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 3kee_1_B DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTMR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.052 176.117 -0.108 0.000 1.063 3 I CA 0.000 61.197 61.300 -0.171 0.000 1.566 3 I CB 0.000 37.813 38.000 -0.311 0.000 1.214 4 T N 1.514 116.044 114.554 -0.039 0.000 2.926 4 T HA 1.023 5.374 4.350 0.002 0.000 0.289 4 T C -0.388 174.338 174.700 0.043 0.000 1.054 4 T CA -0.878 61.227 62.100 0.008 0.000 1.015 4 T CB 2.543 71.426 68.868 0.025 0.000 1.167 4 T HN 0.792 nan 8.240 nan 0.000 0.526 5 A N 1.067 123.932 122.820 0.075 0.000 2.549 5 A HA 0.782 5.103 4.320 0.002 0.000 0.297 5 A C -1.584 176.099 177.584 0.164 0.000 1.061 5 A CA -1.168 50.913 52.037 0.073 0.000 0.690 5 A CB 1.168 20.183 19.000 0.025 0.000 1.287 5 A HN 1.261 nan 8.150 nan 0.000 0.402 6 Y N 0.137 120.442 120.300 0.009 0.000 2.492 6 Y HA 0.790 5.341 4.550 0.002 0.000 0.346 6 Y C -0.063 175.843 175.900 0.010 0.000 0.997 6 Y CA -0.610 57.496 58.100 0.010 0.000 1.025 6 Y CB 1.567 40.031 38.460 0.007 0.000 1.263 6 Y HN 0.834 nan 8.280 nan 0.000 0.454 7 S N 2.800 118.564 115.700 0.107 0.000 2.608 7 S HA 0.727 5.198 4.470 0.002 0.000 0.291 7 S C -1.082 173.568 174.600 0.084 0.000 1.146 7 S CA -0.862 57.352 58.200 0.023 0.000 1.043 7 S CB 1.748 64.964 63.200 0.027 0.000 1.037 7 S HN 0.795 nan 8.310 nan 0.000 0.520 8 Q N 0.907 120.722 119.800 0.024 0.000 2.331 8 Q HA 0.384 4.725 4.340 0.002 0.000 0.272 8 Q C -1.329 174.676 176.000 0.009 0.000 1.062 8 Q CA -0.544 55.286 55.803 0.045 0.000 0.806 8 Q CB 2.436 31.207 28.738 0.055 0.000 1.312 8 Q HN 0.775 nan 8.270 nan 0.000 0.431 9 Q N 1.139 120.948 119.800 0.014 0.000 2.267 9 Q HA 0.207 4.548 4.340 0.002 0.000 0.255 9 Q C 0.139 176.135 176.000 -0.007 0.000 0.923 9 Q CA 0.176 55.978 55.803 -0.003 0.000 0.925 9 Q CB 0.933 29.673 28.738 0.003 0.000 1.195 9 Q HN 0.897 nan 8.270 nan 0.000 0.417 10 T N 0.591 115.132 114.554 -0.022 0.000 2.971 10 T HA 0.194 4.545 4.350 0.002 0.000 0.252 10 T C 0.357 175.040 174.700 -0.028 0.000 1.022 10 T CA -0.323 61.763 62.100 -0.023 0.000 0.980 10 T CB 0.242 69.090 68.868 -0.034 0.000 1.044 10 T HN 0.669 nan 8.240 nan 0.000 0.501 11 R N 0.021 120.502 120.500 -0.032 0.000 2.643 11 R HA 0.683 5.024 4.340 0.002 0.000 0.269 11 R C -0.314 175.969 176.300 -0.028 0.000 1.037 11 R CA -0.874 55.207 56.100 -0.031 0.000 0.894 11 R CB 0.903 31.179 30.300 -0.040 0.000 1.238 11 R HN 0.071 nan 8.270 nan 0.000 0.459 12 G N 1.037 109.824 108.800 -0.022 0.000 2.543 12 G HA2 0.287 4.248 3.960 0.002 0.000 0.267 12 G HA3 0.287 4.248 3.960 0.002 0.000 0.267 12 G C 0.416 175.305 174.900 -0.019 0.000 1.406 12 G CA -0.848 44.242 45.100 -0.017 0.000 1.048 12 G HN 0.469 nan 8.290 nan 0.000 0.548 13 L N -1.033 120.182 121.223 -0.013 0.000 1.989 13 L HA -0.070 4.271 4.340 0.002 0.000 0.211 13 L C 2.633 179.495 176.870 -0.014 0.000 1.071 13 L CA 1.481 56.313 54.840 -0.012 0.000 0.749 13 L CB -0.360 41.696 42.059 -0.006 0.000 0.890 13 L HN 0.416 nan 8.230 nan 0.000 0.431 14 L N -0.781 120.434 121.223 -0.013 0.000 2.072 14 L HA 0.048 4.389 4.340 0.002 0.000 0.205 14 L C 2.318 179.177 176.870 -0.019 0.000 1.079 14 L CA 1.963 56.794 54.840 -0.014 0.000 0.752 14 L CB -1.425 40.628 42.059 -0.011 0.000 0.906 14 L HN 0.269 nan 8.230 nan 0.000 0.436 15 G N -1.240 107.546 108.800 -0.022 0.000 2.418 15 G HA2 -0.350 3.611 3.960 0.002 0.000 0.217 15 G HA3 -0.350 3.611 3.960 0.002 0.000 0.217 15 G C 1.870 176.748 174.900 -0.036 0.000 1.158 15 G CA 0.991 46.074 45.100 -0.028 0.000 0.771 15 G HN 0.562 nan 8.290 nan 0.000 0.545 16 C N 0.274 119.552 119.300 -0.037 0.000 2.401 16 C HA -0.033 4.428 4.460 0.002 0.000 0.276 16 C C 2.870 177.836 174.990 -0.040 0.000 1.233 16 C CA 1.131 60.122 59.018 -0.045 0.000 1.753 16 C CB -1.021 26.692 27.740 -0.044 0.000 2.029 16 C HN 0.455 nan 8.230 nan 0.000 0.478 17 I N 0.017 120.570 120.570 -0.029 0.000 2.233 17 I HA -0.079 4.092 4.170 0.002 0.000 0.243 17 I C 2.322 178.425 176.117 -0.024 0.000 1.093 17 I CA 1.088 62.375 61.300 -0.022 0.000 1.380 17 I CB -0.433 37.559 38.000 -0.015 0.000 1.067 17 I HN 0.201 nan 8.210 nan 0.000 0.413 18 I N 0.892 121.447 120.570 -0.024 0.000 2.118 18 I HA -0.324 3.847 4.170 0.002 0.000 0.241 18 I C 2.569 178.668 176.117 -0.031 0.000 1.070 18 I CA 1.957 63.243 61.300 -0.024 0.000 1.327 18 I CB -1.001 36.986 38.000 -0.023 0.000 1.034 18 I HN 0.211 nan 8.210 nan 0.000 0.405 19 T N -1.036 113.495 114.554 -0.040 0.000 2.881 19 T HA -0.166 4.185 4.350 0.002 0.000 0.270 19 T C 2.155 176.822 174.700 -0.056 0.000 1.068 19 T CA 1.512 63.581 62.100 -0.052 0.000 1.131 19 T CB -0.373 68.457 68.868 -0.063 0.000 0.871 19 T HN 0.247 nan 8.240 nan 0.000 0.479 20 S N 0.472 116.144 115.700 -0.048 0.000 2.382 20 S HA -0.034 4.437 4.470 0.002 0.000 0.228 20 S C 1.783 176.364 174.600 -0.031 0.000 1.027 20 S CA 0.679 58.854 58.200 -0.041 0.000 0.991 20 S CB -0.246 62.938 63.200 -0.028 0.000 0.823 20 S HN 0.176 nan 8.310 nan 0.000 0.469 21 L N 1.115 122.322 121.223 -0.027 0.000 2.127 21 L HA 0.063 4.404 4.340 0.002 0.000 0.203 21 L C 2.845 179.702 176.870 -0.021 0.000 1.080 21 L CA 2.071 56.900 54.840 -0.019 0.000 0.768 21 L CB -1.767 40.282 42.059 -0.016 0.000 0.924 21 L HN 0.504 nan 8.230 nan 0.000 0.444 22 T N -4.064 110.473 114.554 -0.027 0.000 2.978 22 T HA 0.125 4.476 4.350 0.002 0.000 0.262 22 T C 1.598 176.276 174.700 -0.035 0.000 1.063 22 T CA 0.791 62.874 62.100 -0.028 0.000 1.140 22 T CB -0.219 68.631 68.868 -0.030 0.000 0.886 22 T HN 0.390 nan 8.240 nan 0.000 0.470 23 G N 1.824 110.596 108.800 -0.047 0.000 2.168 23 G HA2 -0.309 3.652 3.960 0.002 0.000 0.263 23 G HA3 -0.309 3.652 3.960 0.002 0.000 0.263 23 G C 0.136 174.993 174.900 -0.072 0.000 0.977 23 G CA 0.289 45.351 45.100 -0.063 0.000 0.659 23 G HN 0.906 nan 8.290 nan 0.000 0.533 24 R N 0.424 120.887 120.500 -0.061 0.000 2.265 24 R HA 0.528 4.869 4.340 0.002 0.000 0.328 24 R C -1.730 174.532 176.300 -0.064 0.000 0.969 24 R CA -0.592 55.473 56.100 -0.059 0.000 0.832 24 R CB 0.861 31.135 30.300 -0.044 0.000 1.139 24 R HN 0.039 nan 8.270 nan 0.000 0.457 25 D N 4.039 124.395 120.400 -0.074 0.000 2.420 25 D HA 0.168 4.809 4.640 0.002 0.000 0.255 25 D C 0.105 176.367 176.300 -0.065 0.000 1.185 25 D CA -0.458 53.497 54.000 -0.076 0.000 0.904 25 D CB 1.361 42.101 40.800 -0.101 0.000 1.102 25 D HN 0.452 nan 8.370 nan 0.000 0.534 26 K N 1.679 122.048 120.400 -0.051 0.000 2.288 26 K HA 0.040 4.361 4.320 0.002 0.000 0.201 26 K C 0.385 176.960 176.600 -0.042 0.000 1.048 26 K CA 0.092 56.353 56.287 -0.043 0.000 0.956 26 K CB -0.158 32.322 32.500 -0.034 0.000 0.746 26 K HN 0.508 nan 8.250 nan 0.000 0.461 27 N N 2.319 120.991 118.700 -0.047 0.000 2.292 27 N HA -0.130 4.611 4.740 0.002 0.000 0.242 27 N C 0.115 175.599 175.510 -0.044 0.000 1.243 27 N CA 0.252 53.276 53.050 -0.044 0.000 0.851 27 N CB 0.312 38.770 38.487 -0.049 0.000 1.093 27 N HN 0.145 nan 8.380 nan 0.000 0.450 28 Q N 2.177 121.956 119.800 -0.035 0.000 2.293 28 Q HA 0.157 4.498 4.340 0.002 0.000 0.263 28 Q C -0.911 175.066 176.000 -0.038 0.000 1.002 28 Q CA -0.592 55.192 55.803 -0.032 0.000 0.910 28 Q CB 0.673 29.398 28.738 -0.022 0.000 1.185 28 Q HN 0.288 nan 8.270 nan 0.000 0.401 29 V N 4.226 124.115 119.914 -0.042 0.000 2.649 29 V HA 0.354 4.475 4.120 0.002 0.000 0.292 29 V C -0.178 175.895 176.094 -0.035 0.000 1.055 29 V CA -0.055 62.218 62.300 -0.046 0.000 1.023 29 V CB 1.252 33.045 31.823 -0.050 0.000 0.992 29 V HN 0.895 nan 8.190 nan 0.000 0.480 30 E N 1.176 121.353 120.200 -0.039 0.000 2.401 30 E HA 0.609 4.960 4.350 0.002 0.000 0.280 30 E C -0.199 176.372 176.600 -0.048 0.000 1.039 30 E CA -0.266 56.113 56.400 -0.035 0.000 0.814 30 E CB 2.182 31.864 29.700 -0.031 0.000 1.275 30 E HN 1.218 nan 8.360 nan 0.000 0.448 31 G N 1.008 109.781 108.800 -0.045 0.000 2.712 31 G HA2 -0.211 3.750 3.960 0.002 0.000 0.683 31 G HA3 -0.211 3.750 3.960 0.002 0.000 0.683 31 G C -0.052 174.828 174.900 -0.034 0.000 1.320 31 G CA -0.006 45.058 45.100 -0.060 0.000 0.847 31 G HN 0.528 nan 8.290 nan 0.000 0.553 32 E N -1.325 118.857 120.200 -0.030 0.000 2.140 32 E HA 0.263 4.614 4.350 0.002 0.000 0.191 32 E C 1.219 177.828 176.600 0.014 0.000 0.973 32 E CA 1.180 57.581 56.400 0.002 0.000 0.829 32 E CB 0.289 29.995 29.700 0.010 0.000 0.781 32 E HN 0.599 nan 8.360 nan 0.000 0.466 33 V N 2.809 122.716 119.914 -0.011 0.000 2.357 33 V HA 0.242 4.363 4.120 0.002 0.000 0.284 33 V C -0.484 175.592 176.094 -0.029 0.000 1.018 33 V CA -0.916 61.384 62.300 -0.000 0.000 0.841 33 V CB 1.308 33.129 31.823 -0.004 0.000 0.991 33 V HN 0.049 nan 8.190 nan 0.000 0.437 34 Q N 3.231 123.019 119.800 -0.020 0.000 2.243 34 Q HA 0.515 4.856 4.340 0.002 0.000 0.252 34 Q C -0.395 175.558 176.000 -0.077 0.000 0.909 34 Q CA -0.573 55.195 55.803 -0.059 0.000 0.922 34 Q CB 1.991 30.686 28.738 -0.072 0.000 1.215 34 Q HN 0.532 nan 8.270 nan 0.000 0.427 35 V N 2.892 122.744 119.914 -0.104 0.000 2.461 35 V HA 0.426 4.547 4.120 0.002 0.000 0.275 35 V C 0.344 176.316 176.094 -0.202 0.000 1.047 35 V CA -0.618 61.601 62.300 -0.136 0.000 0.955 35 V CB 1.024 32.783 31.823 -0.107 0.000 0.988 35 V HN 0.584 nan 8.190 nan 0.000 0.471 36 V N 2.204 121.919 119.914 -0.332 0.000 2.914 36 V HA 0.963 5.084 4.120 0.002 0.000 0.314 36 V C -0.322 175.450 176.094 -0.537 0.000 1.084 36 V CA -0.422 61.607 62.300 -0.452 0.000 0.963 36 V CB 2.218 33.714 31.823 -0.546 0.000 1.025 36 V HN 0.768 nan 8.190 nan 0.000 0.432 37 S N 1.499 116.985 115.700 -0.358 0.000 2.540 37 S HA 0.781 5.252 4.470 0.002 0.000 0.275 37 S C -0.056 174.479 174.600 -0.107 0.000 1.123 37 S CA -0.216 57.852 58.200 -0.221 0.000 0.907 37 S CB 1.962 65.090 63.200 -0.120 0.000 1.081 37 S HN 1.360 nan 8.310 nan 0.000 0.476 38 T N -0.780 113.780 114.554 0.011 0.000 2.888 38 T HA 0.734 5.085 4.350 0.002 0.000 0.283 38 T C 1.419 176.136 174.700 0.028 0.000 1.013 38 T CA -0.147 61.983 62.100 0.049 0.000 0.938 38 T CB 0.453 69.396 68.868 0.126 0.000 1.298 38 T HN 0.599 nan 8.240 nan 0.000 0.580 39 A N 0.214 123.050 122.820 0.027 0.000 1.968 39 A HA 0.086 4.407 4.320 0.002 0.000 0.217 39 A C 2.350 179.951 177.584 0.027 0.000 1.169 39 A CA 1.895 53.943 52.037 0.018 0.000 0.638 39 A CB -1.381 17.628 19.000 0.014 0.000 0.812 39 A HN 1.034 nan 8.150 nan 0.000 0.446 40 T N -2.952 111.628 114.554 0.043 0.000 2.990 40 T HA 0.282 4.633 4.350 0.002 0.000 0.249 40 T C 0.464 175.203 174.700 0.065 0.000 1.039 40 T CA 0.283 62.409 62.100 0.045 0.000 1.036 40 T CB -0.071 68.820 68.868 0.037 0.000 0.994 40 T HN 0.666 nan 8.240 nan 0.000 0.489 41 Q N -0.042 119.818 119.800 0.101 0.000 2.435 41 Q HA 0.722 5.063 4.340 0.002 0.000 0.282 41 Q C -1.628 174.499 176.000 0.211 0.000 1.020 41 Q CA -0.957 54.936 55.803 0.150 0.000 0.820 41 Q CB 1.932 30.762 28.738 0.154 0.000 1.436 41 Q HN -0.002 nan 8.270 nan 0.000 0.395 42 S N 1.054 116.868 115.700 0.191 0.000 2.503 42 S HA 0.929 5.400 4.470 0.002 0.000 0.301 42 S C -1.299 173.448 174.600 0.245 0.000 1.087 42 S CA -0.365 57.894 58.200 0.099 0.000 1.042 42 S CB 0.584 63.787 63.200 0.005 0.000 1.043 42 S HN 0.559 nan 8.310 nan 0.000 0.489 43 F N 1.332 121.268 119.950 -0.023 0.000 3.630 43 F HA 0.673 5.201 4.527 0.001 0.000 0.329 43 F C -1.926 173.868 175.800 -0.010 0.000 1.149 43 F CA -1.300 56.684 58.000 -0.027 0.000 0.876 43 F CB 0.491 39.459 39.000 -0.054 0.000 1.619 43 F HN 0.383 nan 8.300 nan 0.000 0.515 44 L N 1.019 122.370 121.223 0.212 0.000 2.323 44 L HA 0.936 5.277 4.340 0.002 0.000 0.265 44 L C -0.795 176.199 176.870 0.207 0.000 1.012 44 L CA -1.258 53.647 54.840 0.109 0.000 0.820 44 L CB 1.917 44.051 42.059 0.126 0.000 1.334 44 L HN 0.980 nan 8.230 nan 0.000 0.427 45 A N 0.393 123.299 122.820 0.142 0.000 2.455 45 A HA 0.772 5.093 4.320 0.002 0.000 0.300 45 A C -0.916 176.776 177.584 0.179 0.000 1.040 45 A CA -0.387 51.786 52.037 0.226 0.000 0.697 45 A CB 1.880 21.042 19.000 0.269 0.000 1.265 45 A HN 0.555 nan 8.150 nan 0.000 0.407 46 T N 1.551 116.244 114.554 0.233 0.000 2.809 46 T HA 0.384 4.735 4.350 0.002 0.000 0.284 46 T C -0.481 174.372 174.700 0.255 0.000 0.992 46 T CA -0.168 62.052 62.100 0.199 0.000 0.957 46 T CB 0.529 69.505 68.868 0.179 0.000 0.942 46 T HN 0.717 nan 8.240 nan 0.000 0.439 47 C N 4.255 123.659 119.300 0.174 0.000 2.464 47 C HA 0.571 5.032 4.460 0.002 0.000 0.370 47 C C 0.398 175.503 174.990 0.191 0.000 1.267 47 C CA -0.755 58.362 59.018 0.165 0.000 1.781 47 C CB -1.386 26.407 27.740 0.088 0.000 2.431 47 C HN 0.632 nan 8.230 nan 0.000 0.556 48 V N 5.384 125.477 119.914 0.299 0.000 2.525 48 V HA 0.431 4.552 4.120 0.002 0.000 0.299 48 V C -0.066 176.186 176.094 0.262 0.000 1.034 48 V CA -0.554 61.900 62.300 0.256 0.000 0.863 48 V CB 1.547 33.525 31.823 0.258 0.000 0.999 48 V HN 0.919 nan 8.190 nan 0.000 0.423 49 N N 3.931 122.713 118.700 0.138 0.000 2.740 49 N HA -0.218 4.523 4.740 0.002 0.000 0.248 49 N C 1.159 176.730 175.510 0.102 0.000 1.062 49 N CA 1.633 54.749 53.050 0.110 0.000 0.704 49 N CB -1.001 37.564 38.487 0.129 0.000 0.968 49 N HN 1.590 nan 8.380 nan 0.000 0.547 50 G N -3.017 105.828 108.800 0.076 0.000 2.217 50 G HA2 -0.316 3.645 3.960 0.002 0.000 0.246 50 G HA3 -0.316 3.645 3.960 0.002 0.000 0.246 50 G C -0.017 174.896 174.900 0.022 0.000 0.990 50 G CA 0.317 45.445 45.100 0.048 0.000 0.627 50 G HN 0.498 nan 8.290 nan 0.000 0.522 51 V N 0.761 120.674 119.914 -0.002 0.000 2.435 51 V HA 0.559 4.679 4.120 0.002 0.000 0.290 51 V C 0.764 176.702 176.094 -0.259 0.000 1.030 51 V CA -0.573 61.592 62.300 -0.225 0.000 0.881 51 V CB 1.660 33.147 31.823 -0.560 0.000 0.983 51 V HN 0.462 nan 8.190 nan 0.000 0.445 52 C N 6.604 125.794 119.300 -0.183 0.000 2.322 52 C HA 0.491 4.951 4.460 0.002 0.000 0.343 52 C C -0.390 174.587 174.990 -0.023 0.000 1.190 52 C CA -0.900 58.133 59.018 0.025 0.000 1.704 52 C CB -1.333 26.544 27.740 0.227 0.000 2.293 52 C HN 0.834 nan 8.230 nan 0.000 0.523 53 W N 4.379 125.782 121.300 0.171 0.000 2.469 53 W HA 0.610 5.270 4.660 0.001 0.000 0.320 53 W C 0.590 177.188 176.519 0.132 0.000 1.086 53 W CA -0.240 57.163 57.345 0.097 0.000 1.211 53 W CB 1.519 31.012 29.460 0.054 0.000 1.298 53 W HN 0.580 nan 8.180 nan 0.000 0.525 54 T N 0.555 115.300 114.554 0.320 0.000 2.647 54 T HA 0.539 4.890 4.350 0.002 0.000 0.295 54 T C -1.249 173.527 174.700 0.127 0.000 1.126 54 T CA -0.706 61.552 62.100 0.263 0.000 1.040 54 T CB 0.675 69.799 68.868 0.427 0.000 1.472 54 T HN 0.326 nan 8.240 nan 0.000 0.500 55 V N 2.140 122.050 119.914 -0.007 0.000 2.439 55 V HA 0.477 4.598 4.120 0.002 0.000 0.282 55 V C 1.019 176.997 176.094 -0.193 0.000 1.039 55 V CA -0.540 61.683 62.300 -0.128 0.000 0.913 55 V CB 0.602 32.189 31.823 -0.394 0.000 0.983 55 V HN 0.930 nan 8.190 nan 0.000 0.460 56 Y N 4.679 124.896 120.300 -0.137 0.000 2.256 56 Y HA -0.263 4.288 4.550 0.002 0.000 0.288 56 Y C 2.509 178.332 175.900 -0.130 0.000 1.155 56 Y CA 2.512 60.547 58.100 -0.108 0.000 1.203 56 Y CB -0.218 38.219 38.460 -0.038 0.000 0.980 56 Y HN 0.933 nan 8.280 nan 0.000 0.530 57 H N -2.284 116.711 119.070 -0.125 0.000 2.545 57 H HA 0.035 4.592 4.556 0.002 0.000 0.282 57 H C 1.914 177.015 175.328 -0.378 0.000 1.020 57 H CA 1.125 57.045 56.048 -0.214 0.000 1.243 57 H CB -0.418 29.274 29.762 -0.117 0.000 1.377 57 H HN 0.465 nan 8.280 nan 0.000 0.581 58 G N 0.238 108.469 108.800 -0.948 0.000 2.556 58 G HA2 0.141 4.102 3.960 0.002 0.000 0.209 58 G HA3 0.141 4.102 3.960 0.002 0.000 0.209 58 G C 1.747 176.205 174.900 -0.736 0.000 1.159 58 G CA 0.478 44.775 45.100 -1.338 0.000 0.828 58 G HN 0.536 nan 8.290 nan 0.000 0.553 59 A N -0.093 122.459 122.820 -0.447 0.000 2.147 59 A HA 0.519 4.840 4.320 0.002 0.000 0.211 59 A C 1.948 179.451 177.584 -0.135 0.000 1.160 59 A CA 1.380 53.434 52.037 0.029 0.000 0.781 59 A CB -0.635 18.531 19.000 0.276 0.000 0.842 59 A HN 1.532 nan 8.150 nan 0.000 0.475 60 G N -0.338 108.158 108.800 -0.507 0.000 2.627 60 G HA2 -0.351 3.610 3.960 0.002 0.000 0.312 60 G HA3 -0.351 3.610 3.960 0.002 0.000 0.312 60 G C 1.086 175.767 174.900 -0.364 0.000 1.299 60 G CA 0.663 45.294 45.100 -0.782 0.000 0.989 60 G HN 0.738 nan 8.290 nan 0.000 0.547 61 S N 0.934 116.585 115.700 -0.081 0.000 2.575 61 S HA 0.187 4.658 4.470 0.002 0.000 0.215 61 S C 1.162 175.828 174.600 0.110 0.000 0.966 61 S CA 0.726 58.982 58.200 0.094 0.000 0.911 61 S CB -0.237 63.033 63.200 0.117 0.000 0.780 61 S HN 0.516 nan 8.310 nan 0.000 0.514 62 K N 2.387 122.863 120.400 0.127 0.000 2.397 62 K HA 0.046 4.367 4.320 0.002 0.000 0.265 62 K C 0.659 177.461 176.600 0.337 0.000 0.982 62 K CA 0.340 56.741 56.287 0.190 0.000 0.931 62 K CB 0.092 32.702 32.500 0.184 0.000 0.943 62 K HN 0.301 nan 8.250 nan 0.000 0.501 63 T N -0.867 113.823 114.554 0.227 0.000 2.882 63 T HA 0.313 4.664 4.350 0.002 0.000 0.287 63 T C -0.120 174.562 174.700 -0.029 0.000 1.014 63 T CA -0.994 61.227 62.100 0.202 0.000 1.049 63 T CB 0.749 69.655 68.868 0.063 0.000 1.001 63 T HN 0.302 nan 8.240 nan 0.000 0.525 64 L N 1.853 122.818 121.223 -0.430 0.000 2.289 64 L HA 0.646 4.987 4.340 0.002 0.000 0.285 64 L C 0.315 176.940 176.870 -0.408 0.000 1.049 64 L CA -0.616 53.744 54.840 -0.799 0.000 0.804 64 L CB 0.537 41.635 42.059 -1.602 0.000 1.195 64 L HN 0.986 nan 8.230 nan 0.000 0.428 65 A N 3.890 126.518 122.820 -0.320 0.000 2.491 65 A HA 0.575 4.896 4.320 0.002 0.000 0.261 65 A C 0.400 177.863 177.584 -0.202 0.000 1.101 65 A CA 0.526 52.441 52.037 -0.204 0.000 0.772 65 A CB -0.703 18.201 19.000 -0.160 0.000 1.043 65 A HN 0.920 nan 8.150 nan 0.000 0.501 66 G N 1.916 110.626 108.800 -0.150 0.000 2.714 66 G HA2 0.600 4.561 3.960 0.002 0.000 0.292 66 G HA3 0.600 4.561 3.960 0.002 0.000 0.292 66 G C -2.271 172.576 174.900 -0.088 0.000 1.308 66 G CA -1.298 43.726 45.100 -0.127 0.000 0.964 66 G HN 0.297 nan 8.290 nan 0.000 0.484 67 P HA 0.002 nan 4.420 nan 0.000 0.218 67 P C 1.144 178.417 177.300 -0.046 0.000 1.149 67 P CA 1.200 64.267 63.100 -0.055 0.000 0.817 67 P CB 0.293 31.965 31.700 -0.046 0.000 0.785 68 K N -0.907 119.466 120.400 -0.045 0.000 2.410 68 K HA 0.393 4.714 4.320 0.002 0.000 0.200 68 K C 0.676 177.254 176.600 -0.036 0.000 1.023 68 K CA 0.111 56.376 56.287 -0.035 0.000 1.149 68 K CB 0.193 32.675 32.500 -0.030 0.000 0.859 68 K HN 0.150 nan 8.250 nan 0.000 0.514 69 G N 2.125 110.898 108.800 -0.045 0.000 2.498 69 G HA2 -0.149 3.812 3.960 0.002 0.000 0.651 69 G HA3 -0.149 3.812 3.960 0.002 0.000 0.651 69 G C -3.036 171.830 174.900 -0.056 0.000 1.284 69 G CA -1.296 43.778 45.100 -0.044 0.000 0.950 69 G HN -0.103 nan 8.290 nan 0.000 0.511 70 P HA 0.384 nan 4.420 nan 0.000 0.268 70 P C -0.051 177.220 177.300 -0.048 0.000 1.205 70 P CA 0.195 63.259 63.100 -0.060 0.000 0.771 70 P CB 0.494 32.175 31.700 -0.033 0.000 0.858 71 I N 2.135 122.659 120.570 -0.076 0.000 2.331 71 I HA 0.164 4.335 4.170 0.002 0.000 0.292 71 I C 0.962 177.145 176.117 0.110 0.000 0.998 71 I CA -0.341 60.947 61.300 -0.021 0.000 1.267 71 I CB 1.009 38.953 38.000 -0.094 0.000 1.386 71 I HN 0.177 nan 8.210 nan 0.000 0.476 72 T N 5.668 120.293 114.554 0.117 0.000 2.913 72 T HA 0.124 4.475 4.350 0.002 0.000 0.297 72 T C 0.081 174.901 174.700 0.199 0.000 1.029 72 T CA -0.494 61.691 62.100 0.142 0.000 1.104 72 T CB 0.554 69.448 68.868 0.045 0.000 0.964 72 T HN 0.492 nan 8.240 nan 0.000 0.532 73 Q N 2.387 122.265 119.800 0.129 0.000 2.300 73 Q HA 0.092 4.433 4.340 0.002 0.000 0.280 73 Q C 1.175 177.049 176.000 -0.209 0.000 1.033 73 Q CA 0.139 55.856 55.803 -0.144 0.000 0.903 73 Q CB 0.540 29.138 28.738 -0.233 0.000 1.195 73 Q HN 0.666 nan 8.270 nan 0.000 0.386 74 M N 1.633 121.008 119.600 -0.376 0.000 2.287 74 M HA 0.012 4.493 4.480 0.002 0.000 0.266 74 M C -0.376 175.395 176.300 -0.882 0.000 1.079 74 M CA 1.185 56.058 55.300 -0.712 0.000 1.146 74 M CB 0.334 32.258 32.600 -1.128 0.000 1.374 74 M HN 0.502 nan 8.290 nan 0.000 0.435 75 Y N -0.223 119.981 120.300 -0.161 0.000 2.442 75 Y HA 0.403 4.954 4.550 0.002 0.000 0.344 75 Y C -0.429 175.417 175.900 -0.090 0.000 0.976 75 Y CA -1.239 56.811 58.100 -0.083 0.000 1.040 75 Y CB 1.599 40.048 38.460 -0.019 0.000 1.228 75 Y HN -0.180 nan 8.280 nan 0.000 0.451 76 T N 2.049 116.663 114.554 0.100 0.000 3.089 76 T HA 0.197 4.548 4.350 0.002 0.000 0.340 76 T C -0.838 173.865 174.700 0.004 0.000 1.008 76 T CA -0.831 61.291 62.100 0.036 0.000 1.096 76 T CB 0.147 69.019 68.868 0.007 0.000 1.024 76 T HN 0.696 nan 8.240 nan 0.000 0.477 77 N N 2.904 121.613 118.700 0.014 0.000 2.817 77 N HA 0.281 5.022 4.740 0.002 0.000 0.234 77 N C 1.669 177.103 175.510 -0.126 0.000 1.066 77 N CA -0.474 52.559 53.050 -0.029 0.000 0.926 77 N CB 0.759 39.262 38.487 0.026 0.000 1.176 77 N HN 0.423 nan 8.380 nan 0.000 0.506 78 V N 0.200 119.961 119.914 -0.255 0.000 2.490 78 V HA -0.184 3.937 4.120 0.002 0.000 0.250 78 V C 1.401 177.389 176.094 -0.176 0.000 1.061 78 V CA 1.466 63.544 62.300 -0.369 0.000 1.064 78 V CB -0.258 31.271 31.823 -0.489 0.000 0.670 78 V HN 0.553 nan 8.190 nan 0.000 0.461 79 D N -0.156 120.175 120.400 -0.116 0.000 2.263 79 D HA -0.133 4.508 4.640 0.002 0.000 0.208 79 D C 2.033 178.300 176.300 -0.054 0.000 0.971 79 D CA 1.368 55.325 54.000 -0.072 0.000 0.867 79 D CB 0.036 40.801 40.800 -0.058 0.000 0.929 79 D HN 0.541 nan 8.370 nan 0.000 0.492 80 Q N 0.094 119.866 119.800 -0.048 0.000 2.281 80 Q HA 0.003 4.344 4.340 0.002 0.000 0.215 80 Q C -0.106 175.896 176.000 0.002 0.000 0.867 80 Q CA 0.067 55.852 55.803 -0.029 0.000 0.940 80 Q CB 0.816 29.533 28.738 -0.036 0.000 1.111 80 Q HN 0.106 nan 8.270 nan 0.000 0.513 81 D N 0.040 120.447 120.400 0.013 0.000 2.835 81 D HA -0.173 4.468 4.640 0.002 0.000 0.230 81 D C -1.157 175.212 176.300 0.115 0.000 1.130 81 D CA 0.325 54.382 54.000 0.096 0.000 0.738 81 D CB -1.010 39.871 40.800 0.135 0.000 1.090 81 D HN 0.182 nan 8.370 nan 0.000 0.433 82 L N 0.714 121.992 121.223 0.092 0.000 2.376 82 L HA 0.633 4.974 4.340 0.002 0.000 0.275 82 L C 0.043 177.012 176.870 0.165 0.000 0.987 82 L CA -0.938 53.982 54.840 0.133 0.000 0.828 82 L CB 1.757 43.877 42.059 0.101 0.000 1.249 82 L HN 0.047 nan 8.230 nan 0.000 0.409 83 V N 1.049 121.045 119.914 0.136 0.000 2.960 83 V HA 1.044 5.165 4.120 0.002 0.000 0.315 83 V C -0.306 175.701 176.094 -0.145 0.000 1.087 83 V CA -0.383 61.903 62.300 -0.024 0.000 0.982 83 V CB 1.887 33.592 31.823 -0.197 0.000 1.039 83 V HN 0.776 nan 8.190 nan 0.000 0.437 84 G N 2.095 110.668 108.800 -0.379 0.000 2.682 84 G HA2 0.628 4.589 3.960 0.002 0.000 0.300 84 G HA3 0.628 4.589 3.960 0.002 0.000 0.300 84 G C -1.543 173.001 174.900 -0.593 0.000 1.391 84 G CA -0.635 44.081 45.100 -0.641 0.000 0.990 84 G HN 0.763 nan 8.290 nan 0.000 0.501 85 W N 0.634 121.807 121.300 -0.212 0.000 2.689 85 W HA 0.417 5.077 4.660 0.002 0.000 0.340 85 W C -0.076 176.334 176.519 -0.182 0.000 1.060 85 W CA -1.101 56.146 57.345 -0.163 0.000 1.218 85 W CB 1.903 31.300 29.460 -0.105 0.000 1.410 85 W HN 0.451 nan 8.180 nan 0.000 0.528 86 Q N 1.969 121.818 119.800 0.083 0.000 2.275 86 Q HA 0.232 4.573 4.340 0.002 0.000 0.293 86 Q C 0.105 176.132 176.000 0.045 0.000 1.129 86 Q CA 0.295 56.120 55.803 0.037 0.000 0.971 86 Q CB 0.332 29.081 28.738 0.018 0.000 1.098 86 Q HN 0.379 nan 8.270 nan 0.000 0.386 87 A N 6.717 129.551 122.820 0.023 0.000 2.540 87 A HA 0.334 4.655 4.320 0.002 0.000 0.239 87 A C -2.029 175.551 177.584 -0.006 0.000 1.061 87 A CA -1.053 50.993 52.037 0.015 0.000 0.758 87 A CB -0.390 18.620 19.000 0.017 0.000 0.991 87 A HN 0.695 nan 8.150 nan 0.000 0.502 88 P HA 0.217 nan 4.420 nan 0.000 0.269 88 P C -2.516 174.768 177.300 -0.026 0.000 1.209 88 P CA -1.000 62.076 63.100 -0.039 0.000 0.776 88 P CB -0.408 31.253 31.700 -0.066 0.000 0.876 89 P HA -0.020 nan 4.420 nan 0.000 0.259 89 P C 1.058 178.347 177.300 -0.019 0.000 1.163 89 P CA 1.437 64.527 63.100 -0.016 0.000 0.760 89 P CB -0.182 31.508 31.700 -0.017 0.000 0.762 90 G N 2.210 111.002 108.800 -0.013 0.000 2.436 90 G HA2 -0.130 3.831 3.960 0.002 0.000 0.204 90 G HA3 -0.130 3.831 3.960 0.002 0.000 0.204 90 G C 0.355 175.247 174.900 -0.014 0.000 1.026 90 G CA -0.030 45.062 45.100 -0.015 0.000 0.658 90 G HN 0.824 nan 8.290 nan 0.000 0.499 91 A N 1.192 124.004 122.820 -0.014 0.000 2.546 91 A HA 0.553 4.874 4.320 0.002 0.000 0.243 91 A C 0.703 178.288 177.584 0.000 0.000 1.063 91 A CA 0.535 52.567 52.037 -0.009 0.000 0.757 91 A CB 0.029 19.027 19.000 -0.004 0.000 0.991 91 A HN 0.504 nan 8.150 nan 0.000 0.503 92 R N 2.757 123.257 120.500 0.000 0.000 2.210 92 R HA 0.247 4.588 4.340 0.002 0.000 0.338 92 R C -0.315 175.996 176.300 0.017 0.000 1.062 92 R CA -0.008 56.096 56.100 0.006 0.000 0.902 92 R CB 0.551 30.852 30.300 0.002 0.000 1.050 92 R HN 0.777 nan 8.270 nan 0.000 0.461 93 S N 3.710 119.423 115.700 0.023 0.000 2.565 93 S HA 0.205 4.676 4.470 0.002 0.000 0.276 93 S C 0.508 175.121 174.600 0.021 0.000 1.326 93 S CA -0.583 57.640 58.200 0.039 0.000 1.045 93 S CB 0.735 63.964 63.200 0.048 0.000 0.918 93 S HN 0.396 nan 8.310 nan 0.000 0.505 94 L N 2.129 123.370 121.223 0.030 0.000 2.464 94 L HA 0.295 4.636 4.340 0.002 0.000 0.264 94 L C 1.159 177.992 176.870 -0.062 0.000 1.199 94 L CA -0.300 54.536 54.840 -0.006 0.000 0.818 94 L CB 0.384 42.456 42.059 0.022 0.000 1.102 94 L HN 0.603 nan 8.230 nan 0.000 0.473 95 T N 0.465 114.898 114.554 -0.201 0.000 2.829 95 T HA 0.443 4.794 4.350 0.002 0.000 0.282 95 T C -2.536 172.009 174.700 -0.259 0.000 0.990 95 T CA -2.113 59.814 62.100 -0.287 0.000 1.028 95 T CB 1.603 70.228 68.868 -0.406 0.000 0.951 95 T HN 0.200 nan 8.240 nan 0.000 0.460 96 P HA 0.061 nan 4.420 nan 0.000 0.261 96 P C 0.117 177.433 177.300 0.028 0.000 1.173 96 P CA -0.382 62.696 63.100 -0.037 0.000 0.760 96 P CB 0.046 31.731 31.700 -0.025 0.000 0.783 97 C N 4.021 123.373 119.300 0.086 0.000 2.632 97 C HA 0.229 4.690 4.460 0.002 0.000 0.415 97 C C 1.830 176.872 174.990 0.087 0.000 1.332 97 C CA 0.937 60.040 59.018 0.141 0.000 1.874 97 C CB -1.039 26.756 27.740 0.092 0.000 2.596 97 C HN 0.799 nan 8.230 nan 0.000 0.590 98 T N 1.401 116.014 114.554 0.098 0.000 2.955 98 T HA 0.095 4.446 4.350 0.002 0.000 0.251 98 T C 0.741 175.466 174.700 0.042 0.000 1.002 98 T CA 0.445 62.581 62.100 0.060 0.000 0.970 98 T CB -0.953 67.951 68.868 0.060 0.000 1.091 98 T HN 1.106 nan 8.240 nan 0.000 0.495 99 C N 3.233 122.555 119.300 0.036 0.000 2.638 99 C HA 0.698 5.159 4.460 0.002 0.000 0.410 99 C C 1.578 176.579 174.990 0.019 0.000 1.404 99 C CA -0.837 58.191 59.018 0.017 0.000 1.651 99 C CB -1.218 26.521 27.740 -0.001 0.000 2.495 99 C HN 0.551 nan 8.230 nan 0.000 0.606 100 G N 4.352 113.162 108.800 0.017 0.000 3.197 100 G HA2 0.323 4.284 3.960 0.002 0.000 0.257 100 G HA3 0.323 4.284 3.960 0.002 0.000 0.257 100 G C 0.435 175.345 174.900 0.016 0.000 0.835 100 G CA -0.014 45.098 45.100 0.020 0.000 2.001 100 G HN 0.984 nan 8.290 nan 0.000 0.625 101 S N 0.005 115.713 115.700 0.014 0.000 2.564 101 S HA 0.283 4.754 4.470 0.002 0.000 0.278 101 S C 1.402 176.006 174.600 0.005 0.000 1.333 101 S CA -0.446 57.760 58.200 0.009 0.000 1.048 101 S CB 0.961 64.168 63.200 0.011 0.000 0.900 101 S HN 0.256 nan 8.310 nan 0.000 0.505 102 S N 2.879 118.578 115.700 -0.002 0.000 2.597 102 S HA 0.168 4.639 4.470 0.002 0.000 0.224 102 S C -0.546 174.025 174.600 -0.049 0.000 0.955 102 S CA -0.271 57.922 58.200 -0.010 0.000 0.933 102 S CB -0.084 63.114 63.200 -0.003 0.000 0.788 102 S HN 0.710 nan 8.310 nan 0.000 0.488 103 D N 2.020 122.388 120.400 -0.053 0.000 2.456 103 D HA 0.381 5.022 4.640 0.002 0.000 0.219 103 D C -0.532 175.656 176.300 -0.187 0.000 1.126 103 D CA 0.062 53.996 54.000 -0.110 0.000 0.890 103 D CB 0.436 41.239 40.800 0.005 0.000 1.025 103 D HN 0.196 nan 8.370 nan 0.000 0.511 104 L N 2.040 123.041 121.223 -0.369 0.000 2.313 104 L HA 0.573 4.914 4.340 0.002 0.000 0.268 104 L C -0.890 175.551 176.870 -0.714 0.000 1.010 104 L CA -1.142 53.491 54.840 -0.345 0.000 0.814 104 L CB 1.277 43.194 42.059 -0.236 0.000 1.304 104 L HN 0.255 nan 8.230 nan 0.000 0.441 105 Y N 1.398 121.649 120.300 -0.081 0.000 2.331 105 Y HA 0.409 4.960 4.550 0.001 0.000 0.326 105 Y C -0.491 175.357 175.900 -0.087 0.000 1.020 105 Y CA -0.587 57.474 58.100 -0.064 0.000 1.136 105 Y CB 2.011 40.448 38.460 -0.038 0.000 1.157 105 Y HN 0.291 nan 8.280 nan 0.000 0.444 106 L N 4.672 125.894 121.223 -0.001 0.000 2.292 106 L HA 0.758 5.099 4.340 0.002 0.000 0.284 106 L C -1.121 175.754 176.870 0.007 0.000 1.065 106 L CA -0.428 54.374 54.840 -0.064 0.000 0.806 106 L CB 0.889 42.831 42.059 -0.194 0.000 1.175 106 L HN 0.400 nan 8.230 nan 0.000 0.431 107 V N 4.217 124.139 119.914 0.013 0.000 2.398 107 V HA 0.516 4.637 4.120 0.002 0.000 0.286 107 V C 0.564 176.676 176.094 0.030 0.000 1.026 107 V CA -0.188 62.132 62.300 0.033 0.000 0.868 107 V CB 1.236 33.079 31.823 0.034 0.000 0.982 107 V HN 0.950 nan 8.190 nan 0.000 0.443 108 T N 1.976 116.539 114.554 0.015 0.000 2.912 108 T HA 0.355 4.706 4.350 0.002 0.000 0.280 108 T C 1.231 175.890 174.700 -0.068 0.000 0.989 108 T CA -0.359 61.732 62.100 -0.014 0.000 0.995 108 T CB 1.055 69.877 68.868 -0.077 0.000 1.077 108 T HN 0.746 nan 8.240 nan 0.000 0.531 109 R N -0.064 120.340 120.500 -0.160 0.000 2.200 109 R HA -0.104 4.237 4.340 0.002 0.000 0.234 109 R C 1.127 177.244 176.300 -0.305 0.000 1.127 109 R CA 1.506 57.459 56.100 -0.246 0.000 0.989 109 R CB -0.743 29.369 30.300 -0.314 0.000 0.869 109 R HN 0.717 nan 8.270 nan 0.000 0.459 110 H N 0.220 119.259 119.070 -0.051 0.000 2.524 110 H HA 0.363 4.920 4.556 0.002 0.000 0.280 110 H C 0.833 176.146 175.328 -0.025 0.000 1.018 110 H CA 0.257 56.275 56.048 -0.050 0.000 1.165 110 H CB 0.685 30.391 29.762 -0.093 0.000 1.411 110 H HN 0.429 nan 8.280 nan 0.000 0.569 111 A N 0.883 123.728 122.820 0.041 0.000 2.860 111 A HA -0.205 4.116 4.320 0.002 0.000 0.267 111 A C -0.106 177.517 177.584 0.066 0.000 1.421 111 A CA 0.748 52.813 52.037 0.048 0.000 0.831 111 A CB -1.870 17.168 19.000 0.063 0.000 1.041 111 A HN 0.404 nan 8.150 nan 0.000 0.623 112 D N 0.100 120.539 120.400 0.066 0.000 2.351 112 D HA 0.388 5.029 4.640 0.002 0.000 0.251 112 D C 0.537 176.891 176.300 0.090 0.000 1.137 112 D CA 0.910 54.965 54.000 0.092 0.000 0.879 112 D CB 1.668 42.538 40.800 0.115 0.000 1.181 112 D HN 0.990 nan 8.370 nan 0.000 0.448 113 V N 2.066 122.042 119.914 0.103 0.000 2.398 113 V HA 0.620 4.741 4.120 0.002 0.000 0.286 113 V C -0.185 176.011 176.094 0.171 0.000 1.026 113 V CA -0.689 61.683 62.300 0.120 0.000 0.868 113 V CB 1.026 32.901 31.823 0.087 0.000 0.982 113 V HN 0.444 nan 8.190 nan 0.000 0.443 114 I N 3.346 124.014 120.570 0.163 0.000 2.498 114 I HA 0.770 4.941 4.170 0.002 0.000 0.290 114 I C -2.876 173.268 176.117 0.046 0.000 1.032 114 I CA -2.731 58.645 61.300 0.126 0.000 1.073 114 I CB 2.309 40.379 38.000 0.118 0.000 1.251 114 I HN 0.361 nan 8.210 nan 0.000 0.426 115 P HA 0.219 nan 4.420 nan 0.000 0.271 115 P C -0.691 176.478 177.300 -0.218 0.000 1.216 115 P CA -0.166 62.788 63.100 -0.244 0.000 0.776 115 P CB 1.236 32.859 31.700 -0.129 0.000 0.881 116 V N 2.209 121.943 119.914 -0.301 0.000 2.932 116 V HA 0.605 4.726 4.120 0.002 0.000 0.307 116 V C -1.196 174.791 176.094 -0.179 0.000 1.147 116 V CA -0.944 61.248 62.300 -0.180 0.000 0.951 116 V CB 2.612 34.355 31.823 -0.134 0.000 1.031 116 V HN 0.279 nan 8.190 nan 0.000 0.426 117 R N 3.455 123.896 120.500 -0.098 0.000 2.255 117 R HA 0.457 4.798 4.340 0.002 0.000 0.326 117 R C -0.050 176.242 176.300 -0.013 0.000 0.986 117 R CA -0.651 55.408 56.100 -0.069 0.000 0.847 117 R CB 1.373 31.643 30.300 -0.050 0.000 1.111 117 R HN 0.985 nan 8.270 nan 0.000 0.452 118 R N 3.126 123.629 120.500 0.004 0.000 2.489 118 R HA 0.038 4.379 4.340 0.002 0.000 0.287 118 R C 0.458 176.787 176.300 0.048 0.000 1.053 118 R CA 0.257 56.402 56.100 0.075 0.000 1.036 118 R CB 0.591 30.942 30.300 0.085 0.000 0.966 118 R HN 0.495 nan 8.270 nan 0.000 0.432 119 R N 2.441 122.972 120.500 0.052 0.000 2.394 119 R HA 0.246 4.587 4.340 0.002 0.000 0.220 119 R C 0.399 176.699 176.300 -0.001 0.000 0.887 119 R CA 0.516 56.625 56.100 0.016 0.000 1.034 119 R CB 1.600 31.903 30.300 0.005 0.000 1.179 119 R HN 0.819 nan 8.270 nan 0.000 0.561 120 G N -0.275 108.522 108.800 -0.005 0.000 2.650 120 G HA2 0.104 4.065 3.960 0.002 0.000 0.310 120 G HA3 0.104 4.065 3.960 0.002 0.000 0.310 120 G C -0.632 174.245 174.900 -0.038 0.000 1.270 120 G CA -0.431 44.650 45.100 -0.032 0.000 0.810 120 G HN -0.189 nan 8.290 nan 0.000 0.493 121 D N -0.235 120.122 120.400 -0.072 0.000 2.133 121 D HA -0.074 4.567 4.640 0.002 0.000 0.195 121 D C 2.302 178.472 176.300 -0.216 0.000 0.997 121 D CA 2.467 56.425 54.000 -0.071 0.000 0.840 121 D CB 0.161 40.915 40.800 -0.077 0.000 0.947 121 D HN 0.401 nan 8.370 nan 0.000 0.452 122 S N -1.799 113.600 115.700 -0.500 0.000 2.937 122 S HA 0.349 4.820 4.470 0.002 0.000 0.252 122 S C 0.320 174.114 174.600 -1.343 0.000 1.022 122 S CA -0.718 56.796 58.200 -1.143 0.000 1.079 122 S CB 0.790 63.651 63.200 -0.566 0.000 1.035 122 S HN -0.048 nan 8.310 nan 0.000 0.594 123 R N 0.125 120.178 120.500 -0.744 0.000 2.686 123 R HA 0.743 5.084 4.340 0.002 0.000 0.283 123 R C -0.686 175.647 176.300 0.055 0.000 0.978 123 R CA -0.569 55.370 56.100 -0.267 0.000 0.897 123 R CB 2.155 32.367 30.300 -0.146 0.000 1.192 123 R HN 0.301 nan 8.270 nan 0.000 0.457 124 G N 0.318 109.213 108.800 0.157 0.000 2.746 124 G HA2 0.371 4.332 3.960 0.002 0.000 0.297 124 G HA3 0.371 4.332 3.960 0.002 0.000 0.297 124 G C -1.123 173.819 174.900 0.069 0.000 1.426 124 G CA -0.568 44.625 45.100 0.155 0.000 0.989 124 G HN 0.484 nan 8.290 nan 0.000 0.520 125 S N 1.679 117.394 115.700 0.024 0.000 2.489 125 S HA 0.693 5.164 4.470 0.002 0.000 0.291 125 S C 0.142 174.728 174.600 -0.023 0.000 1.151 125 S CA -0.739 57.463 58.200 0.003 0.000 1.082 125 S CB 1.121 64.319 63.200 -0.003 0.000 1.019 125 S HN 0.572 nan 8.310 nan 0.000 0.492 126 L N 3.571 124.779 121.223 -0.026 0.000 2.426 126 L HA 0.187 4.528 4.340 0.002 0.000 0.271 126 L C 1.547 178.391 176.870 -0.044 0.000 1.169 126 L CA -0.647 54.165 54.840 -0.045 0.000 0.836 126 L CB 0.238 42.271 42.059 -0.043 0.000 1.112 126 L HN 0.734 nan 8.230 nan 0.000 0.465 127 L N 0.859 122.050 121.223 -0.052 0.000 2.141 127 L HA -0.029 4.312 4.340 0.002 0.000 0.209 127 L C 0.484 177.331 176.870 -0.039 0.000 1.094 127 L CA 1.014 55.829 54.840 -0.042 0.000 0.763 127 L CB -0.374 41.661 42.059 -0.040 0.000 0.908 127 L HN 0.641 nan 8.230 nan 0.000 0.437 128 S N -0.063 115.607 115.700 -0.050 0.000 2.561 128 S HA 0.450 4.921 4.470 0.002 0.000 0.303 128 S C -2.438 172.121 174.600 -0.069 0.000 1.110 128 S CA -1.295 56.871 58.200 -0.057 0.000 1.034 128 S CB 1.655 64.812 63.200 -0.071 0.000 1.010 128 S HN -0.066 nan 8.310 nan 0.000 0.482 129 P HA 0.104 nan 4.420 nan 0.000 0.264 129 P C -0.677 176.571 177.300 -0.087 0.000 1.179 129 P CA -0.073 62.996 63.100 -0.050 0.000 0.763 129 P CB 0.356 32.036 31.700 -0.033 0.000 0.806 130 R N 2.758 123.212 120.500 -0.077 0.000 2.744 130 R HA 0.489 4.830 4.340 0.002 0.000 0.279 130 R C -2.484 173.803 176.300 -0.023 0.000 0.977 130 R CA -2.630 53.396 56.100 -0.124 0.000 0.906 130 R CB 1.040 31.239 30.300 -0.168 0.000 1.197 130 R HN 0.326 nan 8.270 nan 0.000 0.463 131 P HA -0.012 nan 4.420 nan 0.000 0.268 131 P C 1.040 178.415 177.300 0.125 0.000 1.205 131 P CA -0.110 63.027 63.100 0.062 0.000 0.771 131 P CB 0.831 32.577 31.700 0.077 0.000 0.858 132 V N 3.010 122.993 119.914 0.114 0.000 2.370 132 V HA -0.319 3.802 4.120 0.002 0.000 0.252 132 V C 2.684 178.886 176.094 0.179 0.000 1.068 132 V CA 3.003 65.388 62.300 0.141 0.000 1.061 132 V CB -1.389 30.494 31.823 0.101 0.000 0.656 132 V HN 0.777 nan 8.190 nan 0.000 0.455 133 S N -0.914 114.885 115.700 0.164 0.000 2.402 133 S HA -0.341 4.130 4.470 0.002 0.000 0.233 133 S C 1.932 176.670 174.600 0.229 0.000 1.030 133 S CA 2.087 60.388 58.200 0.169 0.000 1.003 133 S CB -0.873 62.411 63.200 0.140 0.000 0.813 133 S HN 0.728 nan 8.310 nan 0.000 0.477 134 Y N 1.127 121.502 120.300 0.125 0.000 2.352 134 Y HA 0.095 4.646 4.550 0.002 0.000 0.292 134 Y C 1.798 177.810 175.900 0.187 0.000 1.136 134 Y CA 0.992 59.183 58.100 0.152 0.000 1.227 134 Y CB -0.005 38.519 38.460 0.108 0.000 0.991 134 Y HN 0.213 nan 8.280 nan 0.000 0.545 135 L N 0.182 121.622 121.223 0.362 0.000 2.408 135 L HA 0.069 4.410 4.340 0.002 0.000 0.215 135 L C 0.777 177.835 176.870 0.312 0.000 1.081 135 L CA 0.677 55.742 54.840 0.374 0.000 0.840 135 L CB -1.049 41.307 42.059 0.495 0.000 1.002 135 L HN -0.073 nan 8.230 nan 0.000 0.468 136 K N 1.004 121.534 120.400 0.216 0.000 2.491 136 K HA 0.148 4.469 4.320 0.002 0.000 0.279 136 K C 1.069 177.735 176.600 0.109 0.000 1.026 136 K CA 1.056 57.427 56.287 0.141 0.000 1.070 136 K CB -0.007 32.565 32.500 0.120 0.000 0.887 136 K HN 0.405 nan 8.250 nan 0.000 0.481 137 G N 2.270 111.127 108.800 0.095 0.000 2.157 137 G HA2 -0.233 3.728 3.960 0.002 0.000 0.239 137 G HA3 -0.233 3.728 3.960 0.002 0.000 0.239 137 G C 0.537 175.490 174.900 0.089 0.000 0.982 137 G CA 0.404 45.556 45.100 0.086 0.000 0.650 137 G HN 0.527 nan 8.290 nan 0.000 0.527 138 S N -0.006 115.778 115.700 0.141 0.000 2.559 138 S HA 0.388 4.859 4.470 0.002 0.000 0.226 138 S C 1.142 175.911 174.600 0.281 0.000 1.000 138 S CA 0.577 58.918 58.200 0.235 0.000 0.948 138 S CB 0.630 64.028 63.200 0.330 0.000 0.870 138 S HN 1.539 nan 8.310 nan 0.000 0.497 139 S N 1.221 116.912 115.700 -0.015 0.000 2.558 139 S HA 0.432 4.903 4.470 0.002 0.000 0.288 139 S C 1.421 176.079 174.600 0.098 0.000 1.318 139 S CA 0.572 58.684 58.200 -0.147 0.000 1.056 139 S CB 0.508 63.574 63.200 -0.222 0.000 0.853 139 S HN 0.882 nan 8.310 nan 0.000 0.505 140 G N 2.085 110.968 108.800 0.138 0.000 2.225 140 G HA2 -0.118 3.843 3.960 0.002 0.000 0.254 140 G HA3 -0.118 3.843 3.960 0.002 0.000 0.254 140 G C 0.541 175.571 174.900 0.218 0.000 0.988 140 G CA 0.083 45.309 45.100 0.211 0.000 0.625 140 G HN 1.475 nan 8.290 nan 0.000 0.527 141 G N 0.499 109.442 108.800 0.238 0.000 2.537 141 G HA2 0.672 4.633 3.960 0.002 0.000 0.273 141 G HA3 0.672 4.633 3.960 0.002 0.000 0.273 141 G C -2.229 172.764 174.900 0.155 0.000 1.189 141 G CA -0.564 44.648 45.100 0.187 0.000 0.881 141 G HN 0.290 nan 8.290 nan 0.000 0.535 142 P HA 0.409 nan 4.420 nan 0.000 0.286 142 P C -0.889 176.398 177.300 -0.022 0.000 1.261 142 P CA -0.602 62.522 63.100 0.039 0.000 0.821 142 P CB 1.746 33.468 31.700 0.037 0.000 1.013 143 L N 2.828 123.981 121.223 -0.117 0.000 2.322 143 L HA 0.498 4.839 4.340 0.002 0.000 0.279 143 L C -0.044 176.745 176.870 -0.136 0.000 1.036 143 L CA -0.543 54.171 54.840 -0.211 0.000 0.807 143 L CB 0.953 42.694 42.059 -0.531 0.000 1.226 143 L HN 0.208 nan 8.230 nan 0.000 0.433 144 L N 1.975 123.166 121.223 -0.054 0.000 2.409 144 L HA 0.587 4.928 4.340 0.002 0.000 0.262 144 L C -0.238 176.684 176.870 0.086 0.000 0.992 144 L CA -0.533 54.329 54.840 0.036 0.000 0.817 144 L CB 1.816 43.928 42.059 0.088 0.000 1.350 144 L HN 0.842 nan 8.230 nan 0.000 0.411 145 C N 0.755 120.101 119.300 0.076 0.000 2.365 145 C HA 0.617 5.078 4.460 0.002 0.000 0.374 145 C C -1.297 173.765 174.990 0.121 0.000 1.318 145 C CA -1.306 57.763 59.018 0.083 0.000 2.239 145 C CB 0.681 28.438 27.740 0.029 0.000 2.144 145 C HN 0.763 nan 8.230 nan 0.000 0.581 146 P HA 0.003 nan 4.420 nan 0.000 0.226 146 P C 1.368 178.639 177.300 -0.049 0.000 1.153 146 P CA 1.298 64.433 63.100 0.059 0.000 0.777 146 P CB -0.119 31.625 31.700 0.074 0.000 0.794 147 S N -1.286 114.353 115.700 -0.103 0.000 2.562 147 S HA 0.216 4.687 4.470 0.002 0.000 0.221 147 S C 1.625 176.121 174.600 -0.175 0.000 0.975 147 S CA 0.766 58.833 58.200 -0.222 0.000 0.918 147 S CB -0.906 62.014 63.200 -0.468 0.000 0.772 147 S HN 0.341 nan 8.310 nan 0.000 0.531 148 G N 1.615 110.388 108.800 -0.046 0.000 2.147 148 G HA2 -0.226 3.735 3.960 0.002 0.000 0.244 148 G HA3 -0.226 3.735 3.960 0.002 0.000 0.244 148 G C -0.232 174.803 174.900 0.225 0.000 1.005 148 G CA -0.053 45.082 45.100 0.060 0.000 0.713 148 G HN 0.519 nan 8.290 nan 0.000 0.515 149 H N 0.070 119.145 119.070 0.008 0.000 2.482 149 H HA 0.691 5.248 4.556 0.001 0.000 0.344 149 H C 0.796 176.121 175.328 -0.005 0.000 1.151 149 H CA -0.316 55.736 56.048 0.006 0.000 1.300 149 H CB 1.271 31.037 29.762 0.006 0.000 1.494 149 H HN 0.523 nan 8.280 nan 0.000 0.542 150 A N 2.022 124.895 122.820 0.088 0.000 2.404 150 A HA 0.315 4.636 4.320 0.002 0.000 0.273 150 A C 0.821 178.397 177.584 -0.013 0.000 1.144 150 A CA -0.418 51.630 52.037 0.018 0.000 0.806 150 A CB 0.053 19.054 19.000 0.002 0.000 1.080 150 A HN 0.567 nan 8.150 nan 0.000 0.509 151 V N 2.482 122.352 119.914 -0.073 0.000 3.125 151 V HA 0.421 4.542 4.120 0.002 0.000 0.249 151 V C 1.336 177.355 176.094 -0.124 0.000 1.113 151 V CA 1.383 63.620 62.300 -0.104 0.000 1.106 151 V CB -0.480 31.230 31.823 -0.188 0.000 0.768 151 V HN 1.303 nan 8.190 nan 0.000 0.468 152 G N 0.250 108.940 108.800 -0.183 0.000 2.325 152 G HA2 0.453 4.414 3.960 0.002 0.000 0.295 152 G HA3 0.453 4.414 3.960 0.002 0.000 0.295 152 G C -1.900 172.969 174.900 -0.052 0.000 1.274 152 G CA -0.214 44.840 45.100 -0.075 0.000 0.857 152 G HN 0.340 nan 8.290 nan 0.000 0.499 153 I N -2.617 117.997 120.570 0.074 0.000 2.569 153 I HA 0.802 4.973 4.170 0.002 0.000 0.296 153 I C -0.541 175.746 176.117 0.284 0.000 1.028 153 I CA -1.232 60.154 61.300 0.144 0.000 1.082 153 I CB 2.092 40.176 38.000 0.139 0.000 1.264 153 I HN 0.432 nan 8.210 nan 0.000 0.429 154 F N 5.567 125.586 119.950 0.115 0.000 2.572 154 F HA 0.325 4.853 4.527 0.002 0.000 0.370 154 F C 0.932 176.834 175.800 0.170 0.000 1.103 154 F CA -0.065 58.028 58.000 0.155 0.000 1.286 154 F CB 0.750 39.820 39.000 0.116 0.000 1.105 154 F HN 0.783 nan 8.300 nan 0.000 0.583 155 R N 3.072 123.663 120.500 0.152 0.000 2.320 155 R HA 0.613 4.954 4.340 0.002 0.000 0.193 155 R C -0.851 175.357 176.300 -0.154 0.000 0.885 155 R CA 0.617 56.721 56.100 0.007 0.000 1.085 155 R CB 0.537 30.901 30.300 0.107 0.000 1.253 155 R HN 0.705 nan 8.270 nan 0.000 0.636 156 A N 0.079 122.839 122.820 -0.100 0.000 2.610 156 A HA 0.758 5.079 4.320 0.002 0.000 0.291 156 A C -1.760 175.948 177.584 0.207 0.000 1.086 156 A CA -0.383 51.611 52.037 -0.071 0.000 0.677 156 A CB 1.351 20.324 19.000 -0.046 0.000 1.278 156 A HN 0.269 nan 8.150 nan 0.000 0.414 157 A N -0.187 122.743 122.820 0.184 0.000 2.330 157 A HA 0.798 5.119 4.320 0.002 0.000 0.329 157 A C -0.902 176.754 177.584 0.120 0.000 1.135 157 A CA -0.553 51.634 52.037 0.250 0.000 0.817 157 A CB 1.316 20.493 19.000 0.295 0.000 1.269 157 A HN 1.495 nan 8.150 nan 0.000 0.469 158 V N 0.358 120.333 119.914 0.102 0.000 2.459 158 V HA 0.422 4.543 4.120 0.002 0.000 0.295 158 V C -0.385 175.739 176.094 0.049 0.000 1.029 158 V CA -0.453 61.880 62.300 0.055 0.000 0.874 158 V CB 0.967 32.811 31.823 0.036 0.000 0.985 158 V HN 1.015 nan 8.190 nan 0.000 0.438 159 C N 2.774 122.096 119.300 0.035 0.000 2.529 159 C HA 0.764 5.225 4.460 0.002 0.000 0.329 159 C C 0.480 175.481 174.990 0.018 0.000 1.194 159 C CA -0.509 58.527 59.018 0.031 0.000 1.779 159 C CB 1.812 29.571 27.740 0.032 0.000 2.322 159 C HN 0.860 nan 8.230 nan 0.000 0.500 160 T N 2.959 117.522 114.554 0.015 0.000 2.786 160 T HA 0.397 4.748 4.350 0.002 0.000 0.283 160 T C 0.088 174.793 174.700 0.009 0.000 0.992 160 T CA -0.389 61.716 62.100 0.009 0.000 0.954 160 T CB 0.667 69.538 68.868 0.005 0.000 0.934 160 T HN 0.696 nan 8.240 nan 0.000 0.440 161 R N 1.846 122.351 120.500 0.008 0.000 3.525 161 R HA -0.205 4.136 4.340 0.002 0.000 0.276 161 R C 1.179 177.487 176.300 0.013 0.000 1.116 161 R CA 0.936 57.041 56.100 0.009 0.000 0.745 161 R CB -2.358 27.946 30.300 0.007 0.000 1.185 161 R HN 1.440 nan 8.270 nan 0.000 0.454 162 G N -1.706 107.104 108.800 0.016 0.000 2.189 162 G HA2 -0.364 3.597 3.960 0.002 0.000 0.267 162 G HA3 -0.364 3.597 3.960 0.002 0.000 0.267 162 G C 0.207 175.125 174.900 0.029 0.000 0.975 162 G CA 0.732 45.845 45.100 0.023 0.000 0.644 162 G HN 1.077 nan 8.290 nan 0.000 0.537 163 V N -1.889 118.040 119.914 0.025 0.000 2.581 163 V HA 0.918 5.039 4.120 0.002 0.000 0.303 163 V C 0.466 176.579 176.094 0.032 0.000 1.041 163 V CA -0.360 61.957 62.300 0.028 0.000 0.907 163 V CB 1.703 33.535 31.823 0.015 0.000 0.994 163 V HN 1.757 nan 8.190 nan 0.000 0.442 164 A N 4.276 127.123 122.820 0.045 0.000 2.444 164 A HA 0.536 4.857 4.320 0.002 0.000 0.273 164 A C 0.744 178.345 177.584 0.029 0.000 1.136 164 A CA 0.216 52.288 52.037 0.058 0.000 0.799 164 A CB 0.088 19.147 19.000 0.098 0.000 1.081 164 A HN 1.259 nan 8.150 nan 0.000 0.509 165 K N 1.472 121.889 120.400 0.028 0.000 2.380 165 K HA 0.633 4.954 4.320 0.002 0.000 0.198 165 K C 0.197 176.806 176.600 0.014 0.000 1.070 165 K CA 0.747 57.040 56.287 0.011 0.000 1.040 165 K CB 0.542 33.045 32.500 0.005 0.000 0.903 165 K HN 0.827 nan 8.250 nan 0.000 0.549 166 A N 0.310 123.151 122.820 0.035 0.000 2.602 166 A HA 0.727 5.048 4.320 0.002 0.000 0.290 166 A C -1.378 176.256 177.584 0.084 0.000 1.114 166 A CA -0.323 51.739 52.037 0.042 0.000 0.683 166 A CB 1.426 20.447 19.000 0.034 0.000 1.281 166 A HN 0.391 nan 8.150 nan 0.000 0.416 167 V N -1.242 118.737 119.914 0.108 0.000 2.962 167 V HA 0.804 4.925 4.120 0.002 0.000 0.313 167 V C -1.123 175.112 176.094 0.235 0.000 1.099 167 V CA -0.672 61.755 62.300 0.212 0.000 0.971 167 V CB 2.013 33.895 31.823 0.098 0.000 1.028 167 V HN 0.927 nan 8.190 nan 0.000 0.430 168 D N 2.637 123.206 120.400 0.281 0.000 2.256 168 D HA 0.631 5.272 4.640 0.002 0.000 0.246 168 D C -1.252 175.215 176.300 0.278 0.000 1.042 168 D CA -0.222 53.847 54.000 0.115 0.000 0.841 168 D CB 2.083 42.910 40.800 0.045 0.000 1.223 168 D HN 0.651 nan 8.370 nan 0.000 0.470 169 F N 0.428 120.445 119.950 0.112 0.000 2.613 169 F HA 0.492 5.020 4.527 0.001 0.000 0.310 169 F C -1.117 174.703 175.800 0.034 0.000 1.085 169 F CA -1.253 56.810 58.000 0.106 0.000 0.945 169 F CB 0.719 39.785 39.000 0.110 0.000 1.298 169 F HN -0.037 nan 8.300 nan 0.000 0.455 170 V N 3.080 123.146 119.914 0.254 0.000 2.439 170 V HA 0.261 4.382 4.120 0.002 0.000 0.271 170 V C -2.092 174.103 176.094 0.168 0.000 1.040 170 V CA -1.357 61.002 62.300 0.098 0.000 1.002 170 V CB 0.229 32.063 31.823 0.019 0.000 1.000 170 V HN 0.577 nan 8.190 nan 0.000 0.477 171 P HA 0.114 nan 4.420 nan 0.000 0.271 171 P C 0.974 178.263 177.300 -0.019 0.000 1.218 171 P CA -0.082 63.102 63.100 0.141 0.000 0.780 171 P CB 1.030 32.760 31.700 0.049 0.000 0.901 172 V N 2.757 122.655 119.914 -0.026 0.000 2.380 172 V HA -0.275 3.846 4.120 0.002 0.000 0.251 172 V C 2.109 178.120 176.094 -0.138 0.000 1.063 172 V CA 2.278 64.504 62.300 -0.124 0.000 1.055 172 V CB -0.928 30.851 31.823 -0.074 0.000 0.657 172 V HN 0.661 nan 8.190 nan 0.000 0.455 173 E N -0.155 120.000 120.200 -0.076 0.000 2.077 173 E HA -0.228 4.123 4.350 0.002 0.000 0.193 173 E C 2.329 178.865 176.600 -0.106 0.000 0.989 173 E CA 1.720 58.076 56.400 -0.073 0.000 0.800 173 E CB -0.903 28.774 29.700 -0.038 0.000 0.746 173 E HN 0.621 nan 8.360 nan 0.000 0.452 174 S N 0.100 115.729 115.700 -0.118 0.000 2.453 174 S HA -0.040 4.431 4.470 0.002 0.000 0.231 174 S C 2.048 176.501 174.600 -0.245 0.000 1.005 174 S CA 0.629 58.745 58.200 -0.141 0.000 0.949 174 S CB -0.257 62.875 63.200 -0.112 0.000 0.774 174 S HN 0.210 nan 8.310 nan 0.000 0.510 175 M N 0.701 120.071 119.600 -0.384 0.000 2.099 175 M HA -0.007 4.474 4.480 0.002 0.000 0.262 175 M C 2.465 178.491 176.300 -0.456 0.000 1.067 175 M CA 1.389 56.244 55.300 -0.742 0.000 1.124 175 M CB -0.355 31.593 32.600 -1.086 0.000 1.353 175 M HN 0.255 nan 8.290 nan 0.000 0.410 176 E N 0.038 120.087 120.200 -0.251 0.000 2.110 176 E HA -0.142 4.209 4.350 0.002 0.000 0.193 176 E C 1.891 178.439 176.600 -0.087 0.000 0.988 176 E CA 1.446 57.777 56.400 -0.116 0.000 0.804 176 E CB -0.166 29.490 29.700 -0.074 0.000 0.745 176 E HN 0.396 nan 8.360 nan 0.000 0.458 177 T N -0.073 114.426 114.554 -0.093 0.000 2.652 177 T HA -0.185 4.166 4.350 0.002 0.000 0.267 177 T C 1.937 176.612 174.700 -0.042 0.000 1.039 177 T CA 2.458 64.525 62.100 -0.056 0.000 1.153 177 T CB -0.634 68.201 68.868 -0.055 0.000 0.863 177 T HN 0.404 nan 8.240 nan 0.000 0.428 178 T N 1.366 115.882 114.554 -0.063 0.000 2.897 178 T HA -0.051 4.300 4.350 0.002 0.000 0.271 178 T C 1.517 176.182 174.700 -0.058 0.000 1.084 178 T CA 0.858 62.951 62.100 -0.012 0.000 1.123 178 T CB -0.612 68.276 68.868 0.034 0.000 0.865 178 T HN 0.324 nan 8.240 nan 0.000 0.496 179 M N 1.341 120.839 119.600 -0.169 0.000 2.804 179 M HA 0.182 4.663 4.480 0.002 0.000 0.208 179 M C 0.498 176.831 176.300 0.055 0.000 1.109 179 M CA 0.468 55.664 55.300 -0.172 0.000 1.029 179 M CB -0.332 32.202 32.600 -0.111 0.000 1.806 179 M HN 0.243 nan 8.290 nan 0.000 0.491 180 R N 0.000 120.550 120.500 0.084 0.000 2.786 180 R HA 0.000 4.341 4.340 0.002 0.000 0.208 180 R CA 0.000 56.153 56.100 0.088 0.000 0.921 180 R CB 0.000 30.327 30.300 0.044 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535