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 2z1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLGIQGKLA VVTAGSSGLG FASALELARN GARLLLFSRN REKLEAAASR DATA SEQUENCE IASLVSGAQV DIVAGDIREP GDIDRLFEKA RDLGGADILV YSTGGPRPGR DATA SEQUENCE FMELGVEDWD ESYRLLARSA VWVGRRAAEQ MVEKGWGRMV YIGSVTLLRP DATA SEQUENCE WQDLALSNIM RLPVIGVVRT LALELAPHGV TVNAVLPSLI LTDRVRXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXR IPMGRVGKPE ELASVVAFLA SEKASFITGA DATA SEQUENCE VIPVDGGAHI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 D N 2.346 122.781 120.400 0.059 0.000 2.380 2 D HA 0.371 5.011 4.640 -0.001 0.000 0.230 2 D C 0.803 177.134 176.300 0.051 0.000 1.154 2 D CA 0.101 54.127 54.000 0.044 0.000 0.859 2 D CB 0.532 41.348 40.800 0.027 0.000 1.045 2 D HN 0.573 nan 8.370 nan 0.000 0.495 3 L N 3.168 124.422 121.223 0.051 0.000 2.465 3 L HA 0.108 4.448 4.340 -0.001 0.000 0.224 3 L C 1.705 178.593 176.870 0.030 0.000 1.145 3 L CA 0.504 55.373 54.840 0.049 0.000 0.834 3 L CB -0.446 41.645 42.059 0.053 0.000 0.944 3 L HN 0.739 nan 8.230 nan 0.000 0.451 4 G N 1.681 110.486 108.800 0.009 0.000 2.249 4 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.273 4 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.273 4 G C 0.693 175.552 174.900 -0.068 0.000 1.036 4 G CA 0.674 45.757 45.100 -0.027 0.000 0.824 4 G HN 0.654 nan 8.290 nan 0.000 0.504 5 I N -3.076 117.468 120.570 -0.043 0.000 3.974 5 I HA 0.403 4.572 4.170 -0.001 0.000 0.334 5 I C 0.415 176.489 176.117 -0.072 0.000 1.437 5 I CA -0.722 60.538 61.300 -0.067 0.000 1.113 5 I CB 0.108 38.120 38.000 0.020 0.000 1.063 5 I HN 0.038 nan 8.210 nan 0.000 0.400 6 Q N 2.468 122.228 119.800 -0.066 0.000 2.269 6 Q HA 0.326 4.666 4.340 -0.001 0.000 0.300 6 Q C 1.383 177.337 176.000 -0.076 0.000 1.070 6 Q CA 1.556 57.324 55.803 -0.058 0.000 0.957 6 Q CB 0.284 28.993 28.738 -0.048 0.000 1.131 6 Q HN 0.658 nan 8.270 nan 0.000 0.377 7 G N 1.662 110.427 108.800 -0.059 0.000 2.205 7 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.261 7 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.261 7 G C -0.082 174.779 174.900 -0.065 0.000 0.980 7 G CA 0.077 45.142 45.100 -0.059 0.000 0.632 7 G HN 0.456 nan 8.290 nan 0.000 0.533 8 K N -0.212 120.142 120.400 -0.075 0.000 2.202 8 K HA 0.524 4.844 4.320 -0.001 0.000 0.264 8 K C -0.186 176.405 176.600 -0.014 0.000 1.010 8 K CA -0.729 55.520 56.287 -0.062 0.000 0.940 8 K CB 1.564 34.014 32.500 -0.084 0.000 0.983 8 K HN 0.156 nan 8.250 nan 0.000 0.475 9 L N 1.926 123.155 121.223 0.009 0.000 2.265 9 L HA 0.296 4.635 4.340 -0.001 0.000 0.288 9 L C -0.849 176.043 176.870 0.037 0.000 1.058 9 L CA 0.101 54.950 54.840 0.014 0.000 0.809 9 L CB 0.783 42.849 42.059 0.012 0.000 1.179 9 L HN 0.695 nan 8.230 nan 0.000 0.429 10 A N 5.554 128.385 122.820 0.019 0.000 2.260 10 A HA 0.666 4.985 4.320 -0.001 0.000 0.314 10 A C -0.772 176.805 177.584 -0.012 0.000 1.257 10 A CA -0.570 51.479 52.037 0.021 0.000 0.871 10 A CB 0.773 19.782 19.000 0.015 0.000 1.166 10 A HN 0.507 nan 8.150 nan 0.000 0.522 11 V N 3.443 123.348 119.914 -0.016 0.000 2.432 11 V HA 0.393 4.512 4.120 -0.001 0.000 0.275 11 V C -0.227 175.844 176.094 -0.038 0.000 1.043 11 V CA -0.221 62.034 62.300 -0.075 0.000 0.925 11 V CB 1.265 32.987 31.823 -0.167 0.000 0.985 11 V HN 0.596 nan 8.190 nan 0.000 0.466 12 V N 4.403 124.297 119.914 -0.033 0.000 2.447 12 V HA 0.400 4.519 4.120 -0.001 0.000 0.292 12 V C 0.328 176.441 176.094 0.031 0.000 1.021 12 V CA -0.562 61.733 62.300 -0.008 0.000 0.850 12 V CB 2.052 33.866 31.823 -0.015 0.000 1.005 12 V HN 1.005 nan 8.190 nan 0.000 0.426 13 T N 1.633 116.203 114.554 0.027 0.000 2.849 13 T HA 0.592 4.941 4.350 -0.001 0.000 0.284 13 T C 0.856 175.586 174.700 0.050 0.000 1.004 13 T CA 0.219 62.386 62.100 0.112 0.000 1.021 13 T CB 1.450 70.354 68.868 0.060 0.000 1.013 13 T HN 2.192 nan 8.240 nan 0.000 0.527 14 A N 0.442 123.310 122.820 0.080 0.000 2.596 14 A HA -0.081 4.238 4.320 -0.001 0.000 0.300 14 A C 1.421 179.025 177.584 0.033 0.000 1.495 14 A CA 0.866 52.910 52.037 0.012 0.000 0.769 14 A CB -1.998 16.980 19.000 -0.035 0.000 1.047 14 A HN 1.679 nan 8.150 nan 0.000 0.436 15 G N -0.594 108.241 108.800 0.058 0.000 3.088 15 G HA2 0.270 4.229 3.960 -0.001 0.000 0.217 15 G HA3 0.270 4.229 3.960 -0.001 0.000 0.217 15 G C 1.349 176.352 174.900 0.170 0.000 1.159 15 G CA 1.209 46.364 45.100 0.091 0.000 0.760 15 G HN 1.559 nan 8.290 nan 0.000 0.550 16 S N -0.114 115.647 115.700 0.103 0.000 2.496 16 S HA 0.234 4.704 4.470 -0.001 0.000 0.224 16 S C 1.117 175.728 174.600 0.018 0.000 0.996 16 S CA 0.727 58.976 58.200 0.082 0.000 0.927 16 S CB -0.030 63.165 63.200 -0.009 0.000 0.774 16 S HN 0.658 nan 8.310 nan 0.000 0.524 17 S N -1.462 114.271 115.700 0.055 0.000 2.703 17 S HA 0.731 5.200 4.470 -0.001 0.000 0.273 17 S C 0.499 175.147 174.600 0.079 0.000 1.178 17 S CA -0.433 57.757 58.200 -0.017 0.000 0.838 17 S CB 0.569 63.715 63.200 -0.090 0.000 1.178 17 S HN 1.584 nan 8.310 nan 0.000 0.494 18 G N 0.610 109.436 108.800 0.044 0.000 2.564 18 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.273 18 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.273 18 G C 0.552 175.509 174.900 0.095 0.000 1.242 18 G CA 0.286 45.417 45.100 0.051 0.000 0.951 18 G HN 1.305 nan 8.290 nan 0.000 0.564 19 L N 1.437 122.693 121.223 0.055 0.000 2.156 19 L HA 0.119 4.458 4.340 -0.001 0.000 0.208 19 L C 3.250 180.150 176.870 0.050 0.000 1.095 19 L CA 1.596 56.467 54.840 0.052 0.000 0.770 19 L CB -0.976 41.101 42.059 0.030 0.000 0.914 19 L HN 0.770 nan 8.230 nan 0.000 0.439 20 G N 0.204 109.032 108.800 0.046 0.000 2.459 20 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.217 20 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.217 20 G C 1.505 176.437 174.900 0.053 0.000 1.183 20 G CA 0.740 45.860 45.100 0.034 0.000 0.776 20 G HN 0.302 nan 8.290 nan 0.000 0.552 21 F N 2.403 122.344 119.950 -0.015 0.000 2.095 21 F HA -0.014 4.511 4.527 -0.003 0.000 0.298 21 F C 2.846 178.644 175.800 -0.004 0.000 1.104 21 F CA 1.690 59.684 58.000 -0.011 0.000 1.232 21 F CB -0.242 38.749 39.000 -0.014 0.000 0.987 21 F HN 0.233 nan 8.300 nan 0.000 0.475 22 A N -0.617 122.270 122.820 0.111 0.000 1.902 22 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 22 A C 2.338 179.870 177.584 -0.087 0.000 1.181 22 A CA 2.058 54.111 52.037 0.028 0.000 0.623 22 A CB -1.262 17.798 19.000 0.100 0.000 0.818 22 A HN 0.455 nan 8.150 nan 0.000 0.443 23 S N -0.198 115.468 115.700 -0.057 0.000 2.356 23 S HA -0.049 4.421 4.470 -0.001 0.000 0.223 23 S C 2.350 176.887 174.600 -0.106 0.000 1.032 23 S CA 1.232 59.400 58.200 -0.053 0.000 1.005 23 S CB -0.521 62.667 63.200 -0.020 0.000 0.867 23 S HN 0.812 nan 8.310 nan 0.000 0.449 24 A N 1.430 124.147 122.820 -0.172 0.000 1.883 24 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 24 A C 2.141 179.567 177.584 -0.264 0.000 1.186 24 A CA 1.562 53.474 52.037 -0.207 0.000 0.624 24 A CB -0.824 18.033 19.000 -0.239 0.000 0.822 24 A HN 0.415 nan 8.150 nan 0.000 0.444 25 L N -0.121 120.844 121.223 -0.431 0.000 2.012 25 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 25 L C 2.300 179.075 176.870 -0.159 0.000 1.073 25 L CA 2.860 57.494 54.840 -0.343 0.000 0.748 25 L CB -0.711 41.093 42.059 -0.424 0.000 0.891 25 L HN 0.485 nan 8.230 nan 0.000 0.431 26 E N -0.390 119.742 120.200 -0.114 0.000 2.077 26 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 26 E C 2.131 178.709 176.600 -0.036 0.000 0.989 26 E CA 1.764 58.135 56.400 -0.048 0.000 0.800 26 E CB -0.468 29.221 29.700 -0.017 0.000 0.746 26 E HN 0.580 nan 8.360 nan 0.000 0.452 27 L N -0.238 120.957 121.223 -0.048 0.000 2.046 27 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 27 L C 2.506 179.356 176.870 -0.034 0.000 1.077 27 L CA 1.248 56.072 54.840 -0.027 0.000 0.747 27 L CB -0.578 41.465 42.059 -0.026 0.000 0.896 27 L HN 0.218 nan 8.230 nan 0.000 0.432 28 A N 0.061 122.846 122.820 -0.059 0.000 1.933 28 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 28 A C 2.342 179.905 177.584 -0.036 0.000 1.175 28 A CA 1.358 53.364 52.037 -0.052 0.000 0.628 28 A CB -0.476 18.480 19.000 -0.073 0.000 0.814 28 A HN 0.338 nan 8.150 nan 0.000 0.444 29 R N -0.057 120.422 120.500 -0.035 0.000 2.152 29 R HA -0.051 4.288 4.340 -0.001 0.000 0.232 29 R C 0.704 177.000 176.300 -0.007 0.000 1.117 29 R CA 1.207 57.296 56.100 -0.017 0.000 0.981 29 R CB -0.261 30.032 30.300 -0.012 0.000 0.870 29 R HN 0.506 nan 8.270 nan 0.000 0.451 30 N N -0.282 118.415 118.700 -0.006 0.000 2.314 30 N HA 0.033 4.772 4.740 -0.001 0.000 0.200 30 N C 0.605 176.110 175.510 -0.008 0.000 1.135 30 N CA 0.800 53.851 53.050 0.001 0.000 0.835 30 N CB 1.440 39.936 38.487 0.014 0.000 0.989 30 N HN 0.400 nan 8.380 nan 0.000 0.478 31 G N 0.485 109.276 108.800 -0.015 0.000 2.157 31 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.239 31 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.239 31 G C 0.271 175.156 174.900 -0.025 0.000 0.982 31 G CA 0.106 45.194 45.100 -0.020 0.000 0.650 31 G HN 0.541 nan 8.290 nan 0.000 0.527 32 A N 0.278 123.085 122.820 -0.021 0.000 2.462 32 A HA 0.681 5.000 4.320 -0.001 0.000 0.243 32 A C 0.875 178.444 177.584 -0.024 0.000 1.076 32 A CA 0.156 52.181 52.037 -0.020 0.000 0.773 32 A CB 0.258 19.252 19.000 -0.010 0.000 1.010 32 A HN 0.555 nan 8.150 nan 0.000 0.493 33 R N 0.709 121.196 120.500 -0.023 0.000 2.539 33 R HA 0.531 4.870 4.340 -0.001 0.000 0.275 33 R C -0.863 175.424 176.300 -0.022 0.000 1.077 33 R CA -0.134 55.953 56.100 -0.022 0.000 1.097 33 R CB 0.526 30.814 30.300 -0.021 0.000 1.018 33 R HN 0.648 nan 8.270 nan 0.000 0.483 34 L N 2.627 123.835 121.223 -0.026 0.000 2.354 34 L HA 0.503 4.843 4.340 -0.001 0.000 0.269 34 L C -1.138 175.715 176.870 -0.029 0.000 1.005 34 L CA -1.155 53.666 54.840 -0.031 0.000 0.819 34 L CB 1.827 43.862 42.059 -0.041 0.000 1.311 34 L HN 0.331 nan 8.230 nan 0.000 0.423 35 L N 3.988 125.189 121.223 -0.037 0.000 2.372 35 L HA 0.545 4.884 4.340 -0.001 0.000 0.273 35 L C -1.142 175.712 176.870 -0.026 0.000 0.989 35 L CA -0.048 54.767 54.840 -0.041 0.000 0.841 35 L CB 1.331 43.341 42.059 -0.082 0.000 1.225 35 L HN 0.388 nan 8.230 nan 0.000 0.414 36 L N 4.703 125.931 121.223 0.009 0.000 2.325 36 L HA 0.533 4.873 4.340 -0.001 0.000 0.279 36 L C -0.925 176.013 176.870 0.113 0.000 1.054 36 L CA -0.495 54.373 54.840 0.046 0.000 0.804 36 L CB 1.516 43.600 42.059 0.041 0.000 1.200 36 L HN 0.574 nan 8.230 nan 0.000 0.436 37 F N 2.658 122.574 119.950 -0.057 0.000 2.529 37 F HA 0.670 5.196 4.527 -0.002 0.000 0.320 37 F C -0.167 175.612 175.800 -0.034 0.000 1.118 37 F CA -0.063 57.906 58.000 -0.052 0.000 0.915 37 F CB 1.795 40.752 39.000 -0.072 0.000 1.161 37 F HN 0.608 nan 8.300 nan 0.000 0.445 38 S N 4.598 119.992 115.700 -0.510 0.000 2.703 38 S HA 0.381 4.851 4.470 -0.001 0.000 0.273 38 S C 0.127 174.407 174.600 -0.534 0.000 1.178 38 S CA -0.875 57.052 58.200 -0.456 0.000 0.838 38 S CB 1.710 64.805 63.200 -0.176 0.000 1.178 38 S HN 0.717 nan 8.310 nan 0.000 0.494 39 R N 1.298 121.600 120.500 -0.330 0.000 2.075 39 R HA 0.173 4.513 4.340 -0.001 0.000 0.232 39 R C 0.570 176.752 176.300 -0.196 0.000 1.126 39 R CA 1.523 57.466 56.100 -0.260 0.000 0.963 39 R CB -0.411 29.797 30.300 -0.154 0.000 0.858 39 R HN 0.724 nan 8.270 nan 0.000 0.435 40 N N 0.233 118.840 118.700 -0.155 0.000 2.444 40 N HA 0.037 4.776 4.740 -0.001 0.000 0.262 40 N C 0.232 175.685 175.510 -0.096 0.000 0.974 40 N CA -0.143 52.843 53.050 -0.107 0.000 0.933 40 N CB 1.016 39.453 38.487 -0.083 0.000 1.137 40 N HN 0.139 nan 8.380 nan 0.000 0.498 41 R N 3.003 123.455 120.500 -0.081 0.000 2.103 41 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 41 R C 0.756 177.028 176.300 -0.047 0.000 1.142 41 R CA 1.909 57.972 56.100 -0.062 0.000 0.960 41 R CB 0.233 30.506 30.300 -0.046 0.000 0.858 41 R HN 0.563 nan 8.270 nan 0.000 0.439 42 E N 0.407 120.581 120.200 -0.044 0.000 2.047 42 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 42 E C 1.908 178.486 176.600 -0.038 0.000 0.987 42 E CA 1.525 57.904 56.400 -0.036 0.000 0.799 42 E CB 0.023 29.703 29.700 -0.034 0.000 0.752 42 E HN 0.317 nan 8.360 nan 0.000 0.449 43 K N 0.138 120.510 120.400 -0.047 0.000 2.097 43 K HA -0.091 4.229 4.320 -0.001 0.000 0.206 43 K C 2.158 178.736 176.600 -0.038 0.000 1.049 43 K CA 0.840 57.096 56.287 -0.051 0.000 0.933 43 K CB -0.190 32.272 32.500 -0.063 0.000 0.717 43 K HN 0.088 nan 8.250 nan 0.000 0.442 44 L N 1.149 122.350 121.223 -0.038 0.000 1.994 44 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 44 L C 2.291 179.164 176.870 0.004 0.000 1.071 44 L CA 1.478 56.309 54.840 -0.016 0.000 0.745 44 L CB -0.362 41.674 42.059 -0.038 0.000 0.892 44 L HN 0.228 nan 8.230 nan 0.000 0.431 45 E N -0.114 120.081 120.200 -0.008 0.000 2.097 45 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 45 E C 2.212 178.817 176.600 0.008 0.000 1.000 45 E CA 1.299 57.699 56.400 0.000 0.000 0.804 45 E CB -0.233 29.463 29.700 -0.008 0.000 0.740 45 E HN 0.541 nan 8.360 nan 0.000 0.454 46 A N 1.371 124.189 122.820 -0.003 0.000 1.933 46 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 46 A C 2.391 179.984 177.584 0.016 0.000 1.175 46 A CA 1.619 53.653 52.037 -0.006 0.000 0.628 46 A CB -0.591 18.389 19.000 -0.033 0.000 0.814 46 A HN 0.300 nan 8.150 nan 0.000 0.444 47 A N -0.031 122.812 122.820 0.038 0.000 1.902 47 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 47 A C 2.519 180.237 177.584 0.224 0.000 1.181 47 A CA 2.138 54.269 52.037 0.156 0.000 0.623 47 A CB -1.065 18.065 19.000 0.216 0.000 0.818 47 A HN 1.065 nan 8.150 nan 0.000 0.443 48 A N -0.492 122.398 122.820 0.117 0.000 1.883 48 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 48 A C 2.447 180.073 177.584 0.069 0.000 1.186 48 A CA 2.184 54.267 52.037 0.077 0.000 0.624 48 A CB -1.000 18.023 19.000 0.040 0.000 0.822 48 A HN 0.460 nan 8.150 nan 0.000 0.444 49 S N -0.495 115.239 115.700 0.056 0.000 2.370 49 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 49 S C 2.066 176.704 174.600 0.063 0.000 1.033 49 S CA 1.611 59.838 58.200 0.044 0.000 1.011 49 S CB -0.327 62.888 63.200 0.025 0.000 0.852 49 S HN 0.625 nan 8.310 nan 0.000 0.457 50 R N 0.596 121.157 120.500 0.101 0.000 2.073 50 R HA 0.028 4.368 4.340 -0.001 0.000 0.234 50 R C 2.253 178.645 176.300 0.153 0.000 1.134 50 R CA 1.412 57.592 56.100 0.134 0.000 0.952 50 R CB -0.528 29.889 30.300 0.194 0.000 0.850 50 R HN 0.384 nan 8.270 nan 0.000 0.433 51 I N 0.747 121.417 120.570 0.167 0.000 2.208 51 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 51 I C 2.597 178.735 176.117 0.034 0.000 1.097 51 I CA 1.387 62.725 61.300 0.065 0.000 1.363 51 I CB -0.442 37.549 38.000 -0.015 0.000 1.051 51 I HN 0.226 nan 8.210 nan 0.000 0.413 52 A N 0.562 123.404 122.820 0.036 0.000 1.972 52 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 52 A C 2.489 180.087 177.584 0.022 0.000 1.169 52 A CA 2.108 54.157 52.037 0.021 0.000 0.635 52 A CB -0.734 18.277 19.000 0.018 0.000 0.810 52 A HN 0.545 nan 8.150 nan 0.000 0.446 53 S N -0.742 114.978 115.700 0.033 0.000 2.406 53 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 53 S C 1.644 176.262 174.600 0.030 0.000 1.020 53 S CA 1.185 59.402 58.200 0.029 0.000 0.965 53 S CB -0.277 62.942 63.200 0.032 0.000 0.798 53 S HN 0.255 nan 8.310 nan 0.000 0.488 54 L N 1.319 122.565 121.223 0.039 0.000 2.341 54 L HA 0.363 4.703 4.340 -0.001 0.000 0.214 54 L C 0.222 177.102 176.870 0.017 0.000 1.115 54 L CA 0.623 55.483 54.840 0.033 0.000 0.820 54 L CB -0.524 41.564 42.059 0.048 0.000 0.944 54 L HN 0.260 nan 8.230 nan 0.000 0.452 55 V N -0.418 119.502 119.914 0.011 0.000 2.398 55 V HA 0.228 4.347 4.120 -0.001 0.000 0.282 55 V C 0.429 176.523 176.094 0.001 0.000 1.014 55 V CA -0.659 61.642 62.300 0.001 0.000 0.838 55 V CB 1.553 33.369 31.823 -0.011 0.000 1.018 55 V HN 0.108 nan 8.190 nan 0.000 0.432 56 S N 3.601 119.302 115.700 0.001 0.000 2.544 56 S HA 0.389 4.859 4.470 -0.001 0.000 0.290 56 S C 1.427 176.026 174.600 -0.003 0.000 1.276 56 S CA 1.296 59.496 58.200 0.001 0.000 1.075 56 S CB 0.144 63.345 63.200 0.001 0.000 0.849 56 S HN 1.922 nan 8.310 nan 0.000 0.494 57 G N 2.943 111.741 108.800 -0.003 0.000 2.179 57 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.260 57 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.260 57 G C 0.289 175.185 174.900 -0.008 0.000 0.977 57 G CA 0.110 45.207 45.100 -0.006 0.000 0.641 57 G HN 1.459 nan 8.290 nan 0.000 0.533 58 A N -0.000 122.815 122.820 -0.008 0.000 2.540 58 A HA 0.518 4.838 4.320 -0.001 0.000 0.239 58 A C 0.579 178.156 177.584 -0.011 0.000 1.061 58 A CA 0.736 52.765 52.037 -0.013 0.000 0.758 58 A CB 0.164 19.155 19.000 -0.016 0.000 0.991 58 A HN 0.594 nan 8.150 nan 0.000 0.502 59 Q N 1.126 120.918 119.800 -0.015 0.000 2.340 59 Q HA 0.532 4.872 4.340 -0.001 0.000 0.259 59 Q C -1.188 174.803 176.000 -0.015 0.000 0.964 59 Q CA -0.453 55.343 55.803 -0.013 0.000 0.900 59 Q CB 1.897 30.627 28.738 -0.014 0.000 1.228 59 Q HN 0.492 nan 8.270 nan 0.000 0.449 60 V N 2.454 122.362 119.914 -0.009 0.000 2.577 60 V HA 0.394 4.513 4.120 -0.001 0.000 0.303 60 V C -0.615 175.476 176.094 -0.004 0.000 1.042 60 V CA -0.882 61.413 62.300 -0.008 0.000 0.872 60 V CB 2.055 33.876 31.823 -0.002 0.000 0.998 60 V HN 0.739 nan 8.190 nan 0.000 0.423 61 D N 3.275 123.671 120.400 -0.007 0.000 2.350 61 D HA 0.754 5.394 4.640 -0.001 0.000 0.238 61 D C -0.776 175.525 176.300 0.001 0.000 0.989 61 D CA -0.231 53.766 54.000 -0.004 0.000 0.921 61 D CB 3.147 43.942 40.800 -0.009 0.000 1.297 61 D HN 0.590 nan 8.370 nan 0.000 0.490 62 I N -2.325 118.248 120.570 0.006 0.000 2.828 62 I HA 0.624 4.793 4.170 -0.001 0.000 0.302 62 I C -1.301 174.830 176.117 0.024 0.000 1.101 62 I CA -0.790 60.518 61.300 0.014 0.000 1.031 62 I CB 2.192 40.195 38.000 0.004 0.000 1.231 62 I HN 0.016 nan 8.210 nan 0.000 0.427 63 V N 3.890 123.837 119.914 0.056 0.000 2.569 63 V HA 0.794 4.914 4.120 -0.001 0.000 0.301 63 V C 0.185 176.281 176.094 0.003 0.000 1.044 63 V CA -0.558 61.796 62.300 0.090 0.000 0.874 63 V CB 1.480 33.420 31.823 0.194 0.000 1.002 63 V HN 1.095 nan 8.190 nan 0.000 0.424 64 A N 3.470 126.249 122.820 -0.069 0.000 2.328 64 A HA 0.949 5.269 4.320 -0.001 0.000 0.284 64 A C 0.495 177.935 177.584 -0.239 0.000 1.160 64 A CA 0.500 52.411 52.037 -0.210 0.000 0.818 64 A CB 0.742 19.668 19.000 -0.123 0.000 1.087 64 A HN 1.558 nan 8.150 nan 0.000 0.504 65 G N 0.633 109.106 108.800 -0.546 0.000 2.349 65 G HA2 0.444 4.403 3.960 -0.001 0.000 0.294 65 G HA3 0.444 4.403 3.960 -0.001 0.000 0.294 65 G C -2.150 172.526 174.900 -0.373 0.000 1.380 65 G CA -0.563 44.365 45.100 -0.288 0.000 0.811 65 G HN 0.652 nan 8.290 nan 0.000 0.519 66 D N -0.118 120.313 120.400 0.051 0.000 2.349 66 D HA 0.375 5.014 4.640 -0.001 0.000 0.232 66 D C 1.207 177.693 176.300 0.310 0.000 1.071 66 D CA -0.739 53.316 54.000 0.091 0.000 0.832 66 D CB 1.741 42.579 40.800 0.063 0.000 1.086 66 D HN 0.187 nan 8.370 nan 0.000 0.504 67 I N 4.092 124.872 120.570 0.351 0.000 2.530 67 I HA -0.158 4.011 4.170 -0.001 0.000 0.257 67 I C 1.909 178.143 176.117 0.194 0.000 1.179 67 I CA 1.219 62.736 61.300 0.362 0.000 1.440 67 I CB 0.080 38.246 38.000 0.276 0.000 1.087 67 I HN 0.379 nan 8.210 nan 0.000 0.440 68 R N 0.054 120.631 120.500 0.130 0.000 2.316 68 R HA -0.025 4.314 4.340 -0.001 0.000 0.202 68 R C 0.325 176.656 176.300 0.053 0.000 1.029 68 R CA 0.314 56.453 56.100 0.066 0.000 1.018 68 R CB -0.157 30.169 30.300 0.043 0.000 0.888 68 R HN 0.223 nan 8.270 nan 0.000 0.471 69 E N 0.388 120.645 120.200 0.094 0.000 2.129 69 E HA 0.192 4.541 4.350 -0.001 0.000 0.268 69 E C -2.165 174.480 176.600 0.075 0.000 0.900 69 E CA -2.889 53.551 56.400 0.067 0.000 0.755 69 E CB 1.625 31.375 29.700 0.084 0.000 1.117 69 E HN -0.237 nan 8.360 nan 0.000 0.410 70 P HA -0.084 nan 4.420 nan 0.000 0.218 70 P C 1.049 178.404 177.300 0.091 0.000 1.148 70 P CA 1.544 64.589 63.100 -0.091 0.000 0.822 70 P CB 0.328 31.699 31.700 -0.548 0.000 0.784 71 G N -0.344 108.492 108.800 0.060 0.000 2.422 71 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 71 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 71 G C 1.200 176.195 174.900 0.158 0.000 1.146 71 G CA 0.824 45.989 45.100 0.109 0.000 0.769 71 G HN 0.181 nan 8.290 nan 0.000 0.547 72 D N 0.616 121.124 120.400 0.180 0.000 2.117 72 D HA -0.043 4.597 4.640 -0.001 0.000 0.198 72 D C 2.550 178.987 176.300 0.228 0.000 0.982 72 D CA 0.347 54.502 54.000 0.259 0.000 0.828 72 D CB -0.199 40.815 40.800 0.356 0.000 0.967 72 D HN 0.361 nan 8.370 nan 0.000 0.464 73 I N 1.194 121.863 120.570 0.165 0.000 2.208 73 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 73 I C 1.804 178.071 176.117 0.251 0.000 1.097 73 I CA 1.115 62.469 61.300 0.091 0.000 1.363 73 I CB -0.165 37.992 38.000 0.261 0.000 1.051 73 I HN -0.107 nan 8.210 nan 0.000 0.413 74 D N 0.444 121.024 120.400 0.298 0.000 2.123 74 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 74 D C 2.235 178.652 176.300 0.194 0.000 0.992 74 D CA 1.155 55.316 54.000 0.269 0.000 0.833 74 D CB -0.277 40.682 40.800 0.266 0.000 0.954 74 D HN 0.232 nan 8.370 nan 0.000 0.455 75 R N -0.001 120.596 120.500 0.161 0.000 2.096 75 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 75 R C 2.260 178.609 176.300 0.081 0.000 1.127 75 R CA 0.640 56.814 56.100 0.123 0.000 0.968 75 R CB -0.340 30.041 30.300 0.136 0.000 0.861 75 R HN 0.125 nan 8.270 nan 0.000 0.440 76 L N 0.033 121.276 121.223 0.034 0.000 2.012 76 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 76 L C 1.581 178.285 176.870 -0.277 0.000 1.073 76 L CA 1.852 56.598 54.840 -0.157 0.000 0.748 76 L CB -0.500 41.264 42.059 -0.493 0.000 0.891 76 L HN 0.122 nan 8.230 nan 0.000 0.431 77 F N -0.060 119.859 119.950 -0.051 0.000 2.456 77 F HA -0.015 4.513 4.527 0.002 0.000 0.298 77 F C 2.329 178.116 175.800 -0.021 0.000 1.104 77 F CA 0.900 58.870 58.000 -0.051 0.000 1.435 77 F CB -0.343 38.604 39.000 -0.088 0.000 1.078 77 F HN 0.183 nan 8.300 nan 0.000 0.546 78 E N 0.212 120.485 120.200 0.121 0.000 2.077 78 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 78 E C 1.998 178.620 176.600 0.038 0.000 0.989 78 E CA 1.251 57.696 56.400 0.075 0.000 0.800 78 E CB -0.120 29.622 29.700 0.071 0.000 0.746 78 E HN 0.125 nan 8.360 nan 0.000 0.452 79 K N 1.281 121.686 120.400 0.009 0.000 2.057 79 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 79 K C 1.897 178.482 176.600 -0.026 0.000 1.050 79 K CA 1.326 57.607 56.287 -0.009 0.000 0.935 79 K CB -0.360 32.130 32.500 -0.017 0.000 0.715 79 K HN 0.091 nan 8.250 nan 0.000 0.439 80 A N 0.937 123.719 122.820 -0.063 0.000 1.908 80 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 80 A C 2.258 179.853 177.584 0.018 0.000 1.181 80 A CA 1.959 53.969 52.037 -0.045 0.000 0.627 80 A CB -0.654 18.294 19.000 -0.086 0.000 0.818 80 A HN 0.420 nan 8.150 nan 0.000 0.445 81 R N -0.512 120.016 120.500 0.045 0.000 2.081 81 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 81 R C 1.225 177.540 176.300 0.025 0.000 1.131 81 R CA 1.777 57.904 56.100 0.045 0.000 0.960 81 R CB -0.289 30.041 30.300 0.050 0.000 0.856 81 R HN 0.448 nan 8.270 nan 0.000 0.436 82 D N 0.261 120.672 120.400 0.019 0.000 2.264 82 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 82 D C 1.362 177.665 176.300 0.006 0.000 0.966 82 D CA 0.878 54.886 54.000 0.012 0.000 0.864 82 D CB 0.116 40.923 40.800 0.011 0.000 0.933 82 D HN 0.315 nan 8.370 nan 0.000 0.499 83 L N -0.871 120.354 121.223 0.003 0.000 2.611 83 L HA 0.246 4.585 4.340 -0.001 0.000 0.229 83 L C 1.397 178.268 176.870 0.001 0.000 1.137 83 L CA 0.257 55.096 54.840 -0.002 0.000 0.901 83 L CB 0.224 42.277 42.059 -0.010 0.000 1.098 83 L HN 0.111 nan 8.230 nan 0.000 0.456 84 G N -0.699 108.106 108.800 0.008 0.000 2.184 84 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.206 84 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.206 84 G C 0.521 175.435 174.900 0.023 0.000 0.995 84 G CA -0.318 44.788 45.100 0.010 0.000 0.651 84 G HN 0.759 nan 8.290 nan 0.000 0.511 85 G N -0.691 108.129 108.800 0.035 0.000 2.907 85 G HA2 0.481 4.440 3.960 -0.001 0.000 0.686 85 G HA3 0.481 4.440 3.960 -0.001 0.000 0.686 85 G C 0.279 175.224 174.900 0.076 0.000 1.115 85 G CA 0.826 45.962 45.100 0.060 0.000 0.760 85 G HN 2.168 nan 8.290 nan 0.000 0.620 86 A N 1.450 124.342 122.820 0.119 0.000 2.545 86 A HA 0.466 4.786 4.320 -0.001 0.000 0.253 86 A C 1.161 178.832 177.584 0.144 0.000 1.074 86 A CA 1.215 53.337 52.037 0.143 0.000 0.760 86 A CB 0.146 19.310 19.000 0.274 0.000 1.005 86 A HN 0.662 nan 8.150 nan 0.000 0.506 87 D N 1.702 122.193 120.400 0.152 0.000 2.394 87 D HA 0.187 4.826 4.640 -0.001 0.000 0.226 87 D C 0.279 176.745 176.300 0.277 0.000 0.990 87 D CA 1.035 55.188 54.000 0.253 0.000 0.902 87 D CB 0.290 41.228 40.800 0.230 0.000 1.038 87 D HN 0.586 nan 8.370 nan 0.000 0.499 88 I N 1.095 121.777 120.570 0.187 0.000 2.608 88 I HA 0.284 4.453 4.170 -0.001 0.000 0.295 88 I C -1.206 174.962 176.117 0.085 0.000 1.049 88 I CA -1.080 60.299 61.300 0.132 0.000 1.063 88 I CB 2.985 41.066 38.000 0.136 0.000 1.248 88 I HN -0.206 nan 8.210 nan 0.000 0.424 89 L N 7.310 128.565 121.223 0.054 0.000 2.362 89 L HA 0.679 5.019 4.340 -0.001 0.000 0.275 89 L C -1.319 175.547 176.870 -0.008 0.000 0.998 89 L CA -0.398 54.465 54.840 0.039 0.000 0.820 89 L CB 1.895 43.985 42.059 0.052 0.000 1.270 89 L HN 0.320 nan 8.230 nan 0.000 0.415 90 V N 5.584 125.491 119.914 -0.012 0.000 2.350 90 V HA 0.294 4.413 4.120 -0.001 0.000 0.285 90 V C -1.036 175.037 176.094 -0.036 0.000 1.014 90 V CA -0.501 61.784 62.300 -0.026 0.000 0.831 90 V CB 0.934 32.751 31.823 -0.011 0.000 1.000 90 V HN 0.709 nan 8.190 nan 0.000 0.433 91 Y N 4.452 124.588 120.300 -0.272 0.000 2.341 91 Y HA 0.664 5.214 4.550 -0.001 0.000 0.340 91 Y C 0.204 176.029 175.900 -0.126 0.000 0.997 91 Y CA 0.095 58.021 58.100 -0.291 0.000 1.149 91 Y CB 1.471 39.499 38.460 -0.719 0.000 1.171 91 Y HN 0.604 nan 8.280 nan 0.000 0.494 92 S N 4.811 120.207 115.700 -0.506 0.000 2.547 92 S HA 0.771 5.241 4.470 -0.001 0.000 0.281 92 S C -0.878 173.445 174.600 -0.461 0.000 1.118 92 S CA -0.113 57.866 58.200 -0.368 0.000 0.947 92 S CB 1.048 64.166 63.200 -0.138 0.000 1.053 92 S HN 0.972 nan 8.310 nan 0.000 0.482 93 T N 1.105 115.458 114.554 -0.335 0.000 2.883 93 T HA 0.795 5.145 4.350 -0.001 0.000 0.296 93 T C 0.578 175.226 174.700 -0.087 0.000 1.117 93 T CA -0.405 61.576 62.100 -0.199 0.000 1.006 93 T CB 0.927 69.697 68.868 -0.163 0.000 1.191 93 T HN 0.905 nan 8.240 nan 0.000 0.508 94 G N -0.440 108.327 108.800 -0.055 0.000 2.664 94 G HA2 0.486 4.445 3.960 -0.001 0.000 0.242 94 G HA3 0.486 4.445 3.960 -0.001 0.000 0.242 94 G C 0.466 175.355 174.900 -0.019 0.000 1.225 94 G CA -0.307 44.773 45.100 -0.034 0.000 0.849 94 G HN 1.034 nan 8.290 nan 0.000 0.581 95 G N 0.258 109.046 108.800 -0.020 0.000 2.476 95 G HA2 0.629 4.589 3.960 -0.001 0.000 0.286 95 G HA3 0.629 4.589 3.960 -0.001 0.000 0.286 95 G C -1.954 172.935 174.900 -0.018 0.000 1.177 95 G CA -0.887 44.205 45.100 -0.013 0.000 0.870 95 G HN 0.607 nan 8.290 nan 0.000 0.528 96 P HA 0.241 nan 4.420 nan 0.000 0.277 96 P C -0.372 176.894 177.300 -0.057 0.000 1.276 96 P CA -0.580 62.497 63.100 -0.037 0.000 0.788 96 P CB 0.755 32.430 31.700 -0.041 0.000 1.114 97 R N 0.043 120.495 120.500 -0.080 0.000 2.490 97 R HA 0.421 4.760 4.340 -0.001 0.000 0.280 97 R C -2.015 174.233 176.300 -0.086 0.000 1.077 97 R CA -1.609 54.443 56.100 -0.080 0.000 1.065 97 R CB -1.463 28.784 30.300 -0.088 0.000 1.003 97 R HN 0.334 nan 8.270 nan 0.000 0.470 98 P HA 0.340 nan 4.420 nan 0.000 0.273 98 P C -0.318 176.948 177.300 -0.056 0.000 1.250 98 P CA -0.216 62.855 63.100 -0.047 0.000 0.793 98 P CB 0.894 32.576 31.700 -0.030 0.000 1.011 99 G N -0.277 108.504 108.800 -0.031 0.000 2.322 99 G HA2 0.146 4.106 3.960 -0.001 0.000 0.289 99 G HA3 0.146 4.106 3.960 -0.001 0.000 0.289 99 G C -1.281 173.626 174.900 0.011 0.000 1.687 99 G CA -0.955 44.125 45.100 -0.033 0.000 0.944 99 G HN 0.462 nan 8.290 nan 0.000 0.718 100 R N 0.530 121.061 120.500 0.053 0.000 2.528 100 R HA 0.477 4.816 4.340 -0.001 0.000 0.271 100 R C 1.230 177.638 176.300 0.180 0.000 1.056 100 R CA -0.654 55.524 56.100 0.131 0.000 1.117 100 R CB 0.801 31.178 30.300 0.128 0.000 1.085 100 R HN 0.498 nan 8.270 nan 0.000 0.530 101 F N 1.942 121.974 119.950 0.137 0.000 2.063 101 F HA -0.282 4.245 4.527 -0.001 0.000 0.298 101 F C 1.724 177.653 175.800 0.216 0.000 1.109 101 F CA 1.855 59.998 58.000 0.238 0.000 1.212 101 F CB 0.101 39.236 39.000 0.226 0.000 0.973 101 F HN 0.400 nan 8.300 nan 0.000 0.480 102 M N 0.413 120.289 119.600 0.459 0.000 2.630 102 M HA -0.073 4.407 4.480 -0.001 0.000 0.254 102 M C 1.423 177.822 176.300 0.165 0.000 1.092 102 M CA 1.067 56.569 55.300 0.337 0.000 1.087 102 M CB -1.330 31.425 32.600 0.259 0.000 1.453 102 M HN 0.447 nan 8.290 nan 0.000 0.509 103 E N 0.085 120.348 120.200 0.106 0.000 2.481 103 E HA 0.229 4.579 4.350 -0.001 0.000 0.198 103 E C 0.062 176.650 176.600 -0.019 0.000 1.027 103 E CA -0.080 56.345 56.400 0.042 0.000 0.900 103 E CB 0.105 29.823 29.700 0.031 0.000 0.993 103 E HN 0.344 nan 8.360 nan 0.000 0.482 104 L N 1.546 122.735 121.223 -0.057 0.000 2.307 104 L HA 0.489 4.829 4.340 -0.001 0.000 0.282 104 L C 0.670 177.510 176.870 -0.050 0.000 1.051 104 L CA -0.767 53.962 54.840 -0.184 0.000 0.804 104 L CB 1.558 43.293 42.059 -0.539 0.000 1.197 104 L HN 0.080 nan 8.230 nan 0.000 0.431 105 G N 1.127 109.882 108.800 -0.074 0.000 2.488 105 G HA2 0.417 4.376 3.960 -0.001 0.000 0.318 105 G HA3 0.417 4.376 3.960 -0.001 0.000 0.318 105 G C 0.891 175.866 174.900 0.125 0.000 1.188 105 G CA -0.616 44.507 45.100 0.038 0.000 0.944 105 G HN 0.387 nan 8.290 nan 0.000 0.495 106 V N -0.027 119.984 119.914 0.163 0.000 2.324 106 V HA -0.178 3.941 4.120 -0.001 0.000 0.250 106 V C 2.826 179.007 176.094 0.146 0.000 1.060 106 V CA 2.494 64.912 62.300 0.196 0.000 1.042 106 V CB -0.369 31.516 31.823 0.103 0.000 0.650 106 V HN 0.757 nan 8.190 nan 0.000 0.450 107 E N 0.340 120.579 120.200 0.064 0.000 2.153 107 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 107 E C 1.848 178.446 176.600 -0.002 0.000 0.988 107 E CA 1.375 57.795 56.400 0.033 0.000 0.811 107 E CB -0.370 29.336 29.700 0.009 0.000 0.746 107 E HN 0.637 nan 8.360 nan 0.000 0.466 108 D N -0.986 119.361 120.400 -0.089 0.000 2.117 108 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 108 D C 1.803 177.951 176.300 -0.253 0.000 0.982 108 D CA 0.863 54.723 54.000 -0.234 0.000 0.828 108 D CB -0.496 40.057 40.800 -0.413 0.000 0.967 108 D HN 0.342 nan 8.370 nan 0.000 0.464 109 W N 1.770 123.057 121.300 -0.023 0.000 2.378 109 W HA -0.122 4.538 4.660 -0.001 0.000 0.313 109 W C 2.207 178.758 176.519 0.053 0.000 1.197 109 W CA 0.460 57.801 57.345 -0.007 0.000 1.304 109 W CB -0.321 29.111 29.460 -0.047 0.000 1.148 109 W HN -0.119 nan 8.180 nan 0.000 0.494 110 D N 0.080 120.638 120.400 0.263 0.000 2.123 110 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 110 D C 1.773 178.208 176.300 0.224 0.000 0.992 110 D CA 1.897 56.029 54.000 0.220 0.000 0.833 110 D CB -0.682 40.202 40.800 0.140 0.000 0.954 110 D HN 0.178 nan 8.370 nan 0.000 0.455 111 E N 0.762 121.036 120.200 0.123 0.000 2.110 111 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 111 E C 1.901 178.548 176.600 0.078 0.000 0.988 111 E CA 1.789 58.236 56.400 0.077 0.000 0.804 111 E CB -0.225 29.485 29.700 0.017 0.000 0.745 111 E HN 0.212 nan 8.360 nan 0.000 0.458 112 S N -0.889 114.862 115.700 0.085 0.000 2.402 112 S HA -0.200 4.269 4.470 -0.001 0.000 0.229 112 S C 2.168 176.864 174.600 0.161 0.000 1.021 112 S CA 0.912 59.166 58.200 0.090 0.000 0.974 112 S CB -0.837 62.398 63.200 0.057 0.000 0.800 112 S HN 0.545 nan 8.310 nan 0.000 0.484 113 Y N 2.645 123.017 120.300 0.119 0.000 2.163 113 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 113 Y C 2.502 178.461 175.900 0.098 0.000 1.136 113 Y CA 1.538 59.708 58.100 0.116 0.000 1.147 113 Y CB -0.241 38.285 38.460 0.110 0.000 0.987 113 Y HN 0.121 nan 8.280 nan 0.000 0.509 114 R N -0.243 120.188 120.500 -0.115 0.000 2.075 114 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 114 R C 2.157 178.390 176.300 -0.112 0.000 1.126 114 R CA 1.513 57.493 56.100 -0.200 0.000 0.963 114 R CB -0.628 29.668 30.300 -0.007 0.000 0.858 114 R HN 0.387 nan 8.270 nan 0.000 0.435 115 L N 0.604 121.814 121.223 -0.022 0.000 2.027 115 L HA -0.102 4.238 4.340 -0.001 0.000 0.206 115 L C 1.716 178.624 176.870 0.063 0.000 1.074 115 L CA 1.794 56.650 54.840 0.025 0.000 0.745 115 L CB -0.066 42.010 42.059 0.029 0.000 0.898 115 L HN 0.107 nan 8.230 nan 0.000 0.433 116 L N -1.975 119.284 121.223 0.061 0.000 2.453 116 L HA 0.268 4.608 4.340 -0.001 0.000 0.190 116 L C 2.409 179.358 176.870 0.131 0.000 1.093 116 L CA 0.643 55.567 54.840 0.140 0.000 0.834 116 L CB -0.865 41.275 42.059 0.135 0.000 1.090 116 L HN 0.157 nan 8.230 nan 0.000 0.489 117 A N 0.335 123.173 122.820 0.031 0.000 1.843 117 A HA -0.152 4.167 4.320 -0.001 0.000 0.213 117 A C 2.336 179.870 177.584 -0.083 0.000 1.202 117 A CA 1.421 53.468 52.037 0.018 0.000 0.607 117 A CB -0.554 18.534 19.000 0.148 0.000 0.847 117 A HN 0.254 nan 8.150 nan 0.000 0.445 118 R N 0.436 120.694 120.500 -0.402 0.000 2.091 118 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 118 R C 2.503 178.792 176.300 -0.018 0.000 1.136 118 R CA 2.132 58.047 56.100 -0.310 0.000 0.959 118 R CB -0.321 29.604 30.300 -0.624 0.000 0.856 118 R HN 0.666 nan 8.270 nan 0.000 0.437 119 S N 0.140 115.861 115.700 0.035 0.000 2.359 119 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 119 S C 2.184 176.945 174.600 0.267 0.000 1.035 119 S CA 1.127 59.463 58.200 0.228 0.000 1.018 119 S CB -0.488 62.894 63.200 0.304 0.000 0.876 119 S HN 0.463 nan 8.310 nan 0.000 0.448 120 A N 1.389 124.282 122.820 0.122 0.000 1.902 120 A HA 0.063 4.383 4.320 -0.001 0.000 0.217 120 A C 2.461 180.029 177.584 -0.026 0.000 1.181 120 A CA 1.674 53.594 52.037 -0.195 0.000 0.623 120 A CB -1.152 17.715 19.000 -0.222 0.000 0.818 120 A HN 0.469 nan 8.150 nan 0.000 0.443 121 V N -1.805 118.133 119.914 0.039 0.000 2.261 121 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 121 V C 2.233 178.411 176.094 0.141 0.000 1.047 121 V CA 1.812 64.162 62.300 0.082 0.000 1.015 121 V CB -0.755 31.155 31.823 0.145 0.000 0.642 121 V HN 0.823 nan 8.190 nan 0.000 0.446 122 W N -0.030 121.248 121.300 -0.037 0.000 2.443 122 W HA -0.105 4.554 4.660 -0.002 0.000 0.296 122 W C 2.329 178.789 176.519 -0.100 0.000 1.202 122 W CA 1.409 58.723 57.345 -0.052 0.000 1.312 122 W CB 0.057 29.503 29.460 -0.023 0.000 1.120 122 W HN 0.109 nan 8.180 nan 0.000 0.536 123 V N 1.118 121.068 119.914 0.061 0.000 2.252 123 V HA -0.313 3.807 4.120 -0.001 0.000 0.249 123 V C 2.629 178.567 176.094 -0.261 0.000 1.056 123 V CA 2.346 64.617 62.300 -0.049 0.000 1.022 123 V CB -1.683 30.255 31.823 0.191 0.000 0.641 123 V HN 0.350 nan 8.190 nan 0.000 0.445 124 G N 0.077 108.818 108.800 -0.099 0.000 2.513 124 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.219 124 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.219 124 G C 1.602 176.332 174.900 -0.283 0.000 1.160 124 G CA 1.401 46.444 45.100 -0.095 0.000 0.767 124 G HN 0.495 nan 8.290 nan 0.000 0.571 125 R N 0.385 120.653 120.500 -0.387 0.000 2.080 125 R HA -0.045 4.295 4.340 -0.001 0.000 0.236 125 R C 2.608 178.519 176.300 -0.648 0.000 1.137 125 R CA 1.481 57.265 56.100 -0.528 0.000 0.943 125 R CB -0.403 29.430 30.300 -0.779 0.000 0.846 125 R HN 0.188 nan 8.270 nan 0.000 0.431 126 R N 0.260 120.216 120.500 -0.906 0.000 2.092 126 R HA 0.061 4.400 4.340 -0.001 0.000 0.231 126 R C 2.194 177.900 176.300 -0.991 0.000 1.119 126 R CA 1.425 56.923 56.100 -1.003 0.000 0.970 126 R CB -1.026 28.495 30.300 -1.298 0.000 0.864 126 R HN 0.437 nan 8.270 nan 0.000 0.440 127 A N 1.170 123.367 122.820 -1.038 0.000 1.898 127 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 127 A C 2.378 179.823 177.584 -0.232 0.000 1.181 127 A CA 1.696 53.454 52.037 -0.465 0.000 0.620 127 A CB -0.527 18.357 19.000 -0.192 0.000 0.819 127 A HN 0.317 nan 8.150 nan 0.000 0.442 128 A N -0.022 122.647 122.820 -0.251 0.000 1.877 128 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 128 A C 1.870 179.366 177.584 -0.146 0.000 1.186 128 A CA 1.652 53.594 52.037 -0.158 0.000 0.620 128 A CB -0.631 18.276 19.000 -0.155 0.000 0.822 128 A HN 0.627 nan 8.150 nan 0.000 0.443 129 E N -0.337 119.742 120.200 -0.202 0.000 2.086 129 E HA -0.298 4.052 4.350 -0.001 0.000 0.200 129 E C 2.302 178.844 176.600 -0.096 0.000 1.012 129 E CA 1.856 58.162 56.400 -0.158 0.000 0.812 129 E CB -0.258 29.327 29.700 -0.192 0.000 0.743 129 E HN 0.764 nan 8.360 nan 0.000 0.453 130 Q N -0.247 119.505 119.800 -0.080 0.000 2.123 130 Q HA -0.060 4.280 4.340 -0.001 0.000 0.199 130 Q C 2.193 178.203 176.000 0.016 0.000 0.966 130 Q CA 1.081 56.879 55.803 -0.008 0.000 0.845 130 Q CB -0.025 28.741 28.738 0.047 0.000 0.907 130 Q HN 0.329 nan 8.270 nan 0.000 0.439 131 M N 0.345 119.951 119.600 0.009 0.000 2.200 131 M HA -0.126 4.353 4.480 -0.001 0.000 0.265 131 M C 2.343 178.661 176.300 0.030 0.000 1.066 131 M CA 1.132 56.458 55.300 0.043 0.000 1.127 131 M CB -0.201 32.411 32.600 0.020 0.000 1.379 131 M HN 0.183 nan 8.290 nan 0.000 0.420 132 V N -1.991 117.914 119.914 -0.014 0.000 2.515 132 V HA -0.158 3.962 4.120 -0.001 0.000 0.250 132 V C 1.614 177.686 176.094 -0.038 0.000 1.058 132 V CA 1.627 63.907 62.300 -0.035 0.000 1.064 132 V CB -1.033 30.730 31.823 -0.100 0.000 0.675 132 V HN 0.438 nan 8.190 nan 0.000 0.461 133 E N 0.686 120.869 120.200 -0.028 0.000 2.085 133 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 133 E C 2.197 178.804 176.600 0.012 0.000 0.994 133 E CA 1.584 57.973 56.400 -0.017 0.000 0.801 133 E CB -0.182 29.511 29.700 -0.011 0.000 0.743 133 E HN 0.601 nan 8.360 nan 0.000 0.453 134 K N -0.716 119.709 120.400 0.042 0.000 2.365 134 K HA 0.017 4.337 4.320 -0.001 0.000 0.197 134 K C 1.123 177.786 176.600 0.106 0.000 1.042 134 K CA 0.666 56.997 56.287 0.074 0.000 0.987 134 K CB 0.511 33.077 32.500 0.110 0.000 0.779 134 K HN 0.268 nan 8.250 nan 0.000 0.484 135 G N 1.584 110.445 108.800 0.101 0.000 2.198 135 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 135 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 135 G C -0.615 174.418 174.900 0.222 0.000 1.025 135 G CA 0.633 45.811 45.100 0.129 0.000 0.769 135 G HN 0.418 nan 8.290 nan 0.000 0.507 136 W N -0.974 120.335 121.300 0.016 0.000 3.425 136 W HA 0.555 5.215 4.660 -0.001 0.000 0.318 136 W C 0.017 176.541 176.519 0.009 0.000 1.201 136 W CA 0.268 57.621 57.345 0.013 0.000 1.212 136 W CB 1.506 30.969 29.460 0.005 0.000 1.355 136 W HN 0.866 nan 8.180 nan 0.000 0.515 137 G N 3.677 112.206 108.800 -0.452 0.000 2.519 137 G HA2 0.614 4.574 3.960 -0.001 0.000 0.292 137 G HA3 0.614 4.574 3.960 -0.001 0.000 0.292 137 G C -2.184 172.345 174.900 -0.619 0.000 1.507 137 G CA -1.159 43.739 45.100 -0.337 0.000 0.806 137 G HN 0.267 nan 8.290 nan 0.000 0.523 138 R N 0.710 121.001 120.500 -0.349 0.000 2.502 138 R HA 0.459 4.799 4.340 -0.001 0.000 0.298 138 R C -0.658 175.590 176.300 -0.086 0.000 1.018 138 R CA -0.584 55.358 56.100 -0.263 0.000 0.899 138 R CB 1.682 31.838 30.300 -0.241 0.000 1.181 138 R HN 0.625 nan 8.270 nan 0.000 0.444 139 M N 2.556 122.127 119.600 -0.048 0.000 2.294 139 M HA 0.488 4.968 4.480 -0.001 0.000 0.335 139 M C -0.363 175.980 176.300 0.071 0.000 1.079 139 M CA -1.122 54.194 55.300 0.028 0.000 0.982 139 M CB 2.384 35.054 32.600 0.118 0.000 1.651 139 M HN 0.043 nan 8.290 nan 0.000 0.437 140 V N 3.540 123.481 119.914 0.044 0.000 2.376 140 V HA 0.365 4.484 4.120 -0.001 0.000 0.287 140 V C -1.225 174.921 176.094 0.087 0.000 1.015 140 V CA -0.694 61.661 62.300 0.092 0.000 0.834 140 V CB 0.941 32.798 31.823 0.056 0.000 1.001 140 V HN 0.613 nan 8.190 nan 0.000 0.428 141 Y N 4.365 124.713 120.300 0.079 0.000 2.327 141 Y HA 0.515 5.066 4.550 0.000 0.000 0.336 141 Y C 0.587 176.584 175.900 0.161 0.000 1.035 141 Y CA -0.699 57.497 58.100 0.161 0.000 1.165 141 Y CB 1.340 39.834 38.460 0.057 0.000 1.181 141 Y HN 0.480 nan 8.280 nan 0.000 0.494 142 I N 4.506 125.256 120.570 0.300 0.000 2.308 142 I HA 0.279 4.449 4.170 -0.001 0.000 0.293 142 I C 0.856 177.109 176.117 0.226 0.000 1.078 142 I CA 0.041 61.458 61.300 0.195 0.000 1.292 142 I CB 0.151 38.209 38.000 0.097 0.000 1.423 142 I HN 0.754 nan 8.210 nan 0.000 0.493 143 G N 3.955 112.864 108.800 0.181 0.000 2.736 143 G HA2 0.498 4.458 3.960 -0.001 0.000 0.229 143 G HA3 0.498 4.458 3.960 -0.001 0.000 0.229 143 G C -0.861 174.104 174.900 0.109 0.000 1.380 143 G CA -0.355 44.843 45.100 0.163 0.000 1.040 143 G HN 0.474 nan 8.290 nan 0.000 0.568 144 S N -1.865 113.894 115.700 0.098 0.000 2.542 144 S HA 0.335 4.804 4.470 -0.001 0.000 0.293 144 S C 1.236 175.893 174.600 0.094 0.000 1.089 144 S CA -0.055 58.188 58.200 0.070 0.000 0.961 144 S CB 1.626 64.862 63.200 0.059 0.000 1.062 144 S HN 1.251 nan 8.310 nan 0.000 0.483 145 V N 2.212 122.179 119.914 0.089 0.000 3.026 145 V HA -0.038 4.082 4.120 -0.001 0.000 0.265 145 V C 2.105 178.390 176.094 0.319 0.000 1.121 145 V CA 2.190 64.599 62.300 0.181 0.000 1.142 145 V CB -2.162 29.779 31.823 0.196 0.000 0.730 145 V HN 1.009 nan 8.190 nan 0.000 0.503 146 T N -1.252 113.461 114.554 0.266 0.000 2.977 146 T HA -0.159 4.191 4.350 -0.001 0.000 0.271 146 T C 1.735 176.593 174.700 0.262 0.000 1.105 146 T CA 1.540 63.871 62.100 0.385 0.000 1.116 146 T CB -0.537 68.497 68.868 0.277 0.000 0.878 146 T HN 0.537 nan 8.240 nan 0.000 0.509 147 L N 0.413 121.750 121.223 0.189 0.000 2.079 147 L HA 0.076 4.415 4.340 -0.001 0.000 0.210 147 L C 2.176 179.125 176.870 0.131 0.000 1.081 147 L CA 1.678 56.601 54.840 0.138 0.000 0.752 147 L CB -0.454 41.666 42.059 0.102 0.000 0.896 147 L HN 0.333 nan 8.230 nan 0.000 0.433 148 L N -1.402 119.917 121.223 0.161 0.000 2.168 148 L HA 0.097 4.437 4.340 -0.001 0.000 0.203 148 L C 0.837 177.761 176.870 0.091 0.000 1.078 148 L CA 0.140 55.056 54.840 0.127 0.000 0.780 148 L CB -0.107 42.044 42.059 0.153 0.000 0.939 148 L HN 0.183 nan 8.230 nan 0.000 0.451 149 R N 1.228 121.796 120.500 0.115 0.000 2.502 149 R HA 0.381 4.720 4.340 -0.001 0.000 0.300 149 R C -2.884 173.400 176.300 -0.026 0.000 0.984 149 R CA -2.440 53.610 56.100 -0.083 0.000 0.882 149 R CB 1.262 31.350 30.300 -0.353 0.000 1.180 149 R HN -0.266 nan 8.270 nan 0.000 0.444 150 P HA 0.093 nan 4.420 nan 0.000 0.271 150 P C -0.725 176.572 177.300 -0.005 0.000 1.218 150 P CA -0.090 63.074 63.100 0.106 0.000 0.780 150 P CB 0.615 32.359 31.700 0.073 0.000 0.901 151 W N 2.532 123.872 121.300 0.067 0.000 2.478 151 W HA 0.137 4.797 4.660 -0.000 0.000 0.318 151 W C 1.762 178.323 176.519 0.070 0.000 1.062 151 W CA -0.329 57.051 57.345 0.059 0.000 1.210 151 W CB 1.972 31.463 29.460 0.052 0.000 1.325 151 W HN 0.567 nan 8.180 nan 0.000 0.496 152 Q N 0.086 120.019 119.800 0.221 0.000 2.135 152 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 152 Q C 0.568 176.683 176.000 0.191 0.000 0.981 152 Q CA 1.899 57.806 55.803 0.174 0.000 0.856 152 Q CB -0.023 28.783 28.738 0.114 0.000 0.902 152 Q HN 0.257 nan 8.270 nan 0.000 0.425 153 D N 0.301 120.822 120.400 0.202 0.000 2.349 153 D HA 0.107 4.747 4.640 -0.001 0.000 0.224 153 D C 0.170 176.539 176.300 0.115 0.000 1.029 153 D CA 0.542 54.624 54.000 0.138 0.000 0.879 153 D CB 0.329 41.195 40.800 0.111 0.000 0.906 153 D HN 0.299 nan 8.370 nan 0.000 0.528 154 L N 0.145 121.471 121.223 0.171 0.000 2.999 154 L HA 0.421 4.761 4.340 -0.001 0.000 0.263 154 L C 1.486 178.451 176.870 0.159 0.000 1.320 154 L CA -0.389 54.526 54.840 0.125 0.000 0.913 154 L CB 0.818 42.947 42.059 0.117 0.000 1.296 154 L HN -0.151 nan 8.230 nan 0.000 0.546 155 A N 0.473 123.385 122.820 0.152 0.000 1.902 155 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 155 A C 2.085 179.793 177.584 0.206 0.000 1.181 155 A CA 1.456 53.640 52.037 0.244 0.000 0.623 155 A CB -0.210 18.969 19.000 0.298 0.000 0.818 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 L N -0.921 120.279 121.223 -0.038 0.000 2.046 156 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 156 L C 2.930 179.868 176.870 0.113 0.000 1.077 156 L CA 1.540 56.324 54.840 -0.093 0.000 0.747 156 L CB -0.502 41.404 42.059 -0.254 0.000 0.896 156 L HN 0.495 nan 8.230 nan 0.000 0.432 157 S N 0.213 115.969 115.700 0.093 0.000 2.356 157 S HA -0.190 4.280 4.470 -0.001 0.000 0.223 157 S C 1.662 176.369 174.600 0.177 0.000 1.032 157 S CA 1.822 60.094 58.200 0.120 0.000 1.005 157 S CB -0.392 62.857 63.200 0.081 0.000 0.867 157 S HN 0.493 nan 8.310 nan 0.000 0.449 158 N N 0.208 119.037 118.700 0.216 0.000 2.192 158 N HA -0.081 4.658 4.740 -0.001 0.000 0.188 158 N C 1.587 177.233 175.510 0.228 0.000 1.013 158 N CA 1.742 54.934 53.050 0.236 0.000 0.863 158 N CB -0.122 38.521 38.487 0.260 0.000 0.990 158 N HN 0.443 nan 8.380 nan 0.000 0.430 159 I N -0.616 120.123 120.570 0.282 0.000 3.132 159 I HA 0.012 4.182 4.170 -0.001 0.000 0.255 159 I C 1.533 177.804 176.117 0.258 0.000 1.118 159 I CA 0.334 61.806 61.300 0.288 0.000 1.463 159 I CB 0.092 38.332 38.000 0.400 0.000 1.356 159 I HN 0.037 nan 8.210 nan 0.000 0.463 160 M N 0.467 120.260 119.600 0.322 0.000 2.595 160 M HA 0.035 4.514 4.480 -0.001 0.000 0.248 160 M C 2.016 178.439 176.300 0.206 0.000 1.119 160 M CA 1.016 56.486 55.300 0.282 0.000 1.079 160 M CB -1.072 31.739 32.600 0.352 0.000 1.472 160 M HN 0.154 nan 8.290 nan 0.000 0.501 161 R N 0.103 120.712 120.500 0.180 0.000 2.240 161 R HA 0.073 4.413 4.340 -0.001 0.000 0.203 161 R C 1.887 178.264 176.300 0.127 0.000 1.011 161 R CA 0.262 56.454 56.100 0.152 0.000 1.007 161 R CB 0.056 30.442 30.300 0.143 0.000 0.911 161 R HN 0.312 nan 8.270 nan 0.000 0.468 162 L N 0.766 122.064 121.223 0.125 0.000 2.079 162 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 162 L C -0.793 176.110 176.870 0.056 0.000 1.081 162 L CA 1.470 56.364 54.840 0.089 0.000 0.752 162 L CB -1.125 40.988 42.059 0.090 0.000 0.896 162 L HN 0.134 nan 8.230 nan 0.000 0.433 163 P HA -0.163 nan 4.420 nan 0.000 0.217 163 P C 1.881 179.166 177.300 -0.026 0.000 1.148 163 P CA 1.078 64.200 63.100 0.037 0.000 0.828 163 P CB 0.047 31.799 31.700 0.086 0.000 0.783 164 V N -0.114 119.795 119.914 -0.009 0.000 2.317 164 V HA -0.263 3.856 4.120 -0.001 0.000 0.251 164 V C 2.243 178.216 176.094 -0.201 0.000 1.065 164 V CA 1.725 63.970 62.300 -0.091 0.000 1.049 164 V CB -1.024 30.835 31.823 0.060 0.000 0.651 164 V HN 0.103 nan 8.190 nan 0.000 0.450 165 I N 0.642 121.155 120.570 -0.096 0.000 2.406 165 I HA -0.060 4.110 4.170 -0.001 0.000 0.249 165 I C 2.641 178.683 176.117 -0.125 0.000 1.122 165 I CA 1.694 62.931 61.300 -0.104 0.000 1.431 165 I CB -1.891 36.090 38.000 -0.031 0.000 1.087 165 I HN 0.397 nan 8.210 nan 0.000 0.424 166 G N 0.963 109.707 108.800 -0.094 0.000 2.422 166 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 166 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 166 G C 1.847 176.662 174.900 -0.142 0.000 1.146 166 G CA 0.781 45.827 45.100 -0.089 0.000 0.769 166 G HN 0.256 nan 8.290 nan 0.000 0.547 167 V N 0.388 120.175 119.914 -0.212 0.000 2.307 167 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 167 V C 3.009 178.884 176.094 -0.365 0.000 1.045 167 V CA 1.372 63.499 62.300 -0.288 0.000 1.024 167 V CB -0.303 31.286 31.823 -0.389 0.000 0.651 167 V HN 0.246 nan 8.190 nan 0.000 0.449 168 V N 0.146 119.778 119.914 -0.470 0.000 2.282 168 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 168 V C 2.614 178.583 176.094 -0.209 0.000 1.057 168 V CA 2.310 64.378 62.300 -0.386 0.000 1.032 168 V CB -0.770 30.862 31.823 -0.319 0.000 0.645 168 V HN 0.499 nan 8.190 nan 0.000 0.447 169 R N -0.611 119.791 120.500 -0.164 0.000 2.073 169 R HA -0.095 4.245 4.340 -0.001 0.000 0.229 169 R C 2.387 178.623 176.300 -0.106 0.000 1.120 169 R CA 1.786 57.817 56.100 -0.114 0.000 0.967 169 R CB -0.788 29.459 30.300 -0.087 0.000 0.862 169 R HN 0.501 nan 8.270 nan 0.000 0.436 170 T N 1.951 116.440 114.554 -0.109 0.000 2.708 170 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 170 T C 1.947 176.592 174.700 -0.091 0.000 1.037 170 T CA 1.040 63.087 62.100 -0.089 0.000 1.146 170 T CB -0.128 68.692 68.868 -0.078 0.000 0.865 170 T HN 0.115 nan 8.240 nan 0.000 0.435 171 L N 0.571 121.725 121.223 -0.115 0.000 2.156 171 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 171 L C 3.042 179.857 176.870 -0.092 0.000 1.095 171 L CA 0.827 55.608 54.840 -0.098 0.000 0.770 171 L CB -0.682 41.313 42.059 -0.108 0.000 0.914 171 L HN 0.249 nan 8.230 nan 0.000 0.439 172 A N 0.343 123.099 122.820 -0.106 0.000 1.873 172 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 172 A C 2.207 179.729 177.584 -0.104 0.000 1.193 172 A CA 1.966 53.941 52.037 -0.105 0.000 0.629 172 A CB -0.784 18.152 19.000 -0.108 0.000 0.826 172 A HN 0.316 nan 8.150 nan 0.000 0.447 173 L N 0.037 121.203 121.223 -0.096 0.000 1.994 173 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 173 L C 2.397 179.214 176.870 -0.088 0.000 1.071 173 L CA 2.449 57.235 54.840 -0.090 0.000 0.745 173 L CB -0.687 41.327 42.059 -0.075 0.000 0.892 173 L HN 0.468 nan 8.230 nan 0.000 0.431 174 E N -0.242 119.917 120.200 -0.068 0.000 2.058 174 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 174 E C 2.108 178.685 176.600 -0.038 0.000 0.997 174 E CA 1.844 58.220 56.400 -0.041 0.000 0.801 174 E CB -0.334 29.353 29.700 -0.021 0.000 0.746 174 E HN 0.555 nan 8.360 nan 0.000 0.450 175 L N 0.008 121.203 121.223 -0.046 0.000 2.567 175 L HA 0.196 4.536 4.340 -0.001 0.000 0.225 175 L C 2.378 179.179 176.870 -0.116 0.000 1.119 175 L CA 0.135 54.966 54.840 -0.014 0.000 0.871 175 L CB -0.261 41.792 42.059 -0.010 0.000 1.036 175 L HN -0.009 nan 8.230 nan 0.000 0.459 176 A N 1.866 124.593 122.820 -0.156 0.000 1.917 176 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 176 A C 0.013 177.482 177.584 -0.191 0.000 1.182 176 A CA 1.798 53.738 52.037 -0.161 0.000 0.633 176 A CB -1.631 17.277 19.000 -0.153 0.000 0.819 176 A HN 0.335 nan 8.150 nan 0.000 0.448 177 P HA -0.009 nan 4.420 nan 0.000 0.249 177 P C -0.001 177.123 177.300 -0.293 0.000 1.229 177 P CA 0.781 63.689 63.100 -0.319 0.000 0.788 177 P CB -0.126 31.337 31.700 -0.396 0.000 1.072 178 H N -0.656 118.398 119.070 -0.027 0.000 2.505 178 H HA 0.362 4.918 4.556 -0.001 0.000 0.289 178 H C 1.443 176.756 175.328 -0.025 0.000 1.052 178 H CA 0.395 56.431 56.048 -0.019 0.000 1.156 178 H CB -0.100 29.646 29.762 -0.026 0.000 1.507 178 H HN 0.164 nan 8.280 nan 0.000 0.548 179 G N 1.023 109.836 108.800 0.021 0.000 2.143 179 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 179 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 179 G C 0.173 174.964 174.900 -0.183 0.000 0.981 179 G CA 0.451 45.531 45.100 -0.035 0.000 0.665 179 G HN 0.468 nan 8.290 nan 0.000 0.528 180 V N 0.923 120.748 119.914 -0.149 0.000 2.495 180 V HA 0.921 5.041 4.120 -0.001 0.000 0.298 180 V C 0.310 176.284 176.094 -0.199 0.000 1.031 180 V CA 0.637 62.804 62.300 -0.221 0.000 0.871 180 V CB 1.914 33.657 31.823 -0.133 0.000 0.988 180 V HN 1.155 nan 8.190 nan 0.000 0.432 181 T N 3.446 117.850 114.554 -0.250 0.000 2.925 181 T HA 0.828 5.177 4.350 -0.001 0.000 0.285 181 T C -0.753 173.871 174.700 -0.126 0.000 1.021 181 T CA -0.713 61.278 62.100 -0.182 0.000 1.042 181 T CB 1.683 70.433 68.868 -0.195 0.000 1.037 181 T HN 0.995 nan 8.240 nan 0.000 0.481 182 V N 2.466 122.329 119.914 -0.085 0.000 2.567 182 V HA 0.545 4.664 4.120 -0.001 0.000 0.298 182 V C -0.795 175.285 176.094 -0.023 0.000 1.047 182 V CA -0.854 61.429 62.300 -0.027 0.000 0.880 182 V CB 1.345 33.141 31.823 -0.045 0.000 1.009 182 V HN 1.076 nan 8.190 nan 0.000 0.429 183 N N 1.616 120.337 118.700 0.036 0.000 2.455 183 N HA 0.915 5.655 4.740 -0.001 0.000 0.278 183 N C -0.901 174.669 175.510 0.100 0.000 1.291 183 N CA -0.561 52.509 53.050 0.033 0.000 0.780 183 N CB 2.401 40.902 38.487 0.023 0.000 1.520 183 N HN 0.894 nan 8.380 nan 0.000 0.486 184 A N 0.179 123.044 122.820 0.074 0.000 2.454 184 A HA 0.782 5.101 4.320 -0.001 0.000 0.302 184 A C -0.991 176.643 177.584 0.084 0.000 1.079 184 A CA -0.649 51.456 52.037 0.115 0.000 0.731 184 A CB 0.922 19.978 19.000 0.093 0.000 1.299 184 A HN 0.479 nan 8.150 nan 0.000 0.413 185 V N -0.724 119.248 119.914 0.098 0.000 2.769 185 V HA 0.813 4.933 4.120 -0.001 0.000 0.312 185 V C -0.768 175.366 176.094 0.066 0.000 1.061 185 V CA -0.790 61.551 62.300 0.068 0.000 0.931 185 V CB 1.457 33.321 31.823 0.068 0.000 1.010 185 V HN 0.707 nan 8.190 nan 0.000 0.433 186 L N 4.152 125.400 121.223 0.041 0.000 2.366 186 L HA 0.550 4.889 4.340 -0.001 0.000 0.266 186 L C -2.508 174.386 176.870 0.040 0.000 1.010 186 L CA -1.558 53.309 54.840 0.045 0.000 0.879 186 L CB 1.797 43.879 42.059 0.037 0.000 1.228 186 L HN 0.474 nan 8.230 nan 0.000 0.439 187 P HA 0.178 nan 4.420 nan 0.000 0.279 187 P C -0.188 177.128 177.300 0.027 0.000 1.282 187 P CA -0.474 62.646 63.100 0.033 0.000 0.788 187 P CB 0.544 32.260 31.700 0.027 0.000 1.139 188 S N 0.386 116.100 115.700 0.023 0.000 2.599 188 S HA -0.092 4.377 4.470 -0.001 0.000 0.303 188 S C 1.434 176.011 174.600 -0.038 0.000 1.267 188 S CA -0.257 57.947 58.200 0.006 0.000 1.055 188 S CB -0.403 62.800 63.200 0.005 0.000 0.790 188 S HN 0.442 nan 8.310 nan 0.000 0.500 189 L N 4.962 126.133 121.223 -0.088 0.000 2.021 189 L HA -0.173 4.167 4.340 -0.001 0.000 0.215 189 L C 1.887 178.660 176.870 -0.161 0.000 1.074 189 L CA 1.964 56.685 54.840 -0.198 0.000 0.760 189 L CB -0.609 41.203 42.059 -0.410 0.000 0.889 189 L HN 0.886 nan 8.230 nan 0.000 0.433 190 I N -3.810 116.687 120.570 -0.122 0.000 3.291 190 I HA -0.122 4.048 4.170 -0.001 0.000 0.279 190 I C 1.768 177.848 176.117 -0.062 0.000 1.294 190 I CA 0.783 62.025 61.300 -0.096 0.000 1.428 190 I CB -0.424 37.531 38.000 -0.075 0.000 1.070 190 I HN 0.213 nan 8.210 nan 0.000 0.478 191 L N 1.261 122.456 121.223 -0.047 0.000 2.313 191 L HA -0.009 4.331 4.340 -0.001 0.000 0.214 191 L C 2.290 179.143 176.870 -0.029 0.000 1.119 191 L CA 1.500 56.324 54.840 -0.028 0.000 0.809 191 L CB -0.535 41.519 42.059 -0.010 0.000 0.933 191 L HN 0.503 nan 8.230 nan 0.000 0.449 192 T N -6.112 108.418 114.554 -0.041 0.000 2.959 192 T HA 0.198 4.548 4.350 -0.001 0.000 0.254 192 T C 0.115 174.791 174.700 -0.041 0.000 1.003 192 T CA -0.328 61.755 62.100 -0.028 0.000 0.950 192 T CB 0.325 69.187 68.868 -0.011 0.000 1.090 192 T HN 0.029 nan 8.240 nan 0.000 0.503 193 D N 0.713 121.070 120.400 -0.071 0.000 2.738 193 D HA 0.504 5.143 4.640 -0.001 0.000 0.237 193 D C -0.856 175.393 176.300 -0.084 0.000 1.123 193 D CA -0.690 53.261 54.000 -0.082 0.000 0.856 193 D CB 1.764 42.484 40.800 -0.134 0.000 1.552 193 D HN 0.059 nan 8.370 nan 0.000 0.480 194 R N 1.198 121.658 120.500 -0.067 0.000 2.196 194 R HA 0.234 4.574 4.340 -0.001 0.000 0.340 194 R C 0.956 177.218 176.300 -0.063 0.000 1.043 194 R CA -0.376 55.688 56.100 -0.059 0.000 0.883 194 R CB 0.915 31.187 30.300 -0.047 0.000 1.078 194 R HN 0.349 nan 8.270 nan 0.000 0.462 195 V N 0.766 120.640 119.914 -0.067 0.000 3.235 195 V HA 0.095 4.215 4.120 -0.001 0.000 0.259 195 V C 0.775 176.849 176.094 -0.033 0.000 1.133 195 V CA 0.537 62.800 62.300 -0.062 0.000 1.128 195 V CB -0.962 30.816 31.823 -0.076 0.000 0.757 195 V HN 0.733 nan 8.190 nan 0.000 0.469 221 I N 4.149 124.750 120.570 0.050 0.000 2.306 221 I HA 0.317 4.487 4.170 -0.001 0.000 0.288 221 I C -1.503 174.632 176.117 0.030 0.000 1.036 221 I CA -2.189 59.139 61.300 0.046 0.000 1.221 221 I CB 2.201 40.228 38.000 0.046 0.000 1.385 221 I HN 0.554 nan 8.210 nan 0.000 0.472 222 P HA -0.185 nan 4.420 nan 0.000 0.216 222 P C 1.657 178.967 177.300 0.016 0.000 1.154 222 P CA 1.641 64.748 63.100 0.011 0.000 0.865 222 P CB 0.149 31.848 31.700 -0.002 0.000 0.789 223 M N -2.889 116.725 119.600 0.023 0.000 2.476 223 M HA 0.067 4.547 4.480 -0.001 0.000 0.262 223 M C 1.112 177.424 176.300 0.021 0.000 1.079 223 M CA 1.326 56.639 55.300 0.022 0.000 1.104 223 M CB -0.688 31.929 32.600 0.028 0.000 1.409 223 M HN 0.088 nan 8.290 nan 0.000 0.467 224 G N 2.808 111.622 108.800 0.022 0.000 2.182 224 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 224 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 224 G C -0.060 174.851 174.900 0.019 0.000 1.042 224 G CA 0.498 45.610 45.100 0.020 0.000 0.775 224 G HN 0.610 nan 8.290 nan 0.000 0.501 225 R N -2.301 118.212 120.500 0.022 0.000 2.690 225 R HA 0.679 5.019 4.340 -0.001 0.000 0.269 225 R C -0.849 175.464 176.300 0.022 0.000 1.037 225 R CA -1.069 55.042 56.100 0.019 0.000 0.877 225 R CB 1.024 31.334 30.300 0.017 0.000 1.255 225 R HN 0.253 nan 8.270 nan 0.000 0.467 226 V N 1.195 121.119 119.914 0.017 0.000 2.834 226 V HA 0.414 4.534 4.120 -0.001 0.000 0.301 226 V C 1.017 177.121 176.094 0.017 0.000 1.066 226 V CA 0.434 62.743 62.300 0.015 0.000 1.052 226 V CB 1.497 33.324 31.823 0.006 0.000 1.021 226 V HN 0.874 nan 8.190 nan 0.000 0.480 227 G N 2.743 111.555 108.800 0.020 0.000 2.527 227 G HA2 0.311 4.271 3.960 -0.001 0.000 0.248 227 G HA3 0.311 4.271 3.960 -0.001 0.000 0.248 227 G C -0.332 174.580 174.900 0.020 0.000 1.231 227 G CA -0.502 44.612 45.100 0.023 0.000 0.838 227 G HN 0.702 nan 8.290 nan 0.000 0.570 228 K N 2.505 122.919 120.400 0.023 0.000 2.218 228 K HA 0.203 4.523 4.320 -0.001 0.000 0.276 228 K C -1.539 175.079 176.600 0.031 0.000 1.022 228 K CA -1.474 54.828 56.287 0.025 0.000 0.946 228 K CB 1.779 34.294 32.500 0.025 0.000 1.000 228 K HN 0.138 nan 8.250 nan 0.000 0.468 229 P HA -0.201 nan 4.420 nan 0.000 0.216 229 P C 0.276 177.605 177.300 0.048 0.000 1.150 229 P CA 1.324 64.453 63.100 0.048 0.000 0.843 229 P CB 0.299 32.039 31.700 0.066 0.000 0.787 230 E N -0.273 119.955 120.200 0.047 0.000 2.110 230 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 230 E C 1.933 178.554 176.600 0.035 0.000 0.988 230 E CA 1.137 57.562 56.400 0.040 0.000 0.804 230 E CB -0.671 29.052 29.700 0.038 0.000 0.745 230 E HN 0.430 nan 8.360 nan 0.000 0.458 231 E N 0.265 120.485 120.200 0.033 0.000 2.077 231 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 231 E C 1.978 178.598 176.600 0.035 0.000 0.989 231 E CA 0.634 57.053 56.400 0.030 0.000 0.800 231 E CB -0.125 29.592 29.700 0.028 0.000 0.746 231 E HN 0.169 nan 8.360 nan 0.000 0.452 232 L N 0.879 122.124 121.223 0.037 0.000 2.027 232 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 232 L C 2.338 179.235 176.870 0.045 0.000 1.074 232 L CA 1.799 56.663 54.840 0.041 0.000 0.745 232 L CB -0.926 41.156 42.059 0.039 0.000 0.898 232 L HN 0.067 nan 8.230 nan 0.000 0.433 233 A N -0.641 122.203 122.820 0.039 0.000 1.940 233 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 233 A C 2.393 180.004 177.584 0.046 0.000 1.176 233 A CA 2.031 54.088 52.037 0.034 0.000 0.631 233 A CB -0.663 18.348 19.000 0.018 0.000 0.814 233 A HN 0.578 nan 8.150 nan 0.000 0.446 234 S N -0.414 115.316 115.700 0.050 0.000 2.368 234 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 234 S C 1.855 176.518 174.600 0.105 0.000 1.030 234 S CA 1.488 59.728 58.200 0.067 0.000 0.999 234 S CB -0.480 62.750 63.200 0.049 0.000 0.844 234 S HN 0.400 nan 8.310 nan 0.000 0.459 235 V N 1.369 121.338 119.914 0.092 0.000 2.427 235 V HA -0.099 4.021 4.120 -0.001 0.000 0.248 235 V C 2.280 178.467 176.094 0.155 0.000 1.051 235 V CA 1.150 63.527 62.300 0.128 0.000 1.048 235 V CB -0.844 31.029 31.823 0.084 0.000 0.666 235 V HN 0.323 nan 8.190 nan 0.000 0.456 236 V N 0.553 120.528 119.914 0.103 0.000 2.295 236 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 236 V C 2.804 178.946 176.094 0.080 0.000 1.049 236 V CA 2.031 64.380 62.300 0.082 0.000 1.024 236 V CB -1.190 30.665 31.823 0.053 0.000 0.648 236 V HN 0.544 nan 8.190 nan 0.000 0.447 237 A N -0.302 122.569 122.820 0.084 0.000 1.892 237 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 237 A C 2.152 179.794 177.584 0.097 0.000 1.188 237 A CA 2.427 54.512 52.037 0.080 0.000 0.631 237 A CB -0.855 18.192 19.000 0.079 0.000 0.822 237 A HN 0.568 nan 8.150 nan 0.000 0.447 238 F N 0.364 120.336 119.950 0.036 0.000 2.134 238 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 238 F C 1.900 177.727 175.800 0.044 0.000 1.097 238 F CA 1.763 59.788 58.000 0.041 0.000 1.264 238 F CB -0.173 38.848 39.000 0.034 0.000 1.001 238 F HN 0.144 nan 8.300 nan 0.000 0.479 239 L N 0.027 121.250 121.223 0.000 0.000 2.141 239 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 239 L C 2.576 179.356 176.870 -0.150 0.000 1.094 239 L CA 0.993 55.777 54.840 -0.094 0.000 0.763 239 L CB -1.006 41.080 42.059 0.045 0.000 0.908 239 L HN 0.236 nan 8.230 nan 0.000 0.437 240 A N -0.413 122.363 122.820 -0.074 0.000 2.239 240 A HA 0.005 4.325 4.320 -0.001 0.000 0.209 240 A C 1.307 178.906 177.584 0.025 0.000 1.171 240 A CA 0.602 52.622 52.037 -0.027 0.000 0.768 240 A CB -0.493 18.526 19.000 0.032 0.000 0.790 240 A HN 0.450 nan 8.150 nan 0.000 0.478 241 S N -1.119 114.528 115.700 -0.089 0.000 2.652 241 S HA 0.345 4.815 4.470 -0.001 0.000 0.270 241 S C 0.782 175.425 174.600 0.071 0.000 1.243 241 S CA 0.196 58.381 58.200 -0.025 0.000 0.999 241 S CB 1.328 64.428 63.200 -0.167 0.000 0.973 241 S HN 0.268 nan 8.310 nan 0.000 0.544 242 E N 1.364 121.676 120.200 0.187 0.000 2.130 242 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 242 E C 1.595 178.249 176.600 0.090 0.000 0.998 242 E CA 1.816 58.365 56.400 0.249 0.000 0.806 242 E CB -0.302 29.484 29.700 0.144 0.000 0.738 242 E HN 0.755 nan 8.360 nan 0.000 0.459 243 K N -0.616 119.769 120.400 -0.025 0.000 2.211 243 K HA 0.039 4.359 4.320 -0.001 0.000 0.203 243 K C 1.305 177.840 176.600 -0.108 0.000 1.050 243 K CA 0.884 57.149 56.287 -0.035 0.000 0.945 243 K CB 0.038 32.555 32.500 0.028 0.000 0.732 243 K HN 0.129 nan 8.250 nan 0.000 0.451 244 A N 1.394 124.025 122.820 -0.316 0.000 2.503 244 A HA 0.036 4.355 4.320 -0.001 0.000 0.263 244 A C 1.512 179.042 177.584 -0.090 0.000 1.360 244 A CA 0.024 51.896 52.037 -0.275 0.000 0.969 244 A CB -0.496 18.181 19.000 -0.539 0.000 1.000 244 A HN 0.257 nan 8.150 nan 0.000 0.530 245 S N -1.523 114.172 115.700 -0.008 0.000 2.474 245 S HA -0.038 4.431 4.470 -0.001 0.000 0.235 245 S C 1.079 175.756 174.600 0.127 0.000 0.997 245 S CA 0.773 58.987 58.200 0.023 0.000 0.949 245 S CB -0.526 62.719 63.200 0.075 0.000 0.766 245 S HN 0.598 nan 8.310 nan 0.000 0.517 246 F N 1.194 121.120 119.950 -0.040 0.000 2.653 246 F HA 0.516 5.042 4.527 -0.001 0.000 0.304 246 F C -0.107 175.679 175.800 -0.024 0.000 1.092 246 F CA -0.825 57.159 58.000 -0.026 0.000 1.279 246 F CB 0.473 39.472 39.000 -0.002 0.000 1.044 246 F HN 0.043 nan 8.300 nan 0.000 0.564 247 I N 0.572 121.141 120.570 -0.003 0.000 2.321 247 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 247 I C -0.049 176.004 176.117 -0.108 0.000 0.998 247 I CA -0.190 61.075 61.300 -0.059 0.000 1.227 247 I CB 1.657 39.670 38.000 0.022 0.000 1.368 247 I HN -0.172 nan 8.210 nan 0.000 0.466 248 T N 3.533 118.000 114.554 -0.145 0.000 2.982 248 T HA 0.538 4.888 4.350 -0.001 0.000 0.321 248 T C 0.381 175.011 174.700 -0.115 0.000 1.229 248 T CA 0.306 62.328 62.100 -0.130 0.000 1.044 248 T CB 1.475 70.251 68.868 -0.152 0.000 1.184 248 T HN 0.953 nan 8.240 nan 0.000 0.477 249 G N 1.912 110.657 108.800 -0.092 0.000 2.159 249 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.256 249 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.256 249 G C 0.374 175.236 174.900 -0.064 0.000 0.977 249 G CA 0.239 45.289 45.100 -0.085 0.000 0.652 249 G HN 1.331 nan 8.290 nan 0.000 0.531 250 A N -0.372 122.419 122.820 -0.048 0.000 2.388 250 A HA 0.687 5.006 4.320 -0.001 0.000 0.257 250 A C 0.258 177.833 177.584 -0.014 0.000 1.095 250 A CA 0.298 52.318 52.037 -0.028 0.000 0.791 250 A CB 1.222 20.216 19.000 -0.010 0.000 1.029 250 A HN 1.160 nan 8.150 nan 0.000 0.489 251 V N 4.508 124.413 119.914 -0.015 0.000 2.325 251 V HA 0.294 4.413 4.120 -0.001 0.000 0.280 251 V C -0.415 175.665 176.094 -0.023 0.000 1.016 251 V CA 0.020 62.314 62.300 -0.008 0.000 0.818 251 V CB 0.642 32.459 31.823 -0.010 0.000 1.019 251 V HN 0.700 nan 8.190 nan 0.000 0.434 252 I N 7.688 128.250 120.570 -0.014 0.000 2.330 252 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 252 I C -2.232 173.846 176.117 -0.064 0.000 1.001 252 I CA -2.047 59.230 61.300 -0.037 0.000 1.193 252 I CB 2.390 40.392 38.000 0.003 0.000 1.345 252 I HN 0.371 nan 8.210 nan 0.000 0.461 253 P HA 0.092 nan 4.420 nan 0.000 0.276 253 P C -0.402 176.855 177.300 -0.070 0.000 1.235 253 P CA -0.102 62.890 63.100 -0.180 0.000 0.772 253 P CB 1.505 32.867 31.700 -0.564 0.000 0.871 254 V N 3.746 123.661 119.914 0.001 0.000 2.405 254 V HA 0.162 4.281 4.120 -0.001 0.000 0.253 254 V C 0.195 176.320 176.094 0.051 0.000 0.963 254 V CA -0.114 62.204 62.300 0.030 0.000 1.003 254 V CB 0.381 32.224 31.823 0.032 0.000 1.251 254 V HN 0.662 nan 8.190 nan 0.000 0.520 255 D N 0.618 121.067 120.400 0.082 0.000 2.651 255 D HA 0.184 4.823 4.640 -0.001 0.000 0.280 255 D C 1.266 177.629 176.300 0.105 0.000 1.496 255 D CA 0.290 54.348 54.000 0.098 0.000 0.792 255 D CB 0.459 41.338 40.800 0.132 0.000 1.144 255 D HN 0.538 nan 8.370 nan 0.000 0.470 256 G N 0.302 109.157 108.800 0.092 0.000 2.187 256 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.261 256 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.261 256 G C 1.258 176.206 174.900 0.080 0.000 1.000 256 G CA 0.814 45.959 45.100 0.074 0.000 0.718 256 G HN 1.518 nan 8.290 nan 0.000 0.519 257 G N -1.741 107.139 108.800 0.133 0.000 2.176 257 G HA2 0.125 4.084 3.960 -0.001 0.000 0.232 257 G HA3 0.125 4.084 3.960 -0.001 0.000 0.232 257 G C 1.546 176.430 174.900 -0.026 0.000 0.986 257 G CA 1.177 46.308 45.100 0.051 0.000 0.643 257 G HN 2.007 nan 8.290 nan 0.000 0.522 258 A N 0.664 123.538 122.820 0.091 0.000 2.024 258 A HA 0.045 4.365 4.320 -0.001 0.000 0.220 258 A C 1.804 179.456 177.584 0.112 0.000 1.164 258 A CA 2.342 54.437 52.037 0.098 0.000 0.643 258 A CB -0.850 18.234 19.000 0.140 0.000 0.806 258 A HN 1.587 nan 8.150 nan 0.000 0.451 259 H N -1.315 117.815 119.070 0.100 0.000 2.518 259 H HA 0.206 4.761 4.556 -0.001 0.000 0.289 259 H C 0.818 176.185 175.328 0.065 0.000 1.051 259 H CA 0.578 56.685 56.048 0.099 0.000 1.280 259 H CB -0.698 29.114 29.762 0.084 0.000 1.380 259 H HN 0.475 nan 8.280 nan 0.000 0.566 260 I N 0.000 120.251 120.570 -0.532 0.000 2.984 260 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 260 I CA 0.000 61.075 61.300 -0.376 0.000 1.566 260 I CB 0.000 37.787 38.000 -0.355 0.000 1.214 260 I HN 0.000 nan 8.210 nan 0.000 0.494