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 1jmo_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK EVGKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDA GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.149 176.117 0.053 0.000 1.063 16 I CA 0.000 61.333 61.300 0.054 0.000 1.566 16 I CB 0.000 38.016 38.000 0.026 0.000 1.214 17 V N 5.634 125.586 119.914 0.063 0.000 2.481 17 V HA 0.452 4.572 4.120 -0.000 0.000 0.286 17 V C 0.799 176.931 176.094 0.062 0.000 1.042 17 V CA -0.353 61.982 62.300 0.058 0.000 0.928 17 V CB 1.334 33.193 31.823 0.060 0.000 0.986 17 V HN 0.857 nan 8.190 nan 0.000 0.462 18 E N 1.546 121.776 120.200 0.050 0.000 2.586 18 E HA -0.185 4.165 4.350 -0.000 0.000 0.259 18 E C 0.503 177.135 176.600 0.053 0.000 1.107 18 E CA 0.989 57.418 56.400 0.049 0.000 0.754 18 E CB -1.151 28.585 29.700 0.059 0.000 1.335 18 E HN 1.003 nan 8.360 nan 0.000 0.411 19 G N -0.225 108.600 108.800 0.042 0.000 2.857 19 G HA2 0.736 4.696 3.960 -0.000 0.000 0.217 19 G HA3 0.736 4.696 3.960 -0.000 0.000 0.217 19 G C -0.114 174.797 174.900 0.019 0.000 1.357 19 G CA 0.351 45.472 45.100 0.034 0.000 1.033 19 G HN 0.354 nan 8.290 nan 0.000 0.571 20 S N -1.320 114.383 115.700 0.006 0.000 2.638 20 S HA 0.500 4.970 4.470 -0.000 0.000 0.274 20 S C -1.699 172.893 174.600 -0.015 0.000 1.157 20 S CA -0.840 57.361 58.200 0.002 0.000 0.826 20 S CB 1.895 65.100 63.200 0.009 0.000 1.139 20 S HN 0.345 nan 8.310 nan 0.000 0.474 21 D N 1.678 122.075 120.400 -0.006 0.000 2.458 21 D HA 0.512 5.152 4.640 -0.000 0.000 0.243 21 D C 0.559 176.863 176.300 0.007 0.000 1.146 21 D CA 0.453 54.449 54.000 -0.008 0.000 0.877 21 D CB 0.908 41.721 40.800 0.023 0.000 1.176 21 D HN 0.848 nan 8.370 nan 0.000 0.461 22 A N 3.002 125.821 122.820 -0.001 0.000 2.332 22 A HA 0.256 4.576 4.320 -0.000 0.000 0.258 22 A C 0.503 178.150 177.584 0.105 0.000 1.087 22 A CA -0.399 51.642 52.037 0.007 0.000 0.802 22 A CB 0.398 19.363 19.000 -0.058 0.000 1.042 22 A HN 0.550 nan 8.150 nan 0.000 0.489 23 E N 0.310 120.512 120.200 0.004 0.000 2.314 23 E HA 0.312 4.662 4.350 -0.000 0.000 0.262 23 E C -0.382 176.137 176.600 -0.136 0.000 1.093 23 E CA -0.786 55.590 56.400 -0.041 0.000 0.908 23 E CB 0.690 30.353 29.700 -0.062 0.000 1.091 23 E HN 0.461 nan 8.360 nan 0.000 0.425 24 I N 1.838 122.255 120.570 -0.254 0.000 2.683 24 I HA -0.031 4.139 4.170 -0.000 0.000 0.286 24 I C 1.454 177.482 176.117 -0.147 0.000 1.175 24 I CA 1.057 62.181 61.300 -0.295 0.000 1.429 24 I CB -0.536 37.341 38.000 -0.205 0.000 1.371 24 I HN 0.933 nan 8.210 nan 0.000 0.569 25 G N 5.487 114.228 108.800 -0.099 0.000 2.155 25 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 25 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 25 G C 0.973 175.692 174.900 -0.303 0.000 0.983 25 G CA 0.657 45.653 45.100 -0.173 0.000 0.676 25 G HN 0.650 nan 8.290 nan 0.000 0.528 26 M N -0.073 119.353 119.600 -0.290 0.000 2.319 26 M HA 0.218 4.698 4.480 -0.000 0.000 0.265 26 M C 1.416 177.341 176.300 -0.626 0.000 1.068 26 M CA 1.928 57.007 55.300 -0.367 0.000 1.118 26 M CB 0.278 32.731 32.600 -0.246 0.000 1.395 26 M HN 0.394 nan 8.290 nan 0.000 0.435 27 S N 0.554 115.854 115.700 -0.666 0.000 2.204 27 S HA 0.336 4.806 4.470 -0.000 0.000 0.147 27 S C -1.972 172.028 174.600 -1.001 0.000 1.711 27 S CA -1.286 56.283 58.200 -1.052 0.000 1.274 27 S CB 0.597 63.451 63.200 -0.576 0.000 1.257 27 S HN 0.225 nan 8.310 nan 0.000 0.404 28 P HA 0.013 nan 4.420 nan 0.000 0.231 28 P C 0.616 177.759 177.300 -0.263 0.000 1.158 28 P CA 0.523 63.326 63.100 -0.494 0.000 0.763 28 P CB -0.310 31.167 31.700 -0.371 0.000 0.805 29 W N -1.092 120.218 121.300 0.017 0.000 3.278 29 W HA 0.468 5.128 4.660 -0.000 0.000 0.308 29 W C 0.502 177.070 176.519 0.082 0.000 1.253 29 W CA -0.801 56.572 57.345 0.046 0.000 1.759 29 W CB -1.418 28.058 29.460 0.026 0.000 1.093 29 W HN -0.170 nan 8.180 nan 0.000 0.648 30 Q N 2.111 121.951 119.800 0.066 0.000 2.289 30 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 30 Q C -0.721 175.442 176.000 0.272 0.000 1.029 30 Q CA 0.234 56.139 55.803 0.169 0.000 0.896 30 Q CB 0.920 29.666 28.738 0.013 0.000 1.182 30 Q HN 0.120 nan 8.270 nan 0.000 0.385 31 V N 5.340 125.441 119.914 0.311 0.000 2.680 31 V HA 0.443 4.563 4.120 -0.000 0.000 0.309 31 V C -0.401 175.889 176.094 0.326 0.000 1.052 31 V CA -0.856 61.614 62.300 0.282 0.000 0.908 31 V CB 1.924 33.882 31.823 0.225 0.000 1.001 31 V HN 0.888 nan 8.190 nan 0.000 0.431 32 M N 4.815 124.547 119.600 0.221 0.000 2.149 32 M HA 0.510 4.990 4.480 -0.000 0.000 0.342 32 M C -1.261 175.132 176.300 0.155 0.000 1.068 32 M CA -0.519 54.877 55.300 0.161 0.000 0.991 32 M CB 1.025 33.533 32.600 -0.154 0.000 1.596 32 M HN 0.587 nan 8.290 nan 0.000 0.439 33 L N 5.321 126.661 121.223 0.195 0.000 2.290 33 L HA 0.444 4.784 4.340 -0.000 0.000 0.284 33 L C -1.557 175.470 176.870 0.263 0.000 1.078 33 L CA -0.163 54.784 54.840 0.178 0.000 0.815 33 L CB 0.728 42.860 42.059 0.122 0.000 1.162 33 L HN 0.681 nan 8.230 nan 0.000 0.435 34 F N 4.245 124.185 119.950 -0.016 0.000 2.551 34 F HA 0.494 5.020 4.527 -0.000 0.000 0.316 34 F C 0.502 176.284 175.800 -0.031 0.000 1.089 34 F CA -0.606 57.374 58.000 -0.034 0.000 0.915 34 F CB 1.697 40.666 39.000 -0.053 0.000 1.186 34 F HN 0.447 nan 8.300 nan 0.000 0.456 35 R N 0.720 121.119 120.500 -0.168 0.000 2.811 35 R HA 0.326 4.666 4.340 -0.000 0.000 0.237 35 R C -0.235 176.049 176.300 -0.027 0.000 1.231 35 R CA -0.364 55.673 56.100 -0.106 0.000 1.070 35 R CB 0.620 30.815 30.300 -0.176 0.000 1.126 35 R HN 0.600 nan 8.270 nan 0.000 0.540 36 S N 1.659 117.347 115.700 -0.019 0.000 2.465 36 S HA 0.182 4.652 4.470 -0.000 0.000 0.280 36 S C -1.773 172.801 174.600 -0.042 0.000 1.232 36 S CA -1.463 56.721 58.200 -0.028 0.000 1.066 36 S CB 0.208 63.396 63.200 -0.020 0.000 0.929 36 S HN 0.387 nan 8.310 nan 0.000 0.494 37 P HA 0.191 nan 4.420 nan 0.000 0.274 37 P C -0.968 176.275 177.300 -0.094 0.000 1.237 37 P CA -0.530 62.534 63.100 -0.059 0.000 0.793 37 P CB 0.458 32.121 31.700 -0.060 0.000 0.977 38 Q N 1.118 120.872 119.800 -0.077 0.000 2.286 38 Q HA 0.226 4.566 4.340 -0.000 0.000 0.267 38 Q C 0.111 175.884 176.000 -0.377 0.000 1.028 38 Q CA 0.289 56.017 55.803 -0.126 0.000 0.901 38 Q CB 0.407 29.211 28.738 0.111 0.000 1.183 38 Q HN 0.486 nan 8.270 nan 0.000 0.392 39 E N 1.519 121.189 120.200 -0.882 0.000 2.380 39 E HA 0.285 4.635 4.350 -0.000 0.000 0.281 39 E C -1.560 174.294 176.600 -1.244 0.000 0.999 39 E CA -1.047 54.827 56.400 -0.877 0.000 0.800 39 E CB 0.641 30.106 29.700 -0.393 0.000 1.228 39 E HN 0.314 nan 8.360 nan 0.000 0.436 40 L N 3.230 123.986 121.223 -0.778 0.000 2.455 40 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 40 L C -0.572 176.201 176.870 -0.162 0.000 1.174 40 L CA 0.384 55.049 54.840 -0.293 0.000 0.869 40 L CB 0.372 42.445 42.059 0.025 0.000 1.130 40 L HN 0.920 nan 8.230 nan 0.000 0.474 41 L N 3.581 124.769 121.223 -0.058 0.000 2.526 41 L HA 0.281 4.621 4.340 -0.000 0.000 0.210 41 L C 0.321 177.213 176.870 0.036 0.000 1.048 41 L CA 0.124 54.948 54.840 -0.025 0.000 0.852 41 L CB 0.401 42.440 42.059 -0.033 0.000 1.128 41 L HN 0.658 nan 8.230 nan 0.000 0.482 42 c N -1.912 116.738 118.600 0.084 0.000 3.253 42 c HA 0.627 5.197 4.570 -0.000 0.000 0.362 42 c C 0.188 174.385 174.090 0.177 0.000 1.487 42 c CA -0.896 55.496 56.329 0.106 0.000 1.179 42 c CB 0.959 43.494 42.510 0.041 0.000 1.660 42 c HN 0.395 nan 8.230 nan 0.000 0.438 43 G N -0.239 108.671 108.800 0.184 0.000 2.521 43 G HA2 0.932 4.892 3.960 -0.000 0.000 0.323 43 G HA3 0.932 4.892 3.960 -0.000 0.000 0.323 43 G C -0.787 174.232 174.900 0.198 0.000 1.211 43 G CA 0.344 45.589 45.100 0.242 0.000 0.979 43 G HN 1.718 nan 8.290 nan 0.000 0.490 44 A N -0.943 122.013 122.820 0.227 0.000 2.483 44 A HA 0.849 5.169 4.320 -0.000 0.000 0.294 44 A C -0.493 177.237 177.584 0.244 0.000 1.077 44 A CA 0.178 52.342 52.037 0.211 0.000 0.633 44 A CB 0.928 20.042 19.000 0.191 0.000 1.318 44 A HN 2.157 nan 8.150 nan 0.000 0.455 45 S N -0.781 115.065 115.700 0.244 0.000 2.564 45 S HA 0.700 5.170 4.470 -0.000 0.000 0.274 45 S C -1.336 173.422 174.600 0.263 0.000 1.124 45 S CA -0.582 57.786 58.200 0.279 0.000 0.869 45 S CB 1.432 64.790 63.200 0.263 0.000 1.105 45 S HN 1.816 nan 8.310 nan 0.000 0.472 46 L N 2.809 124.208 121.223 0.293 0.000 2.265 46 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 46 L C 0.512 177.514 176.870 0.220 0.000 1.058 46 L CA -0.414 54.584 54.840 0.263 0.000 0.809 46 L CB 0.613 42.833 42.059 0.267 0.000 1.179 46 L HN 0.865 nan 8.230 nan 0.000 0.429 47 I N 1.027 121.726 120.570 0.214 0.000 4.139 47 I HA 0.415 4.585 4.170 -0.000 0.000 0.335 47 I C 0.340 176.559 176.117 0.170 0.000 1.327 47 I CA 0.265 61.659 61.300 0.156 0.000 1.112 47 I CB 0.063 38.149 38.000 0.144 0.000 1.058 47 I HN 0.600 nan 8.210 nan 0.000 0.396 48 S N 0.622 116.472 115.700 0.251 0.000 2.694 48 S HA 0.178 4.647 4.470 -0.000 0.000 0.273 48 S C -0.347 174.492 174.600 0.399 0.000 1.180 48 S CA 0.039 58.423 58.200 0.307 0.000 0.864 48 S CB 0.778 64.172 63.200 0.324 0.000 1.198 48 S HN 0.244 nan 8.310 nan 0.000 0.499 49 D N -0.108 120.512 120.400 0.368 0.000 2.363 49 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 49 D C 1.144 177.479 176.300 0.058 0.000 1.020 49 D CA 0.598 54.691 54.000 0.156 0.000 0.892 49 D CB -0.292 40.380 40.800 -0.214 0.000 0.900 49 D HN 0.719 nan 8.370 nan 0.000 0.531 50 R N -2.226 118.319 120.500 0.074 0.000 2.526 50 R HA 0.235 4.575 4.340 -0.000 0.000 0.346 50 R C -0.824 175.326 176.300 -0.250 0.000 0.926 50 R CA -0.668 55.358 56.100 -0.122 0.000 1.147 50 R CB -0.311 29.844 30.300 -0.243 0.000 1.629 50 R HN 0.017 nan 8.270 nan 0.000 0.516 51 W N 1.227 122.588 121.300 0.102 0.000 2.632 51 W HA 0.620 5.280 4.660 -0.000 0.000 0.328 51 W C -0.692 175.899 176.519 0.120 0.000 1.044 51 W CA -0.812 56.593 57.345 0.101 0.000 1.225 51 W CB 2.256 31.761 29.460 0.076 0.000 1.396 51 W HN -0.300 nan 8.180 nan 0.000 0.499 52 V N 4.338 124.497 119.914 0.408 0.000 2.735 52 V HA 0.477 4.597 4.120 -0.000 0.000 0.310 52 V C -1.022 175.260 176.094 0.312 0.000 1.061 52 V CA -1.070 61.411 62.300 0.302 0.000 0.913 52 V CB 1.776 33.733 31.823 0.224 0.000 1.005 52 V HN 0.311 nan 8.190 nan 0.000 0.428 53 L N 3.409 124.789 121.223 0.261 0.000 2.334 53 L HA 0.901 5.241 4.340 -0.000 0.000 0.276 53 L C -0.067 176.932 176.870 0.214 0.000 1.014 53 L CA 0.739 55.728 54.840 0.247 0.000 0.815 53 L CB 1.974 44.168 42.059 0.225 0.000 1.268 53 L HN 0.892 nan 8.230 nan 0.000 0.428 54 T N 2.393 117.064 114.554 0.195 0.000 2.671 54 T HA 0.804 5.154 4.350 -0.000 0.000 0.300 54 T C -1.375 173.381 174.700 0.093 0.000 1.238 54 T CA -0.025 62.158 62.100 0.138 0.000 1.020 54 T CB 1.153 70.086 68.868 0.108 0.000 1.503 54 T HN 0.833 nan 8.240 nan 0.000 0.497 55 A N 0.703 123.535 122.820 0.019 0.000 2.354 55 A HA 0.704 5.024 4.320 -0.000 0.000 0.269 55 A C 1.509 179.007 177.584 -0.143 0.000 1.109 55 A CA 0.305 52.318 52.037 -0.041 0.000 0.800 55 A CB 0.175 19.120 19.000 -0.092 0.000 1.045 55 A HN 1.212 nan 8.150 nan 0.000 0.489 56 A N 1.249 123.937 122.820 -0.220 0.000 1.933 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 56 A C 1.783 179.132 177.584 -0.393 0.000 1.175 56 A CA 1.736 53.510 52.037 -0.439 0.000 0.628 56 A CB -0.950 17.456 19.000 -0.990 0.000 0.814 56 A HN 1.103 nan 8.150 nan 0.000 0.444 57 H N -1.897 117.026 119.070 -0.244 0.000 2.559 57 H HA -0.023 4.533 4.556 -0.000 0.000 0.273 57 H C 1.511 176.844 175.328 0.008 0.000 1.000 57 H CA 1.221 57.273 56.048 0.006 0.000 1.195 57 H CB -0.619 29.244 29.762 0.167 0.000 1.368 57 H HN 0.406 nan 8.280 nan 0.000 0.592 58 c N 1.152 119.515 118.600 -0.396 0.000 2.481 58 c HA 0.258 4.828 4.570 -0.000 0.000 0.275 58 c C 1.374 175.402 174.090 -0.102 0.000 1.419 58 c CA -0.191 55.981 56.329 -0.260 0.000 1.773 58 c CB -0.705 41.675 42.510 -0.218 0.000 1.862 58 c HN 0.366 nan 8.230 nan 0.000 0.530 59 L N -0.064 121.106 121.223 -0.087 0.000 2.304 59 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 59 L C 0.603 177.451 176.870 -0.038 0.000 1.010 59 L CA -0.227 54.583 54.840 -0.050 0.000 0.813 59 L CB 1.305 43.340 42.059 -0.041 0.000 1.315 59 L HN 0.071 nan 8.230 nan 0.000 0.445 60 T N -3.710 110.819 114.554 -0.042 0.000 2.923 60 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 60 T C 0.711 175.380 174.700 -0.052 0.000 0.995 60 T CA -0.661 61.407 62.100 -0.053 0.000 0.985 60 T CB 1.446 70.285 68.868 -0.049 0.000 1.114 60 T HN 0.556 nan 8.240 nan 0.000 0.548 61 E N 0.824 120.983 120.200 -0.069 0.000 2.114 61 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 61 E C 1.728 178.303 176.600 -0.042 0.000 1.008 61 E CA 1.824 58.185 56.400 -0.064 0.000 0.810 61 E CB -0.608 29.041 29.700 -0.085 0.000 0.739 61 E HN 0.711 nan 8.360 nan 0.000 0.456 62 N N 0.395 119.072 118.700 -0.039 0.000 2.512 62 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 62 N C 0.366 175.863 175.510 -0.022 0.000 1.073 62 N CA 0.818 53.850 53.050 -0.029 0.000 0.911 62 N CB 0.252 38.722 38.487 -0.028 0.000 0.964 62 N HN 0.151 nan 8.380 nan 0.000 0.447 63 D N -0.237 120.149 120.400 -0.023 0.000 2.350 63 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 63 D C 0.311 176.606 176.300 -0.009 0.000 1.031 63 D CA 0.387 54.374 54.000 -0.020 0.000 0.861 63 D CB 0.690 41.473 40.800 -0.027 0.000 0.926 63 D HN 0.245 nan 8.370 nan 0.000 0.520 64 L N 0.026 121.248 121.223 -0.000 0.000 2.286 64 L HA 0.522 4.862 4.340 -0.000 0.000 0.265 64 L C -0.729 176.164 176.870 0.039 0.000 1.012 64 L CA -0.958 53.896 54.840 0.024 0.000 0.818 64 L CB 1.754 43.826 42.059 0.023 0.000 1.337 64 L HN -0.251 nan 8.230 nan 0.000 0.438 65 L N 0.751 122.020 121.223 0.076 0.000 2.518 65 L HA 0.652 4.992 4.340 -0.000 0.000 0.257 65 L C -0.801 176.117 176.870 0.080 0.000 0.980 65 L CA -0.577 54.303 54.840 0.066 0.000 0.837 65 L CB 2.434 44.540 42.059 0.079 0.000 1.410 65 L HN 0.346 nan 8.230 nan 0.000 0.410 66 V N 0.218 120.155 119.914 0.038 0.000 2.680 66 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 66 V C -0.522 175.561 176.094 -0.018 0.000 1.052 66 V CA -0.870 61.455 62.300 0.042 0.000 0.908 66 V CB 2.099 33.963 31.823 0.068 0.000 1.001 66 V HN 0.737 nan 8.190 nan 0.000 0.431 67 R N 4.019 124.488 120.500 -0.052 0.000 2.409 67 R HA 0.741 5.081 4.340 -0.000 0.000 0.313 67 R C -1.137 175.157 176.300 -0.010 0.000 0.953 67 R CA -0.486 55.551 56.100 -0.105 0.000 0.849 67 R CB 1.953 32.077 30.300 -0.295 0.000 1.171 67 R HN 0.767 nan 8.270 nan 0.000 0.458 68 I N 0.609 121.201 120.570 0.035 0.000 2.562 68 I HA 0.420 4.590 4.170 -0.000 0.000 0.301 68 I C 1.073 177.249 176.117 0.097 0.000 1.003 68 I CA -0.503 60.857 61.300 0.100 0.000 1.127 68 I CB 2.006 40.078 38.000 0.120 0.000 1.304 68 I HN 0.883 nan 8.210 nan 0.000 0.446 69 G N 3.225 112.107 108.800 0.138 0.000 2.136 69 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 69 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 69 G C 0.096 175.062 174.900 0.111 0.000 0.989 69 G CA -0.285 44.898 45.100 0.138 0.000 0.682 69 G HN 0.603 nan 8.290 nan 0.000 0.522 70 K N -1.292 119.209 120.400 0.170 0.000 2.098 70 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 70 K C 0.770 177.632 176.600 0.437 0.000 0.999 70 K CA -0.313 56.088 56.287 0.190 0.000 0.924 70 K CB 1.126 33.624 32.500 -0.003 0.000 1.028 70 K HN 0.307 nan 8.250 nan 0.000 0.466 71 H N -0.471 118.745 119.070 0.243 0.000 1.920 71 H HA 0.118 4.674 4.556 -0.000 0.000 0.186 71 H C 0.098 175.653 175.328 0.377 0.000 0.924 71 H CA 0.282 56.495 56.048 0.275 0.000 1.039 71 H CB 0.209 30.025 29.762 0.090 0.000 1.126 71 H HN 0.474 nan 8.280 nan 0.000 0.379 72 S N 0.675 116.464 115.700 0.149 0.000 2.562 72 S HA 0.067 4.537 4.470 -0.000 0.000 0.281 72 S C 1.486 176.064 174.600 -0.036 0.000 1.333 72 S CA -0.113 58.113 58.200 0.042 0.000 1.052 72 S CB 0.792 64.003 63.200 0.017 0.000 0.884 72 S HN 0.549 nan 8.310 nan 0.000 0.506 73 R N 1.677 122.148 120.500 -0.049 0.000 2.090 73 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 73 R C 1.771 177.923 176.300 -0.247 0.000 1.110 73 R CA 1.970 57.883 56.100 -0.311 0.000 0.973 73 R CB -0.488 29.800 30.300 -0.019 0.000 0.869 73 R HN 0.848 nan 8.270 nan 0.000 0.440 74 T N -2.922 111.572 114.554 -0.099 0.000 2.959 74 T HA 0.185 4.535 4.350 -0.000 0.000 0.254 74 T C 0.839 175.521 174.700 -0.030 0.000 1.003 74 T CA -0.491 61.580 62.100 -0.047 0.000 0.950 74 T CB 0.054 68.921 68.868 -0.002 0.000 1.090 74 T HN 0.076 nan 8.240 nan 0.000 0.503 75 R N 0.606 121.089 120.500 -0.029 0.000 2.543 75 R HA 0.318 4.658 4.340 -0.000 0.000 0.277 75 R C -0.005 176.306 176.300 0.019 0.000 1.074 75 R CA -0.595 55.504 56.100 -0.001 0.000 1.076 75 R CB 0.237 30.530 30.300 -0.011 0.000 0.993 75 R HN 0.334 nan 8.270 nan 0.000 0.459 76 Y N 3.360 123.605 120.300 -0.091 0.000 2.455 76 Y HA 0.400 4.950 4.550 -0.000 0.000 0.398 76 Y C -0.469 175.374 175.900 -0.094 0.000 1.386 76 Y CA -0.676 57.358 58.100 -0.109 0.000 1.816 76 Y CB 0.775 39.181 38.460 -0.090 0.000 1.740 76 Y HN 0.565 nan 8.280 nan 0.000 0.612 77 R N 1.136 121.159 120.500 -0.796 0.000 2.536 77 R HA 0.184 4.524 4.340 -0.000 0.000 0.269 77 R C -0.819 175.281 176.300 -0.334 0.000 1.113 77 R CA -0.489 55.223 56.100 -0.648 0.000 0.948 77 R CB 1.215 31.270 30.300 -0.409 0.000 1.237 77 R HN 0.868 nan 8.270 nan 0.000 0.441 78 N N 1.372 119.936 118.700 -0.226 0.000 2.713 78 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 78 N C 0.298 175.735 175.510 -0.121 0.000 1.117 78 N CA 1.717 54.695 53.050 -0.121 0.000 0.770 78 N CB -0.731 37.703 38.487 -0.088 0.000 1.137 78 N HN 0.610 nan 8.380 nan 0.000 0.566 79 I N -0.347 120.108 120.570 -0.192 0.000 3.878 79 I HA -0.002 4.168 4.170 -0.000 0.000 0.273 79 I C 1.060 177.088 176.117 -0.148 0.000 1.165 79 I CA -0.122 61.027 61.300 -0.252 0.000 1.360 79 I CB 0.217 37.927 38.000 -0.482 0.000 1.539 79 I HN 0.100 nan 8.210 nan 0.000 0.447 80 E N 2.916 123.026 120.200 -0.149 0.000 2.318 80 E HA 0.317 4.667 4.350 -0.000 0.000 0.265 80 E C -0.431 176.169 176.600 -0.001 0.000 1.069 80 E CA -0.604 55.763 56.400 -0.055 0.000 0.893 80 E CB 1.467 31.130 29.700 -0.062 0.000 1.076 80 E HN -0.055 nan 8.360 nan 0.000 0.414 81 K N 2.627 123.045 120.400 0.030 0.000 2.426 81 K HA 0.384 4.704 4.320 -0.000 0.000 0.254 81 K C -1.677 174.938 176.600 0.025 0.000 0.936 81 K CA -0.523 55.788 56.287 0.041 0.000 0.801 81 K CB 1.178 33.709 32.500 0.053 0.000 1.139 81 K HN 0.647 nan 8.250 nan 0.000 0.424 82 I N 3.295 123.876 120.570 0.018 0.000 2.336 82 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 82 I C -0.481 175.628 176.117 -0.015 0.000 0.991 82 I CA -0.564 60.723 61.300 -0.022 0.000 1.227 82 I CB 1.881 39.849 38.000 -0.054 0.000 1.366 82 I HN 0.579 nan 8.210 nan 0.000 0.466 83 S N 6.446 122.137 115.700 -0.014 0.000 2.570 83 S HA 0.649 5.119 4.470 -0.000 0.000 0.286 83 S C -0.390 174.203 174.600 -0.011 0.000 1.099 83 S CA -0.864 57.330 58.200 -0.010 0.000 0.913 83 S CB 2.259 65.458 63.200 -0.001 0.000 1.085 83 S HN 0.451 nan 8.310 nan 0.000 0.480 84 M N 1.705 121.295 119.600 -0.018 0.000 2.494 84 M HA 0.537 5.017 4.480 -0.000 0.000 0.300 84 M C -1.042 175.243 176.300 -0.026 0.000 1.189 84 M CA -0.559 54.730 55.300 -0.018 0.000 0.982 84 M CB 0.581 33.167 32.600 -0.023 0.000 1.534 84 M HN 0.394 nan 8.290 nan 0.000 0.488 85 L N 0.366 121.572 121.223 -0.029 0.000 2.334 85 L HA 0.332 4.672 4.340 -0.000 0.000 0.276 85 L C 0.947 177.780 176.870 -0.061 0.000 1.014 85 L CA -0.294 54.519 54.840 -0.044 0.000 0.815 85 L CB 1.709 43.750 42.059 -0.030 0.000 1.268 85 L HN 0.813 nan 8.230 nan 0.000 0.428 86 E N 1.789 121.939 120.200 -0.083 0.000 2.060 86 E HA -0.027 4.323 4.350 -0.000 0.000 0.189 86 E C 0.036 176.575 176.600 -0.102 0.000 0.974 86 E CA 0.848 57.199 56.400 -0.081 0.000 0.808 86 E CB 0.640 30.287 29.700 -0.087 0.000 0.768 86 E HN 0.432 nan 8.360 nan 0.000 0.453 87 K N -0.368 119.950 120.400 -0.136 0.000 2.551 87 K HA 0.393 4.713 4.320 -0.000 0.000 0.269 87 K C -1.970 174.427 176.600 -0.338 0.000 0.949 87 K CA -0.649 55.469 56.287 -0.281 0.000 0.849 87 K CB 1.506 33.777 32.500 -0.382 0.000 1.411 87 K HN -0.021 nan 8.250 nan 0.000 0.432 88 I N 2.944 123.223 120.570 -0.485 0.000 2.474 88 I HA 0.437 4.607 4.170 -0.000 0.000 0.294 88 I C -1.319 174.473 176.117 -0.542 0.000 1.005 88 I CA -0.371 60.748 61.300 -0.301 0.000 1.113 88 I CB 1.390 39.307 38.000 -0.138 0.000 1.289 88 I HN 0.484 nan 8.210 nan 0.000 0.436 89 Y N 6.050 126.428 120.300 0.130 0.000 2.329 89 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 89 Y C -0.297 175.803 175.900 0.334 0.000 0.992 89 Y CA -0.602 57.611 58.100 0.188 0.000 1.151 89 Y CB 1.309 39.870 38.460 0.168 0.000 1.150 89 Y HN 0.281 nan 8.280 nan 0.000 0.450 90 I N 2.986 123.775 120.570 0.366 0.000 2.460 90 I HA 0.210 4.380 4.170 -0.000 0.000 0.298 90 I C 0.184 176.388 176.117 0.145 0.000 0.989 90 I CA -1.058 60.368 61.300 0.210 0.000 1.173 90 I CB 1.115 39.179 38.000 0.107 0.000 1.338 90 I HN 0.614 nan 8.210 nan 0.000 0.456 91 H N 8.072 126.918 119.070 -0.372 0.000 3.107 91 H HA 0.039 4.595 4.556 -0.000 0.000 0.301 91 H C -1.599 173.627 175.328 -0.169 0.000 0.981 91 H CA -1.135 54.468 56.048 -0.741 0.000 1.443 91 H CB 1.238 30.431 29.762 -0.949 0.000 1.479 91 H HN 0.357 nan 8.280 nan 0.000 0.564 92 P HA -0.147 nan 4.420 nan 0.000 0.220 92 P C 0.670 178.082 177.300 0.187 0.000 1.144 92 P CA 1.150 64.309 63.100 0.099 0.000 0.800 92 P CB 0.334 32.072 31.700 0.063 0.000 0.772 93 R N -1.308 119.410 120.500 0.364 0.000 2.507 93 R HA 0.112 4.452 4.340 -0.000 0.000 0.298 93 R C 0.286 176.656 176.300 0.116 0.000 0.999 93 R CA -0.717 55.505 56.100 0.204 0.000 1.082 93 R CB -0.586 29.817 30.300 0.172 0.000 1.246 93 R HN 0.226 nan 8.270 nan 0.000 0.553 94 Y N 2.314 122.645 120.300 0.050 0.000 2.650 94 Y HA 0.007 4.557 4.550 -0.000 0.000 0.331 94 Y C -0.104 175.812 175.900 0.027 0.000 1.165 94 Y CA -0.829 57.279 58.100 0.013 0.000 1.473 94 Y CB 0.136 38.646 38.460 0.084 0.000 1.224 94 Y HN -0.106 nan 8.280 nan 0.000 0.533 95 N N 8.478 126.994 118.700 -0.306 0.000 2.817 95 N HA 0.071 4.811 4.740 -0.000 0.000 0.234 95 N C -0.549 174.596 175.510 -0.608 0.000 1.066 95 N CA -0.847 51.902 53.050 -0.501 0.000 0.926 95 N CB -0.142 38.165 38.487 -0.300 0.000 1.176 95 N HN 0.753 nan 8.380 nan 0.000 0.506 96 W N 3.672 124.464 121.300 -0.847 0.000 2.564 96 W HA 0.232 4.892 4.660 -0.000 0.000 0.447 96 W C 0.795 177.128 176.519 -0.311 0.000 0.701 96 W CA -0.617 56.393 57.345 -0.558 0.000 2.223 96 W CB -0.740 28.415 29.460 -0.507 0.000 0.990 96 W HN 0.559 nan 8.180 nan 0.000 0.698 97 E N 3.010 122.992 120.200 -0.363 0.000 2.332 97 E HA -0.367 3.983 4.350 -0.000 0.000 0.243 97 E C 0.924 177.324 176.600 -0.333 0.000 1.088 97 E CA 3.213 59.435 56.400 -0.297 0.000 1.048 97 E CB -0.129 29.415 29.700 -0.259 0.000 0.911 97 E HN 0.493 nan 8.360 nan 0.000 0.487 98 N N -1.367 117.134 118.700 -0.331 0.000 2.232 98 N HA 0.112 4.852 4.740 -0.000 0.000 0.240 98 N C 0.100 175.393 175.510 -0.361 0.000 1.307 98 N CA 0.168 52.959 53.050 -0.432 0.000 0.859 98 N CB 0.130 38.445 38.487 -0.288 0.000 1.260 98 N HN 0.295 nan 8.380 nan 0.000 0.501 99 L N -0.244 120.847 121.223 -0.219 0.000 4.001 99 L HA -0.256 4.084 4.340 -0.000 0.000 0.413 99 L C -0.481 176.473 176.870 0.139 0.000 1.185 99 L CA 0.704 55.561 54.840 0.029 0.000 0.963 99 L CB -1.758 40.314 42.059 0.022 0.000 1.976 99 L HN 0.311 nan 8.230 nan 0.000 0.939 100 D N 1.340 121.759 120.400 0.031 0.000 2.488 100 D HA 0.150 4.790 4.640 -0.000 0.000 0.238 100 D C 0.986 177.329 176.300 0.070 0.000 1.138 100 D CA 0.456 54.484 54.000 0.047 0.000 0.873 100 D CB 0.446 41.228 40.800 -0.030 0.000 1.183 100 D HN 0.204 nan 8.370 nan 0.000 0.458 101 R N 1.654 122.162 120.500 0.014 0.000 3.423 101 R HA -0.205 4.135 4.340 -0.000 0.000 0.271 101 R C -0.787 175.514 176.300 0.001 0.000 1.093 101 R CA 0.539 56.563 56.100 -0.127 0.000 0.730 101 R CB -1.761 28.288 30.300 -0.418 0.000 1.190 101 R HN 0.506 nan 8.270 nan 0.000 0.437 102 D N 1.422 121.890 120.400 0.113 0.000 2.545 102 D HA 0.305 4.945 4.640 -0.000 0.000 0.227 102 D C -0.113 176.185 176.300 -0.003 0.000 1.150 102 D CA 0.262 54.318 54.000 0.092 0.000 1.046 102 D CB 0.043 40.997 40.800 0.257 0.000 1.098 102 D HN 0.390 nan 8.370 nan 0.000 0.502 103 I N 0.927 121.431 120.570 -0.111 0.000 2.827 103 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 103 I C -1.792 174.305 176.117 -0.034 0.000 1.235 103 I CA -0.621 60.665 61.300 -0.023 0.000 1.021 103 I CB 1.788 39.817 38.000 0.048 0.000 1.259 103 I HN 0.265 nan 8.210 nan 0.000 0.427 104 A N 6.766 129.684 122.820 0.163 0.000 2.606 104 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 104 A C -2.164 175.679 177.584 0.431 0.000 1.082 104 A CA -0.540 51.685 52.037 0.314 0.000 0.685 104 A CB 1.780 20.865 19.000 0.141 0.000 1.284 104 A HN 0.627 nan 8.150 nan 0.000 0.408 105 L N 1.027 122.567 121.223 0.528 0.000 2.354 105 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 105 L C -0.585 176.605 176.870 0.533 0.000 1.005 105 L CA -0.379 54.747 54.840 0.476 0.000 0.819 105 L CB 2.058 44.305 42.059 0.313 0.000 1.311 105 L HN 0.766 nan 8.230 nan 0.000 0.423 106 M N 3.276 123.173 119.600 0.493 0.000 2.263 106 M HA 0.399 4.879 4.480 -0.000 0.000 0.295 106 M C -0.926 175.503 176.300 0.215 0.000 1.028 106 M CA -0.560 54.927 55.300 0.313 0.000 0.921 106 M CB 2.532 35.239 32.600 0.178 0.000 1.601 106 M HN 0.352 nan 8.290 nan 0.000 0.440 107 K N 3.919 124.297 120.400 -0.037 0.000 2.213 107 K HA 0.583 4.903 4.320 -0.000 0.000 0.270 107 K C -0.981 175.457 176.600 -0.270 0.000 1.002 107 K CA -0.508 55.476 56.287 -0.504 0.000 0.868 107 K CB 1.014 33.033 32.500 -0.800 0.000 1.093 107 K HN 0.731 nan 8.250 nan 0.000 0.454 108 L N 4.388 125.459 121.223 -0.253 0.000 2.483 108 L HA 0.033 4.373 4.340 -0.000 0.000 0.276 108 L C 1.677 178.462 176.870 -0.142 0.000 1.213 108 L CA 0.114 54.871 54.840 -0.137 0.000 0.843 108 L CB 0.467 42.469 42.059 -0.095 0.000 1.107 108 L HN 0.797 nan 8.230 nan 0.000 0.487 109 K N 1.766 122.112 120.400 -0.090 0.000 2.211 109 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 109 K C -0.122 176.433 176.600 -0.073 0.000 1.050 109 K CA 1.291 57.532 56.287 -0.076 0.000 0.945 109 K CB 0.313 32.782 32.500 -0.052 0.000 0.732 109 K HN 0.517 nan 8.250 nan 0.000 0.451 110 K N 0.764 121.121 120.400 -0.072 0.000 2.523 110 K HA 0.320 4.640 4.320 -0.000 0.000 0.257 110 K C -2.783 173.771 176.600 -0.075 0.000 0.932 110 K CA -2.254 53.993 56.287 -0.067 0.000 0.812 110 K CB 2.082 34.552 32.500 -0.049 0.000 1.326 110 K HN -0.190 nan 8.250 nan 0.000 0.433 111 P HA -0.053 nan 4.420 nan 0.000 0.265 111 P C -0.816 176.424 177.300 -0.100 0.000 1.187 111 P CA -0.382 62.659 63.100 -0.099 0.000 0.766 111 P CB 0.586 32.221 31.700 -0.108 0.000 0.820 112 V N 2.659 122.512 119.914 -0.102 0.000 2.612 112 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 112 V C -0.173 175.791 176.094 -0.215 0.000 1.046 112 V CA -0.736 61.515 62.300 -0.082 0.000 0.946 112 V CB 1.242 33.077 31.823 0.021 0.000 1.003 112 V HN 0.683 nan 8.190 nan 0.000 0.459 113 A N 5.667 128.398 122.820 -0.147 0.000 2.354 113 A HA 0.716 5.036 4.320 -0.000 0.000 0.269 113 A C -0.573 176.984 177.584 -0.045 0.000 1.109 113 A CA -0.316 51.601 52.037 -0.200 0.000 0.800 113 A CB 0.154 19.107 19.000 -0.077 0.000 1.045 113 A HN 0.681 nan 8.150 nan 0.000 0.489 114 F N 1.006 120.977 119.950 0.034 0.000 2.370 114 F HA 0.631 5.158 4.527 -0.000 0.000 0.319 114 F C 1.237 177.078 175.800 0.068 0.000 1.129 114 F CA -0.069 57.962 58.000 0.051 0.000 1.109 114 F CB 1.226 40.245 39.000 0.033 0.000 1.262 114 F HN 0.811 nan 8.300 nan 0.000 0.534 115 S N -1.079 114.799 115.700 0.297 0.000 2.694 115 S HA 0.270 4.740 4.470 -0.000 0.000 0.273 115 S C -0.110 174.503 174.600 0.023 0.000 1.180 115 S CA -0.755 57.536 58.200 0.151 0.000 0.864 115 S CB 0.932 64.233 63.200 0.168 0.000 1.198 115 S HN 0.327 nan 8.310 nan 0.000 0.499 116 D N 0.080 120.367 120.400 -0.187 0.000 2.263 116 D HA 0.038 4.678 4.640 -0.000 0.000 0.208 116 D C 0.822 176.771 176.300 -0.585 0.000 0.971 116 D CA 1.590 55.303 54.000 -0.479 0.000 0.867 116 D CB -0.311 40.007 40.800 -0.804 0.000 0.929 116 D HN 0.597 nan 8.370 nan 0.000 0.492 117 Y N -0.723 119.572 120.300 -0.009 0.000 2.444 117 Y HA 0.363 4.913 4.550 -0.000 0.000 0.249 117 Y C 0.644 176.542 175.900 -0.003 0.000 1.134 117 Y CA -0.199 57.881 58.100 -0.033 0.000 1.261 117 Y CB 0.730 39.177 38.460 -0.021 0.000 1.143 117 Y HN -0.194 nan 8.280 nan 0.000 0.523 118 I N 0.358 121.028 120.570 0.166 0.000 2.468 118 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 118 I C -1.251 174.962 176.117 0.160 0.000 1.038 118 I CA -0.518 60.895 61.300 0.187 0.000 1.083 118 I CB 1.514 39.670 38.000 0.261 0.000 1.223 118 I HN 0.036 nan 8.210 nan 0.000 0.443 119 H N 6.990 126.025 119.070 -0.057 0.000 3.086 119 H HA 0.425 4.981 4.556 -0.000 0.000 0.353 119 H C -2.898 172.400 175.328 -0.049 0.000 1.134 119 H CA -1.048 54.847 56.048 -0.254 0.000 1.248 119 H CB 3.182 32.849 29.762 -0.159 0.000 1.878 119 H HN 0.223 nan 8.280 nan 0.000 0.527 120 P HA 0.124 nan 4.420 nan 0.000 0.277 120 P C -0.701 176.687 177.300 0.147 0.000 1.240 120 P CA -0.344 62.743 63.100 -0.023 0.000 0.798 120 P CB 1.916 33.515 31.700 -0.168 0.000 0.979 121 V N 2.313 122.223 119.914 -0.007 0.000 2.837 121 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 121 V C -0.090 175.834 176.094 -0.284 0.000 1.059 121 V CA -0.470 61.541 62.300 -0.482 0.000 1.004 121 V CB 1.306 32.497 31.823 -1.054 0.000 1.045 121 V HN 0.701 nan 8.190 nan 0.000 0.465 122 C N 5.273 124.347 119.300 -0.377 0.000 2.459 122 C HA 0.510 4.970 4.460 -0.000 0.000 0.374 122 C C 0.157 175.105 174.990 -0.070 0.000 1.241 122 C CA -0.836 58.005 59.018 -0.296 0.000 2.352 122 C CB 0.087 27.391 27.740 -0.727 0.000 2.490 122 C HN 0.723 nan 8.230 nan 0.000 0.583 123 L N 4.498 125.779 121.223 0.097 0.000 2.309 123 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 123 L C -1.817 175.293 176.870 0.400 0.000 1.036 123 L CA -1.380 53.595 54.840 0.225 0.000 0.806 123 L CB 1.400 43.556 42.059 0.161 0.000 1.220 123 L HN 0.477 nan 8.230 nan 0.000 0.429 124 P HA 0.074 nan 4.420 nan 0.000 0.271 124 P C -1.481 175.919 177.300 0.167 0.000 1.218 124 P CA -0.380 62.814 63.100 0.157 0.000 0.780 124 P CB 0.786 32.482 31.700 -0.007 0.000 0.901 125 D N -0.030 120.344 120.400 -0.045 0.000 2.332 125 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 125 D C 1.475 177.532 176.300 -0.404 0.000 1.050 125 D CA -0.961 53.027 54.000 -0.021 0.000 0.970 125 D CB 1.077 41.864 40.800 -0.022 0.000 1.141 125 D HN 0.224 nan 8.370 nan 0.000 0.485 126 R N -0.062 120.198 120.500 -0.401 0.000 2.113 126 R HA -0.235 4.105 4.340 -0.000 0.000 0.244 126 R C 1.475 177.451 176.300 -0.539 0.000 1.142 126 R CA 1.545 57.186 56.100 -0.765 0.000 0.953 126 R CB -0.108 30.116 30.300 -0.125 0.000 0.860 126 R HN 0.555 nan 8.270 nan 0.000 0.438 127 E N 0.214 120.232 120.200 -0.303 0.000 2.077 127 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 127 E C 0.291 176.726 176.600 -0.275 0.000 0.989 127 E CA 0.915 57.176 56.400 -0.232 0.000 0.800 127 E CB -0.395 29.216 29.700 -0.149 0.000 0.746 127 E HN 0.258 nan 8.360 nan 0.000 0.452 128 T N 1.943 116.294 114.554 -0.339 0.000 2.793 128 T HA 0.139 4.489 4.350 -0.000 0.000 0.289 128 T C 1.229 175.705 174.700 -0.375 0.000 0.956 128 T CA 0.430 62.295 62.100 -0.392 0.000 1.177 128 T CB 0.197 68.683 68.868 -0.637 0.000 0.897 128 T HN 0.219 nan 8.240 nan 0.000 0.533 129 L N 1.323 122.512 121.223 -0.057 0.000 2.208 129 L HA -0.125 4.215 4.340 -0.000 0.000 0.478 129 L C 0.239 177.076 176.870 -0.056 0.000 0.724 129 L CA 0.117 54.997 54.840 0.067 0.000 2.975 129 L CB -0.977 41.071 42.059 -0.019 0.000 0.837 129 L HN 0.440 nan 8.230 nan 0.000 0.703 130 L N 3.522 124.616 121.223 -0.215 0.000 2.382 130 L HA 0.278 4.618 4.340 -0.000 0.000 0.259 130 L C 0.408 177.064 176.870 -0.357 0.000 1.291 130 L CA 1.461 56.096 54.840 -0.342 0.000 1.176 130 L CB -0.524 41.314 42.059 -0.367 0.000 1.373 130 L HN 0.245 nan 8.230 nan 0.000 0.426 131 Q N 0.866 120.395 119.800 -0.451 0.000 2.379 131 Q HA 0.600 4.940 4.340 -0.000 0.000 0.278 131 Q C -0.306 175.421 176.000 -0.455 0.000 1.068 131 Q CA -0.965 54.523 55.803 -0.525 0.000 0.816 131 Q CB 2.317 30.588 28.738 -0.779 0.000 1.387 131 Q HN 0.442 nan 8.270 nan 0.000 0.413 132 A N 0.496 123.129 122.820 -0.311 0.000 2.587 132 A HA 0.354 4.674 4.320 -0.000 0.000 0.235 132 A C 1.261 178.758 177.584 -0.146 0.000 1.044 132 A CA 1.506 53.422 52.037 -0.202 0.000 0.754 132 A CB -0.692 18.215 19.000 -0.156 0.000 0.968 132 A HN 1.139 nan 8.150 nan 0.000 0.509 133 G N 0.718 109.487 108.800 -0.051 0.000 2.299 133 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.237 133 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.237 133 G C 0.161 175.178 174.900 0.194 0.000 1.027 133 G CA 0.395 45.531 45.100 0.059 0.000 0.619 133 G HN 0.833 nan 8.290 nan 0.000 0.513 134 Y N 2.191 122.453 120.300 -0.063 0.000 2.425 134 Y HA 0.526 5.076 4.550 -0.000 0.000 0.331 134 Y C 1.213 177.092 175.900 -0.034 0.000 1.157 134 Y CA -0.624 57.442 58.100 -0.056 0.000 1.372 134 Y CB 0.588 39.001 38.460 -0.079 0.000 1.253 134 Y HN 0.160 nan 8.280 nan 0.000 0.536 135 K N 1.650 122.104 120.400 0.090 0.000 2.110 135 K HA 0.668 4.988 4.320 -0.000 0.000 0.263 135 K C 0.299 176.892 176.600 -0.012 0.000 0.975 135 K CA -0.577 55.733 56.287 0.039 0.000 0.895 135 K CB 1.458 33.960 32.500 0.003 0.000 1.060 135 K HN 0.854 nan 8.250 nan 0.000 0.448 136 G N 0.871 109.595 108.800 -0.127 0.000 2.816 136 G HA2 0.536 4.496 3.960 -0.000 0.000 0.288 136 G HA3 0.536 4.496 3.960 -0.000 0.000 0.288 136 G C -1.433 173.098 174.900 -0.615 0.000 1.334 136 G CA -0.657 44.060 45.100 -0.638 0.000 0.978 136 G HN 0.526 nan 8.290 nan 0.000 0.493 137 R N -0.524 119.594 120.500 -0.636 0.000 2.599 137 R HA 0.645 4.985 4.340 -0.000 0.000 0.295 137 R C -1.644 174.491 176.300 -0.275 0.000 0.963 137 R CA -0.445 55.485 56.100 -0.283 0.000 0.883 137 R CB 2.120 32.400 30.300 -0.034 0.000 1.171 137 R HN 0.332 nan 8.270 nan 0.000 0.450 138 V N 3.154 123.010 119.914 -0.097 0.000 2.604 138 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 138 V C -0.283 175.828 176.094 0.028 0.000 1.043 138 V CA -0.638 61.693 62.300 0.052 0.000 0.888 138 V CB 1.941 33.889 31.823 0.208 0.000 0.995 138 V HN 1.013 nan 8.190 nan 0.000 0.429 139 T N 0.471 115.039 114.554 0.024 0.000 2.906 139 T HA 0.971 5.321 4.350 -0.000 0.000 0.295 139 T C -0.192 174.448 174.700 -0.099 0.000 1.061 139 T CA -0.357 61.694 62.100 -0.082 0.000 1.000 139 T CB 2.198 70.978 68.868 -0.147 0.000 1.103 139 T HN 1.444 nan 8.240 nan 0.000 0.486 140 G N -0.395 108.264 108.800 -0.236 0.000 2.328 140 G HA2 0.413 4.373 3.960 -0.000 0.000 0.295 140 G HA3 0.413 4.373 3.960 -0.000 0.000 0.295 140 G C -1.346 173.414 174.900 -0.233 0.000 1.413 140 G CA -0.845 44.146 45.100 -0.181 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.546 141 W N 1.134 122.465 121.300 0.052 0.000 2.926 141 W HA 0.388 5.048 4.660 -0.000 0.000 0.419 141 W C 1.023 177.569 176.519 0.045 0.000 0.993 141 W CA -0.175 57.192 57.345 0.038 0.000 2.025 141 W CB 1.012 30.497 29.460 0.042 0.000 1.152 141 W HN 0.818 nan 8.180 nan 0.000 0.659 142 G N 1.372 110.302 108.800 0.217 0.000 2.653 142 G HA2 0.032 3.992 3.960 -0.000 0.000 0.265 142 G HA3 0.032 3.992 3.960 -0.000 0.000 0.265 142 G C 0.411 175.383 174.900 0.119 0.000 1.237 142 G CA -0.474 44.721 45.100 0.158 0.000 0.946 142 G HN -0.096 nan 8.290 nan 0.000 0.522 143 N N -0.856 117.902 118.700 0.095 0.000 2.344 143 N HA -0.010 4.730 4.740 -0.000 0.000 0.236 143 N C 1.326 176.875 175.510 0.066 0.000 1.279 143 N CA -0.065 53.030 53.050 0.075 0.000 0.882 143 N CB 0.962 39.487 38.487 0.063 0.000 1.110 143 N HN 0.326 nan 8.380 nan 0.000 0.436 144 L N -0.157 121.099 121.223 0.056 0.000 2.529 144 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 144 L C 0.432 177.328 176.870 0.044 0.000 1.113 144 L CA 0.804 55.672 54.840 0.048 0.000 0.861 144 L CB -0.067 42.017 42.059 0.041 0.000 1.012 144 L HN 0.350 nan 8.230 nan 0.000 0.461 145 K N -0.419 120.008 120.400 0.044 0.000 2.556 145 K HA 0.144 4.464 4.320 -0.000 0.000 0.274 145 K C -0.481 176.144 176.600 0.040 0.000 0.966 145 K CA -0.625 55.686 56.287 0.039 0.000 0.865 145 K CB 2.019 34.538 32.500 0.032 0.000 1.444 145 K HN -0.183 nan 8.250 nan 0.000 0.433 146 E N 2.048 122.271 120.200 0.037 0.000 2.303 146 E HA 0.042 4.392 4.350 -0.000 0.000 0.211 146 E C 0.205 176.824 176.600 0.032 0.000 1.223 146 E CA 0.071 56.493 56.400 0.037 0.000 1.344 146 E CB -0.428 29.294 29.700 0.037 0.000 1.299 146 E HN 0.557 nan 8.360 nan 0.000 0.441 147 V N 0.025 119.946 119.914 0.011 0.000 0.534 147 V HA -0.461 3.659 4.120 -0.000 0.000 0.092 147 V C 1.212 177.314 176.094 0.014 0.000 2.176 147 V CA 1.982 64.289 62.300 0.012 0.000 3.541 147 V CB -2.085 29.746 31.823 0.013 0.000 0.838 147 V HN 0.839 nan 8.190 nan 0.000 0.872 148 G N -2.029 106.781 108.800 0.015 0.000 2.331 148 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.479 148 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.479 148 G C -0.237 174.675 174.900 0.021 0.000 1.262 148 G CA 0.154 45.264 45.100 0.017 0.000 1.029 148 G HN 0.322 nan 8.290 nan 0.000 0.487 149 K N 0.335 120.750 120.400 0.025 0.000 2.400 149 K HA 0.422 4.742 4.320 -0.000 0.000 0.194 149 K C 1.060 177.680 176.600 0.033 0.000 1.033 149 K CA 0.851 57.155 56.287 0.029 0.000 1.021 149 K CB 0.231 32.751 32.500 0.032 0.000 0.808 149 K HN 2.079 nan 8.250 nan 0.000 0.505 150 G N 2.014 110.834 108.800 0.032 0.000 3.307 150 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 150 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 150 G C -1.218 173.709 174.900 0.046 0.000 0.983 150 G CA -0.866 44.255 45.100 0.036 0.000 0.804 150 G HN 0.084 nan 8.290 nan 0.000 0.531 151 Q N 2.163 121.993 119.800 0.050 0.000 2.345 151 Q HA 0.753 5.093 4.340 -0.000 0.000 0.268 151 Q C -1.821 174.221 176.000 0.070 0.000 1.054 151 Q CA -1.408 54.436 55.803 0.068 0.000 0.835 151 Q CB 2.699 31.477 28.738 0.066 0.000 1.339 151 Q HN 0.597 nan 8.270 nan 0.000 0.447 152 P HA 0.142 nan 4.420 nan 0.000 0.279 152 P C -0.335 177.024 177.300 0.099 0.000 1.252 152 P CA -0.405 62.745 63.100 0.083 0.000 0.811 152 P CB 1.603 33.350 31.700 0.079 0.000 1.035 153 S N 0.263 116.001 115.700 0.063 0.000 2.458 153 S HA 0.120 4.590 4.470 -0.000 0.000 0.223 153 S C 1.062 175.696 174.600 0.057 0.000 1.019 153 S CA 0.438 58.670 58.200 0.053 0.000 0.937 153 S CB -0.752 62.465 63.200 0.029 0.000 0.788 153 S HN 0.505 nan 8.310 nan 0.000 0.511 154 V N -1.578 118.347 119.914 0.018 0.000 3.141 154 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 154 V C -0.263 175.769 176.094 -0.104 0.000 1.157 154 V CA -1.656 60.583 62.300 -0.102 0.000 1.041 154 V CB 1.106 32.648 31.823 -0.468 0.000 1.071 154 V HN 0.236 nan 8.190 nan 0.000 0.441 155 L N 2.606 123.658 121.223 -0.285 0.000 2.615 155 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 155 L C 0.211 176.849 176.870 -0.387 0.000 1.237 155 L CA 1.234 55.650 54.840 -0.707 0.000 0.905 155 L CB -0.203 41.441 42.059 -0.691 0.000 1.149 155 L HN 0.849 nan 8.230 nan 0.000 0.499 156 Q N 3.752 123.332 119.800 -0.366 0.000 2.257 156 Q HA 0.623 4.963 4.340 -0.000 0.000 0.262 156 Q C -1.060 174.843 176.000 -0.162 0.000 0.997 156 Q CA -0.516 55.179 55.803 -0.180 0.000 0.873 156 Q CB 2.310 30.989 28.738 -0.098 0.000 1.312 156 Q HN 0.578 nan 8.270 nan 0.000 0.450 157 V N 1.192 121.052 119.914 -0.090 0.000 2.925 157 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 157 V C -1.587 174.499 176.094 -0.013 0.000 1.104 157 V CA -0.667 61.594 62.300 -0.065 0.000 0.954 157 V CB 2.421 34.197 31.823 -0.078 0.000 1.022 157 V HN 0.528 nan 8.190 nan 0.000 0.427 158 V N 5.598 125.516 119.914 0.007 0.000 2.969 158 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 158 V C -1.360 174.755 176.094 0.036 0.000 1.192 158 V CA -0.686 61.641 62.300 0.045 0.000 0.962 158 V CB 2.677 34.547 31.823 0.078 0.000 1.045 158 V HN 0.992 nan 8.190 nan 0.000 0.428 159 N N 5.847 124.583 118.700 0.061 0.000 2.421 159 N HA 0.711 5.451 4.740 -0.000 0.000 0.285 159 N C -1.147 174.384 175.510 0.035 0.000 1.027 159 N CA -0.155 52.912 53.050 0.029 0.000 0.918 159 N CB 1.782 40.303 38.487 0.057 0.000 1.152 159 N HN 0.595 nan 8.380 nan 0.000 0.485 160 L N 2.667 123.861 121.223 -0.048 0.000 2.401 160 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 160 L C -2.404 174.400 176.870 -0.111 0.000 0.991 160 L CA -1.914 52.836 54.840 -0.150 0.000 0.818 160 L CB 3.095 45.152 42.059 -0.004 0.000 1.321 160 L HN 0.260 nan 8.230 nan 0.000 0.413 161 P HA 0.288 nan 4.420 nan 0.000 0.284 161 P C -0.498 176.761 177.300 -0.068 0.000 1.253 161 P CA -0.323 62.704 63.100 -0.122 0.000 0.800 161 P CB 1.362 32.956 31.700 -0.177 0.000 0.961 162 I N 2.155 122.712 120.570 -0.021 0.000 2.754 162 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 162 I C 0.608 176.632 176.117 -0.155 0.000 1.166 162 I CA -0.156 61.081 61.300 -0.105 0.000 1.417 162 I CB 0.604 38.494 38.000 -0.184 0.000 1.382 162 I HN 0.067 nan 8.210 nan 0.000 0.588 163 V N 4.860 124.647 119.914 -0.212 0.000 2.581 163 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 163 V C -0.291 175.662 176.094 -0.234 0.000 1.041 163 V CA -0.927 61.204 62.300 -0.282 0.000 0.907 163 V CB 1.797 33.294 31.823 -0.544 0.000 0.994 163 V HN 0.654 nan 8.190 nan 0.000 0.442 164 E N 2.736 122.818 120.200 -0.196 0.000 2.452 164 E HA 0.098 4.448 4.350 -0.000 0.000 0.261 164 E C 1.006 177.534 176.600 -0.119 0.000 0.987 164 E CA 0.106 56.423 56.400 -0.138 0.000 0.926 164 E CB 0.291 29.928 29.700 -0.104 0.000 0.934 164 E HN 0.401 nan 8.360 nan 0.000 0.452 165 R N 3.297 123.756 120.500 -0.069 0.000 2.113 165 R HA -0.182 4.158 4.340 -0.000 0.000 0.244 165 R C -0.716 175.580 176.300 -0.005 0.000 1.142 165 R CA 1.908 57.996 56.100 -0.019 0.000 0.953 165 R CB -1.317 28.989 30.300 0.010 0.000 0.860 165 R HN 0.505 nan 8.270 nan 0.000 0.438 166 P HA -0.146 nan 4.420 nan 0.000 0.216 166 P C 1.270 178.576 177.300 0.009 0.000 1.153 166 P CA 1.185 64.288 63.100 0.006 0.000 0.858 166 P CB 0.056 31.755 31.700 -0.003 0.000 0.789 167 V N -0.972 118.922 119.914 -0.034 0.000 2.427 167 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 167 V C 2.497 178.575 176.094 -0.027 0.000 1.051 167 V CA 1.819 64.095 62.300 -0.039 0.000 1.048 167 V CB -1.466 30.280 31.823 -0.128 0.000 0.666 167 V HN 0.209 nan 8.190 nan 0.000 0.456 168 c N -0.170 118.379 118.600 -0.085 0.000 2.429 168 c HA -0.153 4.417 4.570 -0.000 0.000 0.277 168 c C 2.779 177.004 174.090 0.225 0.000 1.262 168 c CA 1.313 57.651 56.329 0.015 0.000 1.733 168 c CB -0.875 41.608 42.510 -0.044 0.000 2.010 168 c HN 0.596 nan 8.230 nan 0.000 0.483 169 K N 0.860 121.354 120.400 0.157 0.000 2.057 169 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 169 K C 1.158 177.846 176.600 0.147 0.000 1.049 169 K CA 1.843 58.226 56.287 0.160 0.000 0.931 169 K CB -0.205 32.356 32.500 0.103 0.000 0.714 169 K HN 0.407 nan 8.250 nan 0.000 0.440 170 D N -0.118 120.357 120.400 0.125 0.000 2.363 170 D HA -0.070 4.570 4.640 -0.000 0.000 0.220 170 D C 1.611 178.003 176.300 0.154 0.000 0.994 170 D CA 0.876 54.946 54.000 0.117 0.000 0.890 170 D CB 0.284 41.139 40.800 0.092 0.000 0.906 170 D HN 0.313 nan 8.370 nan 0.000 0.530 171 S N -1.420 114.414 115.700 0.223 0.000 2.528 171 S HA 0.046 4.516 4.470 -0.000 0.000 0.219 171 S C 0.955 175.695 174.600 0.232 0.000 0.985 171 S CA -0.029 58.330 58.200 0.264 0.000 0.914 171 S CB 0.452 63.916 63.200 0.440 0.000 0.776 171 S HN 0.089 nan 8.310 nan 0.000 0.526 172 T N 0.099 114.787 114.554 0.222 0.000 2.883 172 T HA 0.464 4.814 4.350 -0.000 0.000 0.301 172 T C -0.070 174.698 174.700 0.113 0.000 1.158 172 T CA -0.849 61.359 62.100 0.180 0.000 1.007 172 T CB 1.581 70.593 68.868 0.239 0.000 1.186 172 T HN 0.114 nan 8.240 nan 0.000 0.499 173 R N 1.557 122.097 120.500 0.066 0.000 2.297 173 R HA 0.236 4.576 4.340 -0.000 0.000 0.197 173 R C 0.671 176.966 176.300 -0.009 0.000 0.943 173 R CA -0.086 56.030 56.100 0.026 0.000 1.038 173 R CB 0.080 30.385 30.300 0.009 0.000 0.957 173 R HN 0.487 nan 8.270 nan 0.000 0.484 174 I N 2.013 122.570 120.570 -0.022 0.000 2.754 174 I HA -0.012 4.157 4.170 -0.000 0.000 0.285 174 I C 0.937 177.020 176.117 -0.057 0.000 1.166 174 I CA -0.007 61.227 61.300 -0.111 0.000 1.417 174 I CB 0.371 38.222 38.000 -0.249 0.000 1.382 174 I HN -0.008 nan 8.210 nan 0.000 0.588 175 R N 6.325 126.771 120.500 -0.090 0.000 2.210 175 R HA 0.404 4.744 4.340 -0.000 0.000 0.338 175 R C -0.652 175.643 176.300 -0.008 0.000 1.062 175 R CA -0.379 55.697 56.100 -0.040 0.000 0.902 175 R CB 0.165 30.428 30.300 -0.061 0.000 1.050 175 R HN 0.489 nan 8.270 nan 0.000 0.461 176 I N 3.582 124.190 120.570 0.063 0.000 2.612 176 I HA 0.211 4.381 4.170 -0.000 0.000 0.295 176 I C 0.849 177.032 176.117 0.110 0.000 1.011 176 I CA -0.371 61.011 61.300 0.137 0.000 1.326 176 I CB 1.723 39.863 38.000 0.234 0.000 1.427 176 I HN 0.713 nan 8.210 nan 0.000 0.537 177 T N -1.197 113.437 114.554 0.133 0.000 2.888 177 T HA 0.292 4.642 4.350 -0.000 0.000 0.288 177 T C 0.290 175.060 174.700 0.117 0.000 1.063 177 T CA -0.749 61.407 62.100 0.092 0.000 1.010 177 T CB 1.669 70.570 68.868 0.055 0.000 1.214 177 T HN 0.452 nan 8.240 nan 0.000 0.533 178 D N 0.440 120.885 120.400 0.074 0.000 2.350 178 D HA 0.003 4.643 4.640 -0.000 0.000 0.216 178 D C 1.080 177.423 176.300 0.072 0.000 0.968 178 D CA 0.541 54.581 54.000 0.066 0.000 0.894 178 D CB -0.114 40.694 40.800 0.013 0.000 0.909 178 D HN 0.460 nan 8.370 nan 0.000 0.520 179 N N 0.308 119.060 118.700 0.087 0.000 2.322 179 N HA 0.059 4.799 4.740 -0.000 0.000 0.194 179 N C 0.501 176.153 175.510 0.236 0.000 1.126 179 N CA 0.168 53.283 53.050 0.109 0.000 0.845 179 N CB 0.425 38.931 38.487 0.032 0.000 0.976 179 N HN 0.405 nan 8.380 nan 0.000 0.475 180 M N -0.984 118.782 119.600 0.276 0.000 2.550 180 M HA 0.612 5.092 4.480 -0.000 0.000 0.292 180 M C -1.433 175.062 176.300 0.325 0.000 1.221 180 M CA -1.116 54.350 55.300 0.276 0.000 0.873 180 M CB 2.433 35.206 32.600 0.290 0.000 1.727 180 M HN -0.145 nan 8.290 nan 0.000 0.459 181 F N 0.328 120.338 119.950 0.100 0.000 2.629 181 F HA 0.920 5.447 4.527 -0.000 0.000 0.316 181 F C -1.117 174.544 175.800 -0.232 0.000 1.081 181 F CA -1.191 56.770 58.000 -0.066 0.000 0.954 181 F CB 1.058 39.954 39.000 -0.173 0.000 1.337 181 F HN 1.069 nan 8.300 nan 0.000 0.474 182 c N 1.874 120.347 118.600 -0.212 0.000 2.614 182 c HA 1.017 5.587 4.570 -0.000 0.000 0.320 182 c C -0.573 173.366 174.090 -0.251 0.000 1.200 182 c CA -0.014 55.979 56.329 -0.559 0.000 1.700 182 c CB 0.650 42.426 42.510 -1.224 0.000 2.275 182 c HN 1.502 nan 8.230 nan 0.000 0.492 183 A N 1.956 124.679 122.820 -0.161 0.000 2.486 183 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 183 A C -1.552 176.087 177.584 0.092 0.000 1.048 183 A CA -0.447 51.551 52.037 -0.065 0.000 0.696 183 A CB 0.708 19.648 19.000 -0.099 0.000 1.278 183 A HN 0.903 nan 8.150 nan 0.000 0.405 184 Y N 1.581 122.005 120.300 0.207 0.000 2.336 184 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 184 Y C 1.637 177.671 175.900 0.223 0.000 1.211 184 Y CA -0.076 58.127 58.100 0.173 0.000 1.346 184 Y CB 1.023 39.543 38.460 0.100 0.000 1.271 184 Y HN 0.656 nan 8.280 nan 0.000 0.538 185 K N 1.811 122.444 120.400 0.388 0.000 2.366 185 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 185 K C 0.157 176.870 176.600 0.188 0.000 1.044 185 K CA 0.375 56.845 56.287 0.305 0.000 0.973 185 K CB -0.169 32.466 32.500 0.226 0.000 0.767 185 K HN 0.722 nan 8.250 nan 0.000 0.475 186 K N 1.309 121.492 120.400 -0.361 0.000 2.406 186 K HA -0.271 4.049 4.320 -0.000 0.000 0.443 186 K C 0.434 176.783 176.600 -0.419 0.000 2.139 186 K CA 1.324 57.290 56.287 -0.536 0.000 1.603 186 K CB -0.216 31.665 32.500 -1.031 0.000 0.989 186 K HN 0.361 nan 8.250 nan 0.000 0.477 187 R N -0.399 120.011 120.500 -0.150 0.000 3.080 187 R HA 0.825 5.165 4.340 -0.000 0.000 0.248 187 R C -0.257 176.188 176.300 0.242 0.000 1.324 187 R CA -0.809 55.367 56.100 0.126 0.000 1.036 187 R CB 1.640 31.978 30.300 0.064 0.000 1.360 187 R HN 0.925 nan 8.270 nan 0.000 0.479 188 G N 0.103 109.025 108.800 0.203 0.000 2.316 188 G HA2 0.305 4.265 3.960 -0.000 0.000 0.468 188 G HA3 0.305 4.265 3.960 -0.000 0.000 0.468 188 G C -2.063 172.932 174.900 0.159 0.000 1.523 188 G CA -0.238 44.967 45.100 0.174 0.000 0.972 188 G HN 0.729 nan 8.290 nan 0.000 0.667 189 D N -0.986 119.492 120.400 0.130 0.000 2.764 189 D HA 0.724 5.364 4.640 -0.000 0.000 0.293 189 D C 0.084 176.456 176.300 0.121 0.000 1.287 189 D CA 0.623 54.702 54.000 0.131 0.000 0.768 189 D CB 1.406 42.263 40.800 0.095 0.000 1.288 189 D HN 1.274 nan 8.370 nan 0.000 0.426 190 A N 0.015 122.910 122.820 0.124 0.000 2.286 190 A HA 0.718 5.038 4.320 -0.000 0.000 0.286 190 A C -0.073 177.557 177.584 0.077 0.000 1.097 190 A CA -0.258 51.842 52.037 0.104 0.000 0.821 190 A CB 0.842 19.896 19.000 0.090 0.000 1.076 190 A HN 0.607 nan 8.150 nan 0.000 0.490 191 c N -0.443 118.204 118.600 0.080 0.000 3.321 191 c HA 0.576 5.146 4.570 -0.000 0.000 0.363 191 c C 0.146 174.289 174.090 0.088 0.000 1.705 191 c CA -0.500 55.875 56.329 0.077 0.000 1.298 191 c CB 1.170 43.723 42.510 0.071 0.000 2.086 191 c HN 1.024 nan 8.230 nan 0.000 0.438 192 E N 0.136 120.387 120.200 0.085 0.000 2.558 192 E HA 0.328 4.678 4.350 -0.000 0.000 0.255 192 E C 0.979 177.640 176.600 0.101 0.000 0.968 192 E CA 1.466 57.921 56.400 0.092 0.000 0.939 192 E CB -0.065 29.680 29.700 0.075 0.000 0.921 192 E HN 1.293 nan 8.360 nan 0.000 0.477 193 G N 4.507 113.375 108.800 0.113 0.000 2.213 193 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 193 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 193 G C 0.589 175.578 174.900 0.147 0.000 0.992 193 G CA 0.242 45.416 45.100 0.123 0.000 0.632 193 G HN 0.670 nan 8.290 nan 0.000 0.511 194 D N 1.133 121.615 120.400 0.136 0.000 2.348 194 D HA 0.391 5.031 4.640 -0.000 0.000 0.211 194 D C 1.808 178.188 176.300 0.133 0.000 0.998 194 D CA 0.861 54.944 54.000 0.138 0.000 0.873 194 D CB 0.036 40.906 40.800 0.117 0.000 0.925 194 D HN 0.857 nan 8.370 nan 0.000 0.524 195 A N -0.039 122.858 122.820 0.128 0.000 2.555 195 A HA 0.363 4.683 4.320 -0.000 0.000 0.233 195 A C 1.666 179.298 177.584 0.079 0.000 1.060 195 A CA 1.018 53.125 52.037 0.116 0.000 0.759 195 A CB -0.007 19.079 19.000 0.143 0.000 0.995 195 A HN 0.372 nan 8.150 nan 0.000 0.506 196 G N 1.011 109.857 108.800 0.078 0.000 2.284 196 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.247 196 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.247 196 G C 1.097 176.092 174.900 0.158 0.000 1.012 196 G CA 0.607 45.762 45.100 0.093 0.000 0.618 196 G HN 2.115 nan 8.290 nan 0.000 0.521 197 G N 1.375 110.280 108.800 0.176 0.000 2.636 197 G HA2 0.546 4.506 3.960 -0.000 0.000 0.246 197 G HA3 0.546 4.506 3.960 -0.000 0.000 0.246 197 G C -1.852 173.194 174.900 0.243 0.000 1.216 197 G CA -0.004 45.218 45.100 0.204 0.000 0.854 197 G HN 0.432 nan 8.290 nan 0.000 0.572 198 P HA 0.297 nan 4.420 nan 0.000 0.286 198 P C -1.377 176.111 177.300 0.314 0.000 1.261 198 P CA -0.608 62.661 63.100 0.281 0.000 0.821 198 P CB 1.541 33.383 31.700 0.236 0.000 1.013 199 F N 4.664 124.734 119.950 0.198 0.000 2.332 199 F HA 0.372 4.899 4.527 -0.000 0.000 0.368 199 F C -0.461 175.422 175.800 0.140 0.000 1.110 199 F CA -0.652 57.425 58.000 0.128 0.000 1.087 199 F CB 0.555 39.557 39.000 0.003 0.000 1.235 199 F HN 0.156 nan 8.300 nan 0.000 0.470 200 V N 4.286 124.163 119.914 -0.062 0.000 2.881 200 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 200 V C -0.604 175.520 176.094 0.050 0.000 1.070 200 V CA -0.928 61.425 62.300 0.089 0.000 0.976 200 V CB 2.047 33.988 31.823 0.196 0.000 1.038 200 V HN 0.805 nan 8.190 nan 0.000 0.446 201 M N 2.417 122.116 119.600 0.165 0.000 2.446 201 M HA 0.496 4.976 4.480 -0.000 0.000 0.294 201 M C -0.905 175.329 176.300 -0.110 0.000 1.158 201 M CA -0.512 54.808 55.300 0.033 0.000 0.899 201 M CB 2.665 35.272 32.600 0.012 0.000 1.687 201 M HN 0.803 nan 8.290 nan 0.000 0.455 202 K N 1.500 121.583 120.400 -0.528 0.000 2.262 202 K HA 0.351 4.671 4.320 -0.000 0.000 0.282 202 K C 0.309 176.655 176.600 -0.424 0.000 1.066 202 K CA -0.105 55.631 56.287 -0.917 0.000 0.901 202 K CB 1.384 32.944 32.500 -1.567 0.000 1.089 202 K HN 0.747 nan 8.250 nan 0.000 0.476 203 S N 3.851 119.423 115.700 -0.214 0.000 2.118 203 S HA -0.181 4.289 4.470 -0.000 0.000 0.160 203 S C 0.758 175.263 174.600 -0.158 0.000 1.407 203 S CA 1.234 59.364 58.200 -0.117 0.000 2.425 203 S CB -0.416 62.818 63.200 0.057 0.000 0.270 203 S HN 1.038 nan 8.310 nan 0.000 0.349 204 N N 0.922 119.612 118.700 -0.017 0.000 2.139 204 N HA -0.341 4.399 4.740 -0.000 0.000 0.233 204 N C -0.477 175.020 175.510 -0.021 0.000 1.321 204 N CA 0.939 53.989 53.050 0.000 0.000 0.801 204 N CB -1.541 36.973 38.487 0.044 0.000 1.254 204 N HN 0.586 nan 8.380 nan 0.000 0.625 205 N N -0.876 117.784 118.700 -0.066 0.000 2.696 205 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 205 N C -0.795 174.629 175.510 -0.143 0.000 1.090 205 N CA 1.299 54.275 53.050 -0.123 0.000 0.716 205 N CB -0.866 37.570 38.487 -0.085 0.000 1.020 205 N HN 0.659 nan 8.380 nan 0.000 0.548 206 R N -1.075 119.348 120.500 -0.129 0.000 2.732 206 R HA 0.388 4.728 4.340 -0.000 0.000 0.278 206 R C -0.346 175.793 176.300 -0.268 0.000 0.976 206 R CA -0.646 55.359 56.100 -0.159 0.000 0.963 206 R CB 0.864 31.045 30.300 -0.199 0.000 1.150 206 R HN 0.053 nan 8.270 nan 0.000 0.478 207 W N 1.788 122.962 121.300 -0.211 0.000 2.287 207 W HA 0.256 4.916 4.660 -0.000 0.000 0.313 207 W C -0.418 175.805 176.519 -0.493 0.000 1.267 207 W CA 0.146 57.337 57.345 -0.257 0.000 1.201 207 W CB 0.414 29.700 29.460 -0.291 0.000 1.196 207 W HN 0.389 nan 8.180 nan 0.000 0.536 208 Y N 1.250 121.529 120.300 -0.034 0.000 2.446 208 Y HA 0.217 4.767 4.550 -0.000 0.000 0.345 208 Y C 0.132 176.009 175.900 -0.038 0.000 0.984 208 Y CA -1.350 56.709 58.100 -0.067 0.000 1.058 208 Y CB 1.876 40.311 38.460 -0.043 0.000 1.220 208 Y HN 0.315 nan 8.280 nan 0.000 0.455 209 Q N 3.350 123.215 119.800 0.109 0.000 2.377 209 Q HA 0.223 4.563 4.340 -0.000 0.000 0.249 209 Q C -0.134 176.009 176.000 0.238 0.000 1.005 209 Q CA -0.437 55.445 55.803 0.132 0.000 0.912 209 Q CB 0.642 29.422 28.738 0.072 0.000 1.223 209 Q HN 0.750 nan 8.270 nan 0.000 0.459 210 M N 2.032 121.816 119.600 0.306 0.000 2.501 210 M HA 0.306 4.786 4.480 -0.000 0.000 0.261 210 M C 0.699 177.227 176.300 0.380 0.000 1.129 210 M CA 0.541 56.005 55.300 0.273 0.000 1.126 210 M CB 0.184 32.894 32.600 0.184 0.000 1.359 210 M HN 0.596 nan 8.290 nan 0.000 0.471 211 G N 0.224 109.317 108.800 0.489 0.000 2.708 211 G HA2 0.723 4.683 3.960 -0.000 0.000 0.289 211 G HA3 0.723 4.683 3.960 -0.000 0.000 0.289 211 G C -1.549 173.578 174.900 0.380 0.000 1.416 211 G CA -0.632 44.721 45.100 0.423 0.000 0.829 211 G HN 0.121 nan 8.290 nan 0.000 0.480 212 I N 0.667 121.417 120.570 0.300 0.000 2.466 212 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 212 I C 0.025 176.262 176.117 0.199 0.000 1.026 212 I CA -1.043 60.415 61.300 0.265 0.000 1.078 212 I CB 2.282 40.400 38.000 0.195 0.000 1.249 212 I HN 0.140 nan 8.210 nan 0.000 0.429 213 V N 5.241 125.269 119.914 0.191 0.000 2.509 213 V HA -0.061 4.059 4.120 -0.000 0.000 0.297 213 V C 0.892 176.961 176.094 -0.041 0.000 1.014 213 V CA 0.868 63.115 62.300 -0.088 0.000 1.127 213 V CB 0.768 32.618 31.823 0.045 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 5.334 120.935 115.700 -0.164 0.000 3.142 214 S HA 0.355 4.825 4.470 -0.000 0.000 0.223 214 S C 0.001 174.744 174.600 0.238 0.000 0.939 214 S CA 0.049 58.333 58.200 0.139 0.000 0.826 214 S CB 0.514 63.818 63.200 0.174 0.000 0.823 214 S HN 0.874 nan 8.310 nan 0.000 0.612 215 W N -0.107 121.156 121.300 -0.061 0.000 2.961 215 W HA 0.657 5.317 4.660 -0.000 0.000 0.368 215 W C -0.392 176.145 176.519 0.030 0.000 1.213 215 W CA -0.482 56.833 57.345 -0.050 0.000 1.173 215 W CB 0.327 29.721 29.460 -0.110 0.000 1.487 215 W HN 0.541 nan 8.180 nan 0.000 0.585 216 G N 0.051 109.070 108.800 0.365 0.000 2.561 216 G HA2 0.526 4.486 3.960 -0.000 0.000 0.310 216 G HA3 0.526 4.486 3.960 -0.000 0.000 0.310 216 G C -1.933 173.192 174.900 0.374 0.000 1.292 216 G CA -0.789 44.449 45.100 0.229 0.000 0.811 216 G HN 0.521 nan 8.290 nan 0.000 0.482 220 c N 1.477 120.106 118.600 0.049 0.000 2.865 220 c HA 0.744 5.314 4.570 -0.000 0.000 0.545 220 c C 0.770 174.881 174.090 0.035 0.000 1.154 220 c CA -0.518 55.839 56.329 0.046 0.000 1.375 220 c CB -2.445 40.096 42.510 0.052 0.000 1.627 220 c HN 0.577 nan 8.230 nan 0.000 0.623 221 R N 0.025 120.514 120.500 -0.018 0.000 3.329 221 R HA 0.108 4.448 4.340 -0.000 0.000 0.251 221 R C -2.067 174.189 176.300 -0.073 0.000 1.023 221 R CA -0.744 55.339 56.100 -0.029 0.000 1.009 221 R CB 0.627 30.916 30.300 -0.018 0.000 1.250 221 R HN 0.211 nan 8.270 nan 0.000 0.518 222 D N 0.608 120.977 120.400 -0.051 0.000 2.458 222 D HA 0.285 4.925 4.640 -0.000 0.000 0.243 222 D C 1.350 177.589 176.300 -0.102 0.000 1.146 222 D CA 2.186 56.148 54.000 -0.063 0.000 0.877 222 D CB 0.845 41.632 40.800 -0.021 0.000 1.176 222 D HN 0.742 nan 8.370 nan 0.000 0.461 223 G N 1.501 110.197 108.800 -0.173 0.000 2.179 223 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 223 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 223 G C 0.271 174.966 174.900 -0.341 0.000 0.977 223 G CA 0.167 45.164 45.100 -0.172 0.000 0.641 223 G HN 0.410 nan 8.290 nan 0.000 0.533 224 K N -0.519 119.587 120.400 -0.491 0.000 2.221 224 K HA 0.800 5.120 4.320 -0.000 0.000 0.243 224 K C -0.793 175.338 176.600 -0.783 0.000 0.968 224 K CA -0.697 55.354 56.287 -0.392 0.000 0.846 224 K CB 1.591 34.025 32.500 -0.109 0.000 1.141 224 K HN 0.240 nan 8.250 nan 0.000 0.434 225 Y N -1.538 118.780 120.300 0.030 0.000 2.562 225 Y HA 0.441 4.991 4.550 -0.000 0.000 0.345 225 Y C 0.710 176.502 175.900 -0.181 0.000 1.045 225 Y CA -1.229 56.810 58.100 -0.102 0.000 1.028 225 Y CB 1.975 40.289 38.460 -0.243 0.000 1.297 225 Y HN 0.695 nan 8.280 nan 0.000 0.463 226 G N 0.928 109.706 108.800 -0.036 0.000 2.444 226 G HA2 0.485 4.445 3.960 -0.000 0.000 0.268 226 G HA3 0.485 4.445 3.960 -0.000 0.000 0.268 226 G C -1.510 173.085 174.900 -0.508 0.000 1.203 226 G CA -0.172 44.819 45.100 -0.182 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.543 227 F N 0.103 119.561 119.950 -0.821 0.000 2.469 227 F HA 0.557 5.084 4.527 -0.000 0.000 0.332 227 F C -0.497 174.742 175.800 -0.935 0.000 1.103 227 F CA -0.493 56.990 58.000 -0.861 0.000 0.979 227 F CB 2.085 40.233 39.000 -1.420 0.000 1.137 227 F HN 0.306 nan 8.300 nan 0.000 0.463 228 Y N -0.004 119.914 120.300 -0.636 0.000 2.462 228 Y HA 0.429 4.979 4.550 -0.000 0.000 0.346 228 Y C 0.226 175.834 175.900 -0.485 0.000 0.976 228 Y CA -1.410 56.291 58.100 -0.663 0.000 1.044 228 Y CB 1.650 39.364 38.460 -1.244 0.000 1.230 228 Y HN 0.418 nan 8.280 nan 0.000 0.455 229 T N 2.518 117.055 114.554 -0.028 0.000 2.901 229 T HA -0.026 4.324 4.350 -0.000 0.000 0.301 229 T C -0.232 174.596 174.700 0.213 0.000 1.012 229 T CA -0.088 62.080 62.100 0.113 0.000 1.135 229 T CB -0.081 68.875 68.868 0.147 0.000 0.936 229 T HN 0.458 nan 8.240 nan 0.000 0.539 230 H N 4.245 123.447 119.070 0.220 0.000 3.109 230 H HA 0.193 4.749 4.556 -0.000 0.000 0.266 230 H C 1.022 176.503 175.328 0.256 0.000 1.334 230 H CA -0.570 55.685 56.048 0.345 0.000 1.456 230 H CB -0.114 29.826 29.762 0.297 0.000 1.587 230 H HN 0.381 nan 8.280 nan 0.000 0.500 231 V N 5.773 125.947 119.914 0.433 0.000 2.287 231 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 231 V C 2.230 178.538 176.094 0.357 0.000 1.053 231 V CA 1.972 64.484 62.300 0.354 0.000 1.027 231 V CB -0.908 31.100 31.823 0.308 0.000 0.646 231 V HN 0.599 nan 8.190 nan 0.000 0.447 232 F N 1.376 121.532 119.950 0.343 0.000 2.161 232 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 232 F C 2.527 178.436 175.800 0.181 0.000 1.089 232 F CA 1.622 59.769 58.000 0.245 0.000 1.282 232 F CB -0.340 38.793 39.000 0.222 0.000 1.010 232 F HN -0.020 nan 8.300 nan 0.000 0.485 233 R N 0.061 120.566 120.500 0.008 0.000 2.241 233 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 233 R C 1.323 177.533 176.300 -0.150 0.000 1.101 233 R CA 1.057 57.010 56.100 -0.246 0.000 0.995 233 R CB -0.352 29.755 30.300 -0.321 0.000 0.870 233 R HN 0.380 nan 8.270 nan 0.000 0.463 234 L N -0.361 120.851 121.223 -0.017 0.000 2.857 234 L HA 0.162 4.502 4.340 -0.000 0.000 0.249 234 L C 1.849 178.807 176.870 0.146 0.000 1.172 234 L CA -0.115 54.795 54.840 0.116 0.000 0.980 234 L CB 0.193 42.372 42.059 0.199 0.000 1.299 234 L HN -0.042 nan 8.230 nan 0.000 0.535 235 K N 1.015 121.386 120.400 -0.050 0.000 2.152 235 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 235 K C 1.930 178.509 176.600 -0.036 0.000 1.048 235 K CA 1.367 57.628 56.287 -0.045 0.000 0.933 235 K CB 0.265 32.673 32.500 -0.153 0.000 0.721 235 K HN 0.037 nan 8.250 nan 0.000 0.447 236 K N -0.300 120.073 120.400 -0.045 0.000 2.097 236 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 236 K C 1.534 178.150 176.600 0.025 0.000 1.049 236 K CA 1.576 57.852 56.287 -0.019 0.000 0.933 236 K CB -0.315 32.179 32.500 -0.010 0.000 0.717 236 K HN 0.319 nan 8.250 nan 0.000 0.442 237 W N 0.998 122.276 121.300 -0.037 0.000 2.355 237 W HA -0.124 4.536 4.660 -0.000 0.000 0.309 237 W C 1.338 177.808 176.519 -0.082 0.000 1.206 237 W CA 1.458 58.776 57.345 -0.046 0.000 1.284 237 W CB -0.282 29.190 29.460 0.019 0.000 1.145 237 W HN -0.023 nan 8.180 nan 0.000 0.502 238 I N 0.567 121.013 120.570 -0.207 0.000 2.163 238 I HA -0.402 3.768 4.170 -0.000 0.000 0.243 238 I C 2.721 178.521 176.117 -0.528 0.000 1.085 238 I CA 2.086 63.087 61.300 -0.498 0.000 1.347 238 I CB -0.882 37.020 38.000 -0.164 0.000 1.044 238 I HN 0.182 nan 8.210 nan 0.000 0.408 239 Q N 1.392 121.003 119.800 -0.314 0.000 2.084 239 Q HA -0.282 4.058 4.340 -0.000 0.000 0.202 239 Q C 2.307 178.120 176.000 -0.311 0.000 0.978 239 Q CA 1.862 57.504 55.803 -0.268 0.000 0.844 239 Q CB -0.044 28.604 28.738 -0.150 0.000 0.898 239 Q HN 0.383 nan 8.270 nan 0.000 0.426 240 K N -0.211 119.999 120.400 -0.317 0.000 2.002 240 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 240 K C 1.983 178.360 176.600 -0.372 0.000 1.048 240 K CA 1.671 57.785 56.287 -0.289 0.000 0.930 240 K CB -0.159 32.207 32.500 -0.222 0.000 0.714 240 K HN 0.147 nan 8.250 nan 0.000 0.438 241 V N 1.939 121.498 119.914 -0.591 0.000 2.287 241 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 241 V C 2.392 178.212 176.094 -0.456 0.000 1.053 241 V CA 1.966 63.937 62.300 -0.549 0.000 1.027 241 V CB -0.367 30.852 31.823 -1.007 0.000 0.646 241 V HN 0.351 nan 8.190 nan 0.000 0.447 242 I N -0.113 120.062 120.570 -0.658 0.000 2.394 242 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 242 I C 2.229 178.222 176.117 -0.207 0.000 1.136 242 I CA 1.354 62.306 61.300 -0.580 0.000 1.425 242 I CB -0.470 37.070 38.000 -0.766 0.000 1.079 242 I HN 0.339 nan 8.210 nan 0.000 0.425 243 D N 0.754 121.015 120.400 -0.231 0.000 2.144 243 D HA -0.201 4.439 4.640 -0.000 0.000 0.200 243 D C 1.947 178.139 176.300 -0.180 0.000 0.978 243 D CA 1.272 55.176 54.000 -0.160 0.000 0.833 243 D CB -0.128 40.576 40.800 -0.160 0.000 0.961 243 D HN 0.588 nan 8.370 nan 0.000 0.470 244 Q N -1.319 118.295 119.800 -0.311 0.000 2.220 244 Q HA 0.160 4.500 4.340 -0.000 0.000 0.205 244 Q C 0.276 175.825 176.000 -0.752 0.000 0.865 244 Q CA 0.237 55.723 55.803 -0.529 0.000 0.960 244 Q CB 0.261 28.571 28.738 -0.713 0.000 1.097 244 Q HN 0.127 nan 8.270 nan 0.000 0.493 245 F N -1.364 118.588 119.950 0.003 0.000 2.964 245 F HA 0.388 4.915 4.527 -0.000 0.000 0.371 245 F C 1.889 177.829 175.800 0.233 0.000 1.026 245 F CA -0.123 57.941 58.000 0.106 0.000 1.106 245 F CB 0.318 39.341 39.000 0.037 0.000 1.135 245 F HN 0.170 nan 8.300 nan 0.000 0.557 246 G N 0.141 109.203 108.800 0.437 0.000 2.422 246 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.218 246 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.218 246 G C 0.812 175.852 174.900 0.234 0.000 1.146 246 G CA 0.466 45.863 45.100 0.495 0.000 0.769 246 G HN 0.344 nan 8.290 nan 0.000 0.547 247 E N 0.000 120.288 120.200 0.147 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.451 56.400 0.085 0.000 0.976 247 E CB 0.000 29.731 29.700 0.052 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440