0.036 0.000 1.001 10 D CA 1.003 55.032 54.000 0.048 0.000 0.844 10 D CB -0.267 40.554 40.800 0.035 0.000 0.944 10 D HN 0.349 nan 8.370 nan 0.000 0.447 11 E N 0.118 120.342 120.200 0.041 0.000 2.058 11 E HA -0.150 4.236 4.350 0.061 0.000 0.194 11 E C 2.317 178.930 176.600 0.022 0.000 0.997 11 E CA 0.857 57.276 56.400 0.030 0.000 0.801 11 E CB 0.036 29.756 29.700 0.035 0.000 0.746 11 E HN 0.037 nan 8.360 nan 0.000 0.450 12 V N 0.917 120.852 119.914 0.034 0.000 2.233 12 V HA -0.304 3.853 4.120 0.061 0.000 0.247 12 V C 2.314 178.365 176.094 -0.072 0.000 1.050 12 V CA 1.852 64.145 62.300 -0.011 0.000 1.010 12 V CB -0.563 31.280 31.823 0.033 0.000 0.637 12 V HN 0.283 nan 8.190 nan 0.000 0.444 13 L N -0.301 120.884 121.223 -0.062 0.000 2.046 13 L HA -0.182 4.195 4.340 0.061 0.000 0.208 13 L C 2.786 179.638 176.870 -0.030 0.000 1.077 13 L CA 1.782 56.583 54.840 -0.065 0.000 0.747 13 L CB -0.858 41.181 42.059 -0.033 0.000 0.896 13 L HN 0.298 nan 8.230 nan 0.000 0.432 14 E N -0.049 120.144 120.200 -0.012 0.000 2.077 14 E HA -0.220 4.167 4.350 0.061 0.000 0.193 14 E C 2.315 178.913 176.600 -0.003 0.000 0.989 14 E CA 1.040 57.435 56.400 -0.008 0.000 0.800 14 E CB -0.650 29.049 29.700 -0.001 0.000 0.746 14 E HN 0.630 nan 8.360 nan 0.000 0.452 15 A N 0.691 123.510 122.820 -0.001 0.000 1.978 15 A HA -0.030 4.326 4.320 0.061 0.000 0.220 15 A C 2.436 180.033 177.584 0.023 0.000 1.170 15 A CA 1.941 53.981 52.037 0.005 0.000 0.636 15 A CB -0.677 18.323 19.000 -0.001 0.000 0.810 15 A HN 0.456 nan 8.150 nan 0.000 0.448 16 A N -1.401 121.438 122.820 0.032 0.000 2.016 16 A HA 0.069 4.426 4.320 0.061 0.000 0.217 16 A C 2.212 179.865 177.584 0.116 0.000 1.162 16 A CA 1.855 53.974 52.037 0.138 0.000 0.662 16 A CB -0.830 18.269 19.000 0.165 0.000 0.812 16 A HN 0.418 nan 8.150 nan 0.000 0.450 17 T N 0.048 114.613 114.554 0.018 0.000 2.639 17 T HA -0.132 4.255 4.350 0.061 0.000 0.261 17 T C 1.923 176.626 174.700 0.005 0.000 1.053 17 T CA 1.730 63.820 62.100 -0.017 0.000 1.158 17 T CB -0.657 68.193 68.868 -0.030 0.000 0.863 17 T HN 0.142 nan 8.240 nan 0.000 0.413 18 V N 1.562 121.482 119.914 0.010 0.000 2.277 18 V HA -0.228 3.928 4.120 0.061 0.000 0.255 18 V C 2.640 178.751 176.094 0.028 0.000 1.074 18 V CA 1.783 64.091 62.300 0.013 0.000 1.058 18 V CB -1.073 30.756 31.823 0.010 0.000 0.656 18 V HN 0.315 nan 8.190 nan 0.000 0.449 19 V N -0.462 119.485 119.914 0.056 0.000 2.270 19 V HA -0.164 3.992 4.120 0.061 0.000 0.245 19 V C 2.188 178.358 176.094 0.128 0.000 1.043 19 V CA 2.141 64.496 62.300 0.092 0.000 1.014 19 V CB -0.504 31.387 31.823 0.115 0.000 0.645 19 V HN 0.595 nan 8.190 nan 0.000 0.447 20 L N -0.542 120.760 121.223 0.133 0.000 2.610 20 L HA 0.065 4.442 4.340 0.061 0.000 0.232 20 L C 2.034 178.898 176.870 -0.010 0.000 1.149 20 L CA 1.454 56.328 54.840 0.057 0.000 0.872 20 L CB -0.638 41.276 42.059 -0.241 0.000 0.992 20 L HN 0.124 nan 8.230 nan 0.000 0.447 21 K N -0.341 120.062 120.400 0.004 0.000 2.211 21 K HA -0.064 4.293 4.320 0.061 0.000 0.203 21 K C 1.930 178.536 176.600 0.009 0.000 1.050 21 K CA 1.164 57.449 56.287 -0.002 0.000 0.945 21 K CB 0.094 32.592 32.500 -0.004 0.000 0.732 21 K HN 0.438 nan 8.250 nan 0.000 0.451 22 R N -0.943 119.571 120.500 0.024 0.000 2.140 22 R HA 0.043 4.420 4.340 0.061 0.000 0.213 22 R C 2.397 178.711 176.300 0.024 0.000 1.059 22 R CA 1.156 57.270 56.100 0.022 0.000 1.000 22 R CB -0.087 30.226 30.300 0.022 0.000 0.910 22 R HN 0.324 nan 8.270 nan 0.000 0.455 23 C N 0.692 120.015 119.300 0.040 0.000 3.097 23 C HA 0.542 5.038 4.460 0.061 0.000 0.335 23 C C 1.276 176.281 174.990 0.025 0.000 1.283 23 C CA 0.307 59.351 59.018 0.043 0.000 1.778 23 C CB -0.344 27.449 27.740 0.089 0.000 2.365 23 C HN 0.495 nan 8.230 nan 0.000 0.627 24 G N 1.004 109.808 108.800 0.006 0.000 2.856 24 G HA2 -0.091 3.905 3.960 0.061 0.000 0.674 24 G HA3 -0.091 3.905 3.960 0.061 0.000 0.674 24 G C -0.979 173.878 174.900 -0.070 0.000 1.519 24 G CA 0.049 45.130 45.100 -0.031 0.000 0.940 24 G HN 0.337 nan 8.290 nan 0.000 0.564 25 P HA -0.195 nan 4.420 nan 0.000 0.218 25 P C 1.987 179.035 177.300 -0.419 0.000 1.154 25 P CA 2.175 64.963 63.100 -0.519 0.000 0.872 25 P CB 0.021 31.166 31.700 -0.926 0.000 0.790 26 I N -0.472 119.976 120.570 -0.203 0.000 2.439 26 I HA -0.133 4.073 4.170 0.061 0.000 0.251 26 I C 1.929 178.059 176.117 0.022 0.000 1.139 26 I CA 1.281 62.563 61.300 -0.030 0.000 1.438 26 I CB -0.548 37.512 38.000 0.101 0.000 1.085 26 I HN -0.098 nan 8.210 nan 0.000 0.427 27 E N -0.095 120.121 120.200 0.028 0.000 2.498 27 E HA 0.128 4.515 4.350 0.061 0.000 0.203 27 E C 0.198 176.835 176.600 0.062 0.000 1.013 27 E CA -0.467 55.956 56.400 0.039 0.000 0.927 27 E CB -0.385 29.331 29.700 0.027 0.000 1.012 27 E HN 0.373 nan 8.360 nan 0.000 0.482 28 F N 3.463 123.363 119.950 -0.084 0.000 2.543 28 F HA 0.348 4.914 4.527 0.065 0.000 0.375 28 F C 0.395 176.165 175.800 -0.050 0.000 1.075 28 F CA 0.186 58.139 58.000 -0.077 0.000 1.225 28 F CB 0.620 39.553 39.000 -0.112 0.000 1.099 28 F HN 0.004 nan 8.300 nan 0.000 0.561 29 T N 4.481 118.700 114.554 -0.559 0.000 2.900 29 T HA 0.391 4.778 4.350 0.061 0.000 0.295 29 T C 0.957 175.287 174.700 -0.617 0.000 1.044 29 T CA -0.938 60.883 62.100 -0.465 0.000 0.995 29 T CB 1.428 70.170 68.868 -0.211 0.000 1.072 29 T HN 0.658 nan 8.240 nan 0.000 0.473 30 L N 1.451 122.418 121.223 -0.427 0.000 2.043 30 L HA -0.147 4.230 4.340 0.061 0.000 0.212 30 L C 3.069 179.821 176.870 -0.197 0.000 1.075 30 L CA 1.756 56.426 54.840 -0.284 0.000 0.752 30 L CB -0.997 40.986 42.059 -0.127 0.000 0.891 30 L HN 0.915 nan 8.230 nan 0.000 0.432 31 S N 0.465 116.071 115.700 -0.157 0.000 2.393 31 S HA -0.273 4.234 4.470 0.061 0.000 0.235 31 S C 2.032 176.564 174.600 -0.113 0.000 1.061 31 S CA 2.068 60.202 58.200 -0.110 0.000 1.129 31 S CB -0.772 62.375 63.200 -0.088 0.000 1.011 31 S HN 0.569 nan 8.310 nan 0.000 0.436 32 G N 0.052 108.763 108.800 -0.150 0.000 2.432 32 G HA2 -0.101 3.896 3.960 0.061 0.000 0.219 32 G HA3 -0.101 3.896 3.960 0.061 0.000 0.219 32 G C 1.488 176.323 174.900 -0.108 0.000 1.135 32 G CA 1.027 46.057 45.100 -0.116 0.000 0.767 32 G HN 0.517 nan 8.290 nan 0.000 0.550 33 V N 1.397 121.209 119.914 -0.170 0.000 2.427 33 V HA -0.081 4.076 4.120 0.061 0.000 0.248 33 V C 3.277 179.328 176.094 -0.072 0.000 1.051 33 V CA 1.826 64.054 62.300 -0.121 0.000 1.048 33 V CB -0.758 30.953 31.823 -0.188 0.000 0.666 33 V HN 0.461 nan 8.190 nan 0.000 0.456 34 A N 0.557 123.333 122.820 -0.072 0.000 1.877 34 A HA -0.229 4.127 4.320 0.061 0.000 0.216 34 A C 2.509 180.079 177.584 -0.025 0.000 1.186 34 A CA 2.883 54.900 52.037 -0.033 0.000 0.620 34 A CB -0.896 18.089 19.000 -0.025 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 K N -0.098 120.283 120.400 -0.032 0.000 2.032 35 K HA -0.294 4.063 4.320 0.061 0.000 0.218 35 K C 1.898 178.489 176.600 -0.015 0.000 1.054 35 K CA 2.534 58.807 56.287 -0.022 0.000 0.941 35 K CB -1.076 31.409 32.500 -0.025 0.000 0.720 35 K HN 0.618 nan 8.250 nan 0.000 0.449 36 E N 0.057 120.246 120.200 -0.018 0.000 2.023 36 E HA -0.122 4.264 4.350 0.061 0.000 0.196 36 E C 1.979 178.577 176.600 -0.004 0.000 1.003 36 E CA 1.700 58.094 56.400 -0.009 0.000 0.809 36 E CB -0.633 29.063 29.700 -0.007 0.000 0.755 36 E HN 0.251 nan 8.360 nan 0.000 0.449 37 V N -0.560 119.352 119.914 -0.004 0.000 2.759 37 V HA 0.024 4.181 4.120 0.061 0.000 0.256 37 V C 1.071 177.170 176.094 0.008 0.000 1.080 37 V CA 1.580 63.882 62.300 0.005 0.000 1.101 37 V CB -0.638 31.190 31.823 0.008 0.000 0.698 37 V HN 0.635 nan 8.190 nan 0.000 0.477 38 G N 0.308 109.111 108.800 0.004 0.000 2.303 38 G HA2 -0.149 3.847 3.960 0.061 0.000 0.260 38 G HA3 -0.149 3.847 3.960 0.061 0.000 0.260 38 G C -0.556 174.351 174.900 0.010 0.000 1.106 38 G CA 0.311 45.415 45.100 0.005 0.000 0.900 38 G HN 1.180 nan 8.290 nan 0.000 0.495 39 L N -2.286 118.944 121.223 0.012 0.000 2.322 39 L HA 1.020 5.396 4.340 0.061 0.000 0.252 39 L C 0.507 177.385 176.870 0.012 0.000 1.055 39 L CA -0.746 54.105 54.840 0.017 0.000 0.849 39 L CB 0.926 43.004 42.059 0.031 0.000 1.446 39 L HN 0.747 nan 8.230 nan 0.000 0.416 40 S N -0.374 115.334 115.700 0.013 0.000 2.624 40 S HA 0.387 4.893 4.470 0.061 0.000 0.263 40 S C 0.885 175.491 174.600 0.010 0.000 1.287 40 S CA 0.196 58.400 58.200 0.007 0.000 0.990 40 S CB 0.881 64.085 63.200 0.007 0.000 0.950 40 S HN 1.003 nan 8.310 nan 0.000 0.561 41 R N 0.207 120.708 120.500 0.002 0.000 2.127 41 R HA 0.105 4.481 4.340 0.061 0.000 0.217 41 R C 2.188 178.495 176.300 0.012 0.000 1.074 41 R CA 0.982 57.081 56.100 -0.001 0.000 0.991 41 R CB -0.969 29.323 30.300 -0.014 0.000 0.895 41 R HN 0.787 nan 8.270 nan 0.000 0.450 42 A N 1.166 123.992 122.820 0.010 0.000 1.902 42 A HA -0.094 4.263 4.320 0.061 0.000 0.217 42 A C 2.372 179.968 177.584 0.020 0.000 1.181 42 A CA 1.683 53.728 52.037 0.013 0.000 0.623 42 A CB -0.753 18.251 19.000 0.007 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 A N -0.464 122.371 122.820 0.025 0.000 1.898 43 A HA 0.019 4.375 4.320 0.061 0.000 0.216 43 A C 2.179 179.805 177.584 0.070 0.000 1.181 43 A CA 1.353 53.410 52.037 0.034 0.000 0.620 43 A CB -0.564 18.456 19.000 0.033 0.000 0.819 43 A HN 0.456 nan 8.150 nan 0.000 0.442 44 L N -0.554 120.725 121.223 0.093 0.000 2.046 44 L HA -0.198 4.178 4.340 0.061 0.000 0.208 44 L C 2.486 179.461 176.870 0.175 0.000 1.077 44 L CA 1.324 56.273 54.840 0.182 0.000 0.747 44 L CB -0.470 41.658 42.059 0.114 0.000 0.896 44 L HN 0.411 nan 8.230 nan 0.000 0.432 45 I N -0.812 119.810 120.570 0.087 0.000 2.179 45 I HA -0.309 3.898 4.170 0.061 0.000 0.242 45 I C 2.675 178.819 176.117 0.044 0.000 1.088 45 I CA 0.978 62.318 61.300 0.067 0.000 1.357 45 I CB -0.310 37.710 38.000 0.033 0.000 1.051 45 I HN 0.309 nan 8.210 nan 0.000 0.409 46 Q N 1.356 121.167 119.800 0.018 0.000 2.135 46 Q HA -0.194 4.183 4.340 0.061 0.000 0.204 46 Q C 2.208 178.165 176.000 -0.073 0.000 0.981 46 Q CA 1.817 57.608 55.803 -0.019 0.000 0.856 46 Q CB -0.174 28.551 28.738 -0.021 0.000 0.902 46 Q HN 0.397 nan 8.270 nan 0.000 0.425 47 R N -1.794 118.647 120.500 -0.098 0.000 2.093 47 R HA 0.023 4.400 4.340 0.061 0.000 0.224 47 R C 1.198 177.123 176.300 -0.626 0.000 1.101 47 R CA 1.100 56.972 56.100 -0.380 0.000 0.979 47 R CB 0.082 30.164 30.300 -0.363 0.000 0.877 47 R HN 0.209 nan 8.270 nan 0.000 0.441 48 F N -0.268 119.692 119.950 0.017 0.000 2.661 48 F HA 0.235 4.797 4.527 0.058 0.000 0.306 48 F C 1.152 176.969 175.800 0.028 0.000 1.094 48 F CA -0.038 57.979 58.000 0.028 0.000 1.254 48 F CB 0.501 39.526 39.000 0.041 0.000 1.040 48 F HN -0.057 nan 8.300 nan 0.000 0.562 49 T N 0.547 115.159 114.554 0.095 0.000 12.596 49 T HA -0.371 4.016 4.350 0.061 0.000 0.419 49 T C 0.269 175.023 174.700 0.090 0.000 1.441 49 T CA 2.301 64.445 62.100 0.075 0.000 2.379 49 T CB -1.296 67.604 68.868 0.053 0.000 2.842 49 T HN 0.514 nan 8.240 nan 0.000 0.775 50 N N 0.225 118.995 118.700 0.117 0.000 3.204 50 N HA 0.505 5.282 4.740 0.061 0.000 0.285 50 N C 0.299 175.884 175.510 0.125 0.000 1.536 50 N CA -0.416 52.692 53.050 0.096 0.000 0.832 50 N CB 0.545 39.080 38.487 0.080 0.000 1.645 50 N HN 0.353 nan 8.380 nan 0.000 0.586 51 R N -0.652 119.913 120.500 0.110 0.000 2.115 51 R HA -0.054 4.322 4.340 0.061 0.000 0.230 51 R C -0.356 176.123 176.300 0.297 0.000 1.111 51 R CA 1.654 57.853 56.100 0.166 0.000 0.976 51 R CB -0.406 29.955 30.300 0.101 0.000 0.870 51 R HN 0.579 nan 8.270 nan 0.000 0.445 52 D N -0.062 120.473 120.400 0.226 0.000 2.249 52 D HA -0.029 4.647 4.640 0.061 0.000 0.205 52 D C 1.598 177.991 176.300 0.156 0.000 0.962 52 D CA 1.259 55.384 54.000 0.208 0.000 0.860 52 D CB -0.132 40.763 40.800 0.158 0.000 0.955 52 D HN 0.218 nan 8.370 nan 0.000 0.505 53 T N 1.381 116.028 114.554 0.154 0.000 2.746 53 T HA -0.132 4.255 4.350 0.061 0.000 0.267 53 T C 1.836 176.661 174.700 0.209 0.000 1.039 53 T CA 0.498 62.695 62.100 0.162 0.000 1.142 53 T CB -0.214 68.749 68.868 0.157 0.000 0.866 53 T HN 0.036 nan 8.240 nan 0.000 0.444 54 L N 1.018 122.377 121.223 0.226 0.000 2.017 54 L HA 0.057 4.433 4.340 0.061 0.000 0.208 54 L C 2.199 179.129 176.870 0.099 0.000 1.073 54 L CA 1.515 56.445 54.840 0.150 0.000 0.745 54 L CB -0.981 41.165 42.059 0.145 0.000 0.894 54 L HN 0.248 nan 8.230 nan 0.000 0.432 55 L N -1.708 119.585 121.223 0.116 0.000 2.013 55 L HA -0.276 4.100 4.340 0.061 0.000 0.212 55 L C 2.453 179.330 176.870 0.012 0.000 1.073 55 L CA 1.439 56.264 54.840 -0.025 0.000 0.753 55 L CB -0.670 41.405 42.059 0.027 0.000 0.890 55 L HN 0.124 nan 8.230 nan 0.000 0.432 56 V N -0.356 119.595 119.914 0.061 0.000 2.287 56 V HA -0.298 3.859 4.120 0.061 0.000 0.248 56 V C 2.659 178.786 176.094 0.055 0.000 1.053 56 V CA 1.733 64.064 62.300 0.051 0.000 1.027 56 V CB -0.686 31.174 31.823 0.062 0.000 0.646 56 V HN 0.433 nan 8.190 nan 0.000 0.447 57 R N -0.551 120.003 120.500 0.091 0.000 2.120 57 R HA -0.150 4.227 4.340 0.061 0.000 0.234 57 R C 2.337 178.666 176.300 0.048 0.000 1.123 57 R CA 2.005 58.166 56.100 0.103 0.000 0.975 57 R CB -0.841 29.585 30.300 0.211 0.000 0.866 57 R HN 0.593 nan 8.270 nan 0.000 0.446 58 M N 0.184 119.785 119.600 0.001 0.000 2.099 58 M HA -0.018 4.499 4.480 0.061 0.000 0.262 58 M C 2.419 178.703 176.300 -0.027 0.000 1.067 58 M CA 1.696 56.974 55.300 -0.037 0.000 1.124 58 M CB -1.060 31.479 32.600 -0.102 0.000 1.353 58 M HN 0.128 nan 8.290 nan 0.000 0.410 59 M N -0.637 118.949 119.600 -0.024 0.000 2.080 59 M HA -0.257 4.259 4.480 0.061 0.000 0.260 59 M C 2.195 178.497 176.300 0.004 0.000 1.068 59 M CA 2.383 57.675 55.300 -0.013 0.000 1.109 59 M CB -0.369 32.226 32.600 -0.009 0.000 1.342 59 M HN 0.674 nan 8.290 nan 0.000 0.405 60 E N -0.623 119.587 120.200 0.016 0.000 2.058 60 E HA -0.249 4.138 4.350 0.061 0.000 0.194 60 E C 2.120 178.735 176.600 0.025 0.000 0.997 60 E CA 1.037 57.451 56.400 0.024 0.000 0.801 60 E CB -0.259 29.461 29.700 0.034 0.000 0.746 60 E HN 0.380 nan 8.360 nan 0.000 0.450 61 R N 0.438 120.953 120.500 0.025 0.000 2.091 61 R HA -0.147 4.230 4.340 0.061 0.000 0.238 61 R C 2.344 178.655 176.300 0.018 0.000 1.136 61 R CA 1.642 57.755 56.100 0.023 0.000 0.959 61 R CB -0.574 29.738 30.300 0.020 0.000 0.856 61 R HN 0.251 nan 8.270 nan 0.000 0.437 62 G N -0.022 108.782 108.800 0.006 0.000 2.421 62 G HA2 -0.203 3.793 3.960 0.061 0.000 0.216 62 G HA3 -0.203 3.793 3.960 0.061 0.000 0.216 62 G C 1.491 176.401 174.900 0.016 0.000 1.171 62 G CA 0.858 45.958 45.100 0.000 0.000 0.775 62 G HN 0.233 nan 8.290 nan 0.000 0.543 63 V N 0.722 120.648 119.914 0.020 0.000 2.407 63 V HA -0.186 3.971 4.120 0.061 0.000 0.248 63 V C 2.653 178.776 176.094 0.049 0.000 1.055 63 V CA 2.275 64.594 62.300 0.031 0.000 1.049 63 V CB -0.531 31.307 31.823 0.025 0.000 0.662 63 V HN 0.453 nan 8.190 nan 0.000 0.455 64 E N -0.345 119.884 120.200 0.048 0.000 2.077 64 E HA -0.242 4.145 4.350 0.061 0.000 0.193 64 E C 2.382 179.041 176.600 0.100 0.000 0.989 64 E CA 1.223 57.661 56.400 0.065 0.000 0.800 64 E CB -0.143 29.585 29.700 0.047 0.000 0.746 64 E HN 0.661 nan 8.360 nan 0.000 0.452 65 Q N 0.023 119.874 119.800 0.085 0.000 2.170 65 Q HA -0.130 4.246 4.340 0.061 0.000 0.203 65 Q C 2.299 178.388 176.000 0.148 0.000 0.976 65 Q CA 1.126 56.999 55.803 0.117 0.000 0.858 65 Q CB 0.108 28.881 28.738 0.057 0.000 0.907 65 Q HN 0.181 nan 8.270 nan 0.000 0.433 66 V N 1.007 120.982 119.914 0.102 0.000 2.358 66 V HA -0.265 3.892 4.120 0.061 0.000 0.246 66 V C 2.074 178.261 176.094 0.156 0.000 1.047 66 V CA 1.935 64.306 62.300 0.119 0.000 1.035 66 V CB -0.450 31.419 31.823 0.077 0.000 0.658 66 V HN 0.313 nan 8.190 nan 0.000 0.452 67 R N -0.612 119.965 120.500 0.128 0.000 2.090 67 R HA -0.122 4.254 4.340 0.061 0.000 0.228 67 R C 2.336 178.712 176.300 0.127 0.000 1.110 67 R CA 1.528 57.695 56.100 0.112 0.000 0.973 67 R CB -0.543 29.809 30.300 0.086 0.000 0.869 67 R HN 0.653 nan 8.270 nan 0.000 0.440 68 H N 0.166 119.291 119.070 0.091 0.000 2.326 68 H HA -0.174 4.406 4.556 0.040 0.000 0.301 68 H C 1.832 177.228 175.328 0.113 0.000 1.081 68 H CA 1.596 57.694 56.048 0.082 0.000 1.334 68 H CB -0.395 29.410 29.762 0.072 0.000 1.385 68 H HN 0.203 nan 8.280 nan 0.000 0.504 69 Y N 0.739 120.975 120.300 -0.106 0.000 2.139 69 Y HA -0.275 4.295 4.550 0.034 0.000 0.282 69 Y C 2.201 178.043 175.900 -0.096 0.000 1.179 69 Y CA 2.176 60.200 58.100 -0.127 0.000 1.161 69 Y CB -0.461 37.982 38.460 -0.028 0.000 0.970 69 Y HN 0.270 nan 8.280 nan 0.000 0.511 70 L N -0.433 120.804 121.223 0.023 0.000 2.109 70 L HA -0.202 4.175 4.340 0.061 0.000 0.207 70 L C 1.980 178.824 176.870 -0.043 0.000 1.086 70 L CA 1.188 56.048 54.840 0.034 0.000 0.760 70 L CB -0.611 41.538 42.059 0.150 0.000 0.910 70 L HN 0.167 nan 8.230 nan 0.000 0.437 71 N N 0.465 119.119 118.700 -0.077 0.000 2.381 71 N HA -0.101 4.676 4.740 0.061 0.000 0.182 71 N C 1.649 177.072 175.510 -0.146 0.000 1.025 71 N CA 1.296 54.293 53.050 -0.088 0.000 0.888 71 N CB -0.140 38.324 38.487 -0.039 0.000 0.965 71 N HN 0.299 nan 8.380 nan 0.000 0.438 72 A N 0.179 122.844 122.820 -0.260 0.000 2.195 72 A HA 0.209 4.565 4.320 0.061 0.000 0.210 72 A C 0.791 178.245 177.584 -0.216 0.000 1.165 72 A CA -0.224 51.653 52.037 -0.266 0.000 0.806 72 A CB -0.107 18.646 19.000 -0.411 0.000 0.847 72 A HN 0.131 nan 8.150 nan 0.000 0.482 73 I N 1.813 122.255 120.570 -0.213 0.000 2.452 73 I HA 0.158 4.364 4.170 0.061 0.000 0.287 73 I C -2.340 173.744 176.117 -0.054 0.000 1.079 73 I CA -1.770 59.453 61.300 -0.128 0.000 1.387 73 I CB 0.774 38.751 38.000 -0.037 0.000 1.404 73 I HN 0.031 nan 8.210 nan 0.000 0.522 74 P HA 0.170 nan 4.420 nan 0.000 0.270 74 P C -0.217 177.068 177.300 -0.026 0.000 1.242 74 P CA -0.112 62.967 63.100 -0.035 0.000 0.768 74 P CB 0.166 31.849 31.700 -0.029 0.000 0.820 75 I N 2.647 123.188 120.570 -0.048 0.000 2.581 75 I HA 0.104 4.311 4.170 0.061 0.000 0.285 75 I C 1.422 177.517 176.117 -0.036 0.000 1.129 75 I CA 0.299 61.560 61.300 -0.065 0.000 1.397 75 I CB 0.057 38.005 38.000 -0.087 0.000 1.399 75 I HN 0.415 nan 8.210 nan 0.000 0.537 76 G N 4.892 113.680 108.800 -0.021 0.000 2.773 76 G HA2 0.779 4.775 3.960 0.061 0.000 0.186 76 G HA3 0.779 4.775 3.960 0.061 0.000 0.186 76 G C -0.849 174.046 174.900 -0.009 0.000 1.411 76 G CA -0.318 44.780 45.100 -0.004 0.000 1.054 76 G HN 0.768 nan 8.290 nan 0.000 0.579 77 A N -2.199 120.624 122.820 0.004 0.000 2.486 77 A HA 0.852 5.208 4.320 0.061 0.000 0.300 77 A C 0.342 177.924 177.584 -0.003 0.000 1.048 77 A CA 0.601 52.635 52.037 -0.005 0.000 0.696 77 A CB 1.000 19.997 19.000 -0.005 0.000 1.278 77 A HN 2.620 nan 8.150 nan 0.000 0.405 78 G N 2.040 110.819 108.800 -0.036 0.000 2.725 78 G HA2 -0.066 3.931 3.960 0.061 0.000 0.220 78 G HA3 -0.066 3.931 3.960 0.061 0.000 0.220 78 G C -1.787 173.020 174.900 -0.154 0.000 1.357 78 G CA -0.044 45.006 45.100 -0.083 0.000 0.866 78 G HN 0.616 nan 8.290 nan 0.000 0.548 79 P HA -0.098 nan 4.420 nan 0.000 0.218 79 P C 1.786 179.076 177.300 -0.017 0.000 1.148 79 P CA 1.940 64.777 63.100 -0.438 0.000 0.822 79 P CB 0.079 31.366 31.700 -0.688 0.000 0.784 80 Q N -0.094 119.718 119.800 0.020 0.000 2.124 80 Q HA -0.076 4.300 4.340 0.061 0.000 0.202 80 Q C 2.134 178.263 176.000 0.215 0.000 0.977 80 Q CA 2.223 58.158 55.803 0.219 0.000 0.850 80 Q CB -1.482 27.392 28.738 0.226 0.000 0.901 80 Q HN 0.191 nan 8.270 nan 0.000 0.429 81 G N 0.167 109.036 108.800 0.115 0.000 2.421 81 G HA2 -0.181 3.816 3.960 0.061 0.000 0.217 81 G HA3 -0.181 3.816 3.960 0.061 0.000 0.217 81 G C 1.317 176.298 174.900 0.135 0.000 1.143 81 G CA 0.715 45.872 45.100 0.095 0.000 0.784 81 G HN 0.407 nan 8.290 nan 0.000 0.541 82 L N -0.099 121.203 121.223 0.131 0.000 2.017 82 L HA 0.059 4.436 4.340 0.061 0.000 0.208 82 L C 2.417 179.457 176.870 0.283 0.000 1.073 82 L CA 1.716 56.668 54.840 0.186 0.000 0.745 82 L CB -0.560 41.575 42.059 0.126 0.000 0.894 82 L HN 0.490 nan 8.230 nan 0.000 0.432 83 W N 0.773 122.114 121.300 0.069 0.000 2.338 83 W HA -0.226 4.472 4.660 0.063 0.000 0.304 83 W C 1.909 178.472 176.519 0.073 0.000 1.212 83 W CA 1.901 59.276 57.345 0.049 0.000 1.264 83 W CB 0.031 29.558 29.460 0.112 0.000 1.142 83 W HN 0.331 nan 8.180 nan 0.000 0.512 84 E N -0.180 119.989 120.200 -0.051 0.000 2.072 84 E HA -0.217 4.170 4.350 0.061 0.000 0.190 84 E C 1.978 178.501 176.600 -0.128 0.000 0.982 84 E CA 1.436 57.717 56.400 -0.199 0.000 0.803 84 E CB -0.844 28.822 29.700 -0.057 0.000 0.755 84 E HN 0.249 nan 8.360 nan 0.000 0.453 85 F N 1.761 121.649 119.950 -0.103 0.000 2.095 85 F HA -0.183 4.367 4.527 0.039 0.000 0.298 85 F C 1.879 177.619 175.800 -0.099 0.000 1.104 85 F CA 1.367 59.313 58.000 -0.090 0.000 1.232 85 F CB -0.134 38.836 39.000 -0.050 0.000 0.987 85 F HN -0.107 nan 8.300 nan 0.000 0.475 86 L N 0.043 121.188 121.223 -0.129 0.000 2.131 86 L HA -0.222 4.155 4.340 0.061 0.000 0.210 86 L C 2.496 179.157 176.870 -0.347 0.000 1.092 86 L CA 1.266 55.972 54.840 -0.223 0.000 0.759 86 L CB -0.874 41.207 42.059 0.035 0.000 0.903 86 L HN 0.263 nan 8.230 nan 0.000 0.435 87 Q N -0.531 118.981 119.800 -0.481 0.000 2.050 87 Q HA -0.190 4.187 4.340 0.061 0.000 0.202 87 Q C 2.412 178.206 176.000 -0.344 0.000 0.980 87 Q CA 1.623 57.122 55.803 -0.507 0.000 0.840 87 Q CB -0.283 28.055 28.738 -0.666 0.000 0.898 87 Q HN 0.343 nan 8.270 nan 0.000 0.424 88 V N 1.062 120.774 119.914 -0.336 0.000 2.287 88 V HA -0.271 3.885 4.120 0.061 0.000 0.248 88 V C 2.213 178.181 176.094 -0.210 0.000 1.053 88 V CA 1.668 63.820 62.300 -0.246 0.000 1.027 88 V CB -0.553 31.115 31.823 -0.258 0.000 0.646 88 V HN 0.317 nan 8.190 nan 0.000 0.447 89 L N -0.222 120.776 121.223 -0.376 0.000 2.017 89 L HA -0.137 4.239 4.340 0.061 0.000 0.208 89 L C 2.354 179.123 176.870 -0.168 0.000 1.073 89 L CA 1.912 56.585 54.840 -0.278 0.000 0.745 89 L CB -0.438 41.319 42.059 -0.504 0.000 0.894 89 L HN 0.123 nan 8.230 nan 0.000 0.432 90 V N -0.002 119.800 119.914 -0.187 0.000 2.261 90 V HA -0.302 3.855 4.120 0.061 0.000 0.246 90 V C 2.699 178.707 176.094 -0.143 0.000 1.047 90 V CA 2.282 64.494 62.300 -0.147 0.000 1.015 90 V CB -0.718 31.021 31.823 -0.141 0.000 0.642 90 V HN 0.459 nan 8.190 nan 0.000 0.446 91 R N 0.440 120.851 120.500 -0.148 0.000 2.096 91 R HA -0.146 4.231 4.340 0.061 0.000 0.235 91 R C 2.626 178.861 176.300 -0.108 0.000 1.127 91 R CA 1.513 57.538 56.100 -0.126 0.000 0.968 91 R CB -0.638 29.591 30.300 -0.119 0.000 0.861 91 R HN 0.633 nan 8.270 nan 0.000 0.440 92 S N 1.730 117.373 115.700 -0.095 0.000 2.387 92 S HA -0.193 4.314 4.470 0.061 0.000 0.230 92 S C 1.129 175.636 174.600 -0.155 0.000 1.035 92 S CA 1.281 59.405 58.200 -0.127 0.000 1.014 92 S CB -0.225 62.921 63.200 -0.090 0.000 0.836 92 S HN 0.320 nan 8.310 nan 0.000 0.466 93 M N 0.876 120.400 119.600 -0.126 0.000 2.103 93 M HA 0.620 5.137 4.480 0.061 0.000 0.350 93 M C -0.088 176.140 176.300 -0.119 0.000 1.100 93 M CA -0.243 54.989 55.300 -0.114 0.000 1.042 93 M CB 0.964 33.511 32.600 -0.087 0.000 1.368 93 M HN 0.218 nan 8.290 nan 0.000 0.404 94 N N 0.608 119.238 118.700 -0.116 0.000 2.591 94 N HA 0.185 4.962 4.740 0.061 0.000 0.275 94 N C -0.068 175.384 175.510 -0.097 0.000 0.863 94 N CA 0.577 53.562 53.050 -0.108 0.000 1.019 94 N CB 0.950 39.382 38.487 -0.092 0.000 1.674 94 N HN 0.807 nan 8.380 nan 0.000 1.001 100 S N -0.769 114.963 115.700 0.053 0.000 2.377 100 S HA -0.060 4.447 4.470 0.061 0.000 0.223 100 S C 1.841 176.460 174.600 0.032 0.000 1.030 100 S CA 1.371 59.594 58.200 0.039 0.000 0.970 100 S CB -0.534 62.679 63.200 0.022 0.000 0.830 100 S HN 1.372 nan 8.310 nan 0.000 0.473 101 V N 3.396 123.325 119.914 0.024 0.000 2.453 101 V HA -0.218 3.938 4.120 0.061 0.000 0.252 101 V C 2.159 178.273 176.094 0.033 0.000 1.068 101 V CA 2.227 64.540 62.300 0.021 0.000 1.070 101 V CB -1.045 30.782 31.823 0.007 0.000 0.664 101 V HN 0.547 nan 8.190 nan 0.000 0.461 102 N N -0.688 118.032 118.700 0.033 0.000 2.223 102 N HA -0.203 4.574 4.740 0.061 0.000 0.185 102 N C 1.820 177.371 175.510 0.067 0.000 1.016 102 N CA 2.122 55.196 53.050 0.038 0.000 0.863 102 N CB -0.588 37.913 38.487 0.023 0.000 0.983 102 N HN 0.760 nan 8.380 nan 0.000 0.429 103 Y N 0.906 121.250 120.300 0.074 0.000 2.314 103 Y HA 0.078 4.664 4.550 0.061 0.000 0.293 103 Y C 2.464 178.459 175.900 0.159 0.000 1.129 103 Y CA 0.945 59.105 58.100 0.100 0.000 1.201 103 Y CB -0.713 37.791 38.460 0.074 0.000 0.999 103 Y HN -0.015 nan 8.280 nan 0.000 0.541 104 L N 0.629 121.933 121.223 0.136 0.000 2.044 104 L HA -0.114 4.263 4.340 0.061 0.000 0.205 104 L C 2.412 179.467 176.870 0.307 0.000 1.075 104 L CA 1.549 56.511 54.840 0.203 0.000 0.747 104 L CB -0.843 41.278 42.059 0.102 0.000 0.903 104 L HN 0.455 nan 8.230 nan 0.000 0.435 105 I N -0.043 120.631 120.570 0.172 0.000 2.194 105 I HA -0.319 3.888 4.170 0.061 0.000 0.246 105 I C 2.718 178.940 176.117 0.176 0.000 1.093 105 I CA 1.782 63.169 61.300 0.145 0.000 1.355 105 I CB -1.817 36.212 38.000 0.048 0.000 1.046 105 I HN 0.473 nan 8.210 nan 0.000 0.413 106 S N 0.182 115.978 115.700 0.161 0.000 2.387 106 S HA -0.229 4.277 4.470 0.061 0.000 0.226 106 S C 1.901 176.592 174.600 0.152 0.000 1.026 106 S CA 1.104 59.379 58.200 0.125 0.000 0.972 106 S CB -0.752 62.513 63.200 0.108 0.000 0.814 106 S HN 0.571 nan 8.310 nan 0.000 0.477 107 W N 0.875 122.216 121.300 0.068 0.000 2.353 107 W HA -0.179 4.518 4.660 0.063 0.000 0.319 107 W C 1.899 178.466 176.519 0.081 0.000 1.207 107 W CA 1.849 59.234 57.345 0.067 0.000 1.291 107 W CB -0.875 28.629 29.460 0.074 0.000 1.159 107 W HN 0.362 nan 8.180 nan 0.000 0.478 108 Y N 1.880 122.039 120.300 -0.235 0.000 2.102 108 Y HA -0.344 4.241 4.550 0.058 0.000 0.280 108 Y C 2.398 178.057 175.900 -0.400 0.000 1.178 108 Y CA 2.858 60.652 58.100 -0.511 0.000 1.146 108 Y CB -0.836 37.574 38.460 -0.084 0.000 0.968 108 Y HN 0.185 nan 8.280 nan 0.000 0.504 109 E N -0.198 119.900 120.200 -0.170 0.000 2.097 109 E HA -0.258 4.128 4.350 0.061 0.000 0.196 109 E C 2.096 178.544 176.600 -0.254 0.000 1.000 109 E CA 1.643 57.940 56.400 -0.172 0.000 0.804 109 E CB -0.464 29.203 29.700 -0.054 0.000 0.740 109 E HN 0.495 nan 8.360 nan 0.000 0.454 110 L N 0.885 121.942 121.223 -0.275 0.000 2.450 110 L HA -0.181 4.195 4.340 0.061 0.000 0.224 110 L C 2.133 178.769 176.870 -0.389 0.000 1.149 110 L CA 0.549 55.225 54.840 -0.273 0.000 0.816 110 L CB -0.348 41.590 42.059 -0.201 0.000 0.932 110 L HN 0.151 nan 8.230 nan 0.000 0.449 111 Q N -0.395 119.040 119.800 -0.608 0.000 2.204 111 Q HA 0.115 4.491 4.340 0.061 0.000 0.198 111 Q C 0.561 176.292 176.000 -0.448 0.000 0.946 111 Q CA 0.606 56.028 55.803 -0.635 0.000 0.859 111 Q CB 0.150 28.268 28.738 -1.033 0.000 0.946 111 Q HN 0.239 nan 8.270 nan 0.000 0.474 112 V N 4.138 123.782 119.914 -0.450 0.000 2.311 112 V HA 0.133 4.290 4.120 0.061 0.000 0.275 112 V C -1.589 174.388 176.094 -0.195 0.000 1.022 112 V CA -1.195 60.926 62.300 -0.297 0.000 0.830 112 V CB 1.595 33.224 31.823 -0.324 0.000 1.012 112 V HN 0.081 nan 8.190 nan 0.000 0.452 113 P HA -0.180 nan 4.420 nan 0.000 0.217 113 P C 1.111 178.369 177.300 -0.070 0.000 1.148 113 P CA 1.221 64.265 63.100 -0.093 0.000 0.828 113 P CB 0.686 32.345 31.700 -0.068 0.000 0.783 114 E N -0.396 119.767 120.200 -0.061 0.000 2.106 114 E HA -0.063 4.324 4.350 0.061 0.000 0.192 114 E C 2.164 178.740 176.600 -0.039 0.000 0.984 114 E CA 0.819 57.197 56.400 -0.036 0.000 0.806 114 E CB -0.714 28.976 29.700 -0.017 0.000 0.750 114 E HN 0.256 nan 8.360 nan 0.000 0.458 115 L N 0.029 121.213 121.223 -0.065 0.000 2.179 115 L HA 0.013 4.389 4.340 0.061 0.000 0.208 115 L C 2.577 179.407 176.870 -0.067 0.000 1.096 115 L CA 0.675 55.478 54.840 -0.061 0.000 0.779 115 L CB -0.233 41.774 42.059 -0.086 0.000 0.922 115 L HN 0.051 nan 8.230 nan 0.000 0.443 116 R N 0.026 120.474 120.500 -0.088 0.000 2.073 116 R HA -0.110 4.266 4.340 0.061 0.000 0.229 116 R C 2.164 178.437 176.300 -0.046 0.000 1.120 116 R CA 1.707 57.760 56.100 -0.078 0.000 0.967 116 R CB -0.202 30.037 30.300 -0.101 0.000 0.862 116 R HN 0.204 nan 8.270 nan 0.000 0.436 117 T N 2.008 116.538 114.554 -0.041 0.000 2.699 117 T HA -0.155 4.231 4.350 0.061 0.000 0.268 117 T C 1.807 176.497 174.700 -0.017 0.000 1.036 117 T CA 1.468 63.553 62.100 -0.026 0.000 1.147 117 T CB -0.156 68.699 68.868 -0.022 0.000 0.862 117 T HN 0.204 nan 8.240 nan 0.000 0.446 118 L N 0.459 121.673 121.223 -0.016 0.000 2.141 118 L HA -0.051 4.326 4.340 0.061 0.000 0.209 118 L C 2.983 179.851 176.870 -0.003 0.000 1.094 118 L CA 0.994 55.830 54.840 -0.006 0.000 0.763 118 L CB -0.622 41.434 42.059 -0.004 0.000 0.908 118 L HN 0.257 nan 8.230 nan 0.000 0.437 119 A N 0.312 123.126 122.820 -0.009 0.000 1.930 119 A HA -0.132 4.224 4.320 0.061 0.000 0.217 119 A C 2.189 179.776 177.584 0.005 0.000 1.175 119 A CA 1.233 53.270 52.037 0.001 0.000 0.627 119 A CB -0.473 18.522 19.000 -0.007 0.000 0.815 119 A HN 0.331 nan 8.150 nan 0.000 0.443 120 I N -0.501 120.066 120.570 -0.005 0.000 2.252 120 I HA -0.289 3.917 4.170 0.061 0.000 0.245 120 I C 2.745 178.855 176.117 -0.011 0.000 1.102 120 I CA 1.335 62.630 61.300 -0.008 0.000 1.385 120 I CB -0.476 37.516 38.000 -0.013 0.000 1.064 120 I HN 0.438 nan 8.210 nan 0.000 0.414 121 Q N 0.230 120.027 119.800 -0.006 0.000 2.084 121 Q HA -0.233 4.144 4.340 0.061 0.000 0.202 121 Q C 2.361 178.363 176.000 0.003 0.000 0.978 121 Q CA 1.277 57.079 55.803 -0.002 0.000 0.844 121 Q CB -0.258 28.482 28.738 0.004 0.000 0.898 121 Q HN 0.413 nan 8.270 nan 0.000 0.426 122 R N 0.919 121.425 120.500 0.010 0.000 2.070 122 R HA -0.149 4.227 4.340 0.061 0.000 0.232 122 R C 1.714 178.025 176.300 0.019 0.000 1.138 122 R CA 1.648 57.762 56.100 0.024 0.000 0.936 122 R CB -0.195 30.123 30.300 0.030 0.000 0.839 122 R HN 0.256 nan 8.270 nan 0.000 0.429 123 N N 0.742 119.448 118.700 0.010 0.000 2.094 123 N HA -0.185 4.591 4.740 0.061 0.000 0.191 123 N C 1.863 177.289 175.510 -0.141 0.000 1.023 123 N CA 1.559 54.579 53.050 -0.049 0.000 0.857 123 N CB -0.311 38.160 38.487 -0.027 0.000 1.013 123 N HN 0.309 nan 8.380 nan 0.000 0.426 124 R N 0.313 120.764 120.500 -0.081 0.000 2.090 124 R HA 0.151 4.528 4.340 0.061 0.000 0.228 124 R C 2.222 178.493 176.300 -0.048 0.000 1.110 124 R CA 0.887 56.940 56.100 -0.080 0.000 0.973 124 R CB -0.289 29.983 30.300 -0.048 0.000 0.869 124 R HN 0.178 nan 8.270 nan 0.000 0.440 125 A N 0.925 123.736 122.820 -0.016 0.000 1.884 125 A HA -0.188 4.168 4.320 0.061 0.000 0.219 125 A C 2.318 179.919 177.584 0.028 0.000 1.197 125 A CA 1.926 53.971 52.037 0.014 0.000 0.637 125 A CB -0.780 18.242 19.000 0.037 0.000 0.827 125 A HN 0.132 nan 8.150 nan 0.000 0.450 126 V N -0.717 119.216 119.914 0.032 0.000 2.453 126 V HA -0.171 3.986 4.120 0.061 0.000 0.247 126 V C 2.543 178.674 176.094 0.063 0.000 1.048 126 V CA 1.679 64.036 62.300 0.095 0.000 1.049 126 V CB -0.477 31.424 31.823 0.131 0.000 0.672 126 V HN 0.371 nan 8.190 nan 0.000 0.457 127 V N 0.167 120.033 119.914 -0.081 0.000 2.358 127 V HA -0.221 3.935 4.120 0.061 0.000 0.246 127 V C 2.581 178.655 176.094 -0.033 0.000 1.047 127 V CA 2.203 64.445 62.300 -0.097 0.000 1.035 127 V CB -0.487 31.210 31.823 -0.209 0.000 0.658 127 V HN 0.608 nan 8.190 nan 0.000 0.452 128 E N 1.015 121.193 120.200 -0.037 0.000 2.106 128 E HA -0.091 4.296 4.350 0.061 0.000 0.192 128 E C 2.181 178.751 176.600 -0.049 0.000 0.984 128 E CA 1.456 57.834 56.400 -0.036 0.000 0.806 128 E CB -0.797 28.885 29.700 -0.030 0.000 0.750 128 E HN 0.450 nan 8.360 nan 0.000 0.458 129 G N 1.018 109.804 108.800 -0.022 0.000 2.440 129 G HA2 -0.241 3.755 3.960 0.061 0.000 0.218 129 G HA3 -0.241 3.755 3.960 0.061 0.000 0.218 129 G C 1.670 176.405 174.900 -0.274 0.000 1.154 129 G CA 1.193 46.246 45.100 -0.079 0.000 0.767 129 G HN 0.362 nan 8.290 nan 0.000 0.552 130 I N -0.168 120.380 120.570 -0.037 0.000 2.233 130 I HA -0.085 4.121 4.170 0.061 0.000 0.243 130 I C 2.786 178.851 176.117 -0.087 0.000 1.093 130 I CA 1.030 62.321 61.300 -0.015 0.000 1.380 130 I CB -0.389 37.713 38.000 0.170 0.000 1.067 130 I HN 0.089 nan 8.210 nan 0.000 0.413 131 R N 1.772 122.241 120.500 -0.051 0.000 2.105 131 R HA -0.198 4.178 4.340 0.061 0.000 0.239 131 R C 2.183 178.437 176.300 -0.077 0.000 1.135 131 R CA 1.596 57.671 56.100 -0.041 0.000 0.967 131 R CB -0.085 30.196 30.300 -0.032 0.000 0.861 131 R HN 0.287 nan 8.270 nan 0.000 0.442 132 K N -0.414 119.908 120.400 -0.130 0.000 2.362 132 K HA -0.108 4.248 4.320 0.061 0.000 0.200 132 K C 1.571 178.065 176.600 -0.176 0.000 1.046 132 K CA 1.008 57.208 56.287 -0.145 0.000 0.952 132 K CB 0.149 32.542 32.500 -0.180 0.000 0.753 132 K HN 0.016 nan 8.250 nan 0.000 0.466 133 R N 0.176 120.534 120.500 -0.236 0.000 2.334 133 R HA 0.205 4.582 4.340 0.061 0.000 0.216 133 R C -0.200 176.052 176.300 -0.079 0.000 0.905 133 R CA -0.055 55.916 56.100 -0.215 0.000 1.064 133 R CB 0.274 30.343 30.300 -0.385 0.000 1.046 133 R HN 0.002 nan 8.270 nan 0.000 0.508 134 L N 3.282 124.483 121.223 -0.037 0.000 2.410 134 L HA 0.211 4.587 4.340 0.061 0.000 0.273 134 L C -1.743 175.149 176.870 0.036 0.000 1.144 134 L CA -1.568 53.297 54.840 0.042 0.000 0.863 134 L CB 0.357 42.453 42.059 0.061 0.000 1.140 134 L HN -0.035 nan 8.230 nan 0.000 0.463 135 P HA 0.374 nan 4.420 nan 0.000 0.279 135 P C -2.638 174.709 177.300 0.078 0.000 1.276 135 P CA -1.937 61.167 63.100 0.007 0.000 0.801 135 P CB -0.076 31.560 31.700 -0.107 0.000 1.127 136 P HA 0.099 nan 4.420 nan 0.000 0.267 136 P C 0.961 178.350 177.300 0.147 0.000 1.200 136 P CA 1.322 64.470 63.100 0.080 0.000 0.772 136 P CB -0.239 31.492 31.700 0.052 0.000 0.855 137 G N 1.051 109.929 108.800 0.130 0.000 2.179 137 G HA2 -0.199 3.797 3.960 0.061 0.000 0.260 137 G HA3 -0.199 3.797 3.960 0.061 0.000 0.260 137 G C 0.476 175.471 174.900 0.158 0.000 0.977 137 G CA 0.006 45.193 45.100 0.144 0.000 0.641 137 G HN 0.859 nan 8.290 nan 0.000 0.533 138 A N 1.305 124.255 122.820 0.216 0.000 2.498 138 A HA 0.603 4.959 4.320 0.061 0.000 0.239 138 A C -0.436 177.146 177.584 -0.004 0.000 1.068 138 A CA -0.078 52.018 52.037 0.098 0.000 0.766 138 A CB 0.121 19.252 19.000 0.218 0.000 1.003 138 A HN 0.381 nan 8.150 nan 0.000 0.497 139 P HA 0.254 nan 4.420 nan 0.000 0.271 139 P C 0.001 177.290 177.300 -0.017 0.000 1.233 139 P CA 0.057 63.128 63.100 -0.049 0.000 0.789 139 P CB 0.359 32.013 31.700 -0.077 0.000 0.951 140 A N 1.380 124.192 122.820 -0.012 0.000 2.567 140 A HA 0.332 4.688 4.320 0.061 0.000 0.240 140 A C 1.232 178.814 177.584 -0.003 0.000 1.053 140 A CA 0.507 52.541 52.037 -0.004 0.000 0.755 140 A CB -1.417 17.581 19.000 -0.004 0.000 0.978 140 A HN 0.930 nan 8.150 nan 0.000 0.507 141 A N 1.136 123.958 122.820 0.003 0.000 2.783 141 A HA 0.001 4.357 4.320 0.061 0.000 0.292 141 A C 1.565 179.156 177.584 0.012 0.000 1.495 141 A CA 1.396 53.437 52.037 0.007 0.000 0.787 141 A CB -1.848 17.156 19.000 0.006 0.000 1.017 141 A HN 2.499 nan 8.150 nan 0.000 0.516 142 A N 0.070 122.898 122.820 0.012 0.000 2.067 142 A HA -0.002 4.355 4.320 0.061 0.000 0.219 142 A C 1.919 179.526 177.584 0.038 0.000 1.158 142 A CA 1.627 53.672 52.037 0.013 0.000 0.661 142 A CB -0.298 18.710 19.000 0.014 0.000 0.801 142 A HN 1.112 nan 8.150 nan 0.000 0.452 143 E N 0.527 120.752 120.200 0.042 0.000 2.208 143 E HA -0.108 4.278 4.350 0.061 0.000 0.193 143 E C 1.784 178.431 176.600 0.079 0.000 0.988 143 E CA 0.808 57.244 56.400 0.059 0.000 0.828 143 E CB -0.521 29.199 29.700 0.033 0.000 0.763 143 E HN 0.618 nan 8.360 nan 0.000 0.478 144 L N 0.193 121.451 121.223 0.059 0.000 2.044 144 L HA -0.121 4.256 4.340 0.061 0.000 0.205 144 L C 2.678 179.610 176.870 0.103 0.000 1.075 144 L CA 0.618 55.507 54.840 0.081 0.000 0.747 144 L CB -0.466 41.621 42.059 0.047 0.000 0.903 144 L HN 0.159 nan 8.230 nan 0.000 0.435 145 L N 0.089 121.349 121.223 0.062 0.000 2.046 145 L HA -0.199 4.178 4.340 0.061 0.000 0.208 145 L C 2.278 179.182 176.870 0.057 0.000 1.077 145 L CA 1.785 56.651 54.840 0.044 0.000 0.747 145 L CB -0.547 41.521 42.059 0.015 0.000 0.896 145 L HN 0.115 nan 8.230 nan 0.000 0.432 146 L N -1.545 119.724 121.223 0.077 0.000 2.072 146 L HA -0.209 4.168 4.340 0.061 0.000 0.205 146 L C 2.586 179.518 176.870 0.104 0.000 1.079 146 L CA 1.327 56.217 54.840 0.083 0.000 0.752 146 L CB -0.675 41.448 42.059 0.106 0.000 0.906 146 L HN 0.403 nan 8.230 nan 0.000 0.436 147 H N -0.310 118.788 119.070 0.045 0.000 2.319 147 H HA -0.160 4.435 4.556 0.065 0.000 0.299 147 H C 2.399 177.746 175.328 0.033 0.000 1.092 147 H CA 1.939 58.013 56.048 0.043 0.000 1.302 147 H CB 0.066 29.855 29.762 0.044 0.000 1.373 147 H HN 0.132 nan 8.280 nan 0.000 0.497 148 S N -0.683 115.029 115.700 0.020 0.000 2.359 148 S HA -0.180 4.327 4.470 0.061 0.000 0.224 148 S C 2.391 176.959 174.600 -0.053 0.000 1.035 148 S CA 1.281 59.463 58.200 -0.031 0.000 1.018 148 S CB -0.509 62.711 63.200 0.033 0.000 0.876 148 S HN 0.282 nan 8.310 nan 0.000 0.448 149 V N 1.892 121.792 119.914 -0.023 0.000 2.332 149 V HA -0.192 3.965 4.120 0.061 0.000 0.248 149 V C 2.014 178.088 176.094 -0.033 0.000 1.055 149 V CA 1.592 63.880 62.300 -0.020 0.000 1.038 149 V CB -0.638 31.180 31.823 -0.009 0.000 0.651 149 V HN 0.449 nan 8.190 nan 0.000 0.450 150 I N 0.082 120.615 120.570 -0.062 0.000 2.163 150 I HA -0.203 4.004 4.170 0.061 0.000 0.240 150 I C 2.679 178.743 176.117 -0.089 0.000 1.081 150 I CA 1.460 62.717 61.300 -0.072 0.000 1.353 150 I CB -0.626 37.323 38.000 -0.086 0.000 1.054 150 I HN 0.282 nan 8.210 nan 0.000 0.407 151 A N 0.839 123.559 122.820 -0.167 0.000 1.877 151 A HA -0.143 4.213 4.320 0.061 0.000 0.216 151 A C 2.396 179.956 177.584 -0.040 0.000 1.186 151 A CA 2.099 54.057 52.037 -0.131 0.000 0.620 151 A CB -1.427 17.446 19.000 -0.212 0.000 0.822 151 A HN 0.477 nan 8.150 nan 0.000 0.443 152 G N -1.050 107.735 108.800 -0.024 0.000 2.408 152 G HA2 0.148 4.144 3.960 0.061 0.000 0.215 152 G HA3 0.148 4.144 3.960 0.061 0.000 0.215 152 G C 1.699 176.640 174.900 0.069 0.000 1.156 152 G CA 1.159 46.272 45.100 0.023 0.000 0.793 152 G HN 0.768 nan 8.290 nan 0.000 0.535 153 A N 0.556 123.418 122.820 0.070 0.000 1.933 153 A HA -0.003 4.353 4.320 0.061 0.000 0.218 153 A C 2.505 180.233 177.584 0.241 0.000 1.175 153 A CA 2.382 54.519 52.037 0.168 0.000 0.628 153 A CB -0.898 18.151 19.000 0.081 0.000 0.814 153 A HN 0.275 nan 8.150 nan 0.000 0.444 154 T N -0.297 114.330 114.554 0.120 0.000 2.684 154 T HA -0.184 4.203 4.350 0.061 0.000 0.267 154 T C 2.123 176.917 174.700 0.157 0.000 1.036 154 T CA 2.211 64.374 62.100 0.104 0.000 1.148 154 T CB -0.390 68.486 68.868 0.013 0.000 0.863 154 T HN 0.406 nan 8.240 nan 0.000 0.436 155 M N 0.849 120.515 119.600 0.109 0.000 2.213 155 M HA -0.050 4.467 4.480 0.061 0.000 0.263 155 M C 2.460 178.823 176.300 0.106 0.000 1.062 155 M CA 1.147 56.506 55.300 0.098 0.000 1.105 155 M CB -1.305 31.334 32.600 0.065 0.000 1.385 155 M HN 0.415 nan 8.290 nan 0.000 0.417 156 Q N -1.646 118.233 119.800 0.132 0.000 2.124 156 Q HA -0.239 4.137 4.340 0.061 0.000 0.202 156 Q C 1.981 177.990 176.000 0.015 0.000 0.977 156 Q CA 2.163 58.028 55.803 0.102 0.000 0.850 156 Q CB -0.147 28.729 28.738 0.229 0.000 0.901 156 Q HN 0.854 nan 8.270 nan 0.000 0.429 157 W N -0.219 120.947 121.300 -0.222 0.000 2.576 157 W HA 0.119 4.818 4.660 0.065 0.000 0.270 157 W C 1.932 178.361 176.519 -0.151 0.000 1.255 157 W CA 0.997 58.148 57.345 -0.323 0.000 1.314 157 W CB -0.040 29.248 29.460 -0.286 0.000 1.101 157 W HN 0.160 nan 8.180 nan 0.000 0.595 158 A N -0.070 122.918 122.820 0.281 0.000 1.917 158 A HA -0.213 4.143 4.320 0.061 0.000 0.219 158 A C 1.908 179.433 177.584 -0.099 0.000 1.182 158 A CA 2.451 54.560 52.037 0.120 0.000 0.633 158 A CB -1.069 18.019 19.000 0.147 0.000 0.819 158 A HN 0.183 nan 8.150 nan 0.000 0.448 159 V N -0.413 119.446 119.914 -0.093 0.000 2.331 159 V HA -0.020 4.137 4.120 0.061 0.000 0.242 159 V C 0.756 176.737 176.094 -0.189 0.000 1.034 159 V CA 1.725 63.958 62.300 -0.112 0.000 1.027 159 V CB -0.298 31.489 31.823 -0.060 0.000 0.667 159 V HN 0.556 nan 8.190 nan 0.000 0.457 160 D N 0.080 120.341 120.400 -0.233 0.000 2.434 160 D HA 0.311 4.988 4.640 0.061 0.000 0.275 160 D C -2.582 173.443 176.300 -0.458 0.000 1.172 160 D CA -2.126 51.714 54.000 -0.267 0.000 0.916 160 D CB 1.221 41.926 40.800 -0.159 0.000 1.041 160 D HN 0.213 nan 8.370 nan 0.000 0.501 161 P HA 0.348 nan 4.420 nan 0.000 0.274 161 P C -0.792 176.179 177.300 -0.548 0.000 1.264 161 P CA -0.110 62.286 63.100 -1.174 0.000 0.795 161 P CB 0.562 31.398 31.700 -1.440 0.000 1.064 162 D N -1.722 118.484 120.400 -0.324 0.000 3.169 162 D HA 0.361 5.038 4.640 0.061 0.000 0.120 162 D C -0.314 176.133 176.300 0.245 0.000 0.897 162 D CA 1.115 55.112 54.000 -0.006 0.000 1.845 162 D CB -0.914 39.889 40.800 0.005 0.000 1.457 162 D HN 0.749 nan 8.370 nan 0.000 0.873 163 G N 1.956 110.902 108.800 0.243 0.000 2.685 163 G HA2 -0.009 3.988 3.960 0.061 0.000 0.387 163 G HA3 -0.009 3.988 3.960 0.061 0.000 0.387 163 G C -0.628 174.506 174.900 0.390 0.000 1.324 163 G CA -0.618 44.639 45.100 0.261 0.000 0.878 163 G HN 0.352 nan 8.290 nan 0.000 0.527 164 E N -0.208 120.125 120.200 0.222 0.000 2.390 164 E HA 0.261 4.647 4.350 0.061 0.000 0.261 164 E C 1.575 178.096 176.600 -0.130 0.000 1.076 164 E CA -0.298 56.163 56.400 0.101 0.000 0.905 164 E CB 1.245 30.951 29.700 0.010 0.000 0.984 164 E HN 0.742 nan 8.360 nan 0.000 0.427 165 L N 3.117 123.926 121.223 -0.691 0.000 1.989 165 L HA -0.207 4.169 4.340 0.061 0.000 0.211 165 L C 1.971 178.537 176.870 -0.508 0.000 1.071 165 L CA 2.770 56.818 54.840 -1.321 0.000 0.749 165 L CB -0.997 40.157 42.059 -1.507 0.000 0.890 165 L HN 0.633 nan 8.230 nan 0.000 0.431 166 A N -0.799 121.825 122.820 -0.328 0.000 1.978 166 A HA -0.222 4.134 4.320 0.061 0.000 0.220 166 A C 1.937 179.470 177.584 -0.086 0.000 1.170 166 A CA 1.860 53.789 52.037 -0.180 0.000 0.636 166 A CB -0.910 17.995 19.000 -0.157 0.000 0.810 166 A HN 0.611 nan 8.150 nan 0.000 0.448 167 D N -1.264 119.108 120.400 -0.047 0.000 2.097 167 D HA -0.155 4.522 4.640 0.061 0.000 0.195 167 D C 1.723 178.058 176.300 0.059 0.000 0.989 167 D CA 1.802 55.820 54.000 0.030 0.000 0.827 167 D CB -0.637 40.200 40.800 0.061 0.000 0.966 167 D HN 0.752 nan 8.370 nan 0.000 0.456 168 H N 0.431 119.496 119.070 -0.009 0.000 2.352 168 H HA -0.070 4.522 4.556 0.060 0.000 0.299 168 H C 1.893 177.234 175.328 0.020 0.000 1.097 168 H CA 1.595 57.677 56.048 0.056 0.000 1.311 168 H CB -0.120 29.745 29.762 0.171 0.000 1.377 168 H HN -0.071 nan 8.280 nan 0.000 0.504 169 V N 0.302 120.201 119.914 -0.025 0.000 2.283 169 V HA -0.183 3.973 4.120 0.061 0.000 0.243 169 V C 2.628 178.706 176.094 -0.026 0.000 1.039 169 V CA 1.657 63.929 62.300 -0.047 0.000 1.016 169 V CB -0.569 31.225 31.823 -0.048 0.000 0.650 169 V HN 0.379 nan 8.190 nan 0.000 0.449 170 L N 0.396 121.630 121.223 0.019 0.000 2.079 170 L HA -0.174 4.203 4.340 0.061 0.000 0.210 170 L C 2.731 179.690 176.870 0.148 0.000 1.081 170 L CA 1.506 56.435 54.840 0.147 0.000 0.752 170 L CB -0.882 41.273 42.059 0.160 0.000 0.896 170 L HN 0.356 nan 8.230 nan 0.000 0.433 171 A N -0.348 122.502 122.820 0.050 0.000 1.883 171 A HA -0.290 4.067 4.320 0.061 0.000 0.217 171 A C 2.270 179.828 177.584 -0.043 0.000 1.186 171 A CA 1.900 53.941 52.037 0.006 0.000 0.624 171 A CB -0.507 18.474 19.000 -0.032 0.000 0.822 171 A HN 0.493 nan 8.150 nan 0.000 0.444 172 Q N -0.856 118.895 119.800 -0.081 0.000 2.119 172 Q HA -0.033 4.344 4.340 0.061 0.000 0.201 172 Q C 2.070 178.035 176.000 -0.058 0.000 0.972 172 Q CA 1.208 56.959 55.803 -0.086 0.000 0.847 172 Q CB -0.224 28.445 28.738 -0.114 0.000 0.903 172 Q HN 0.743 nan 8.270 nan 0.000 0.433 173 I N 0.427 120.993 120.570 -0.008 0.000 2.142 173 I HA -0.307 3.900 4.170 0.061 0.000 0.240 173 I C 2.402 178.463 176.117 -0.095 0.000 1.078 173 I CA 1.013 62.331 61.300 0.030 0.000 1.343 173 I CB -0.410 37.679 38.000 0.147 0.000 1.046 173 I HN 0.188 nan 8.210 nan 0.000 0.405 174 A N 0.725 123.433 122.820 -0.186 0.000 1.917 174 A HA -0.282 4.074 4.320 0.061 0.000 0.219 174 A C 2.494 179.871 177.584 -0.344 0.000 1.182 174 A CA 2.233 53.918 52.037 -0.588 0.000 0.633 174 A CB -0.973 17.681 19.000 -0.575 0.000 0.819 174 A HN 0.494 nan 8.150 nan 0.000 0.448 175 A N -0.724 121.987 122.820 -0.181 0.000 1.933 175 A HA -0.061 4.296 4.320 0.061 0.000 0.218 175 A C 2.141 179.652 177.584 -0.120 0.000 1.175 175 A CA 1.676 53.641 52.037 -0.120 0.000 0.628 175 A CB -0.509 18.445 19.000 -0.077 0.000 0.814 175 A HN 0.757 nan 8.150 nan 0.000 0.444 176 I N -0.594 119.898 120.570 -0.129 0.000 2.406 176 I HA -0.102 4.105 4.170 0.061 0.000 0.249 176 I C 2.055 178.073 176.117 -0.165 0.000 1.122 176 I CA 0.895 62.123 61.300 -0.119 0.000 1.431 176 I CB -0.112 37.837 38.000 -0.086 0.000 1.087 176 I HN 0.305 nan 8.210 nan 0.000 0.424 177 L N -0.130 120.946 121.223 -0.244 0.000 2.043 177 L HA -0.327 4.050 4.340 0.061 0.000 0.212 177 L C 2.632 179.389 176.870 -0.189 0.000 1.075 177 L CA 1.599 56.233 54.840 -0.343 0.000 0.752 177 L CB -1.071 40.444 42.059 -0.907 0.000 0.891 177 L HN 0.398 nan 8.230 nan 0.000 0.432 178 C N -0.336 118.888 119.300 -0.127 0.000 2.435 178 C HA -0.088 4.409 4.460 0.061 0.000 0.279 178 C C 2.709 177.720 174.990 0.034 0.000 1.321 178 C CA 0.346 59.422 59.018 0.096 0.000 1.752 178 C CB -0.738 27.043 27.740 0.067 0.000 1.959 178 C HN 0.439 nan 8.230 nan 0.000 0.500 179 L N -0.309 120.880 121.223 -0.057 0.000 2.109 179 L HA -0.095 4.282 4.340 0.061 0.000 0.207 179 L C 2.537 179.313 176.870 -0.157 0.000 1.086 179 L CA 1.327 56.119 54.840 -0.080 0.000 0.760 179 L CB -0.513 41.497 42.059 -0.082 0.000 0.910 179 L HN 0.350 nan 8.230 nan 0.000 0.437 180 M N -1.167 118.259 119.600 -0.290 0.000 2.288 180 M HA -0.026 4.490 4.480 0.061 0.000 0.266 180 M C -0.172 175.594 176.300 -0.891 0.000 1.072 180 M CA 1.371 56.297 55.300 -0.623 0.000 1.132 180 M CB 0.290 32.330 32.600 -0.934 0.000 1.386 180 M HN 0.027 nan 8.290 nan 0.000 0.432 181 F N 0.130 120.114 119.950 0.058 0.000 2.550 181 F HA 0.336 4.898 4.527 0.059 0.000 0.348 181 F C -1.864 174.020 175.800 0.141 0.000 1.219 181 F CA -2.540 55.530 58.000 0.117 0.000 1.203 181 F CB -0.004 39.103 39.000 0.180 0.000 1.436 181 F HN -0.098 nan 8.300 nan 0.000 0.541 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