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 3dej_1_B DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TDXXXXXXXX DATA SEQUENCE XHKIPVDADF LYAYSTAPGY YSWRNSKDGS WFIQSLCAML KQYADKLEFM DATA SEQUENCE HILTRVNRKV ATEFESFSFD ATFHAKKQIP CIVSMLTKEL YFYH 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.283 176.300 -0.028 0.000 2.045 34 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 34 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 35 N N 0.145 118.830 118.700 -0.024 0.000 2.205 35 N HA 0.147 4.888 4.740 0.001 0.000 0.201 35 N C -0.571 174.901 175.510 -0.063 0.000 1.128 35 N CA -0.089 52.935 53.050 -0.042 0.000 0.867 35 N CB 0.847 39.328 38.487 -0.010 0.000 0.996 35 N HN 0.292 nan 8.380 nan 0.000 0.503 36 S N -0.873 114.804 115.700 -0.038 0.000 2.548 36 S HA 0.412 4.883 4.470 0.001 0.000 0.286 36 S C -0.843 173.754 174.600 -0.005 0.000 1.098 36 S CA -0.878 57.321 58.200 -0.002 0.000 0.930 36 S CB 0.949 64.275 63.200 0.209 0.000 1.070 36 S HN 0.007 nan 8.310 nan 0.000 0.480 37 Y N 1.760 122.111 120.300 0.086 0.000 2.597 37 Y HA 0.213 4.763 4.550 0.001 0.000 0.336 37 Y C 1.253 177.228 175.900 0.125 0.000 1.216 37 Y CA 0.140 58.291 58.100 0.086 0.000 1.463 37 Y CB 0.592 39.080 38.460 0.047 0.000 1.303 37 Y HN 0.668 nan 8.280 nan 0.000 0.576 38 K N 3.746 124.342 120.400 0.326 0.000 2.351 38 K HA 0.012 4.333 4.320 0.001 0.000 0.287 38 K C 0.020 176.810 176.600 0.316 0.000 1.068 38 K CA 0.018 56.464 56.287 0.265 0.000 0.998 38 K CB 0.120 32.746 32.500 0.211 0.000 0.968 38 K HN 0.696 nan 8.250 nan 0.000 0.464 39 M N 2.851 122.603 119.600 0.254 0.000 2.356 39 M HA 0.012 4.493 4.480 0.001 0.000 0.262 39 M C 0.012 176.374 176.300 0.103 0.000 1.097 39 M CA 0.256 55.679 55.300 0.204 0.000 0.991 39 M CB -0.045 32.663 32.600 0.180 0.000 1.450 39 M HN 0.486 nan 8.290 nan 0.000 0.495 40 D N -0.923 119.463 120.400 -0.024 0.000 2.460 40 D HA 0.032 4.673 4.640 0.001 0.000 0.229 40 D C -0.114 176.080 176.300 -0.177 0.000 1.170 40 D CA -0.312 53.543 54.000 -0.241 0.000 0.827 40 D CB -0.667 39.735 40.800 -0.663 0.000 0.973 40 D HN 0.072 nan 8.370 nan 0.000 0.496 41 Y N 0.670 120.922 120.300 -0.080 0.000 2.426 41 Y HA 0.156 4.707 4.550 0.001 0.000 0.344 41 Y C -0.766 175.089 175.900 -0.075 0.000 1.256 41 Y CA -1.629 56.437 58.100 -0.057 0.000 1.451 41 Y CB 0.085 38.527 38.460 -0.029 0.000 1.342 41 Y HN -0.107 nan 8.280 nan 0.000 0.600 42 P HA -0.208 nan 4.420 nan 0.000 0.216 42 P C -0.781 176.520 177.300 0.002 0.000 1.167 42 P CA 1.831 64.945 63.100 0.023 0.000 0.914 42 P CB 0.206 31.926 31.700 0.033 0.000 0.793 43 E N -1.946 118.264 120.200 0.017 0.000 2.207 43 E HA 0.250 4.601 4.350 0.001 0.000 0.270 43 E C 0.973 177.527 176.600 -0.075 0.000 0.927 43 E CA -0.722 55.655 56.400 -0.038 0.000 0.799 43 E CB 0.850 30.533 29.700 -0.028 0.000 1.172 43 E HN -0.130 nan 8.360 nan 0.000 0.404 44 M N 0.952 120.427 119.600 -0.208 0.000 2.175 44 M HA 0.058 4.538 4.480 0.001 0.000 0.264 44 M C 0.892 177.014 176.300 -0.297 0.000 1.063 44 M CA 1.422 56.486 55.300 -0.394 0.000 1.119 44 M CB -0.985 31.074 32.600 -0.901 0.000 1.377 44 M HN 0.847 nan 8.290 nan 0.000 0.415 45 G N -0.465 108.244 108.800 -0.152 0.000 2.353 45 G HA2 0.096 4.056 3.960 0.001 0.000 0.424 45 G HA3 0.096 4.056 3.960 0.001 0.000 0.424 45 G C -1.125 173.945 174.900 0.283 0.000 1.320 45 G CA -1.075 44.106 45.100 0.134 0.000 0.995 45 G HN 0.224 nan 8.290 nan 0.000 0.580 46 L N -0.809 120.596 121.223 0.303 0.000 2.464 46 L HA 0.529 4.870 4.340 0.001 0.000 0.264 46 L C 0.789 177.690 176.870 0.053 0.000 1.199 46 L CA -0.386 54.593 54.840 0.233 0.000 0.818 46 L CB 1.252 43.509 42.059 0.331 0.000 1.102 46 L HN 0.798 nan 8.230 nan 0.000 0.473 47 C N 3.940 123.177 119.300 -0.104 0.000 2.789 47 C HA 0.506 4.967 4.460 0.001 0.000 0.324 47 C C -0.362 174.432 174.990 -0.327 0.000 1.042 47 C CA -0.660 58.090 59.018 -0.445 0.000 1.396 47 C CB -0.719 26.668 27.740 -0.587 0.000 1.870 47 C HN 0.601 nan 8.230 nan 0.000 0.470 48 I N 7.030 127.403 120.570 -0.328 0.000 2.337 48 I HA 0.345 4.516 4.170 0.001 0.000 0.291 48 I C 0.234 176.222 176.117 -0.214 0.000 1.046 48 I CA 0.133 61.334 61.300 -0.166 0.000 1.324 48 I CB 0.700 38.684 38.000 -0.027 0.000 1.409 48 I HN 0.445 nan 8.210 nan 0.000 0.494 49 I N 8.025 128.507 120.570 -0.147 0.000 2.297 49 I HA 0.287 4.458 4.170 0.001 0.000 0.291 49 I C 0.155 176.246 176.117 -0.044 0.000 1.033 49 I CA -0.351 60.883 61.300 -0.110 0.000 1.253 49 I CB 0.333 38.281 38.000 -0.086 0.000 1.396 49 I HN 0.375 nan 8.210 nan 0.000 0.476 50 I N 6.467 127.026 120.570 -0.018 0.000 2.291 50 I HA 0.214 4.385 4.170 0.001 0.000 0.290 50 I C 0.564 176.693 176.117 0.021 0.000 1.050 50 I CA -0.067 61.243 61.300 0.017 0.000 1.245 50 I CB 0.474 38.505 38.000 0.052 0.000 1.405 50 I HN 0.575 nan 8.210 nan 0.000 0.478 51 N N 6.203 124.908 118.700 0.008 0.000 2.501 51 N HA 0.241 4.981 4.740 0.001 0.000 0.245 51 N C -0.988 174.510 175.510 -0.020 0.000 0.974 51 N CA -0.601 52.451 53.050 0.003 0.000 0.941 51 N CB 0.621 39.106 38.487 -0.004 0.000 1.122 51 N HN 0.490 nan 8.380 nan 0.000 0.507 52 N N 3.135 121.831 118.700 -0.007 0.000 2.457 52 N HA 0.104 4.844 4.740 0.001 0.000 0.250 52 N C 0.381 175.787 175.510 -0.173 0.000 0.982 52 N CA -0.214 52.770 53.050 -0.110 0.000 0.941 52 N CB 1.977 40.468 38.487 0.006 0.000 1.120 52 N HN 0.635 nan 8.380 nan 0.000 0.505 53 K N 1.577 121.804 120.400 -0.289 0.000 2.240 53 K HA 0.230 4.551 4.320 0.001 0.000 0.202 53 K C -0.388 176.034 176.600 -0.297 0.000 1.053 53 K CA 0.472 56.649 56.287 -0.183 0.000 0.973 53 K CB 0.444 32.888 32.500 -0.094 0.000 0.924 53 K HN 0.357 nan 8.250 nan 0.000 0.477 54 N N 0.579 118.977 118.700 -0.504 0.000 2.354 54 N HA 0.240 4.980 4.740 0.001 0.000 0.287 54 N C -1.452 173.735 175.510 -0.538 0.000 1.016 54 N CA -0.328 52.514 53.050 -0.347 0.000 0.871 54 N CB 1.415 39.822 38.487 -0.134 0.000 1.299 54 N HN -0.067 nan 8.380 nan 0.000 0.482 55 F N 0.188 120.209 119.950 0.118 0.000 2.522 55 F HA 0.344 4.872 4.527 0.001 0.000 0.324 55 F C 1.333 177.249 175.800 0.194 0.000 1.077 55 F CA -0.827 57.266 58.000 0.155 0.000 0.944 55 F CB 0.916 39.978 39.000 0.103 0.000 1.175 55 F HN 0.232 nan 8.300 nan 0.000 0.468 56 H N 2.622 121.801 119.070 0.182 0.000 3.016 56 H HA -0.002 4.555 4.556 0.001 0.000 0.345 56 H C 0.821 176.201 175.328 0.087 0.000 1.066 56 H CA -0.172 55.938 56.048 0.104 0.000 1.390 56 H CB 1.025 30.840 29.762 0.089 0.000 1.344 56 H HN 0.569 nan 8.280 nan 0.000 0.605 57 K N 1.478 121.970 120.400 0.152 0.000 2.152 57 K HA -0.140 4.181 4.320 0.001 0.000 0.206 57 K C 2.159 178.807 176.600 0.079 0.000 1.048 57 K CA 1.488 57.828 56.287 0.087 0.000 0.933 57 K CB -0.218 32.309 32.500 0.045 0.000 0.721 57 K HN 0.621 nan 8.250 nan 0.000 0.447 58 S N 0.500 116.266 115.700 0.110 0.000 2.469 58 S HA -0.122 4.349 4.470 0.001 0.000 0.238 58 S C 2.003 176.629 174.600 0.045 0.000 0.998 58 S CA 1.676 59.923 58.200 0.078 0.000 0.957 58 S CB -0.643 62.618 63.200 0.101 0.000 0.764 58 S HN 0.446 nan 8.310 nan 0.000 0.514 59 T N -2.462 112.119 114.554 0.045 0.000 3.009 59 T HA 0.407 4.758 4.350 0.001 0.000 0.258 59 T C 1.733 176.368 174.700 -0.108 0.000 1.063 59 T CA 0.638 62.712 62.100 -0.044 0.000 1.139 59 T CB -0.895 67.931 68.868 -0.069 0.000 0.890 59 T HN 1.200 nan 8.240 nan 0.000 0.471 60 G N 2.269 111.034 108.800 -0.058 0.000 2.198 60 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 60 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 60 G C -0.043 174.761 174.900 -0.160 0.000 1.025 60 G CA 0.419 45.470 45.100 -0.081 0.000 0.769 60 G HN 0.641 nan 8.290 nan 0.000 0.507 61 M N 1.734 121.214 119.600 -0.200 0.000 2.238 61 M HA 0.396 4.877 4.480 0.001 0.000 0.350 61 M C 1.118 177.362 176.300 -0.094 0.000 1.138 61 M CA -0.286 54.792 55.300 -0.370 0.000 1.040 61 M CB 1.216 33.341 32.600 -0.791 0.000 1.639 61 M HN 0.371 nan 8.290 nan 0.000 0.451 62 T N 0.265 114.773 114.554 -0.077 0.000 2.791 62 T HA 0.141 4.491 4.350 0.001 0.000 0.323 62 T C 0.562 175.445 174.700 0.304 0.000 1.082 62 T CA -0.753 61.403 62.100 0.092 0.000 1.084 62 T CB 0.464 69.362 68.868 0.050 0.000 0.992 62 T HN 0.764 nan 8.240 nan 0.000 0.547 63 S N 1.007 116.853 115.700 0.244 0.000 2.565 63 S HA 0.294 4.765 4.470 0.001 0.000 0.276 63 S C 0.012 174.744 174.600 0.220 0.000 1.326 63 S CA -1.072 57.288 58.200 0.266 0.000 1.045 63 S CB 0.243 63.528 63.200 0.142 0.000 0.918 63 S HN 0.731 nan 8.310 nan 0.000 0.505 64 R N 2.643 123.262 120.500 0.198 0.000 2.419 64 R HA 0.223 4.564 4.340 0.001 0.000 0.305 64 R C 0.255 176.595 176.300 0.068 0.000 1.242 64 R CA -0.170 55.983 56.100 0.088 0.000 1.105 64 R CB 0.151 30.448 30.300 -0.005 0.000 1.116 64 R HN 0.839 nan 8.270 nan 0.000 0.523 65 S N 0.719 116.466 115.700 0.078 0.000 2.562 65 S HA 0.314 4.784 4.470 0.001 0.000 0.281 65 S C 1.301 175.945 174.600 0.073 0.000 1.333 65 S CA 0.178 58.421 58.200 0.072 0.000 1.052 65 S CB 1.406 64.652 63.200 0.078 0.000 0.884 65 S HN 0.855 nan 8.310 nan 0.000 0.506 66 G N 1.448 110.288 108.800 0.067 0.000 2.157 66 G HA2 -0.305 3.656 3.960 0.001 0.000 0.248 66 G HA3 -0.305 3.656 3.960 0.001 0.000 0.248 66 G C 0.728 175.667 174.900 0.066 0.000 0.979 66 G CA 0.559 45.704 45.100 0.075 0.000 0.650 66 G HN 1.068 nan 8.290 nan 0.000 0.529 67 T N -0.293 114.290 114.554 0.049 0.000 2.985 67 T HA 0.039 4.390 4.350 0.001 0.000 0.266 67 T C 1.984 176.705 174.700 0.035 0.000 1.076 67 T CA 1.802 63.927 62.100 0.041 0.000 1.135 67 T CB -0.233 68.650 68.868 0.025 0.000 0.890 67 T HN 0.335 nan 8.240 nan 0.000 0.480 68 D N 0.878 121.296 120.400 0.029 0.000 2.178 68 D HA -0.059 4.582 4.640 0.001 0.000 0.201 68 D C 2.172 178.491 176.300 0.031 0.000 0.980 68 D CA 0.696 54.710 54.000 0.024 0.000 0.842 68 D CB -0.230 40.581 40.800 0.019 0.000 0.948 68 D HN 0.320 nan 8.370 nan 0.000 0.472 69 V N 1.648 121.587 119.914 0.042 0.000 2.233 69 V HA -0.259 3.862 4.120 0.001 0.000 0.247 69 V C 2.021 178.145 176.094 0.048 0.000 1.050 69 V CA 1.863 64.191 62.300 0.048 0.000 1.010 69 V CB -0.517 31.344 31.823 0.063 0.000 0.637 69 V HN 0.029 nan 8.190 nan 0.000 0.444 70 D N 0.465 120.898 120.400 0.056 0.000 2.133 70 D HA -0.197 4.444 4.640 0.001 0.000 0.192 70 D C 2.168 178.494 176.300 0.043 0.000 1.001 70 D CA 1.940 55.973 54.000 0.055 0.000 0.844 70 D CB -0.463 40.375 40.800 0.063 0.000 0.944 70 D HN 0.453 nan 8.370 nan 0.000 0.447 71 A N 0.363 123.203 122.820 0.033 0.000 1.969 71 A HA 0.037 4.358 4.320 0.001 0.000 0.218 71 A C 2.229 179.828 177.584 0.025 0.000 1.169 71 A CA 2.057 54.107 52.037 0.022 0.000 0.635 71 A CB -0.524 18.483 19.000 0.012 0.000 0.810 71 A HN 0.248 nan 8.150 nan 0.000 0.445 72 A N -0.006 122.830 122.820 0.027 0.000 1.898 72 A HA -0.120 4.201 4.320 0.001 0.000 0.214 72 A C 2.015 179.616 177.584 0.028 0.000 1.183 72 A CA 1.649 53.701 52.037 0.025 0.000 0.622 72 A CB -0.572 18.441 19.000 0.023 0.000 0.824 72 A HN 0.498 nan 8.150 nan 0.000 0.444 73 N N 0.316 119.034 118.700 0.031 0.000 2.104 73 N HA -0.111 4.630 4.740 0.001 0.000 0.190 73 N C 1.617 177.149 175.510 0.037 0.000 1.024 73 N CA 1.522 54.587 53.050 0.026 0.000 0.853 73 N CB -0.466 38.036 38.487 0.026 0.000 1.008 73 N HN 0.477 nan 8.380 nan 0.000 0.424 74 L N 0.435 121.696 121.223 0.063 0.000 1.989 74 L HA -0.132 4.208 4.340 0.001 0.000 0.211 74 L C 2.663 179.634 176.870 0.168 0.000 1.071 74 L CA 1.269 56.190 54.840 0.136 0.000 0.749 74 L CB -0.425 41.693 42.059 0.098 0.000 0.890 74 L HN 0.187 nan 8.230 nan 0.000 0.431 75 R N -0.081 120.470 120.500 0.085 0.000 2.103 75 R HA -0.254 4.087 4.340 0.001 0.000 0.242 75 R C 2.275 178.620 176.300 0.074 0.000 1.142 75 R CA 1.963 58.105 56.100 0.071 0.000 0.960 75 R CB -0.077 30.243 30.300 0.035 0.000 0.858 75 R HN 0.210 nan 8.270 nan 0.000 0.439 76 E N -0.393 119.834 120.200 0.044 0.000 2.046 76 E HA -0.094 4.257 4.350 0.001 0.000 0.190 76 E C 1.738 178.335 176.600 -0.006 0.000 0.982 76 E CA 2.086 58.497 56.400 0.019 0.000 0.800 76 E CB -0.313 29.390 29.700 0.005 0.000 0.756 76 E HN 0.291 nan 8.360 nan 0.000 0.449 77 T N 0.124 114.655 114.554 -0.038 0.000 2.635 77 T HA -0.180 4.171 4.350 0.001 0.000 0.267 77 T C 1.584 176.141 174.700 -0.239 0.000 1.040 77 T CA 1.735 63.732 62.100 -0.170 0.000 1.156 77 T CB -0.538 68.176 68.868 -0.257 0.000 0.863 77 T HN 0.137 nan 8.240 nan 0.000 0.430 78 F N 0.833 120.733 119.950 -0.084 0.000 2.293 78 F HA 0.182 4.710 4.527 0.001 0.000 0.297 78 F C 2.545 178.366 175.800 0.035 0.000 1.089 78 F CA 0.402 58.363 58.000 -0.065 0.000 1.377 78 F CB -0.272 38.630 39.000 -0.163 0.000 1.051 78 F HN -0.044 nan 8.300 nan 0.000 0.511 79 R N 0.667 121.257 120.500 0.149 0.000 2.096 79 R HA -0.201 4.140 4.340 0.001 0.000 0.240 79 R C 1.972 178.293 176.300 0.035 0.000 1.139 79 R CA 1.957 58.108 56.100 0.084 0.000 0.952 79 R CB -0.301 30.027 30.300 0.048 0.000 0.854 79 R HN 0.184 nan 8.270 nan 0.000 0.436 80 N N 0.658 119.356 118.700 -0.002 0.000 2.166 80 N HA -0.138 4.603 4.740 0.001 0.000 0.186 80 N C 1.674 177.160 175.510 -0.039 0.000 1.019 80 N CA 1.079 54.113 53.050 -0.026 0.000 0.856 80 N CB -0.149 38.313 38.487 -0.040 0.000 0.993 80 N HN 0.305 nan 8.380 nan 0.000 0.426 81 L N 0.183 121.374 121.223 -0.055 0.000 2.551 81 L HA 0.011 4.351 4.340 0.001 0.000 0.228 81 L C 0.217 177.054 176.870 -0.055 0.000 1.153 81 L CA 0.293 55.100 54.840 -0.054 0.000 0.851 81 L CB -0.111 41.877 42.059 -0.119 0.000 0.959 81 L HN 0.014 nan 8.230 nan 0.000 0.451 82 K N -1.825 118.558 120.400 -0.028 0.000 3.365 82 K HA -0.180 4.141 4.320 0.001 0.000 0.291 82 K C -0.680 175.846 176.600 -0.124 0.000 1.295 82 K CA 0.532 56.768 56.287 -0.085 0.000 0.851 82 K CB -2.289 30.121 32.500 -0.150 0.000 1.406 82 K HN 0.160 nan 8.250 nan 0.000 0.506 83 Y N 1.112 121.433 120.300 0.035 0.000 2.304 83 Y HA 0.188 4.739 4.550 0.001 0.000 0.327 83 Y C 1.138 177.049 175.900 0.019 0.000 1.209 83 Y CA -0.318 57.808 58.100 0.044 0.000 1.299 83 Y CB 0.801 39.313 38.460 0.087 0.000 1.249 83 Y HN 0.024 nan 8.280 nan 0.000 0.519 84 E N 2.622 122.918 120.200 0.161 0.000 1.865 84 E HA 0.216 4.566 4.350 0.001 0.000 0.269 84 E C -1.147 175.501 176.600 0.080 0.000 1.177 84 E CA -0.321 56.134 56.400 0.092 0.000 0.932 84 E CB 0.218 29.956 29.700 0.064 0.000 1.066 84 E HN 0.384 nan 8.360 nan 0.000 0.405 85 V N 4.957 124.909 119.914 0.063 0.000 2.686 85 V HA 0.235 4.355 4.120 0.001 0.000 0.295 85 V C 0.441 176.538 176.094 0.005 0.000 1.055 85 V CA 0.059 62.368 62.300 0.016 0.000 1.050 85 V CB 1.094 32.932 31.823 0.025 0.000 0.984 85 V HN 0.605 nan 8.190 nan 0.000 0.482 86 R N 3.204 123.695 120.500 -0.016 0.000 2.500 86 R HA 0.388 4.729 4.340 0.001 0.000 0.299 86 R C -1.183 175.107 176.300 -0.017 0.000 1.038 86 R CA -0.657 55.441 56.100 -0.005 0.000 0.903 86 R CB 1.383 31.689 30.300 0.011 0.000 1.177 86 R HN 0.691 nan 8.270 nan 0.000 0.455 87 N N 2.077 120.771 118.700 -0.011 0.000 2.455 87 N HA 0.240 4.981 4.740 0.001 0.000 0.280 87 N C -0.888 174.619 175.510 -0.005 0.000 1.055 87 N CA -0.320 52.722 53.050 -0.013 0.000 0.961 87 N CB 0.935 39.417 38.487 -0.008 0.000 1.121 87 N HN 0.070 nan 8.380 nan 0.000 0.476 88 K N 1.872 122.269 120.400 -0.004 0.000 2.397 88 K HA 0.445 4.766 4.320 0.001 0.000 0.253 88 K C -1.027 175.571 176.600 -0.002 0.000 0.932 88 K CA -0.716 55.572 56.287 0.003 0.000 0.795 88 K CB 1.424 33.932 32.500 0.014 0.000 1.159 88 K HN 0.540 nan 8.250 nan 0.000 0.424 89 N N 1.873 120.569 118.700 -0.008 0.000 2.314 89 N HA 0.184 4.925 4.740 0.001 0.000 0.304 89 N C -1.127 174.364 175.510 -0.031 0.000 1.073 89 N CA -0.433 52.604 53.050 -0.022 0.000 0.822 89 N CB 1.228 39.701 38.487 -0.024 0.000 1.280 89 N HN 0.436 nan 8.380 nan 0.000 0.489 90 D N 0.892 121.253 120.400 -0.065 0.000 2.890 90 D HA -0.179 4.462 4.640 0.001 0.000 0.226 90 D C -0.419 175.862 176.300 -0.032 0.000 1.207 90 D CA 0.860 54.801 54.000 -0.097 0.000 0.764 90 D CB -0.726 40.008 40.800 -0.111 0.000 0.948 90 D HN 0.390 nan 8.370 nan 0.000 0.404 91 L N 0.529 121.749 121.223 -0.004 0.000 2.325 91 L HA 0.364 4.705 4.340 0.001 0.000 0.279 91 L C 1.640 178.541 176.870 0.051 0.000 1.054 91 L CA -0.686 54.174 54.840 0.032 0.000 0.804 91 L CB 1.400 43.486 42.059 0.045 0.000 1.200 91 L HN 0.186 nan 8.230 nan 0.000 0.436 92 T N -1.131 113.455 114.554 0.053 0.000 2.788 92 T HA 0.165 4.515 4.350 0.001 0.000 0.287 92 T C 1.188 175.924 174.700 0.061 0.000 1.007 92 T CA -0.570 61.556 62.100 0.043 0.000 1.005 92 T CB 0.814 69.700 68.868 0.030 0.000 1.012 92 T HN 0.755 nan 8.240 nan 0.000 0.530 93 R N 0.668 121.201 120.500 0.056 0.000 2.091 93 R HA -0.125 4.216 4.340 0.001 0.000 0.238 93 R C 1.806 178.144 176.300 0.063 0.000 1.136 93 R CA 1.760 57.899 56.100 0.065 0.000 0.959 93 R CB -0.705 29.626 30.300 0.052 0.000 0.856 93 R HN 0.686 nan 8.270 nan 0.000 0.437 94 E N 0.978 121.209 120.200 0.051 0.000 2.072 94 E HA -0.130 4.221 4.350 0.001 0.000 0.191 94 E C 1.888 178.517 176.600 0.049 0.000 0.985 94 E CA 1.589 58.020 56.400 0.050 0.000 0.801 94 E CB -0.032 29.693 29.700 0.041 0.000 0.750 94 E HN 0.532 nan 8.360 nan 0.000 0.452 95 E N 0.112 120.341 120.200 0.047 0.000 2.106 95 E HA -0.160 4.191 4.350 0.001 0.000 0.192 95 E C 1.885 178.514 176.600 0.048 0.000 0.984 95 E CA 0.636 57.061 56.400 0.041 0.000 0.806 95 E CB -0.015 29.710 29.700 0.042 0.000 0.750 95 E HN 0.204 nan 8.360 nan 0.000 0.458 96 I N 0.780 121.392 120.570 0.071 0.000 2.113 96 I HA -0.241 3.930 4.170 0.001 0.000 0.238 96 I C 2.499 178.677 176.117 0.102 0.000 1.070 96 I CA 1.052 62.410 61.300 0.097 0.000 1.332 96 I CB -1.362 36.709 38.000 0.120 0.000 1.044 96 I HN 0.014 nan 8.210 nan 0.000 0.402 97 V N 0.897 120.882 119.914 0.119 0.000 2.250 97 V HA -0.293 3.827 4.120 0.001 0.000 0.250 97 V C 2.714 178.774 176.094 -0.057 0.000 1.060 97 V CA 2.026 64.417 62.300 0.152 0.000 1.030 97 V CB -0.661 31.283 31.823 0.201 0.000 0.643 97 V HN 0.411 nan 8.190 nan 0.000 0.445 98 E N -0.238 119.940 120.200 -0.037 0.000 2.038 98 E HA -0.236 4.115 4.350 0.001 0.000 0.195 98 E C 2.150 178.676 176.600 -0.123 0.000 1.000 98 E CA 1.707 58.052 56.400 -0.091 0.000 0.803 98 E CB -0.455 29.227 29.700 -0.031 0.000 0.750 98 E HN 0.479 nan 8.360 nan 0.000 0.448 99 L N 0.570 121.764 121.223 -0.048 0.000 2.046 99 L HA -0.174 4.167 4.340 0.001 0.000 0.208 99 L C 2.224 179.075 176.870 -0.032 0.000 1.077 99 L CA 1.666 56.495 54.840 -0.018 0.000 0.747 99 L CB -0.516 41.565 42.059 0.037 0.000 0.896 99 L HN 0.079 nan 8.230 nan 0.000 0.432 100 M N -0.754 118.822 119.600 -0.040 0.000 2.117 100 M HA -0.172 4.308 4.480 0.001 0.000 0.262 100 M C 2.443 178.422 176.300 -0.536 0.000 1.065 100 M CA 1.455 56.738 55.300 -0.029 0.000 1.114 100 M CB -1.323 31.398 32.600 0.200 0.000 1.361 100 M HN 0.350 nan 8.290 nan 0.000 0.408 101 R N 0.549 120.495 120.500 -0.922 0.000 2.083 101 R HA -0.188 4.152 4.340 0.001 0.000 0.237 101 R C 1.650 177.683 176.300 -0.445 0.000 1.137 101 R CA 1.973 57.487 56.100 -0.978 0.000 0.951 101 R CB -0.148 29.712 30.300 -0.733 0.000 0.851 101 R HN 0.304 nan 8.270 nan 0.000 0.434 102 D N -0.197 120.044 120.400 -0.265 0.000 2.087 102 D HA -0.147 4.494 4.640 0.001 0.000 0.192 102 D C 1.965 178.196 176.300 -0.116 0.000 0.993 102 D CA 1.245 55.157 54.000 -0.147 0.000 0.828 102 D CB -0.436 40.313 40.800 -0.085 0.000 0.968 102 D HN 0.048 nan 8.370 nan 0.000 0.448 103 V N 1.211 121.087 119.914 -0.063 0.000 2.392 103 V HA -0.250 3.871 4.120 0.001 0.000 0.249 103 V C 2.585 178.698 176.094 0.032 0.000 1.059 103 V CA 2.065 64.394 62.300 0.048 0.000 1.051 103 V CB -0.721 31.230 31.823 0.214 0.000 0.658 103 V HN 0.304 nan 8.190 nan 0.000 0.455 104 S N -0.081 115.461 115.700 -0.263 0.000 2.423 104 S HA -0.178 4.293 4.470 0.001 0.000 0.231 104 S C 1.736 176.228 174.600 -0.179 0.000 1.014 104 S CA 1.240 59.133 58.200 -0.511 0.000 0.965 104 S CB -0.328 62.275 63.200 -0.995 0.000 0.785 104 S HN 0.694 nan 8.310 nan 0.000 0.495 105 K N 0.863 121.182 120.400 -0.135 0.000 2.404 105 K HA 0.248 4.569 4.320 0.001 0.000 0.194 105 K C 0.406 176.969 176.600 -0.061 0.000 1.023 105 K CA -0.025 56.213 56.287 -0.082 0.000 1.094 105 K CB 0.257 32.702 32.500 -0.091 0.000 0.841 105 K HN 0.572 nan 8.250 nan 0.000 0.523 106 E N 1.543 121.697 120.200 -0.076 0.000 2.416 106 E HA -0.042 4.309 4.350 0.001 0.000 0.254 106 E C -0.413 176.069 176.600 -0.197 0.000 1.241 106 E CA -0.046 56.249 56.400 -0.175 0.000 0.969 106 E CB 0.442 29.967 29.700 -0.292 0.000 0.999 106 E HN -0.039 nan 8.360 nan 0.000 0.481 107 D N 0.380 120.645 120.400 -0.225 0.000 2.359 107 D HA 0.048 4.689 4.640 0.001 0.000 0.230 107 D C -0.333 175.830 176.300 -0.228 0.000 1.118 107 D CA -0.173 53.742 54.000 -0.141 0.000 0.844 107 D CB 0.303 41.058 40.800 -0.076 0.000 1.059 107 D HN 0.414 nan 8.370 nan 0.000 0.493 108 H N 2.530 121.571 119.070 -0.049 0.000 2.537 108 H HA 0.131 4.688 4.556 0.001 0.000 0.295 108 H C 1.169 176.443 175.328 -0.090 0.000 1.054 108 H CA -0.157 55.852 56.048 -0.064 0.000 1.156 108 H CB 0.490 30.205 29.762 -0.078 0.000 1.468 108 H HN 0.301 nan 8.280 nan 0.000 0.551 109 S N 0.878 116.592 115.700 0.023 0.000 2.382 109 S HA -0.107 4.364 4.470 0.001 0.000 0.228 109 S C 1.782 176.399 174.600 0.028 0.000 1.027 109 S CA 1.057 59.269 58.200 0.019 0.000 0.991 109 S CB 0.059 63.284 63.200 0.041 0.000 0.823 109 S HN 0.503 nan 8.310 nan 0.000 0.469 110 K N 0.894 121.314 120.400 0.034 0.000 2.476 110 K HA 0.169 4.490 4.320 0.001 0.000 0.196 110 K C -0.036 176.597 176.600 0.054 0.000 1.025 110 K CA 0.172 56.512 56.287 0.089 0.000 1.138 110 K CB 0.212 32.744 32.500 0.052 0.000 0.860 110 K HN 0.221 nan 8.250 nan 0.000 0.515 111 R N 0.090 120.545 120.500 -0.074 0.000 2.494 111 R HA 0.218 4.559 4.340 0.001 0.000 0.305 111 R C 0.609 176.721 176.300 -0.314 0.000 0.959 111 R CA -0.289 55.758 56.100 -0.088 0.000 0.864 111 R CB 1.618 31.939 30.300 0.035 0.000 1.159 111 R HN -0.110 nan 8.270 nan 0.000 0.446 112 S N 0.510 116.109 115.700 -0.168 0.000 2.383 112 S HA -0.084 4.386 4.470 0.001 0.000 0.227 112 S C 0.691 175.191 174.600 -0.168 0.000 1.026 112 S CA 1.337 59.447 58.200 -0.150 0.000 0.981 112 S CB 0.060 63.293 63.200 0.054 0.000 0.818 112 S HN 0.809 nan 8.310 nan 0.000 0.472 113 S N -0.837 114.820 115.700 -0.072 0.000 2.724 113 S HA 0.708 5.179 4.470 0.001 0.000 0.278 113 S C -1.617 173.038 174.600 0.092 0.000 1.190 113 S CA -0.947 57.226 58.200 -0.045 0.000 0.860 113 S CB 1.370 64.562 63.200 -0.013 0.000 1.206 113 S HN 0.160 nan 8.310 nan 0.000 0.507 114 F N 0.453 120.287 119.950 -0.194 0.000 2.581 114 F HA 0.782 5.310 4.527 0.002 0.000 0.311 114 F C -1.826 173.704 175.800 -0.451 0.000 1.113 114 F CA -0.624 57.205 58.000 -0.284 0.000 0.935 114 F CB 1.843 40.575 39.000 -0.446 0.000 1.232 114 F HN 0.629 nan 8.300 nan 0.000 0.445 115 V N 4.541 123.591 119.914 -1.440 0.000 2.789 115 V HA 0.579 4.700 4.120 0.001 0.000 0.311 115 V C -1.240 173.857 176.094 -1.663 0.000 1.073 115 V CA -0.878 60.581 62.300 -1.401 0.000 0.921 115 V CB 1.798 32.891 31.823 -1.216 0.000 1.009 115 V HN 1.004 nan 8.190 nan 0.000 0.426 116 C N 5.172 123.670 119.300 -1.337 0.000 2.505 116 C HA 0.748 5.209 4.460 0.001 0.000 0.342 116 C C -0.792 173.903 174.990 -0.492 0.000 1.121 116 C CA -0.226 58.245 59.018 -0.912 0.000 1.306 116 C CB 0.538 27.704 27.740 -0.956 0.000 1.897 116 C HN 0.714 nan 8.230 nan 0.000 0.446 117 V N 7.255 126.966 119.914 -0.339 0.000 2.398 117 V HA 0.529 4.650 4.120 0.001 0.000 0.286 117 V C -0.215 175.854 176.094 -0.042 0.000 1.026 117 V CA -0.362 61.841 62.300 -0.161 0.000 0.868 117 V CB 1.543 33.260 31.823 -0.177 0.000 0.982 117 V HN 0.750 nan 8.190 nan 0.000 0.443 118 L N 6.322 127.567 121.223 0.036 0.000 2.319 118 L HA 0.583 4.924 4.340 0.001 0.000 0.281 118 L C -0.845 176.070 176.870 0.076 0.000 1.005 118 L CA -0.251 54.632 54.840 0.072 0.000 0.828 118 L CB 1.461 43.587 42.059 0.111 0.000 1.227 118 L HN 0.461 nan 8.230 nan 0.000 0.415 119 L N 3.408 124.673 121.223 0.069 0.000 2.316 119 L HA 0.765 5.106 4.340 0.001 0.000 0.280 119 L C -0.038 176.882 176.870 0.082 0.000 1.006 119 L CA -0.086 54.793 54.840 0.065 0.000 0.836 119 L CB 1.586 43.675 42.059 0.049 0.000 1.221 119 L HN 0.681 nan 8.230 nan 0.000 0.418 120 S N 0.640 116.385 115.700 0.076 0.000 2.660 120 S HA 0.369 4.840 4.470 0.001 0.000 0.264 120 S C -1.228 173.379 174.600 0.011 0.000 1.131 120 S CA -0.803 57.473 58.200 0.127 0.000 0.846 120 S CB 0.939 64.302 63.200 0.272 0.000 1.151 120 S HN 0.598 nan 8.310 nan 0.000 0.486 121 H N 0.177 119.303 119.070 0.093 0.000 2.671 121 H HA 0.623 5.179 4.556 0.001 0.000 0.372 121 H C 0.745 176.220 175.328 0.245 0.000 1.227 121 H CA 0.841 56.888 56.048 -0.001 0.000 1.426 121 H CB 0.845 30.407 29.762 -0.333 0.000 1.480 121 H HN 0.973 nan 8.280 nan 0.000 0.611 122 G N 0.090 109.114 108.800 0.373 0.000 2.495 122 G HA2 0.416 4.377 3.960 0.001 0.000 0.294 122 G HA3 0.416 4.377 3.960 0.001 0.000 0.294 122 G C -1.293 173.720 174.900 0.188 0.000 1.397 122 G CA -0.638 44.622 45.100 0.267 0.000 0.790 122 G HN 0.506 nan 8.290 nan 0.000 0.486 123 E N -1.006 119.220 120.200 0.045 0.000 2.450 123 E HA 0.443 4.793 4.350 0.001 0.000 0.272 123 E C -1.113 175.456 176.600 -0.053 0.000 0.967 123 E CA -0.944 55.460 56.400 0.007 0.000 0.818 123 E CB 2.107 31.812 29.700 0.008 0.000 1.401 123 E HN 0.414 nan 8.360 nan 0.000 0.450 124 E N 0.190 120.347 120.200 -0.072 0.000 2.614 124 E HA 0.110 4.460 4.350 0.001 0.000 0.245 124 E C 0.542 177.078 176.600 -0.107 0.000 1.039 124 E CA 1.717 58.054 56.400 -0.105 0.000 0.948 124 E CB -0.317 29.317 29.700 -0.110 0.000 0.937 124 E HN 0.706 nan 8.360 nan 0.000 0.498 125 G N 3.756 112.493 108.800 -0.104 0.000 2.179 125 G HA2 -0.263 3.698 3.960 0.001 0.000 0.260 125 G HA3 -0.263 3.698 3.960 0.001 0.000 0.260 125 G C 0.230 175.074 174.900 -0.094 0.000 0.977 125 G CA 0.199 45.242 45.100 -0.095 0.000 0.641 125 G HN 0.502 nan 8.290 nan 0.000 0.533 126 I N 0.583 121.089 120.570 -0.106 0.000 2.686 126 I HA 0.631 4.802 4.170 0.001 0.000 0.295 126 I C -0.101 175.912 176.117 -0.173 0.000 1.114 126 I CA -1.533 59.655 61.300 -0.187 0.000 1.038 126 I CB 2.003 39.817 38.000 -0.310 0.000 1.238 126 I HN 0.210 nan 8.210 nan 0.000 0.420 127 I N 1.315 121.778 120.570 -0.180 0.000 2.569 127 I HA 0.574 4.744 4.170 0.001 0.000 0.296 127 I C -1.279 174.732 176.117 -0.176 0.000 1.028 127 I CA -0.407 60.838 61.300 -0.092 0.000 1.082 127 I CB 1.408 39.432 38.000 0.040 0.000 1.264 127 I HN 0.169 nan 8.210 nan 0.000 0.429 128 F N 3.499 123.493 119.950 0.074 0.000 2.411 128 F HA 0.688 5.215 4.527 0.001 0.000 0.355 128 F C 1.280 177.208 175.800 0.214 0.000 1.117 128 F CA -0.005 58.052 58.000 0.095 0.000 1.139 128 F CB 1.369 40.368 39.000 -0.002 0.000 1.120 128 F HN 0.784 nan 8.300 nan 0.000 0.493 129 G N 0.947 109.939 108.800 0.320 0.000 2.653 129 G HA2 0.251 4.211 3.960 0.001 0.000 0.265 129 G HA3 0.251 4.211 3.960 0.001 0.000 0.265 129 G C 0.969 176.110 174.900 0.402 0.000 1.237 129 G CA 0.045 45.312 45.100 0.279 0.000 0.946 129 G HN 0.693 nan 8.290 nan 0.000 0.522 130 T N -1.260 113.431 114.554 0.228 0.000 2.788 130 T HA -0.179 4.172 4.350 0.001 0.000 0.268 130 T C 1.621 176.360 174.700 0.066 0.000 1.044 130 T CA 1.540 63.769 62.100 0.216 0.000 1.139 130 T CB -0.198 68.700 68.868 0.050 0.000 0.867 130 T HN 0.566 nan 8.240 nan 0.000 0.454 131 N N 1.911 120.505 118.700 -0.177 0.000 2.280 131 N HA 0.385 5.126 4.740 0.001 0.000 0.192 131 N C 0.825 176.332 175.510 -0.004 0.000 1.109 131 N CA 0.397 53.256 53.050 -0.319 0.000 0.855 131 N CB 0.479 38.685 38.487 -0.469 0.000 0.974 131 N HN 0.734 nan 8.380 nan 0.000 0.482 132 G N 0.166 109.068 108.800 0.169 0.000 2.362 132 G HA2 0.099 4.060 3.960 0.001 0.000 0.288 132 G HA3 0.099 4.060 3.960 0.001 0.000 0.288 132 G C -3.481 171.588 174.900 0.282 0.000 1.305 132 G CA -0.927 44.356 45.100 0.304 0.000 0.910 132 G HN 0.047 nan 8.290 nan 0.000 0.518 133 P HA 0.519 nan 4.420 nan 0.000 0.280 133 P C -0.416 176.784 177.300 -0.166 0.000 1.244 133 P CA -0.182 62.710 63.100 -0.347 0.000 0.784 133 P CB 1.679 33.105 31.700 -0.457 0.000 0.913 134 V N 2.687 122.496 119.914 -0.176 0.000 2.628 134 V HA 0.279 4.400 4.120 0.001 0.000 0.306 134 V C 0.083 176.108 176.094 -0.115 0.000 1.045 134 V CA -0.670 61.582 62.300 -0.080 0.000 0.905 134 V CB 1.734 33.558 31.823 0.002 0.000 0.997 134 V HN 0.383 nan 8.190 nan 0.000 0.436 135 D N 2.311 122.660 120.400 -0.085 0.000 2.348 135 D HA 0.303 4.944 4.640 0.001 0.000 0.253 135 D C 1.066 177.328 176.300 -0.063 0.000 1.161 135 D CA 0.008 53.953 54.000 -0.092 0.000 0.876 135 D CB 1.610 42.355 40.800 -0.091 0.000 1.160 135 D HN 0.405 nan 8.370 nan 0.000 0.459 136 L N 2.591 123.774 121.223 -0.067 0.000 2.043 136 L HA -0.256 4.084 4.340 0.001 0.000 0.212 136 L C 2.166 178.984 176.870 -0.087 0.000 1.075 136 L CA 1.375 56.184 54.840 -0.052 0.000 0.752 136 L CB -0.148 41.883 42.059 -0.048 0.000 0.891 136 L HN 0.318 nan 8.230 nan 0.000 0.432 137 K N 0.311 120.640 120.400 -0.118 0.000 2.211 137 K HA -0.240 4.081 4.320 0.001 0.000 0.204 137 K C 2.024 178.542 176.600 -0.137 0.000 1.047 137 K CA 1.425 57.624 56.287 -0.146 0.000 0.935 137 K CB -0.057 32.352 32.500 -0.151 0.000 0.728 137 K HN 0.100 nan 8.250 nan 0.000 0.452 138 K N 0.267 120.602 120.400 -0.108 0.000 2.103 138 K HA -0.068 4.252 4.320 0.001 0.000 0.204 138 K C 1.985 178.535 176.600 -0.084 0.000 1.052 138 K CA 1.386 57.588 56.287 -0.142 0.000 0.945 138 K CB -0.161 32.293 32.500 -0.076 0.000 0.722 138 K HN 0.335 nan 8.250 nan 0.000 0.443 139 I N -0.445 120.190 120.570 0.108 0.000 2.500 139 I HA -0.133 4.037 4.170 0.001 0.000 0.252 139 I C 1.868 178.248 176.117 0.438 0.000 1.142 139 I CA 1.667 63.192 61.300 0.376 0.000 1.451 139 I CB -0.356 37.855 38.000 0.351 0.000 1.093 139 I HN 0.122 nan 8.210 nan 0.000 0.430 140 T N -1.609 113.011 114.554 0.109 0.000 2.942 140 T HA 0.040 4.391 4.350 0.001 0.000 0.265 140 T C 1.701 176.539 174.700 0.230 0.000 1.062 140 T CA 0.898 63.034 62.100 0.059 0.000 1.139 140 T CB -0.655 68.021 68.868 -0.320 0.000 0.883 140 T HN 0.317 nan 8.240 nan 0.000 0.468 141 N N 1.184 119.884 118.700 -0.001 0.000 2.223 141 N HA 0.029 4.770 4.740 0.001 0.000 0.185 141 N C 1.222 176.715 175.510 -0.029 0.000 1.016 141 N CA 0.673 53.677 53.050 -0.077 0.000 0.863 141 N CB -0.694 37.655 38.487 -0.229 0.000 0.983 141 N HN 0.387 nan 8.380 nan 0.000 0.429 142 F N -0.191 119.785 119.950 0.043 0.000 2.287 142 F HA -0.114 4.413 4.527 0.001 0.000 0.301 142 F C 1.329 176.904 175.800 -0.375 0.000 1.069 142 F CA 0.864 58.737 58.000 -0.211 0.000 1.372 142 F CB -0.508 38.259 39.000 -0.388 0.000 1.056 142 F HN 0.015 nan 8.300 nan 0.000 0.523 143 F N -1.115 119.033 119.950 0.330 0.000 2.678 143 F HA 0.224 4.752 4.527 0.002 0.000 0.305 143 F C 1.043 177.047 175.800 0.340 0.000 1.090 143 F CA -0.556 57.604 58.000 0.266 0.000 1.272 143 F CB -0.287 38.897 39.000 0.306 0.000 1.060 143 F HN -0.422 nan 8.300 nan 0.000 0.576 144 R N 0.718 121.500 120.500 0.470 0.000 2.583 144 R HA 0.006 4.347 4.340 0.001 0.000 0.274 144 R C 1.704 178.158 176.300 0.256 0.000 0.998 144 R CA 0.500 56.837 56.100 0.394 0.000 1.081 144 R CB 0.145 30.547 30.300 0.169 0.000 0.940 144 R HN 0.358 nan 8.270 nan 0.000 0.413 145 G N 2.331 111.285 108.800 0.257 0.000 2.659 145 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 145 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 145 G C 0.668 175.626 174.900 0.097 0.000 1.105 145 G CA 1.294 46.483 45.100 0.148 0.000 0.727 145 G HN 0.820 nan 8.290 nan 0.000 0.583 146 D N -1.646 118.808 120.400 0.090 0.000 2.433 146 D HA 0.102 4.743 4.640 0.001 0.000 0.211 146 D C 1.840 178.166 176.300 0.043 0.000 1.114 146 D CA -0.272 53.763 54.000 0.058 0.000 0.837 146 D CB -0.057 40.773 40.800 0.049 0.000 0.984 146 D HN 0.308 nan 8.370 nan 0.000 0.505 147 R N -0.893 119.637 120.500 0.049 0.000 2.469 147 R HA 0.266 4.607 4.340 0.001 0.000 0.250 147 R C -0.319 175.983 176.300 0.004 0.000 0.909 147 R CA 0.035 56.151 56.100 0.027 0.000 1.050 147 R CB 1.075 31.391 30.300 0.028 0.000 1.256 147 R HN 0.092 nan 8.270 nan 0.000 0.550 148 C N 1.856 121.166 119.300 0.016 0.000 3.418 148 C HA 0.347 4.808 4.460 0.001 0.000 0.238 148 C C 1.304 176.299 174.990 0.009 0.000 1.205 148 C CA -0.776 58.236 59.018 -0.011 0.000 1.376 148 C CB -0.031 27.675 27.740 -0.056 0.000 1.826 148 C HN 0.392 nan 8.230 nan 0.000 0.513 149 R N 1.298 121.810 120.500 0.020 0.000 2.127 149 R HA -0.090 4.251 4.340 0.001 0.000 0.238 149 R C 2.019 178.332 176.300 0.022 0.000 1.134 149 R CA 1.736 57.852 56.100 0.026 0.000 0.975 149 R CB -0.605 29.712 30.300 0.029 0.000 0.865 149 R HN 0.806 nan 8.270 nan 0.000 0.447 150 S N 0.422 116.140 115.700 0.030 0.000 2.555 150 S HA 0.041 4.512 4.470 0.001 0.000 0.230 150 S C 1.824 176.417 174.600 -0.013 0.000 0.978 150 S CA 0.535 58.757 58.200 0.037 0.000 0.934 150 S CB -0.116 63.139 63.200 0.092 0.000 0.766 150 S HN 0.226 nan 8.310 nan 0.000 0.533 151 L N 0.811 121.997 121.223 -0.062 0.000 2.664 151 L HA 0.182 4.522 4.340 0.001 0.000 0.233 151 L C 0.256 177.075 176.870 -0.085 0.000 1.113 151 L CA -0.118 54.643 54.840 -0.132 0.000 0.896 151 L CB -0.253 41.671 42.059 -0.226 0.000 1.163 151 L HN 0.121 nan 8.230 nan 0.000 0.497 152 T N 1.183 115.723 114.554 -0.023 0.000 2.800 152 T HA 0.143 4.494 4.350 0.001 0.000 0.283 152 T C 1.262 175.981 174.700 0.032 0.000 0.999 152 T CA 1.197 63.307 62.100 0.018 0.000 1.176 152 T CB 0.425 69.318 68.868 0.042 0.000 0.973 152 T HN 0.615 nan 8.240 nan 0.000 0.519 153 G N 3.041 111.875 108.800 0.057 0.000 2.184 153 G HA2 -0.267 3.694 3.960 0.001 0.000 0.264 153 G HA3 -0.267 3.694 3.960 0.001 0.000 0.264 153 G C 0.023 175.004 174.900 0.134 0.000 0.975 153 G CA 0.331 45.505 45.100 0.124 0.000 0.642 153 G HN 0.676 nan 8.290 nan 0.000 0.536 154 K N 1.201 121.580 120.400 -0.036 0.000 2.156 154 K HA 0.555 4.876 4.320 0.001 0.000 0.254 154 K C -2.517 173.856 176.600 -0.380 0.000 0.950 154 K CA -2.219 53.950 56.287 -0.197 0.000 0.849 154 K CB 2.253 34.624 32.500 -0.215 0.000 1.100 154 K HN -0.031 nan 8.250 nan 0.000 0.434 155 P HA 0.081 nan 4.420 nan 0.000 0.271 155 P C -1.180 175.868 177.300 -0.422 0.000 1.233 155 P CA -0.302 62.415 63.100 -0.638 0.000 0.764 155 P CB 0.618 31.822 31.700 -0.826 0.000 0.825 156 K N 3.592 123.717 120.400 -0.458 0.000 2.253 156 K HA 0.428 4.749 4.320 0.001 0.000 0.277 156 K C -0.273 176.114 176.600 -0.355 0.000 1.053 156 K CA -0.151 55.858 56.287 -0.464 0.000 0.892 156 K CB 0.470 32.469 32.500 -0.835 0.000 1.102 156 K HN 0.421 nan 8.250 nan 0.000 0.469 157 L N 4.540 125.481 121.223 -0.471 0.000 2.313 157 L HA 0.534 4.875 4.340 0.001 0.000 0.283 157 L C -0.856 175.667 176.870 -0.578 0.000 1.013 157 L CA -0.766 53.865 54.840 -0.349 0.000 0.816 157 L CB 0.717 42.624 42.059 -0.254 0.000 1.236 157 L HN 0.440 nan 8.230 nan 0.000 0.419 158 F N 3.979 123.794 119.950 -0.225 0.000 2.460 158 F HA 0.480 5.008 4.527 0.001 0.000 0.341 158 F C -0.029 175.711 175.800 -0.101 0.000 1.130 158 F CA -0.661 57.233 58.000 -0.177 0.000 0.962 158 F CB 1.760 40.708 39.000 -0.087 0.000 1.171 158 F HN 0.182 nan 8.300 nan 0.000 0.436 159 I N 5.647 126.244 120.570 0.044 0.000 2.312 159 I HA 0.345 4.515 4.170 0.001 0.000 0.290 159 I C -0.402 175.783 176.117 0.114 0.000 1.008 159 I CA -0.734 60.642 61.300 0.127 0.000 1.226 159 I CB 1.079 39.157 38.000 0.130 0.000 1.371 159 I HN 0.401 nan 8.210 nan 0.000 0.468 160 I N 5.929 126.539 120.570 0.067 0.000 2.390 160 I HA 0.187 4.358 4.170 0.001 0.000 0.283 160 I C 0.153 176.294 176.117 0.039 0.000 1.016 160 I CA -0.519 60.801 61.300 0.033 0.000 1.151 160 I CB 1.292 39.255 38.000 -0.062 0.000 1.293 160 I HN 0.412 nan 8.210 nan 0.000 0.458 161 Q N 6.296 126.158 119.800 0.102 0.000 2.503 161 Q HA 0.811 5.152 4.340 0.001 0.000 0.227 161 Q C -0.967 175.047 176.000 0.023 0.000 1.109 161 Q CA -0.229 55.625 55.803 0.084 0.000 0.922 161 Q CB 0.762 29.604 28.738 0.173 0.000 1.249 161 Q HN 0.771 nan 8.270 nan 0.000 0.530 165 G N -0.001 108.776 108.800 -0.039 0.000 2.315 165 G HA2 -0.096 3.865 3.960 0.001 0.000 0.296 165 G HA3 -0.096 3.865 3.960 0.001 0.000 0.296 165 G C 0.199 175.086 174.900 -0.021 0.000 1.289 165 G CA -0.113 44.955 45.100 -0.054 0.000 0.996 165 G HN 0.076 nan 8.290 nan 0.000 0.487 166 T N -2.328 112.189 114.554 -0.062 0.000 3.003 166 T HA 0.399 4.750 4.350 0.001 0.000 0.261 166 T C 0.586 175.228 174.700 -0.098 0.000 1.003 166 T CA 0.840 62.923 62.100 -0.028 0.000 0.917 166 T CB 0.331 69.173 68.868 -0.043 0.000 1.084 166 T HN 0.588 nan 8.240 nan 0.000 0.522 167 E N 1.302 121.362 120.200 -0.233 0.000 2.502 167 E HA 0.263 4.614 4.350 0.001 0.000 0.261 167 E C -0.765 175.787 176.600 -0.081 0.000 0.974 167 E CA 0.237 56.423 56.400 -0.356 0.000 0.936 167 E CB 0.404 29.557 29.700 -0.912 0.000 0.926 167 E HN 0.474 nan 8.360 nan 0.000 0.459 168 L N 2.818 124.069 121.223 0.046 0.000 2.346 168 L HA 0.306 4.647 4.340 0.001 0.000 0.276 168 L C -0.086 176.996 176.870 0.354 0.000 1.006 168 L CA -0.823 54.169 54.840 0.253 0.000 0.817 168 L CB 1.542 43.666 42.059 0.108 0.000 1.272 168 L HN 0.442 nan 8.230 nan 0.000 0.421 169 D N 1.391 122.045 120.400 0.422 0.000 2.380 169 D HA 0.120 4.761 4.640 0.001 0.000 0.230 169 D C 0.586 176.999 176.300 0.188 0.000 1.154 169 D CA -0.295 53.876 54.000 0.286 0.000 0.859 169 D CB 1.513 42.388 40.800 0.125 0.000 1.045 169 D HN 0.584 nan 8.370 nan 0.000 0.495 170 C N 3.318 122.700 119.300 0.137 0.000 2.449 170 C HA 0.190 4.651 4.460 0.001 0.000 0.283 170 C C 1.477 176.504 174.990 0.061 0.000 1.453 170 C CA 0.790 59.858 59.018 0.084 0.000 1.779 170 C CB -1.543 26.233 27.740 0.060 0.000 1.779 170 C HN 0.893 nan 8.230 nan 0.000 0.546 171 G N 0.212 109.051 108.800 0.066 0.000 2.877 171 G HA2 -0.081 3.879 3.960 0.001 0.000 0.279 171 G HA3 -0.081 3.879 3.960 0.001 0.000 0.279 171 G C -1.015 173.904 174.900 0.032 0.000 1.431 171 G CA 0.025 45.152 45.100 0.044 0.000 0.883 171 G HN 0.531 nan 8.290 nan 0.000 0.547 172 I N -0.868 119.715 120.570 0.023 0.000 2.918 172 I HA 0.664 4.834 4.170 0.001 0.000 0.301 172 I C -0.440 175.684 176.117 0.012 0.000 1.312 172 I CA -0.932 60.378 61.300 0.018 0.000 1.007 172 I CB 2.168 40.179 38.000 0.018 0.000 1.281 172 I HN 0.852 nan 8.210 nan 0.000 0.440 173 E N 2.666 122.872 120.200 0.010 0.000 2.249 173 E HA 0.657 5.008 4.350 0.001 0.000 0.280 173 E C -0.552 176.051 176.600 0.005 0.000 1.016 173 E CA 0.217 56.621 56.400 0.007 0.000 0.830 173 E CB 0.901 30.606 29.700 0.007 0.000 1.081 173 E HN 0.732 nan 8.360 nan 0.000 0.395 174 T N 1.578 116.134 114.554 0.002 0.000 3.286 174 T HA -0.006 4.345 4.350 0.001 0.000 0.271 174 T C -0.745 173.954 174.700 -0.002 0.000 0.847 174 T CA 0.046 62.146 62.100 0.001 0.000 0.826 174 T CB -0.374 68.495 68.868 0.001 0.000 1.250 174 T HN 0.885 nan 8.240 nan 0.000 0.686 186 K N 1.066 121.592 120.400 0.210 0.000 2.469 186 K HA 0.595 4.916 4.320 0.001 0.000 0.254 186 K C -0.835 175.812 176.600 0.080 0.000 0.939 186 K CA -0.576 55.781 56.287 0.116 0.000 0.812 186 K CB 2.460 35.015 32.500 0.092 0.000 1.301 186 K HN 0.456 nan 8.250 nan 0.000 0.433 187 I N -0.837 119.777 120.570 0.074 0.000 2.846 187 I HA 0.638 4.809 4.170 0.001 0.000 0.307 187 I C -2.430 173.730 176.117 0.072 0.000 1.053 187 I CA -2.697 58.641 61.300 0.064 0.000 1.050 187 I CB 1.414 39.459 38.000 0.076 0.000 1.239 187 I HN 0.362 nan 8.210 nan 0.000 0.439 188 P HA 0.091 nan 4.420 nan 0.000 0.268 188 P C 0.930 178.296 177.300 0.110 0.000 1.205 188 P CA -0.578 62.569 63.100 0.080 0.000 0.771 188 P CB 1.024 32.771 31.700 0.078 0.000 0.858 189 V N -1.337 118.638 119.914 0.102 0.000 2.809 189 V HA -0.103 4.018 4.120 0.001 0.000 0.256 189 V C 1.137 177.350 176.094 0.197 0.000 1.080 189 V CA 1.598 63.978 62.300 0.134 0.000 1.102 189 V CB -0.723 31.156 31.823 0.093 0.000 0.705 189 V HN 0.402 nan 8.190 nan 0.000 0.475 190 D N 0.973 121.463 120.400 0.149 0.000 2.340 190 D HA 0.307 4.948 4.640 0.001 0.000 0.220 190 D C 1.106 177.592 176.300 0.311 0.000 1.039 190 D CA 0.795 54.884 54.000 0.148 0.000 0.866 190 D CB 0.596 41.414 40.800 0.031 0.000 0.913 190 D HN 0.660 nan 8.370 nan 0.000 0.523 191 A N 0.733 123.724 122.820 0.286 0.000 2.346 191 A HA 0.140 4.461 4.320 0.001 0.000 0.252 191 A C 0.623 178.390 177.584 0.304 0.000 1.089 191 A CA -0.029 52.169 52.037 0.268 0.000 0.797 191 A CB 0.362 19.467 19.000 0.175 0.000 1.047 191 A HN 0.271 nan 8.150 nan 0.000 0.494 192 D N -1.792 118.744 120.400 0.226 0.000 2.981 192 D HA -0.159 4.482 4.640 0.001 0.000 0.223 192 D C -0.732 175.518 176.300 -0.083 0.000 1.151 192 D CA 1.332 55.393 54.000 0.102 0.000 0.827 192 D CB -1.786 39.025 40.800 0.018 0.000 1.101 192 D HN 0.384 nan 8.370 nan 0.000 0.426 193 F N 0.222 120.186 119.950 0.024 0.000 2.458 193 F HA 0.618 5.146 4.527 0.001 0.000 0.330 193 F C 0.588 176.303 175.800 -0.142 0.000 1.082 193 F CA -0.781 57.149 58.000 -0.116 0.000 0.995 193 F CB 1.827 40.715 39.000 -0.186 0.000 1.170 193 F HN -0.133 nan 8.300 nan 0.000 0.478 194 L N 4.009 125.188 121.223 -0.073 0.000 2.439 194 L HA 0.488 4.829 4.340 0.001 0.000 0.270 194 L C -1.775 175.025 176.870 -0.116 0.000 0.972 194 L CA -0.701 54.140 54.840 0.001 0.000 0.836 194 L CB 1.375 43.505 42.059 0.118 0.000 1.255 194 L HN 0.546 nan 8.230 nan 0.000 0.404 195 Y N 3.358 123.746 120.300 0.145 0.000 2.331 195 Y HA 0.611 5.162 4.550 0.001 0.000 0.338 195 Y C 0.413 176.270 175.900 -0.073 0.000 0.976 195 Y CA -0.780 57.298 58.100 -0.037 0.000 1.137 195 Y CB 1.817 40.147 38.460 -0.217 0.000 1.172 195 Y HN 0.567 nan 8.280 nan 0.000 0.478 196 A N 4.331 127.178 122.820 0.046 0.000 2.511 196 A HA 0.553 4.874 4.320 0.001 0.000 0.340 196 A C -1.341 176.217 177.584 -0.043 0.000 1.396 196 A CA -0.588 51.521 52.037 0.120 0.000 0.887 196 A CB -0.551 18.625 19.000 0.294 0.000 1.145 196 A HN 0.719 nan 8.150 nan 0.000 0.497 197 Y N 1.058 121.318 120.300 -0.066 0.000 2.301 197 Y HA 0.215 4.766 4.550 0.001 0.000 0.328 197 Y C 1.912 177.345 175.900 -0.778 0.000 1.242 197 Y CA 0.685 58.625 58.100 -0.268 0.000 1.323 197 Y CB 1.262 39.628 38.460 -0.156 0.000 1.266 197 Y HN 0.746 nan 8.280 nan 0.000 0.527 198 S N -0.966 114.261 115.700 -0.789 0.000 2.461 198 S HA 0.021 4.492 4.470 0.001 0.000 0.228 198 S C 0.515 174.865 174.600 -0.416 0.000 1.005 198 S CA 0.764 58.275 58.200 -1.149 0.000 0.942 198 S CB -0.506 62.328 63.200 -0.611 0.000 0.776 198 S HN 0.748 nan 8.310 nan 0.000 0.514 199 T N -1.155 113.276 114.554 -0.206 0.000 2.838 199 T HA 0.812 5.163 4.350 0.001 0.000 0.292 199 T C -0.314 174.334 174.700 -0.087 0.000 1.113 199 T CA -0.585 61.457 62.100 -0.097 0.000 1.008 199 T CB 1.276 70.131 68.868 -0.022 0.000 1.259 199 T HN 0.371 nan 8.240 nan 0.000 0.520 200 A N 1.984 124.750 122.820 -0.090 0.000 2.425 200 A HA 0.579 4.899 4.320 0.001 0.000 0.242 200 A C -2.262 175.348 177.584 0.044 0.000 1.077 200 A CA -1.278 50.717 52.037 -0.071 0.000 0.781 200 A CB -0.895 17.989 19.000 -0.193 0.000 1.020 200 A HN 0.710 nan 8.150 nan 0.000 0.494 201 P HA 0.161 nan 4.420 nan 0.000 0.262 201 P C 0.961 178.302 177.300 0.069 0.000 1.182 201 P CA 1.682 64.741 63.100 -0.069 0.000 0.761 201 P CB 0.619 32.249 31.700 -0.116 0.000 0.795 202 G N 1.691 110.471 108.800 -0.033 0.000 2.258 202 G HA2 -0.231 3.729 3.960 0.001 0.000 0.233 202 G HA3 -0.231 3.729 3.960 0.001 0.000 0.233 202 G C -0.321 174.438 174.900 -0.236 0.000 1.006 202 G CA -0.333 44.679 45.100 -0.147 0.000 0.620 202 G HN 0.463 nan 8.290 nan 0.000 0.511 203 Y N -0.292 119.978 120.300 -0.050 0.000 2.403 203 Y HA 0.650 5.201 4.550 0.002 0.000 0.323 203 Y C 0.576 176.465 175.900 -0.020 0.000 1.226 203 Y CA -1.114 56.981 58.100 -0.008 0.000 1.235 203 Y CB 0.687 39.154 38.460 0.012 0.000 1.248 203 Y HN 0.219 nan 8.280 nan 0.000 0.489 204 Y N 0.969 121.286 120.300 0.028 0.000 2.397 204 Y HA 0.255 4.805 4.550 0.001 0.000 0.335 204 Y C 0.211 176.004 175.900 -0.178 0.000 1.213 204 Y CA 0.030 58.040 58.100 -0.150 0.000 1.391 204 Y CB 0.813 39.092 38.460 -0.302 0.000 1.293 204 Y HN 0.482 nan 8.280 nan 0.000 0.557 205 S N 5.977 121.136 115.700 -0.902 0.000 2.456 205 S HA 0.361 4.832 4.470 0.001 0.000 0.316 205 S C -1.374 172.679 174.600 -0.912 0.000 1.089 205 S CA -0.630 57.193 58.200 -0.628 0.000 1.101 205 S CB 0.063 63.028 63.200 -0.392 0.000 0.995 205 S HN 0.646 nan 8.310 nan 0.000 0.468 206 W N 4.204 125.145 121.300 -0.599 0.000 2.315 206 W HA 0.534 5.196 4.660 0.002 0.000 0.316 206 W C 0.811 176.915 176.519 -0.692 0.000 1.211 206 W CA -0.696 56.211 57.345 -0.730 0.000 1.201 206 W CB 0.739 29.241 29.460 -1.597 0.000 1.184 206 W HN 0.418 nan 8.180 nan 0.000 0.544 207 R N 2.517 122.972 120.500 -0.075 0.000 2.621 207 R HA 0.234 4.575 4.340 0.001 0.000 0.292 207 R C -0.545 175.888 176.300 0.222 0.000 0.969 207 R CA -1.051 55.075 56.100 0.044 0.000 0.887 207 R CB 1.655 31.980 30.300 0.041 0.000 1.180 207 R HN 0.389 nan 8.270 nan 0.000 0.450 208 N N 0.899 119.794 118.700 0.324 0.000 2.426 208 N HA 0.023 4.764 4.740 0.001 0.000 0.275 208 N C 0.429 176.076 175.510 0.228 0.000 1.019 208 N CA 0.117 53.376 53.050 0.349 0.000 0.941 208 N CB 1.997 40.756 38.487 0.452 0.000 1.123 208 N HN 0.461 nan 8.380 nan 0.000 0.486 209 S N 3.049 118.861 115.700 0.187 0.000 2.402 209 S HA -0.122 4.349 4.470 0.001 0.000 0.233 209 S C 1.573 176.243 174.600 0.117 0.000 1.030 209 S CA 1.328 59.609 58.200 0.135 0.000 1.003 209 S CB 0.087 63.358 63.200 0.119 0.000 0.813 209 S HN 0.662 nan 8.310 nan 0.000 0.477 210 K N 0.199 120.674 120.400 0.126 0.000 2.078 210 K HA -0.002 4.319 4.320 0.001 0.000 0.203 210 K C 0.378 177.042 176.600 0.106 0.000 1.043 210 K CA 1.378 57.725 56.287 0.101 0.000 0.960 210 K CB 0.013 32.564 32.500 0.086 0.000 0.761 210 K HN 0.412 nan 8.250 nan 0.000 0.448 211 D N 0.223 120.708 120.400 0.142 0.000 2.463 211 D HA 0.160 4.801 4.640 0.001 0.000 0.224 211 D C 0.763 177.165 176.300 0.170 0.000 1.174 211 D CA 0.238 54.325 54.000 0.144 0.000 0.829 211 D CB 0.465 41.355 40.800 0.150 0.000 0.993 211 D HN 0.409 nan 8.370 nan 0.000 0.497 212 G N 1.969 110.866 108.800 0.163 0.000 2.750 212 G HA2 -0.245 3.716 3.960 0.001 0.000 0.228 212 G HA3 -0.245 3.716 3.960 0.001 0.000 0.228 212 G C 0.092 175.122 174.900 0.216 0.000 1.367 212 G CA -0.213 44.981 45.100 0.157 0.000 0.871 212 G HN 0.590 nan 8.290 nan 0.000 0.560 213 S N -0.376 115.428 115.700 0.174 0.000 2.572 213 S HA 0.281 4.752 4.470 0.001 0.000 0.279 213 S C 1.237 175.998 174.600 0.268 0.000 1.341 213 S CA 0.712 59.019 58.200 0.180 0.000 1.043 213 S CB 0.731 64.005 63.200 0.122 0.000 0.887 213 S HN 0.824 nan 8.310 nan 0.000 0.516 214 W N 1.623 122.906 121.300 -0.028 0.000 2.318 214 W HA -0.112 4.549 4.660 0.001 0.000 0.313 214 W C 2.061 178.395 176.519 -0.308 0.000 1.221 214 W CA 0.418 57.501 57.345 -0.436 0.000 1.266 214 W CB -1.617 27.439 29.460 -0.673 0.000 1.150 214 W HN 0.895 nan 8.180 nan 0.000 0.496 215 F N 0.843 120.813 119.950 0.034 0.000 2.060 215 F HA -0.200 4.328 4.527 0.001 0.000 0.295 215 F C 2.170 177.998 175.800 0.048 0.000 1.120 215 F CA 1.649 59.664 58.000 0.025 0.000 1.205 215 F CB -0.840 38.186 39.000 0.044 0.000 0.986 215 F HN -0.331 nan 8.300 nan 0.000 0.470 216 I N 0.753 121.303 120.570 -0.033 0.000 2.163 216 I HA -0.332 3.839 4.170 0.001 0.000 0.243 216 I C 2.474 178.540 176.117 -0.085 0.000 1.085 216 I CA 1.641 62.865 61.300 -0.126 0.000 1.347 216 I CB -1.675 36.350 38.000 0.042 0.000 1.044 216 I HN 0.395 nan 8.210 nan 0.000 0.408 217 Q N 0.838 120.649 119.800 0.019 0.000 2.062 217 Q HA -0.236 4.105 4.340 0.001 0.000 0.209 217 Q C 2.326 178.347 176.000 0.035 0.000 0.996 217 Q CA 2.934 58.778 55.803 0.068 0.000 0.859 217 Q CB 0.099 28.944 28.738 0.179 0.000 0.920 217 Q HN 0.469 nan 8.270 nan 0.000 0.415 218 S N 0.475 116.175 115.700 -0.000 0.000 2.406 218 S HA -0.109 4.362 4.470 0.001 0.000 0.228 218 S C 1.723 176.276 174.600 -0.078 0.000 1.020 218 S CA 0.874 59.079 58.200 0.009 0.000 0.965 218 S CB -0.234 62.986 63.200 0.033 0.000 0.798 218 S HN 0.398 nan 8.310 nan 0.000 0.488 219 L N 1.427 122.505 121.223 -0.243 0.000 2.056 219 L HA -0.025 4.316 4.340 0.001 0.000 0.207 219 L C 2.183 178.979 176.870 -0.124 0.000 1.078 219 L CA 1.599 56.287 54.840 -0.253 0.000 0.749 219 L CB -0.921 40.846 42.059 -0.487 0.000 0.901 219 L HN 0.285 nan 8.230 nan 0.000 0.433 220 C N -0.305 118.929 119.300 -0.110 0.000 2.453 220 C HA -0.020 4.441 4.460 0.001 0.000 0.277 220 C C 3.023 177.971 174.990 -0.071 0.000 1.262 220 C CA 0.609 59.569 59.018 -0.095 0.000 1.718 220 C CB -1.468 26.236 27.740 -0.059 0.000 2.031 220 C HN 0.735 nan 8.230 nan 0.000 0.480 221 A N -0.259 122.542 122.820 -0.032 0.000 1.917 221 A HA -0.271 4.050 4.320 0.001 0.000 0.219 221 A C 2.048 179.624 177.584 -0.013 0.000 1.182 221 A CA 2.355 54.381 52.037 -0.017 0.000 0.633 221 A CB -0.574 18.438 19.000 0.019 0.000 0.819 221 A HN 0.536 nan 8.150 nan 0.000 0.448 222 M N -0.922 118.696 119.600 0.030 0.000 2.288 222 M HA 0.120 4.601 4.480 0.001 0.000 0.266 222 M C 1.892 178.270 176.300 0.130 0.000 1.072 222 M CA 1.003 56.382 55.300 0.132 0.000 1.132 222 M CB -0.342 32.357 32.600 0.165 0.000 1.386 222 M HN 0.399 nan 8.290 nan 0.000 0.432 223 L N -0.742 120.493 121.223 0.020 0.000 2.027 223 L HA -0.247 4.094 4.340 0.001 0.000 0.206 223 L C 2.245 179.066 176.870 -0.081 0.000 1.074 223 L CA 1.378 56.191 54.840 -0.045 0.000 0.745 223 L CB -0.540 41.373 42.059 -0.243 0.000 0.898 223 L HN 0.198 nan 8.230 nan 0.000 0.433 224 K N -0.483 119.851 120.400 -0.109 0.000 2.063 224 K HA -0.274 4.047 4.320 0.001 0.000 0.208 224 K C 2.172 178.691 176.600 -0.135 0.000 1.048 224 K CA 1.641 57.862 56.287 -0.109 0.000 0.928 224 K CB -0.139 32.302 32.500 -0.099 0.000 0.713 224 K HN 0.281 nan 8.250 nan 0.000 0.442 225 Q N -0.908 118.773 119.800 -0.198 0.000 2.172 225 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 225 Q C 0.634 176.324 176.000 -0.517 0.000 0.964 225 Q CA 1.351 56.892 55.803 -0.437 0.000 0.855 225 Q CB 0.337 28.674 28.738 -0.667 0.000 0.918 225 Q HN 0.387 nan 8.270 nan 0.000 0.444 226 Y N -2.503 117.791 120.300 -0.010 0.000 2.499 226 Y HA 0.402 4.953 4.550 0.001 0.000 0.253 226 Y C 1.525 177.446 175.900 0.035 0.000 1.105 226 Y CA 0.035 58.143 58.100 0.014 0.000 1.240 226 Y CB 0.161 38.654 38.460 0.056 0.000 1.289 226 Y HN 0.116 nan 8.280 nan 0.000 0.534 227 A N 0.788 123.697 122.820 0.148 0.000 1.978 227 A HA -0.219 4.102 4.320 0.001 0.000 0.220 227 A C 1.941 179.542 177.584 0.029 0.000 1.170 227 A CA 2.193 54.355 52.037 0.208 0.000 0.636 227 A CB -0.552 18.526 19.000 0.129 0.000 0.810 227 A HN 0.537 nan 8.150 nan 0.000 0.448 228 D N -0.784 119.375 120.400 -0.401 0.000 2.347 228 D HA -0.074 4.566 4.640 0.001 0.000 0.215 228 D C 1.389 177.487 176.300 -0.337 0.000 0.976 228 D CA 1.070 54.443 54.000 -1.044 0.000 0.884 228 D CB -0.049 40.045 40.800 -1.176 0.000 0.915 228 D HN 0.579 nan 8.370 nan 0.000 0.526 229 K N -0.152 120.228 120.400 -0.034 0.000 2.378 229 K HA 0.270 4.591 4.320 0.001 0.000 0.222 229 K C 1.014 177.749 176.600 0.224 0.000 1.178 229 K CA -0.285 56.058 56.287 0.094 0.000 0.827 229 K CB 0.433 33.014 32.500 0.134 0.000 1.412 229 K HN -0.025 nan 8.250 nan 0.000 0.443 230 L N 2.417 123.795 121.223 0.257 0.000 2.464 230 L HA 0.127 4.468 4.340 0.001 0.000 0.264 230 L C 0.782 177.801 176.870 0.249 0.000 1.199 230 L CA -0.431 54.562 54.840 0.256 0.000 0.818 230 L CB 0.331 42.478 42.059 0.147 0.000 1.102 230 L HN 0.270 nan 8.230 nan 0.000 0.473 231 E N 0.558 120.799 120.200 0.068 0.000 2.390 231 E HA -0.066 4.285 4.350 0.001 0.000 0.261 231 E C 0.494 177.028 176.600 -0.111 0.000 1.076 231 E CA -0.133 56.020 56.400 -0.412 0.000 0.905 231 E CB 0.822 30.134 29.700 -0.646 0.000 0.984 231 E HN 0.408 nan 8.360 nan 0.000 0.427 232 F N 3.651 123.422 119.950 -0.299 0.000 2.126 232 F HA -0.258 4.270 4.527 0.002 0.000 0.299 232 F C 1.945 177.722 175.800 -0.038 0.000 1.096 232 F CA 1.412 59.360 58.000 -0.086 0.000 1.255 232 F CB -0.104 38.829 39.000 -0.112 0.000 0.997 232 F HN 0.457 nan 8.300 nan 0.000 0.479 233 M N -0.626 118.866 119.600 -0.180 0.000 2.108 233 M HA -0.232 4.249 4.480 0.001 0.000 0.261 233 M C 2.253 178.507 176.300 -0.076 0.000 1.066 233 M CA 1.733 56.914 55.300 -0.199 0.000 1.107 233 M CB -1.991 30.509 32.600 -0.167 0.000 1.356 233 M HN 0.334 nan 8.290 nan 0.000 0.406 234 H N -0.691 118.330 119.070 -0.082 0.000 2.457 234 H HA 0.022 4.579 4.556 0.002 0.000 0.294 234 H C 2.196 177.465 175.328 -0.099 0.000 1.064 234 H CA 0.690 56.689 56.048 -0.081 0.000 1.330 234 H CB 0.141 29.863 29.762 -0.068 0.000 1.395 234 H HN 0.297 nan 8.280 nan 0.000 0.541 235 I N 0.537 121.139 120.570 0.054 0.000 2.233 235 I HA -0.242 3.929 4.170 0.001 0.000 0.243 235 I C 1.988 178.092 176.117 -0.021 0.000 1.093 235 I CA 0.964 62.296 61.300 0.053 0.000 1.380 235 I CB -0.105 38.040 38.000 0.242 0.000 1.067 235 I HN 0.219 nan 8.210 nan 0.000 0.413 236 L N 0.104 121.233 121.223 -0.157 0.000 2.131 236 L HA -0.192 4.149 4.340 0.001 0.000 0.210 236 L C 2.607 179.465 176.870 -0.020 0.000 1.092 236 L CA 1.365 56.122 54.840 -0.137 0.000 0.759 236 L CB -0.991 40.893 42.059 -0.292 0.000 0.903 236 L HN 0.294 nan 8.230 nan 0.000 0.435 237 T N -0.690 113.854 114.554 -0.016 0.000 2.652 237 T HA -0.162 4.188 4.350 0.001 0.000 0.267 237 T C 2.016 176.723 174.700 0.011 0.000 1.039 237 T CA 1.054 63.162 62.100 0.014 0.000 1.153 237 T CB -0.193 68.692 68.868 0.029 0.000 0.863 237 T HN 0.273 nan 8.240 nan 0.000 0.428 238 R N 0.749 121.241 120.500 -0.014 0.000 2.091 238 R HA -0.051 4.290 4.340 0.001 0.000 0.238 238 R C 2.536 178.865 176.300 0.049 0.000 1.136 238 R CA 0.932 57.027 56.100 -0.008 0.000 0.959 238 R CB -1.312 28.950 30.300 -0.064 0.000 0.856 238 R HN 0.324 nan 8.270 nan 0.000 0.437 239 V N 2.362 122.308 119.914 0.055 0.000 2.287 239 V HA -0.285 3.835 4.120 0.001 0.000 0.248 239 V C 1.942 178.108 176.094 0.121 0.000 1.053 239 V CA 1.979 64.325 62.300 0.077 0.000 1.027 239 V CB -0.650 31.200 31.823 0.044 0.000 0.646 239 V HN 0.289 nan 8.190 nan 0.000 0.447 240 N N 0.082 118.851 118.700 0.116 0.000 2.061 240 N HA -0.212 4.528 4.740 0.001 0.000 0.193 240 N C 1.971 177.542 175.510 0.101 0.000 1.030 240 N CA 1.765 54.886 53.050 0.118 0.000 0.856 240 N CB -0.480 38.056 38.487 0.082 0.000 1.023 240 N HN 0.441 nan 8.380 nan 0.000 0.424 241 R N 1.095 121.640 120.500 0.075 0.000 2.081 241 R HA -0.049 4.292 4.340 0.001 0.000 0.235 241 R C 2.077 178.434 176.300 0.095 0.000 1.131 241 R CA 1.302 57.442 56.100 0.066 0.000 0.960 241 R CB -0.041 30.283 30.300 0.039 0.000 0.856 241 R HN 0.171 nan 8.270 nan 0.000 0.436 242 K N -0.047 120.424 120.400 0.118 0.000 2.032 242 K HA -0.125 4.196 4.320 0.001 0.000 0.209 242 K C 1.891 178.656 176.600 0.275 0.000 1.048 242 K CA 1.754 58.143 56.287 0.170 0.000 0.927 242 K CB 0.007 32.612 32.500 0.176 0.000 0.712 242 K HN 0.047 nan 8.250 nan 0.000 0.441 243 V N 1.141 121.184 119.914 0.216 0.000 2.295 243 V HA -0.243 3.878 4.120 0.001 0.000 0.246 243 V C 2.426 178.653 176.094 0.222 0.000 1.049 243 V CA 2.038 64.444 62.300 0.176 0.000 1.024 243 V CB -0.803 31.117 31.823 0.162 0.000 0.648 243 V HN 0.490 nan 8.190 nan 0.000 0.447 244 A N 0.528 123.446 122.820 0.163 0.000 1.972 244 A HA -0.206 4.115 4.320 0.001 0.000 0.219 244 A C 2.406 180.044 177.584 0.090 0.000 1.169 244 A CA 2.626 54.736 52.037 0.122 0.000 0.635 244 A CB -0.673 18.377 19.000 0.083 0.000 0.810 244 A HN 0.664 nan 8.150 nan 0.000 0.446 245 T N -4.010 110.594 114.554 0.082 0.000 3.018 245 T HA 0.171 4.522 4.350 0.001 0.000 0.246 245 T C 1.325 176.008 174.700 -0.029 0.000 1.026 245 T CA 0.780 62.894 62.100 0.024 0.000 1.081 245 T CB -0.043 68.833 68.868 0.013 0.000 0.970 245 T HN 0.486 nan 8.240 nan 0.000 0.475 246 E N -0.053 120.134 120.200 -0.021 0.000 2.479 246 E HA 0.291 4.642 4.350 0.001 0.000 0.193 246 E C -0.837 175.400 176.600 -0.604 0.000 1.049 246 E CA -0.009 56.231 56.400 -0.265 0.000 0.870 246 E CB 0.208 29.720 29.700 -0.313 0.000 0.944 246 E HN 0.505 nan 8.360 nan 0.000 0.492 247 F N 0.508 120.207 119.950 -0.418 0.000 2.546 247 F HA 0.430 4.957 4.527 0.001 0.000 0.320 247 F C -0.065 175.311 175.800 -0.705 0.000 1.076 247 F CA -0.848 56.650 58.000 -0.837 0.000 0.928 247 F CB 2.098 40.170 39.000 -1.546 0.000 1.189 247 F HN -0.290 nan 8.300 nan 0.000 0.465 248 E N 1.214 121.112 120.200 -0.503 0.000 2.406 248 E HA 0.240 4.590 4.350 0.001 0.000 0.297 248 E C -1.215 175.337 176.600 -0.081 0.000 0.917 248 E CA -0.492 55.788 56.400 -0.200 0.000 0.795 248 E CB 1.588 31.196 29.700 -0.153 0.000 1.285 248 E HN 0.664 nan 8.360 nan 0.000 0.400 249 S N 3.005 118.682 115.700 -0.038 0.000 2.573 249 S HA 0.277 4.747 4.470 0.001 0.000 0.277 249 S C -0.273 174.311 174.600 -0.026 0.000 1.346 249 S CA -0.373 57.713 58.200 -0.190 0.000 1.034 249 S CB 0.503 63.034 63.200 -1.115 0.000 0.879 249 S HN 0.408 nan 8.310 nan 0.000 0.528 250 F N 1.298 121.232 119.950 -0.027 0.000 2.507 250 F HA 0.660 5.187 4.527 0.000 0.000 0.325 250 F C -0.174 175.689 175.800 0.105 0.000 1.116 250 F CA -0.180 57.898 58.000 0.131 0.000 0.930 250 F CB 2.003 41.056 39.000 0.087 0.000 1.146 250 F HN 0.811 nan 8.300 nan 0.000 0.447 251 S N 4.918 120.323 115.700 -0.491 0.000 2.535 251 S HA 0.373 4.844 4.470 0.001 0.000 0.272 251 S C 0.223 174.477 174.600 -0.577 0.000 1.149 251 S CA -0.645 57.287 58.200 -0.446 0.000 0.888 251 S CB 0.617 63.825 63.200 0.013 0.000 1.110 251 S HN 0.629 nan 8.310 nan 0.000 0.463 252 F N 1.022 120.820 119.950 -0.254 0.000 2.451 252 F HA 0.070 4.598 4.527 0.001 0.000 0.299 252 F C 1.364 177.094 175.800 -0.116 0.000 1.101 252 F CA 0.086 57.969 58.000 -0.195 0.000 1.436 252 F CB 0.215 39.177 39.000 -0.063 0.000 1.074 252 F HN 0.438 nan 8.300 nan 0.000 0.553 253 D N 0.709 121.164 120.400 0.092 0.000 2.347 253 D HA 0.269 4.909 4.640 0.001 0.000 0.235 253 D C 0.957 177.337 176.300 0.134 0.000 1.149 253 D CA 0.078 54.163 54.000 0.142 0.000 0.850 253 D CB 1.654 42.600 40.800 0.244 0.000 1.061 253 D HN 0.095 nan 8.370 nan 0.000 0.487 254 A N 3.245 126.112 122.820 0.079 0.000 2.024 254 A HA -0.168 4.153 4.320 0.001 0.000 0.220 254 A C 2.020 179.657 177.584 0.089 0.000 1.164 254 A CA 1.704 53.789 52.037 0.081 0.000 0.643 254 A CB -0.443 18.582 19.000 0.043 0.000 0.806 254 A HN 0.647 nan 8.150 nan 0.000 0.451 255 T N -0.792 113.790 114.554 0.048 0.000 2.720 255 T HA -0.139 4.212 4.350 0.001 0.000 0.268 255 T C 1.068 175.650 174.700 -0.196 0.000 1.037 255 T CA 1.631 63.660 62.100 -0.118 0.000 1.144 255 T CB -0.392 68.345 68.868 -0.218 0.000 0.864 255 T HN 0.484 nan 8.240 nan 0.000 0.444 256 F N -0.099 119.914 119.950 0.105 0.000 2.660 256 F HA 0.310 4.838 4.527 0.002 0.000 0.302 256 F C 0.801 176.709 175.800 0.181 0.000 1.103 256 F CA -0.678 57.440 58.000 0.195 0.000 1.340 256 F CB -0.038 39.079 39.000 0.194 0.000 1.048 256 F HN 0.162 nan 8.300 nan 0.000 0.551 257 H N -0.050 119.086 119.070 0.111 0.000 2.479 257 H HA 0.594 5.150 4.556 0.001 0.000 0.335 257 H C 0.697 176.026 175.328 0.001 0.000 1.142 257 H CA -0.507 55.537 56.048 -0.007 0.000 1.234 257 H CB 1.404 31.119 29.762 -0.078 0.000 1.503 257 H HN 0.091 nan 8.280 nan 0.000 0.510 258 A N 2.680 125.047 122.820 -0.755 0.000 2.860 258 A HA -0.189 4.132 4.320 0.001 0.000 0.267 258 A C -0.082 177.400 177.584 -0.169 0.000 1.421 258 A CA 0.823 52.566 52.037 -0.491 0.000 0.831 258 A CB -2.138 16.618 19.000 -0.407 0.000 1.041 258 A HN 0.497 nan 8.150 nan 0.000 0.623 259 K N 0.565 120.889 120.400 -0.126 0.000 2.218 259 K HA 0.525 4.846 4.320 0.001 0.000 0.276 259 K C 0.520 177.177 176.600 0.095 0.000 1.022 259 K CA -0.123 56.188 56.287 0.039 0.000 0.946 259 K CB 0.750 33.389 32.500 0.232 0.000 1.000 259 K HN 0.384 nan 8.250 nan 0.000 0.468 260 K N 1.376 121.895 120.400 0.199 0.000 2.288 260 K HA 0.389 4.710 4.320 0.001 0.000 0.234 260 K C -0.455 176.374 176.600 0.380 0.000 1.037 260 K CA -0.691 55.748 56.287 0.254 0.000 0.914 260 K CB 1.357 33.940 32.500 0.138 0.000 1.197 260 K HN 0.590 nan 8.250 nan 0.000 0.471 261 Q N 0.677 120.704 119.800 0.379 0.000 2.352 261 Q HA 0.480 4.821 4.340 0.001 0.000 0.270 261 Q C -1.893 174.222 176.000 0.191 0.000 1.006 261 Q CA -0.631 55.368 55.803 0.326 0.000 0.880 261 Q CB 1.871 30.919 28.738 0.516 0.000 1.392 261 Q HN 0.498 nan 8.270 nan 0.000 0.401 262 I N 4.647 125.255 120.570 0.064 0.000 2.498 262 I HA 0.586 4.757 4.170 0.001 0.000 0.290 262 I C -2.649 173.474 176.117 0.010 0.000 1.032 262 I CA -2.254 59.072 61.300 0.042 0.000 1.073 262 I CB 2.117 40.111 38.000 -0.010 0.000 1.251 262 I HN 0.550 nan 8.210 nan 0.000 0.426 263 P HA 0.239 nan 4.420 nan 0.000 0.286 263 P C -1.455 175.842 177.300 -0.006 0.000 1.293 263 P CA -0.522 62.559 63.100 -0.032 0.000 0.770 263 P CB 0.543 32.283 31.700 0.066 0.000 1.206 264 C N 1.172 120.475 119.300 0.005 0.000 2.522 264 C HA 0.539 5.000 4.460 0.001 0.000 0.344 264 C C -0.630 174.451 174.990 0.152 0.000 1.104 264 C CA -0.565 58.487 59.018 0.058 0.000 1.317 264 C CB -1.406 26.339 27.740 0.008 0.000 1.896 264 C HN 0.366 nan 8.230 nan 0.000 0.443 265 I N 6.051 126.695 120.570 0.123 0.000 2.371 265 I HA 0.444 4.614 4.170 0.001 0.000 0.290 265 I C -0.259 175.960 176.117 0.170 0.000 1.028 265 I CA -0.155 61.226 61.300 0.136 0.000 1.345 265 I CB 1.322 39.362 38.000 0.067 0.000 1.407 265 I HN 0.307 nan 8.210 nan 0.000 0.501 266 V N 5.188 125.249 119.914 0.244 0.000 2.409 266 V HA 0.297 4.418 4.120 0.001 0.000 0.290 266 V C -0.174 176.103 176.094 0.304 0.000 1.017 266 V CA -0.370 62.101 62.300 0.285 0.000 0.841 266 V CB 1.481 33.542 31.823 0.398 0.000 1.003 266 V HN 0.777 nan 8.190 nan 0.000 0.426 267 S N 6.397 122.228 115.700 0.218 0.000 2.552 267 S HA 0.634 5.105 4.470 0.001 0.000 0.314 267 S C 0.194 174.910 174.600 0.193 0.000 1.099 267 S CA -0.734 57.581 58.200 0.192 0.000 1.070 267 S CB 0.927 64.203 63.200 0.126 0.000 0.998 267 S HN 0.623 nan 8.310 nan 0.000 0.474 268 M N 5.314 125.051 119.600 0.228 0.000 2.685 268 M HA 0.331 4.812 4.480 0.001 0.000 0.355 268 M C -0.579 175.843 176.300 0.204 0.000 1.197 268 M CA -0.105 55.322 55.300 0.212 0.000 0.947 268 M CB -0.852 31.904 32.600 0.259 0.000 1.346 268 M HN 0.401 nan 8.290 nan 0.000 0.516 269 L N 1.935 123.273 121.223 0.191 0.000 2.456 269 L HA 0.128 4.468 4.340 0.001 0.000 0.272 269 L C 1.551 178.523 176.870 0.170 0.000 1.189 269 L CA 0.150 55.130 54.840 0.235 0.000 0.846 269 L CB 0.871 43.081 42.059 0.251 0.000 1.111 269 L HN 0.438 nan 8.230 nan 0.000 0.475 270 T N -1.551 113.103 114.554 0.165 0.000 3.086 270 T HA 0.214 4.564 4.350 0.001 0.000 0.250 270 T C 0.472 175.076 174.700 -0.160 0.000 1.074 270 T CA -0.033 62.073 62.100 0.010 0.000 0.988 270 T CB 0.207 69.084 68.868 0.014 0.000 0.988 270 T HN 0.487 nan 8.240 nan 0.000 0.530 271 K N 0.574 120.789 120.400 -0.308 0.000 2.509 271 K HA 0.464 4.784 4.320 0.001 0.000 0.266 271 K C -1.047 175.426 176.600 -0.213 0.000 0.987 271 K CA -0.861 55.133 56.287 -0.489 0.000 0.868 271 K CB 2.224 34.039 32.500 -1.141 0.000 1.421 271 K HN 0.087 nan 8.250 nan 0.000 0.444 272 E N 1.105 121.218 120.200 -0.144 0.000 2.392 272 E HA 0.065 4.416 4.350 0.001 0.000 0.264 272 E C -1.038 175.543 176.600 -0.032 0.000 1.024 272 E CA -0.167 56.173 56.400 -0.100 0.000 0.903 272 E CB 0.520 30.219 29.700 -0.002 0.000 0.963 272 E HN 0.108 nan 8.360 nan 0.000 0.432 273 L N 4.982 126.092 121.223 -0.189 0.000 2.342 273 L HA 0.350 4.690 4.340 0.001 0.000 0.276 273 L C -1.941 174.644 176.870 -0.475 0.000 0.997 273 L CA -0.569 54.184 54.840 -0.145 0.000 0.838 273 L CB 0.362 42.364 42.059 -0.095 0.000 1.224 273 L HN 0.402 nan 8.230 nan 0.000 0.416 274 Y N 4.692 124.924 120.300 -0.114 0.000 2.393 274 Y HA 0.381 4.932 4.550 0.001 0.000 0.341 274 Y C 0.433 176.263 175.900 -0.117 0.000 0.988 274 Y CA -0.401 57.658 58.100 -0.067 0.000 1.078 274 Y CB 1.504 39.995 38.460 0.052 0.000 1.203 274 Y HN 0.527 nan 8.280 nan 0.000 0.453 275 F N 0.083 120.222 119.950 0.314 0.000 2.293 275 F HA 0.003 4.531 4.527 0.001 0.000 0.297 275 F C 0.263 176.253 175.800 0.316 0.000 1.089 275 F CA 0.296 58.457 58.000 0.268 0.000 1.377 275 F CB -0.145 39.003 39.000 0.247 0.000 1.051 275 F HN 0.375 nan 8.300 nan 0.000 0.511 276 Y N -0.915 119.566 120.300 0.301 0.000 2.403 276 Y HA 0.290 4.841 4.550 0.002 0.000 0.323 276 Y C 0.807 176.822 175.900 0.192 0.000 1.226 276 Y CA -1.519 56.706 58.100 0.209 0.000 1.235 276 Y CB 0.198 38.755 38.460 0.163 0.000 1.248 276 Y HN -0.109 nan 8.280 nan 0.000 0.489 277 H N 0.000 119.170 119.070 0.167 0.000 2.539 277 H HA 0.000 4.557 4.556 0.001 0.000 0.296 277 H CA 0.000 56.096 56.048 0.080 0.000 1.023 277 H CB 0.000 29.780 29.762 0.030 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496