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 3dek_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 0.000 176.282 176.300 -0.029 0.000 2.045 34 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 34 D CB 0.000 40.802 40.800 0.003 0.000 0.688 35 N N -0.017 118.667 118.700 -0.026 0.000 2.270 35 N HA 0.052 4.792 4.740 0.000 0.000 0.198 35 N C -0.290 175.183 175.510 -0.062 0.000 1.117 35 N CA -0.007 53.017 53.050 -0.042 0.000 0.845 35 N CB 0.731 39.212 38.487 -0.012 0.000 0.980 35 N HN 0.204 nan 8.380 nan 0.000 0.486 36 S N -0.876 114.796 115.700 -0.047 0.000 2.549 36 S HA 0.389 4.859 4.470 0.000 0.000 0.280 36 S C -0.845 173.735 174.600 -0.034 0.000 1.109 36 S CA -0.953 57.232 58.200 -0.025 0.000 0.905 36 S CB 0.904 64.222 63.200 0.198 0.000 1.081 36 S HN -0.007 nan 8.310 nan 0.000 0.477 37 Y N 1.754 122.110 120.300 0.093 0.000 2.702 37 Y HA 0.166 4.716 4.550 0.000 0.000 0.336 37 Y C 1.240 177.223 175.900 0.138 0.000 1.235 37 Y CA 0.169 58.327 58.100 0.097 0.000 1.492 37 Y CB 0.531 39.027 38.460 0.061 0.000 1.308 37 Y HN 0.679 nan 8.280 nan 0.000 0.589 38 K N 3.688 124.288 120.400 0.334 0.000 2.382 38 K HA 0.016 4.336 4.320 0.000 0.000 0.286 38 K C 0.047 176.840 176.600 0.322 0.000 1.062 38 K CA -0.021 56.428 56.287 0.269 0.000 1.000 38 K CB 0.157 32.774 32.500 0.195 0.000 0.954 38 K HN 0.667 nan 8.250 nan 0.000 0.470 39 M N 2.986 122.750 119.600 0.272 0.000 2.356 39 M HA 0.016 4.496 4.480 0.000 0.000 0.262 39 M C -0.071 176.292 176.300 0.105 0.000 1.097 39 M CA 0.211 55.646 55.300 0.226 0.000 0.991 39 M CB 0.031 32.763 32.600 0.221 0.000 1.450 39 M HN 0.507 nan 8.290 nan 0.000 0.495 40 D N -0.882 119.480 120.400 -0.064 0.000 2.615 40 D HA 0.051 4.691 4.640 0.000 0.000 0.236 40 D C -0.162 176.013 176.300 -0.208 0.000 1.233 40 D CA -0.388 53.438 54.000 -0.289 0.000 0.829 40 D CB -0.681 39.614 40.800 -0.841 0.000 1.024 40 D HN 0.064 nan 8.370 nan 0.000 0.490 41 Y N 0.957 121.202 120.300 -0.092 0.000 2.426 41 Y HA 0.126 4.676 4.550 0.000 0.000 0.344 41 Y C -0.665 175.189 175.900 -0.078 0.000 1.256 41 Y CA -1.475 56.587 58.100 -0.064 0.000 1.451 41 Y CB 0.132 38.572 38.460 -0.033 0.000 1.342 41 Y HN -0.090 nan 8.280 nan 0.000 0.600 42 P HA -0.195 nan 4.420 nan 0.000 0.217 42 P C -0.746 176.559 177.300 0.007 0.000 1.151 42 P CA 1.673 64.788 63.100 0.025 0.000 0.849 42 P CB 0.250 31.968 31.700 0.031 0.000 0.787 43 E N -1.826 118.390 120.200 0.026 0.000 2.238 43 E HA 0.263 4.613 4.350 0.000 0.000 0.267 43 E C 1.005 177.560 176.600 -0.076 0.000 0.887 43 E CA -0.856 55.523 56.400 -0.036 0.000 0.769 43 E CB 1.236 30.918 29.700 -0.030 0.000 1.187 43 E HN -0.221 nan 8.360 nan 0.000 0.416 44 M N 0.965 120.440 119.600 -0.208 0.000 2.080 44 M HA 0.012 4.492 4.480 0.000 0.000 0.260 44 M C 0.979 177.076 176.300 -0.337 0.000 1.068 44 M CA 1.738 56.789 55.300 -0.415 0.000 1.109 44 M CB -1.120 30.946 32.600 -0.890 0.000 1.342 44 M HN 0.869 nan 8.290 nan 0.000 0.405 45 G N -0.764 107.913 108.800 -0.204 0.000 2.347 45 G HA2 0.082 4.042 3.960 0.000 0.000 0.341 45 G HA3 0.082 4.042 3.960 0.000 0.000 0.341 45 G C -1.180 173.852 174.900 0.220 0.000 1.287 45 G CA -1.012 44.135 45.100 0.079 0.000 0.984 45 G HN 0.256 nan 8.290 nan 0.000 0.526 46 L N -0.731 120.646 121.223 0.258 0.000 2.436 46 L HA 0.559 4.900 4.340 0.000 0.000 0.265 46 L C 0.688 177.530 176.870 -0.047 0.000 1.168 46 L CA -0.544 54.394 54.840 0.163 0.000 0.815 46 L CB 1.409 43.619 42.059 0.252 0.000 1.109 46 L HN 0.753 nan 8.230 nan 0.000 0.462 47 C N 4.172 123.369 119.300 -0.171 0.000 2.534 47 C HA 0.523 4.983 4.460 0.000 0.000 0.309 47 C C -0.183 174.575 174.990 -0.387 0.000 1.072 47 C CA -0.643 58.072 59.018 -0.505 0.000 1.441 47 C CB -0.813 26.570 27.740 -0.595 0.000 1.906 47 C HN 0.622 nan 8.230 nan 0.000 0.429 48 I N 6.283 126.605 120.570 -0.415 0.000 2.396 48 I HA 0.360 4.530 4.170 0.000 0.000 0.289 48 I C 0.243 176.212 176.117 -0.246 0.000 1.056 48 I CA 0.508 61.678 61.300 -0.218 0.000 1.365 48 I CB 0.854 38.811 38.000 -0.072 0.000 1.407 48 I HN 0.518 nan 8.210 nan 0.000 0.509 49 I N 7.815 128.287 120.570 -0.163 0.000 2.328 49 I HA 0.355 4.525 4.170 0.000 0.000 0.287 49 I C -0.337 175.745 176.117 -0.058 0.000 1.012 49 I CA -0.351 60.869 61.300 -0.133 0.000 1.195 49 I CB 0.727 38.654 38.000 -0.122 0.000 1.350 49 I HN 0.329 nan 8.210 nan 0.000 0.464 50 I N 6.394 126.945 120.570 -0.030 0.000 2.307 50 I HA 0.214 4.384 4.170 0.000 0.000 0.289 50 I C 0.057 176.181 176.117 0.012 0.000 1.021 50 I CA -0.200 61.104 61.300 0.007 0.000 1.224 50 I CB 0.830 38.857 38.000 0.044 0.000 1.376 50 I HN 0.637 nan 8.210 nan 0.000 0.470 51 N N 6.482 125.182 118.700 0.000 0.000 2.626 51 N HA 0.218 4.958 4.740 0.000 0.000 0.242 51 N C -0.990 174.506 175.510 -0.024 0.000 1.005 51 N CA -0.534 52.514 53.050 -0.004 0.000 0.905 51 N CB 0.625 39.105 38.487 -0.011 0.000 1.128 51 N HN 0.503 nan 8.380 nan 0.000 0.512 52 N N 2.853 121.547 118.700 -0.010 0.000 2.439 52 N HA 0.099 4.839 4.740 0.000 0.000 0.249 52 N C 0.467 175.881 175.510 -0.161 0.000 1.003 52 N CA -0.125 52.859 53.050 -0.111 0.000 0.942 52 N CB 2.015 40.495 38.487 -0.013 0.000 1.115 52 N HN 0.612 nan 8.380 nan 0.000 0.505 53 K N 1.586 121.826 120.400 -0.266 0.000 2.286 53 K HA 0.231 4.551 4.320 0.000 0.000 0.203 53 K C -0.362 176.110 176.600 -0.213 0.000 1.078 53 K CA 0.412 56.613 56.287 -0.143 0.000 0.957 53 K CB 0.437 32.895 32.500 -0.070 0.000 1.018 53 K HN 0.338 nan 8.250 nan 0.000 0.484 54 N N 0.454 118.905 118.700 -0.415 0.000 2.342 54 N HA 0.250 4.991 4.740 0.000 0.000 0.293 54 N C -1.483 173.756 175.510 -0.452 0.000 1.026 54 N CA -0.287 52.611 53.050 -0.253 0.000 0.857 54 N CB 1.353 39.782 38.487 -0.096 0.000 1.256 54 N HN -0.063 nan 8.380 nan 0.000 0.484 55 F N 0.332 120.356 119.950 0.122 0.000 2.495 55 F HA 0.329 4.856 4.527 0.001 0.000 0.327 55 F C 1.266 177.180 175.800 0.190 0.000 1.103 55 F CA -0.794 57.296 58.000 0.150 0.000 0.949 55 F CB 0.954 40.015 39.000 0.101 0.000 1.142 55 F HN 0.255 nan 8.300 nan 0.000 0.457 56 H N 2.156 121.334 119.070 0.180 0.000 3.073 56 H HA -0.050 4.507 4.556 0.000 0.000 0.340 56 H C 0.960 176.344 175.328 0.093 0.000 1.054 56 H CA 0.239 56.352 56.048 0.107 0.000 1.372 56 H CB 1.018 30.837 29.762 0.095 0.000 1.314 56 H HN 0.687 nan 8.280 nan 0.000 0.603 57 K N 1.177 121.670 120.400 0.156 0.000 2.147 57 K HA -0.139 4.182 4.320 0.000 0.000 0.205 57 K C 2.178 178.827 176.600 0.080 0.000 1.049 57 K CA 1.415 57.757 56.287 0.091 0.000 0.936 57 K CB 0.080 32.608 32.500 0.047 0.000 0.722 57 K HN 0.573 nan 8.250 nan 0.000 0.446 58 S N -0.006 115.758 115.700 0.106 0.000 2.442 58 S HA -0.158 4.312 4.470 0.000 0.000 0.236 58 S C 1.998 176.628 174.600 0.051 0.000 1.007 58 S CA 1.608 59.855 58.200 0.077 0.000 0.965 58 S CB -0.647 62.611 63.200 0.098 0.000 0.773 58 S HN 0.460 nan 8.310 nan 0.000 0.504 59 T N -1.561 113.026 114.554 0.055 0.000 2.894 59 T HA 0.354 4.704 4.350 0.000 0.000 0.258 59 T C 1.776 176.429 174.700 -0.077 0.000 1.043 59 T CA 0.923 63.012 62.100 -0.019 0.000 1.141 59 T CB -1.070 67.776 68.868 -0.037 0.000 0.873 59 T HN 1.246 nan 8.240 nan 0.000 0.449 60 G N 1.961 110.733 108.800 -0.047 0.000 2.160 60 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 60 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 60 G C -0.049 174.757 174.900 -0.158 0.000 1.022 60 G CA 0.233 45.288 45.100 -0.075 0.000 0.741 60 G HN 0.625 nan 8.290 nan 0.000 0.508 61 M N 1.797 121.279 119.600 -0.197 0.000 2.233 61 M HA 0.381 4.861 4.480 0.000 0.000 0.355 61 M C 1.212 177.442 176.300 -0.117 0.000 1.191 61 M CA -0.178 54.888 55.300 -0.389 0.000 1.101 61 M CB 1.109 33.256 32.600 -0.755 0.000 1.592 61 M HN 0.390 nan 8.290 nan 0.000 0.461 62 T N -0.142 114.351 114.554 -0.102 0.000 2.813 62 T HA 0.254 4.604 4.350 0.000 0.000 0.297 62 T C 0.524 175.418 174.700 0.323 0.000 1.036 62 T CA -0.981 61.177 62.100 0.097 0.000 1.044 62 T CB 0.746 69.647 68.868 0.056 0.000 0.993 62 T HN 0.734 nan 8.240 nan 0.000 0.535 63 S N 0.709 116.560 115.700 0.252 0.000 2.580 63 S HA 0.275 4.746 4.470 0.000 0.000 0.274 63 S C 0.036 174.761 174.600 0.209 0.000 1.329 63 S CA -0.996 57.361 58.200 0.263 0.000 1.036 63 S CB 0.193 63.481 63.200 0.146 0.000 0.919 63 S HN 0.702 nan 8.310 nan 0.000 0.515 64 R N 2.566 123.174 120.500 0.181 0.000 2.825 64 R HA 0.202 4.543 4.340 0.000 0.000 0.261 64 R C 0.193 176.528 176.300 0.058 0.000 1.341 64 R CA -0.159 55.984 56.100 0.072 0.000 1.353 64 R CB 0.238 30.539 30.300 0.001 0.000 1.191 64 R HN 0.856 nan 8.270 nan 0.000 0.590 65 S N 0.166 115.908 115.700 0.070 0.000 2.549 65 S HA 0.252 4.722 4.470 0.000 0.000 0.286 65 S C 1.305 175.945 174.600 0.067 0.000 1.314 65 S CA 0.326 58.566 58.200 0.067 0.000 1.062 65 S CB 1.282 64.527 63.200 0.075 0.000 0.865 65 S HN 0.822 nan 8.310 nan 0.000 0.498 66 G N 1.794 110.631 108.800 0.063 0.000 2.175 66 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 66 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 66 G C 0.766 175.701 174.900 0.059 0.000 0.982 66 G CA 0.514 45.656 45.100 0.070 0.000 0.641 66 G HN 1.046 nan 8.290 nan 0.000 0.527 67 T N -0.304 114.275 114.554 0.043 0.000 2.985 67 T HA 0.046 4.396 4.350 0.000 0.000 0.266 67 T C 1.919 176.635 174.700 0.028 0.000 1.076 67 T CA 2.050 64.169 62.100 0.032 0.000 1.135 67 T CB -0.222 68.657 68.868 0.019 0.000 0.890 67 T HN 0.278 nan 8.240 nan 0.000 0.480 68 D N 0.523 120.939 120.400 0.026 0.000 2.219 68 D HA -0.028 4.612 4.640 0.000 0.000 0.205 68 D C 2.145 178.461 176.300 0.026 0.000 0.970 68 D CA 0.597 54.609 54.000 0.020 0.000 0.851 68 D CB -0.220 40.590 40.800 0.017 0.000 0.943 68 D HN 0.298 nan 8.370 nan 0.000 0.488 69 V N 1.138 121.075 119.914 0.037 0.000 2.233 69 V HA -0.252 3.868 4.120 0.000 0.000 0.247 69 V C 1.881 177.999 176.094 0.041 0.000 1.050 69 V CA 1.800 64.126 62.300 0.043 0.000 1.010 69 V CB -0.541 31.317 31.823 0.059 0.000 0.637 69 V HN 0.097 nan 8.190 nan 0.000 0.444 70 D N 0.665 121.093 120.400 0.046 0.000 2.126 70 D HA -0.206 4.434 4.640 0.000 0.000 0.190 70 D C 2.225 178.541 176.300 0.027 0.000 1.001 70 D CA 2.046 56.071 54.000 0.041 0.000 0.841 70 D CB -0.558 40.269 40.800 0.045 0.000 0.949 70 D HN 0.443 nan 8.370 nan 0.000 0.446 71 A N 0.671 123.503 122.820 0.020 0.000 1.940 71 A HA -0.065 4.256 4.320 0.000 0.000 0.219 71 A C 2.276 179.867 177.584 0.011 0.000 1.176 71 A CA 2.454 54.496 52.037 0.008 0.000 0.631 71 A CB -0.663 18.337 19.000 0.001 0.000 0.814 71 A HN 0.265 nan 8.150 nan 0.000 0.446 72 A N -0.115 122.715 122.820 0.016 0.000 1.897 72 A HA -0.147 4.173 4.320 0.000 0.000 0.215 72 A C 2.036 179.632 177.584 0.020 0.000 1.181 72 A CA 1.732 53.778 52.037 0.016 0.000 0.620 72 A CB -0.608 18.401 19.000 0.016 0.000 0.821 72 A HN 0.521 nan 8.150 nan 0.000 0.443 73 N N 0.396 119.109 118.700 0.023 0.000 2.069 73 N HA -0.128 4.612 4.740 0.000 0.000 0.191 73 N C 1.634 177.163 175.510 0.032 0.000 1.031 73 N CA 1.713 54.776 53.050 0.021 0.000 0.852 73 N CB -0.493 38.007 38.487 0.022 0.000 1.018 73 N HN 0.475 nan 8.380 nan 0.000 0.423 74 L N 0.477 121.731 121.223 0.052 0.000 2.012 74 L HA -0.139 4.201 4.340 0.000 0.000 0.210 74 L C 2.701 179.662 176.870 0.151 0.000 1.073 74 L CA 1.259 56.174 54.840 0.124 0.000 0.748 74 L CB -0.418 41.680 42.059 0.064 0.000 0.891 74 L HN 0.207 nan 8.230 nan 0.000 0.431 75 R N -0.044 120.495 120.500 0.065 0.000 2.083 75 R HA -0.233 4.108 4.340 0.000 0.000 0.237 75 R C 2.288 178.622 176.300 0.057 0.000 1.137 75 R CA 1.798 57.929 56.100 0.051 0.000 0.951 75 R CB -0.056 30.256 30.300 0.019 0.000 0.851 75 R HN 0.177 nan 8.270 nan 0.000 0.434 76 E N -0.339 119.880 120.200 0.032 0.000 2.047 76 E HA -0.094 4.256 4.350 0.000 0.000 0.191 76 E C 1.818 178.409 176.600 -0.014 0.000 0.987 76 E CA 1.980 58.385 56.400 0.009 0.000 0.799 76 E CB -0.322 29.377 29.700 -0.002 0.000 0.752 76 E HN 0.311 nan 8.360 nan 0.000 0.449 77 T N 0.084 114.615 114.554 -0.037 0.000 2.635 77 T HA -0.173 4.177 4.350 0.000 0.000 0.267 77 T C 1.613 176.164 174.700 -0.249 0.000 1.040 77 T CA 1.631 63.632 62.100 -0.164 0.000 1.156 77 T CB -0.524 68.204 68.868 -0.232 0.000 0.863 77 T HN 0.132 nan 8.240 nan 0.000 0.430 78 F N 0.828 120.710 119.950 -0.113 0.000 2.367 78 F HA 0.167 4.694 4.527 0.000 0.000 0.298 78 F C 2.559 178.357 175.800 -0.003 0.000 1.094 78 F CA 0.445 58.380 58.000 -0.109 0.000 1.409 78 F CB -0.213 38.662 39.000 -0.207 0.000 1.064 78 F HN -0.038 nan 8.300 nan 0.000 0.528 79 R N 0.638 121.206 120.500 0.113 0.000 2.073 79 R HA -0.166 4.174 4.340 0.000 0.000 0.234 79 R C 1.992 178.298 176.300 0.009 0.000 1.134 79 R CA 1.742 57.879 56.100 0.061 0.000 0.952 79 R CB -0.280 30.040 30.300 0.033 0.000 0.850 79 R HN 0.154 nan 8.270 nan 0.000 0.433 80 N N 0.915 119.599 118.700 -0.027 0.000 2.137 80 N HA -0.178 4.562 4.740 0.000 0.000 0.190 80 N C 1.630 177.092 175.510 -0.079 0.000 1.017 80 N CA 1.194 54.212 53.050 -0.053 0.000 0.859 80 N CB -0.227 38.222 38.487 -0.062 0.000 1.002 80 N HN 0.311 nan 8.380 nan 0.000 0.428 81 L N -0.020 121.146 121.223 -0.095 0.000 2.610 81 L HA 0.025 4.365 4.340 0.000 0.000 0.232 81 L C 0.228 177.065 176.870 -0.056 0.000 1.149 81 L CA 0.234 55.020 54.840 -0.091 0.000 0.872 81 L CB -0.112 41.846 42.059 -0.168 0.000 0.992 81 L HN 0.036 nan 8.230 nan 0.000 0.447 82 K N -1.666 118.711 120.400 -0.039 0.000 3.338 82 K HA -0.194 4.126 4.320 0.000 0.000 0.292 82 K C -0.680 175.843 176.600 -0.129 0.000 1.268 82 K CA 0.598 56.830 56.287 -0.091 0.000 0.853 82 K CB -2.253 30.154 32.500 -0.155 0.000 1.342 82 K HN 0.174 nan 8.250 nan 0.000 0.501 83 Y N 1.048 121.352 120.300 0.007 0.000 2.301 83 Y HA 0.200 4.750 4.550 0.001 0.000 0.325 83 Y C 1.079 176.978 175.900 -0.001 0.000 1.203 83 Y CA -0.426 57.687 58.100 0.021 0.000 1.255 83 Y CB 0.922 39.425 38.460 0.071 0.000 1.232 83 Y HN 0.045 nan 8.280 nan 0.000 0.501 84 E N 2.714 122.997 120.200 0.138 0.000 1.932 84 E HA 0.246 4.597 4.350 0.000 0.000 0.275 84 E C -1.236 175.395 176.600 0.052 0.000 1.159 84 E CA -0.333 56.109 56.400 0.071 0.000 0.905 84 E CB 0.231 29.958 29.700 0.046 0.000 1.059 84 E HN 0.399 nan 8.360 nan 0.000 0.400 85 V N 5.373 125.309 119.914 0.037 0.000 2.614 85 V HA 0.226 4.347 4.120 0.000 0.000 0.291 85 V C 0.398 176.483 176.094 -0.015 0.000 1.049 85 V CA 0.040 62.334 62.300 -0.010 0.000 1.038 85 V CB 1.020 32.844 31.823 0.002 0.000 0.980 85 V HN 0.626 nan 8.190 nan 0.000 0.481 86 R N 3.536 124.015 120.500 -0.035 0.000 2.473 86 R HA 0.412 4.752 4.340 0.000 0.000 0.303 86 R C -1.146 175.135 176.300 -0.032 0.000 1.002 86 R CA -0.678 55.410 56.100 -0.020 0.000 0.884 86 R CB 1.334 31.633 30.300 -0.002 0.000 1.173 86 R HN 0.660 nan 8.270 nan 0.000 0.464 87 N N 2.089 120.775 118.700 -0.024 0.000 2.479 87 N HA 0.269 5.010 4.740 0.000 0.000 0.285 87 N C -0.888 174.614 175.510 -0.014 0.000 1.075 87 N CA -0.314 52.721 53.050 -0.025 0.000 0.967 87 N CB 0.956 39.431 38.487 -0.020 0.000 1.137 87 N HN 0.115 nan 8.380 nan 0.000 0.472 88 K N 1.781 122.174 120.400 -0.013 0.000 2.443 88 K HA 0.432 4.752 4.320 0.000 0.000 0.252 88 K C -1.116 175.478 176.600 -0.010 0.000 0.933 88 K CA -0.681 55.602 56.287 -0.005 0.000 0.792 88 K CB 1.642 34.145 32.500 0.005 0.000 1.185 88 K HN 0.532 nan 8.250 nan 0.000 0.425 89 N N 2.042 120.734 118.700 -0.014 0.000 2.362 89 N HA 0.176 4.916 4.740 0.000 0.000 0.298 89 N C -0.975 174.512 175.510 -0.038 0.000 1.048 89 N CA -0.324 52.710 53.050 -0.027 0.000 0.858 89 N CB 1.339 39.809 38.487 -0.028 0.000 1.218 89 N HN 0.471 nan 8.380 nan 0.000 0.488 90 D N 0.930 121.287 120.400 -0.073 0.000 2.697 90 D HA -0.174 4.467 4.640 0.000 0.000 0.238 90 D C -0.201 176.069 176.300 -0.051 0.000 1.152 90 D CA 0.818 54.750 54.000 -0.113 0.000 0.666 90 D CB -0.900 39.831 40.800 -0.115 0.000 1.037 90 D HN 0.422 nan 8.370 nan 0.000 0.423 91 L N 0.261 121.472 121.223 -0.021 0.000 2.395 91 L HA 0.280 4.620 4.340 0.000 0.000 0.269 91 L C 1.758 178.645 176.870 0.029 0.000 1.133 91 L CA -0.457 54.393 54.840 0.016 0.000 0.812 91 L CB 0.875 42.953 42.059 0.031 0.000 1.125 91 L HN 0.087 nan 8.230 nan 0.000 0.452 92 T N -1.239 113.336 114.554 0.035 0.000 2.788 92 T HA 0.186 4.536 4.350 0.000 0.000 0.287 92 T C 1.151 175.877 174.700 0.044 0.000 1.007 92 T CA -0.624 61.489 62.100 0.021 0.000 1.005 92 T CB 0.863 69.744 68.868 0.021 0.000 1.012 92 T HN 0.734 nan 8.240 nan 0.000 0.530 93 R N 0.813 121.338 120.500 0.041 0.000 2.103 93 R HA -0.159 4.181 4.340 0.000 0.000 0.242 93 R C 1.785 178.118 176.300 0.055 0.000 1.142 93 R CA 1.896 58.028 56.100 0.053 0.000 0.960 93 R CB -0.829 29.496 30.300 0.041 0.000 0.858 93 R HN 0.702 nan 8.270 nan 0.000 0.439 94 E N 0.962 121.190 120.200 0.045 0.000 2.072 94 E HA -0.143 4.207 4.350 0.000 0.000 0.191 94 E C 1.933 178.558 176.600 0.041 0.000 0.985 94 E CA 1.684 58.111 56.400 0.046 0.000 0.801 94 E CB -0.069 29.654 29.700 0.039 0.000 0.750 94 E HN 0.557 nan 8.360 nan 0.000 0.452 95 E N 0.318 120.541 120.200 0.039 0.000 2.047 95 E HA -0.155 4.195 4.350 0.000 0.000 0.191 95 E C 2.037 178.658 176.600 0.036 0.000 0.987 95 E CA 0.785 57.204 56.400 0.032 0.000 0.799 95 E CB -0.088 29.632 29.700 0.033 0.000 0.752 95 E HN 0.193 nan 8.360 nan 0.000 0.449 96 I N 0.993 121.597 120.570 0.057 0.000 2.087 96 I HA -0.289 3.881 4.170 0.000 0.000 0.240 96 I C 2.496 178.659 176.117 0.078 0.000 1.054 96 I CA 1.288 62.636 61.300 0.081 0.000 1.311 96 I CB -1.306 36.757 38.000 0.105 0.000 1.024 96 I HN 0.039 nan 8.210 nan 0.000 0.402 97 V N 0.722 120.689 119.914 0.088 0.000 2.282 97 V HA -0.266 3.855 4.120 0.000 0.000 0.249 97 V C 2.702 178.738 176.094 -0.097 0.000 1.057 97 V CA 1.895 64.253 62.300 0.097 0.000 1.032 97 V CB -0.635 31.287 31.823 0.165 0.000 0.645 97 V HN 0.390 nan 8.190 nan 0.000 0.447 98 E N -0.245 119.923 120.200 -0.054 0.000 2.038 98 E HA -0.239 4.111 4.350 0.000 0.000 0.195 98 E C 2.142 178.666 176.600 -0.128 0.000 1.000 98 E CA 1.539 57.882 56.400 -0.094 0.000 0.803 98 E CB -0.546 29.133 29.700 -0.034 0.000 0.750 98 E HN 0.432 nan 8.360 nan 0.000 0.448 99 L N 0.660 121.848 121.223 -0.059 0.000 2.013 99 L HA -0.214 4.127 4.340 0.000 0.000 0.212 99 L C 2.269 179.112 176.870 -0.046 0.000 1.073 99 L CA 1.796 56.622 54.840 -0.023 0.000 0.753 99 L CB -0.597 41.482 42.059 0.034 0.000 0.890 99 L HN 0.116 nan 8.230 nan 0.000 0.432 100 M N -0.927 118.630 119.600 -0.072 0.000 2.117 100 M HA -0.187 4.294 4.480 0.000 0.000 0.262 100 M C 2.420 178.354 176.300 -0.610 0.000 1.065 100 M CA 1.468 56.723 55.300 -0.076 0.000 1.114 100 M CB -1.408 31.276 32.600 0.140 0.000 1.361 100 M HN 0.325 nan 8.290 nan 0.000 0.408 101 R N 0.476 120.363 120.500 -1.022 0.000 2.080 101 R HA -0.188 4.153 4.340 0.000 0.000 0.236 101 R C 1.690 177.734 176.300 -0.427 0.000 1.137 101 R CA 1.956 57.466 56.100 -0.983 0.000 0.943 101 R CB -0.163 29.711 30.300 -0.710 0.000 0.846 101 R HN 0.299 nan 8.270 nan 0.000 0.431 102 D N -0.170 120.074 120.400 -0.259 0.000 2.092 102 D HA -0.152 4.488 4.640 0.000 0.000 0.193 102 D C 1.960 178.205 176.300 -0.091 0.000 0.994 102 D CA 1.342 55.263 54.000 -0.132 0.000 0.828 102 D CB -0.390 40.365 40.800 -0.076 0.000 0.963 102 D HN 0.077 nan 8.370 nan 0.000 0.450 103 V N 1.302 121.192 119.914 -0.040 0.000 2.407 103 V HA -0.231 3.889 4.120 0.000 0.000 0.248 103 V C 2.581 178.719 176.094 0.074 0.000 1.055 103 V CA 1.986 64.340 62.300 0.090 0.000 1.049 103 V CB -0.688 31.296 31.823 0.267 0.000 0.662 103 V HN 0.291 nan 8.190 nan 0.000 0.455 104 S N -0.270 115.282 115.700 -0.248 0.000 2.442 104 S HA -0.183 4.288 4.470 0.000 0.000 0.236 104 S C 1.774 176.274 174.600 -0.165 0.000 1.007 104 S CA 1.236 59.144 58.200 -0.486 0.000 0.965 104 S CB -0.359 62.261 63.200 -0.967 0.000 0.773 104 S HN 0.660 nan 8.310 nan 0.000 0.504 105 K N 0.800 121.134 120.400 -0.110 0.000 2.393 105 K HA 0.228 4.548 4.320 0.000 0.000 0.193 105 K C 0.480 177.061 176.600 -0.032 0.000 1.026 105 K CA 0.018 56.269 56.287 -0.059 0.000 1.064 105 K CB 0.221 32.678 32.500 -0.071 0.000 0.833 105 K HN 0.584 nan 8.250 nan 0.000 0.521 106 E N 1.378 121.560 120.200 -0.030 0.000 2.416 106 E HA -0.046 4.304 4.350 0.000 0.000 0.254 106 E C -0.454 176.057 176.600 -0.148 0.000 1.241 106 E CA 0.019 56.341 56.400 -0.130 0.000 0.969 106 E CB 0.449 30.000 29.700 -0.248 0.000 0.999 106 E HN -0.043 nan 8.360 nan 0.000 0.481 107 D N 0.203 120.480 120.400 -0.206 0.000 2.373 107 D HA 0.062 4.703 4.640 0.000 0.000 0.227 107 D C -0.284 175.886 176.300 -0.216 0.000 1.091 107 D CA -0.189 53.737 54.000 -0.124 0.000 0.840 107 D CB 0.341 41.102 40.800 -0.066 0.000 1.060 107 D HN 0.400 nan 8.370 nan 0.000 0.502 108 H N 2.497 121.545 119.070 -0.036 0.000 2.505 108 H HA 0.129 4.686 4.556 0.001 0.000 0.289 108 H C 1.271 176.546 175.328 -0.088 0.000 1.052 108 H CA -0.132 55.885 56.048 -0.051 0.000 1.156 108 H CB 0.585 30.313 29.762 -0.057 0.000 1.507 108 H HN 0.316 nan 8.280 nan 0.000 0.548 109 S N 0.980 116.695 115.700 0.024 0.000 2.374 109 S HA -0.145 4.325 4.470 0.000 0.000 0.227 109 S C 1.776 176.387 174.600 0.018 0.000 1.037 109 S CA 1.345 59.555 58.200 0.016 0.000 1.024 109 S CB 0.021 63.245 63.200 0.039 0.000 0.861 109 S HN 0.448 nan 8.310 nan 0.000 0.456 110 K N 0.519 120.934 120.400 0.026 0.000 2.437 110 K HA 0.165 4.485 4.320 0.000 0.000 0.198 110 K C 0.003 176.627 176.600 0.040 0.000 1.024 110 K CA 0.087 56.425 56.287 0.086 0.000 1.148 110 K CB 0.324 32.857 32.500 0.055 0.000 0.860 110 K HN 0.218 nan 8.250 nan 0.000 0.515 111 R N -0.477 119.962 120.500 -0.102 0.000 2.589 111 R HA 0.248 4.589 4.340 0.000 0.000 0.293 111 R C 0.517 176.588 176.300 -0.381 0.000 0.963 111 R CA -0.377 55.650 56.100 -0.121 0.000 0.905 111 R CB 1.667 31.979 30.300 0.020 0.000 1.144 111 R HN -0.108 nan 8.270 nan 0.000 0.459 112 S N 0.323 115.902 115.700 -0.202 0.000 2.414 112 S HA -0.040 4.430 4.470 0.000 0.000 0.227 112 S C 0.635 175.138 174.600 -0.162 0.000 1.022 112 S CA 1.035 59.134 58.200 -0.168 0.000 0.958 112 S CB 0.137 63.377 63.200 0.068 0.000 0.797 112 S HN 0.797 nan 8.310 nan 0.000 0.493 113 S N -0.591 115.071 115.700 -0.064 0.000 2.757 113 S HA 0.718 5.189 4.470 0.000 0.000 0.285 113 S C -1.646 173.029 174.600 0.125 0.000 1.196 113 S CA -0.924 57.267 58.200 -0.015 0.000 0.856 113 S CB 1.374 64.596 63.200 0.037 0.000 1.212 113 S HN 0.171 nan 8.310 nan 0.000 0.516 114 F N 0.526 120.390 119.950 -0.142 0.000 2.588 114 F HA 0.740 5.267 4.527 0.001 0.000 0.314 114 F C -1.888 173.677 175.800 -0.392 0.000 1.134 114 F CA -0.503 57.362 58.000 -0.224 0.000 0.961 114 F CB 1.808 40.590 39.000 -0.364 0.000 1.239 114 F HN 0.613 nan 8.300 nan 0.000 0.448 115 V N 4.915 124.015 119.914 -1.356 0.000 2.604 115 V HA 0.552 4.672 4.120 0.000 0.000 0.305 115 V C -1.069 174.044 176.094 -1.634 0.000 1.043 115 V CA -0.877 60.628 62.300 -1.325 0.000 0.888 115 V CB 1.636 32.759 31.823 -1.166 0.000 0.995 115 V HN 0.999 nan 8.190 nan 0.000 0.429 116 C N 5.635 124.145 119.300 -1.317 0.000 2.446 116 C HA 0.799 5.259 4.460 0.000 0.000 0.329 116 C C -0.675 174.015 174.990 -0.499 0.000 1.166 116 C CA -0.209 58.274 59.018 -0.892 0.000 1.341 116 C CB 0.553 27.797 27.740 -0.826 0.000 1.970 116 C HN 0.725 nan 8.230 nan 0.000 0.452 117 V N 7.229 126.931 119.914 -0.353 0.000 2.435 117 V HA 0.538 4.658 4.120 0.000 0.000 0.290 117 V C -0.241 175.820 176.094 -0.054 0.000 1.030 117 V CA -0.416 61.775 62.300 -0.181 0.000 0.881 117 V CB 1.539 33.231 31.823 -0.218 0.000 0.983 117 V HN 0.772 nan 8.190 nan 0.000 0.445 118 L N 6.156 127.396 121.223 0.028 0.000 2.319 118 L HA 0.599 4.939 4.340 0.000 0.000 0.281 118 L C -0.903 176.012 176.870 0.076 0.000 1.005 118 L CA -0.306 54.576 54.840 0.071 0.000 0.828 118 L CB 1.489 43.617 42.059 0.115 0.000 1.227 118 L HN 0.459 nan 8.230 nan 0.000 0.415 119 L N 3.260 124.523 121.223 0.067 0.000 2.342 119 L HA 0.751 5.091 4.340 0.000 0.000 0.276 119 L C -0.062 176.860 176.870 0.087 0.000 0.997 119 L CA -0.063 54.815 54.840 0.064 0.000 0.838 119 L CB 1.636 43.720 42.059 0.042 0.000 1.224 119 L HN 0.668 nan 8.230 nan 0.000 0.416 120 S N 0.401 116.156 115.700 0.091 0.000 2.669 120 S HA 0.406 4.876 4.470 0.000 0.000 0.266 120 S C -1.217 173.408 174.600 0.041 0.000 1.149 120 S CA -0.753 57.544 58.200 0.162 0.000 0.842 120 S CB 1.016 64.397 63.200 0.302 0.000 1.160 120 S HN 0.602 nan 8.310 nan 0.000 0.487 121 H N 0.098 119.242 119.070 0.123 0.000 2.603 121 H HA 0.609 5.165 4.556 0.000 0.000 0.370 121 H C 0.675 176.173 175.328 0.284 0.000 1.225 121 H CA 0.860 56.907 56.048 -0.002 0.000 1.410 121 H CB 0.897 30.417 29.762 -0.403 0.000 1.495 121 H HN 0.923 nan 8.280 nan 0.000 0.602 122 G N 0.178 109.220 108.800 0.403 0.000 2.550 122 G HA2 0.419 4.379 3.960 0.000 0.000 0.293 122 G HA3 0.419 4.379 3.960 0.000 0.000 0.293 122 G C -1.320 173.750 174.900 0.283 0.000 1.402 122 G CA -0.628 44.701 45.100 0.382 0.000 0.784 122 G HN 0.506 nan 8.290 nan 0.000 0.482 123 E N -0.924 119.358 120.200 0.137 0.000 2.433 123 E HA 0.420 4.771 4.350 0.000 0.000 0.273 123 E C -1.121 175.472 176.600 -0.012 0.000 0.950 123 E CA -0.941 55.497 56.400 0.064 0.000 0.796 123 E CB 2.414 32.156 29.700 0.069 0.000 1.330 123 E HN 0.426 nan 8.360 nan 0.000 0.455 124 E N 0.153 120.330 120.200 -0.039 0.000 2.729 124 E HA 0.041 4.392 4.350 0.000 0.000 0.246 124 E C 0.649 177.201 176.600 -0.080 0.000 0.984 124 E CA 1.822 58.176 56.400 -0.077 0.000 0.951 124 E CB -0.294 29.353 29.700 -0.088 0.000 0.914 124 E HN 0.715 nan 8.360 nan 0.000 0.509 125 G N 3.700 112.455 108.800 -0.075 0.000 2.184 125 G HA2 -0.284 3.677 3.960 0.000 0.000 0.264 125 G HA3 -0.284 3.677 3.960 0.000 0.000 0.264 125 G C 0.250 175.106 174.900 -0.074 0.000 0.975 125 G CA 0.304 45.362 45.100 -0.071 0.000 0.642 125 G HN 0.505 nan 8.290 nan 0.000 0.536 126 I N 0.717 121.236 120.570 -0.085 0.000 2.582 126 I HA 0.594 4.764 4.170 0.000 0.000 0.292 126 I C 0.135 176.161 176.117 -0.152 0.000 1.066 126 I CA -1.502 59.694 61.300 -0.173 0.000 1.053 126 I CB 1.918 39.733 38.000 -0.310 0.000 1.241 126 I HN 0.226 nan 8.210 nan 0.000 0.421 127 I N 1.492 121.974 120.570 -0.147 0.000 2.562 127 I HA 0.570 4.741 4.170 0.000 0.000 0.301 127 I C -1.114 174.900 176.117 -0.171 0.000 1.003 127 I CA -0.388 60.878 61.300 -0.058 0.000 1.127 127 I CB 1.153 39.191 38.000 0.062 0.000 1.304 127 I HN 0.177 nan 8.210 nan 0.000 0.446 128 F N 3.155 123.168 119.950 0.105 0.000 2.411 128 F HA 0.639 5.166 4.527 0.000 0.000 0.350 128 F C 1.288 177.231 175.800 0.238 0.000 1.114 128 F CA -0.084 57.998 58.000 0.136 0.000 1.135 128 F CB 1.323 40.363 39.000 0.066 0.000 1.120 128 F HN 0.749 nan 8.300 nan 0.000 0.495 129 G N 0.899 109.885 108.800 0.311 0.000 2.651 129 G HA2 0.252 4.213 3.960 0.000 0.000 0.260 129 G HA3 0.252 4.213 3.960 0.000 0.000 0.260 129 G C 0.963 176.084 174.900 0.368 0.000 1.216 129 G CA -0.008 45.244 45.100 0.254 0.000 0.913 129 G HN 0.722 nan 8.290 nan 0.000 0.535 130 T N -1.174 113.477 114.554 0.162 0.000 2.833 130 T HA -0.200 4.151 4.350 0.000 0.000 0.269 130 T C 1.747 176.447 174.700 -0.001 0.000 1.054 130 T CA 1.648 63.818 62.100 0.118 0.000 1.135 130 T CB -0.209 68.639 68.868 -0.034 0.000 0.869 130 T HN 0.585 nan 8.240 nan 0.000 0.466 131 N N 1.941 120.479 118.700 -0.270 0.000 2.325 131 N HA 0.360 5.101 4.740 0.000 0.000 0.182 131 N C 0.819 176.322 175.510 -0.012 0.000 1.088 131 N CA 0.506 53.325 53.050 -0.384 0.000 0.879 131 N CB 0.334 38.515 38.487 -0.510 0.000 0.983 131 N HN 0.705 nan 8.380 nan 0.000 0.471 132 G N -0.384 108.501 108.800 0.141 0.000 2.317 132 G HA2 0.254 4.215 3.960 0.000 0.000 0.293 132 G HA3 0.254 4.215 3.960 0.000 0.000 0.293 132 G C -3.454 171.589 174.900 0.237 0.000 1.287 132 G CA -0.863 44.388 45.100 0.251 0.000 0.850 132 G HN 0.022 nan 8.290 nan 0.000 0.515 133 P HA 0.543 nan 4.420 nan 0.000 0.279 133 P C -0.726 176.452 177.300 -0.204 0.000 1.239 133 P CA -0.289 62.582 63.100 -0.381 0.000 0.789 133 P CB 1.956 33.422 31.700 -0.390 0.000 0.933 134 V N 2.861 122.633 119.914 -0.237 0.000 2.588 134 V HA 0.189 4.309 4.120 0.000 0.000 0.304 134 V C -0.210 175.808 176.094 -0.126 0.000 1.042 134 V CA -0.606 61.630 62.300 -0.107 0.000 0.877 134 V CB 1.771 33.584 31.823 -0.016 0.000 0.996 134 V HN 0.422 nan 8.190 nan 0.000 0.425 135 D N 3.044 123.389 120.400 -0.092 0.000 2.417 135 D HA 0.183 4.824 4.640 0.000 0.000 0.250 135 D C 1.069 177.334 176.300 -0.057 0.000 1.166 135 D CA 0.194 54.141 54.000 -0.088 0.000 0.881 135 D CB 1.418 42.167 40.800 -0.086 0.000 1.164 135 D HN 0.378 nan 8.370 nan 0.000 0.467 136 L N 2.816 124.004 121.223 -0.058 0.000 2.042 136 L HA -0.238 4.102 4.340 0.000 0.000 0.210 136 L C 2.201 179.022 176.870 -0.082 0.000 1.076 136 L CA 1.366 56.181 54.840 -0.041 0.000 0.749 136 L CB -0.148 41.896 42.059 -0.026 0.000 0.893 136 L HN 0.305 nan 8.230 nan 0.000 0.432 137 K N 0.434 120.766 120.400 -0.113 0.000 2.103 137 K HA -0.256 4.064 4.320 0.000 0.000 0.207 137 K C 2.073 178.586 176.600 -0.144 0.000 1.048 137 K CA 1.588 57.786 56.287 -0.148 0.000 0.930 137 K CB -0.138 32.272 32.500 -0.150 0.000 0.716 137 K HN 0.104 nan 8.250 nan 0.000 0.444 138 K N 0.268 120.598 120.400 -0.117 0.000 2.097 138 K HA -0.136 4.184 4.320 0.000 0.000 0.206 138 K C 2.046 178.580 176.600 -0.109 0.000 1.049 138 K CA 1.595 57.788 56.287 -0.157 0.000 0.933 138 K CB -0.250 32.199 32.500 -0.085 0.000 0.717 138 K HN 0.322 nan 8.250 nan 0.000 0.442 139 I N -0.357 120.273 120.570 0.101 0.000 2.286 139 I HA -0.150 4.020 4.170 0.000 0.000 0.245 139 I C 2.046 178.424 176.117 0.435 0.000 1.104 139 I CA 1.900 63.437 61.300 0.394 0.000 1.397 139 I CB -0.743 37.478 38.000 0.369 0.000 1.072 139 I HN 0.137 nan 8.210 nan 0.000 0.417 140 T N -1.691 112.905 114.554 0.071 0.000 2.995 140 T HA 0.005 4.356 4.350 0.000 0.000 0.269 140 T C 1.691 176.491 174.700 0.167 0.000 1.091 140 T CA 1.027 63.112 62.100 -0.025 0.000 1.128 140 T CB -0.795 67.767 68.868 -0.509 0.000 0.891 140 T HN 0.340 nan 8.240 nan 0.000 0.492 141 N N 1.033 119.715 118.700 -0.030 0.000 2.289 141 N HA 0.042 4.782 4.740 0.000 0.000 0.184 141 N C 1.115 176.583 175.510 -0.070 0.000 1.016 141 N CA 0.628 53.610 53.050 -0.113 0.000 0.872 141 N CB -0.664 37.664 38.487 -0.265 0.000 0.973 141 N HN 0.437 nan 8.380 nan 0.000 0.433 142 F N -0.466 119.505 119.950 0.035 0.000 2.307 142 F HA -0.074 4.453 4.527 0.000 0.000 0.301 142 F C 1.242 176.799 175.800 -0.404 0.000 1.076 142 F CA 0.825 58.679 58.000 -0.243 0.000 1.383 142 F CB -0.426 38.304 39.000 -0.449 0.000 1.055 142 F HN 0.019 nan 8.300 nan 0.000 0.526 143 F N -1.209 118.910 119.950 0.281 0.000 2.678 143 F HA 0.236 4.763 4.527 0.001 0.000 0.305 143 F C 1.030 177.019 175.800 0.315 0.000 1.090 143 F CA -0.636 57.487 58.000 0.204 0.000 1.272 143 F CB -0.290 38.818 39.000 0.179 0.000 1.060 143 F HN -0.430 nan 8.300 nan 0.000 0.576 144 R N 0.874 121.670 120.500 0.493 0.000 2.566 144 R HA -0.038 4.302 4.340 0.000 0.000 0.273 144 R C 1.682 178.133 176.300 0.253 0.000 0.981 144 R CA 0.564 56.916 56.100 0.420 0.000 1.091 144 R CB 0.118 30.521 30.300 0.172 0.000 0.924 144 R HN 0.387 nan 8.270 nan 0.000 0.411 145 G N 2.204 111.151 108.800 0.245 0.000 2.568 145 G HA2 -0.293 3.667 3.960 0.000 0.000 0.220 145 G HA3 -0.293 3.667 3.960 0.000 0.000 0.220 145 G C 0.710 175.662 174.900 0.086 0.000 1.104 145 G CA 1.251 46.429 45.100 0.131 0.000 0.738 145 G HN 0.799 nan 8.290 nan 0.000 0.574 146 D N -1.241 119.209 120.400 0.083 0.000 2.407 146 D HA 0.076 4.717 4.640 0.000 0.000 0.208 146 D C 1.995 178.317 176.300 0.036 0.000 1.083 146 D CA -0.152 53.879 54.000 0.052 0.000 0.844 146 D CB -0.161 40.666 40.800 0.045 0.000 0.967 146 D HN 0.318 nan 8.370 nan 0.000 0.506 147 R N -0.816 119.707 120.500 0.038 0.000 2.404 147 R HA 0.284 4.624 4.340 0.000 0.000 0.237 147 R C -0.166 176.130 176.300 -0.006 0.000 0.907 147 R CA 0.028 56.138 56.100 0.016 0.000 1.063 147 R CB 0.969 31.275 30.300 0.011 0.000 1.134 147 R HN 0.094 nan 8.270 nan 0.000 0.529 148 C N 1.677 120.978 119.300 0.001 0.000 3.287 148 C HA 0.365 4.825 4.460 0.000 0.000 0.260 148 C C 1.190 176.177 174.990 -0.005 0.000 1.133 148 C CA -0.777 58.225 59.018 -0.027 0.000 1.402 148 C CB 0.139 27.826 27.740 -0.088 0.000 1.832 148 C HN 0.359 nan 8.230 nan 0.000 0.509 149 R N 1.538 122.045 120.500 0.012 0.000 2.120 149 R HA -0.071 4.269 4.340 0.000 0.000 0.234 149 R C 2.142 178.453 176.300 0.018 0.000 1.123 149 R CA 1.713 57.825 56.100 0.020 0.000 0.975 149 R CB -0.488 29.826 30.300 0.024 0.000 0.866 149 R HN 0.834 nan 8.270 nan 0.000 0.446 150 S N -0.127 115.589 115.700 0.027 0.000 2.607 150 S HA 0.085 4.555 4.470 0.000 0.000 0.224 150 S C 1.738 176.331 174.600 -0.012 0.000 0.969 150 S CA 0.283 58.503 58.200 0.034 0.000 0.927 150 S CB -0.071 63.179 63.200 0.085 0.000 0.772 150 S HN 0.205 nan 8.310 nan 0.000 0.533 151 L N 1.113 122.297 121.223 -0.066 0.000 2.693 151 L HA 0.206 4.546 4.340 0.000 0.000 0.235 151 L C 0.184 176.994 176.870 -0.099 0.000 1.127 151 L CA -0.135 54.622 54.840 -0.138 0.000 0.914 151 L CB -0.152 41.758 42.059 -0.248 0.000 1.193 151 L HN 0.162 nan 8.230 nan 0.000 0.502 152 T N 1.020 115.552 114.554 -0.037 0.000 2.831 152 T HA 0.210 4.561 4.350 0.000 0.000 0.291 152 T C 1.195 175.909 174.700 0.022 0.000 0.981 152 T CA 1.151 63.252 62.100 0.003 0.000 1.174 152 T CB 0.599 69.487 68.868 0.033 0.000 0.929 152 T HN 0.597 nan 8.240 nan 0.000 0.532 153 G N 3.058 111.884 108.800 0.043 0.000 2.157 153 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 153 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 153 G C -0.041 174.932 174.900 0.121 0.000 0.979 153 G CA 0.010 45.180 45.100 0.116 0.000 0.650 153 G HN 0.668 nan 8.290 nan 0.000 0.529 154 K N 0.954 121.318 120.400 -0.060 0.000 2.318 154 K HA 0.565 4.885 4.320 0.000 0.000 0.249 154 K C -2.727 173.613 176.600 -0.434 0.000 0.942 154 K CA -2.242 53.904 56.287 -0.236 0.000 0.808 154 K CB 2.823 35.194 32.500 -0.216 0.000 1.189 154 K HN -0.024 nan 8.250 nan 0.000 0.428 155 P HA 0.134 nan 4.420 nan 0.000 0.276 155 P C -1.229 175.847 177.300 -0.373 0.000 1.243 155 P CA -0.394 62.328 63.100 -0.630 0.000 0.768 155 P CB 0.688 31.915 31.700 -0.789 0.000 0.856 156 K N 3.427 123.600 120.400 -0.378 0.000 2.316 156 K HA 0.459 4.780 4.320 0.000 0.000 0.267 156 K C -0.467 176.006 176.600 -0.212 0.000 1.025 156 K CA -0.206 55.891 56.287 -0.317 0.000 0.896 156 K CB 0.651 32.799 32.500 -0.586 0.000 1.124 156 K HN 0.410 nan 8.250 nan 0.000 0.451 157 L N 4.469 125.495 121.223 -0.328 0.000 2.298 157 L HA 0.533 4.873 4.340 0.000 0.000 0.284 157 L C -0.851 175.732 176.870 -0.478 0.000 1.013 157 L CA -0.761 53.934 54.840 -0.241 0.000 0.824 157 L CB 0.653 42.620 42.059 -0.153 0.000 1.221 157 L HN 0.424 nan 8.230 nan 0.000 0.418 158 F N 4.053 123.905 119.950 -0.164 0.000 2.402 158 F HA 0.474 5.001 4.527 0.000 0.000 0.355 158 F C 0.191 175.940 175.800 -0.086 0.000 1.123 158 F CA -0.600 57.319 58.000 -0.135 0.000 1.021 158 F CB 1.614 40.572 39.000 -0.069 0.000 1.160 158 F HN 0.226 nan 8.300 nan 0.000 0.451 159 I N 5.857 126.450 120.570 0.038 0.000 2.312 159 I HA 0.317 4.488 4.170 0.000 0.000 0.290 159 I C -0.466 175.725 176.117 0.123 0.000 1.008 159 I CA -0.519 60.855 61.300 0.123 0.000 1.226 159 I CB 1.104 39.165 38.000 0.101 0.000 1.371 159 I HN 0.406 nan 8.210 nan 0.000 0.468 160 I N 6.050 126.674 120.570 0.090 0.000 2.390 160 I HA 0.169 4.339 4.170 0.000 0.000 0.283 160 I C 0.164 176.336 176.117 0.091 0.000 1.016 160 I CA -0.445 60.885 61.300 0.051 0.000 1.151 160 I CB 1.278 39.229 38.000 -0.081 0.000 1.293 160 I HN 0.440 nan 8.210 nan 0.000 0.458 161 Q N 6.383 126.265 119.800 0.136 0.000 2.509 161 Q HA 0.823 5.164 4.340 0.000 0.000 0.230 161 Q C -0.995 175.034 176.000 0.050 0.000 1.089 161 Q CA -0.234 55.644 55.803 0.124 0.000 0.901 161 Q CB 0.871 29.721 28.738 0.186 0.000 1.208 161 Q HN 0.771 nan 8.270 nan 0.000 0.529 165 G N -0.050 108.742 108.800 -0.013 0.000 2.325 165 G HA2 -0.102 3.858 3.960 0.000 0.000 0.285 165 G HA3 -0.102 3.858 3.960 0.000 0.000 0.285 165 G C 0.125 175.023 174.900 -0.003 0.000 1.303 165 G CA -0.063 45.019 45.100 -0.031 0.000 0.970 165 G HN 0.023 nan 8.290 nan 0.000 0.490 166 T N -2.169 112.357 114.554 -0.046 0.000 3.040 166 T HA 0.457 4.808 4.350 0.000 0.000 0.266 166 T C 0.491 175.141 174.700 -0.083 0.000 1.005 166 T CA 0.757 62.845 62.100 -0.021 0.000 0.906 166 T CB 0.782 69.629 68.868 -0.035 0.000 1.082 166 T HN 0.502 nan 8.240 nan 0.000 0.531 167 E N 1.330 121.405 120.200 -0.209 0.000 2.415 167 E HA 0.483 4.833 4.350 0.000 0.000 0.262 167 E C -0.804 175.754 176.600 -0.070 0.000 1.038 167 E CA -0.003 56.194 56.400 -0.337 0.000 0.921 167 E CB 0.392 29.567 29.700 -0.875 0.000 0.950 167 E HN 0.473 nan 8.360 nan 0.000 0.438 168 L N 2.701 123.972 121.223 0.079 0.000 2.365 168 L HA 0.366 4.706 4.340 0.000 0.000 0.273 168 L C -0.380 176.736 176.870 0.411 0.000 1.000 168 L CA -0.917 54.111 54.840 0.312 0.000 0.819 168 L CB 1.862 44.017 42.059 0.159 0.000 1.284 168 L HN 0.413 nan 8.230 nan 0.000 0.418 169 D N 1.273 121.944 120.400 0.453 0.000 2.347 169 D HA 0.136 4.776 4.640 0.000 0.000 0.235 169 D C 0.517 176.933 176.300 0.193 0.000 1.149 169 D CA -0.295 53.878 54.000 0.287 0.000 0.850 169 D CB 1.619 42.467 40.800 0.080 0.000 1.061 169 D HN 0.577 nan 8.370 nan 0.000 0.487 170 C N 3.274 122.659 119.300 0.141 0.000 2.456 170 C HA 0.249 4.709 4.460 0.000 0.000 0.279 170 C C 1.442 176.468 174.990 0.059 0.000 1.427 170 C CA 0.720 59.789 59.018 0.085 0.000 1.778 170 C CB -1.474 26.302 27.740 0.060 0.000 1.842 170 C HN 0.894 nan 8.230 nan 0.000 0.531 171 G N 0.354 109.191 108.800 0.060 0.000 2.888 171 G HA2 -0.083 3.877 3.960 0.000 0.000 0.441 171 G HA3 -0.083 3.877 3.960 0.000 0.000 0.441 171 G C -1.040 173.875 174.900 0.026 0.000 1.461 171 G CA 0.004 45.126 45.100 0.037 0.000 0.897 171 G HN 0.537 nan 8.290 nan 0.000 0.547 172 I N -0.759 119.820 120.570 0.017 0.000 2.827 172 I HA 0.677 4.847 4.170 0.000 0.000 0.298 172 I C -0.294 175.827 176.117 0.007 0.000 1.235 172 I CA -0.995 60.312 61.300 0.013 0.000 1.021 172 I CB 2.124 40.133 38.000 0.014 0.000 1.259 172 I HN 0.932 nan 8.210 nan 0.000 0.427 173 E N 3.471 123.674 120.200 0.005 0.000 2.289 173 E HA 0.546 4.897 4.350 0.000 0.000 0.278 173 E C -0.557 176.044 176.600 0.001 0.000 1.032 173 E CA 0.407 56.808 56.400 0.002 0.000 0.854 173 E CB 0.786 30.488 29.700 0.003 0.000 1.046 173 E HN 0.756 nan 8.360 nan 0.000 0.409 174 T N 2.159 116.712 114.554 -0.002 0.000 3.421 174 T HA 0.039 4.389 4.350 0.000 0.000 0.277 174 T C -0.702 173.994 174.700 -0.006 0.000 0.867 174 T CA 0.092 62.190 62.100 -0.003 0.000 0.957 174 T CB -0.472 68.395 68.868 -0.002 0.000 1.225 174 T HN 0.899 nan 8.240 nan 0.000 0.544 186 K N 1.088 121.611 120.400 0.205 0.000 2.385 186 K HA 0.642 4.962 4.320 0.000 0.000 0.248 186 K C -0.670 175.989 176.600 0.098 0.000 0.955 186 K CA -0.617 55.742 56.287 0.119 0.000 0.816 186 K CB 2.178 34.733 32.500 0.091 0.000 1.250 186 K HN 0.465 nan 8.250 nan 0.000 0.434 187 I N -0.933 119.688 120.570 0.085 0.000 2.892 187 I HA 0.634 4.804 4.170 0.000 0.000 0.306 187 I C -2.449 173.717 176.117 0.081 0.000 1.078 187 I CA -2.701 58.646 61.300 0.078 0.000 1.032 187 I CB 1.556 39.609 38.000 0.089 0.000 1.229 187 I HN 0.406 nan 8.210 nan 0.000 0.435 188 P HA 0.124 nan 4.420 nan 0.000 0.271 188 P C 0.900 178.271 177.300 0.120 0.000 1.218 188 P CA -0.585 62.567 63.100 0.088 0.000 0.780 188 P CB 1.100 32.851 31.700 0.085 0.000 0.901 189 V N -1.741 118.241 119.914 0.114 0.000 2.970 189 V HA -0.085 4.036 4.120 0.000 0.000 0.260 189 V C 1.164 177.399 176.094 0.235 0.000 1.100 189 V CA 1.549 63.940 62.300 0.151 0.000 1.122 189 V CB -0.766 31.119 31.823 0.103 0.000 0.721 189 V HN 0.422 nan 8.190 nan 0.000 0.483 190 D N 0.863 121.371 120.400 0.180 0.000 2.339 190 D HA 0.308 4.948 4.640 0.000 0.000 0.217 190 D C 1.066 177.586 176.300 0.365 0.000 1.050 190 D CA 0.749 54.856 54.000 0.178 0.000 0.856 190 D CB 0.670 41.500 40.800 0.050 0.000 0.922 190 D HN 0.644 nan 8.370 nan 0.000 0.518 191 A N 0.652 123.664 122.820 0.320 0.000 2.332 191 A HA 0.190 4.511 4.320 0.000 0.000 0.258 191 A C 0.586 178.341 177.584 0.285 0.000 1.087 191 A CA -0.053 52.155 52.037 0.285 0.000 0.802 191 A CB 0.442 19.552 19.000 0.183 0.000 1.042 191 A HN 0.242 nan 8.150 nan 0.000 0.489 192 D N -1.735 118.793 120.400 0.212 0.000 3.068 192 D HA -0.152 4.488 4.640 0.000 0.000 0.218 192 D C -0.743 175.485 176.300 -0.119 0.000 1.145 192 D CA 1.346 55.394 54.000 0.079 0.000 0.896 192 D CB -1.767 39.033 40.800 0.000 0.000 1.105 192 D HN 0.404 nan 8.370 nan 0.000 0.423 193 F N 0.270 120.238 119.950 0.030 0.000 2.422 193 F HA 0.599 5.126 4.527 0.000 0.000 0.333 193 F C 0.623 176.337 175.800 -0.143 0.000 1.095 193 F CA -0.850 57.084 58.000 -0.108 0.000 1.038 193 F CB 1.560 40.444 39.000 -0.193 0.000 1.156 193 F HN -0.129 nan 8.300 nan 0.000 0.483 194 L N 3.979 125.170 121.223 -0.054 0.000 2.385 194 L HA 0.546 4.887 4.340 0.000 0.000 0.273 194 L C -1.823 174.967 176.870 -0.133 0.000 0.990 194 L CA -0.554 54.288 54.840 0.003 0.000 0.821 194 L CB 1.179 43.315 42.059 0.129 0.000 1.279 194 L HN 0.485 nan 8.230 nan 0.000 0.412 195 Y N 4.230 124.627 120.300 0.163 0.000 2.402 195 Y HA 0.644 5.194 4.550 0.000 0.000 0.332 195 Y C 0.346 176.205 175.900 -0.067 0.000 0.960 195 Y CA -0.827 57.267 58.100 -0.010 0.000 1.228 195 Y CB 1.633 40.020 38.460 -0.121 0.000 1.120 195 Y HN 0.614 nan 8.280 nan 0.000 0.491 196 A N 4.425 127.279 122.820 0.058 0.000 2.366 196 A HA 0.539 4.860 4.320 0.000 0.000 0.322 196 A C -1.249 176.307 177.584 -0.047 0.000 1.397 196 A CA -0.458 51.651 52.037 0.120 0.000 0.984 196 A CB -0.537 18.639 19.000 0.294 0.000 1.149 196 A HN 0.707 nan 8.150 nan 0.000 0.540 197 Y N 1.334 121.589 120.300 -0.076 0.000 2.320 197 Y HA 0.250 4.800 4.550 0.000 0.000 0.324 197 Y C 1.873 177.306 175.900 -0.779 0.000 1.190 197 Y CA 0.510 58.450 58.100 -0.267 0.000 1.215 197 Y CB 1.661 40.033 38.460 -0.146 0.000 1.221 197 Y HN 0.788 nan 8.280 nan 0.000 0.486 198 S N -0.330 114.909 115.700 -0.769 0.000 2.406 198 S HA -0.027 4.443 4.470 0.000 0.000 0.228 198 S C 0.605 174.958 174.600 -0.410 0.000 1.020 198 S CA 1.004 58.556 58.200 -1.080 0.000 0.965 198 S CB -0.516 62.399 63.200 -0.476 0.000 0.798 198 S HN 0.754 nan 8.310 nan 0.000 0.488 199 T N -1.309 113.128 114.554 -0.194 0.000 2.887 199 T HA 0.813 5.163 4.350 0.000 0.000 0.292 199 T C -0.244 174.407 174.700 -0.081 0.000 1.087 199 T CA -0.555 61.489 62.100 -0.093 0.000 1.009 199 T CB 1.364 70.219 68.868 -0.021 0.000 1.203 199 T HN 0.452 nan 8.240 nan 0.000 0.518 200 A N 1.725 124.497 122.820 -0.079 0.000 2.507 200 A HA 0.535 4.856 4.320 0.000 0.000 0.235 200 A C -2.352 175.266 177.584 0.058 0.000 1.070 200 A CA -1.041 50.967 52.037 -0.048 0.000 0.768 200 A CB -1.110 17.812 19.000 -0.130 0.000 1.011 200 A HN 0.689 nan 8.150 nan 0.000 0.502 201 P HA 0.198 nan 4.420 nan 0.000 0.262 201 P C 1.006 178.340 177.300 0.057 0.000 1.182 201 P CA 1.926 64.994 63.100 -0.052 0.000 0.761 201 P CB 0.438 32.083 31.700 -0.092 0.000 0.795 202 G N 1.256 110.035 108.800 -0.036 0.000 2.199 202 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 202 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 202 G C -0.308 174.451 174.900 -0.235 0.000 0.982 202 G CA -0.320 44.696 45.100 -0.140 0.000 0.632 202 G HN 0.449 nan 8.290 nan 0.000 0.529 203 Y N -0.631 119.647 120.300 -0.036 0.000 2.457 203 Y HA 0.639 5.189 4.550 0.001 0.000 0.333 203 Y C 0.607 176.503 175.900 -0.006 0.000 1.119 203 Y CA -1.313 56.789 58.100 0.004 0.000 1.143 203 Y CB 0.801 39.275 38.460 0.022 0.000 1.230 203 Y HN 0.211 nan 8.280 nan 0.000 0.469 204 Y N 1.179 121.504 120.300 0.041 0.000 2.550 204 Y HA 0.214 4.764 4.550 -0.000 0.000 0.343 204 Y C 0.215 176.013 175.900 -0.169 0.000 1.245 204 Y CA 0.235 58.252 58.100 -0.137 0.000 1.462 204 Y CB 0.719 39.008 38.460 -0.285 0.000 1.340 204 Y HN 0.480 nan 8.280 nan 0.000 0.604 205 S N 5.451 120.532 115.700 -1.032 0.000 2.498 205 S HA 0.356 4.826 4.470 0.000 0.000 0.317 205 S C -1.558 172.453 174.600 -0.982 0.000 1.090 205 S CA -0.640 57.133 58.200 -0.711 0.000 1.089 205 S CB 0.052 63.012 63.200 -0.399 0.000 0.997 205 S HN 0.632 nan 8.310 nan 0.000 0.470 206 W N 4.378 125.282 121.300 -0.660 0.000 2.311 206 W HA 0.509 5.170 4.660 0.001 0.000 0.310 206 W C 0.838 176.915 176.519 -0.737 0.000 1.274 206 W CA -0.634 56.222 57.345 -0.814 0.000 1.215 206 W CB 0.682 29.108 29.460 -1.723 0.000 1.227 206 W HN 0.434 nan 8.180 nan 0.000 0.523 207 R N 2.638 123.057 120.500 -0.134 0.000 2.637 207 R HA 0.299 4.639 4.340 0.000 0.000 0.291 207 R C -0.422 175.979 176.300 0.168 0.000 0.963 207 R CA -0.987 55.111 56.100 -0.003 0.000 0.901 207 R CB 1.504 31.806 30.300 0.003 0.000 1.160 207 R HN 0.370 nan 8.270 nan 0.000 0.457 208 N N 0.422 119.268 118.700 0.243 0.000 2.372 208 N HA 0.103 4.844 4.740 0.000 0.000 0.285 208 N C -0.176 175.456 175.510 0.202 0.000 1.008 208 N CA -0.218 53.010 53.050 0.295 0.000 0.880 208 N CB 1.922 40.667 38.487 0.429 0.000 1.239 208 N HN 0.430 nan 8.380 nan 0.000 0.484 209 S N 2.964 118.764 115.700 0.167 0.000 2.400 209 S HA -0.102 4.369 4.470 0.000 0.000 0.232 209 S C 1.550 176.215 174.600 0.109 0.000 1.025 209 S CA 1.023 59.297 58.200 0.123 0.000 0.993 209 S CB 0.138 63.403 63.200 0.110 0.000 0.808 209 S HN 0.622 nan 8.310 nan 0.000 0.478 210 K N 0.601 121.071 120.400 0.117 0.000 2.021 210 K HA -0.032 4.289 4.320 0.000 0.000 0.205 210 K C 0.971 177.634 176.600 0.103 0.000 1.047 210 K CA 1.267 57.611 56.287 0.096 0.000 0.943 210 K CB -0.033 32.518 32.500 0.085 0.000 0.725 210 K HN 0.183 nan 8.250 nan 0.000 0.439 211 D N -0.466 120.018 120.400 0.140 0.000 2.354 211 D HA 0.106 4.747 4.640 0.000 0.000 0.209 211 D C 0.865 177.260 176.300 0.158 0.000 1.015 211 D CA 0.766 54.856 54.000 0.150 0.000 0.867 211 D CB 0.785 41.701 40.800 0.192 0.000 0.933 211 D HN 0.452 nan 8.370 nan 0.000 0.520 212 G N 0.906 109.802 108.800 0.160 0.000 2.627 212 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 212 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 212 G C -0.043 174.971 174.900 0.191 0.000 1.331 212 G CA -0.238 44.948 45.100 0.143 0.000 0.891 212 G HN 0.353 nan 8.290 nan 0.000 0.539 213 S N -0.399 115.389 115.700 0.147 0.000 2.576 213 S HA 0.341 4.812 4.470 0.000 0.000 0.276 213 S C 1.172 175.916 174.600 0.239 0.000 1.339 213 S CA 0.688 58.977 58.200 0.148 0.000 1.039 213 S CB 0.792 64.051 63.200 0.098 0.000 0.902 213 S HN 0.864 nan 8.310 nan 0.000 0.516 214 W N 1.310 122.583 121.300 -0.045 0.000 2.325 214 W HA -0.082 4.579 4.660 0.001 0.000 0.299 214 W C 1.985 178.316 176.519 -0.313 0.000 1.215 214 W CA 0.211 57.284 57.345 -0.452 0.000 1.244 214 W CB -1.474 27.592 29.460 -0.657 0.000 1.140 214 W HN 0.894 nan 8.180 nan 0.000 0.523 215 F N 0.527 120.494 119.950 0.028 0.000 2.128 215 F HA -0.112 4.415 4.527 -0.000 0.000 0.295 215 F C 2.068 177.895 175.800 0.045 0.000 1.100 215 F CA 1.322 59.335 58.000 0.022 0.000 1.260 215 F CB -0.706 38.319 39.000 0.042 0.000 1.009 215 F HN -0.346 nan 8.300 nan 0.000 0.476 216 I N 0.801 121.328 120.570 -0.073 0.000 2.202 216 I HA -0.284 3.886 4.170 0.000 0.000 0.242 216 I C 2.449 178.512 176.117 -0.090 0.000 1.091 216 I CA 1.512 62.717 61.300 -0.159 0.000 1.368 216 I CB -1.637 36.359 38.000 -0.006 0.000 1.058 216 I HN 0.354 nan 8.210 nan 0.000 0.410 217 Q N 1.044 120.852 119.800 0.014 0.000 2.062 217 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 217 Q C 2.314 178.339 176.000 0.041 0.000 0.996 217 Q CA 3.051 58.894 55.803 0.066 0.000 0.859 217 Q CB 0.033 28.877 28.738 0.177 0.000 0.920 217 Q HN 0.410 nan 8.270 nan 0.000 0.415 218 S N 0.547 116.259 115.700 0.020 0.000 2.402 218 S HA -0.126 4.344 4.470 0.000 0.000 0.229 218 S C 1.735 176.311 174.600 -0.040 0.000 1.021 218 S CA 1.036 59.258 58.200 0.036 0.000 0.974 218 S CB -0.305 62.927 63.200 0.053 0.000 0.800 218 S HN 0.430 nan 8.310 nan 0.000 0.484 219 L N 1.388 122.497 121.223 -0.190 0.000 2.056 219 L HA -0.028 4.312 4.340 0.000 0.000 0.207 219 L C 2.205 179.018 176.870 -0.095 0.000 1.078 219 L CA 1.626 56.343 54.840 -0.205 0.000 0.749 219 L CB -0.969 40.823 42.059 -0.446 0.000 0.901 219 L HN 0.292 nan 8.230 nan 0.000 0.433 220 C N -0.223 119.024 119.300 -0.089 0.000 2.432 220 C HA -0.059 4.401 4.460 0.000 0.000 0.277 220 C C 3.022 177.978 174.990 -0.056 0.000 1.249 220 C CA 0.622 59.593 59.018 -0.077 0.000 1.725 220 C CB -1.583 26.128 27.740 -0.048 0.000 2.028 220 C HN 0.731 nan 8.230 nan 0.000 0.477 221 A N -0.293 122.516 122.820 -0.018 0.000 1.908 221 A HA -0.241 4.079 4.320 0.000 0.000 0.218 221 A C 2.046 179.631 177.584 0.001 0.000 1.181 221 A CA 2.218 54.251 52.037 -0.005 0.000 0.627 221 A CB -0.534 18.484 19.000 0.030 0.000 0.818 221 A HN 0.524 nan 8.150 nan 0.000 0.445 222 M N -0.844 118.789 119.600 0.055 0.000 2.288 222 M HA 0.150 4.631 4.480 0.000 0.000 0.266 222 M C 1.863 178.256 176.300 0.155 0.000 1.072 222 M CA 0.893 56.292 55.300 0.165 0.000 1.132 222 M CB -0.308 32.427 32.600 0.225 0.000 1.386 222 M HN 0.384 nan 8.290 nan 0.000 0.432 223 L N -0.719 120.533 121.223 0.049 0.000 2.056 223 L HA -0.240 4.100 4.340 0.000 0.000 0.207 223 L C 2.242 179.075 176.870 -0.062 0.000 1.078 223 L CA 1.286 56.114 54.840 -0.020 0.000 0.749 223 L CB -0.593 41.337 42.059 -0.214 0.000 0.901 223 L HN 0.233 nan 8.230 nan 0.000 0.433 224 K N -0.306 120.040 120.400 -0.090 0.000 2.032 224 K HA -0.273 4.048 4.320 0.000 0.000 0.209 224 K C 2.135 178.659 176.600 -0.126 0.000 1.048 224 K CA 1.669 57.899 56.287 -0.094 0.000 0.927 224 K CB -0.169 32.279 32.500 -0.087 0.000 0.712 224 K HN 0.292 nan 8.250 nan 0.000 0.441 225 Q N -0.646 119.032 119.800 -0.203 0.000 2.172 225 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 225 Q C 0.624 176.280 176.000 -0.574 0.000 0.964 225 Q CA 1.436 56.959 55.803 -0.467 0.000 0.855 225 Q CB 0.296 28.613 28.738 -0.702 0.000 0.918 225 Q HN 0.376 nan 8.270 nan 0.000 0.444 226 Y N -2.593 117.709 120.300 0.003 0.000 2.563 226 Y HA 0.422 4.973 4.550 0.001 0.000 0.250 226 Y C 1.482 177.399 175.900 0.029 0.000 1.126 226 Y CA -0.011 58.099 58.100 0.017 0.000 1.231 226 Y CB 0.107 38.603 38.460 0.060 0.000 1.288 226 Y HN 0.116 nan 8.280 nan 0.000 0.537 227 A N 0.804 123.715 122.820 0.151 0.000 2.084 227 A HA -0.221 4.100 4.320 0.000 0.000 0.221 227 A C 1.863 179.448 177.584 0.001 0.000 1.161 227 A CA 2.211 54.377 52.037 0.215 0.000 0.653 227 A CB -0.531 18.577 19.000 0.180 0.000 0.802 227 A HN 0.550 nan 8.150 nan 0.000 0.457 228 D N -1.187 118.945 120.400 -0.446 0.000 2.348 228 D HA -0.026 4.614 4.640 0.000 0.000 0.211 228 D C 1.397 177.460 176.300 -0.394 0.000 0.998 228 D CA 0.907 54.202 54.000 -1.175 0.000 0.873 228 D CB -0.020 40.099 40.800 -1.135 0.000 0.925 228 D HN 0.542 nan 8.370 nan 0.000 0.524 229 K N -0.212 120.150 120.400 -0.063 0.000 2.418 229 K HA 0.282 4.602 4.320 0.000 0.000 0.208 229 K C 0.848 177.569 176.600 0.201 0.000 1.261 229 K CA -0.201 56.130 56.287 0.074 0.000 0.874 229 K CB 0.727 33.301 32.500 0.123 0.000 1.451 229 K HN -0.041 nan 8.250 nan 0.000 0.466 230 L N 2.625 123.988 121.223 0.234 0.000 2.417 230 L HA 0.161 4.501 4.340 0.000 0.000 0.268 230 L C 0.698 177.689 176.870 0.200 0.000 1.158 230 L CA -0.477 54.502 54.840 0.231 0.000 0.819 230 L CB 0.472 42.615 42.059 0.141 0.000 1.112 230 L HN 0.269 nan 8.230 nan 0.000 0.458 231 E N 1.039 121.252 120.200 0.022 0.000 2.415 231 E HA -0.119 4.232 4.350 0.000 0.000 0.262 231 E C 0.515 177.027 176.600 -0.146 0.000 1.038 231 E CA 0.021 56.127 56.400 -0.489 0.000 0.921 231 E CB 0.665 29.954 29.700 -0.685 0.000 0.950 231 E HN 0.428 nan 8.360 nan 0.000 0.438 232 F N 4.209 123.967 119.950 -0.320 0.000 2.120 232 F HA -0.263 4.265 4.527 0.001 0.000 0.300 232 F C 1.966 177.751 175.800 -0.025 0.000 1.095 232 F CA 1.455 59.402 58.000 -0.089 0.000 1.249 232 F CB -0.128 38.800 39.000 -0.119 0.000 0.995 232 F HN 0.475 nan 8.300 nan 0.000 0.480 233 M N -0.698 118.805 119.600 -0.162 0.000 2.202 233 M HA -0.236 4.244 4.480 0.000 0.000 0.262 233 M C 2.232 178.509 176.300 -0.038 0.000 1.063 233 M CA 1.683 56.875 55.300 -0.180 0.000 1.097 233 M CB -1.871 30.646 32.600 -0.138 0.000 1.382 233 M HN 0.363 nan 8.290 nan 0.000 0.413 234 H N -0.692 118.331 119.070 -0.079 0.000 2.395 234 H HA 0.043 4.600 4.556 0.001 0.000 0.299 234 H C 2.228 177.507 175.328 -0.081 0.000 1.070 234 H CA 0.714 56.717 56.048 -0.074 0.000 1.356 234 H CB 0.233 29.957 29.762 -0.064 0.000 1.401 234 H HN 0.276 nan 8.280 nan 0.000 0.524 235 I N 0.833 121.460 120.570 0.093 0.000 2.179 235 I HA -0.287 3.883 4.170 0.000 0.000 0.242 235 I C 2.028 178.159 176.117 0.024 0.000 1.088 235 I CA 1.221 62.583 61.300 0.103 0.000 1.357 235 I CB -0.179 38.005 38.000 0.307 0.000 1.051 235 I HN 0.236 nan 8.210 nan 0.000 0.409 236 L N -0.099 121.060 121.223 -0.108 0.000 2.141 236 L HA -0.162 4.178 4.340 0.000 0.000 0.209 236 L C 2.579 179.450 176.870 0.002 0.000 1.094 236 L CA 1.227 56.008 54.840 -0.097 0.000 0.763 236 L CB -0.916 40.990 42.059 -0.255 0.000 0.908 236 L HN 0.276 nan 8.230 nan 0.000 0.437 237 T N -0.665 113.889 114.554 0.000 0.000 2.746 237 T HA -0.130 4.220 4.350 0.000 0.000 0.267 237 T C 2.034 176.743 174.700 0.017 0.000 1.039 237 T CA 0.980 63.091 62.100 0.018 0.000 1.142 237 T CB -0.127 68.753 68.868 0.019 0.000 0.866 237 T HN 0.273 nan 8.240 nan 0.000 0.444 238 R N 0.778 121.278 120.500 -0.000 0.000 2.081 238 R HA -0.013 4.327 4.340 0.000 0.000 0.235 238 R C 2.533 178.874 176.300 0.068 0.000 1.131 238 R CA 0.832 56.938 56.100 0.010 0.000 0.960 238 R CB -1.266 29.017 30.300 -0.029 0.000 0.856 238 R HN 0.317 nan 8.270 nan 0.000 0.436 239 V N 2.425 122.388 119.914 0.081 0.000 2.282 239 V HA -0.287 3.833 4.120 0.000 0.000 0.249 239 V C 1.928 178.105 176.094 0.139 0.000 1.057 239 V CA 1.999 64.365 62.300 0.109 0.000 1.032 239 V CB -0.648 31.235 31.823 0.100 0.000 0.645 239 V HN 0.282 nan 8.190 nan 0.000 0.447 240 N N 0.015 118.788 118.700 0.122 0.000 2.069 240 N HA -0.191 4.549 4.740 0.000 0.000 0.191 240 N C 1.971 177.539 175.510 0.096 0.000 1.031 240 N CA 1.729 54.847 53.050 0.113 0.000 0.852 240 N CB -0.466 38.067 38.487 0.076 0.000 1.018 240 N HN 0.436 nan 8.380 nan 0.000 0.423 241 R N 1.090 121.633 120.500 0.072 0.000 2.081 241 R HA -0.069 4.271 4.340 0.000 0.000 0.235 241 R C 2.063 178.416 176.300 0.089 0.000 1.131 241 R CA 1.422 57.559 56.100 0.061 0.000 0.960 241 R CB -0.054 30.267 30.300 0.035 0.000 0.856 241 R HN 0.148 nan 8.270 nan 0.000 0.436 242 K N -0.158 120.311 120.400 0.115 0.000 2.009 242 K HA -0.136 4.184 4.320 0.000 0.000 0.210 242 K C 1.900 178.656 176.600 0.260 0.000 1.049 242 K CA 1.890 58.277 56.287 0.167 0.000 0.929 242 K CB -0.063 32.547 32.500 0.182 0.000 0.714 242 K HN 0.053 nan 8.250 nan 0.000 0.440 243 V N 1.082 121.121 119.914 0.208 0.000 2.332 243 V HA -0.266 3.854 4.120 0.000 0.000 0.248 243 V C 2.386 178.597 176.094 0.194 0.000 1.055 243 V CA 2.070 64.466 62.300 0.161 0.000 1.038 243 V CB -0.769 31.134 31.823 0.134 0.000 0.651 243 V HN 0.503 nan 8.190 nan 0.000 0.450 244 A N 0.530 123.435 122.820 0.141 0.000 1.930 244 A HA -0.191 4.130 4.320 0.000 0.000 0.217 244 A C 2.433 180.058 177.584 0.067 0.000 1.175 244 A CA 2.509 54.606 52.037 0.099 0.000 0.627 244 A CB -0.690 18.351 19.000 0.067 0.000 0.815 244 A HN 0.651 nan 8.150 nan 0.000 0.443 245 T N -3.440 111.151 114.554 0.061 0.000 3.033 245 T HA 0.135 4.485 4.350 0.000 0.000 0.248 245 T C 1.392 176.063 174.700 -0.049 0.000 1.040 245 T CA 0.937 63.041 62.100 0.006 0.000 1.133 245 T CB -0.100 68.769 68.868 0.001 0.000 0.895 245 T HN 0.491 nan 8.240 nan 0.000 0.465 246 E N -0.103 120.068 120.200 -0.049 0.000 2.479 246 E HA 0.295 4.646 4.350 0.000 0.000 0.193 246 E C -0.866 175.373 176.600 -0.602 0.000 1.049 246 E CA -0.051 56.181 56.400 -0.280 0.000 0.870 246 E CB 0.198 29.706 29.700 -0.321 0.000 0.944 246 E HN 0.485 nan 8.360 nan 0.000 0.492 247 F N 0.566 120.255 119.950 -0.435 0.000 2.540 247 F HA 0.417 4.944 4.527 -0.000 0.000 0.317 247 F C -0.070 175.281 175.800 -0.749 0.000 1.104 247 F CA -0.807 56.676 58.000 -0.863 0.000 0.913 247 F CB 2.073 40.186 39.000 -1.479 0.000 1.170 247 F HN -0.278 nan 8.300 nan 0.000 0.450 248 E N 1.228 121.110 120.200 -0.531 0.000 2.347 248 E HA 0.329 4.680 4.350 0.000 0.000 0.285 248 E C -1.275 175.281 176.600 -0.073 0.000 0.925 248 E CA -0.592 55.673 56.400 -0.226 0.000 0.779 248 E CB 1.797 31.399 29.700 -0.163 0.000 1.233 248 E HN 0.642 nan 8.360 nan 0.000 0.414 249 S N 2.743 118.412 115.700 -0.051 0.000 2.593 249 S HA 0.431 4.901 4.470 0.000 0.000 0.269 249 S C -0.362 174.224 174.600 -0.023 0.000 1.334 249 S CA -0.536 57.546 58.200 -0.196 0.000 1.015 249 S CB 0.625 63.126 63.200 -1.165 0.000 0.912 249 S HN 0.419 nan 8.310 nan 0.000 0.541 250 F N 1.121 121.053 119.950 -0.031 0.000 2.518 250 F HA 0.662 5.189 4.527 -0.001 0.000 0.323 250 F C -0.271 175.568 175.800 0.065 0.000 1.129 250 F CA -0.148 57.924 58.000 0.119 0.000 0.920 250 F CB 1.956 40.984 39.000 0.047 0.000 1.160 250 F HN 0.822 nan 8.300 nan 0.000 0.440 251 S N 4.768 120.216 115.700 -0.420 0.000 2.537 251 S HA 0.398 4.868 4.470 0.000 0.000 0.270 251 S C 0.049 174.295 174.600 -0.591 0.000 1.142 251 S CA -0.603 57.359 58.200 -0.397 0.000 0.870 251 S CB 0.677 63.915 63.200 0.063 0.000 1.112 251 S HN 0.616 nan 8.310 nan 0.000 0.466 252 F N 1.040 120.874 119.950 -0.193 0.000 2.558 252 F HA 0.150 4.677 4.527 0.000 0.000 0.298 252 F C 1.330 177.080 175.800 -0.083 0.000 1.119 252 F CA 0.007 57.906 58.000 -0.169 0.000 1.451 252 F CB 0.261 39.225 39.000 -0.061 0.000 1.091 252 F HN 0.444 nan 8.300 nan 0.000 0.563 253 D N 0.757 121.235 120.400 0.131 0.000 2.347 253 D HA 0.254 4.895 4.640 0.000 0.000 0.235 253 D C 1.062 177.456 176.300 0.157 0.000 1.149 253 D CA 0.100 54.204 54.000 0.172 0.000 0.850 253 D CB 1.580 42.554 40.800 0.290 0.000 1.061 253 D HN 0.117 nan 8.370 nan 0.000 0.487 254 A N 3.259 126.133 122.820 0.091 0.000 2.032 254 A HA -0.194 4.126 4.320 0.000 0.000 0.221 254 A C 2.033 179.667 177.584 0.083 0.000 1.165 254 A CA 1.801 53.890 52.037 0.087 0.000 0.645 254 A CB -0.476 18.553 19.000 0.048 0.000 0.807 254 A HN 0.641 nan 8.150 nan 0.000 0.453 255 T N -1.016 113.560 114.554 0.038 0.000 2.759 255 T HA -0.121 4.229 4.350 0.000 0.000 0.269 255 T C 0.977 175.501 174.700 -0.294 0.000 1.042 255 T CA 1.610 63.611 62.100 -0.164 0.000 1.140 255 T CB -0.368 68.338 68.868 -0.270 0.000 0.864 255 T HN 0.514 nan 8.240 nan 0.000 0.455 256 F N -0.545 119.473 119.950 0.113 0.000 2.653 256 F HA 0.336 4.864 4.527 0.001 0.000 0.304 256 F C 0.759 176.677 175.800 0.196 0.000 1.092 256 F CA -0.839 57.286 58.000 0.209 0.000 1.279 256 F CB 0.036 39.163 39.000 0.212 0.000 1.044 256 F HN 0.135 nan 8.300 nan 0.000 0.564 257 H N 0.283 119.423 119.070 0.116 0.000 2.481 257 H HA 0.580 5.136 4.556 0.001 0.000 0.339 257 H C 0.805 176.131 175.328 -0.003 0.000 1.131 257 H CA -0.421 55.620 56.048 -0.012 0.000 1.301 257 H CB 1.348 31.054 29.762 -0.094 0.000 1.476 257 H HN 0.130 nan 8.280 nan 0.000 0.529 258 A N 2.576 124.938 122.820 -0.765 0.000 2.826 258 A HA -0.196 4.125 4.320 0.000 0.000 0.274 258 A C 0.002 177.479 177.584 -0.178 0.000 1.443 258 A CA 0.884 52.614 52.037 -0.512 0.000 0.833 258 A CB -2.115 16.605 19.000 -0.468 0.000 1.023 258 A HN 0.514 nan 8.150 nan 0.000 0.600 259 K N 0.415 120.742 120.400 -0.122 0.000 2.185 259 K HA 0.566 4.886 4.320 0.000 0.000 0.271 259 K C 0.454 177.114 176.600 0.100 0.000 1.013 259 K CA -0.122 56.198 56.287 0.055 0.000 0.943 259 K CB 0.720 33.400 32.500 0.300 0.000 0.998 259 K HN 0.393 nan 8.250 nan 0.000 0.468 260 K N 1.385 121.913 120.400 0.213 0.000 2.258 260 K HA 0.400 4.720 4.320 0.000 0.000 0.236 260 K C -0.610 176.214 176.600 0.373 0.000 1.008 260 K CA -0.744 55.695 56.287 0.253 0.000 0.869 260 K CB 1.829 34.404 32.500 0.127 0.000 1.171 260 K HN 0.557 nan 8.250 nan 0.000 0.447 261 Q N 0.934 120.959 119.800 0.375 0.000 2.320 261 Q HA 0.498 4.838 4.340 0.000 0.000 0.272 261 Q C -1.831 174.277 176.000 0.179 0.000 1.023 261 Q CA -0.702 55.297 55.803 0.326 0.000 0.855 261 Q CB 1.995 31.065 28.738 0.553 0.000 1.367 261 Q HN 0.517 nan 8.270 nan 0.000 0.406 262 I N 4.748 125.349 120.570 0.052 0.000 2.466 262 I HA 0.564 4.734 4.170 0.000 0.000 0.289 262 I C -2.649 173.464 176.117 -0.006 0.000 1.026 262 I CA -2.290 59.025 61.300 0.026 0.000 1.078 262 I CB 1.990 39.975 38.000 -0.026 0.000 1.249 262 I HN 0.531 nan 8.210 nan 0.000 0.429 263 P HA 0.184 nan 4.420 nan 0.000 0.274 263 P C -1.381 175.898 177.300 -0.035 0.000 1.260 263 P CA -0.473 62.586 63.100 -0.069 0.000 0.793 263 P CB 0.496 32.200 31.700 0.007 0.000 1.048 264 C N 1.809 121.092 119.300 -0.029 0.000 2.442 264 C HA 0.532 4.993 4.460 0.000 0.000 0.335 264 C C -0.562 174.510 174.990 0.137 0.000 1.134 264 C CA -0.581 58.461 59.018 0.040 0.000 1.344 264 C CB -1.439 26.298 27.740 -0.004 0.000 1.956 264 C HN 0.380 nan 8.230 nan 0.000 0.438 265 I N 6.505 127.142 120.570 0.112 0.000 2.301 265 I HA 0.316 4.486 4.170 0.000 0.000 0.292 265 I C -0.154 176.063 176.117 0.165 0.000 1.046 265 I CA -0.025 61.353 61.300 0.129 0.000 1.282 265 I CB 1.105 39.141 38.000 0.060 0.000 1.409 265 I HN 0.333 nan 8.210 nan 0.000 0.484 266 V N 5.350 125.420 119.914 0.260 0.000 2.313 266 V HA 0.274 4.394 4.120 0.000 0.000 0.278 266 V C 0.145 176.431 176.094 0.319 0.000 1.017 266 V CA -0.330 62.145 62.300 0.292 0.000 0.823 266 V CB 1.150 33.204 31.823 0.385 0.000 1.010 266 V HN 0.758 nan 8.190 nan 0.000 0.443 267 S N 6.587 122.420 115.700 0.222 0.000 2.498 267 S HA 0.607 5.078 4.470 0.000 0.000 0.317 267 S C 0.305 175.026 174.600 0.201 0.000 1.090 267 S CA -0.786 57.534 58.200 0.200 0.000 1.089 267 S CB 0.849 64.127 63.200 0.130 0.000 0.997 267 S HN 0.630 nan 8.310 nan 0.000 0.470 268 M N 5.293 125.038 119.600 0.241 0.000 2.673 268 M HA 0.347 4.827 4.480 0.000 0.000 0.334 268 M C -0.529 175.897 176.300 0.210 0.000 1.211 268 M CA -0.124 55.309 55.300 0.221 0.000 0.962 268 M CB -1.095 31.665 32.600 0.265 0.000 1.343 268 M HN 0.395 nan 8.290 nan 0.000 0.511 269 L N 1.756 123.097 121.223 0.196 0.000 2.467 269 L HA 0.160 4.501 4.340 0.000 0.000 0.270 269 L C 1.513 178.484 176.870 0.169 0.000 1.205 269 L CA 0.210 55.192 54.840 0.236 0.000 0.828 269 L CB 0.719 42.932 42.059 0.257 0.000 1.101 269 L HN 0.443 nan 8.230 nan 0.000 0.479 270 T N -2.241 112.407 114.554 0.158 0.000 3.010 270 T HA 0.254 4.605 4.350 0.000 0.000 0.257 270 T C 0.416 175.031 174.700 -0.141 0.000 1.020 270 T CA -0.159 61.951 62.100 0.017 0.000 0.938 270 T CB 0.337 69.224 68.868 0.031 0.000 1.049 270 T HN 0.488 nan 8.240 nan 0.000 0.522 271 K N 0.691 120.904 120.400 -0.312 0.000 2.509 271 K HA 0.478 4.798 4.320 0.000 0.000 0.266 271 K C -1.173 175.269 176.600 -0.264 0.000 0.987 271 K CA -0.868 55.145 56.287 -0.457 0.000 0.868 271 K CB 2.160 34.103 32.500 -0.929 0.000 1.421 271 K HN 0.085 nan 8.250 nan 0.000 0.444 272 E N 1.131 121.231 120.200 -0.168 0.000 2.384 272 E HA 0.063 4.413 4.350 0.000 0.000 0.266 272 E C -1.007 175.545 176.600 -0.080 0.000 1.012 272 E CA -0.220 56.104 56.400 -0.126 0.000 0.901 272 E CB 0.510 30.195 29.700 -0.026 0.000 0.967 272 E HN 0.105 nan 8.360 nan 0.000 0.435 273 L N 4.996 126.094 121.223 -0.208 0.000 2.298 273 L HA 0.333 4.674 4.340 0.000 0.000 0.284 273 L C -1.794 174.756 176.870 -0.534 0.000 1.013 273 L CA -0.480 54.254 54.840 -0.177 0.000 0.824 273 L CB 0.324 42.321 42.059 -0.104 0.000 1.221 273 L HN 0.399 nan 8.230 nan 0.000 0.418 274 Y N 4.822 125.048 120.300 -0.123 0.000 2.364 274 Y HA 0.349 4.899 4.550 0.000 0.000 0.340 274 Y C 0.378 176.217 175.900 -0.102 0.000 0.975 274 Y CA -0.500 57.554 58.100 -0.077 0.000 1.089 274 Y CB 1.336 39.818 38.460 0.037 0.000 1.192 274 Y HN 0.512 nan 8.280 nan 0.000 0.454 275 F N 0.231 120.366 119.950 0.309 0.000 2.367 275 F HA -0.002 4.525 4.527 -0.000 0.000 0.298 275 F C 0.139 176.135 175.800 0.326 0.000 1.094 275 F CA 0.254 58.417 58.000 0.272 0.000 1.409 275 F CB -0.130 39.011 39.000 0.235 0.000 1.064 275 F HN 0.362 nan 8.300 nan 0.000 0.528 276 Y N -0.619 119.854 120.300 0.288 0.000 2.361 276 Y HA 0.279 4.830 4.550 0.001 0.000 0.332 276 Y C 0.813 176.820 175.900 0.178 0.000 1.101 276 Y CA -1.676 56.544 58.100 0.200 0.000 1.137 276 Y CB 0.158 38.711 38.460 0.153 0.000 1.207 276 Y HN -0.085 nan 8.280 nan 0.000 0.463 277 H N 0.000 119.174 119.070 0.173 0.000 2.539 277 H HA 0.000 4.556 4.556 0.001 0.000 0.296 277 H CA 0.000 56.104 56.048 0.094 0.000 1.023 277 H CB 0.000 29.789 29.762 0.044 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496