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 3deh_1_C DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAX RGTELDCGIE TXXXXXXXXX DATA SEQUENCE XXKIPVDADF 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 0.000 176.278 176.300 -0.037 0.000 2.045 34 D CA 0.000 53.982 54.000 -0.030 0.000 0.868 34 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 35 N N -0.562 118.123 118.700 -0.025 0.000 2.373 35 N HA 0.051 4.790 4.740 -0.001 0.000 0.181 35 N C 0.504 175.990 175.510 -0.039 0.000 1.082 35 N CA 0.237 53.272 53.050 -0.025 0.000 0.885 35 N CB 0.635 39.129 38.487 0.011 0.000 0.977 35 N HN 0.126 nan 8.380 nan 0.000 0.462 36 S N -0.729 114.965 115.700 -0.011 0.000 2.607 36 S HA 0.390 4.860 4.470 -0.001 0.000 0.303 36 S C -0.622 173.961 174.600 -0.029 0.000 1.086 36 S CA -0.914 57.302 58.200 0.028 0.000 0.995 36 S CB 0.958 64.286 63.200 0.213 0.000 1.084 36 S HN 0.005 nan 8.310 nan 0.000 0.507 37 Y N 1.319 121.652 120.300 0.054 0.000 2.457 37 Y HA 0.248 4.798 4.550 -0.001 0.000 0.341 37 Y C 1.184 177.118 175.900 0.056 0.000 1.240 37 Y CA 0.212 58.331 58.100 0.030 0.000 1.437 37 Y CB 0.568 39.014 38.460 -0.024 0.000 1.328 37 Y HN 0.654 nan 8.280 nan 0.000 0.588 38 K N 2.953 123.524 120.400 0.286 0.000 2.262 38 K HA 0.113 4.432 4.320 -0.001 0.000 0.288 38 K C -0.192 176.576 176.600 0.280 0.000 1.090 38 K CA -0.148 56.295 56.287 0.259 0.000 0.918 38 K CB 0.104 32.798 32.500 0.323 0.000 1.139 38 K HN 0.608 nan 8.250 nan 0.000 0.462 39 M N 2.748 122.460 119.600 0.186 0.000 2.475 39 M HA 0.002 4.482 4.480 -0.001 0.000 0.283 39 M C 0.174 176.563 176.300 0.148 0.000 1.165 39 M CA 0.277 55.655 55.300 0.129 0.000 0.976 39 M CB 0.047 32.679 32.600 0.053 0.000 1.428 39 M HN 0.495 nan 8.290 nan 0.000 0.495 40 D N -1.024 119.486 120.400 0.184 0.000 2.559 40 D HA 0.008 4.648 4.640 -0.001 0.000 0.234 40 D C 0.024 176.386 176.300 0.104 0.000 1.226 40 D CA -0.307 53.758 54.000 0.109 0.000 0.830 40 D CB -0.174 40.650 40.800 0.041 0.000 1.028 40 D HN 0.055 nan 8.370 nan 0.000 0.492 41 Y N 1.534 121.835 120.300 0.002 0.000 2.321 41 Y HA 0.112 4.662 4.550 -0.001 0.000 0.353 41 Y C -0.521 175.376 175.900 -0.005 0.000 1.276 41 Y CA -1.252 56.849 58.100 0.002 0.000 1.545 41 Y CB -0.322 38.142 38.460 0.006 0.000 1.377 41 Y HN -0.094 nan 8.280 nan 0.000 0.650 42 P HA -0.121 nan 4.420 nan 0.000 0.217 42 P C -0.652 176.686 177.300 0.063 0.000 1.150 42 P CA 1.478 64.625 63.100 0.080 0.000 0.832 42 P CB 0.387 32.125 31.700 0.063 0.000 0.787 43 E N -1.403 118.842 120.200 0.075 0.000 2.238 43 E HA 0.269 4.618 4.350 -0.001 0.000 0.267 43 E C 1.063 177.642 176.600 -0.035 0.000 0.887 43 E CA -0.747 55.660 56.400 0.012 0.000 0.769 43 E CB 1.398 31.106 29.700 0.014 0.000 1.187 43 E HN -0.212 nan 8.360 nan 0.000 0.416 44 M N 1.031 120.542 119.600 -0.149 0.000 2.159 44 M HA 0.011 4.490 4.480 -0.001 0.000 0.263 44 M C 0.894 177.027 176.300 -0.277 0.000 1.063 44 M CA 1.551 56.654 55.300 -0.328 0.000 1.110 44 M CB -0.870 31.285 32.600 -0.742 0.000 1.374 44 M HN 0.828 nan 8.290 nan 0.000 0.411 45 G N -0.001 108.718 108.800 -0.135 0.000 2.347 45 G HA2 0.161 4.121 3.960 -0.001 0.000 0.341 45 G HA3 0.161 4.121 3.960 -0.001 0.000 0.341 45 G C -1.610 173.448 174.900 0.265 0.000 1.287 45 G CA -0.740 44.430 45.100 0.117 0.000 0.984 45 G HN 0.341 nan 8.290 nan 0.000 0.526 46 L N -1.912 119.503 121.223 0.320 0.000 2.325 46 L HA 0.846 5.186 4.340 -0.001 0.000 0.278 46 L C 0.472 177.383 176.870 0.068 0.000 1.023 46 L CA -1.208 53.781 54.840 0.247 0.000 0.811 46 L CB 1.549 43.744 42.059 0.227 0.000 1.249 46 L HN 0.987 nan 8.230 nan 0.000 0.431 47 C N 5.338 124.580 119.300 -0.098 0.000 2.271 47 C HA 0.669 5.128 4.460 -0.001 0.000 0.323 47 C C -0.186 174.599 174.990 -0.342 0.000 1.245 47 C CA -0.523 58.208 59.018 -0.478 0.000 1.548 47 C CB -0.619 26.714 27.740 -0.678 0.000 2.214 47 C HN 0.684 nan 8.230 nan 0.000 0.477 48 I N 7.953 128.285 120.570 -0.397 0.000 2.297 48 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 48 I C 0.223 176.190 176.117 -0.249 0.000 1.033 48 I CA -0.409 60.767 61.300 -0.207 0.000 1.253 48 I CB 0.872 38.841 38.000 -0.051 0.000 1.396 48 I HN 0.574 nan 8.210 nan 0.000 0.476 49 I N 7.370 127.840 120.570 -0.167 0.000 2.330 49 I HA 0.379 4.549 4.170 -0.001 0.000 0.289 49 I C 0.063 176.142 176.117 -0.062 0.000 1.001 49 I CA -0.426 60.793 61.300 -0.135 0.000 1.193 49 I CB 1.239 39.169 38.000 -0.116 0.000 1.345 49 I HN 0.310 nan 8.210 nan 0.000 0.461 50 I N 6.515 127.061 120.570 -0.040 0.000 2.312 50 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 50 I C 0.118 176.237 176.117 0.004 0.000 1.008 50 I CA -0.229 61.069 61.300 -0.003 0.000 1.226 50 I CB 0.938 38.955 38.000 0.027 0.000 1.371 50 I HN 0.626 nan 8.210 nan 0.000 0.468 51 N N 6.167 124.866 118.700 -0.002 0.000 2.696 51 N HA 0.232 4.971 4.740 -0.001 0.000 0.246 51 N C -1.093 174.407 175.510 -0.016 0.000 1.057 51 N CA -0.553 52.497 53.050 -0.000 0.000 0.867 51 N CB 0.622 39.106 38.487 -0.005 0.000 1.141 51 N HN 0.515 nan 8.380 nan 0.000 0.517 52 N N 2.692 121.388 118.700 -0.007 0.000 2.414 52 N HA 0.092 4.832 4.740 -0.001 0.000 0.256 52 N C 0.581 176.057 175.510 -0.055 0.000 1.029 52 N CA -0.118 52.874 53.050 -0.097 0.000 0.948 52 N CB 2.031 40.453 38.487 -0.108 0.000 1.102 52 N HN 0.598 nan 8.380 nan 0.000 0.496 53 K N 1.871 122.207 120.400 -0.108 0.000 2.225 53 K HA 0.215 4.535 4.320 -0.001 0.000 0.204 53 K C -0.242 176.397 176.600 0.065 0.000 1.047 53 K CA 0.369 56.670 56.287 0.024 0.000 0.970 53 K CB 0.411 32.919 32.500 0.014 0.000 0.939 53 K HN 0.374 nan 8.250 nan 0.000 0.472 54 N N 0.277 118.896 118.700 -0.135 0.000 2.361 54 N HA 0.260 5.000 4.740 -0.001 0.000 0.302 54 N C -1.400 173.959 175.510 -0.252 0.000 1.074 54 N CA -0.281 52.760 53.050 -0.015 0.000 0.850 54 N CB 1.308 39.805 38.487 0.016 0.000 1.228 54 N HN -0.078 nan 8.380 nan 0.000 0.491 55 F N 0.057 120.087 119.950 0.132 0.000 2.546 55 F HA 0.324 4.850 4.527 -0.001 0.000 0.320 55 F C 1.091 177.015 175.800 0.207 0.000 1.076 55 F CA -0.725 57.375 58.000 0.167 0.000 0.928 55 F CB 0.906 39.969 39.000 0.104 0.000 1.189 55 F HN 0.247 nan 8.300 nan 0.000 0.465 56 H N 3.028 122.205 119.070 0.178 0.000 2.928 56 H HA 0.050 4.605 4.556 -0.001 0.000 0.338 56 H C 0.634 176.024 175.328 0.103 0.000 1.047 56 H CA -0.317 55.795 56.048 0.108 0.000 1.435 56 H CB 1.141 30.957 29.762 0.090 0.000 1.428 56 H HN 0.495 nan 8.280 nan 0.000 0.590 57 K N 1.752 122.242 120.400 0.150 0.000 2.360 57 K HA -0.119 4.201 4.320 -0.001 0.000 0.201 57 K C 1.869 178.521 176.600 0.088 0.000 1.046 57 K CA 1.073 57.416 56.287 0.092 0.000 0.940 57 K CB -0.118 32.410 32.500 0.047 0.000 0.748 57 K HN 0.562 nan 8.250 nan 0.000 0.465 58 S N 0.340 116.116 115.700 0.126 0.000 2.522 58 S HA -0.066 4.404 4.470 -0.001 0.000 0.227 58 S C 1.867 176.518 174.600 0.086 0.000 0.986 58 S CA 1.122 59.383 58.200 0.101 0.000 0.929 58 S CB -0.396 62.879 63.200 0.125 0.000 0.769 58 S HN 0.414 nan 8.310 nan 0.000 0.529 59 T N -3.260 111.353 114.554 0.099 0.000 3.057 59 T HA 0.470 4.819 4.350 -0.001 0.000 0.254 59 T C 1.829 176.504 174.700 -0.042 0.000 1.094 59 T CA 0.762 62.892 62.100 0.049 0.000 1.088 59 T CB -0.416 68.507 68.868 0.091 0.000 0.934 59 T HN 1.028 nan 8.240 nan 0.000 0.497 60 G N 1.716 110.498 108.800 -0.029 0.000 2.257 60 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 60 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 60 G C 0.180 174.984 174.900 -0.160 0.000 0.984 60 G CA 0.525 45.578 45.100 -0.078 0.000 0.626 60 G HN 0.591 nan 8.290 nan 0.000 0.540 61 M N 2.132 121.581 119.600 -0.251 0.000 2.243 61 M HA 0.357 4.837 4.480 -0.001 0.000 0.341 61 M C 1.344 177.460 176.300 -0.307 0.000 1.130 61 M CA 0.691 55.684 55.300 -0.512 0.000 1.162 61 M CB 0.542 32.578 32.600 -0.939 0.000 1.497 61 M HN 0.396 nan 8.290 nan 0.000 0.456 62 T N -0.517 113.843 114.554 -0.323 0.000 2.849 62 T HA 0.234 4.584 4.350 -0.001 0.000 0.284 62 T C 0.266 175.080 174.700 0.190 0.000 1.004 62 T CA -1.006 61.076 62.100 -0.031 0.000 1.021 62 T CB 1.207 70.058 68.868 -0.028 0.000 1.013 62 T HN 0.591 nan 8.240 nan 0.000 0.527 63 S N 0.180 115.991 115.700 0.184 0.000 2.531 63 S HA 0.183 4.652 4.470 -0.001 0.000 0.279 63 S C 0.534 175.233 174.600 0.165 0.000 1.305 63 S CA -0.704 57.632 58.200 0.227 0.000 1.058 63 S CB -0.135 63.150 63.200 0.143 0.000 0.899 63 S HN 0.549 nan 8.310 nan 0.000 0.493 64 R N 3.414 124.017 120.500 0.172 0.000 4.071 64 R HA 0.152 4.491 4.340 -0.001 0.000 0.220 64 R C -0.019 176.312 176.300 0.052 0.000 1.614 64 R CA -0.222 55.908 56.100 0.049 0.000 1.505 64 R CB -0.034 30.260 30.300 -0.011 0.000 1.384 64 R HN 0.515 nan 8.270 nan 0.000 0.758 65 S N 0.329 116.063 115.700 0.056 0.000 2.563 65 S HA 0.130 4.599 4.470 -0.001 0.000 0.294 65 S C 1.490 176.119 174.600 0.049 0.000 1.279 65 S CA 0.500 58.732 58.200 0.053 0.000 1.069 65 S CB 0.934 64.166 63.200 0.054 0.000 0.828 65 S HN 0.862 nan 8.310 nan 0.000 0.497 66 G N 1.882 110.710 108.800 0.048 0.000 2.176 66 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.253 66 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.253 66 G C 0.877 175.803 174.900 0.043 0.000 0.979 66 G CA 0.588 45.718 45.100 0.050 0.000 0.641 66 G HN 0.822 nan 8.290 nan 0.000 0.530 67 T N 0.260 114.835 114.554 0.035 0.000 2.881 67 T HA -0.049 4.300 4.350 -0.001 0.000 0.270 67 T C 1.972 176.688 174.700 0.027 0.000 1.068 67 T CA 2.025 64.142 62.100 0.029 0.000 1.131 67 T CB -0.382 68.501 68.868 0.025 0.000 0.871 67 T HN 0.460 nan 8.240 nan 0.000 0.479 68 D N 0.664 121.080 120.400 0.026 0.000 2.218 68 D HA -0.061 4.578 4.640 -0.001 0.000 0.204 68 D C 2.092 178.406 176.300 0.023 0.000 0.976 68 D CA 0.769 54.782 54.000 0.021 0.000 0.853 68 D CB -0.095 40.717 40.800 0.020 0.000 0.939 68 D HN 0.373 nan 8.370 nan 0.000 0.481 69 V N 1.451 121.384 119.914 0.031 0.000 2.515 69 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 69 V C 1.941 178.054 176.094 0.032 0.000 1.058 69 V CA 1.479 63.800 62.300 0.034 0.000 1.064 69 V CB -0.296 31.555 31.823 0.046 0.000 0.675 69 V HN 0.000 nan 8.190 nan 0.000 0.461 70 D N 0.617 121.036 120.400 0.033 0.000 2.091 70 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 70 D C 2.304 178.616 176.300 0.020 0.000 0.980 70 D CA 1.667 55.684 54.000 0.028 0.000 0.831 70 D CB -0.506 40.313 40.800 0.033 0.000 0.987 70 D HN 0.356 nan 8.370 nan 0.000 0.460 71 A N 1.352 124.182 122.820 0.016 0.000 1.869 71 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 71 A C 2.345 179.937 177.584 0.012 0.000 1.203 71 A CA 3.161 55.203 52.037 0.009 0.000 0.638 71 A CB -1.150 17.853 19.000 0.005 0.000 0.831 71 A HN 0.259 nan 8.150 nan 0.000 0.450 72 A N -0.056 122.772 122.820 0.013 0.000 1.892 72 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 72 A C 2.007 179.598 177.584 0.013 0.000 1.188 72 A CA 2.465 54.509 52.037 0.013 0.000 0.631 72 A CB -0.797 18.210 19.000 0.013 0.000 0.822 72 A HN 0.648 nan 8.150 nan 0.000 0.447 73 N N -0.291 118.416 118.700 0.011 0.000 2.331 73 N HA -0.022 4.717 4.740 -0.001 0.000 0.180 73 N C 1.447 176.958 175.510 0.001 0.000 1.019 73 N CA 1.235 54.285 53.050 0.001 0.000 0.881 73 N CB -0.394 38.093 38.487 0.000 0.000 0.972 73 N HN 0.489 nan 8.380 nan 0.000 0.435 74 L N -0.209 121.033 121.223 0.031 0.000 2.131 74 L HA 0.051 4.391 4.340 -0.001 0.000 0.206 74 L C 2.621 179.580 176.870 0.149 0.000 1.087 74 L CA 0.616 55.518 54.840 0.104 0.000 0.767 74 L CB -0.304 41.814 42.059 0.098 0.000 0.917 74 L HN 0.170 nan 8.230 nan 0.000 0.441 75 R N 0.200 120.742 120.500 0.070 0.000 2.081 75 R HA -0.225 4.114 4.340 -0.001 0.000 0.235 75 R C 2.172 178.504 176.300 0.054 0.000 1.131 75 R CA 1.657 57.792 56.100 0.059 0.000 0.960 75 R CB 0.034 30.349 30.300 0.025 0.000 0.856 75 R HN 0.204 nan 8.270 nan 0.000 0.436 76 E N -0.265 119.949 120.200 0.022 0.000 2.017 76 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 76 E C 1.707 178.289 176.600 -0.031 0.000 0.997 76 E CA 2.407 58.805 56.400 -0.003 0.000 0.804 76 E CB -0.320 29.369 29.700 -0.018 0.000 0.757 76 E HN 0.240 nan 8.360 nan 0.000 0.448 77 T N -0.131 114.374 114.554 -0.082 0.000 2.759 77 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 77 T C 1.450 175.958 174.700 -0.320 0.000 1.042 77 T CA 1.440 63.403 62.100 -0.229 0.000 1.140 77 T CB -0.390 68.279 68.868 -0.331 0.000 0.864 77 T HN 0.118 nan 8.240 nan 0.000 0.455 78 F N 0.795 120.680 119.950 -0.108 0.000 2.270 78 F HA 0.224 4.751 4.527 -0.001 0.000 0.295 78 F C 2.570 178.392 175.800 0.036 0.000 1.087 78 F CA 0.340 58.285 58.000 -0.092 0.000 1.365 78 F CB -0.226 38.639 39.000 -0.224 0.000 1.056 78 F HN -0.095 nan 8.300 nan 0.000 0.506 79 R N 0.257 120.856 120.500 0.164 0.000 2.083 79 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 79 R C 1.677 178.016 176.300 0.064 0.000 1.137 79 R CA 1.712 57.877 56.100 0.108 0.000 0.951 79 R CB -0.559 29.778 30.300 0.062 0.000 0.851 79 R HN 0.194 nan 8.270 nan 0.000 0.434 80 N N 0.231 118.940 118.700 0.016 0.000 2.520 80 N HA -0.061 4.678 4.740 -0.001 0.000 0.185 80 N C 1.095 176.591 175.510 -0.022 0.000 1.068 80 N CA 0.593 53.633 53.050 -0.016 0.000 0.911 80 N CB 0.117 38.573 38.487 -0.051 0.000 0.961 80 N HN 0.177 nan 8.380 nan 0.000 0.446 81 L N -0.387 120.833 121.223 -0.006 0.000 2.592 81 L HA 0.131 4.471 4.340 -0.001 0.000 0.227 81 L C 0.082 176.994 176.870 0.071 0.000 1.127 81 L CA 0.115 54.962 54.840 0.013 0.000 0.884 81 L CB 0.081 42.105 42.059 -0.057 0.000 1.065 81 L HN 0.028 nan 8.230 nan 0.000 0.457 82 K N -0.088 120.350 120.400 0.063 0.000 3.203 82 K HA -0.208 4.111 4.320 -0.001 0.000 0.270 82 K C -1.163 175.393 176.600 -0.073 0.000 1.132 82 K CA 0.476 56.762 56.287 -0.002 0.000 0.794 82 K CB -1.820 30.656 32.500 -0.039 0.000 1.270 82 K HN 0.175 nan 8.250 nan 0.000 0.491 83 Y N 0.068 120.405 120.300 0.061 0.000 2.487 83 Y HA 0.298 4.847 4.550 -0.001 0.000 0.337 83 Y C 0.752 176.669 175.900 0.028 0.000 1.076 83 Y CA -0.838 57.294 58.100 0.053 0.000 1.115 83 Y CB 1.599 40.100 38.460 0.068 0.000 1.235 83 Y HN 0.132 nan 8.280 nan 0.000 0.468 84 E N 2.613 122.924 120.200 0.185 0.000 1.865 84 E HA 0.230 4.579 4.350 -0.001 0.000 0.269 84 E C -1.303 175.352 176.600 0.091 0.000 1.177 84 E CA -0.236 56.230 56.400 0.109 0.000 0.932 84 E CB 0.223 29.972 29.700 0.082 0.000 1.066 84 E HN 0.382 nan 8.360 nan 0.000 0.405 85 V N 5.842 125.797 119.914 0.069 0.000 2.455 85 V HA 0.195 4.315 4.120 -0.001 0.000 0.273 85 V C 0.403 176.497 176.094 0.001 0.000 1.045 85 V CA -0.039 62.268 62.300 0.012 0.000 0.976 85 V CB 0.903 32.741 31.823 0.024 0.000 0.993 85 V HN 0.567 nan 8.190 nan 0.000 0.475 86 R N 3.998 124.484 120.500 -0.023 0.000 2.358 86 R HA 0.344 4.684 4.340 -0.001 0.000 0.309 86 R C -0.536 175.748 176.300 -0.027 0.000 1.026 86 R CA -0.554 55.540 56.100 -0.010 0.000 0.909 86 R CB 1.064 31.370 30.300 0.010 0.000 1.153 86 R HN 0.670 nan 8.270 nan 0.000 0.515 87 N N 1.632 120.320 118.700 -0.020 0.000 2.530 87 N HA 0.091 4.830 4.740 -0.001 0.000 0.273 87 N C -0.894 174.608 175.510 -0.013 0.000 1.173 87 N CA 0.214 53.251 53.050 -0.022 0.000 0.967 87 N CB 0.721 39.200 38.487 -0.013 0.000 1.109 87 N HN 0.225 nan 8.380 nan 0.000 0.453 88 K N 1.707 122.098 120.400 -0.014 0.000 2.716 88 K HA 0.334 4.654 4.320 -0.001 0.000 0.249 88 K C -1.555 175.038 176.600 -0.011 0.000 1.004 88 K CA -0.710 55.572 56.287 -0.008 0.000 0.968 88 K CB 0.487 32.986 32.500 -0.001 0.000 1.214 88 K HN 0.554 nan 8.250 nan 0.000 0.476 89 N N 2.377 121.069 118.700 -0.014 0.000 2.518 89 N HA 0.126 4.865 4.740 -0.001 0.000 0.283 89 N C -0.842 174.647 175.510 -0.035 0.000 1.119 89 N CA -0.073 52.963 53.050 -0.023 0.000 0.983 89 N CB 0.855 39.331 38.487 -0.019 0.000 1.139 89 N HN 0.529 nan 8.380 nan 0.000 0.465 90 D N 0.298 120.659 120.400 -0.067 0.000 2.697 90 D HA -0.163 4.476 4.640 -0.001 0.000 0.238 90 D C -0.491 175.768 176.300 -0.067 0.000 1.152 90 D CA 0.662 54.600 54.000 -0.104 0.000 0.666 90 D CB -0.966 39.785 40.800 -0.082 0.000 1.037 90 D HN 0.404 nan 8.370 nan 0.000 0.423 91 L N 0.371 121.561 121.223 -0.055 0.000 2.350 91 L HA 0.299 4.639 4.340 -0.001 0.000 0.275 91 L C 1.778 178.628 176.870 -0.034 0.000 1.099 91 L CA -0.476 54.350 54.840 -0.024 0.000 0.808 91 L CB 1.032 43.090 42.059 -0.001 0.000 1.149 91 L HN 0.129 nan 8.230 nan 0.000 0.442 92 T N -0.514 114.026 114.554 -0.024 0.000 2.726 92 T HA 0.141 4.491 4.350 -0.001 0.000 0.294 92 T C 1.258 175.952 174.700 -0.009 0.000 1.013 92 T CA -0.503 61.568 62.100 -0.048 0.000 0.996 92 T CB 0.758 69.597 68.868 -0.047 0.000 1.016 92 T HN 0.737 nan 8.240 nan 0.000 0.529 93 R N 0.823 121.318 120.500 -0.007 0.000 2.083 93 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 93 R C 1.981 178.294 176.300 0.022 0.000 1.137 93 R CA 1.789 57.897 56.100 0.014 0.000 0.951 93 R CB -0.893 29.408 30.300 0.003 0.000 0.851 93 R HN 0.695 nan 8.270 nan 0.000 0.434 94 E N 1.031 121.238 120.200 0.013 0.000 2.085 94 E HA -0.177 4.172 4.350 -0.001 0.000 0.194 94 E C 1.916 178.525 176.600 0.016 0.000 0.994 94 E CA 1.899 58.310 56.400 0.019 0.000 0.801 94 E CB -0.078 29.631 29.700 0.015 0.000 0.743 94 E HN 0.573 nan 8.360 nan 0.000 0.453 95 E N -0.209 119.998 120.200 0.012 0.000 2.208 95 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 95 E C 1.976 178.584 176.600 0.013 0.000 0.988 95 E CA 0.470 56.874 56.400 0.008 0.000 0.828 95 E CB -0.020 29.685 29.700 0.008 0.000 0.763 95 E HN 0.278 nan 8.360 nan 0.000 0.478 96 I N 0.406 120.994 120.570 0.029 0.000 2.202 96 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 96 I C 2.280 178.428 176.117 0.051 0.000 1.091 96 I CA 0.726 62.058 61.300 0.053 0.000 1.368 96 I CB -0.164 37.883 38.000 0.077 0.000 1.058 96 I HN -0.034 nan 8.210 nan 0.000 0.410 97 V N 0.719 120.668 119.914 0.057 0.000 2.233 97 V HA -0.354 3.766 4.120 -0.001 0.000 0.247 97 V C 2.490 178.500 176.094 -0.140 0.000 1.050 97 V CA 2.330 64.661 62.300 0.052 0.000 1.010 97 V CB -0.771 31.135 31.823 0.137 0.000 0.637 97 V HN 0.516 nan 8.190 nan 0.000 0.444 98 E N -0.124 120.029 120.200 -0.079 0.000 2.108 98 E HA -0.332 4.017 4.350 -0.001 0.000 0.203 98 E C 2.137 178.653 176.600 -0.140 0.000 1.022 98 E CA 2.331 58.668 56.400 -0.104 0.000 0.823 98 E CB -0.209 29.465 29.700 -0.043 0.000 0.744 98 E HN 0.497 nan 8.360 nan 0.000 0.456 99 L N 0.041 121.211 121.223 -0.088 0.000 2.109 99 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 99 L C 2.261 179.094 176.870 -0.061 0.000 1.086 99 L CA 1.486 56.297 54.840 -0.048 0.000 0.760 99 L CB -0.287 41.777 42.059 0.009 0.000 0.910 99 L HN 0.159 nan 8.230 nan 0.000 0.437 100 M N -0.565 118.976 119.600 -0.099 0.000 2.132 100 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 100 M C 2.486 178.505 176.300 -0.470 0.000 1.065 100 M CA 1.493 56.761 55.300 -0.054 0.000 1.122 100 M CB -1.142 31.537 32.600 0.133 0.000 1.365 100 M HN 0.304 nan 8.290 nan 0.000 0.411 101 R N 0.821 120.779 120.500 -0.903 0.000 2.112 101 R HA -0.212 4.128 4.340 -0.001 0.000 0.242 101 R C 1.701 177.783 176.300 -0.363 0.000 1.137 101 R CA 2.253 57.871 56.100 -0.803 0.000 0.944 101 R CB -0.157 29.764 30.300 -0.633 0.000 0.857 101 R HN 0.345 nan 8.270 nan 0.000 0.435 102 D N -0.641 119.620 120.400 -0.233 0.000 2.117 102 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 102 D C 1.938 178.191 176.300 -0.077 0.000 0.987 102 D CA 1.217 55.144 54.000 -0.122 0.000 0.829 102 D CB -0.244 40.510 40.800 -0.077 0.000 0.961 102 D HN 0.124 nan 8.370 nan 0.000 0.460 103 V N 1.511 121.404 119.914 -0.036 0.000 2.427 103 V HA -0.215 3.905 4.120 -0.001 0.000 0.248 103 V C 2.650 178.804 176.094 0.101 0.000 1.051 103 V CA 1.914 64.263 62.300 0.081 0.000 1.048 103 V CB -0.621 31.335 31.823 0.222 0.000 0.666 103 V HN 0.261 nan 8.190 nan 0.000 0.456 104 S N -0.279 115.323 115.700 -0.164 0.000 2.368 104 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 104 S C 1.859 176.396 174.600 -0.105 0.000 1.029 104 S CA 0.809 58.806 58.200 -0.339 0.000 0.988 104 S CB -0.386 62.315 63.200 -0.831 0.000 0.838 104 S HN 0.443 nan 8.310 nan 0.000 0.462 105 K N 1.737 122.069 120.400 -0.113 0.000 2.574 105 K HA 0.192 4.512 4.320 -0.001 0.000 0.193 105 K C 0.681 177.256 176.600 -0.043 0.000 1.035 105 K CA 0.340 56.588 56.287 -0.065 0.000 0.982 105 K CB -0.215 32.241 32.500 -0.072 0.000 0.795 105 K HN 0.654 nan 8.250 nan 0.000 0.491 106 E N 0.748 120.924 120.200 -0.040 0.000 2.397 106 E HA -0.012 4.337 4.350 -0.001 0.000 0.254 106 E C -0.692 175.808 176.600 -0.167 0.000 1.231 106 E CA -0.115 56.207 56.400 -0.130 0.000 0.954 106 E CB 0.487 30.049 29.700 -0.231 0.000 1.024 106 E HN -0.040 nan 8.360 nan 0.000 0.481 107 D N -0.131 120.127 120.400 -0.237 0.000 2.443 107 D HA 0.085 4.725 4.640 -0.001 0.000 0.221 107 D C -0.127 176.033 176.300 -0.234 0.000 1.097 107 D CA -0.133 53.777 54.000 -0.151 0.000 0.865 107 D CB 0.340 41.096 40.800 -0.073 0.000 1.034 107 D HN 0.379 nan 8.370 nan 0.000 0.511 108 H N 2.018 121.079 119.070 -0.014 0.000 2.520 108 H HA 0.049 4.605 4.556 -0.001 0.000 0.284 108 H C 1.764 177.077 175.328 -0.025 0.000 1.037 108 H CA 0.263 56.297 56.048 -0.022 0.000 1.168 108 H CB 0.489 30.227 29.762 -0.040 0.000 1.497 108 H HN 0.429 nan 8.280 nan 0.000 0.547 109 S N 1.188 116.944 115.700 0.093 0.000 2.402 109 S HA -0.163 4.307 4.470 -0.001 0.000 0.233 109 S C 1.618 176.329 174.600 0.186 0.000 1.030 109 S CA 1.054 59.323 58.200 0.115 0.000 1.003 109 S CB -0.127 63.130 63.200 0.095 0.000 0.813 109 S HN 0.298 nan 8.310 nan 0.000 0.477 110 K N 0.516 121.003 120.400 0.146 0.000 2.410 110 K HA 0.269 4.588 4.320 -0.001 0.000 0.200 110 K C -0.108 176.593 176.600 0.168 0.000 1.023 110 K CA -0.097 56.322 56.287 0.219 0.000 1.149 110 K CB 0.315 32.888 32.500 0.121 0.000 0.859 110 K HN 0.274 nan 8.250 nan 0.000 0.514 111 R N -0.211 120.293 120.500 0.006 0.000 2.387 111 R HA 0.212 4.551 4.340 -0.001 0.000 0.314 111 R C 0.598 176.678 176.300 -0.366 0.000 0.958 111 R CA -0.232 55.824 56.100 -0.073 0.000 0.846 111 R CB 1.576 31.913 30.300 0.062 0.000 1.147 111 R HN -0.055 nan 8.270 nan 0.000 0.447 112 S N 0.567 116.081 115.700 -0.310 0.000 2.400 112 S HA -0.121 4.349 4.470 -0.001 0.000 0.232 112 S C 0.651 175.082 174.600 -0.282 0.000 1.025 112 S CA 1.429 59.405 58.200 -0.373 0.000 0.993 112 S CB -0.041 63.097 63.200 -0.103 0.000 0.808 112 S HN 0.813 nan 8.310 nan 0.000 0.478 113 S N -0.874 114.743 115.700 -0.139 0.000 2.661 113 S HA 0.676 5.146 4.470 -0.001 0.000 0.268 113 S C -1.587 173.057 174.600 0.074 0.000 1.162 113 S CA -1.015 57.137 58.200 -0.081 0.000 0.817 113 S CB 1.253 64.421 63.200 -0.052 0.000 1.141 113 S HN 0.137 nan 8.310 nan 0.000 0.477 114 F N 0.813 120.640 119.950 -0.205 0.000 2.569 114 F HA 0.775 5.302 4.527 -0.001 0.000 0.312 114 F C -1.723 173.810 175.800 -0.445 0.000 1.109 114 F CA -0.732 57.095 58.000 -0.288 0.000 0.919 114 F CB 1.958 40.702 39.000 -0.427 0.000 1.211 114 F HN 0.589 nan 8.300 nan 0.000 0.446 115 V N 5.453 124.561 119.914 -1.344 0.000 2.483 115 V HA 0.368 4.488 4.120 -0.001 0.000 0.297 115 V C -0.881 174.198 176.094 -1.692 0.000 1.027 115 V CA -0.891 60.569 62.300 -1.399 0.000 0.855 115 V CB 1.367 32.446 31.823 -1.241 0.000 0.995 115 V HN 0.991 nan 8.190 nan 0.000 0.424 116 C N 6.312 124.634 119.300 -1.630 0.000 2.322 116 C HA 0.819 5.279 4.460 -0.001 0.000 0.324 116 C C -0.183 174.437 174.990 -0.617 0.000 1.284 116 C CA -0.164 58.205 59.018 -1.083 0.000 1.606 116 C CB 0.528 27.664 27.740 -1.008 0.000 2.251 116 C HN 0.727 nan 8.230 nan 0.000 0.502 117 V N 7.607 127.274 119.914 -0.411 0.000 2.459 117 V HA 0.520 4.640 4.120 -0.001 0.000 0.295 117 V C -0.289 175.755 176.094 -0.083 0.000 1.029 117 V CA -0.373 61.797 62.300 -0.216 0.000 0.874 117 V CB 1.514 33.203 31.823 -0.224 0.000 0.985 117 V HN 0.750 nan 8.190 nan 0.000 0.438 118 L N 6.061 127.287 121.223 0.004 0.000 2.325 118 L HA 0.627 4.967 4.340 -0.001 0.000 0.281 118 L C -0.844 176.067 176.870 0.068 0.000 1.004 118 L CA -0.390 54.482 54.840 0.052 0.000 0.823 118 L CB 1.633 43.751 42.059 0.098 0.000 1.236 118 L HN 0.419 nan 8.230 nan 0.000 0.415 119 L N 3.077 124.338 121.223 0.062 0.000 2.345 119 L HA 0.720 5.060 4.340 -0.001 0.000 0.274 119 L C -0.160 176.760 176.870 0.084 0.000 0.999 119 L CA -0.045 54.832 54.840 0.061 0.000 0.849 119 L CB 1.586 43.668 42.059 0.039 0.000 1.220 119 L HN 0.688 nan 8.230 nan 0.000 0.422 120 S N 0.225 115.980 115.700 0.091 0.000 2.655 120 S HA 0.413 4.883 4.470 -0.001 0.000 0.266 120 S C -1.082 173.559 174.600 0.069 0.000 1.149 120 S CA -0.739 57.559 58.200 0.163 0.000 0.818 120 S CB 1.140 64.521 63.200 0.302 0.000 1.130 120 S HN 0.590 nan 8.310 nan 0.000 0.476 121 H N 0.228 119.389 119.070 0.151 0.000 2.757 121 H HA 0.505 5.060 4.556 -0.001 0.000 0.370 121 H C 0.647 176.118 175.328 0.237 0.000 1.172 121 H CA 1.006 57.043 56.048 -0.019 0.000 1.426 121 H CB 0.689 30.189 29.762 -0.436 0.000 1.438 121 H HN 0.831 nan 8.280 nan 0.000 0.612 122 G N 0.514 109.515 108.800 0.335 0.000 2.649 122 G HA2 0.456 4.416 3.960 -0.001 0.000 0.290 122 G HA3 0.456 4.416 3.960 -0.001 0.000 0.290 122 G C -1.238 173.837 174.900 0.291 0.000 1.426 122 G CA -0.622 44.702 45.100 0.373 0.000 0.794 122 G HN 0.528 nan 8.290 nan 0.000 0.483 123 E N -0.897 119.436 120.200 0.222 0.000 2.446 123 E HA 0.378 4.728 4.350 -0.001 0.000 0.276 123 E C -1.153 175.480 176.600 0.055 0.000 0.969 123 E CA -0.957 55.519 56.400 0.127 0.000 0.800 123 E CB 2.422 32.207 29.700 0.142 0.000 1.341 123 E HN 0.432 nan 8.360 nan 0.000 0.460 124 E N 0.227 120.432 120.200 0.010 0.000 2.729 124 E HA 0.037 4.386 4.350 -0.001 0.000 0.246 124 E C 0.613 177.195 176.600 -0.030 0.000 0.984 124 E CA 1.707 58.087 56.400 -0.032 0.000 0.951 124 E CB -0.305 29.362 29.700 -0.055 0.000 0.914 124 E HN 0.713 nan 8.360 nan 0.000 0.509 125 G N 3.995 112.783 108.800 -0.021 0.000 2.155 125 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.257 125 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.257 125 G C 0.226 175.117 174.900 -0.015 0.000 0.983 125 G CA 0.389 45.479 45.100 -0.017 0.000 0.676 125 G HN 0.506 nan 8.290 nan 0.000 0.528 126 I N 1.416 121.984 120.570 -0.004 0.000 2.569 126 I HA 0.533 4.702 4.170 -0.001 0.000 0.290 126 I C -0.004 176.108 176.117 -0.009 0.000 1.088 126 I CA -1.363 59.900 61.300 -0.062 0.000 1.047 126 I CB 1.910 39.815 38.000 -0.159 0.000 1.237 126 I HN 0.152 nan 8.210 nan 0.000 0.421 127 I N 2.558 123.113 120.570 -0.024 0.000 2.562 127 I HA 0.560 4.730 4.170 -0.001 0.000 0.301 127 I C -1.387 174.722 176.117 -0.014 0.000 1.003 127 I CA -0.573 60.773 61.300 0.077 0.000 1.127 127 I CB 1.541 39.623 38.000 0.136 0.000 1.304 127 I HN 0.337 nan 8.210 nan 0.000 0.446 128 F N 3.060 123.112 119.950 0.171 0.000 2.396 128 F HA 0.627 5.154 4.527 -0.001 0.000 0.343 128 F C 1.387 177.329 175.800 0.238 0.000 1.104 128 F CA 0.029 58.162 58.000 0.221 0.000 1.161 128 F CB 1.600 40.773 39.000 0.288 0.000 1.146 128 F HN 0.708 nan 8.300 nan 0.000 0.522 129 G N 0.455 109.421 108.800 0.277 0.000 2.537 129 G HA2 0.306 4.266 3.960 -0.001 0.000 0.273 129 G HA3 0.306 4.266 3.960 -0.001 0.000 0.273 129 G C 0.900 175.928 174.900 0.213 0.000 1.189 129 G CA -0.119 45.080 45.100 0.166 0.000 0.881 129 G HN 0.759 nan 8.290 nan 0.000 0.535 130 T N -1.349 113.177 114.554 -0.047 0.000 2.897 130 T HA -0.200 4.150 4.350 -0.001 0.000 0.271 130 T C 1.501 176.167 174.700 -0.056 0.000 1.084 130 T CA 1.654 63.628 62.100 -0.210 0.000 1.123 130 T CB -0.149 68.558 68.868 -0.269 0.000 0.865 130 T HN 0.616 nan 8.240 nan 0.000 0.496 131 N N 1.144 119.724 118.700 -0.200 0.000 2.184 131 N HA 0.353 5.093 4.740 -0.001 0.000 0.206 131 N C 0.598 176.127 175.510 0.031 0.000 1.151 131 N CA 0.279 53.165 53.050 -0.274 0.000 0.878 131 N CB 0.864 38.993 38.487 -0.598 0.000 1.014 131 N HN 0.640 nan 8.380 nan 0.000 0.512 132 G N 0.385 109.289 108.800 0.172 0.000 2.328 132 G HA2 0.287 4.247 3.960 -0.001 0.000 0.295 132 G HA3 0.287 4.247 3.960 -0.001 0.000 0.295 132 G C -3.527 171.420 174.900 0.078 0.000 1.413 132 G CA -0.888 44.340 45.100 0.213 0.000 0.817 132 G HN -0.046 nan 8.290 nan 0.000 0.546 133 P HA 0.469 nan 4.420 nan 0.000 0.275 133 P C -0.491 176.606 177.300 -0.339 0.000 1.227 133 P CA -0.211 62.419 63.100 -0.783 0.000 0.781 133 P CB 1.697 32.930 31.700 -0.778 0.000 0.906 134 V N 2.605 122.341 119.914 -0.296 0.000 2.588 134 V HA 0.219 4.338 4.120 -0.001 0.000 0.304 134 V C -0.016 176.013 176.094 -0.108 0.000 1.042 134 V CA -0.748 61.479 62.300 -0.122 0.000 0.877 134 V CB 1.744 33.552 31.823 -0.025 0.000 0.996 134 V HN 0.421 nan 8.190 nan 0.000 0.425 135 D N 3.350 123.705 120.400 -0.076 0.000 2.417 135 D HA 0.191 4.831 4.640 -0.001 0.000 0.250 135 D C 1.214 177.496 176.300 -0.030 0.000 1.166 135 D CA 0.126 54.088 54.000 -0.064 0.000 0.881 135 D CB 1.763 42.523 40.800 -0.066 0.000 1.164 135 D HN 0.407 nan 8.370 nan 0.000 0.467 136 L N 2.482 123.692 121.223 -0.022 0.000 2.127 136 L HA -0.244 4.096 4.340 -0.001 0.000 0.211 136 L C 2.259 179.102 176.870 -0.045 0.000 1.089 136 L CA 1.181 56.020 54.840 -0.001 0.000 0.757 136 L CB -0.170 41.899 42.059 0.017 0.000 0.899 136 L HN 0.293 nan 8.230 nan 0.000 0.434 137 K N 0.689 121.039 120.400 -0.082 0.000 2.063 137 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 137 K C 2.068 178.592 176.600 -0.127 0.000 1.048 137 K CA 1.529 57.741 56.287 -0.125 0.000 0.928 137 K CB -0.076 32.348 32.500 -0.126 0.000 0.713 137 K HN 0.039 nan 8.250 nan 0.000 0.442 138 K N 0.506 120.846 120.400 -0.099 0.000 2.063 138 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 138 K C 1.954 178.507 176.600 -0.078 0.000 1.048 138 K CA 1.834 58.040 56.287 -0.136 0.000 0.928 138 K CB -0.306 32.162 32.500 -0.052 0.000 0.713 138 K HN 0.323 nan 8.250 nan 0.000 0.442 139 I N -0.397 120.253 120.570 0.134 0.000 2.353 139 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 139 I C 1.988 178.382 176.117 0.462 0.000 1.119 139 I CA 1.879 63.427 61.300 0.414 0.000 1.417 139 I CB -0.760 37.459 38.000 0.365 0.000 1.078 139 I HN 0.260 nan 8.210 nan 0.000 0.421 140 T N -1.423 113.202 114.554 0.119 0.000 2.896 140 T HA -0.034 4.315 4.350 -0.001 0.000 0.263 140 T C 1.804 176.590 174.700 0.144 0.000 1.050 140 T CA 1.152 63.251 62.100 -0.002 0.000 1.140 140 T CB -0.829 67.714 68.868 -0.541 0.000 0.877 140 T HN 0.332 nan 8.240 nan 0.000 0.457 141 N N 1.649 120.311 118.700 -0.064 0.000 2.096 141 N HA -0.102 4.638 4.740 -0.001 0.000 0.195 141 N C 1.285 176.760 175.510 -0.057 0.000 1.017 141 N CA 1.256 54.232 53.050 -0.124 0.000 0.870 141 N CB -0.906 37.402 38.487 -0.298 0.000 1.024 141 N HN 0.459 nan 8.380 nan 0.000 0.434 142 F N -0.752 119.213 119.950 0.025 0.000 2.346 142 F HA -0.126 4.400 4.527 -0.001 0.000 0.301 142 F C 1.302 176.839 175.800 -0.439 0.000 1.070 142 F CA 0.800 58.655 58.000 -0.242 0.000 1.407 142 F CB -0.478 38.279 39.000 -0.406 0.000 1.072 142 F HN 0.035 nan 8.300 nan 0.000 0.543 143 F N -0.685 119.443 119.950 0.297 0.000 2.682 143 F HA 0.194 4.720 4.527 -0.001 0.000 0.308 143 F C 1.140 177.117 175.800 0.294 0.000 1.093 143 F CA -0.695 57.453 58.000 0.247 0.000 1.244 143 F CB -0.135 39.065 39.000 0.333 0.000 1.052 143 F HN -0.301 nan 8.300 nan 0.000 0.573 144 R N 0.779 121.567 120.500 0.480 0.000 2.370 144 R HA 0.351 4.690 4.340 -0.001 0.000 0.309 144 R C 1.371 177.793 176.300 0.202 0.000 1.059 144 R CA 0.591 56.960 56.100 0.447 0.000 0.981 144 R CB 0.386 30.892 30.300 0.343 0.000 0.972 144 R HN 0.318 nan 8.270 nan 0.000 0.437 145 G N 4.388 113.274 108.800 0.145 0.000 3.356 145 G HA2 -0.534 3.426 3.960 -0.001 0.000 0.377 145 G HA3 -0.534 3.426 3.960 -0.001 0.000 0.377 145 G C 0.851 175.784 174.900 0.055 0.000 2.038 145 G CA 1.470 46.616 45.100 0.075 0.000 2.303 145 G HN 0.945 nan 8.290 nan 0.000 0.974 146 D N 0.472 120.906 120.400 0.056 0.000 2.103 146 D HA -0.055 4.585 4.640 -0.001 0.000 0.199 146 D C 2.317 178.632 176.300 0.025 0.000 0.978 146 D CA 1.113 55.134 54.000 0.035 0.000 0.829 146 D CB -0.623 40.194 40.800 0.029 0.000 0.981 146 D HN 0.524 nan 8.370 nan 0.000 0.464 147 R N -0.781 119.735 120.500 0.027 0.000 2.328 147 R HA 0.176 4.515 4.340 -0.001 0.000 0.200 147 R C -0.013 176.279 176.300 -0.014 0.000 0.983 147 R CA 0.009 56.113 56.100 0.008 0.000 1.062 147 R CB -0.107 30.194 30.300 0.002 0.000 0.956 147 R HN 0.157 nan 8.270 nan 0.000 0.479 148 C N 0.577 119.875 119.300 -0.002 0.000 3.277 148 C HA 0.266 4.725 4.460 -0.001 0.000 0.352 148 C C 1.164 176.158 174.990 0.006 0.000 0.998 148 C CA -0.876 58.132 59.018 -0.018 0.000 1.303 148 C CB 0.230 27.933 27.740 -0.061 0.000 1.698 148 C HN 0.420 nan 8.230 nan 0.000 0.574 149 R N 1.437 121.947 120.500 0.016 0.000 2.115 149 R HA -0.047 4.293 4.340 -0.001 0.000 0.226 149 R C 2.019 178.338 176.300 0.030 0.000 1.100 149 R CA 1.613 57.727 56.100 0.023 0.000 0.980 149 R CB -0.102 30.213 30.300 0.025 0.000 0.875 149 R HN 0.833 nan 8.270 nan 0.000 0.445 150 S N 0.188 115.916 115.700 0.047 0.000 2.603 150 S HA 0.043 4.513 4.470 -0.001 0.000 0.229 150 S C 1.732 176.354 174.600 0.036 0.000 0.972 150 S CA 0.513 58.755 58.200 0.070 0.000 0.935 150 S CB -0.025 63.247 63.200 0.121 0.000 0.769 150 S HN 0.224 nan 8.310 nan 0.000 0.536 151 L N 0.598 121.809 121.223 -0.020 0.000 2.817 151 L HA 0.194 4.534 4.340 -0.001 0.000 0.248 151 L C 0.198 177.018 176.870 -0.083 0.000 1.133 151 L CA -0.065 54.718 54.840 -0.095 0.000 0.935 151 L CB 0.076 42.035 42.059 -0.168 0.000 1.266 151 L HN 0.144 nan 8.230 nan 0.000 0.535 152 T N 0.673 115.207 114.554 -0.033 0.000 2.866 152 T HA 0.171 4.520 4.350 -0.001 0.000 0.293 152 T C 1.217 175.920 174.700 0.005 0.000 1.005 152 T CA 1.329 63.421 62.100 -0.013 0.000 1.162 152 T CB 0.658 69.536 68.868 0.016 0.000 0.968 152 T HN 0.612 nan 8.240 nan 0.000 0.530 153 G N 3.221 112.032 108.800 0.019 0.000 2.205 153 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.261 153 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.261 153 G C 0.097 175.062 174.900 0.108 0.000 0.980 153 G CA 0.370 45.522 45.100 0.086 0.000 0.632 153 G HN 0.669 nan 8.290 nan 0.000 0.533 154 K N 1.582 121.952 120.400 -0.051 0.000 2.118 154 K HA 0.536 4.855 4.320 -0.001 0.000 0.254 154 K C -2.479 173.887 176.600 -0.389 0.000 0.961 154 K CA -2.062 54.102 56.287 -0.204 0.000 0.876 154 K CB 1.902 34.261 32.500 -0.236 0.000 1.077 154 K HN 0.015 nan 8.250 nan 0.000 0.440 155 P HA 0.073 nan 4.420 nan 0.000 0.271 155 P C -1.207 175.872 177.300 -0.368 0.000 1.226 155 P CA -0.222 62.475 63.100 -0.672 0.000 0.765 155 P CB 0.580 31.757 31.700 -0.872 0.000 0.835 156 K N 3.664 123.885 120.400 -0.299 0.000 2.414 156 K HA 0.395 4.714 4.320 -0.001 0.000 0.251 156 K C -0.348 176.216 176.600 -0.061 0.000 1.037 156 K CA -0.175 56.014 56.287 -0.164 0.000 0.980 156 K CB 0.349 32.691 32.500 -0.263 0.000 1.280 156 K HN 0.408 nan 8.250 nan 0.000 0.451 157 L N 3.514 124.556 121.223 -0.302 0.000 2.289 157 L HA 0.544 4.884 4.340 -0.001 0.000 0.285 157 L C -0.631 175.925 176.870 -0.524 0.000 1.049 157 L CA -0.766 53.928 54.840 -0.243 0.000 0.804 157 L CB 0.563 42.495 42.059 -0.212 0.000 1.195 157 L HN 0.344 nan 8.230 nan 0.000 0.428 158 F N 3.704 123.506 119.950 -0.246 0.000 2.445 158 F HA 0.445 4.971 4.527 -0.001 0.000 0.348 158 F C 0.035 175.761 175.800 -0.124 0.000 1.125 158 F CA -0.650 57.209 58.000 -0.235 0.000 0.983 158 F CB 1.521 40.366 39.000 -0.258 0.000 1.198 158 F HN 0.200 nan 8.300 nan 0.000 0.436 159 I N 5.661 126.233 120.570 0.003 0.000 2.297 159 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 159 I C -0.358 175.828 176.117 0.116 0.000 1.033 159 I CA -0.480 60.893 61.300 0.121 0.000 1.253 159 I CB 0.722 38.781 38.000 0.098 0.000 1.396 159 I HN 0.378 nan 8.210 nan 0.000 0.476 160 I N 6.140 126.767 120.570 0.096 0.000 2.328 160 I HA 0.169 4.339 4.170 -0.001 0.000 0.287 160 I C 0.296 176.481 176.117 0.113 0.000 1.012 160 I CA -0.392 60.948 61.300 0.066 0.000 1.195 160 I CB 1.212 39.182 38.000 -0.050 0.000 1.350 160 I HN 0.443 nan 8.210 nan 0.000 0.464 161 Q N 6.648 126.534 119.800 0.143 0.000 2.563 161 Q HA 0.823 5.162 4.340 -0.001 0.000 0.232 161 Q C -1.102 174.930 176.000 0.052 0.000 1.106 161 Q CA -0.286 55.597 55.803 0.133 0.000 0.913 161 Q CB 0.895 29.742 28.738 0.182 0.000 1.175 161 Q HN 0.772 nan 8.270 nan 0.000 0.540 165 G N -0.173 108.635 108.800 0.014 0.000 2.315 165 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.296 165 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.296 165 G C 0.185 175.090 174.900 0.008 0.000 1.289 165 G CA -0.078 45.014 45.100 -0.015 0.000 0.996 165 G HN 0.026 nan 8.290 nan 0.000 0.487 166 T N -2.296 112.234 114.554 -0.039 0.000 3.040 166 T HA 0.423 4.772 4.350 -0.001 0.000 0.266 166 T C 0.546 175.209 174.700 -0.060 0.000 1.005 166 T CA 0.776 62.858 62.100 -0.030 0.000 0.906 166 T CB 0.436 69.268 68.868 -0.061 0.000 1.082 166 T HN 0.553 nan 8.240 nan 0.000 0.531 167 E N 1.053 121.156 120.200 -0.162 0.000 2.392 167 E HA 0.353 4.702 4.350 -0.001 0.000 0.264 167 E C -1.090 175.500 176.600 -0.016 0.000 1.024 167 E CA -0.359 55.890 56.400 -0.252 0.000 0.903 167 E CB 0.465 29.755 29.700 -0.683 0.000 0.963 167 E HN 0.131 nan 8.360 nan 0.000 0.432 168 L N 3.150 124.440 121.223 0.111 0.000 2.317 168 L HA 0.198 4.538 4.340 -0.001 0.000 0.281 168 L C -0.283 176.832 176.870 0.408 0.000 1.024 168 L CA -0.295 54.744 54.840 0.332 0.000 0.810 168 L CB 1.533 43.747 42.059 0.258 0.000 1.240 168 L HN 0.427 nan 8.230 nan 0.000 0.427 169 D N 1.714 122.409 120.400 0.492 0.000 2.339 169 D HA 0.082 4.721 4.640 -0.001 0.000 0.241 169 D C 0.797 177.228 176.300 0.218 0.000 1.183 169 D CA -0.169 54.039 54.000 0.346 0.000 0.859 169 D CB 1.217 42.114 40.800 0.161 0.000 1.067 169 D HN 0.609 nan 8.370 nan 0.000 0.484 170 C N 3.383 122.781 119.300 0.163 0.000 2.422 170 C HA 0.197 4.656 4.460 -0.001 0.000 0.279 170 C C 1.504 176.535 174.990 0.068 0.000 1.305 170 C CA 0.736 59.814 59.018 0.100 0.000 1.757 170 C CB -1.522 26.263 27.740 0.074 0.000 1.962 170 C HN 0.901 nan 8.230 nan 0.000 0.499 171 G N 0.015 108.855 108.800 0.066 0.000 2.846 171 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.660 171 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.660 171 G C -1.086 173.830 174.900 0.027 0.000 1.464 171 G CA -0.093 45.030 45.100 0.038 0.000 0.891 171 G HN 0.517 nan 8.290 nan 0.000 0.552 172 I N 0.205 120.784 120.570 0.016 0.000 2.769 172 I HA 0.553 4.722 4.170 -0.001 0.000 0.298 172 I C 0.448 176.568 176.117 0.004 0.000 1.128 172 I CA -1.063 60.244 61.300 0.011 0.000 1.031 172 I CB 1.723 39.730 38.000 0.012 0.000 1.235 172 I HN 0.925 nan 8.210 nan 0.000 0.423 173 E N 4.269 124.471 120.200 0.003 0.000 2.404 173 E HA 0.220 4.569 4.350 -0.001 0.000 0.261 173 E C -0.568 176.031 176.600 -0.002 0.000 1.074 173 E CA -0.337 56.063 56.400 -0.001 0.000 0.917 173 E CB 0.235 29.935 29.700 0.001 0.000 0.965 173 E HN 0.648 nan 8.360 nan 0.000 0.433 187 I N -1.595 118.998 120.570 0.038 0.000 3.002 187 I HA 0.827 4.996 4.170 -0.001 0.000 0.310 187 I C -2.038 174.112 176.117 0.054 0.000 1.087 187 I CA -2.387 58.940 61.300 0.046 0.000 1.017 187 I CB 1.724 39.754 38.000 0.051 0.000 1.226 187 I HN 0.318 nan 8.210 nan 0.000 0.443 188 P HA 0.155 nan 4.420 nan 0.000 0.272 188 P C 0.867 178.226 177.300 0.099 0.000 1.223 188 P CA -0.618 62.528 63.100 0.077 0.000 0.784 188 P CB 1.123 32.874 31.700 0.085 0.000 0.923 189 V N -1.905 118.073 119.914 0.106 0.000 2.809 189 V HA -0.069 4.051 4.120 -0.001 0.000 0.256 189 V C 1.016 177.259 176.094 0.248 0.000 1.080 189 V CA 1.569 63.952 62.300 0.138 0.000 1.102 189 V CB -0.724 31.167 31.823 0.114 0.000 0.705 189 V HN 0.416 nan 8.190 nan 0.000 0.475 190 D N 1.320 121.868 120.400 0.247 0.000 2.370 190 D HA 0.439 5.078 4.640 -0.001 0.000 0.230 190 D C 0.643 177.206 176.300 0.438 0.000 1.143 190 D CA 0.667 54.890 54.000 0.371 0.000 0.834 190 D CB 0.627 41.540 40.800 0.187 0.000 0.944 190 D HN 0.685 nan 8.370 nan 0.000 0.504 191 A N 0.367 123.364 122.820 0.294 0.000 2.294 191 A HA 0.410 4.729 4.320 -0.001 0.000 0.330 191 A C 0.411 178.046 177.584 0.086 0.000 1.133 191 A CA -0.392 51.766 52.037 0.201 0.000 0.836 191 A CB 0.900 19.980 19.000 0.134 0.000 1.190 191 A HN 0.199 nan 8.150 nan 0.000 0.492 192 D N -1.436 119.034 120.400 0.118 0.000 2.981 192 D HA -0.153 4.487 4.640 -0.001 0.000 0.223 192 D C -0.764 175.456 176.300 -0.133 0.000 1.151 192 D CA 1.286 55.313 54.000 0.046 0.000 0.827 192 D CB -1.690 39.112 40.800 0.004 0.000 1.101 192 D HN 0.339 nan 8.370 nan 0.000 0.426 193 F N 0.190 120.186 119.950 0.077 0.000 2.404 193 F HA 0.580 5.107 4.527 -0.001 0.000 0.339 193 F C 0.504 176.291 175.800 -0.022 0.000 1.105 193 F CA -0.874 57.116 58.000 -0.016 0.000 1.087 193 F CB 1.372 40.361 39.000 -0.017 0.000 1.143 193 F HN -0.100 nan 8.300 nan 0.000 0.491 194 L N 4.488 125.764 121.223 0.090 0.000 2.410 194 L HA 0.550 4.890 4.340 -0.001 0.000 0.270 194 L C -1.991 174.836 176.870 -0.072 0.000 0.983 194 L CA -0.657 54.248 54.840 0.108 0.000 0.822 194 L CB 1.294 43.477 42.059 0.206 0.000 1.285 194 L HN 0.428 nan 8.230 nan 0.000 0.409 195 Y N 4.217 124.616 120.300 0.166 0.000 2.388 195 Y HA 0.689 5.238 4.550 -0.001 0.000 0.328 195 Y C 0.386 176.283 175.900 -0.005 0.000 0.963 195 Y CA -0.799 57.295 58.100 -0.010 0.000 1.240 195 Y CB 1.675 40.022 38.460 -0.189 0.000 1.118 195 Y HN 0.722 nan 8.280 nan 0.000 0.484 196 A N 4.371 127.276 122.820 0.141 0.000 2.506 196 A HA 0.434 4.754 4.320 -0.001 0.000 0.320 196 A C -1.111 176.502 177.584 0.049 0.000 1.424 196 A CA -0.391 51.769 52.037 0.206 0.000 1.044 196 A CB -0.734 18.497 19.000 0.385 0.000 1.140 196 A HN 0.680 nan 8.150 nan 0.000 0.538 197 Y N 1.352 121.640 120.300 -0.020 0.000 2.309 197 Y HA 0.180 4.730 4.550 -0.001 0.000 0.327 197 Y C 1.896 177.366 175.900 -0.717 0.000 1.172 197 Y CA 0.734 58.707 58.100 -0.212 0.000 1.280 197 Y CB 1.396 39.785 38.460 -0.119 0.000 1.234 197 Y HN 0.776 nan 8.280 nan 0.000 0.512 198 S N -0.255 115.059 115.700 -0.644 0.000 2.461 198 S HA 0.028 4.498 4.470 -0.001 0.000 0.228 198 S C 0.458 174.789 174.600 -0.448 0.000 1.005 198 S CA 0.800 58.368 58.200 -1.053 0.000 0.942 198 S CB -0.457 62.457 63.200 -0.476 0.000 0.776 198 S HN 0.747 nan 8.310 nan 0.000 0.514 199 T N -1.416 113.008 114.554 -0.218 0.000 2.816 199 T HA 0.799 5.149 4.350 -0.001 0.000 0.299 199 T C -0.397 174.242 174.700 -0.101 0.000 1.230 199 T CA -0.552 61.477 62.100 -0.118 0.000 1.007 199 T CB 1.209 70.049 68.868 -0.047 0.000 1.289 199 T HN 0.387 nan 8.240 nan 0.000 0.508 200 A N 1.288 124.047 122.820 -0.103 0.000 2.366 200 A HA 0.648 4.967 4.320 -0.001 0.000 0.249 200 A C -2.503 175.100 177.584 0.032 0.000 1.084 200 A CA -1.403 50.579 52.037 -0.091 0.000 0.794 200 A CB -0.988 17.893 19.000 -0.199 0.000 1.034 200 A HN 0.657 nan 8.150 nan 0.000 0.491 201 P HA 0.205 nan 4.420 nan 0.000 0.264 201 P C 1.001 178.362 177.300 0.102 0.000 1.183 201 P CA 2.031 65.107 63.100 -0.040 0.000 0.763 201 P CB 0.501 32.150 31.700 -0.084 0.000 0.807 202 G N 0.942 109.743 108.800 0.002 0.000 2.179 202 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 202 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 202 G C -0.324 174.471 174.900 -0.175 0.000 0.977 202 G CA -0.233 44.812 45.100 -0.091 0.000 0.641 202 G HN 0.450 nan 8.290 nan 0.000 0.533 203 Y N -0.715 119.570 120.300 -0.024 0.000 2.420 203 Y HA 0.628 5.178 4.550 -0.001 0.000 0.334 203 Y C 0.581 176.486 175.900 0.009 0.000 1.094 203 Y CA -1.432 56.677 58.100 0.016 0.000 1.126 203 Y CB 0.848 39.324 38.460 0.026 0.000 1.217 203 Y HN 0.219 nan 8.280 nan 0.000 0.462 204 Y N 1.284 121.613 120.300 0.048 0.000 2.550 204 Y HA 0.181 4.731 4.550 -0.000 0.000 0.343 204 Y C 0.238 176.062 175.900 -0.128 0.000 1.245 204 Y CA 0.223 58.255 58.100 -0.114 0.000 1.462 204 Y CB 0.704 39.006 38.460 -0.262 0.000 1.340 204 Y HN 0.482 nan 8.280 nan 0.000 0.604 205 S N 5.571 120.512 115.700 -1.265 0.000 2.566 205 S HA 0.333 4.803 4.470 -0.001 0.000 0.324 205 S C -1.492 172.370 174.600 -1.231 0.000 1.081 205 S CA -0.643 57.030 58.200 -0.877 0.000 1.105 205 S CB -0.139 62.766 63.200 -0.491 0.000 0.981 205 S HN 0.604 nan 8.310 nan 0.000 0.464 206 W N 4.582 125.351 121.300 -0.885 0.000 2.266 206 W HA 0.469 5.128 4.660 -0.001 0.000 0.317 206 W C 1.018 176.992 176.519 -0.908 0.000 1.310 206 W CA -0.509 56.228 57.345 -1.012 0.000 1.207 206 W CB 0.570 28.859 29.460 -1.953 0.000 1.199 206 W HN 0.379 nan 8.180 nan 0.000 0.544 207 R N 2.067 122.395 120.500 -0.288 0.000 2.750 207 R HA 0.288 4.628 4.340 -0.001 0.000 0.281 207 R C -1.078 175.289 176.300 0.111 0.000 0.972 207 R CA -1.281 54.761 56.100 -0.096 0.000 0.912 207 R CB 1.986 32.253 30.300 -0.055 0.000 1.187 207 R HN 0.468 nan 8.270 nan 0.000 0.464 208 N N -0.294 118.540 118.700 0.223 0.000 2.476 208 N HA 0.088 4.828 4.740 -0.001 0.000 0.257 208 N C 0.185 175.802 175.510 0.179 0.000 0.970 208 N CA -0.146 53.071 53.050 0.278 0.000 0.938 208 N CB 1.278 39.995 38.487 0.383 0.000 1.144 208 N HN 0.406 nan 8.380 nan 0.000 0.500 209 S N 2.728 118.514 115.700 0.144 0.000 2.387 209 S HA -0.186 4.284 4.470 -0.001 0.000 0.230 209 S C 1.605 176.262 174.600 0.095 0.000 1.035 209 S CA 1.150 59.411 58.200 0.102 0.000 1.014 209 S CB -0.060 63.194 63.200 0.090 0.000 0.836 209 S HN 0.643 nan 8.310 nan 0.000 0.466 210 K N 0.366 120.829 120.400 0.105 0.000 2.067 210 K HA -0.014 4.306 4.320 -0.001 0.000 0.203 210 K C 0.921 177.576 176.600 0.092 0.000 1.048 210 K CA 1.176 57.515 56.287 0.087 0.000 0.954 210 K CB 0.091 32.638 32.500 0.078 0.000 0.737 210 K HN 0.190 nan 8.250 nan 0.000 0.444 211 D N -0.416 120.059 120.400 0.124 0.000 2.366 211 D HA 0.124 4.764 4.640 -0.001 0.000 0.205 211 D C 0.538 176.924 176.300 0.143 0.000 1.022 211 D CA 0.762 54.839 54.000 0.129 0.000 0.868 211 D CB 1.117 42.007 40.800 0.150 0.000 0.953 211 D HN 0.418 nan 8.370 nan 0.000 0.514 212 G N 0.957 109.850 108.800 0.154 0.000 2.459 212 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.685 212 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.685 212 G C -0.161 174.848 174.900 0.181 0.000 1.303 212 G CA -0.394 44.788 45.100 0.136 0.000 0.907 212 G HN 0.171 nan 8.290 nan 0.000 0.632 213 S N -0.098 115.677 115.700 0.124 0.000 2.573 213 S HA 0.244 4.713 4.470 -0.001 0.000 0.277 213 S C 1.244 175.956 174.600 0.187 0.000 1.346 213 S CA 0.760 59.029 58.200 0.114 0.000 1.034 213 S CB 0.695 63.932 63.200 0.062 0.000 0.879 213 S HN 0.837 nan 8.310 nan 0.000 0.528 214 W N 1.109 122.317 121.300 -0.153 0.000 2.335 214 W HA -0.045 4.615 4.660 -0.001 0.000 0.311 214 W C 2.105 178.412 176.519 -0.354 0.000 1.213 214 W CA 0.099 57.080 57.345 -0.606 0.000 1.274 214 W CB -1.562 27.443 29.460 -0.758 0.000 1.148 214 W HN 0.863 nan 8.180 nan 0.000 0.498 215 F N 0.977 120.919 119.950 -0.014 0.000 2.060 215 F HA -0.189 4.337 4.527 -0.001 0.000 0.295 215 F C 2.137 177.947 175.800 0.017 0.000 1.120 215 F CA 1.499 59.497 58.000 -0.003 0.000 1.205 215 F CB -0.920 38.089 39.000 0.016 0.000 0.986 215 F HN -0.332 nan 8.300 nan 0.000 0.470 216 I N 0.711 121.224 120.570 -0.095 0.000 2.335 216 I HA -0.301 3.868 4.170 -0.001 0.000 0.251 216 I C 2.426 178.465 176.117 -0.129 0.000 1.129 216 I CA 1.459 62.638 61.300 -0.201 0.000 1.402 216 I CB -1.658 36.322 38.000 -0.033 0.000 1.069 216 I HN 0.419 nan 8.210 nan 0.000 0.424 217 Q N 0.535 120.319 119.800 -0.027 0.000 2.119 217 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 217 Q C 2.272 178.288 176.000 0.027 0.000 0.972 217 Q CA 1.985 57.810 55.803 0.037 0.000 0.847 217 Q CB 0.212 29.036 28.738 0.143 0.000 0.903 217 Q HN 0.412 nan 8.270 nan 0.000 0.433 218 S N 0.648 116.349 115.700 0.002 0.000 2.395 218 S HA -0.090 4.380 4.470 -0.001 0.000 0.225 218 S C 1.720 176.279 174.600 -0.068 0.000 1.027 218 S CA 0.631 58.850 58.200 0.031 0.000 0.965 218 S CB -0.204 63.049 63.200 0.088 0.000 0.812 218 S HN 0.342 nan 8.310 nan 0.000 0.482 219 L N 1.657 122.735 121.223 -0.242 0.000 2.012 219 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 219 L C 2.226 179.001 176.870 -0.158 0.000 1.073 219 L CA 1.749 56.426 54.840 -0.271 0.000 0.748 219 L CB -0.961 40.794 42.059 -0.507 0.000 0.891 219 L HN 0.318 nan 8.230 nan 0.000 0.431 220 C N -0.719 118.491 119.300 -0.149 0.000 2.440 220 C HA -0.021 4.438 4.460 -0.001 0.000 0.278 220 C C 2.975 177.905 174.990 -0.099 0.000 1.295 220 C CA 0.456 59.391 59.018 -0.138 0.000 1.738 220 C CB -1.527 26.149 27.740 -0.106 0.000 1.987 220 C HN 0.727 nan 8.230 nan 0.000 0.492 221 A N -0.043 122.745 122.820 -0.052 0.000 1.858 221 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 221 A C 2.040 179.611 177.584 -0.022 0.000 1.190 221 A CA 2.115 54.133 52.037 -0.031 0.000 0.617 221 A CB -0.597 18.408 19.000 0.010 0.000 0.827 221 A HN 0.469 nan 8.150 nan 0.000 0.443 222 M N -0.662 118.956 119.600 0.031 0.000 2.296 222 M HA 0.081 4.561 4.480 -0.001 0.000 0.265 222 M C 1.914 178.303 176.300 0.149 0.000 1.064 222 M CA 0.944 56.334 55.300 0.149 0.000 1.109 222 M CB -0.447 32.258 32.600 0.175 0.000 1.396 222 M HN 0.411 nan 8.290 nan 0.000 0.430 223 L N -0.834 120.400 121.223 0.018 0.000 2.005 223 L HA -0.251 4.088 4.340 -0.001 0.000 0.207 223 L C 2.475 179.298 176.870 -0.079 0.000 1.072 223 L CA 1.384 56.202 54.840 -0.036 0.000 0.744 223 L CB -0.606 41.326 42.059 -0.212 0.000 0.895 223 L HN 0.251 nan 8.230 nan 0.000 0.433 224 K N -0.008 120.318 120.400 -0.124 0.000 2.059 224 K HA -0.312 4.007 4.320 -0.001 0.000 0.212 224 K C 2.053 178.566 176.600 -0.146 0.000 1.050 224 K CA 2.112 58.320 56.287 -0.132 0.000 0.927 224 K CB -0.091 32.336 32.500 -0.122 0.000 0.714 224 K HN 0.294 nan 8.250 nan 0.000 0.447 225 Q N -1.415 118.263 119.800 -0.204 0.000 2.451 225 Q HA -0.102 4.238 4.340 -0.001 0.000 0.206 225 Q C 0.105 175.759 176.000 -0.576 0.000 0.947 225 Q CA 0.858 56.403 55.803 -0.430 0.000 0.937 225 Q CB 0.373 28.756 28.738 -0.591 0.000 1.025 225 Q HN 0.378 nan 8.270 nan 0.000 0.511 226 Y N -3.081 117.210 120.300 -0.014 0.000 2.795 226 Y HA 0.388 4.938 4.550 -0.001 0.000 0.274 226 Y C 1.464 177.393 175.900 0.048 0.000 1.035 226 Y CA -0.044 58.065 58.100 0.015 0.000 1.252 226 Y CB -0.039 38.448 38.460 0.045 0.000 1.399 226 Y HN 0.144 nan 8.280 nan 0.000 0.579 227 A N 0.677 123.593 122.820 0.160 0.000 2.032 227 A HA -0.240 4.080 4.320 -0.001 0.000 0.221 227 A C 1.427 179.135 177.584 0.207 0.000 1.165 227 A CA 2.495 54.650 52.037 0.197 0.000 0.645 227 A CB -0.687 18.329 19.000 0.027 0.000 0.807 227 A HN 0.575 nan 8.150 nan 0.000 0.453 228 D N -2.390 118.000 120.400 -0.016 0.000 2.369 228 D HA 0.130 4.770 4.640 -0.001 0.000 0.211 228 D C 1.413 177.258 176.300 -0.758 0.000 1.077 228 D CA 0.376 54.157 54.000 -0.365 0.000 0.842 228 D CB 0.287 40.961 40.800 -0.210 0.000 0.947 228 D HN 0.414 nan 8.370 nan 0.000 0.509 229 K N -0.281 119.973 120.400 -0.243 0.000 2.266 229 K HA 0.313 4.632 4.320 -0.001 0.000 0.209 229 K C 0.430 177.139 176.600 0.182 0.000 1.065 229 K CA 0.131 56.378 56.287 -0.067 0.000 0.946 229 K CB 0.636 33.227 32.500 0.153 0.000 1.069 229 K HN 0.024 nan 8.250 nan 0.000 0.472 230 L N 1.149 122.536 121.223 0.273 0.000 2.331 230 L HA 0.262 4.601 4.340 -0.001 0.000 0.268 230 L C 0.289 177.283 176.870 0.206 0.000 1.015 230 L CA -0.879 54.121 54.840 0.266 0.000 0.807 230 L CB 1.262 43.392 42.059 0.117 0.000 1.293 230 L HN 0.137 nan 8.230 nan 0.000 0.451 231 E N 0.177 120.319 120.200 -0.096 0.000 2.383 231 E HA -0.044 4.305 4.350 -0.001 0.000 0.264 231 E C 0.475 176.979 176.600 -0.161 0.000 1.050 231 E CA -0.105 55.955 56.400 -0.566 0.000 0.896 231 E CB 0.842 30.043 29.700 -0.833 0.000 0.982 231 E HN 0.424 nan 8.360 nan 0.000 0.424 232 F N 3.939 123.729 119.950 -0.266 0.000 2.147 232 F HA -0.281 4.246 4.527 -0.001 0.000 0.301 232 F C 1.925 177.725 175.800 0.000 0.000 1.084 232 F CA 1.621 59.599 58.000 -0.037 0.000 1.268 232 F CB 0.021 38.992 39.000 -0.048 0.000 1.009 232 F HN 0.499 nan 8.300 nan 0.000 0.486 233 M N -1.268 118.249 119.600 -0.139 0.000 2.319 233 M HA -0.165 4.315 4.480 -0.001 0.000 0.265 233 M C 2.137 178.430 176.300 -0.011 0.000 1.068 233 M CA 1.504 56.723 55.300 -0.135 0.000 1.118 233 M CB -1.669 30.892 32.600 -0.064 0.000 1.395 233 M HN 0.345 nan 8.290 nan 0.000 0.435 234 H N -0.360 118.638 119.070 -0.119 0.000 2.470 234 H HA 0.051 4.606 4.556 -0.001 0.000 0.289 234 H C 2.026 177.263 175.328 -0.153 0.000 1.033 234 H CA 0.251 56.228 56.048 -0.117 0.000 1.331 234 H CB 0.549 30.251 29.762 -0.099 0.000 1.414 234 H HN 0.187 nan 8.280 nan 0.000 0.545 235 I N 0.911 121.471 120.570 -0.016 0.000 2.163 235 I HA -0.242 3.927 4.170 -0.001 0.000 0.240 235 I C 2.255 178.315 176.117 -0.095 0.000 1.081 235 I CA 1.234 62.509 61.300 -0.041 0.000 1.353 235 I CB -0.969 37.074 38.000 0.071 0.000 1.054 235 I HN 0.307 nan 8.210 nan 0.000 0.407 236 L N 0.310 121.406 121.223 -0.212 0.000 2.191 236 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 236 L C 2.500 179.349 176.870 -0.034 0.000 1.103 236 L CA 1.244 55.991 54.840 -0.155 0.000 0.769 236 L CB -0.822 41.080 42.059 -0.261 0.000 0.908 236 L HN 0.265 nan 8.230 nan 0.000 0.438 237 T N -1.259 113.275 114.554 -0.034 0.000 2.904 237 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 237 T C 2.048 176.733 174.700 -0.024 0.000 1.059 237 T CA 0.624 62.714 62.100 -0.017 0.000 1.137 237 T CB -0.014 68.840 68.868 -0.024 0.000 0.879 237 T HN 0.188 nan 8.240 nan 0.000 0.467 238 R N 0.861 121.333 120.500 -0.048 0.000 2.075 238 R HA 0.047 4.387 4.340 -0.001 0.000 0.232 238 R C 2.493 178.813 176.300 0.034 0.000 1.126 238 R CA 0.685 56.765 56.100 -0.034 0.000 0.963 238 R CB -1.211 29.036 30.300 -0.088 0.000 0.858 238 R HN 0.309 nan 8.270 nan 0.000 0.435 239 V N 2.279 122.220 119.914 0.044 0.000 2.287 239 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 239 V C 1.899 178.070 176.094 0.128 0.000 1.053 239 V CA 1.958 64.310 62.300 0.086 0.000 1.027 239 V CB -0.634 31.234 31.823 0.075 0.000 0.646 239 V HN 0.262 nan 8.190 nan 0.000 0.447 240 N N -0.036 118.729 118.700 0.110 0.000 2.061 240 N HA -0.188 4.551 4.740 -0.001 0.000 0.193 240 N C 1.977 177.536 175.510 0.082 0.000 1.030 240 N CA 1.501 54.611 53.050 0.100 0.000 0.856 240 N CB -0.423 38.100 38.487 0.061 0.000 1.023 240 N HN 0.343 nan 8.380 nan 0.000 0.424 241 R N 0.987 121.521 120.500 0.057 0.000 2.081 241 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 241 R C 1.977 178.319 176.300 0.070 0.000 1.131 241 R CA 1.198 57.324 56.100 0.044 0.000 0.960 241 R CB -0.111 30.200 30.300 0.018 0.000 0.856 241 R HN 0.221 nan 8.270 nan 0.000 0.436 242 K N 0.080 120.538 120.400 0.098 0.000 2.097 242 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 242 K C 1.856 178.604 176.600 0.247 0.000 1.050 242 K CA 1.152 57.521 56.287 0.137 0.000 0.938 242 K CB 0.159 32.751 32.500 0.154 0.000 0.718 242 K HN 0.027 nan 8.250 nan 0.000 0.442 243 V N 0.786 120.839 119.914 0.232 0.000 2.488 243 V HA -0.126 3.994 4.120 -0.001 0.000 0.246 243 V C 2.257 178.478 176.094 0.212 0.000 1.046 243 V CA 1.742 64.190 62.300 0.246 0.000 1.053 243 V CB -0.161 31.767 31.823 0.174 0.000 0.679 243 V HN 0.431 nan 8.190 nan 0.000 0.458 244 A N 0.538 123.440 122.820 0.136 0.000 1.968 244 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 244 A C 2.384 179.994 177.584 0.044 0.000 1.169 244 A CA 2.184 54.271 52.037 0.084 0.000 0.638 244 A CB -0.508 18.523 19.000 0.053 0.000 0.812 244 A HN 0.619 nan 8.150 nan 0.000 0.446 245 T N -3.558 111.016 114.554 0.033 0.000 3.018 245 T HA 0.140 4.489 4.350 -0.001 0.000 0.246 245 T C 1.337 175.984 174.700 -0.088 0.000 1.026 245 T CA 0.786 62.873 62.100 -0.023 0.000 1.081 245 T CB -0.101 68.754 68.868 -0.022 0.000 0.970 245 T HN 0.498 nan 8.240 nan 0.000 0.475 246 E N -0.033 120.097 120.200 -0.117 0.000 2.474 246 E HA 0.268 4.618 4.350 -0.001 0.000 0.194 246 E C -0.792 175.415 176.600 -0.654 0.000 1.041 246 E CA -0.001 56.187 56.400 -0.353 0.000 0.874 246 E CB 0.230 29.682 29.700 -0.413 0.000 0.914 246 E HN 0.473 nan 8.360 nan 0.000 0.498 247 F N 0.975 120.661 119.950 -0.440 0.000 2.495 247 F HA 0.420 4.947 4.527 -0.001 0.000 0.327 247 F C 0.034 175.385 175.800 -0.749 0.000 1.103 247 F CA -0.767 56.717 58.000 -0.860 0.000 0.949 247 F CB 2.015 40.138 39.000 -1.462 0.000 1.142 247 F HN -0.256 nan 8.300 nan 0.000 0.457 248 E N 1.066 120.937 120.200 -0.548 0.000 2.354 248 E HA 0.331 4.681 4.350 -0.001 0.000 0.283 248 E C -1.308 175.214 176.600 -0.130 0.000 0.938 248 E CA -0.648 55.594 56.400 -0.263 0.000 0.777 248 E CB 1.774 31.355 29.700 -0.199 0.000 1.222 248 E HN 0.629 nan 8.360 nan 0.000 0.423 249 S N 2.811 118.430 115.700 -0.135 0.000 2.585 249 S HA 0.377 4.847 4.470 -0.001 0.000 0.273 249 S C -0.354 174.185 174.600 -0.102 0.000 1.339 249 S CA -0.568 57.478 58.200 -0.256 0.000 1.028 249 S CB 0.519 63.188 63.200 -0.885 0.000 0.906 249 S HN 0.422 nan 8.310 nan 0.000 0.528 250 F N 1.546 121.458 119.950 -0.063 0.000 2.482 250 F HA 0.688 5.215 4.527 -0.000 0.000 0.331 250 F C -0.177 175.695 175.800 0.120 0.000 1.115 250 F CA -0.189 57.847 58.000 0.059 0.000 0.955 250 F CB 1.896 40.898 39.000 0.003 0.000 1.136 250 F HN 0.790 nan 8.300 nan 0.000 0.452 251 S N 4.615 119.954 115.700 -0.602 0.000 2.537 251 S HA 0.373 4.843 4.470 -0.001 0.000 0.271 251 S C 0.059 174.182 174.600 -0.795 0.000 1.148 251 S CA -0.619 57.251 58.200 -0.552 0.000 0.868 251 S CB 0.672 63.918 63.200 0.077 0.000 1.115 251 S HN 0.642 nan 8.310 nan 0.000 0.461 252 F N 1.162 120.935 119.950 -0.294 0.000 2.502 252 F HA 0.138 4.665 4.527 -0.001 0.000 0.298 252 F C 1.355 177.089 175.800 -0.111 0.000 1.111 252 F CA 0.308 58.189 58.000 -0.199 0.000 1.445 252 F CB 0.308 39.286 39.000 -0.037 0.000 1.081 252 F HN 0.431 nan 8.300 nan 0.000 0.558 253 D N 0.201 120.673 120.400 0.118 0.000 2.280 253 D HA 0.308 4.947 4.640 -0.001 0.000 0.236 253 D C 1.000 177.336 176.300 0.059 0.000 1.082 253 D CA 0.095 54.172 54.000 0.128 0.000 0.834 253 D CB 1.839 42.799 40.800 0.267 0.000 1.100 253 D HN 0.076 nan 8.370 nan 0.000 0.486 254 A N 3.256 126.069 122.820 -0.011 0.000 1.958 254 A HA -0.221 4.099 4.320 -0.001 0.000 0.221 254 A C 2.025 179.570 177.584 -0.065 0.000 1.178 254 A CA 2.060 54.084 52.037 -0.021 0.000 0.642 254 A CB -0.645 18.336 19.000 -0.032 0.000 0.816 254 A HN 0.683 nan 8.150 nan 0.000 0.453 255 T N -0.912 113.506 114.554 -0.226 0.000 2.737 255 T HA -0.162 4.188 4.350 -0.001 0.000 0.269 255 T C 0.858 175.193 174.700 -0.609 0.000 1.040 255 T CA 1.780 63.548 62.100 -0.552 0.000 1.142 255 T CB -0.419 67.864 68.868 -0.976 0.000 0.861 255 T HN 0.554 nan 8.240 nan 0.000 0.456 256 F N -0.823 119.202 119.950 0.125 0.000 2.683 256 F HA 0.359 4.885 4.527 -0.001 0.000 0.306 256 F C 0.551 176.455 175.800 0.172 0.000 1.102 256 F CA -0.925 57.209 58.000 0.223 0.000 1.244 256 F CB 0.128 39.269 39.000 0.235 0.000 1.029 256 F HN 0.102 nan 8.300 nan 0.000 0.545 257 H N 0.496 119.606 119.070 0.067 0.000 2.463 257 H HA 0.622 5.178 4.556 -0.001 0.000 0.332 257 H C 0.624 175.937 175.328 -0.025 0.000 1.127 257 H CA -0.438 55.583 56.048 -0.044 0.000 1.238 257 H CB 1.498 31.181 29.762 -0.131 0.000 1.478 257 H HN 0.174 nan 8.280 nan 0.000 0.499 258 A N 3.144 125.530 122.820 -0.724 0.000 2.822 258 A HA -0.188 4.131 4.320 -0.001 0.000 0.287 258 A C -0.116 177.370 177.584 -0.162 0.000 1.479 258 A CA 0.761 52.526 52.037 -0.452 0.000 0.779 258 A CB -2.005 16.775 19.000 -0.366 0.000 1.022 258 A HN 0.505 nan 8.150 nan 0.000 0.532 259 K N 0.243 120.570 120.400 -0.122 0.000 2.118 259 K HA 0.637 4.957 4.320 -0.001 0.000 0.264 259 K C 0.389 177.020 176.600 0.051 0.000 1.000 259 K CA -0.177 56.129 56.287 0.032 0.000 0.929 259 K CB 0.839 33.471 32.500 0.220 0.000 1.021 259 K HN 0.421 nan 8.250 nan 0.000 0.463 260 K N 1.210 121.712 120.400 0.170 0.000 2.352 260 K HA 0.398 4.718 4.320 -0.001 0.000 0.240 260 K C -0.761 176.020 176.600 0.303 0.000 1.017 260 K CA -0.784 55.624 56.287 0.203 0.000 0.851 260 K CB 2.086 34.644 32.500 0.097 0.000 1.261 260 K HN 0.569 nan 8.250 nan 0.000 0.451 261 Q N 1.062 121.043 119.800 0.301 0.000 2.295 261 Q HA 0.456 4.795 4.340 -0.001 0.000 0.268 261 Q C -1.809 174.275 176.000 0.141 0.000 1.010 261 Q CA -0.716 55.244 55.803 0.261 0.000 0.856 261 Q CB 1.947 30.958 28.738 0.454 0.000 1.349 261 Q HN 0.520 nan 8.270 nan 0.000 0.412 262 I N 5.225 125.807 120.570 0.021 0.000 2.406 262 I HA 0.544 4.713 4.170 -0.001 0.000 0.290 262 I C -2.609 173.489 176.117 -0.032 0.000 0.999 262 I CA -2.311 58.989 61.300 -0.001 0.000 1.124 262 I CB 1.739 39.709 38.000 -0.050 0.000 1.289 262 I HN 0.536 nan 8.210 nan 0.000 0.441 263 P HA 0.172 nan 4.420 nan 0.000 0.274 263 P C -1.365 175.901 177.300 -0.055 0.000 1.260 263 P CA -0.457 62.580 63.100 -0.105 0.000 0.793 263 P CB 0.480 32.157 31.700 -0.039 0.000 1.048 264 C N 2.792 122.065 119.300 -0.045 0.000 2.442 264 C HA 0.497 4.956 4.460 -0.001 0.000 0.335 264 C C -0.833 174.234 174.990 0.129 0.000 1.134 264 C CA -0.771 58.261 59.018 0.022 0.000 1.344 264 C CB -0.991 26.728 27.740 -0.034 0.000 1.956 264 C HN 0.314 nan 8.230 nan 0.000 0.438 265 I N 6.905 127.543 120.570 0.113 0.000 2.352 265 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 265 I C 0.053 176.278 176.117 0.181 0.000 1.036 265 I CA -0.137 61.252 61.300 0.149 0.000 1.336 265 I CB 1.015 39.070 38.000 0.091 0.000 1.407 265 I HN 0.395 nan 8.210 nan 0.000 0.497 266 V N 5.396 125.474 119.914 0.273 0.000 2.326 266 V HA 0.304 4.423 4.120 -0.001 0.000 0.281 266 V C 0.232 176.521 176.094 0.326 0.000 1.015 266 V CA -0.373 62.099 62.300 0.287 0.000 0.823 266 V CB 1.457 33.492 31.823 0.352 0.000 1.009 266 V HN 0.840 nan 8.190 nan 0.000 0.436 267 S N 6.358 122.201 115.700 0.238 0.000 2.498 267 S HA 0.648 5.117 4.470 -0.001 0.000 0.317 267 S C 0.285 175.017 174.600 0.221 0.000 1.090 267 S CA -0.732 57.607 58.200 0.232 0.000 1.089 267 S CB 0.896 64.199 63.200 0.171 0.000 0.997 267 S HN 0.651 nan 8.310 nan 0.000 0.470 268 M N 5.154 124.912 119.600 0.263 0.000 2.596 268 M HA 0.323 4.803 4.480 -0.001 0.000 0.364 268 M C -0.627 175.806 176.300 0.221 0.000 1.158 268 M CA -0.146 55.296 55.300 0.237 0.000 0.940 268 M CB -0.817 31.956 32.600 0.289 0.000 1.388 268 M HN 0.375 nan 8.290 nan 0.000 0.522 269 L N 1.741 123.095 121.223 0.218 0.000 2.467 269 L HA 0.152 4.492 4.340 -0.001 0.000 0.270 269 L C 1.580 178.552 176.870 0.171 0.000 1.205 269 L CA 0.217 55.210 54.840 0.255 0.000 0.828 269 L CB 0.520 42.761 42.059 0.305 0.000 1.101 269 L HN 0.412 nan 8.230 nan 0.000 0.479 270 T N -2.625 112.007 114.554 0.129 0.000 3.010 270 T HA 0.258 4.607 4.350 -0.001 0.000 0.257 270 T C 0.394 174.989 174.700 -0.175 0.000 1.020 270 T CA -0.224 61.868 62.100 -0.014 0.000 0.938 270 T CB 0.249 69.112 68.868 -0.009 0.000 1.049 270 T HN 0.480 nan 8.240 nan 0.000 0.522 271 K N 0.963 121.141 120.400 -0.370 0.000 2.482 271 K HA 0.500 4.820 4.320 -0.001 0.000 0.257 271 K C -1.176 175.298 176.600 -0.211 0.000 0.969 271 K CA -0.822 55.155 56.287 -0.517 0.000 0.842 271 K CB 2.334 34.138 32.500 -1.159 0.000 1.359 271 K HN 0.080 nan 8.250 nan 0.000 0.441 272 E N 1.371 121.515 120.200 -0.094 0.000 2.376 272 E HA 0.047 4.397 4.350 -0.001 0.000 0.266 272 E C -0.972 175.652 176.600 0.039 0.000 1.009 272 E CA -0.263 56.121 56.400 -0.026 0.000 0.902 272 E CB 0.484 30.229 29.700 0.075 0.000 0.972 272 E HN 0.147 nan 8.360 nan 0.000 0.439 273 L N 5.258 126.427 121.223 -0.090 0.000 2.280 273 L HA 0.351 4.691 4.340 -0.001 0.000 0.287 273 L C -1.808 174.792 176.870 -0.449 0.000 1.023 273 L CA -0.396 54.368 54.840 -0.127 0.000 0.819 273 L CB 0.232 42.206 42.059 -0.140 0.000 1.212 273 L HN 0.410 nan 8.230 nan 0.000 0.420 274 Y N 4.708 124.820 120.300 -0.314 0.000 2.393 274 Y HA 0.371 4.921 4.550 -0.001 0.000 0.341 274 Y C 0.182 175.885 175.900 -0.327 0.000 0.988 274 Y CA -0.408 57.479 58.100 -0.354 0.000 1.078 274 Y CB 1.494 39.445 38.460 -0.848 0.000 1.203 274 Y HN 0.518 nan 8.280 nan 0.000 0.453 275 F N 1.006 121.096 119.950 0.232 0.000 2.797 275 F HA 0.009 4.535 4.527 -0.001 0.000 0.302 275 F C 0.507 176.461 175.800 0.256 0.000 1.130 275 F CA -0.312 57.804 58.000 0.192 0.000 1.387 275 F CB -0.377 38.722 39.000 0.165 0.000 1.107 275 F HN 0.570 nan 8.300 nan 0.000 0.577 276 Y N -3.023 117.406 120.300 0.215 0.000 2.986 276 Y HA 0.537 5.086 4.550 -0.001 0.000 0.266 276 Y C 0.818 176.834 175.900 0.194 0.000 1.419 276 Y CA -1.612 56.592 58.100 0.173 0.000 1.147 276 Y CB -0.656 37.902 38.460 0.162 0.000 1.106 276 Y HN -0.046 nan 8.280 nan 0.000 0.678 277 H N 0.000 118.906 119.070 -0.273 0.000 2.539 277 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 277 H CA 0.000 55.868 56.048 -0.300 0.000 1.023 277 H CB 0.000 29.482 29.762 -0.467 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496