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 3gnl_1_A DATA FIRST_RESID 9 DATA SEQUENCE EEQLSKRLEK VASYITKNER IADIGSDHAY LPCFAVKNQT ASFAIAGEVV DATA SEQUENCE DGPFQSAQKQ VRSSGLTEQI DVRKGNGLAV IEKKDAIDTI VIAGXGGTLI DATA SEQUENCE RTILEEGAAK LAGVTKLILQ PNIAAWQLRE WSEQNNWLIT SEAILREDNK DATA SEQUENCE VYEIXVLAPS EKPVTWTKQE IFFGPCLLKE QSAIFKSKWR HEANTWQNII DATA SEQUENCE QTISNNQPVS TENQAKIREL EHKIALVEDV LKEG 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.583 176.600 -0.029 0.000 1.382 9 E CA 0.000 56.403 56.400 0.006 0.000 0.976 9 E CB 0.000 29.719 29.700 0.031 0.000 0.812 10 E N 1.748 121.900 120.200 -0.080 0.000 2.343 10 E HA 0.107 4.456 4.350 -0.001 0.000 0.269 10 E C -0.341 176.164 176.600 -0.159 0.000 1.047 10 E CA -0.500 55.809 56.400 -0.152 0.000 0.874 10 E CB 1.157 30.694 29.700 -0.272 0.000 1.033 10 E HN 0.410 nan 8.360 nan 0.000 0.409 11 Q N 2.677 122.389 119.800 -0.147 0.000 2.364 11 Q HA 0.099 4.438 4.340 -0.001 0.000 0.267 11 Q C -0.573 175.277 176.000 -0.251 0.000 0.999 11 Q CA -0.273 55.444 55.803 -0.143 0.000 0.886 11 Q CB 0.570 29.245 28.738 -0.106 0.000 1.243 11 Q HN 0.449 nan 8.270 nan 0.000 0.415 12 L N 2.666 123.707 121.223 -0.304 0.000 2.467 12 L HA 0.100 4.440 4.340 -0.001 0.000 0.270 12 L C 0.746 177.455 176.870 -0.269 0.000 1.205 12 L CA -0.326 54.300 54.840 -0.356 0.000 0.828 12 L CB 0.746 42.500 42.059 -0.508 0.000 1.101 12 L HN 0.854 nan 8.230 nan 0.000 0.479 13 S N 1.493 117.054 115.700 -0.232 0.000 2.569 13 S HA 0.040 4.510 4.470 -0.001 0.000 0.274 13 S C 0.938 175.433 174.600 -0.175 0.000 1.353 13 S CA -0.551 57.542 58.200 -0.178 0.000 1.023 13 S CB 0.825 63.930 63.200 -0.158 0.000 0.876 13 S HN 0.520 nan 8.310 nan 0.000 0.540 14 K N 1.180 121.502 120.400 -0.131 0.000 2.097 14 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 14 K C 2.291 178.821 176.600 -0.117 0.000 1.049 14 K CA 1.421 57.643 56.287 -0.107 0.000 0.933 14 K CB -0.472 31.994 32.500 -0.057 0.000 0.717 14 K HN 0.769 nan 8.250 nan 0.000 0.442 15 R N 1.081 121.487 120.500 -0.156 0.000 2.070 15 R HA -0.074 4.266 4.340 -0.001 0.000 0.233 15 R C 2.372 178.572 176.300 -0.166 0.000 1.137 15 R CA 1.211 57.186 56.100 -0.208 0.000 0.945 15 R CB -0.259 29.768 30.300 -0.455 0.000 0.845 15 R HN 0.091 nan 8.270 nan 0.000 0.430 16 L N 0.371 121.486 121.223 -0.180 0.000 2.217 16 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 16 L C 2.572 179.322 176.870 -0.201 0.000 1.107 16 L CA 1.161 55.906 54.840 -0.157 0.000 0.783 16 L CB -0.404 41.572 42.059 -0.138 0.000 0.919 16 L HN 0.414 nan 8.230 nan 0.000 0.442 17 E N 0.686 120.735 120.200 -0.252 0.000 2.077 17 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 17 E C 2.124 178.624 176.600 -0.167 0.000 0.989 17 E CA 1.205 57.427 56.400 -0.296 0.000 0.800 17 E CB 0.206 29.750 29.700 -0.259 0.000 0.746 17 E HN 0.122 nan 8.360 nan 0.000 0.452 18 K N 0.237 120.567 120.400 -0.116 0.000 2.057 18 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 18 K C 1.928 178.509 176.600 -0.031 0.000 1.050 18 K CA 1.224 57.461 56.287 -0.084 0.000 0.935 18 K CB -0.472 32.022 32.500 -0.011 0.000 0.715 18 K HN 0.046 nan 8.250 nan 0.000 0.439 19 V N 0.990 120.926 119.914 0.036 0.000 2.287 19 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 19 V C 2.317 178.490 176.094 0.132 0.000 1.053 19 V CA 2.131 64.511 62.300 0.134 0.000 1.027 19 V CB -0.960 30.894 31.823 0.052 0.000 0.646 19 V HN 0.486 nan 8.190 nan 0.000 0.447 20 A N 0.550 123.395 122.820 0.042 0.000 2.019 20 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 20 A C 2.475 180.119 177.584 0.101 0.000 1.164 20 A CA 2.034 54.135 52.037 0.107 0.000 0.644 20 A CB -0.703 18.365 19.000 0.113 0.000 0.805 20 A HN 0.723 nan 8.150 nan 0.000 0.449 21 S N -1.609 114.063 115.700 -0.047 0.000 2.474 21 S HA -0.124 4.346 4.470 -0.001 0.000 0.235 21 S C 1.353 175.818 174.600 -0.225 0.000 0.997 21 S CA 1.026 59.127 58.200 -0.165 0.000 0.949 21 S CB -0.693 62.307 63.200 -0.333 0.000 0.766 21 S HN 0.570 nan 8.310 nan 0.000 0.517 22 Y N 1.167 121.511 120.300 0.073 0.000 2.466 22 Y HA 0.491 5.041 4.550 -0.000 0.000 0.272 22 Y C 0.522 176.466 175.900 0.075 0.000 1.169 22 Y CA -0.907 57.235 58.100 0.070 0.000 1.285 22 Y CB -0.197 38.303 38.460 0.066 0.000 1.078 22 Y HN 0.270 nan 8.280 nan 0.000 0.523 23 I N 0.924 121.604 120.570 0.182 0.000 2.312 23 I HA 0.162 4.331 4.170 -0.001 0.000 0.290 23 I C 0.734 176.913 176.117 0.102 0.000 1.008 23 I CA 0.071 61.456 61.300 0.141 0.000 1.226 23 I CB 1.209 39.287 38.000 0.130 0.000 1.371 23 I HN 0.085 nan 8.210 nan 0.000 0.468 24 T N 0.398 115.007 114.554 0.092 0.000 3.028 24 T HA 0.201 4.550 4.350 -0.001 0.000 0.262 24 T C 0.848 175.580 174.700 0.053 0.000 0.916 24 T CA -0.286 61.854 62.100 0.066 0.000 0.873 24 T CB 0.110 69.023 68.868 0.075 0.000 1.232 24 T HN 0.385 nan 8.240 nan 0.000 0.529 25 K N 2.506 122.943 120.400 0.061 0.000 2.726 25 K HA 0.368 4.688 4.320 -0.001 0.000 0.209 25 K C 0.171 176.800 176.600 0.048 0.000 1.082 25 K CA -0.304 56.014 56.287 0.052 0.000 1.081 25 K CB -0.009 32.526 32.500 0.059 0.000 0.830 25 K HN 0.340 nan 8.250 nan 0.000 0.470 26 N N 2.671 121.396 118.700 0.043 0.000 2.705 26 N HA -0.193 4.546 4.740 -0.001 0.000 0.255 26 N C -1.176 174.371 175.510 0.062 0.000 1.008 26 N CA 0.385 53.461 53.050 0.043 0.000 0.742 26 N CB -0.268 38.238 38.487 0.033 0.000 0.906 26 N HN 0.463 nan 8.380 nan 0.000 0.541 27 E N 0.487 120.731 120.200 0.074 0.000 2.318 27 E HA 0.263 4.613 4.350 -0.001 0.000 0.265 27 E C -0.095 176.578 176.600 0.121 0.000 1.069 27 E CA -0.508 55.947 56.400 0.092 0.000 0.893 27 E CB 0.802 30.559 29.700 0.095 0.000 1.076 27 E HN 0.242 nan 8.360 nan 0.000 0.414 28 R N 1.982 122.570 120.500 0.148 0.000 2.196 28 R HA 0.318 4.658 4.340 -0.001 0.000 0.340 28 R C 0.028 176.438 176.300 0.183 0.000 1.043 28 R CA -0.206 56.033 56.100 0.232 0.000 0.883 28 R CB -0.053 30.404 30.300 0.261 0.000 1.078 28 R HN 0.499 nan 8.270 nan 0.000 0.462 29 I N -1.208 119.440 120.570 0.130 0.000 2.750 29 I HA 0.827 4.996 4.170 -0.001 0.000 0.308 29 I C -0.714 175.419 176.117 0.025 0.000 1.016 29 I CA -1.074 60.268 61.300 0.070 0.000 1.098 29 I CB 2.312 40.339 38.000 0.046 0.000 1.279 29 I HN 0.489 nan 8.210 nan 0.000 0.454 30 A N 3.089 125.926 122.820 0.028 0.000 2.335 30 A HA 0.502 4.821 4.320 -0.001 0.000 0.304 30 A C -1.420 176.157 177.584 -0.011 0.000 1.118 30 A CA -0.414 51.622 52.037 -0.001 0.000 0.757 30 A CB 1.092 20.108 19.000 0.027 0.000 1.188 30 A HN 0.758 nan 8.150 nan 0.000 0.460 31 D N 3.100 123.483 120.400 -0.029 0.000 2.412 31 D HA 0.374 5.014 4.640 -0.001 0.000 0.224 31 D C -0.234 176.046 176.300 -0.034 0.000 1.093 31 D CA -0.245 53.739 54.000 -0.027 0.000 0.850 31 D CB 0.432 41.218 40.800 -0.025 0.000 1.046 31 D HN 0.297 nan 8.370 nan 0.000 0.507 32 I N 2.890 123.436 120.570 -0.040 0.000 2.371 32 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 32 I C 1.552 177.640 176.117 -0.048 0.000 1.028 32 I CA -0.320 60.953 61.300 -0.046 0.000 1.345 32 I CB 0.449 38.412 38.000 -0.062 0.000 1.407 32 I HN 0.736 nan 8.210 nan 0.000 0.501 33 G N 4.519 113.294 108.800 -0.043 0.000 2.295 33 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.287 33 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.287 33 G C 0.427 175.298 174.900 -0.048 0.000 1.055 33 G CA 0.547 45.620 45.100 -0.045 0.000 0.922 33 G HN 0.740 nan 8.290 nan 0.000 0.503 34 S N -0.499 115.171 115.700 -0.050 0.000 2.549 34 S HA 0.268 4.738 4.470 -0.001 0.000 0.286 34 S C 0.572 175.126 174.600 -0.077 0.000 1.314 34 S CA 0.144 58.310 58.200 -0.056 0.000 1.062 34 S CB 0.663 63.826 63.200 -0.061 0.000 0.865 34 S HN 0.438 nan 8.310 nan 0.000 0.498 35 D N 3.203 123.573 120.400 -0.050 0.000 2.416 35 D HA 0.130 4.770 4.640 -0.001 0.000 0.240 35 D C 0.398 176.597 176.300 -0.169 0.000 1.250 35 D CA 0.214 54.200 54.000 -0.024 0.000 0.967 35 D CB -0.681 40.155 40.800 0.060 0.000 1.059 35 D HN 0.763 nan 8.370 nan 0.000 0.512 36 H N 2.563 121.373 119.070 -0.432 0.000 3.010 36 H HA -0.262 4.294 4.556 -0.000 0.000 0.272 36 H C 1.221 176.245 175.328 -0.508 0.000 1.151 36 H CA 0.995 56.666 56.048 -0.628 0.000 1.159 36 H CB -1.734 27.294 29.762 -1.224 0.000 1.295 36 H HN 0.571 nan 8.280 nan 0.000 0.344 37 A N -2.156 120.539 122.820 -0.209 0.000 2.829 37 A HA -0.383 3.936 4.320 -0.001 0.000 0.267 37 A C 1.439 179.025 177.584 0.003 0.000 1.370 37 A CA 1.726 53.706 52.037 -0.096 0.000 0.900 37 A CB -2.333 16.613 19.000 -0.090 0.000 1.044 37 A HN 0.569 nan 8.150 nan 0.000 0.691 38 Y N -1.041 119.285 120.300 0.044 0.000 2.128 38 Y HA -0.113 4.437 4.550 -0.000 0.000 0.284 38 Y C 2.364 178.288 175.900 0.040 0.000 1.154 38 Y CA 1.610 59.725 58.100 0.026 0.000 1.149 38 Y CB -0.742 37.705 38.460 -0.020 0.000 0.976 38 Y HN 0.594 nan 8.280 nan 0.000 0.505 39 L N 0.094 121.427 121.223 0.183 0.000 2.017 39 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 39 L C -0.703 176.266 176.870 0.165 0.000 1.073 39 L CA 1.585 56.507 54.840 0.137 0.000 0.745 39 L CB -1.344 40.754 42.059 0.066 0.000 0.894 39 L HN 0.076 nan 8.230 nan 0.000 0.432 40 P HA -0.132 nan 4.420 nan 0.000 0.215 40 P C 1.831 179.171 177.300 0.066 0.000 1.153 40 P CA 1.626 64.753 63.100 0.044 0.000 0.853 40 P CB -0.192 31.494 31.700 -0.022 0.000 0.788 41 C N -1.976 117.383 119.300 0.099 0.000 2.446 41 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 41 C C 2.512 177.582 174.990 0.133 0.000 1.275 41 C CA 0.344 59.422 59.018 0.099 0.000 1.727 41 C CB -2.021 25.790 27.740 0.119 0.000 2.010 41 C HN 0.207 nan 8.230 nan 0.000 0.486 42 F N 2.320 122.286 119.950 0.028 0.000 2.134 42 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 42 F C 2.275 178.078 175.800 0.006 0.000 1.097 42 F CA 1.681 59.688 58.000 0.012 0.000 1.264 42 F CB -0.317 38.690 39.000 0.011 0.000 1.001 42 F HN 0.142 nan 8.300 nan 0.000 0.479 43 A N -0.493 122.394 122.820 0.113 0.000 1.970 43 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 43 A C 2.224 179.772 177.584 -0.061 0.000 1.170 43 A CA 1.375 53.410 52.037 -0.004 0.000 0.645 43 A CB -1.150 17.919 19.000 0.114 0.000 0.816 43 A HN 0.266 nan 8.150 nan 0.000 0.447 44 V N 0.316 120.214 119.914 -0.026 0.000 2.379 44 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 44 V C 2.517 178.576 176.094 -0.058 0.000 1.044 44 V CA 1.927 64.210 62.300 -0.028 0.000 1.036 44 V CB -0.496 31.320 31.823 -0.012 0.000 0.664 44 V HN 0.407 nan 8.190 nan 0.000 0.453 45 K N 1.342 121.693 120.400 -0.082 0.000 2.057 45 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 45 K C 1.751 178.263 176.600 -0.148 0.000 1.049 45 K CA 1.750 57.980 56.287 -0.096 0.000 0.931 45 K CB -0.564 31.884 32.500 -0.087 0.000 0.714 45 K HN 0.691 nan 8.250 nan 0.000 0.440 46 N N 0.584 119.128 118.700 -0.259 0.000 2.398 46 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 46 N C -0.066 175.341 175.510 -0.171 0.000 1.122 46 N CA 0.335 53.219 53.050 -0.276 0.000 0.866 46 N CB 0.157 38.339 38.487 -0.508 0.000 0.970 46 N HN 0.167 nan 8.380 nan 0.000 0.462 47 Q N -2.318 117.411 119.800 -0.118 0.000 2.342 47 Q HA -0.212 4.128 4.340 -0.001 0.000 0.196 47 Q C 0.507 176.483 176.000 -0.040 0.000 0.629 47 Q CA 1.446 57.213 55.803 -0.060 0.000 1.365 47 Q CB -2.606 26.106 28.738 -0.043 0.000 1.406 47 Q HN 0.701 nan 8.270 nan 0.000 0.840 48 T N -2.706 111.812 114.554 -0.060 0.000 2.995 48 T HA 0.354 4.703 4.350 -0.001 0.000 0.269 48 T C 0.712 175.422 174.700 0.016 0.000 1.091 48 T CA 0.719 62.808 62.100 -0.018 0.000 1.128 48 T CB 0.231 69.090 68.868 -0.015 0.000 0.891 48 T HN 0.492 nan 8.240 nan 0.000 0.492 49 A N 0.954 123.782 122.820 0.013 0.000 2.365 49 A HA 0.700 5.020 4.320 -0.001 0.000 0.318 49 A C 1.059 178.672 177.584 0.050 0.000 1.091 49 A CA -0.255 51.807 52.037 0.042 0.000 0.763 49 A CB 1.625 20.649 19.000 0.041 0.000 1.248 49 A HN 0.293 nan 8.150 nan 0.000 0.442 50 S N 0.495 116.249 115.700 0.090 0.000 2.503 50 S HA 0.413 4.882 4.470 -0.001 0.000 0.215 50 S C -0.073 174.650 174.600 0.205 0.000 1.003 50 S CA 0.266 58.534 58.200 0.114 0.000 0.910 50 S CB -0.118 63.143 63.200 0.102 0.000 0.790 50 S HN 1.333 nan 8.310 nan 0.000 0.514 51 F N 0.630 120.593 119.950 0.022 0.000 2.672 51 F HA 0.666 5.192 4.527 -0.000 0.000 0.311 51 F C -1.646 174.172 175.800 0.030 0.000 1.113 51 F CA -0.791 57.224 58.000 0.023 0.000 0.996 51 F CB 0.970 39.984 39.000 0.023 0.000 1.286 51 F HN 0.156 nan 8.300 nan 0.000 0.441 52 A N 5.692 127.952 122.820 -0.935 0.000 2.449 52 A HA 0.811 5.131 4.320 -0.001 0.000 0.302 52 A C -1.667 175.367 177.584 -0.916 0.000 1.048 52 A CA -0.679 50.941 52.037 -0.694 0.000 0.708 52 A CB 1.339 20.159 19.000 -0.299 0.000 1.274 52 A HN 0.711 nan 8.150 nan 0.000 0.410 53 I N 1.740 122.019 120.570 -0.485 0.000 2.331 53 I HA 0.497 4.667 4.170 -0.001 0.000 0.292 53 I C 0.623 176.662 176.117 -0.131 0.000 0.998 53 I CA -0.234 60.929 61.300 -0.229 0.000 1.267 53 I CB 1.845 39.818 38.000 -0.046 0.000 1.386 53 I HN 0.709 nan 8.210 nan 0.000 0.476 54 A N 5.478 128.242 122.820 -0.094 0.000 2.273 54 A HA 0.689 5.009 4.320 -0.001 0.000 0.320 54 A C 0.256 177.837 177.584 -0.005 0.000 1.358 54 A CA -0.456 51.548 52.037 -0.054 0.000 0.910 54 A CB 0.346 19.305 19.000 -0.068 0.000 1.159 54 A HN 0.826 nan 8.150 nan 0.000 0.526 55 G N 1.789 110.585 108.800 -0.006 0.000 2.377 55 G HA2 0.579 4.539 3.960 -0.001 0.000 0.299 55 G HA3 0.579 4.539 3.960 -0.001 0.000 0.299 55 G C -0.598 174.311 174.900 0.016 0.000 1.150 55 G CA -0.273 44.835 45.100 0.012 0.000 0.847 55 G HN 0.633 nan 8.290 nan 0.000 0.501 56 E N 1.201 121.424 120.200 0.039 0.000 2.356 56 E HA 0.208 4.558 4.350 -0.001 0.000 0.275 56 E C 0.059 176.645 176.600 -0.024 0.000 0.904 56 E CA -0.885 55.533 56.400 0.029 0.000 0.757 56 E CB 2.072 31.844 29.700 0.121 0.000 1.232 56 E HN 0.219 nan 8.360 nan 0.000 0.442 57 V N 1.101 120.993 119.914 -0.038 0.000 3.125 57 V HA 0.071 4.190 4.120 -0.001 0.000 0.249 57 V C 0.417 176.467 176.094 -0.073 0.000 1.113 57 V CA 0.825 63.086 62.300 -0.065 0.000 1.106 57 V CB 0.833 32.624 31.823 -0.055 0.000 0.768 57 V HN 0.480 nan 8.190 nan 0.000 0.468 58 V N -3.632 116.257 119.914 -0.043 0.000 3.141 58 V HA 0.619 4.739 4.120 -0.001 0.000 0.312 58 V C 0.909 177.013 176.094 0.017 0.000 1.157 58 V CA -0.481 61.799 62.300 -0.033 0.000 1.041 58 V CB 1.300 33.108 31.823 -0.026 0.000 1.071 58 V HN 0.075 nan 8.190 nan 0.000 0.441 59 D N 1.849 122.263 120.400 0.024 0.000 2.092 59 D HA -0.061 4.579 4.640 -0.001 0.000 0.193 59 D C 2.034 178.381 176.300 0.079 0.000 0.994 59 D CA 2.445 56.495 54.000 0.083 0.000 0.828 59 D CB -0.620 40.212 40.800 0.053 0.000 0.963 59 D HN 0.897 nan 8.370 nan 0.000 0.450 60 G N 1.328 110.140 108.800 0.020 0.000 2.545 60 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 60 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 60 G C -0.771 174.091 174.900 -0.064 0.000 1.218 60 G CA 0.901 45.990 45.100 -0.018 0.000 0.787 60 G HN 0.310 nan 8.290 nan 0.000 0.571 61 P HA -0.032 nan 4.420 nan 0.000 0.219 61 P C 1.510 178.757 177.300 -0.088 0.000 1.150 61 P CA 0.454 63.460 63.100 -0.157 0.000 0.814 61 P CB -0.072 31.556 31.700 -0.119 0.000 0.787 62 F N 0.878 120.749 119.950 -0.131 0.000 2.102 62 F HA -0.189 4.337 4.527 -0.001 0.000 0.298 62 F C 2.136 177.874 175.800 -0.104 0.000 1.105 62 F CA 1.726 59.662 58.000 -0.106 0.000 1.239 62 F CB -0.905 38.051 39.000 -0.073 0.000 0.991 62 F HN -0.165 nan 8.300 nan 0.000 0.474 63 Q N 0.107 119.801 119.800 -0.177 0.000 2.084 63 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 63 Q C 2.480 178.339 176.000 -0.236 0.000 0.978 63 Q CA 2.374 58.025 55.803 -0.254 0.000 0.844 63 Q CB -0.322 28.358 28.738 -0.097 0.000 0.898 63 Q HN 0.569 nan 8.270 nan 0.000 0.426 64 S N -0.166 115.403 115.700 -0.218 0.000 2.402 64 S HA -0.057 4.413 4.470 -0.001 0.000 0.229 64 S C 2.075 176.529 174.600 -0.243 0.000 1.021 64 S CA 0.743 58.813 58.200 -0.217 0.000 0.974 64 S CB -0.277 62.722 63.200 -0.335 0.000 0.800 64 S HN 0.378 nan 8.310 nan 0.000 0.484 65 A N 1.672 124.312 122.820 -0.300 0.000 1.897 65 A HA -0.045 4.274 4.320 -0.001 0.000 0.215 65 A C 2.335 179.781 177.584 -0.230 0.000 1.181 65 A CA 1.274 53.161 52.037 -0.250 0.000 0.620 65 A CB -0.789 18.080 19.000 -0.218 0.000 0.821 65 A HN 0.574 nan 8.150 nan 0.000 0.443 66 Q N -0.252 119.347 119.800 -0.335 0.000 2.096 66 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 66 Q C 2.041 177.933 176.000 -0.180 0.000 0.982 66 Q CA 1.921 57.539 55.803 -0.309 0.000 0.850 66 Q CB -0.180 28.283 28.738 -0.458 0.000 0.901 66 Q HN 0.638 nan 8.270 nan 0.000 0.422 67 K N 0.053 120.360 120.400 -0.155 0.000 2.103 67 K HA -0.190 4.129 4.320 -0.001 0.000 0.204 67 K C 2.116 178.689 176.600 -0.044 0.000 1.052 67 K CA 1.157 57.394 56.287 -0.083 0.000 0.945 67 K CB -0.009 32.454 32.500 -0.061 0.000 0.722 67 K HN 0.040 nan 8.250 nan 0.000 0.443 68 Q N 1.181 120.956 119.800 -0.042 0.000 2.079 68 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 68 Q C 1.833 177.833 176.000 -0.000 0.000 0.974 68 Q CA 1.444 57.251 55.803 0.007 0.000 0.840 68 Q CB -0.147 28.595 28.738 0.007 0.000 0.898 68 Q HN 0.043 nan 8.270 nan 0.000 0.430 69 V N 0.091 119.982 119.914 -0.038 0.000 2.343 69 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 69 V C 2.535 178.615 176.094 -0.023 0.000 1.051 69 V CA 2.004 64.285 62.300 -0.033 0.000 1.036 69 V CB -0.618 31.169 31.823 -0.061 0.000 0.654 69 V HN 0.242 nan 8.190 nan 0.000 0.451 70 R N -0.670 119.810 120.500 -0.034 0.000 2.073 70 R HA -0.134 4.206 4.340 -0.001 0.000 0.234 70 R C 2.700 178.995 176.300 -0.008 0.000 1.134 70 R CA 1.456 57.542 56.100 -0.023 0.000 0.952 70 R CB -1.322 28.958 30.300 -0.034 0.000 0.850 70 R HN 0.700 nan 8.270 nan 0.000 0.433 71 S N 0.069 115.768 115.700 -0.002 0.000 2.419 71 S HA -0.110 4.360 4.470 -0.001 0.000 0.235 71 S C 1.759 176.369 174.600 0.016 0.000 1.019 71 S CA 1.708 59.914 58.200 0.010 0.000 0.982 71 S CB -0.253 62.960 63.200 0.021 0.000 0.789 71 S HN 0.479 nan 8.310 nan 0.000 0.490 72 S N -0.269 115.442 115.700 0.019 0.000 2.558 72 S HA 0.332 4.802 4.470 -0.001 0.000 0.217 72 S C 1.251 175.859 174.600 0.012 0.000 0.975 72 S CA 0.512 58.726 58.200 0.022 0.000 0.912 72 S CB 0.094 63.315 63.200 0.034 0.000 0.776 72 S HN 0.920 nan 8.310 nan 0.000 0.526 73 G N 1.505 110.309 108.800 0.007 0.000 2.198 73 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 73 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 73 G C 0.309 175.214 174.900 0.007 0.000 1.025 73 G CA 0.257 45.360 45.100 0.006 0.000 0.769 73 G HN 0.526 nan 8.290 nan 0.000 0.507 74 L N 0.783 122.009 121.223 0.005 0.000 2.910 74 L HA 0.159 4.499 4.340 -0.001 0.000 0.252 74 L C 2.566 179.439 176.870 0.005 0.000 1.195 74 L CA 0.700 55.544 54.840 0.006 0.000 1.003 74 L CB 0.002 42.062 42.059 0.001 0.000 1.328 74 L HN 0.420 nan 8.230 nan 0.000 0.540 75 T N -3.608 110.949 114.554 0.005 0.000 2.849 75 T HA -0.152 4.197 4.350 -0.001 0.000 0.270 75 T C 1.489 176.211 174.700 0.036 0.000 1.066 75 T CA 0.977 63.083 62.100 0.010 0.000 1.130 75 T CB -0.037 68.834 68.868 0.005 0.000 0.864 75 T HN 0.192 nan 8.240 nan 0.000 0.481 76 E N 1.236 121.462 120.200 0.043 0.000 2.285 76 E HA 0.028 4.378 4.350 -0.001 0.000 0.194 76 E C 2.051 178.720 176.600 0.115 0.000 0.997 76 E CA 0.747 57.188 56.400 0.068 0.000 0.845 76 E CB -0.126 29.604 29.700 0.050 0.000 0.782 76 E HN 0.716 nan 8.360 nan 0.000 0.491 77 Q N -0.438 119.420 119.800 0.096 0.000 2.317 77 Q HA 0.288 4.627 4.340 -0.001 0.000 0.220 77 Q C 0.084 176.096 176.000 0.019 0.000 0.873 77 Q CA 0.095 55.980 55.803 0.137 0.000 0.936 77 Q CB 1.223 30.011 28.738 0.082 0.000 1.105 77 Q HN 0.126 nan 8.270 nan 0.000 0.520 78 I N 1.234 121.778 120.570 -0.045 0.000 2.478 78 I HA 0.269 4.439 4.170 -0.001 0.000 0.287 78 I C -1.297 174.760 176.117 -0.101 0.000 1.042 78 I CA -0.872 60.315 61.300 -0.188 0.000 1.067 78 I CB 2.025 39.943 38.000 -0.138 0.000 1.233 78 I HN -0.187 nan 8.210 nan 0.000 0.431 79 D N 6.062 126.375 120.400 -0.144 0.000 2.274 79 D HA 0.333 4.973 4.640 -0.001 0.000 0.239 79 D C -0.361 175.925 176.300 -0.023 0.000 1.104 79 D CA -0.150 53.848 54.000 -0.003 0.000 0.840 79 D CB 2.483 43.351 40.800 0.113 0.000 1.100 79 D HN 0.039 nan 8.370 nan 0.000 0.477 80 V N 4.096 124.017 119.914 0.012 0.000 2.383 80 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 80 V C 0.495 176.730 176.094 0.234 0.000 1.036 80 V CA -0.513 61.816 62.300 0.049 0.000 0.889 80 V CB 0.870 32.641 31.823 -0.086 0.000 0.985 80 V HN 0.300 nan 8.190 nan 0.000 0.459 81 R N 3.114 123.762 120.500 0.246 0.000 2.621 81 R HA 0.524 4.864 4.340 -0.001 0.000 0.292 81 R C -0.816 175.537 176.300 0.089 0.000 0.969 81 R CA -1.019 55.203 56.100 0.204 0.000 0.887 81 R CB 2.606 32.957 30.300 0.086 0.000 1.180 81 R HN 0.604 nan 8.270 nan 0.000 0.450 82 K N 1.121 121.383 120.400 -0.230 0.000 2.258 82 K HA 0.543 4.863 4.320 -0.001 0.000 0.284 82 K C -0.609 175.866 176.600 -0.208 0.000 1.051 82 K CA -0.089 55.949 56.287 -0.416 0.000 0.923 82 K CB 1.290 33.252 32.500 -0.896 0.000 1.046 82 K HN 0.802 nan 8.250 nan 0.000 0.474 83 G N 2.333 111.050 108.800 -0.138 0.000 2.411 83 G HA2 0.085 4.044 3.960 -0.001 0.000 0.295 83 G HA3 0.085 4.044 3.960 -0.001 0.000 0.295 83 G C -1.848 173.010 174.900 -0.070 0.000 1.542 83 G CA -1.017 44.028 45.100 -0.091 0.000 0.814 83 G HN 0.552 nan 8.290 nan 0.000 0.557 84 N N 0.502 119.166 118.700 -0.060 0.000 2.411 84 N HA 0.522 5.262 4.740 -0.001 0.000 0.259 84 N C 1.202 176.684 175.510 -0.047 0.000 1.103 84 N CA 1.657 54.676 53.050 -0.052 0.000 0.954 84 N CB 0.741 39.200 38.487 -0.047 0.000 1.085 84 N HN 1.778 nan 8.380 nan 0.000 0.485 85 G N 3.106 111.875 108.800 -0.051 0.000 2.583 85 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.292 85 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.292 85 G C 0.680 175.553 174.900 -0.046 0.000 1.203 85 G CA 0.385 45.451 45.100 -0.056 0.000 0.987 85 G HN 0.565 nan 8.290 nan 0.000 0.554 86 L N 1.733 122.931 121.223 -0.043 0.000 2.627 86 L HA 0.313 4.653 4.340 -0.001 0.000 0.233 86 L C 3.044 179.909 176.870 -0.009 0.000 1.144 86 L CA 0.922 55.748 54.840 -0.025 0.000 0.892 86 L CB -0.617 41.429 42.059 -0.023 0.000 1.039 86 L HN 0.709 nan 8.230 nan 0.000 0.442 87 A N 0.569 123.380 122.820 -0.016 0.000 2.131 87 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 87 A C 2.171 179.752 177.584 -0.006 0.000 1.158 87 A CA 1.661 53.691 52.037 -0.012 0.000 0.665 87 A CB -0.541 18.445 19.000 -0.024 0.000 0.795 87 A HN 0.373 nan 8.150 nan 0.000 0.460 88 V N -2.905 117.007 119.914 -0.004 0.000 3.461 88 V HA 0.306 4.426 4.120 -0.001 0.000 0.267 88 V C 0.770 176.885 176.094 0.035 0.000 1.186 88 V CA 0.185 62.491 62.300 0.010 0.000 1.154 88 V CB -0.797 31.030 31.823 0.007 0.000 0.802 88 V HN 0.347 nan 8.190 nan 0.000 0.474 89 I N 1.026 121.617 120.570 0.035 0.000 2.437 89 I HA 0.623 4.792 4.170 -0.001 0.000 0.298 89 I C -0.088 176.059 176.117 0.051 0.000 0.984 89 I CA -0.252 61.082 61.300 0.056 0.000 1.214 89 I CB 1.718 39.750 38.000 0.054 0.000 1.365 89 I HN 0.140 nan 8.210 nan 0.000 0.469 90 E N 2.893 123.130 120.200 0.061 0.000 2.312 90 E HA 0.443 4.793 4.350 -0.001 0.000 0.267 90 E C 0.606 177.234 176.600 0.047 0.000 0.894 90 E CA -0.291 56.137 56.400 0.047 0.000 0.773 90 E CB 1.814 31.538 29.700 0.040 0.000 1.241 90 E HN 0.460 nan 8.360 nan 0.000 0.432 91 K N 2.797 123.220 120.400 0.038 0.000 2.074 91 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 91 K C 1.571 178.186 176.600 0.026 0.000 1.048 91 K CA 2.494 58.803 56.287 0.036 0.000 0.926 91 K CB -1.046 31.472 32.500 0.030 0.000 0.713 91 K HN 0.604 nan 8.250 nan 0.000 0.444 92 K N 0.117 120.526 120.400 0.015 0.000 2.442 92 K HA -0.090 4.229 4.320 -0.001 0.000 0.198 92 K C 0.967 177.554 176.600 -0.023 0.000 1.042 92 K CA 1.315 57.599 56.287 -0.005 0.000 0.958 92 K CB 0.153 32.647 32.500 -0.010 0.000 0.766 92 K HN 0.331 nan 8.250 nan 0.000 0.474 93 D N 1.548 121.950 120.400 0.004 0.000 2.310 93 D HA -0.041 4.599 4.640 -0.001 0.000 0.212 93 D C 0.537 176.838 176.300 0.002 0.000 0.965 93 D CA 1.211 55.211 54.000 0.000 0.000 0.879 93 D CB 0.025 40.894 40.800 0.115 0.000 0.921 93 D HN 0.397 nan 8.370 nan 0.000 0.510 94 A N 0.661 123.495 122.820 0.023 0.000 2.560 94 A HA -0.219 4.101 4.320 -0.001 0.000 0.299 94 A C 0.299 177.928 177.584 0.075 0.000 1.484 94 A CA 0.135 52.192 52.037 0.033 0.000 0.749 94 A CB -2.017 16.983 19.000 -0.001 0.000 1.072 94 A HN 0.192 nan 8.150 nan 0.000 0.426 95 I N 1.002 121.637 120.570 0.109 0.000 2.496 95 I HA 0.108 4.278 4.170 -0.001 0.000 0.285 95 I C 1.117 177.309 176.117 0.125 0.000 1.080 95 I CA 0.046 61.431 61.300 0.141 0.000 1.404 95 I CB 0.660 38.745 38.000 0.141 0.000 1.403 95 I HN 0.454 nan 8.210 nan 0.000 0.539 96 D N 3.651 124.127 120.400 0.127 0.000 2.262 96 D HA 0.021 4.661 4.640 -0.001 0.000 0.212 96 D C 0.260 176.643 176.300 0.138 0.000 0.964 96 D CA 1.133 55.205 54.000 0.121 0.000 0.875 96 D CB 0.663 41.527 40.800 0.107 0.000 0.996 96 D HN 0.454 nan 8.370 nan 0.000 0.497 97 T N 1.020 115.651 114.554 0.128 0.000 2.881 97 T HA 0.544 4.894 4.350 -0.001 0.000 0.290 97 T C -0.126 174.630 174.700 0.092 0.000 1.000 97 T CA -0.486 61.687 62.100 0.122 0.000 0.978 97 T CB 2.245 71.181 68.868 0.115 0.000 0.997 97 T HN -0.144 nan 8.240 nan 0.000 0.443 98 I N 2.606 123.217 120.570 0.069 0.000 2.433 98 I HA 0.506 4.676 4.170 -0.001 0.000 0.292 98 I C -0.543 175.570 176.117 -0.006 0.000 1.001 98 I CA -1.152 60.160 61.300 0.019 0.000 1.119 98 I CB 1.965 39.955 38.000 -0.018 0.000 1.289 98 I HN 0.251 nan 8.210 nan 0.000 0.438 99 V N 7.403 127.312 119.914 -0.009 0.000 2.398 99 V HA 0.482 4.601 4.120 -0.001 0.000 0.286 99 V C -0.071 175.993 176.094 -0.049 0.000 1.026 99 V CA -0.391 61.899 62.300 -0.017 0.000 0.868 99 V CB 1.651 33.479 31.823 0.008 0.000 0.982 99 V HN 0.467 nan 8.190 nan 0.000 0.443 100 I N 4.417 124.943 120.570 -0.073 0.000 2.476 100 I HA 0.761 4.931 4.170 -0.001 0.000 0.281 100 I C -0.016 176.054 176.117 -0.077 0.000 1.040 100 I CA -0.385 60.861 61.300 -0.091 0.000 1.094 100 I CB 1.650 39.565 38.000 -0.141 0.000 1.219 100 I HN 0.667 nan 8.210 nan 0.000 0.450 101 A N 4.395 127.180 122.820 -0.059 0.000 2.423 101 A HA 0.995 5.315 4.320 -0.001 0.000 0.304 101 A C 0.164 177.719 177.584 -0.048 0.000 1.104 101 A CA -0.151 51.856 52.037 -0.051 0.000 0.757 101 A CB 1.518 20.490 19.000 -0.047 0.000 1.313 101 A HN 1.152 nan 8.150 nan 0.000 0.423 105 G N -0.112 108.605 108.800 -0.138 0.000 2.469 105 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.219 105 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.219 105 G C 1.694 176.453 174.900 -0.234 0.000 1.150 105 G CA 2.438 47.413 45.100 -0.207 0.000 0.763 105 G HN 0.816 nan 8.290 nan 0.000 0.561 106 T N 1.005 115.434 114.554 -0.209 0.000 2.746 106 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 106 T C 2.213 176.826 174.700 -0.145 0.000 1.039 106 T CA 1.138 63.130 62.100 -0.181 0.000 1.142 106 T CB -0.227 68.562 68.868 -0.131 0.000 0.866 106 T HN 0.131 nan 8.240 nan 0.000 0.444 107 L N 1.187 122.335 121.223 -0.124 0.000 2.046 107 L HA 0.073 4.413 4.340 -0.001 0.000 0.208 107 L C 2.129 178.912 176.870 -0.144 0.000 1.077 107 L CA 1.443 56.217 54.840 -0.110 0.000 0.747 107 L CB -0.778 41.229 42.059 -0.087 0.000 0.896 107 L HN 0.278 nan 8.230 nan 0.000 0.432 108 I N -0.795 119.670 120.570 -0.175 0.000 2.226 108 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 108 I C 2.716 178.642 176.117 -0.319 0.000 1.100 108 I CA 1.403 62.564 61.300 -0.232 0.000 1.374 108 I CB -0.391 37.467 38.000 -0.238 0.000 1.057 108 I HN 0.306 nan 8.210 nan 0.000 0.413 109 R N 0.645 120.961 120.500 -0.307 0.000 2.083 109 R HA -0.172 4.167 4.340 -0.001 0.000 0.237 109 R C 2.314 178.466 176.300 -0.246 0.000 1.137 109 R CA 2.228 58.120 56.100 -0.346 0.000 0.951 109 R CB -0.322 29.853 30.300 -0.209 0.000 0.851 109 R HN 0.248 nan 8.270 nan 0.000 0.434 110 T N 1.125 115.584 114.554 -0.158 0.000 2.720 110 T HA -0.136 4.213 4.350 -0.001 0.000 0.268 110 T C 1.808 176.444 174.700 -0.108 0.000 1.037 110 T CA 1.617 63.660 62.100 -0.096 0.000 1.144 110 T CB -0.159 68.665 68.868 -0.074 0.000 0.864 110 T HN 0.210 nan 8.240 nan 0.000 0.444 111 I N 0.615 121.096 120.570 -0.148 0.000 2.163 111 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 111 I C 2.248 178.264 176.117 -0.168 0.000 1.085 111 I CA 1.280 62.493 61.300 -0.144 0.000 1.347 111 I CB -0.358 37.548 38.000 -0.157 0.000 1.044 111 I HN 0.211 nan 8.210 nan 0.000 0.408 112 L N 0.084 121.134 121.223 -0.289 0.000 2.093 112 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 112 L C 2.464 179.297 176.870 -0.061 0.000 1.085 112 L CA 1.453 56.087 54.840 -0.343 0.000 0.755 112 L CB -0.551 40.941 42.059 -0.945 0.000 0.904 112 L HN 0.265 nan 8.230 nan 0.000 0.435 113 E N 0.046 120.245 120.200 -0.003 0.000 2.028 113 E HA -0.191 4.159 4.350 -0.001 0.000 0.190 113 E C 2.081 178.722 176.600 0.067 0.000 0.984 113 E CA 1.015 57.491 56.400 0.127 0.000 0.800 113 E CB -0.041 29.739 29.700 0.133 0.000 0.758 113 E HN 0.479 nan 8.360 nan 0.000 0.448 114 E N 0.124 120.334 120.200 0.018 0.000 2.153 114 E HA -0.112 4.237 4.350 -0.001 0.000 0.194 114 E C 1.628 178.237 176.600 0.015 0.000 0.988 114 E CA 0.934 57.342 56.400 0.012 0.000 0.811 114 E CB -0.064 29.631 29.700 -0.009 0.000 0.746 114 E HN 0.225 nan 8.360 nan 0.000 0.466 115 G N 0.043 108.846 108.800 0.004 0.000 3.448 115 G HA2 0.259 4.218 3.960 -0.001 0.000 0.261 115 G HA3 0.259 4.218 3.960 -0.001 0.000 0.261 115 G C 1.201 176.128 174.900 0.044 0.000 1.173 115 G CA 0.341 45.447 45.100 0.009 0.000 0.835 115 G HN 0.222 nan 8.290 nan 0.000 0.534 116 A N 1.047 123.913 122.820 0.078 0.000 1.948 116 A HA 0.094 4.414 4.320 -0.001 0.000 0.220 116 A C 2.738 180.396 177.584 0.125 0.000 1.177 116 A CA 2.203 54.319 52.037 0.132 0.000 0.636 116 A CB -0.492 18.597 19.000 0.148 0.000 0.815 116 A HN 0.769 nan 8.150 nan 0.000 0.449 117 A N -0.445 122.428 122.820 0.088 0.000 1.933 117 A HA -0.139 4.181 4.320 -0.001 0.000 0.218 117 A C 1.895 179.530 177.584 0.084 0.000 1.175 117 A CA 1.717 53.802 52.037 0.079 0.000 0.628 117 A CB -0.287 18.747 19.000 0.056 0.000 0.814 117 A HN 0.352 nan 8.150 nan 0.000 0.444 118 K N -0.035 120.411 120.400 0.077 0.000 2.504 118 K HA 0.137 4.456 4.320 -0.001 0.000 0.195 118 K C 1.267 177.930 176.600 0.105 0.000 1.036 118 K CA 0.385 56.716 56.287 0.074 0.000 0.984 118 K CB -0.363 32.166 32.500 0.049 0.000 0.788 118 K HN 0.564 nan 8.250 nan 0.000 0.488 119 L N 0.892 122.203 121.223 0.147 0.000 2.554 119 L HA 0.086 4.426 4.340 -0.001 0.000 0.226 119 L C 0.826 177.839 176.870 0.237 0.000 1.137 119 L CA -0.319 54.661 54.840 0.234 0.000 0.863 119 L CB -0.406 41.863 42.059 0.350 0.000 0.985 119 L HN -0.077 nan 8.230 nan 0.000 0.451 120 A N 0.559 123.475 122.820 0.159 0.000 2.561 120 A HA 0.317 4.637 4.320 -0.001 0.000 0.251 120 A C 1.524 179.174 177.584 0.109 0.000 1.062 120 A CA 0.807 52.914 52.037 0.118 0.000 0.761 120 A CB -0.469 18.581 19.000 0.083 0.000 0.986 120 A HN 0.605 nan 8.150 nan 0.000 0.510 121 G N 1.469 110.325 108.800 0.094 0.000 2.245 121 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.264 121 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.264 121 G C 0.384 175.348 174.900 0.107 0.000 0.985 121 G CA 0.231 45.378 45.100 0.079 0.000 0.625 121 G HN 1.470 nan 8.290 nan 0.000 0.536 122 V N 1.935 121.952 119.914 0.171 0.000 2.572 122 V HA 0.442 4.561 4.120 -0.001 0.000 0.291 122 V C 1.644 177.885 176.094 0.245 0.000 1.039 122 V CA 1.303 63.741 62.300 0.231 0.000 1.055 122 V CB 1.312 33.318 31.823 0.304 0.000 0.969 122 V HN 0.737 nan 8.190 nan 0.000 0.482 123 T N 0.704 115.379 114.554 0.201 0.000 3.040 123 T HA 0.301 4.651 4.350 -0.001 0.000 0.266 123 T C 0.194 175.029 174.700 0.226 0.000 1.005 123 T CA -0.254 61.928 62.100 0.137 0.000 0.906 123 T CB 0.120 69.031 68.868 0.073 0.000 1.082 123 T HN 0.529 nan 8.240 nan 0.000 0.531 124 K N 0.948 121.537 120.400 0.316 0.000 2.550 124 K HA 0.614 4.934 4.320 -0.001 0.000 0.252 124 K C -2.028 174.729 176.600 0.262 0.000 0.943 124 K CA -0.840 55.623 56.287 0.293 0.000 0.806 124 K CB 1.679 34.290 32.500 0.184 0.000 1.289 124 K HN 0.138 nan 8.250 nan 0.000 0.435 125 L N 5.374 126.729 121.223 0.220 0.000 2.346 125 L HA 0.594 4.934 4.340 -0.001 0.000 0.276 125 L C -0.596 176.284 176.870 0.017 0.000 1.006 125 L CA -1.005 53.855 54.840 0.032 0.000 0.817 125 L CB 1.821 43.784 42.059 -0.160 0.000 1.272 125 L HN 0.537 nan 8.230 nan 0.000 0.421 126 I N 4.516 125.080 120.570 -0.009 0.000 2.411 126 I HA 0.412 4.581 4.170 -0.001 0.000 0.284 126 I C -0.715 175.375 176.117 -0.044 0.000 1.012 126 I CA -0.201 61.089 61.300 -0.017 0.000 1.119 126 I CB 1.339 39.370 38.000 0.051 0.000 1.261 126 I HN 0.347 nan 8.210 nan 0.000 0.448 127 L N 6.100 127.284 121.223 -0.066 0.000 2.346 127 L HA 0.558 4.897 4.340 -0.001 0.000 0.276 127 L C -0.317 176.525 176.870 -0.047 0.000 1.006 127 L CA -0.610 54.178 54.840 -0.086 0.000 0.817 127 L CB 1.952 43.928 42.059 -0.138 0.000 1.272 127 L HN 0.516 nan 8.230 nan 0.000 0.421 128 Q N 5.004 124.780 119.800 -0.041 0.000 2.771 128 Q HA 0.356 4.696 4.340 -0.001 0.000 0.247 128 Q C -2.753 173.244 176.000 -0.005 0.000 0.986 128 Q CA -1.571 54.230 55.803 -0.004 0.000 0.713 128 Q CB 2.222 30.958 28.738 -0.004 0.000 1.241 128 Q HN 0.279 nan 8.270 nan 0.000 0.488 129 P HA 0.197 nan 4.420 nan 0.000 0.284 129 P C -0.124 177.199 177.300 0.038 0.000 1.253 129 P CA -0.231 62.858 63.100 -0.018 0.000 0.800 129 P CB 0.829 32.492 31.700 -0.062 0.000 0.961 130 N N 2.562 121.284 118.700 0.037 0.000 2.336 130 N HA 0.143 4.883 4.740 -0.001 0.000 0.189 130 N C 0.341 175.858 175.510 0.013 0.000 1.113 130 N CA 0.063 53.157 53.050 0.073 0.000 0.858 130 N CB 0.151 38.702 38.487 0.107 0.000 0.970 130 N HN 0.430 nan 8.380 nan 0.000 0.471 131 I N -2.305 118.258 120.570 -0.012 0.000 2.908 131 I HA 0.435 4.605 4.170 -0.001 0.000 0.300 131 I C -1.061 175.024 176.117 -0.054 0.000 1.385 131 I CA -0.922 60.368 61.300 -0.016 0.000 1.004 131 I CB 1.732 39.727 38.000 -0.007 0.000 1.309 131 I HN 0.035 nan 8.210 nan 0.000 0.449 132 A N 4.183 126.987 122.820 -0.026 0.000 2.687 132 A HA -0.187 4.133 4.320 -0.001 0.000 0.299 132 A C 1.368 178.748 177.584 -0.339 0.000 1.497 132 A CA 1.284 53.211 52.037 -0.183 0.000 0.751 132 A CB -2.000 16.824 19.000 -0.293 0.000 1.048 132 A HN 1.735 nan 8.150 nan 0.000 0.464 133 A N 1.072 123.824 122.820 -0.112 0.000 1.940 133 A HA -0.092 4.228 4.320 -0.001 0.000 0.219 133 A C 1.846 179.369 177.584 -0.101 0.000 1.176 133 A CA 1.981 53.971 52.037 -0.077 0.000 0.631 133 A CB -0.993 18.031 19.000 0.040 0.000 0.814 133 A HN 1.964 nan 8.150 nan 0.000 0.446 134 W N -0.002 121.250 121.300 -0.079 0.000 2.341 134 W HA -0.220 4.439 4.660 -0.001 0.000 0.283 134 W C 1.380 177.900 176.519 0.001 0.000 1.215 134 W CA 1.264 58.562 57.345 -0.077 0.000 1.211 134 W CB -0.946 28.415 29.460 -0.164 0.000 1.131 134 W HN 0.383 nan 8.180 nan 0.000 0.552 135 Q N 1.156 120.401 119.800 -0.925 0.000 2.124 135 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 135 Q C 2.506 178.380 176.000 -0.210 0.000 0.977 135 Q CA 1.755 57.074 55.803 -0.806 0.000 0.850 135 Q CB -0.584 27.639 28.738 -0.858 0.000 0.901 135 Q HN 0.504 nan 8.270 nan 0.000 0.429 136 L N -0.114 121.019 121.223 -0.151 0.000 2.240 136 L HA -0.073 4.267 4.340 -0.001 0.000 0.211 136 L C 2.432 179.413 176.870 0.184 0.000 1.106 136 L CA 0.582 55.423 54.840 0.001 0.000 0.793 136 L CB -0.212 41.788 42.059 -0.098 0.000 0.927 136 L HN 0.121 nan 8.230 nan 0.000 0.446 137 R N 0.025 120.608 120.500 0.139 0.000 2.115 137 R HA -0.159 4.181 4.340 -0.001 0.000 0.226 137 R C 2.018 178.522 176.300 0.340 0.000 1.100 137 R CA 1.056 57.265 56.100 0.181 0.000 0.980 137 R CB -0.158 30.142 30.300 0.000 0.000 0.875 137 R HN 0.390 nan 8.270 nan 0.000 0.445 138 E N 0.346 120.739 120.200 0.320 0.000 2.047 138 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 138 E C 1.701 178.478 176.600 0.295 0.000 0.987 138 E CA 1.088 57.689 56.400 0.335 0.000 0.799 138 E CB -0.143 29.761 29.700 0.340 0.000 0.752 138 E HN 0.375 nan 8.360 nan 0.000 0.449 139 W N 1.174 122.531 121.300 0.096 0.000 2.338 139 W HA -0.262 4.397 4.660 -0.001 0.000 0.304 139 W C 2.653 179.249 176.519 0.127 0.000 1.212 139 W CA 2.365 59.746 57.345 0.061 0.000 1.264 139 W CB -0.572 28.870 29.460 -0.029 0.000 1.142 139 W HN 0.128 nan 8.180 nan 0.000 0.512 140 S N -0.104 115.837 115.700 0.401 0.000 2.370 140 S HA -0.335 4.135 4.470 -0.001 0.000 0.226 140 S C 1.904 176.605 174.600 0.168 0.000 1.033 140 S CA 1.879 60.283 58.200 0.339 0.000 1.011 140 S CB -0.773 62.798 63.200 0.619 0.000 0.852 140 S HN 0.595 nan 8.310 nan 0.000 0.457 141 E N 0.313 120.654 120.200 0.236 0.000 2.047 141 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 141 E C 2.360 178.921 176.600 -0.065 0.000 0.987 141 E CA 1.272 57.687 56.400 0.026 0.000 0.799 141 E CB -0.309 29.485 29.700 0.156 0.000 0.752 141 E HN 0.726 nan 8.360 nan 0.000 0.449 142 Q N -0.245 119.512 119.800 -0.072 0.000 2.170 142 Q HA -0.067 4.273 4.340 -0.001 0.000 0.203 142 Q C 1.169 177.038 176.000 -0.218 0.000 0.976 142 Q CA 1.070 56.798 55.803 -0.125 0.000 0.858 142 Q CB 0.104 28.781 28.738 -0.101 0.000 0.907 142 Q HN 0.298 nan 8.270 nan 0.000 0.433 143 N N 0.253 118.725 118.700 -0.379 0.000 2.204 143 N HA 0.042 4.782 4.740 -0.001 0.000 0.219 143 N C -0.671 174.768 175.510 -0.119 0.000 1.151 143 N CA -0.002 52.839 53.050 -0.349 0.000 0.867 143 N CB 0.701 38.698 38.487 -0.816 0.000 1.043 143 N HN 0.108 nan 8.380 nan 0.000 0.516 144 N N 0.560 119.191 118.700 -0.114 0.000 2.714 144 N HA -0.182 4.557 4.740 -0.001 0.000 0.253 144 N C -1.481 173.982 175.510 -0.079 0.000 1.024 144 N CA 0.748 53.735 53.050 -0.105 0.000 0.726 144 N CB -1.475 36.925 38.487 -0.145 0.000 0.908 144 N HN 0.356 nan 8.380 nan 0.000 0.542 145 W N 0.537 121.760 121.300 -0.128 0.000 2.349 145 W HA 0.531 5.191 4.660 -0.001 0.000 0.309 145 W C 0.542 177.136 176.519 0.125 0.000 1.083 145 W CA -0.691 56.672 57.345 0.029 0.000 1.224 145 W CB 0.583 30.135 29.460 0.153 0.000 1.256 145 W HN 0.069 nan 8.180 nan 0.000 0.461 146 L N 4.798 126.178 121.223 0.262 0.000 2.416 146 L HA 0.341 4.681 4.340 -0.001 0.000 0.272 146 L C -0.041 177.088 176.870 0.432 0.000 1.161 146 L CA -0.262 54.763 54.840 0.308 0.000 0.845 146 L CB 0.232 42.385 42.059 0.156 0.000 1.119 146 L HN 0.280 nan 8.230 nan 0.000 0.464 147 I N 4.367 125.280 120.570 0.571 0.000 2.379 147 I HA 0.105 4.275 4.170 -0.001 0.000 0.290 147 I C 1.119 177.375 176.117 0.232 0.000 1.063 147 I CA 0.179 61.672 61.300 0.322 0.000 1.351 147 I CB 0.825 38.907 38.000 0.137 0.000 1.410 147 I HN 0.826 nan 8.210 nan 0.000 0.505 148 T N -0.047 114.593 114.554 0.144 0.000 3.015 148 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 148 T C 0.645 175.378 174.700 0.055 0.000 1.057 148 T CA -0.095 62.069 62.100 0.107 0.000 1.066 148 T CB 0.340 69.269 68.868 0.101 0.000 0.959 148 T HN 0.437 nan 8.240 nan 0.000 0.488 149 S N 0.174 115.865 115.700 -0.016 0.000 2.550 149 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 149 S C -1.590 172.942 174.600 -0.114 0.000 1.145 149 S CA -0.945 57.222 58.200 -0.054 0.000 0.852 149 S CB 2.739 65.859 63.200 -0.134 0.000 1.119 149 S HN 0.463 nan 8.310 nan 0.000 0.465 150 E N 0.073 120.258 120.200 -0.025 0.000 2.413 150 E HA 0.767 5.117 4.350 -0.001 0.000 0.277 150 E C -1.189 175.480 176.600 0.115 0.000 0.958 150 E CA -1.078 55.326 56.400 0.006 0.000 0.779 150 E CB 2.267 31.983 29.700 0.026 0.000 1.278 150 E HN 0.660 nan 8.360 nan 0.000 0.456 151 A N 1.522 124.434 122.820 0.152 0.000 2.539 151 A HA 0.827 5.147 4.320 -0.001 0.000 0.296 151 A C -1.555 176.135 177.584 0.177 0.000 1.073 151 A CA -0.580 51.571 52.037 0.190 0.000 0.700 151 A CB 1.310 20.463 19.000 0.255 0.000 1.296 151 A HN 0.573 nan 8.150 nan 0.000 0.405 152 I N 1.552 122.226 120.570 0.173 0.000 2.533 152 I HA 0.683 4.853 4.170 -0.001 0.000 0.290 152 I C -1.623 174.577 176.117 0.139 0.000 1.056 152 I CA -1.046 60.359 61.300 0.175 0.000 1.057 152 I CB 1.723 39.865 38.000 0.235 0.000 1.240 152 I HN 0.809 nan 8.210 nan 0.000 0.423 153 L N 4.913 126.216 121.223 0.133 0.000 2.409 153 L HA 0.704 5.043 4.340 -0.001 0.000 0.255 153 L C -1.107 175.822 176.870 0.099 0.000 1.027 153 L CA -0.787 54.120 54.840 0.111 0.000 0.834 153 L CB 1.707 43.834 42.059 0.113 0.000 1.426 153 L HN 0.604 nan 8.230 nan 0.000 0.411 154 R N 0.530 121.069 120.500 0.064 0.000 2.480 154 R HA 0.667 5.007 4.340 -0.001 0.000 0.306 154 R C -1.330 175.015 176.300 0.076 0.000 0.958 154 R CA -0.316 55.800 56.100 0.026 0.000 0.861 154 R CB 1.476 31.753 30.300 -0.039 0.000 1.171 154 R HN 0.933 nan 8.270 nan 0.000 0.445 155 E N 3.187 123.472 120.200 0.142 0.000 2.290 155 E HA 0.157 4.506 4.350 -0.001 0.000 0.274 155 E C -1.156 175.518 176.600 0.123 0.000 0.889 155 E CA -0.576 55.906 56.400 0.137 0.000 0.760 155 E CB 1.046 30.843 29.700 0.161 0.000 1.206 155 E HN 0.674 nan 8.360 nan 0.000 0.419 156 D N 3.523 123.952 120.400 0.049 0.000 2.689 156 D HA -0.237 4.403 4.640 -0.001 0.000 0.237 156 D C -0.130 176.164 176.300 -0.010 0.000 1.148 156 D CA 1.406 55.420 54.000 0.023 0.000 0.656 156 D CB -1.253 39.572 40.800 0.043 0.000 1.050 156 D HN 0.786 nan 8.370 nan 0.000 0.426 157 N N -0.832 117.844 118.700 -0.039 0.000 2.708 157 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 157 N C -0.918 174.509 175.510 -0.139 0.000 1.097 157 N CA 1.470 54.467 53.050 -0.088 0.000 0.710 157 N CB -0.367 38.071 38.487 -0.083 0.000 1.032 157 N HN 0.553 nan 8.380 nan 0.000 0.551 158 K N -0.688 119.611 120.400 -0.168 0.000 2.316 158 K HA 0.569 4.888 4.320 -0.001 0.000 0.251 158 K C -0.711 175.585 176.600 -0.507 0.000 0.934 158 K CA -0.881 55.190 56.287 -0.360 0.000 0.802 158 K CB 2.173 34.413 32.500 -0.434 0.000 1.171 158 K HN -0.095 nan 8.250 nan 0.000 0.426 159 V N 3.728 123.326 119.914 -0.526 0.000 2.439 159 V HA 0.325 4.444 4.120 -0.001 0.000 0.282 159 V C -1.046 174.723 176.094 -0.541 0.000 1.039 159 V CA -0.505 61.549 62.300 -0.410 0.000 0.913 159 V CB 0.352 31.995 31.823 -0.299 0.000 0.983 159 V HN 0.573 nan 8.190 nan 0.000 0.460 160 Y N 2.313 122.594 120.300 -0.031 0.000 2.409 160 Y HA 0.567 5.116 4.550 -0.001 0.000 0.343 160 Y C 0.245 176.160 175.900 0.024 0.000 0.973 160 Y CA -0.922 57.173 58.100 -0.009 0.000 1.064 160 Y CB 1.785 40.242 38.460 -0.005 0.000 1.207 160 Y HN 0.595 nan 8.280 nan 0.000 0.452 161 E N 3.097 123.412 120.200 0.192 0.000 2.191 161 E HA 0.693 5.043 4.350 -0.001 0.000 0.274 161 E C -0.940 175.740 176.600 0.133 0.000 0.948 161 E CA -0.468 56.028 56.400 0.160 0.000 0.802 161 E CB 2.150 31.939 29.700 0.149 0.000 1.137 161 E HN 0.487 nan 8.360 nan 0.000 0.397 165 L N 3.027 124.338 121.223 0.147 0.000 2.301 165 L HA 1.081 5.421 4.340 -0.001 0.000 0.264 165 L C 0.118 177.259 176.870 0.451 0.000 1.016 165 L CA -0.396 54.647 54.840 0.338 0.000 0.821 165 L CB 2.150 44.482 42.059 0.454 0.000 1.346 165 L HN 0.951 nan 8.230 nan 0.000 0.429 166 A N 0.626 123.723 122.820 0.462 0.000 2.572 166 A HA 0.919 5.238 4.320 -0.001 0.000 0.295 166 A C -2.891 174.609 177.584 -0.139 0.000 1.072 166 A CA -1.614 50.563 52.037 0.234 0.000 0.691 166 A CB 1.549 20.611 19.000 0.104 0.000 1.291 166 A HN 0.389 nan 8.150 nan 0.000 0.404 167 P HA 0.259 nan 4.420 nan 0.000 0.269 167 P C -0.355 176.680 177.300 -0.442 0.000 1.209 167 P CA 0.195 62.684 63.100 -1.018 0.000 0.776 167 P CB 0.996 32.142 31.700 -0.924 0.000 0.876 168 S N 0.692 116.167 115.700 -0.376 0.000 2.532 168 S HA 0.205 4.675 4.470 -0.001 0.000 0.299 168 S C 0.943 175.425 174.600 -0.197 0.000 1.105 168 S CA -0.605 57.467 58.200 -0.213 0.000 1.018 168 S CB 0.636 63.744 63.200 -0.153 0.000 1.021 168 S HN 0.490 nan 8.310 nan 0.000 0.483 169 E N 3.334 123.446 120.200 -0.148 0.000 2.358 169 E HA 0.090 4.440 4.350 -0.001 0.000 0.195 169 E C 0.035 176.572 176.600 -0.104 0.000 1.010 169 E CA 0.481 56.809 56.400 -0.120 0.000 0.856 169 E CB 0.078 29.722 29.700 -0.094 0.000 0.795 169 E HN 0.384 nan 8.360 nan 0.000 0.504 170 K N 1.803 122.140 120.400 -0.105 0.000 2.144 170 K HA 0.268 4.588 4.320 -0.001 0.000 0.270 170 K C -2.487 174.039 176.600 -0.124 0.000 1.005 170 K CA -2.505 53.722 56.287 -0.099 0.000 0.932 170 K CB 0.863 33.309 32.500 -0.090 0.000 1.021 170 K HN -0.111 nan 8.250 nan 0.000 0.462 171 P HA -0.076 nan 4.420 nan 0.000 0.264 171 P C -0.935 176.242 177.300 -0.206 0.000 1.183 171 P CA -0.035 62.979 63.100 -0.144 0.000 0.763 171 P CB 0.434 32.063 31.700 -0.119 0.000 0.807 172 V N 3.924 123.679 119.914 -0.264 0.000 2.407 172 V HA 0.429 4.548 4.120 -0.001 0.000 0.278 172 V C 0.433 176.218 176.094 -0.516 0.000 1.037 172 V CA -0.016 62.006 62.300 -0.464 0.000 0.900 172 V CB 1.119 32.670 31.823 -0.453 0.000 0.983 172 V HN 0.709 nan 8.190 nan 0.000 0.459 173 T N 1.232 115.421 114.554 -0.609 0.000 2.965 173 T HA 0.545 4.894 4.350 -0.001 0.000 0.306 173 T C -0.965 173.540 174.700 -0.326 0.000 0.991 173 T CA -0.596 61.279 62.100 -0.375 0.000 1.001 173 T CB 0.463 69.226 68.868 -0.175 0.000 0.984 173 T HN 0.495 nan 8.240 nan 0.000 0.446 174 W N 2.022 123.356 121.300 0.057 0.000 2.390 174 W HA 0.569 5.229 4.660 -0.000 0.000 0.362 174 W C 1.092 177.650 176.519 0.066 0.000 1.206 174 W CA -1.084 56.303 57.345 0.071 0.000 1.355 174 W CB 1.384 30.901 29.460 0.095 0.000 1.278 174 W HN 0.820 nan 8.180 nan 0.000 0.653 175 T N -1.795 112.984 114.554 0.376 0.000 2.847 175 T HA 0.185 4.535 4.350 -0.001 0.000 0.279 175 T C 0.992 175.820 174.700 0.214 0.000 0.984 175 T CA -0.691 61.544 62.100 0.226 0.000 0.988 175 T CB 1.334 70.304 68.868 0.171 0.000 1.040 175 T HN 0.633 nan 8.240 nan 0.000 0.528 176 K N 0.379 120.866 120.400 0.146 0.000 2.148 176 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 176 K C 1.965 178.623 176.600 0.097 0.000 1.050 176 K CA 1.156 57.511 56.287 0.113 0.000 0.942 176 K CB -0.312 32.230 32.500 0.070 0.000 0.724 176 K HN 0.509 nan 8.250 nan 0.000 0.446 177 Q N 1.427 121.301 119.800 0.124 0.000 2.084 177 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 177 Q C 1.856 178.021 176.000 0.275 0.000 0.978 177 Q CA 1.916 57.865 55.803 0.244 0.000 0.844 177 Q CB -0.044 28.828 28.738 0.223 0.000 0.898 177 Q HN 0.500 nan 8.270 nan 0.000 0.426 178 E N 0.119 120.421 120.200 0.169 0.000 2.077 178 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 178 E C 1.918 178.481 176.600 -0.062 0.000 0.989 178 E CA 0.942 57.367 56.400 0.042 0.000 0.800 178 E CB -0.149 29.570 29.700 0.030 0.000 0.746 178 E HN 0.348 nan 8.360 nan 0.000 0.452 179 I N 0.185 120.772 120.570 0.029 0.000 2.226 179 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 179 I C 2.195 178.364 176.117 0.087 0.000 1.100 179 I CA 1.077 62.410 61.300 0.055 0.000 1.374 179 I CB -0.124 37.995 38.000 0.197 0.000 1.057 179 I HN 0.080 nan 8.210 nan 0.000 0.413 180 F N 0.191 120.030 119.950 -0.185 0.000 2.206 180 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 180 F C 1.776 177.234 175.800 -0.569 0.000 1.090 180 F CA 1.535 59.248 58.000 -0.479 0.000 1.323 180 F CB 0.091 38.522 39.000 -0.949 0.000 1.028 180 F HN -0.097 nan 8.300 nan 0.000 0.492 181 F N -0.072 119.974 119.950 0.161 0.000 2.653 181 F HA 0.447 4.974 4.527 -0.000 0.000 0.288 181 F C 0.915 176.861 175.800 0.244 0.000 1.121 181 F CA 0.513 58.615 58.000 0.171 0.000 1.384 181 F CB -0.014 39.089 39.000 0.172 0.000 1.115 181 F HN -0.094 nan 8.300 nan 0.000 0.599 182 G N 1.537 110.471 108.800 0.224 0.000 3.225 182 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.686 182 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.686 182 G C -2.172 172.710 174.900 -0.031 0.000 1.105 182 G CA -0.544 44.586 45.100 0.051 0.000 0.831 182 G HN -0.044 nan 8.290 nan 0.000 0.578 183 P HA -0.054 nan 4.420 nan 0.000 0.218 183 P C 1.854 179.111 177.300 -0.073 0.000 1.149 183 P CA 1.753 64.756 63.100 -0.160 0.000 0.817 183 P CB 0.145 31.642 31.700 -0.338 0.000 0.785 184 C N -0.665 118.595 119.300 -0.067 0.000 2.486 184 C HA 0.082 4.542 4.460 -0.001 0.000 0.279 184 C C 3.048 177.992 174.990 -0.076 0.000 1.302 184 C CA 0.122 59.118 59.018 -0.036 0.000 1.720 184 C CB -1.728 26.009 27.740 -0.004 0.000 2.030 184 C HN 0.140 nan 8.230 nan 0.000 0.490 185 L N 1.534 122.713 121.223 -0.073 0.000 2.083 185 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 185 L C 2.506 179.032 176.870 -0.573 0.000 1.083 185 L CA 1.341 56.075 54.840 -0.176 0.000 0.752 185 L CB -0.669 41.441 42.059 0.084 0.000 0.899 185 L HN 0.433 nan 8.230 nan 0.000 0.433 186 L N -2.659 118.333 121.223 -0.386 0.000 2.313 186 L HA -0.021 4.319 4.340 -0.001 0.000 0.214 186 L C 2.195 178.875 176.870 -0.316 0.000 1.119 186 L CA 1.331 55.877 54.840 -0.490 0.000 0.809 186 L CB -0.701 41.264 42.059 -0.157 0.000 0.933 186 L HN -0.023 nan 8.230 nan 0.000 0.449 187 K N 0.448 120.731 120.400 -0.194 0.000 2.062 187 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 187 K C 2.091 178.611 176.600 -0.133 0.000 1.051 187 K CA 1.593 57.808 56.287 -0.119 0.000 0.941 187 K CB -0.124 32.343 32.500 -0.055 0.000 0.719 187 K HN 0.571 nan 8.250 nan 0.000 0.440 188 E N 0.974 121.075 120.200 -0.165 0.000 2.072 188 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 188 E C -0.071 176.442 176.600 -0.145 0.000 0.985 188 E CA 0.586 56.912 56.400 -0.123 0.000 0.801 188 E CB 0.300 29.942 29.700 -0.096 0.000 0.750 188 E HN 0.089 nan 8.360 nan 0.000 0.452 189 Q N 0.984 120.598 119.800 -0.310 0.000 2.439 189 Q HA -0.178 4.162 4.340 -0.001 0.000 0.325 189 Q C -0.142 175.868 176.000 0.017 0.000 1.372 189 Q CA 0.939 56.623 55.803 -0.198 0.000 0.909 189 Q CB -2.326 26.367 28.738 -0.074 0.000 1.167 189 Q HN 0.400 nan 8.270 nan 0.000 0.418 190 S N -1.573 114.159 115.700 0.052 0.000 2.596 190 S HA 0.485 4.954 4.470 -0.001 0.000 0.260 190 S C 1.520 176.220 174.600 0.166 0.000 1.336 190 S CA -0.072 58.193 58.200 0.109 0.000 0.993 190 S CB 1.454 64.720 63.200 0.111 0.000 0.923 190 S HN 0.448 nan 8.310 nan 0.000 0.567 191 A N 1.270 124.155 122.820 0.109 0.000 1.972 191 A HA 0.021 4.341 4.320 -0.001 0.000 0.219 191 A C 2.063 179.702 177.584 0.092 0.000 1.169 191 A CA 1.340 53.432 52.037 0.091 0.000 0.635 191 A CB -0.992 18.038 19.000 0.051 0.000 0.810 191 A HN 0.845 nan 8.150 nan 0.000 0.446 192 I N -1.986 118.641 120.570 0.096 0.000 2.252 192 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 192 I C 2.301 178.475 176.117 0.094 0.000 1.102 192 I CA 1.395 62.731 61.300 0.061 0.000 1.385 192 I CB -0.333 37.699 38.000 0.053 0.000 1.064 192 I HN 0.459 nan 8.210 nan 0.000 0.414 193 F N 2.137 122.123 119.950 0.059 0.000 2.069 193 F HA -0.283 4.244 4.527 -0.001 0.000 0.298 193 F C 2.472 178.383 175.800 0.185 0.000 1.113 193 F CA 1.869 59.962 58.000 0.155 0.000 1.214 193 F CB -0.196 38.923 39.000 0.199 0.000 0.978 193 F HN -0.159 nan 8.300 nan 0.000 0.474 194 K N 0.041 120.621 120.400 0.300 0.000 2.057 194 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 194 K C 2.364 178.985 176.600 0.036 0.000 1.050 194 K CA 1.630 58.021 56.287 0.174 0.000 0.935 194 K CB -0.448 32.164 32.500 0.188 0.000 0.715 194 K HN 0.443 nan 8.250 nan 0.000 0.439 195 S N 1.505 117.207 115.700 0.002 0.000 2.368 195 S HA -0.173 4.297 4.470 -0.001 0.000 0.224 195 S C 2.033 176.557 174.600 -0.127 0.000 1.029 195 S CA 1.279 59.450 58.200 -0.049 0.000 0.988 195 S CB -0.139 63.027 63.200 -0.057 0.000 0.838 195 S HN 0.129 nan 8.310 nan 0.000 0.462 196 K N 1.045 121.300 120.400 -0.241 0.000 2.020 196 K HA -0.099 4.220 4.320 -0.001 0.000 0.212 196 K C 1.673 177.975 176.600 -0.497 0.000 1.050 196 K CA 1.978 57.987 56.287 -0.463 0.000 0.929 196 K CB -0.922 31.155 32.500 -0.705 0.000 0.714 196 K HN 0.641 nan 8.250 nan 0.000 0.443 197 W N 0.643 121.827 121.300 -0.192 0.000 2.476 197 W HA 0.096 4.756 4.660 -0.001 0.000 0.281 197 W C 2.254 178.705 176.519 -0.112 0.000 1.230 197 W CA 0.398 57.657 57.345 -0.143 0.000 1.287 197 W CB 0.001 29.336 29.460 -0.209 0.000 1.108 197 W HN 0.028 nan 8.180 nan 0.000 0.567 198 R N -0.449 120.101 120.500 0.083 0.000 2.083 198 R HA -0.221 4.119 4.340 -0.001 0.000 0.237 198 R C 1.894 178.184 176.300 -0.015 0.000 1.137 198 R CA 2.000 58.125 56.100 0.040 0.000 0.951 198 R CB -0.914 29.404 30.300 0.031 0.000 0.851 198 R HN 0.288 nan 8.270 nan 0.000 0.434 199 H N 1.020 119.998 119.070 -0.154 0.000 2.319 199 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 199 H C 1.846 176.990 175.328 -0.307 0.000 1.092 199 H CA 1.818 57.742 56.048 -0.207 0.000 1.302 199 H CB 0.159 29.784 29.762 -0.228 0.000 1.373 199 H HN 0.077 nan 8.280 nan 0.000 0.497 200 E N 0.352 120.315 120.200 -0.395 0.000 2.072 200 E HA -0.107 4.243 4.350 -0.001 0.000 0.191 200 E C 2.447 178.387 176.600 -1.099 0.000 0.985 200 E CA 0.996 56.890 56.400 -0.843 0.000 0.801 200 E CB -0.759 28.427 29.700 -0.857 0.000 0.750 200 E HN 0.624 nan 8.360 nan 0.000 0.452 201 A N 1.804 124.306 122.820 -0.532 0.000 1.933 201 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 201 A C 1.949 179.493 177.584 -0.068 0.000 1.175 201 A CA 1.484 53.470 52.037 -0.085 0.000 0.628 201 A CB -0.431 18.656 19.000 0.146 0.000 0.814 201 A HN 0.131 nan 8.150 nan 0.000 0.444 202 N N -0.248 118.354 118.700 -0.162 0.000 2.142 202 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 202 N C 1.738 177.156 175.510 -0.153 0.000 1.023 202 N CA 1.877 54.854 53.050 -0.121 0.000 0.852 202 N CB -0.828 37.575 38.487 -0.140 0.000 0.998 202 N HN 0.458 nan 8.380 nan 0.000 0.424 203 T N 0.601 114.965 114.554 -0.315 0.000 2.708 203 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 203 T C 1.459 176.136 174.700 -0.039 0.000 1.037 203 T CA 0.874 62.823 62.100 -0.252 0.000 1.146 203 T CB -0.189 68.444 68.868 -0.392 0.000 0.865 203 T HN 0.329 nan 8.240 nan 0.000 0.435 204 W N 1.977 123.269 121.300 -0.014 0.000 2.338 204 W HA -0.055 4.605 4.660 -0.000 0.000 0.304 204 W C 2.375 178.896 176.519 0.003 0.000 1.212 204 W CA 0.493 57.844 57.345 0.011 0.000 1.264 204 W CB -1.223 28.260 29.460 0.039 0.000 1.142 204 W HN 0.478 nan 8.180 nan 0.000 0.512 205 Q N -0.174 119.753 119.800 0.211 0.000 2.084 205 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 205 Q C 1.907 177.953 176.000 0.076 0.000 0.978 205 Q CA 1.370 57.245 55.803 0.119 0.000 0.844 205 Q CB -0.461 28.324 28.738 0.079 0.000 0.898 205 Q HN 0.213 nan 8.270 nan 0.000 0.426 206 N N 0.723 119.454 118.700 0.051 0.000 2.166 206 N HA -0.104 4.635 4.740 -0.001 0.000 0.186 206 N C 1.738 177.275 175.510 0.045 0.000 1.019 206 N CA 1.038 54.105 53.050 0.028 0.000 0.856 206 N CB -0.134 38.351 38.487 -0.004 0.000 0.993 206 N HN 0.264 nan 8.380 nan 0.000 0.426 207 I N 0.862 121.478 120.570 0.076 0.000 2.252 207 I HA -0.197 3.972 4.170 -0.001 0.000 0.245 207 I C 1.996 178.152 176.117 0.065 0.000 1.102 207 I CA 0.777 62.125 61.300 0.079 0.000 1.385 207 I CB -0.200 37.875 38.000 0.125 0.000 1.064 207 I HN 0.023 nan 8.210 nan 0.000 0.414 208 I N 0.539 121.153 120.570 0.074 0.000 2.151 208 I HA -0.378 3.791 4.170 -0.001 0.000 0.243 208 I C 2.734 178.873 176.117 0.036 0.000 1.080 208 I CA 1.745 63.075 61.300 0.050 0.000 1.339 208 I CB -0.386 37.645 38.000 0.051 0.000 1.039 208 I HN 0.349 nan 8.210 nan 0.000 0.409 209 Q N 0.537 120.358 119.800 0.035 0.000 2.084 209 Q HA -0.201 4.139 4.340 -0.001 0.000 0.202 209 Q C 2.066 178.079 176.000 0.021 0.000 0.978 209 Q CA 2.493 58.311 55.803 0.025 0.000 0.844 209 Q CB -0.137 28.614 28.738 0.022 0.000 0.898 209 Q HN 0.384 nan 8.270 nan 0.000 0.426 210 T N 0.882 115.451 114.554 0.024 0.000 2.746 210 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 210 T C 1.712 176.423 174.700 0.019 0.000 1.039 210 T CA 1.541 63.653 62.100 0.020 0.000 1.142 210 T CB -0.186 68.695 68.868 0.022 0.000 0.866 210 T HN 0.295 nan 8.240 nan 0.000 0.444 211 I N 0.789 121.372 120.570 0.022 0.000 2.286 211 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 211 I C 2.609 178.735 176.117 0.014 0.000 1.104 211 I CA 0.836 62.147 61.300 0.018 0.000 1.397 211 I CB -0.255 37.757 38.000 0.020 0.000 1.072 211 I HN 0.151 nan 8.210 nan 0.000 0.417 212 S N 0.846 116.554 115.700 0.015 0.000 2.423 212 S HA -0.070 4.399 4.470 -0.001 0.000 0.231 212 S C 1.415 176.021 174.600 0.010 0.000 1.014 212 S CA 0.976 59.183 58.200 0.011 0.000 0.965 212 S CB -0.234 62.974 63.200 0.013 0.000 0.785 212 S HN 0.441 nan 8.310 nan 0.000 0.495 213 N N 1.846 120.552 118.700 0.011 0.000 2.314 213 N HA 0.115 4.854 4.740 -0.001 0.000 0.200 213 N C -0.503 175.012 175.510 0.008 0.000 1.135 213 N CA 0.142 53.197 53.050 0.009 0.000 0.835 213 N CB -0.070 38.422 38.487 0.009 0.000 0.989 213 N HN 0.483 nan 8.380 nan 0.000 0.478 214 N N 1.131 119.836 118.700 0.008 0.000 2.908 214 N HA 0.117 4.857 4.740 -0.001 0.000 0.316 214 N C -0.815 174.699 175.510 0.006 0.000 1.619 214 N CA -0.377 52.677 53.050 0.008 0.000 1.045 214 N CB 0.455 38.947 38.487 0.009 0.000 1.357 214 N HN -0.030 nan 8.380 nan 0.000 0.501 215 Q N 1.605 121.408 119.800 0.006 0.000 2.361 215 Q HA 0.188 4.528 4.340 -0.001 0.000 0.276 215 Q C -1.906 174.096 176.000 0.004 0.000 1.022 215 Q CA -0.705 55.101 55.803 0.004 0.000 0.898 215 Q CB -0.143 28.597 28.738 0.004 0.000 1.246 215 Q HN 0.310 nan 8.270 nan 0.000 0.410 216 P HA 0.206 nan 4.420 nan 0.000 0.282 216 P C -1.080 176.222 177.300 0.003 0.000 1.249 216 P CA -0.557 62.544 63.100 0.003 0.000 0.806 216 P CB 0.907 32.608 31.700 0.002 0.000 0.984 217 V N 2.198 122.114 119.914 0.003 0.000 2.432 217 V HA 0.149 4.269 4.120 -0.001 0.000 0.271 217 V C 1.231 177.326 176.094 0.002 0.000 1.046 217 V CA -0.409 61.893 62.300 0.003 0.000 0.945 217 V CB 0.551 32.376 31.823 0.003 0.000 0.992 217 V HN 0.839 nan 8.190 nan 0.000 0.471 218 S N 3.392 119.093 115.700 0.002 0.000 2.569 218 S HA 0.009 4.478 4.470 -0.001 0.000 0.274 218 S C 1.310 175.909 174.600 -0.001 0.000 1.353 218 S CA 0.275 58.476 58.200 0.001 0.000 1.023 218 S CB 0.680 63.882 63.200 0.002 0.000 0.876 218 S HN 0.743 nan 8.310 nan 0.000 0.540 219 T N 1.834 116.386 114.554 -0.002 0.000 2.788 219 T HA -0.095 4.255 4.350 -0.001 0.000 0.268 219 T C 1.548 176.244 174.700 -0.005 0.000 1.044 219 T CA 1.935 64.032 62.100 -0.005 0.000 1.139 219 T CB -0.552 68.313 68.868 -0.005 0.000 0.867 219 T HN 0.757 nan 8.240 nan 0.000 0.454 220 E N 1.529 121.727 120.200 -0.003 0.000 2.058 220 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 220 E C 2.228 178.826 176.600 -0.003 0.000 0.997 220 E CA 1.025 57.423 56.400 -0.002 0.000 0.801 220 E CB -0.240 29.461 29.700 0.002 0.000 0.746 220 E HN 0.317 nan 8.360 nan 0.000 0.450 221 N N 0.076 118.776 118.700 -0.000 0.000 2.396 221 N HA -0.085 4.654 4.740 -0.001 0.000 0.180 221 N C 1.542 177.050 175.510 -0.003 0.000 1.028 221 N CA 0.547 53.598 53.050 0.001 0.000 0.893 221 N CB 0.034 38.525 38.487 0.006 0.000 0.967 221 N HN 0.174 nan 8.380 nan 0.000 0.440 222 Q N 0.572 120.369 119.800 -0.006 0.000 2.119 222 Q HA 0.060 4.400 4.340 -0.001 0.000 0.201 222 Q C 1.926 177.916 176.000 -0.017 0.000 0.972 222 Q CA 0.978 56.775 55.803 -0.009 0.000 0.847 222 Q CB -0.287 28.445 28.738 -0.010 0.000 0.903 222 Q HN 0.352 nan 8.270 nan 0.000 0.433 223 A N 1.185 123.994 122.820 -0.019 0.000 1.930 223 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 223 A C 2.134 179.699 177.584 -0.033 0.000 1.175 223 A CA 1.662 53.682 52.037 -0.028 0.000 0.627 223 A CB -0.366 18.619 19.000 -0.025 0.000 0.815 223 A HN 0.277 nan 8.150 nan 0.000 0.443 224 K N -0.142 120.244 120.400 -0.023 0.000 2.057 224 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 224 K C 1.762 178.343 176.600 -0.032 0.000 1.049 224 K CA 1.587 57.859 56.287 -0.025 0.000 0.931 224 K CB -0.318 32.178 32.500 -0.007 0.000 0.714 224 K HN 0.505 nan 8.250 nan 0.000 0.440 225 I N 0.470 121.028 120.570 -0.020 0.000 2.179 225 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 225 I C 2.568 178.667 176.117 -0.030 0.000 1.088 225 I CA 1.240 62.530 61.300 -0.016 0.000 1.357 225 I CB -0.271 37.727 38.000 -0.005 0.000 1.051 225 I HN 0.214 nan 8.210 nan 0.000 0.409 226 R N 0.503 120.982 120.500 -0.035 0.000 2.096 226 R HA -0.267 4.073 4.340 -0.001 0.000 0.240 226 R C 2.268 178.534 176.300 -0.057 0.000 1.139 226 R CA 2.135 58.208 56.100 -0.045 0.000 0.952 226 R CB -0.349 29.919 30.300 -0.053 0.000 0.854 226 R HN 0.420 nan 8.270 nan 0.000 0.436 227 E N 0.698 120.854 120.200 -0.074 0.000 2.058 227 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 227 E C 1.970 178.475 176.600 -0.159 0.000 0.997 227 E CA 1.191 57.532 56.400 -0.099 0.000 0.801 227 E CB -0.070 29.565 29.700 -0.107 0.000 0.746 227 E HN 0.278 nan 8.360 nan 0.000 0.450 228 L N 0.595 121.718 121.223 -0.168 0.000 2.046 228 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 228 L C 2.491 179.272 176.870 -0.148 0.000 1.077 228 L CA 1.465 56.163 54.840 -0.236 0.000 0.747 228 L CB -0.391 41.612 42.059 -0.094 0.000 0.896 228 L HN 0.190 nan 8.230 nan 0.000 0.432 229 E N -0.912 119.251 120.200 -0.062 0.000 2.118 229 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 229 E C 2.058 178.637 176.600 -0.034 0.000 0.992 229 E CA 1.444 57.830 56.400 -0.024 0.000 0.804 229 E CB -0.166 29.530 29.700 -0.007 0.000 0.741 229 E HN 0.473 nan 8.360 nan 0.000 0.458 230 H N 1.222 120.190 119.070 -0.169 0.000 2.321 230 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 230 H C 1.693 176.844 175.328 -0.296 0.000 1.087 230 H CA 1.720 57.646 56.048 -0.204 0.000 1.319 230 H CB 0.207 29.842 29.762 -0.213 0.000 1.379 230 H HN -0.054 nan 8.280 nan 0.000 0.501 231 K N -0.213 119.898 120.400 -0.481 0.000 2.057 231 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 231 K C 2.358 178.756 176.600 -0.337 0.000 1.049 231 K CA 1.598 57.443 56.287 -0.737 0.000 0.931 231 K CB -0.056 31.713 32.500 -1.217 0.000 0.714 231 K HN 0.304 nan 8.250 nan 0.000 0.440 232 I N 1.227 121.748 120.570 -0.082 0.000 2.226 232 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 232 I C 2.531 178.663 176.117 0.024 0.000 1.100 232 I CA 1.155 62.544 61.300 0.148 0.000 1.374 232 I CB -0.386 37.709 38.000 0.158 0.000 1.057 232 I HN 0.145 nan 8.210 nan 0.000 0.413 233 A N 0.816 123.597 122.820 -0.066 0.000 1.933 233 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 233 A C 2.300 179.812 177.584 -0.120 0.000 1.175 233 A CA 1.417 53.410 52.037 -0.072 0.000 0.628 233 A CB -0.830 18.136 19.000 -0.057 0.000 0.814 233 A HN 0.385 nan 8.150 nan 0.000 0.444 234 L N -0.694 120.378 121.223 -0.253 0.000 2.046 234 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 234 L C 2.521 179.365 176.870 -0.044 0.000 1.077 234 L CA 1.128 55.830 54.840 -0.229 0.000 0.747 234 L CB -0.574 41.129 42.059 -0.595 0.000 0.896 234 L HN 0.244 nan 8.230 nan 0.000 0.432 235 V N -0.230 119.712 119.914 0.047 0.000 2.343 235 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 235 V C 2.358 178.416 176.094 -0.059 0.000 1.051 235 V CA 1.757 64.077 62.300 0.033 0.000 1.036 235 V CB -0.476 31.503 31.823 0.260 0.000 0.654 235 V HN 0.458 nan 8.190 nan 0.000 0.451 236 E N -0.132 120.060 120.200 -0.013 0.000 2.110 236 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 236 E C 1.957 178.530 176.600 -0.044 0.000 0.988 236 E CA 1.524 57.914 56.400 -0.016 0.000 0.804 236 E CB -0.176 29.524 29.700 0.001 0.000 0.745 236 E HN 0.669 nan 8.360 nan 0.000 0.458 237 D N 0.112 120.474 120.400 -0.064 0.000 2.144 237 D HA -0.142 4.498 4.640 -0.001 0.000 0.200 237 D C 2.058 178.300 176.300 -0.096 0.000 0.978 237 D CA 1.422 55.383 54.000 -0.065 0.000 0.833 237 D CB 0.229 40.995 40.800 -0.057 0.000 0.961 237 D HN 0.137 nan 8.370 nan 0.000 0.470 238 V N -1.214 118.586 119.914 -0.190 0.000 2.649 238 V HA 0.035 4.154 4.120 -0.001 0.000 0.248 238 V C 2.142 178.162 176.094 -0.123 0.000 1.054 238 V CA 0.894 63.053 62.300 -0.237 0.000 1.073 238 V CB -0.682 30.809 31.823 -0.554 0.000 0.699 238 V HN 0.208 nan 8.190 nan 0.000 0.463 239 L N -0.673 120.493 121.223 -0.094 0.000 2.554 239 L HA 0.213 4.553 4.340 -0.001 0.000 0.226 239 L C 1.157 178.025 176.870 -0.004 0.000 1.137 239 L CA 0.139 54.974 54.840 -0.009 0.000 0.863 239 L CB -0.390 41.675 42.059 0.010 0.000 0.985 239 L HN 0.256 nan 8.230 nan 0.000 0.451 240 K N 1.549 121.936 120.400 -0.022 0.000 3.012 240 K HA -0.186 4.133 4.320 -0.001 0.000 0.259 240 K C -0.446 176.153 176.600 -0.001 0.000 0.989 240 K CA 0.967 57.247 56.287 -0.011 0.000 0.728 240 K CB -1.606 30.890 32.500 -0.008 0.000 1.260 240 K HN 0.551 nan 8.250 nan 0.000 0.480 241 E N -0.198 120.002 120.200 0.001 0.000 2.278 241 E HA 0.588 4.938 4.350 -0.001 0.000 0.272 241 E C 0.390 176.997 176.600 0.011 0.000 0.890 241 E CA -0.197 56.209 56.400 0.009 0.000 0.770 241 E CB 1.999 31.708 29.700 0.016 0.000 1.212 241 E HN 0.361 nan 8.360 nan 0.000 0.415 242 G N 0.000 108.807 108.800 0.011 0.000 5.446 242 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 242 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 242 G CA 0.000 45.109 45.100 0.015 0.000 0.502 242 G HN 0.000 nan 8.290 nan 0.000 0.925