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 2dvd_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 E N 1.986 122.215 120.200 0.047 0.000 2.055 2 E HA 0.557 4.907 4.350 0.000 0.000 0.274 2 E C -0.696 175.940 176.600 0.060 0.000 0.949 2 E CA -0.106 56.324 56.400 0.051 0.000 0.775 2 E CB 0.831 30.566 29.700 0.057 0.000 1.097 2 E HN 0.513 nan 8.360 nan 0.000 0.404 3 T N 3.520 118.104 114.554 0.049 0.000 2.797 3 T HA 0.348 4.698 4.350 0.000 0.000 0.279 3 T C -0.751 173.987 174.700 0.064 0.000 0.991 3 T CA -0.533 61.596 62.100 0.047 0.000 0.979 3 T CB 1.382 70.261 68.868 0.018 0.000 0.943 3 T HN 0.224 nan 8.240 nan 0.000 0.444 4 V N 3.127 123.097 119.914 0.094 0.000 2.384 4 V HA 0.731 4.851 4.120 0.000 0.000 0.287 4 V C -0.046 176.107 176.094 0.099 0.000 1.020 4 V CA -0.496 61.887 62.300 0.138 0.000 0.850 4 V CB 1.552 33.505 31.823 0.216 0.000 0.987 4 V HN 0.897 nan 8.190 nan 0.000 0.436 5 S N 5.332 121.064 115.700 0.054 0.000 2.540 5 S HA 0.945 5.415 4.470 0.000 0.000 0.275 5 S C -1.173 173.401 174.600 -0.044 0.000 1.123 5 S CA -0.491 57.662 58.200 -0.079 0.000 0.907 5 S CB 1.468 64.614 63.200 -0.090 0.000 1.081 5 S HN 0.857 nan 8.310 nan 0.000 0.476 6 F N 1.373 121.176 119.950 -0.245 0.000 2.773 6 F HA 0.806 5.333 4.527 0.000 0.000 0.314 6 F C -1.337 174.203 175.800 -0.433 0.000 1.160 6 F CA -0.990 56.773 58.000 -0.396 0.000 0.920 6 F CB 0.974 39.618 39.000 -0.593 0.000 1.323 6 F HN 0.608 nan 8.300 nan 0.000 0.457 7 N N 0.061 118.646 118.700 -0.191 0.000 2.371 7 N HA 0.637 5.377 4.740 0.000 0.000 0.280 7 N C -2.484 172.803 175.510 -0.372 0.000 1.084 7 N CA -0.445 52.492 53.050 -0.188 0.000 0.892 7 N CB 1.694 40.103 38.487 -0.131 0.000 1.653 7 N HN 0.637 nan 8.380 nan 0.000 0.480 8 F N 2.108 122.113 119.950 0.091 0.000 2.499 8 F HA 0.467 4.994 4.527 0.000 0.000 0.333 8 F C 0.976 176.673 175.800 -0.171 0.000 1.138 8 F CA -0.801 57.142 58.000 -0.094 0.000 0.945 8 F CB 1.844 40.736 39.000 -0.181 0.000 1.181 8 F HN 0.478 nan 8.300 nan 0.000 0.435 9 N N 0.809 119.499 118.700 -0.018 0.000 2.356 9 N HA 0.047 4.787 4.740 0.000 0.000 0.178 9 N C -0.148 175.298 175.510 -0.107 0.000 1.075 9 N CA 0.381 53.413 53.050 -0.031 0.000 0.889 9 N CB 0.581 39.063 38.487 -0.009 0.000 0.999 9 N HN 0.574 nan 8.380 nan 0.000 0.464 10 S N -0.976 114.584 115.700 -0.234 0.000 2.587 10 S HA 0.637 5.107 4.470 0.000 0.000 0.269 10 S C -1.280 173.075 174.600 -0.408 0.000 1.154 10 S CA -0.914 57.135 58.200 -0.252 0.000 0.824 10 S CB 1.081 64.262 63.200 -0.031 0.000 1.118 10 S HN -0.071 nan 8.310 nan 0.000 0.462 11 F N 1.026 121.062 119.950 0.145 0.000 2.613 11 F HA 0.878 5.405 4.527 0.000 0.000 0.342 11 F C 0.514 176.384 175.800 0.117 0.000 1.066 11 F CA -0.326 57.747 58.000 0.121 0.000 1.002 11 F CB 2.203 41.253 39.000 0.084 0.000 1.319 11 F HN 0.941 nan 8.300 nan 0.000 0.495 12 S N -1.138 114.769 115.700 0.345 0.000 2.566 12 S HA 0.312 4.782 4.470 0.000 0.000 0.273 12 S C -1.245 173.455 174.600 0.167 0.000 1.157 12 S CA -1.134 57.183 58.200 0.196 0.000 0.938 12 S CB 1.219 64.510 63.200 0.151 0.000 1.087 12 S HN 0.682 nan 8.310 nan 0.000 0.474 13 E N 1.181 121.376 120.200 -0.010 0.000 2.053 13 E HA 0.467 4.817 4.350 0.000 0.000 0.297 13 E C 0.852 177.434 176.600 -0.031 0.000 1.173 13 E CA -0.265 56.021 56.400 -0.190 0.000 1.219 13 E CB -0.715 28.800 29.700 -0.308 0.000 1.103 13 E HN 1.049 nan 8.360 nan 0.000 0.476 14 G N 3.039 111.899 108.800 0.100 0.000 4.378 14 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 14 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 14 G C -0.227 174.748 174.900 0.125 0.000 0.740 14 G CA -0.682 44.472 45.100 0.090 0.000 0.826 14 G HN 0.457 nan 8.290 nan 0.000 0.549 15 N N 2.115 120.925 118.700 0.183 0.000 2.439 15 N HA 0.295 5.035 4.740 0.000 0.000 0.243 15 N C -0.686 174.901 175.510 0.129 0.000 1.088 15 N CA -1.616 51.530 53.050 0.159 0.000 0.940 15 N CB 1.616 40.229 38.487 0.210 0.000 1.180 15 N HN -0.048 nan 8.380 nan 0.000 0.505 16 P HA -0.184 nan 4.420 nan 0.000 0.222 16 P C 0.778 178.033 177.300 -0.074 0.000 1.142 16 P CA 0.732 63.836 63.100 0.008 0.000 0.788 16 P CB 0.147 31.844 31.700 -0.005 0.000 0.767 17 A N -0.580 122.208 122.820 -0.053 0.000 2.272 17 A HA -0.007 4.313 4.320 0.000 0.000 0.213 17 A C 1.288 178.720 177.584 -0.254 0.000 1.183 17 A CA 0.739 52.687 52.037 -0.148 0.000 0.719 17 A CB -0.816 18.216 19.000 0.053 0.000 0.771 17 A HN 0.255 nan 8.150 nan 0.000 0.484 18 I N -0.660 119.765 120.570 -0.241 0.000 2.569 18 I HA 0.192 4.362 4.170 0.000 0.000 0.290 18 I C -1.275 174.502 176.117 -0.567 0.000 1.088 18 I CA -0.773 60.271 61.300 -0.427 0.000 1.047 18 I CB 2.265 39.924 38.000 -0.569 0.000 1.237 18 I HN 0.029 nan 8.210 nan 0.000 0.421 19 N N 5.003 123.405 118.700 -0.495 0.000 2.455 19 N HA 0.483 5.223 4.740 0.000 0.000 0.280 19 N C -1.392 173.814 175.510 -0.506 0.000 1.055 19 N CA -0.164 52.663 53.050 -0.370 0.000 0.961 19 N CB 0.855 39.219 38.487 -0.206 0.000 1.121 19 N HN 0.248 nan 8.380 nan 0.000 0.476 20 F N 1.408 121.322 119.950 -0.058 0.000 2.411 20 F HA 0.379 4.906 4.527 0.000 0.000 0.352 20 F C 0.415 176.185 175.800 -0.050 0.000 1.123 20 F CA -0.583 57.381 58.000 -0.060 0.000 1.044 20 F CB 1.168 40.133 39.000 -0.059 0.000 1.135 20 F HN 0.200 nan 8.300 nan 0.000 0.461 21 Q N 1.734 121.594 119.800 0.100 0.000 2.365 21 Q HA 0.656 4.996 4.340 0.000 0.000 0.269 21 Q C 0.489 176.505 176.000 0.027 0.000 1.061 21 Q CA -0.634 55.194 55.803 0.042 0.000 0.816 21 Q CB 2.555 31.295 28.738 0.004 0.000 1.325 21 Q HN 0.891 nan 8.270 nan 0.000 0.446 22 G N 2.254 111.057 108.800 0.004 0.000 2.550 22 G HA2 -0.303 3.657 3.960 0.000 0.000 0.277 22 G HA3 -0.303 3.657 3.960 0.000 0.000 0.277 22 G C -0.079 174.814 174.900 -0.012 0.000 1.190 22 G CA 0.243 45.334 45.100 -0.016 0.000 0.971 22 G HN 0.756 nan 8.290 nan 0.000 0.559 23 D N 0.640 121.025 120.400 -0.026 0.000 2.349 23 D HA 0.197 4.837 4.640 0.000 0.000 0.224 23 D C 1.458 177.743 176.300 -0.024 0.000 1.029 23 D CA 0.464 54.447 54.000 -0.029 0.000 0.879 23 D CB 0.036 40.814 40.800 -0.037 0.000 0.906 23 D HN 0.383 nan 8.370 nan 0.000 0.528 24 V N 0.830 120.743 119.914 -0.002 0.000 2.814 24 V HA 0.063 4.183 4.120 0.000 0.000 0.307 24 V C 0.860 176.928 176.094 -0.044 0.000 1.089 24 V CA 0.667 62.975 62.300 0.014 0.000 1.212 24 V CB 1.136 33.027 31.823 0.114 0.000 0.912 24 V HN 0.096 nan 8.190 nan 0.000 0.497 25 T N 3.568 118.081 114.554 -0.068 0.000 2.864 25 T HA 0.626 4.976 4.350 0.000 0.000 0.299 25 T C -1.329 173.294 174.700 -0.129 0.000 1.166 25 T CA -0.456 61.562 62.100 -0.137 0.000 1.007 25 T CB 1.815 70.630 68.868 -0.088 0.000 1.219 25 T HN 0.361 nan 8.240 nan 0.000 0.506 26 V N 4.502 124.316 119.914 -0.167 0.000 2.409 26 V HA 0.484 4.604 4.120 0.000 0.000 0.291 26 V C 0.172 176.246 176.094 -0.033 0.000 1.020 26 V CA -0.809 61.444 62.300 -0.080 0.000 0.848 26 V CB 1.227 32.986 31.823 -0.107 0.000 0.990 26 V HN 0.764 nan 8.190 nan 0.000 0.430 27 L N 3.277 124.508 121.223 0.013 0.000 2.466 27 L HA 0.249 4.589 4.340 0.000 0.000 0.257 27 L C 1.848 178.736 176.870 0.030 0.000 1.189 27 L CA -0.076 54.774 54.840 0.018 0.000 0.813 27 L CB 1.004 43.082 42.059 0.030 0.000 1.118 27 L HN 0.829 nan 8.230 nan 0.000 0.471 28 S N -0.093 115.619 115.700 0.021 0.000 2.469 28 S HA -0.163 4.307 4.470 0.000 0.000 0.238 28 S C 1.232 175.854 174.600 0.037 0.000 0.998 28 S CA 1.048 59.262 58.200 0.024 0.000 0.957 28 S CB -0.564 62.645 63.200 0.015 0.000 0.764 28 S HN 0.865 nan 8.310 nan 0.000 0.514 29 N N 1.450 120.177 118.700 0.044 0.000 2.398 29 N HA 0.157 4.897 4.740 0.000 0.000 0.188 29 N C 1.237 176.791 175.510 0.073 0.000 1.122 29 N CA 0.800 53.881 53.050 0.051 0.000 0.866 29 N CB -0.511 38.005 38.487 0.048 0.000 0.970 29 N HN 0.609 nan 8.380 nan 0.000 0.462 30 G N -0.228 108.628 108.800 0.093 0.000 2.176 30 G HA2 -0.284 3.676 3.960 0.000 0.000 0.253 30 G HA3 -0.284 3.676 3.960 0.000 0.000 0.253 30 G C -0.382 174.662 174.900 0.240 0.000 0.979 30 G CA -0.008 45.176 45.100 0.141 0.000 0.641 30 G HN 0.559 nan 8.290 nan 0.000 0.530 31 N N -0.222 118.594 118.700 0.192 0.000 2.513 31 N HA 0.556 5.296 4.740 0.000 0.000 0.274 31 N C -0.076 175.539 175.510 0.175 0.000 1.189 31 N CA -0.406 52.777 53.050 0.222 0.000 0.975 31 N CB 1.020 39.586 38.487 0.131 0.000 1.157 31 N HN 0.200 nan 8.380 nan 0.000 0.465 32 I N 1.481 122.119 120.570 0.112 0.000 2.331 32 I HA 0.086 4.256 4.170 0.000 0.000 0.292 32 I C 0.022 176.129 176.117 -0.016 0.000 0.998 32 I CA -0.260 61.024 61.300 -0.027 0.000 1.267 32 I CB 1.327 39.162 38.000 -0.274 0.000 1.386 32 I HN 0.408 nan 8.210 nan 0.000 0.476 33 Q N 6.247 126.044 119.800 -0.005 0.000 2.372 33 Q HA 0.352 4.692 4.340 0.000 0.000 0.259 33 Q C 0.151 176.153 176.000 0.003 0.000 0.993 33 Q CA -0.512 55.297 55.803 0.009 0.000 0.854 33 Q CB 1.448 30.192 28.738 0.009 0.000 1.231 33 Q HN 0.742 nan 8.270 nan 0.000 0.462 34 L N 2.009 123.239 121.223 0.012 0.000 2.072 34 L HA -0.006 4.334 4.340 0.000 0.000 0.205 34 L C 1.229 178.093 176.870 -0.011 0.000 1.079 34 L CA 1.041 55.873 54.840 -0.013 0.000 0.752 34 L CB -0.313 41.710 42.059 -0.061 0.000 0.906 34 L HN 0.643 nan 8.230 nan 0.000 0.436 35 T N -3.172 111.408 114.554 0.043 0.000 2.945 35 T HA 0.249 4.599 4.350 0.000 0.000 0.286 35 T C -0.171 174.535 174.700 0.009 0.000 1.025 35 T CA -0.799 61.318 62.100 0.027 0.000 1.039 35 T CB 1.985 70.905 68.868 0.086 0.000 1.068 35 T HN -0.053 nan 8.240 nan 0.000 0.497 36 N N 1.608 120.295 118.700 -0.022 0.000 2.439 36 N HA 0.128 4.868 4.740 0.000 0.000 0.249 36 N C 0.639 176.111 175.510 -0.062 0.000 1.003 36 N CA -0.592 52.435 53.050 -0.038 0.000 0.942 36 N CB 0.691 39.152 38.487 -0.043 0.000 1.115 36 N HN 0.485 nan 8.380 nan 0.000 0.505 37 L N 3.160 124.342 121.223 -0.067 0.000 2.349 37 L HA -0.078 4.262 4.340 0.000 0.000 0.220 37 L C 1.458 178.231 176.870 -0.161 0.000 1.130 37 L CA 1.042 55.811 54.840 -0.118 0.000 0.791 37 L CB -0.457 41.552 42.059 -0.083 0.000 0.918 37 L HN 0.565 nan 8.230 nan 0.000 0.444 38 N N -0.767 117.871 118.700 -0.103 0.000 2.236 38 N HA 0.079 4.819 4.740 0.000 0.000 0.196 38 N C 0.211 175.673 175.510 -0.080 0.000 1.114 38 N CA 0.154 53.152 53.050 -0.086 0.000 0.859 38 N CB 0.708 39.170 38.487 -0.042 0.000 0.982 38 N HN 0.355 nan 8.380 nan 0.000 0.493 39 K N 0.814 121.159 120.400 -0.091 0.000 2.207 39 K HA 0.426 4.746 4.320 0.000 0.000 0.255 39 K C -0.396 176.154 176.600 -0.084 0.000 0.941 39 K CA -0.624 55.620 56.287 -0.071 0.000 0.825 39 K CB 2.776 35.242 32.500 -0.056 0.000 1.119 39 K HN -0.269 nan 8.250 nan 0.000 0.430 40 V N 2.896 122.775 119.914 -0.059 0.000 2.649 40 V HA 0.013 4.133 4.120 0.000 0.000 0.292 40 V C 0.472 176.536 176.094 -0.050 0.000 1.055 40 V CA -0.197 62.072 62.300 -0.051 0.000 1.023 40 V CB 0.469 32.277 31.823 -0.025 0.000 0.992 40 V HN 0.929 nan 8.190 nan 0.000 0.480 41 N N 1.702 120.371 118.700 -0.052 0.000 2.714 41 N HA -0.178 4.562 4.740 0.000 0.000 0.252 41 N C 0.268 175.743 175.510 -0.059 0.000 1.014 41 N CA 0.480 53.499 53.050 -0.051 0.000 0.735 41 N CB -0.335 38.128 38.487 -0.040 0.000 0.924 41 N HN 0.717 nan 8.380 nan 0.000 0.540 42 S N 0.154 115.815 115.700 -0.065 0.000 2.572 42 S HA 0.439 4.909 4.470 0.000 0.000 0.279 42 S C 0.022 174.574 174.600 -0.079 0.000 1.341 42 S CA -0.235 57.926 58.200 -0.065 0.000 1.043 42 S CB 0.930 64.095 63.200 -0.060 0.000 0.887 42 S HN 0.184 nan 8.310 nan 0.000 0.516 43 V N 3.188 123.053 119.914 -0.081 0.000 2.711 43 V HA 0.734 4.854 4.120 0.000 0.000 0.304 43 V C 0.314 176.354 176.094 -0.090 0.000 1.097 43 V CA -0.387 61.848 62.300 -0.108 0.000 0.906 43 V CB 1.816 33.569 31.823 -0.116 0.000 1.015 43 V HN 1.057 nan 8.190 nan 0.000 0.427 44 G N 4.046 112.784 108.800 -0.104 0.000 2.638 44 G HA2 0.827 4.788 3.960 0.000 0.000 0.302 44 G HA3 0.827 4.788 3.960 0.000 0.000 0.302 44 G C -1.278 173.581 174.900 -0.069 0.000 1.365 44 G CA -0.779 44.283 45.100 -0.064 0.000 0.987 44 G HN 0.595 nan 8.290 nan 0.000 0.495 45 R N 0.107 120.593 120.500 -0.023 0.000 2.774 45 R HA 0.758 5.098 4.340 0.000 0.000 0.272 45 R C -1.827 174.481 176.300 0.014 0.000 1.000 45 R CA -0.945 55.161 56.100 0.009 0.000 0.906 45 R CB 2.777 33.092 30.300 0.026 0.000 1.227 45 R HN 0.443 nan 8.270 nan 0.000 0.468 46 V N 3.345 123.258 119.914 -0.001 0.000 2.709 46 V HA 0.603 4.723 4.120 0.000 0.000 0.308 46 V C -1.438 174.569 176.094 -0.147 0.000 1.062 46 V CA -0.715 61.502 62.300 -0.139 0.000 0.901 46 V CB 1.986 33.696 31.823 -0.188 0.000 1.003 46 V HN 0.544 nan 8.190 nan 0.000 0.425 47 L N 5.653 126.754 121.223 -0.204 0.000 2.401 47 L HA 0.504 4.844 4.340 0.000 0.000 0.266 47 L C -1.191 175.642 176.870 -0.062 0.000 0.991 47 L CA -0.919 53.833 54.840 -0.146 0.000 0.818 47 L CB 2.084 44.037 42.059 -0.177 0.000 1.321 47 L HN 0.695 nan 8.230 nan 0.000 0.413 48 Y N 1.718 121.998 120.300 -0.033 0.000 2.569 48 Y HA 0.160 4.710 4.550 0.000 0.000 0.332 48 Y C 1.098 176.897 175.900 -0.169 0.000 1.120 48 Y CA 0.163 58.179 58.100 -0.141 0.000 1.416 48 Y CB 1.480 39.788 38.460 -0.253 0.000 1.210 48 Y HN 0.744 nan 8.280 nan 0.000 0.528 49 A N 6.807 129.302 122.820 -0.541 0.000 1.908 49 A HA -0.202 4.118 4.320 0.000 0.000 0.218 49 A C 1.426 178.769 177.584 -0.402 0.000 1.181 49 A CA 1.216 52.999 52.037 -0.423 0.000 0.627 49 A CB -0.540 18.235 19.000 -0.375 0.000 0.818 49 A HN 0.812 nan 8.150 nan 0.000 0.445 50 M N 1.178 120.398 119.600 -0.633 0.000 2.227 50 M HA 0.202 4.682 4.480 0.000 0.000 0.349 50 M C -2.570 173.674 176.300 -0.093 0.000 1.443 50 M CA -1.951 53.158 55.300 -0.317 0.000 1.110 50 M CB 0.592 33.026 32.600 -0.276 0.000 1.773 50 M HN -0.042 nan 8.290 nan 0.000 0.463 51 P HA 0.110 nan 4.420 nan 0.000 0.268 51 P C -1.285 176.046 177.300 0.051 0.000 1.205 51 P CA -0.329 62.761 63.100 -0.017 0.000 0.771 51 P CB 0.670 32.338 31.700 -0.053 0.000 0.858 52 V N 4.071 124.047 119.914 0.104 0.000 2.459 52 V HA 0.347 4.467 4.120 0.000 0.000 0.295 52 V C 0.581 176.740 176.094 0.108 0.000 1.029 52 V CA -0.683 61.716 62.300 0.164 0.000 0.874 52 V CB 1.454 33.466 31.823 0.314 0.000 0.985 52 V HN 0.440 nan 8.190 nan 0.000 0.438 53 R N 4.649 125.194 120.500 0.075 0.000 2.220 53 R HA 0.313 4.654 4.340 0.000 0.000 0.340 53 R C 0.914 177.265 176.300 0.084 0.000 1.076 53 R CA -0.199 55.901 56.100 0.000 0.000 0.920 53 R CB 0.372 30.662 30.300 -0.016 0.000 1.062 53 R HN 0.887 nan 8.270 nan 0.000 0.469 54 I N 2.394 123.011 120.570 0.078 0.000 3.603 54 I HA 0.280 4.450 4.170 0.000 0.000 0.297 54 I C -0.006 176.327 176.117 0.359 0.000 1.269 54 I CA -0.413 61.041 61.300 0.256 0.000 1.361 54 I CB 0.021 38.216 38.000 0.325 0.000 1.063 54 I HN 0.384 nan 8.210 nan 0.000 0.448 55 W N 0.341 121.712 121.300 0.119 0.000 3.146 55 W HA 0.613 5.273 4.660 0.000 0.000 0.319 55 W C -1.542 175.023 176.519 0.076 0.000 1.258 55 W CA -1.195 56.210 57.345 0.100 0.000 1.189 55 W CB 0.738 30.254 29.460 0.093 0.000 1.412 55 W HN -0.217 nan 8.180 nan 0.000 0.567 56 S N 0.896 116.875 115.700 0.466 0.000 2.437 56 S HA 0.305 4.775 4.470 0.000 0.000 0.305 56 S C 0.971 175.835 174.600 0.441 0.000 1.109 56 S CA 0.145 58.525 58.200 0.300 0.000 1.099 56 S CB 1.339 64.651 63.200 0.187 0.000 1.004 56 S HN 0.539 nan 8.310 nan 0.000 0.475 57 S N 4.106 120.005 115.700 0.332 0.000 2.522 57 S HA 0.101 4.571 4.470 0.000 0.000 0.227 57 S C 1.552 176.273 174.600 0.200 0.000 0.986 57 S CA 0.380 58.800 58.200 0.366 0.000 0.929 57 S CB -0.193 63.160 63.200 0.254 0.000 0.769 57 S HN 0.809 nan 8.310 nan 0.000 0.529 58 A N 2.303 125.213 122.820 0.150 0.000 1.887 58 A HA 0.125 4.445 4.320 0.000 0.000 0.210 58 A C 2.453 180.093 177.584 0.094 0.000 1.221 58 A CA 1.355 53.452 52.037 0.100 0.000 0.635 58 A CB -1.131 17.914 19.000 0.074 0.000 0.881 58 A HN 0.649 nan 8.150 nan 0.000 0.456 59 T N -4.946 109.671 114.554 0.106 0.000 3.031 59 T HA 0.392 4.742 4.350 0.000 0.000 0.254 59 T C 1.530 176.284 174.700 0.089 0.000 1.060 59 T CA 1.339 63.491 62.100 0.087 0.000 1.135 59 T CB 0.174 69.093 68.868 0.085 0.000 0.896 59 T HN 1.733 nan 8.240 nan 0.000 0.472 60 G N 1.487 110.364 108.800 0.129 0.000 2.175 60 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 60 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 60 G C -0.072 174.887 174.900 0.099 0.000 0.982 60 G CA -0.051 45.103 45.100 0.090 0.000 0.641 60 G HN 0.699 nan 8.290 nan 0.000 0.527 61 N N -0.233 118.548 118.700 0.135 0.000 2.479 61 N HA 0.426 5.166 4.740 0.000 0.000 0.257 61 N C -0.033 175.604 175.510 0.212 0.000 1.232 61 N CA 0.292 53.424 53.050 0.137 0.000 0.920 61 N CB 1.234 39.793 38.487 0.121 0.000 1.105 61 N HN 0.147 nan 8.380 nan 0.000 0.444 62 V N 0.782 120.814 119.914 0.196 0.000 2.769 62 V HA 0.626 4.746 4.120 0.000 0.000 0.312 62 V C 0.157 176.409 176.094 0.263 0.000 1.061 62 V CA -0.990 61.478 62.300 0.280 0.000 0.931 62 V CB 1.588 33.571 31.823 0.265 0.000 1.010 62 V HN 0.756 nan 8.190 nan 0.000 0.433 63 A N 2.401 125.417 122.820 0.327 0.000 2.287 63 A HA 0.775 5.095 4.320 0.000 0.000 0.273 63 A C 0.262 178.058 177.584 0.353 0.000 1.091 63 A CA -0.228 51.987 52.037 0.297 0.000 0.817 63 A CB 0.629 19.817 19.000 0.314 0.000 1.069 63 A HN 0.776 nan 8.150 nan 0.000 0.492 64 S N -0.642 115.199 115.700 0.235 0.000 2.621 64 S HA 0.830 5.300 4.470 0.000 0.000 0.302 64 S C -0.892 173.827 174.600 0.198 0.000 1.093 64 S CA -0.267 58.022 58.200 0.148 0.000 1.017 64 S CB 1.007 64.205 63.200 -0.003 0.000 1.077 64 S HN 0.891 nan 8.310 nan 0.000 0.517 65 F N 0.375 120.373 119.950 0.080 0.000 2.645 65 F HA 0.851 5.378 4.527 0.000 0.000 0.310 65 F C -1.810 173.894 175.800 -0.161 0.000 1.102 65 F CA -1.472 56.431 58.000 -0.162 0.000 0.952 65 F CB 0.914 39.739 39.000 -0.291 0.000 1.326 65 F HN 0.395 nan 8.300 nan 0.000 0.456 66 L N 2.100 123.307 121.223 -0.026 0.000 2.406 66 L HA 0.809 5.149 4.340 0.000 0.000 0.272 66 L C -1.080 175.731 176.870 -0.099 0.000 0.980 66 L CA 0.080 54.899 54.840 -0.034 0.000 0.831 66 L CB 1.760 43.761 42.059 -0.098 0.000 1.253 66 L HN 1.052 nan 8.230 nan 0.000 0.406 67 T N 2.925 117.532 114.554 0.088 0.000 2.916 67 T HA 0.830 5.180 4.350 0.000 0.000 0.305 67 T C -1.236 173.562 174.700 0.164 0.000 1.119 67 T CA -0.268 61.914 62.100 0.137 0.000 1.008 67 T CB 1.287 70.384 68.868 0.382 0.000 1.129 67 T HN 0.686 nan 8.240 nan 0.000 0.480 68 S N 2.564 118.399 115.700 0.225 0.000 2.541 68 S HA 0.905 5.375 4.470 0.000 0.000 0.280 68 S C -1.536 173.283 174.600 0.364 0.000 1.112 68 S CA -0.682 57.573 58.200 0.093 0.000 0.925 68 S CB 0.955 64.169 63.200 0.024 0.000 1.067 68 S HN 0.703 nan 8.310 nan 0.000 0.479 69 F N -0.666 119.412 119.950 0.214 0.000 2.668 69 F HA 0.847 5.374 4.527 0.000 0.000 0.309 69 F C -0.550 175.287 175.800 0.063 0.000 1.117 69 F CA -1.048 57.084 58.000 0.221 0.000 0.951 69 F CB 0.946 40.070 39.000 0.207 0.000 1.323 69 F HN 0.476 nan 8.300 nan 0.000 0.451 70 S N 1.527 117.400 115.700 0.288 0.000 2.536 70 S HA 0.922 5.392 4.470 0.000 0.000 0.298 70 S C -1.181 173.513 174.600 0.157 0.000 1.083 70 S CA -0.549 57.696 58.200 0.074 0.000 0.995 70 S CB 2.009 65.223 63.200 0.023 0.000 1.058 70 S HN 1.288 nan 8.310 nan 0.000 0.488 71 F N -0.907 119.054 119.950 0.018 0.000 2.692 71 F HA 0.885 5.412 4.527 0.000 0.000 0.320 71 F C -0.871 174.937 175.800 0.013 0.000 1.123 71 F CA -1.015 56.969 58.000 -0.027 0.000 0.961 71 F CB 1.227 40.160 39.000 -0.112 0.000 1.383 71 F HN 0.794 nan 8.300 nan 0.000 0.483 72 E N 1.410 121.857 120.200 0.412 0.000 2.343 72 E HA 0.550 4.900 4.350 0.000 0.000 0.278 72 E C -2.039 174.733 176.600 0.287 0.000 0.910 72 E CA -0.925 55.639 56.400 0.272 0.000 0.757 72 E CB 2.319 32.090 29.700 0.119 0.000 1.218 72 E HN 0.829 nan 8.360 nan 0.000 0.435 73 M N 3.396 123.140 119.600 0.241 0.000 2.327 73 M HA 0.419 4.899 4.480 0.000 0.000 0.298 73 M C -0.956 175.376 176.300 0.052 0.000 1.065 73 M CA -0.724 54.646 55.300 0.117 0.000 0.916 73 M CB 2.402 35.105 32.600 0.171 0.000 1.630 73 M HN 0.322 nan 8.290 nan 0.000 0.442 74 K N 1.790 122.183 120.400 -0.011 0.000 2.464 74 K HA 0.384 4.704 4.320 0.000 0.000 0.253 74 K C -1.388 175.199 176.600 -0.022 0.000 0.933 74 K CA -0.696 55.588 56.287 -0.005 0.000 0.801 74 K CB 1.836 34.338 32.500 0.004 0.000 1.271 74 K HN 0.534 nan 8.250 nan 0.000 0.430 75 D N 3.194 123.593 120.400 -0.000 0.000 2.360 75 D HA 0.279 4.919 4.640 0.000 0.000 0.242 75 D C 0.327 176.642 176.300 0.024 0.000 1.184 75 D CA 0.116 54.124 54.000 0.014 0.000 0.930 75 D CB 0.715 41.530 40.800 0.026 0.000 1.161 75 D HN 0.577 nan 8.370 nan 0.000 0.447 76 I N -3.820 116.783 120.570 0.054 0.000 2.913 76 I HA 0.440 4.610 4.170 0.000 0.000 0.302 76 I C -0.985 175.202 176.117 0.117 0.000 1.246 76 I CA -1.253 60.093 61.300 0.076 0.000 1.010 76 I CB 2.110 40.158 38.000 0.081 0.000 1.259 76 I HN -0.060 nan 8.210 nan 0.000 0.434 77 K N 3.063 123.519 120.400 0.094 0.000 2.298 77 K HA 0.304 4.624 4.320 0.000 0.000 0.280 77 K C -0.845 175.823 176.600 0.113 0.000 1.032 77 K CA -0.236 56.085 56.287 0.057 0.000 0.958 77 K CB 0.570 33.085 32.500 0.025 0.000 0.978 77 K HN 0.536 nan 8.250 nan 0.000 0.472 78 D N 2.954 123.273 120.400 -0.135 0.000 2.945 78 D HA 0.106 4.746 4.640 0.000 0.000 0.366 78 D C -0.912 175.166 176.300 -0.370 0.000 1.352 78 D CA -0.094 53.777 54.000 -0.215 0.000 0.810 78 D CB 0.354 41.004 40.800 -0.250 0.000 1.170 78 D HN 0.392 nan 8.370 nan 0.000 0.461 79 Y N 0.312 120.618 120.300 0.010 0.000 2.528 79 Y HA 0.229 4.779 4.550 0.000 0.000 0.335 79 Y C 0.987 176.903 175.900 0.026 0.000 1.093 79 Y CA -1.071 57.038 58.100 0.014 0.000 1.134 79 Y CB 1.109 39.572 38.460 0.005 0.000 1.253 79 Y HN -0.164 nan 8.280 nan 0.000 0.478 80 D N 2.603 123.122 120.400 0.198 0.000 2.382 80 D HA 0.122 4.762 4.640 0.000 0.000 0.245 80 D C -2.504 173.891 176.300 0.159 0.000 1.120 80 D CA -1.284 52.817 54.000 0.168 0.000 0.890 80 D CB 0.860 41.781 40.800 0.202 0.000 1.201 80 D HN 0.164 nan 8.370 nan 0.000 0.433 81 P HA 0.230 nan 4.420 nan 0.000 0.267 81 P C -1.072 176.320 177.300 0.153 0.000 1.328 81 P CA 0.179 63.342 63.100 0.106 0.000 0.990 81 P CB 0.398 32.149 31.700 0.084 0.000 1.168 82 A N 2.684 125.582 122.820 0.130 0.000 2.609 82 A HA 0.449 4.769 4.320 0.000 0.000 0.291 82 A C 0.106 177.820 177.584 0.217 0.000 1.096 82 A CA -0.465 51.676 52.037 0.172 0.000 0.684 82 A CB 1.123 20.167 19.000 0.074 0.000 1.282 82 A HN 0.275 nan 8.150 nan 0.000 0.412 83 D N -0.273 120.278 120.400 0.251 0.000 2.417 83 D HA 0.397 5.038 4.640 0.000 0.000 0.207 83 D C 0.773 177.201 176.300 0.214 0.000 1.075 83 D CA 1.531 55.639 54.000 0.180 0.000 0.851 83 D CB 1.129 41.966 40.800 0.063 0.000 0.976 83 D HN 1.256 nan 8.370 nan 0.000 0.505 84 G N 0.709 109.689 108.800 0.300 0.000 2.354 84 G HA2 0.034 3.994 3.960 0.000 0.000 0.582 84 G HA3 0.034 3.994 3.960 0.000 0.000 0.582 84 G C -1.470 173.417 174.900 -0.021 0.000 1.316 84 G CA -0.936 44.291 45.100 0.211 0.000 0.995 84 G HN 0.043 nan 8.290 nan 0.000 0.573 85 I N 0.311 120.890 120.570 0.015 0.000 2.569 85 I HA 0.716 4.886 4.170 0.000 0.000 0.296 85 I C -0.133 176.046 176.117 0.103 0.000 1.028 85 I CA -1.004 60.252 61.300 -0.073 0.000 1.082 85 I CB 2.183 40.032 38.000 -0.251 0.000 1.264 85 I HN 0.641 nan 8.210 nan 0.000 0.429 86 I N 5.075 125.683 120.570 0.062 0.000 2.533 86 I HA 0.399 4.569 4.170 0.000 0.000 0.290 86 I C -1.495 174.781 176.117 0.265 0.000 1.056 86 I CA -0.714 60.670 61.300 0.139 0.000 1.057 86 I CB 1.988 39.938 38.000 -0.083 0.000 1.240 86 I HN 0.488 nan 8.210 nan 0.000 0.423 87 F N 9.861 129.942 119.950 0.218 0.000 2.411 87 F HA 0.606 5.133 4.527 0.000 0.000 0.355 87 F C -1.233 174.636 175.800 0.114 0.000 1.117 87 F CA -0.742 57.236 58.000 -0.038 0.000 1.139 87 F CB 0.637 39.663 39.000 0.043 0.000 1.120 87 F HN 0.320 nan 8.300 nan 0.000 0.493 88 F N 5.492 124.928 119.950 -0.857 0.000 2.640 88 F HA 0.843 5.370 4.527 0.000 0.000 0.324 88 F C -1.791 173.540 175.800 -0.781 0.000 1.077 88 F CA -2.420 55.183 58.000 -0.662 0.000 0.965 88 F CB 0.954 39.737 39.000 -0.362 0.000 1.351 88 F HN 0.256 nan 8.300 nan 0.000 0.487 89 I N 1.705 121.931 120.570 -0.572 0.000 2.498 89 I HA 0.840 5.010 4.170 0.000 0.000 0.290 89 I C -0.507 175.379 176.117 -0.385 0.000 1.032 89 I CA -0.984 59.831 61.300 -0.808 0.000 1.073 89 I CB 1.599 39.101 38.000 -0.830 0.000 1.251 89 I HN 1.050 nan 8.210 nan 0.000 0.426 90 A N 6.240 128.803 122.820 -0.430 0.000 2.599 90 A HA 0.857 5.177 4.320 0.000 0.000 0.290 90 A C -3.005 174.405 177.584 -0.289 0.000 1.101 90 A CA -1.563 50.328 52.037 -0.243 0.000 0.674 90 A CB 1.442 20.440 19.000 -0.004 0.000 1.277 90 A HN 0.388 nan 8.150 nan 0.000 0.419 91 P HA 0.044 nan 4.420 nan 0.000 0.267 91 P C 0.576 177.779 177.300 -0.162 0.000 1.201 91 P CA 0.375 63.335 63.100 -0.234 0.000 0.775 91 P CB 0.385 31.952 31.700 -0.221 0.000 0.854 92 E N 1.756 121.876 120.200 -0.132 0.000 2.333 92 E HA -0.230 4.120 4.350 0.000 0.000 0.198 92 E C 0.490 177.038 176.600 -0.087 0.000 1.007 92 E CA 1.206 57.538 56.400 -0.112 0.000 0.845 92 E CB -0.538 29.103 29.700 -0.098 0.000 0.766 92 E HN 0.476 nan 8.360 nan 0.000 0.507 93 D N 1.177 121.535 120.400 -0.069 0.000 2.325 93 D HA -0.036 4.604 4.640 0.000 0.000 0.225 93 D C 0.333 176.612 176.300 -0.036 0.000 1.096 93 D CA -0.106 53.867 54.000 -0.046 0.000 0.844 93 D CB -0.170 40.613 40.800 -0.029 0.000 0.925 93 D HN -0.068 nan 8.370 nan 0.000 0.513 94 T N 0.631 115.159 114.554 -0.044 0.000 2.933 94 T HA 0.057 4.407 4.350 0.000 0.000 0.306 94 T C -0.284 174.413 174.700 -0.006 0.000 1.045 94 T CA 0.360 62.453 62.100 -0.013 0.000 1.143 94 T CB 0.375 69.254 68.868 0.018 0.000 1.003 94 T HN 0.106 nan 8.240 nan 0.000 0.540 95 Q N 3.026 122.822 119.800 -0.007 0.000 2.501 95 Q HA 0.404 4.744 4.340 0.000 0.000 0.288 95 Q C -0.239 175.735 176.000 -0.044 0.000 1.051 95 Q CA -0.837 54.954 55.803 -0.020 0.000 0.788 95 Q CB 1.841 30.567 28.738 -0.021 0.000 1.469 95 Q HN 0.718 nan 8.270 nan 0.000 0.416 96 I N 2.791 123.325 120.570 -0.059 0.000 2.752 96 I HA -0.015 4.155 4.170 0.000 0.000 0.289 96 I C -1.845 174.226 176.117 -0.077 0.000 1.197 96 I CA -1.070 60.173 61.300 -0.095 0.000 1.432 96 I CB -0.073 37.875 38.000 -0.087 0.000 1.359 96 I HN 0.182 nan 8.210 nan 0.000 0.571 97 P HA -0.027 nan 4.420 nan 0.000 0.264 97 P C -0.554 176.720 177.300 -0.044 0.000 1.179 97 P CA -0.111 62.953 63.100 -0.060 0.000 0.763 97 P CB 0.462 32.118 31.700 -0.072 0.000 0.806 98 A N 3.329 126.133 122.820 -0.027 0.000 2.520 98 A HA 0.419 4.739 4.320 0.000 0.000 0.245 98 A C 1.461 179.033 177.584 -0.020 0.000 1.072 98 A CA 0.468 52.492 52.037 -0.021 0.000 0.761 98 A CB -1.148 17.845 19.000 -0.012 0.000 1.004 98 A HN 0.910 nan 8.150 nan 0.000 0.499 99 G N 1.940 110.727 108.800 -0.021 0.000 2.283 99 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 99 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 99 G C 0.516 175.403 174.900 -0.022 0.000 1.029 99 G CA 0.720 45.809 45.100 -0.019 0.000 0.840 99 G HN 1.744 nan 8.290 nan 0.000 0.505 100 S N -0.708 114.971 115.700 -0.035 0.000 2.558 100 S HA 0.267 4.737 4.470 0.000 0.000 0.293 100 S C 1.834 176.412 174.600 -0.037 0.000 1.292 100 S CA 0.259 58.432 58.200 -0.045 0.000 1.063 100 S CB 0.015 63.172 63.200 -0.071 0.000 0.831 100 S HN 1.115 nan 8.310 nan 0.000 0.499 101 I N 2.836 123.390 120.570 -0.027 0.000 3.875 101 I HA 0.403 4.573 4.170 0.000 0.000 0.329 101 I C 1.229 177.328 176.117 -0.030 0.000 1.295 101 I CA -0.051 61.238 61.300 -0.019 0.000 1.129 101 I CB -1.116 36.887 38.000 0.004 0.000 1.008 101 I HN 0.834 nan 8.210 nan 0.000 0.413 102 G N 2.065 110.833 108.800 -0.053 0.000 2.614 102 G HA2 -0.160 3.801 3.960 0.000 0.000 0.303 102 G HA3 -0.160 3.801 3.960 0.000 0.000 0.303 102 G C 0.793 175.664 174.900 -0.050 0.000 1.270 102 G CA 0.646 45.702 45.100 -0.074 0.000 0.988 102 G HN 1.441 nan 8.290 nan 0.000 0.551 103 G N -1.335 107.433 108.800 -0.053 0.000 2.591 103 G HA2 0.117 4.077 3.960 0.000 0.000 0.298 103 G HA3 0.117 4.077 3.960 0.000 0.000 0.298 103 G C 1.915 176.816 174.900 0.002 0.000 1.195 103 G CA 2.268 47.346 45.100 -0.037 0.000 0.989 103 G HN 2.456 nan 8.290 nan 0.000 0.551 104 G N -0.251 108.612 108.800 0.104 0.000 2.679 104 G HA2 0.238 4.198 3.960 0.000 0.000 0.212 104 G HA3 0.238 4.198 3.960 0.000 0.000 0.212 104 G C 1.786 176.690 174.900 0.006 0.000 1.137 104 G CA 2.158 47.379 45.100 0.200 0.000 0.787 104 G HN 1.822 nan 8.290 nan 0.000 0.534 105 T N -1.095 113.424 114.554 -0.058 0.000 3.055 105 T HA 0.095 4.446 4.350 0.000 0.000 0.265 105 T C 1.575 176.114 174.700 -0.268 0.000 1.111 105 T CA 0.505 62.469 62.100 -0.227 0.000 1.118 105 T CB -0.259 68.524 68.868 -0.143 0.000 0.909 105 T HN 0.444 nan 8.240 nan 0.000 0.501 106 L N 0.181 121.278 121.223 -0.211 0.000 4.179 106 L HA -0.234 4.106 4.340 0.000 0.000 0.418 106 L C 1.430 178.082 176.870 -0.362 0.000 1.168 106 L CA 0.376 55.057 54.840 -0.264 0.000 0.972 106 L CB -2.447 39.451 42.059 -0.268 0.000 2.005 106 L HN 0.681 nan 8.230 nan 0.000 0.935 107 G N -0.683 107.927 108.800 -0.317 0.000 2.155 107 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 107 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 107 G C 0.512 175.128 174.900 -0.474 0.000 0.983 107 G CA 0.790 45.689 45.100 -0.336 0.000 0.676 107 G HN 1.127 nan 8.290 nan 0.000 0.528 108 V N -2.772 116.786 119.914 -0.593 0.000 3.398 108 V HA 0.699 4.819 4.120 0.000 0.000 0.298 108 V C 0.670 176.429 176.094 -0.559 0.000 1.496 108 V CA 1.062 62.871 62.300 -0.817 0.000 1.044 108 V CB 0.189 31.096 31.823 -1.526 0.000 0.880 108 V HN 1.498 nan 8.190 nan 0.000 0.443 109 S N 0.497 116.001 115.700 -0.327 0.000 2.685 109 S HA 0.689 5.159 4.470 0.000 0.000 0.282 109 S C -0.811 173.741 174.600 -0.080 0.000 1.159 109 S CA -0.130 57.999 58.200 -0.119 0.000 0.833 109 S CB 2.207 65.369 63.200 -0.063 0.000 1.151 109 S HN 0.469 nan 8.310 nan 0.000 0.485 110 D N 0.371 120.762 120.400 -0.014 0.000 2.440 110 D HA 0.314 4.954 4.640 0.000 0.000 0.269 110 D C 1.151 177.479 176.300 0.046 0.000 1.249 110 D CA -0.286 53.719 54.000 0.009 0.000 1.055 110 D CB -0.850 39.966 40.800 0.026 0.000 1.104 110 D HN 0.427 nan 8.370 nan 0.000 0.561 111 T N -0.927 113.671 114.554 0.072 0.000 2.788 111 T HA -0.101 4.249 4.350 0.000 0.000 0.268 111 T C 1.451 176.286 174.700 0.224 0.000 1.044 111 T CA 1.002 63.180 62.100 0.130 0.000 1.139 111 T CB -0.122 68.791 68.868 0.076 0.000 0.867 111 T HN 0.306 nan 8.240 nan 0.000 0.454 112 K N 0.386 120.887 120.400 0.168 0.000 2.439 112 K HA 0.110 4.430 4.320 0.000 0.000 0.197 112 K C 1.686 178.475 176.600 0.315 0.000 1.041 112 K CA 0.748 57.156 56.287 0.202 0.000 0.970 112 K CB -0.173 32.393 32.500 0.109 0.000 0.773 112 K HN 0.511 nan 8.250 nan 0.000 0.479 113 G N 0.645 109.559 108.800 0.189 0.000 2.144 113 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 113 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 113 G C 0.130 175.019 174.900 -0.019 0.000 0.988 113 G CA 0.129 45.169 45.100 -0.101 0.000 0.659 113 G HN 0.538 nan 8.290 nan 0.000 0.522 114 A N -0.458 122.390 122.820 0.046 0.000 2.312 114 A HA 1.045 5.365 4.320 0.000 0.000 0.328 114 A C 0.694 178.348 177.584 0.117 0.000 1.158 114 A CA 0.541 52.615 52.037 0.063 0.000 0.821 114 A CB 1.676 20.699 19.000 0.039 0.000 1.170 114 A HN 2.020 nan 8.150 nan 0.000 0.490 115 G N -0.688 108.218 108.800 0.178 0.000 2.495 115 G HA2 0.467 4.427 3.960 0.000 0.000 0.294 115 G HA3 0.467 4.427 3.960 0.000 0.000 0.294 115 G C -1.578 173.487 174.900 0.274 0.000 1.397 115 G CA -0.636 44.635 45.100 0.285 0.000 0.790 115 G HN 0.969 nan 8.290 nan 0.000 0.486 116 H N -0.126 119.078 119.070 0.223 0.000 2.691 116 H HA 0.616 5.172 4.556 0.000 0.000 0.281 116 H C -0.753 174.711 175.328 0.227 0.000 1.121 116 H CA -0.847 55.263 56.048 0.103 0.000 1.254 116 H CB 0.163 29.964 29.762 0.066 0.000 1.390 116 H HN 0.578 nan 8.280 nan 0.000 0.491 117 F N 1.770 121.798 119.950 0.131 0.000 2.878 117 F HA 0.479 5.006 4.527 0.000 0.000 0.322 117 F C -2.564 173.240 175.800 0.007 0.000 1.154 117 F CA -1.082 56.925 58.000 0.013 0.000 0.896 117 F CB 0.507 39.523 39.000 0.028 0.000 1.313 117 F HN 0.011 nan 8.300 nan 0.000 0.451 118 V N 1.061 120.999 119.914 0.039 0.000 2.709 118 V HA 0.976 5.096 4.120 0.000 0.000 0.308 118 V C -0.089 176.098 176.094 0.154 0.000 1.062 118 V CA 0.052 62.330 62.300 -0.036 0.000 0.901 118 V CB 1.337 33.122 31.823 -0.063 0.000 1.003 118 V HN 1.430 nan 8.190 nan 0.000 0.425 119 G N 2.336 111.249 108.800 0.189 0.000 2.608 119 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 119 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 119 G C -2.063 172.957 174.900 0.200 0.000 1.425 119 G CA -0.492 44.729 45.100 0.202 0.000 0.787 119 G HN 0.531 nan 8.290 nan 0.000 0.484 120 V N 1.218 121.285 119.914 0.254 0.000 2.378 120 V HA 0.461 4.581 4.120 0.000 0.000 0.288 120 V C -0.089 175.964 176.094 -0.068 0.000 1.016 120 V CA -0.674 61.707 62.300 0.135 0.000 0.840 120 V CB 0.961 32.974 31.823 0.318 0.000 0.994 120 V HN 0.920 nan 8.190 nan 0.000 0.431 121 E N 4.071 124.120 120.200 -0.252 0.000 2.214 121 E HA 0.642 4.992 4.350 0.000 0.000 0.274 121 E C -1.493 174.695 176.600 -0.686 0.000 0.977 121 E CA -0.703 55.523 56.400 -0.289 0.000 0.827 121 E CB 1.635 31.274 29.700 -0.102 0.000 1.130 121 E HN 0.441 nan 8.360 nan 0.000 0.394 122 F N 1.575 121.471 119.950 -0.089 0.000 2.453 122 F HA 0.220 4.747 4.527 0.000 0.000 0.358 122 F C -0.134 175.665 175.800 -0.003 0.000 1.129 122 F CA -0.950 56.970 58.000 -0.133 0.000 1.200 122 F CB 0.902 39.753 39.000 -0.248 0.000 1.431 122 F HN 0.440 nan 8.300 nan 0.000 0.503 123 D N 1.507 121.874 120.400 -0.055 0.000 2.312 123 D HA 0.107 4.747 4.640 0.000 0.000 0.252 123 D C 0.976 177.314 176.300 0.063 0.000 1.150 123 D CA 0.282 54.225 54.000 -0.095 0.000 0.870 123 D CB 1.486 41.994 40.800 -0.486 0.000 1.153 123 D HN 0.526 nan 8.370 nan 0.000 0.457 124 T N 0.934 115.606 114.554 0.196 0.000 3.129 124 T HA 0.164 4.514 4.350 0.000 0.000 0.267 124 T C -0.084 174.776 174.700 0.266 0.000 1.018 124 T CA -0.440 61.798 62.100 0.229 0.000 0.903 124 T CB -0.244 68.765 68.868 0.234 0.000 1.067 124 T HN 0.333 nan 8.240 nan 0.000 0.549 125 Y N 0.689 121.080 120.300 0.151 0.000 2.479 125 Y HA 0.589 5.139 4.550 0.000 0.000 0.338 125 Y C -0.888 175.126 175.900 0.190 0.000 1.055 125 Y CA -1.230 56.960 58.100 0.150 0.000 1.023 125 Y CB 2.324 40.861 38.460 0.128 0.000 1.287 125 Y HN 0.017 nan 8.280 nan 0.000 0.447 126 S N 4.545 120.022 115.700 -0.372 0.000 2.409 126 S HA 0.324 4.794 4.470 0.000 0.000 0.308 126 S C -1.083 173.535 174.600 0.030 0.000 1.080 126 S CA -0.475 57.669 58.200 -0.094 0.000 1.081 126 S CB -0.885 62.224 63.200 -0.151 0.000 1.009 126 S HN 0.657 nan 8.310 nan 0.000 0.502 127 N N 2.494 121.358 118.700 0.273 0.000 2.420 127 N HA 0.150 4.890 4.740 0.000 0.000 0.249 127 N C 1.147 176.718 175.510 0.102 0.000 1.033 127 N CA -0.287 52.918 53.050 0.258 0.000 0.944 127 N CB 1.437 40.133 38.487 0.348 0.000 1.113 127 N HN 0.582 nan 8.380 nan 0.000 0.502 128 S N 1.773 117.492 115.700 0.033 0.000 2.402 128 S HA -0.210 4.260 4.470 0.000 0.000 0.229 128 S C 1.525 176.088 174.600 -0.062 0.000 1.021 128 S CA 0.717 58.913 58.200 -0.007 0.000 0.974 128 S CB -0.211 62.982 63.200 -0.011 0.000 0.800 128 S HN 0.709 nan 8.310 nan 0.000 0.484 129 E N 0.586 120.674 120.200 -0.188 0.000 2.333 129 E HA -0.182 4.168 4.350 0.000 0.000 0.198 129 E C 0.290 176.689 176.600 -0.336 0.000 1.007 129 E CA 0.950 57.151 56.400 -0.331 0.000 0.845 129 E CB -0.473 28.904 29.700 -0.539 0.000 0.766 129 E HN 0.767 nan 8.360 nan 0.000 0.507 130 Y N 0.641 120.975 120.300 0.058 0.000 2.660 130 Y HA 0.304 4.854 4.550 0.000 0.000 0.254 130 Y C 0.102 176.028 175.900 0.044 0.000 1.176 130 Y CA -1.124 57.010 58.100 0.057 0.000 1.195 130 Y CB -0.008 38.499 38.460 0.078 0.000 1.190 130 Y HN -0.099 nan 8.280 nan 0.000 0.535 131 N N 1.078 119.852 118.700 0.124 0.000 2.735 131 N HA -0.201 4.539 4.740 0.000 0.000 0.248 131 N C -0.959 174.580 175.510 0.048 0.000 1.083 131 N CA 1.039 54.130 53.050 0.068 0.000 0.703 131 N CB -0.809 37.712 38.487 0.057 0.000 1.005 131 N HN 0.404 nan 8.380 nan 0.000 0.550 132 D N 0.949 121.394 120.400 0.075 0.000 2.400 132 D HA 0.145 4.785 4.640 0.000 0.000 0.238 132 D C -1.489 174.748 176.300 -0.105 0.000 1.157 132 D CA -0.322 53.677 54.000 -0.000 0.000 0.889 132 D CB 0.578 41.460 40.800 0.136 0.000 1.199 132 D HN 0.198 nan 8.370 nan 0.000 0.436 133 P HA 0.126 nan 4.420 nan 0.000 0.276 133 P C -1.986 175.257 177.300 -0.095 0.000 1.261 133 P CA -1.049 61.938 63.100 -0.187 0.000 0.800 133 P CB 0.416 31.959 31.700 -0.262 0.000 1.066 134 P HA -0.097 nan 4.420 nan 0.000 0.219 134 P C 0.758 178.067 177.300 0.015 0.000 1.146 134 P CA 1.562 64.651 63.100 -0.018 0.000 0.808 134 P CB -0.133 31.558 31.700 -0.014 0.000 0.779 135 T N -3.388 111.204 114.554 0.064 0.000 2.919 135 T HA 0.345 4.695 4.350 0.000 0.000 0.282 135 T C -0.069 174.796 174.700 0.274 0.000 1.020 135 T CA -0.866 61.304 62.100 0.116 0.000 0.994 135 T CB 0.706 69.632 68.868 0.098 0.000 1.180 135 T HN -0.255 nan 8.240 nan 0.000 0.566 136 D N 1.717 122.258 120.400 0.235 0.000 2.378 136 D HA 0.299 4.939 4.640 0.000 0.000 0.238 136 D C 0.334 176.911 176.300 0.462 0.000 1.180 136 D CA 0.725 54.905 54.000 0.299 0.000 0.895 136 D CB 0.142 41.046 40.800 0.173 0.000 1.192 136 D HN 0.847 nan 8.370 nan 0.000 0.438 137 H N -2.961 116.346 119.070 0.395 0.000 2.987 137 H HA 0.413 4.969 4.556 0.000 0.000 0.316 137 H C -1.630 173.827 175.328 0.215 0.000 1.380 137 H CA -0.927 55.323 56.048 0.337 0.000 1.160 137 H CB -0.138 29.734 29.762 0.183 0.000 1.865 137 H HN 0.079 nan 8.280 nan 0.000 0.521 138 V N 0.847 120.823 119.914 0.102 0.000 2.435 138 V HA 0.661 4.781 4.120 0.000 0.000 0.290 138 V C 0.678 176.748 176.094 -0.041 0.000 1.030 138 V CA 0.158 62.323 62.300 -0.225 0.000 0.881 138 V CB 1.261 32.884 31.823 -0.333 0.000 0.983 138 V HN 0.994 nan 8.190 nan 0.000 0.445 139 G N 3.836 112.575 108.800 -0.101 0.000 2.563 139 G HA2 0.751 4.711 3.960 0.000 0.000 0.302 139 G HA3 0.751 4.711 3.960 0.000 0.000 0.302 139 G C -1.250 173.644 174.900 -0.011 0.000 1.301 139 G CA -0.672 44.446 45.100 0.031 0.000 0.965 139 G HN 0.585 nan 8.290 nan 0.000 0.480 140 I N 1.825 122.415 120.570 0.034 0.000 2.330 140 I HA 0.249 4.419 4.170 0.000 0.000 0.289 140 I C -0.956 175.189 176.117 0.047 0.000 1.001 140 I CA -0.697 60.634 61.300 0.051 0.000 1.193 140 I CB 1.649 39.687 38.000 0.063 0.000 1.345 140 I HN 0.251 nan 8.210 nan 0.000 0.461 141 D N 6.178 126.613 120.400 0.059 0.000 2.185 141 D HA 0.465 5.105 4.640 0.000 0.000 0.247 141 D C -0.584 175.646 176.300 -0.116 0.000 1.027 141 D CA -0.239 53.771 54.000 0.017 0.000 0.861 141 D CB 2.870 43.763 40.800 0.154 0.000 1.202 141 D HN 0.032 nan 8.370 nan 0.000 0.453 142 V N 3.480 123.262 119.914 -0.220 0.000 2.398 142 V HA 0.188 4.308 4.120 0.000 0.000 0.282 142 V C 0.050 175.884 176.094 -0.434 0.000 1.014 142 V CA -0.861 61.260 62.300 -0.298 0.000 0.838 142 V CB 0.817 32.555 31.823 -0.142 0.000 1.018 142 V HN 0.555 nan 8.190 nan 0.000 0.432 143 N N 1.798 120.003 118.700 -0.824 0.000 2.708 143 N HA -0.188 4.552 4.740 0.000 0.000 0.251 143 N C 0.042 175.295 175.510 -0.429 0.000 1.123 143 N CA 1.656 54.286 53.050 -0.701 0.000 0.739 143 N CB -0.601 37.713 38.487 -0.288 0.000 1.113 143 N HN 0.849 nan 8.380 nan 0.000 0.561 144 S N -1.504 113.950 115.700 -0.409 0.000 2.558 144 S HA 0.386 4.856 4.470 0.000 0.000 0.277 144 S C 0.504 175.144 174.600 0.066 0.000 1.143 144 S CA -0.208 57.964 58.200 -0.047 0.000 0.865 144 S CB 1.207 64.376 63.200 -0.052 0.000 1.102 144 S HN 0.261 nan 8.310 nan 0.000 0.454 145 V N 0.163 120.090 119.914 0.022 0.000 3.623 145 V HA 0.366 4.486 4.120 0.000 0.000 0.271 145 V C 0.616 176.709 176.094 -0.002 0.000 1.248 145 V CA 0.781 63.058 62.300 -0.039 0.000 1.156 145 V CB -0.448 31.196 31.823 -0.299 0.000 0.870 145 V HN 0.764 nan 8.190 nan 0.000 0.453 146 D N 2.134 122.552 120.400 0.031 0.000 2.522 146 D HA 0.185 4.825 4.640 0.000 0.000 0.218 146 D C 0.228 176.559 176.300 0.052 0.000 1.149 146 D CA 0.238 54.291 54.000 0.088 0.000 0.981 146 D CB 0.344 41.204 40.800 0.100 0.000 1.041 146 D HN 0.421 nan 8.370 nan 0.000 0.518 147 S N 1.298 117.036 115.700 0.064 0.000 2.599 147 S HA -0.061 4.410 4.470 0.000 0.000 0.303 147 S C 1.893 176.511 174.600 0.030 0.000 1.267 147 S CA -0.570 57.661 58.200 0.052 0.000 1.055 147 S CB 1.436 64.684 63.200 0.081 0.000 0.790 147 S HN 0.332 nan 8.310 nan 0.000 0.500 148 V N 2.853 122.777 119.914 0.018 0.000 2.626 148 V HA -0.000 4.120 4.120 0.000 0.000 0.252 148 V C 0.985 177.091 176.094 0.020 0.000 1.067 148 V CA 1.565 63.872 62.300 0.011 0.000 1.081 148 V CB -0.623 31.203 31.823 0.005 0.000 0.686 148 V HN 0.806 nan 8.190 nan 0.000 0.468 149 K N -0.502 119.916 120.400 0.030 0.000 2.598 149 K HA 0.438 4.758 4.320 0.000 0.000 0.271 149 K C -1.100 175.528 176.600 0.047 0.000 0.947 149 K CA -0.127 56.179 56.287 0.032 0.000 0.854 149 K CB 2.202 34.722 32.500 0.032 0.000 1.401 149 K HN 0.178 nan 8.250 nan 0.000 0.415 150 T N -1.361 113.221 114.554 0.047 0.000 2.864 150 T HA 0.661 5.011 4.350 0.000 0.000 0.299 150 T C -1.499 173.250 174.700 0.082 0.000 1.166 150 T CA -0.775 61.374 62.100 0.082 0.000 1.007 150 T CB 1.724 70.629 68.868 0.061 0.000 1.219 150 T HN 0.349 nan 8.240 nan 0.000 0.506 151 V N 1.707 121.699 119.914 0.130 0.000 2.760 151 V HA 0.652 4.772 4.120 0.000 0.000 0.309 151 V C -2.898 173.326 176.094 0.217 0.000 1.077 151 V CA -2.430 59.951 62.300 0.134 0.000 0.910 151 V CB 2.151 34.040 31.823 0.110 0.000 1.008 151 V HN 0.879 nan 8.190 nan 0.000 0.424 152 P HA 0.180 nan 4.420 nan 0.000 0.266 152 P C -1.475 176.040 177.300 0.358 0.000 1.195 152 P CA 0.580 63.827 63.100 0.245 0.000 0.768 152 P CB 0.274 32.067 31.700 0.155 0.000 0.838 153 W N 3.176 124.564 121.300 0.145 0.000 3.018 153 W HA 0.549 5.209 4.660 0.000 0.000 0.382 153 W C -1.740 174.856 176.519 0.129 0.000 1.161 153 W CA -0.352 57.077 57.345 0.141 0.000 1.144 153 W CB 1.281 30.844 29.460 0.172 0.000 1.499 153 W HN 0.201 nan 8.180 nan 0.000 0.596 154 N N 1.332 119.542 118.700 -0.818 0.000 2.519 154 N HA 0.297 5.037 4.740 0.000 0.000 0.291 154 N C -2.077 172.700 175.510 -1.222 0.000 1.107 154 N CA -0.292 52.340 53.050 -0.698 0.000 0.904 154 N CB 2.111 40.380 38.487 -0.364 0.000 1.500 154 N HN 0.300 nan 8.380 nan 0.000 0.510 155 S N 2.833 118.041 115.700 -0.820 0.000 2.416 155 S HA 0.396 4.866 4.470 0.000 0.000 0.287 155 S C -0.596 173.843 174.600 -0.269 0.000 1.139 155 S CA -0.478 57.353 58.200 -0.616 0.000 1.058 155 S CB -0.076 63.037 63.200 -0.145 0.000 0.967 155 S HN 0.351 nan 8.310 nan 0.000 0.495 156 V N 5.585 125.372 119.914 -0.212 0.000 2.385 156 V HA 0.290 4.410 4.120 0.000 0.000 0.269 156 V C 0.740 176.815 176.094 -0.032 0.000 1.043 156 V CA -0.637 61.600 62.300 -0.104 0.000 0.906 156 V CB 1.183 32.950 31.823 -0.095 0.000 0.995 156 V HN 0.915 nan 8.190 nan 0.000 0.467 157 S N 4.518 120.207 115.700 -0.018 0.000 2.546 157 S HA 0.361 4.831 4.470 0.000 0.000 0.290 157 S C 1.389 175.993 174.600 0.007 0.000 1.262 157 S CA 0.809 59.012 58.200 0.004 0.000 1.083 157 S CB -0.199 63.002 63.200 0.002 0.000 0.859 157 S HN 1.842 nan 8.310 nan 0.000 0.495 158 G N 2.943 111.755 108.800 0.019 0.000 2.176 158 G HA2 -0.132 3.828 3.960 0.000 0.000 0.253 158 G HA3 -0.132 3.828 3.960 0.000 0.000 0.253 158 G C 0.205 175.113 174.900 0.014 0.000 0.979 158 G CA 0.074 45.184 45.100 0.017 0.000 0.641 158 G HN 1.485 nan 8.290 nan 0.000 0.530 159 A N 0.171 122.998 122.820 0.012 0.000 2.309 159 A HA 0.743 5.063 4.320 0.000 0.000 0.298 159 A C 0.457 178.031 177.584 -0.016 0.000 1.165 159 A CA -0.034 52.001 52.037 -0.004 0.000 0.821 159 A CB 1.318 20.309 19.000 -0.016 0.000 1.102 159 A HN 1.077 nan 8.150 nan 0.000 0.500 160 V N 3.373 123.264 119.914 -0.039 0.000 2.530 160 V HA 0.303 4.423 4.120 0.000 0.000 0.282 160 V C 0.057 176.052 176.094 -0.165 0.000 1.048 160 V CA -0.048 62.202 62.300 -0.083 0.000 0.997 160 V CB 1.143 32.936 31.823 -0.050 0.000 0.987 160 V HN 0.606 nan 8.190 nan 0.000 0.477 161 V N 5.633 125.323 119.914 -0.373 0.000 2.555 161 V HA 0.487 4.607 4.120 0.000 0.000 0.302 161 V C -0.099 175.691 176.094 -0.506 0.000 1.038 161 V CA -1.064 60.944 62.300 -0.488 0.000 0.887 161 V CB 1.895 33.215 31.823 -0.839 0.000 0.991 161 V HN 0.801 nan 8.190 nan 0.000 0.434 162 K N 2.835 123.056 120.400 -0.299 0.000 2.182 162 K HA 0.822 5.142 4.320 0.000 0.000 0.262 162 K C -1.360 175.068 176.600 -0.286 0.000 0.957 162 K CA -0.642 55.494 56.287 -0.251 0.000 0.842 162 K CB 2.339 34.756 32.500 -0.139 0.000 1.099 162 K HN 0.453 nan 8.250 nan 0.000 0.438 163 V N 1.574 121.227 119.914 -0.434 0.000 2.735 163 V HA 0.425 4.545 4.120 0.000 0.000 0.310 163 V C -0.565 175.245 176.094 -0.474 0.000 1.061 163 V CA -0.789 61.214 62.300 -0.496 0.000 0.913 163 V CB 2.224 33.532 31.823 -0.858 0.000 1.005 163 V HN 0.783 nan 8.190 nan 0.000 0.428 164 T N 3.126 117.536 114.554 -0.239 0.000 2.879 164 T HA 0.659 5.009 4.350 0.000 0.000 0.290 164 T C -0.818 173.861 174.700 -0.035 0.000 0.993 164 T CA -0.404 61.617 62.100 -0.131 0.000 0.975 164 T CB 1.698 70.523 68.868 -0.071 0.000 0.981 164 T HN 0.401 nan 8.240 nan 0.000 0.439 165 V N 4.747 124.686 119.914 0.042 0.000 2.588 165 V HA 0.600 4.720 4.120 0.000 0.000 0.304 165 V C -0.540 175.635 176.094 0.135 0.000 1.042 165 V CA -0.810 61.588 62.300 0.163 0.000 0.877 165 V CB 1.769 33.813 31.823 0.369 0.000 0.996 165 V HN 0.801 nan 8.190 nan 0.000 0.425 166 I N 4.486 125.082 120.570 0.043 0.000 2.465 166 I HA 0.438 4.608 4.170 0.000 0.000 0.291 166 I C -1.513 174.498 176.117 -0.177 0.000 1.014 166 I CA -0.783 60.467 61.300 -0.083 0.000 1.093 166 I CB 2.068 40.023 38.000 -0.074 0.000 1.267 166 I HN 0.634 nan 8.210 nan 0.000 0.431 167 Y N 5.263 125.201 120.300 -0.602 0.000 2.345 167 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 167 Y C -0.719 174.975 175.900 -0.343 0.000 0.959 167 Y CA -1.012 56.733 58.100 -0.591 0.000 1.204 167 Y CB 1.267 39.035 38.460 -1.153 0.000 1.135 167 Y HN 0.532 nan 8.280 nan 0.000 0.477 168 D N 3.164 123.133 120.400 -0.718 0.000 2.359 168 D HA 0.160 4.800 4.640 0.000 0.000 0.230 168 D C 0.948 176.820 176.300 -0.715 0.000 1.118 168 D CA 0.251 53.943 54.000 -0.514 0.000 0.844 168 D CB 1.285 41.896 40.800 -0.316 0.000 1.059 168 D HN 0.575 nan 8.370 nan 0.000 0.493 169 S N 2.283 117.720 115.700 -0.440 0.000 2.368 169 S HA -0.234 4.236 4.470 0.000 0.000 0.225 169 S C 2.032 176.535 174.600 -0.162 0.000 1.030 169 S CA 1.286 59.342 58.200 -0.241 0.000 0.999 169 S CB -0.498 62.719 63.200 0.028 0.000 0.844 169 S HN 0.394 nan 8.310 nan 0.000 0.459 170 S N 1.889 117.510 115.700 -0.132 0.000 2.383 170 S HA -0.131 4.339 4.470 0.000 0.000 0.229 170 S C 1.961 176.502 174.600 -0.099 0.000 1.030 170 S CA 2.048 60.196 58.200 -0.087 0.000 1.002 170 S CB -1.100 62.058 63.200 -0.070 0.000 0.829 170 S HN 0.913 nan 8.310 nan 0.000 0.467 171 T N -1.789 112.677 114.554 -0.147 0.000 3.086 171 T HA 0.341 4.691 4.350 0.000 0.000 0.250 171 T C 0.436 175.050 174.700 -0.142 0.000 1.074 171 T CA -0.047 61.980 62.100 -0.123 0.000 0.988 171 T CB -0.425 68.373 68.868 -0.117 0.000 0.988 171 T HN 0.495 nan 8.240 nan 0.000 0.530 172 K N 1.294 121.561 120.400 -0.221 0.000 2.975 172 K HA -0.138 4.182 4.320 0.000 0.000 0.257 172 K C -0.655 175.856 176.600 -0.149 0.000 1.005 172 K CA 0.732 56.912 56.287 -0.177 0.000 0.738 172 K CB -2.302 30.219 32.500 0.036 0.000 1.236 172 K HN 0.478 nan 8.250 nan 0.000 0.483 173 T N 1.113 115.474 114.554 -0.322 0.000 2.795 173 T HA 0.434 4.784 4.350 0.000 0.000 0.282 173 T C -0.363 174.284 174.700 -0.088 0.000 0.980 173 T CA -0.742 61.278 62.100 -0.134 0.000 1.012 173 T CB 1.374 70.174 68.868 -0.113 0.000 0.936 173 T HN 0.162 nan 8.240 nan 0.000 0.457 174 L N 3.664 124.978 121.223 0.150 0.000 2.276 174 L HA 0.560 4.901 4.340 0.000 0.000 0.286 174 L C -0.388 176.555 176.870 0.121 0.000 1.024 174 L CA 0.097 55.080 54.840 0.239 0.000 0.826 174 L CB 0.900 43.149 42.059 0.315 0.000 1.211 174 L HN 0.550 nan 8.230 nan 0.000 0.422 175 S N 3.648 119.395 115.700 0.078 0.000 2.472 175 S HA 0.816 5.286 4.470 0.000 0.000 0.303 175 S C -0.796 173.854 174.600 0.083 0.000 1.099 175 S CA -0.604 57.631 58.200 0.057 0.000 1.077 175 S CB 1.886 65.093 63.200 0.012 0.000 1.031 175 S HN 0.379 nan 8.310 nan 0.000 0.487 176 V N 1.782 121.744 119.914 0.079 0.000 2.656 176 V HA 0.860 4.980 4.120 0.000 0.000 0.307 176 V C -0.387 175.739 176.094 0.053 0.000 1.051 176 V CA -0.759 61.594 62.300 0.088 0.000 0.893 176 V CB 1.724 33.615 31.823 0.114 0.000 0.999 176 V HN 0.983 nan 8.190 nan 0.000 0.426 177 A N 4.049 126.891 122.820 0.036 0.000 2.335 177 A HA 0.846 5.166 4.320 0.000 0.000 0.304 177 A C -1.035 176.556 177.584 0.012 0.000 1.118 177 A CA -0.508 51.543 52.037 0.023 0.000 0.757 177 A CB 1.522 20.526 19.000 0.007 0.000 1.188 177 A HN 0.694 nan 8.150 nan 0.000 0.460 178 V N 2.378 122.315 119.914 0.039 0.000 2.384 178 V HA 0.434 4.554 4.120 0.000 0.000 0.287 178 V C 0.161 176.306 176.094 0.085 0.000 1.020 178 V CA -0.356 61.971 62.300 0.045 0.000 0.850 178 V CB 1.628 33.473 31.823 0.036 0.000 0.987 178 V HN 0.847 nan 8.190 nan 0.000 0.436 179 T N 5.344 119.920 114.554 0.036 0.000 2.811 179 T HA 0.285 4.636 4.350 0.000 0.000 0.309 179 T C 0.367 175.115 174.700 0.081 0.000 1.005 179 T CA -0.368 61.760 62.100 0.047 0.000 0.955 179 T CB -0.216 68.647 68.868 -0.008 0.000 0.970 179 T HN 0.611 nan 8.240 nan 0.000 0.496 180 N N 2.304 121.094 118.700 0.150 0.000 2.317 180 N HA 0.031 4.771 4.740 0.000 0.000 0.245 180 N C 1.147 176.688 175.510 0.052 0.000 1.294 180 N CA -0.348 52.792 53.050 0.149 0.000 0.924 180 N CB 0.721 39.303 38.487 0.159 0.000 1.186 180 N HN 0.538 nan 8.380 nan 0.000 0.495 181 D N -0.059 120.354 120.400 0.020 0.000 2.123 181 D HA -0.112 4.528 4.640 0.000 0.000 0.200 181 D C 1.353 177.652 176.300 -0.001 0.000 0.976 181 D CA 1.127 55.125 54.000 -0.004 0.000 0.831 181 D CB -0.106 40.681 40.800 -0.022 0.000 0.974 181 D HN 0.705 nan 8.370 nan 0.000 0.469 182 N N -1.671 117.029 118.700 0.000 0.000 2.571 182 N HA 0.004 4.744 4.740 0.000 0.000 0.189 182 N C 1.371 176.888 175.510 0.012 0.000 1.154 182 N CA 0.745 53.796 53.050 0.002 0.000 0.907 182 N CB 0.424 38.911 38.487 -0.001 0.000 0.977 182 N HN 0.250 nan 8.380 nan 0.000 0.449 183 G N 0.334 109.146 108.800 0.020 0.000 2.313 183 G HA2 -0.241 3.719 3.960 0.000 0.000 0.215 183 G HA3 -0.241 3.719 3.960 0.000 0.000 0.215 183 G C -0.425 174.496 174.900 0.035 0.000 1.023 183 G CA 0.078 45.191 45.100 0.022 0.000 0.626 183 G HN 0.428 nan 8.290 nan 0.000 0.503 184 D N 1.459 121.886 120.400 0.045 0.000 2.378 184 D HA 0.471 5.111 4.640 0.000 0.000 0.238 184 D C 0.849 177.199 176.300 0.084 0.000 1.180 184 D CA 0.676 54.713 54.000 0.060 0.000 0.895 184 D CB 0.840 41.681 40.800 0.069 0.000 1.192 184 D HN 0.745 nan 8.370 nan 0.000 0.438 185 I N -2.329 118.290 120.570 0.082 0.000 2.562 185 I HA 0.499 4.669 4.170 0.000 0.000 0.301 185 I C -0.067 176.121 176.117 0.118 0.000 1.003 185 I CA -0.527 60.828 61.300 0.092 0.000 1.127 185 I CB 1.884 39.918 38.000 0.057 0.000 1.304 185 I HN -0.045 nan 8.210 nan 0.000 0.446 186 T N 3.425 118.065 114.554 0.144 0.000 2.824 186 T HA 0.736 5.086 4.350 0.000 0.000 0.282 186 T C -0.158 174.598 174.700 0.093 0.000 0.993 186 T CA -0.575 61.618 62.100 0.155 0.000 0.967 186 T CB 1.469 70.497 68.868 0.267 0.000 0.960 186 T HN 0.972 nan 8.240 nan 0.000 0.441 187 T N 0.550 115.150 114.554 0.077 0.000 2.916 187 T HA 0.867 5.217 4.350 0.000 0.000 0.292 187 T C -0.815 173.916 174.700 0.050 0.000 1.064 187 T CA -0.910 61.222 62.100 0.054 0.000 1.011 187 T CB 1.718 70.613 68.868 0.044 0.000 1.152 187 T HN 0.680 nan 8.240 nan 0.000 0.510 188 I N 0.275 120.871 120.570 0.043 0.000 2.753 188 I HA 0.660 4.830 4.170 0.000 0.000 0.291 188 I C -1.864 174.281 176.117 0.047 0.000 1.425 188 I CA -0.788 60.537 61.300 0.043 0.000 1.039 188 I CB 1.630 39.651 38.000 0.036 0.000 1.349 188 I HN 1.222 nan 8.210 nan 0.000 0.430 189 A N 5.264 128.110 122.820 0.044 0.000 2.475 189 A HA 0.879 5.200 4.320 0.000 0.000 0.301 189 A C -1.471 176.141 177.584 0.047 0.000 1.059 189 A CA -0.432 51.633 52.037 0.046 0.000 0.710 189 A CB 2.077 21.094 19.000 0.029 0.000 1.288 189 A HN 0.625 nan 8.150 nan 0.000 0.408 190 Q N 0.690 120.526 119.800 0.060 0.000 2.352 190 Q HA 0.497 4.837 4.340 0.000 0.000 0.270 190 Q C -1.963 174.081 176.000 0.073 0.000 1.006 190 Q CA -0.415 55.423 55.803 0.057 0.000 0.880 190 Q CB 2.018 30.792 28.738 0.060 0.000 1.392 190 Q HN 0.766 nan 8.270 nan 0.000 0.401 191 V N 3.827 123.772 119.914 0.053 0.000 2.470 191 V HA 0.454 4.574 4.120 0.000 0.000 0.276 191 V C -0.511 175.636 176.094 0.088 0.000 1.040 191 V CA -0.021 62.316 62.300 0.061 0.000 1.008 191 V CB 0.942 32.782 31.823 0.028 0.000 0.990 191 V HN 0.604 nan 8.190 nan 0.000 0.477 192 V N 4.380 124.388 119.914 0.157 0.000 2.524 192 V HA 0.296 4.416 4.120 0.000 0.000 0.297 192 V C -0.269 175.938 176.094 0.188 0.000 1.035 192 V CA -0.796 61.587 62.300 0.139 0.000 0.867 192 V CB 1.959 33.858 31.823 0.127 0.000 1.004 192 V HN 0.802 nan 8.190 nan 0.000 0.426 193 D N 4.421 124.882 120.400 0.102 0.000 2.455 193 D HA 0.208 4.848 4.640 0.000 0.000 0.234 193 D C 1.217 177.553 176.300 0.059 0.000 1.224 193 D CA 0.104 54.158 54.000 0.090 0.000 0.999 193 D CB 0.852 41.664 40.800 0.019 0.000 1.072 193 D HN 0.505 nan 8.370 nan 0.000 0.514 194 L N 2.777 124.057 121.223 0.095 0.000 2.079 194 L HA -0.191 4.149 4.340 0.000 0.000 0.210 194 L C 2.443 179.342 176.870 0.048 0.000 1.081 194 L CA 1.068 55.929 54.840 0.035 0.000 0.752 194 L CB -0.247 41.794 42.059 -0.029 0.000 0.896 194 L HN 0.328 nan 8.230 nan 0.000 0.433 195 K N 0.245 120.608 120.400 -0.062 0.000 2.147 195 K HA -0.150 4.170 4.320 0.000 0.000 0.205 195 K C 2.017 178.379 176.600 -0.396 0.000 1.049 195 K CA 1.229 57.227 56.287 -0.481 0.000 0.936 195 K CB 0.015 32.144 32.500 -0.618 0.000 0.722 195 K HN 0.291 nan 8.250 nan 0.000 0.446 196 A N 0.529 123.238 122.820 -0.185 0.000 2.072 196 A HA -0.008 4.312 4.320 0.000 0.000 0.216 196 A C 1.551 179.112 177.584 -0.038 0.000 1.156 196 A CA 0.813 52.775 52.037 -0.125 0.000 0.701 196 A CB 0.059 19.006 19.000 -0.088 0.000 0.816 196 A HN 0.097 nan 8.150 nan 0.000 0.458 197 K N -0.980 119.424 120.400 0.006 0.000 2.348 197 K HA 0.393 4.713 4.320 0.000 0.000 0.194 197 K C 0.058 176.765 176.600 0.178 0.000 1.052 197 K CA 0.330 56.649 56.287 0.053 0.000 1.004 197 K CB 0.121 32.628 32.500 0.012 0.000 0.873 197 K HN 0.412 nan 8.250 nan 0.000 0.523 198 L N 2.243 123.586 121.223 0.200 0.000 2.354 198 L HA 0.397 4.737 4.340 0.000 0.000 0.264 198 L C -2.373 174.755 176.870 0.429 0.000 1.008 198 L CA -2.310 52.675 54.840 0.242 0.000 0.819 198 L CB 2.453 44.571 42.059 0.099 0.000 1.339 198 L HN -0.137 nan 8.230 nan 0.000 0.420 199 P HA 0.012 nan 4.420 nan 0.000 0.273 199 P C 0.146 177.393 177.300 -0.088 0.000 1.250 199 P CA -0.217 63.026 63.100 0.239 0.000 0.793 199 P CB 0.925 32.658 31.700 0.055 0.000 1.011 200 E N 0.422 120.187 120.200 -0.724 0.000 2.097 200 E HA -0.185 4.165 4.350 0.000 0.000 0.196 200 E C 0.284 176.471 176.600 -0.688 0.000 1.000 200 E CA 1.170 56.663 56.400 -1.511 0.000 0.804 200 E CB 0.148 29.105 29.700 -1.239 0.000 0.740 200 E HN 0.338 nan 8.360 nan 0.000 0.454 201 R N 0.057 120.334 120.500 -0.371 0.000 2.494 201 R HA 0.357 4.697 4.340 0.000 0.000 0.305 201 R C -0.713 175.493 176.300 -0.156 0.000 0.959 201 R CA -0.525 55.452 56.100 -0.204 0.000 0.864 201 R CB 2.207 32.414 30.300 -0.155 0.000 1.159 201 R HN 0.018 nan 8.270 nan 0.000 0.446 202 V N -1.194 118.648 119.914 -0.120 0.000 3.167 202 V HA 0.647 4.767 4.120 0.000 0.000 0.310 202 V C -0.907 175.098 176.094 -0.148 0.000 1.207 202 V CA -1.144 61.047 62.300 -0.180 0.000 1.059 202 V CB 2.457 34.107 31.823 -0.288 0.000 1.079 202 V HN 0.597 nan 8.190 nan 0.000 0.446 203 K N 0.778 121.028 120.400 -0.251 0.000 2.324 203 K HA 0.676 4.996 4.320 0.000 0.000 0.253 203 K C -1.841 174.515 176.600 -0.407 0.000 0.932 203 K CA -0.329 55.846 56.287 -0.187 0.000 0.799 203 K CB 2.161 34.548 32.500 -0.189 0.000 1.154 203 K HN 0.585 nan 8.250 nan 0.000 0.425 204 F N 0.308 120.081 119.950 -0.296 0.000 2.432 204 F HA 0.653 5.180 4.527 0.000 0.000 0.329 204 F C 0.991 176.514 175.800 -0.460 0.000 1.076 204 F CA 0.063 57.813 58.000 -0.417 0.000 1.018 204 F CB 2.087 41.011 39.000 -0.126 0.000 1.201 204 F HN 0.677 nan 8.300 nan 0.000 0.489 205 G N 0.808 109.117 108.800 -0.818 0.000 2.427 205 G HA2 0.548 4.508 3.960 0.000 0.000 0.306 205 G HA3 0.548 4.508 3.960 0.000 0.000 0.306 205 G C -2.256 171.995 174.900 -1.082 0.000 1.280 205 G CA -0.763 43.803 45.100 -0.889 0.000 0.837 205 G HN 0.277 nan 8.290 nan 0.000 0.482 206 F N -0.057 119.784 119.950 -0.183 0.000 2.576 206 F HA 0.843 5.370 4.527 0.000 0.000 0.313 206 F C 0.445 176.295 175.800 0.084 0.000 1.078 206 F CA -0.763 57.211 58.000 -0.044 0.000 0.921 206 F CB 2.723 41.540 39.000 -0.305 0.000 1.232 206 F HN 0.548 nan 8.300 nan 0.000 0.459 207 S N 1.155 116.923 115.700 0.115 0.000 2.546 207 S HA 0.941 5.411 4.470 0.000 0.000 0.274 207 S C -1.488 172.975 174.600 -0.229 0.000 1.121 207 S CA -0.282 57.828 58.200 -0.149 0.000 0.887 207 S CB 1.556 64.448 63.200 -0.512 0.000 1.094 207 S HN 1.099 nan 8.310 nan 0.000 0.474 208 A N 1.858 124.500 122.820 -0.297 0.000 2.606 208 A HA 0.934 5.254 4.320 0.000 0.000 0.293 208 A C -0.630 176.708 177.584 -0.409 0.000 1.082 208 A CA -0.352 51.398 52.037 -0.478 0.000 0.685 208 A CB 1.446 19.985 19.000 -0.769 0.000 1.284 208 A HN 1.685 nan 8.150 nan 0.000 0.408 209 S N -0.645 114.807 115.700 -0.413 0.000 2.671 209 S HA 0.959 5.429 4.470 0.000 0.000 0.277 209 S C -0.165 174.373 174.600 -0.103 0.000 1.165 209 S CA -0.205 57.865 58.200 -0.217 0.000 0.822 209 S CB 1.340 64.435 63.200 -0.174 0.000 1.150 209 S HN 2.321 nan 8.310 nan 0.000 0.479 210 G N -0.124 108.642 108.800 -0.056 0.000 2.727 210 G HA2 0.750 4.710 3.960 0.000 0.000 0.289 210 G HA3 0.750 4.710 3.960 0.000 0.000 0.289 210 G C -0.618 174.249 174.900 -0.056 0.000 1.418 210 G CA -0.140 44.947 45.100 -0.021 0.000 0.818 210 G HN 1.488 nan 8.290 nan 0.000 0.486 211 S N -1.287 114.375 115.700 -0.063 0.000 3.137 211 S HA 0.527 4.997 4.470 0.000 0.000 0.292 211 S C 1.323 175.897 174.600 -0.043 0.000 1.041 211 S CA -0.442 57.723 58.200 -0.059 0.000 0.956 211 S CB 0.582 63.736 63.200 -0.078 0.000 1.360 211 S HN 0.595 nan 8.310 nan 0.000 0.690 212 L N 0.345 121.560 121.223 -0.012 0.000 1.988 212 L HA 0.175 4.515 4.340 0.000 0.000 0.207 212 L C 2.101 179.044 176.870 0.123 0.000 1.071 212 L CA 2.063 56.922 54.840 0.032 0.000 0.744 212 L CB -0.974 41.107 42.059 0.037 0.000 0.893 212 L HN 0.931 nan 8.230 nan 0.000 0.433 213 G N -1.517 107.357 108.800 0.124 0.000 3.088 213 G HA2 0.138 4.098 3.960 0.000 0.000 0.217 213 G HA3 0.138 4.098 3.960 0.000 0.000 0.217 213 G C 0.556 175.591 174.900 0.225 0.000 1.159 213 G CA 0.402 45.648 45.100 0.243 0.000 0.760 213 G HN 0.459 nan 8.290 nan 0.000 0.550 214 G N 0.573 109.413 108.800 0.066 0.000 2.468 214 G HA2 0.632 4.592 3.960 0.000 0.000 0.320 214 G HA3 0.632 4.592 3.960 0.000 0.000 0.320 214 G C -0.485 174.415 174.900 -0.001 0.000 1.137 214 G CA -0.663 44.447 45.100 0.018 0.000 0.984 214 G HN 0.250 nan 8.290 nan 0.000 0.462 215 R N 1.430 121.942 120.500 0.021 0.000 2.668 215 R HA 0.622 4.962 4.340 0.000 0.000 0.272 215 R C -0.851 175.428 176.300 -0.035 0.000 1.019 215 R CA -0.920 55.143 56.100 -0.062 0.000 0.894 215 R CB 2.412 32.530 30.300 -0.304 0.000 1.228 215 R HN 0.759 nan 8.270 nan 0.000 0.460 216 Q N 1.176 120.911 119.800 -0.108 0.000 2.756 216 Q HA 0.412 4.752 4.340 0.000 0.000 0.295 216 Q C -1.290 174.514 176.000 -0.328 0.000 0.903 216 Q CA -0.969 54.719 55.803 -0.193 0.000 0.768 216 Q CB 1.171 29.776 28.738 -0.222 0.000 1.472 216 Q HN 0.487 nan 8.270 nan 0.000 0.416 217 I N 1.925 122.349 120.570 -0.243 0.000 2.416 217 I HA 0.210 4.380 4.170 0.000 0.000 0.288 217 I C -0.727 175.229 176.117 -0.268 0.000 1.051 217 I CA -0.282 60.914 61.300 -0.174 0.000 1.375 217 I CB 0.256 38.218 38.000 -0.063 0.000 1.407 217 I HN 0.513 nan 8.210 nan 0.000 0.516 218 H N 6.727 125.799 119.070 0.003 0.000 2.685 218 H HA 0.558 5.114 4.556 0.000 0.000 0.307 218 H C -0.839 174.479 175.328 -0.018 0.000 1.017 218 H CA -0.437 55.604 56.048 -0.011 0.000 1.237 218 H CB 0.933 30.666 29.762 -0.049 0.000 1.409 218 H HN 0.393 nan 8.280 nan 0.000 0.488 219 L N 3.871 125.161 121.223 0.111 0.000 2.346 219 L HA 0.464 4.804 4.340 0.000 0.000 0.274 219 L C -0.619 176.284 176.870 0.055 0.000 1.007 219 L CA -0.964 53.921 54.840 0.074 0.000 0.818 219 L CB 1.879 43.990 42.059 0.088 0.000 1.284 219 L HN 0.504 nan 8.230 nan 0.000 0.424 220 I N 2.648 123.202 120.570 -0.027 0.000 2.355 220 I HA 0.341 4.511 4.170 0.000 0.000 0.288 220 I C 0.763 176.981 176.117 0.168 0.000 0.999 220 I CA -0.110 61.130 61.300 -0.099 0.000 1.163 220 I CB 1.536 39.267 38.000 -0.449 0.000 1.316 220 I HN 0.711 nan 8.210 nan 0.000 0.454 221 R N 2.965 123.600 120.500 0.225 0.000 2.146 221 R HA 0.143 4.483 4.340 0.000 0.000 0.206 221 R C 0.349 176.837 176.300 0.314 0.000 1.049 221 R CA 0.465 56.724 56.100 0.266 0.000 1.029 221 R CB 0.384 30.774 30.300 0.150 0.000 0.949 221 R HN 0.781 nan 8.270 nan 0.000 0.471 222 S N -1.717 114.194 115.700 0.352 0.000 2.656 222 S HA 0.531 5.001 4.470 0.000 0.000 0.273 222 S C -2.100 172.876 174.600 0.627 0.000 1.168 222 S CA -0.959 57.447 58.200 0.343 0.000 0.817 222 S CB 2.133 65.456 63.200 0.203 0.000 1.146 222 S HN 0.266 nan 8.310 nan 0.000 0.475 223 W N 1.779 123.337 121.300 0.430 0.000 4.117 223 W HA 0.558 5.218 4.660 0.000 0.000 0.297 223 W C -1.475 175.333 176.519 0.480 0.000 1.208 223 W CA -0.304 57.385 57.345 0.574 0.000 1.327 223 W CB 0.963 30.919 29.460 0.828 0.000 1.178 223 W HN 1.202 nan 8.180 nan 0.000 0.457 224 S N 4.613 120.528 115.700 0.359 0.000 2.537 224 S HA 0.909 5.379 4.470 0.000 0.000 0.301 224 S C -1.390 173.053 174.600 -0.263 0.000 1.092 224 S CA -0.533 57.634 58.200 -0.055 0.000 1.048 224 S CB 2.667 65.860 63.200 -0.012 0.000 1.053 224 S HN 0.722 nan 8.310 nan 0.000 0.501 225 F N 0.551 119.944 119.950 -0.929 0.000 2.628 225 F HA 0.647 5.174 4.527 0.000 0.000 0.309 225 F C -1.401 173.909 175.800 -0.817 0.000 1.108 225 F CA -0.043 57.358 58.000 -0.998 0.000 0.971 225 F CB 1.998 39.932 39.000 -1.777 0.000 1.279 225 F HN 0.749 nan 8.300 nan 0.000 0.441 226 T N 3.447 117.417 114.554 -0.974 0.000 3.071 226 T HA 0.570 4.920 4.350 0.000 0.000 0.311 226 T C -1.410 172.876 174.700 -0.690 0.000 1.042 226 T CA -0.791 60.956 62.100 -0.588 0.000 1.028 226 T CB 1.443 70.121 68.868 -0.317 0.000 1.068 226 T HN 0.713 nan 8.240 nan 0.000 0.451 227 S N 1.705 117.191 115.700 -0.357 0.000 2.542 227 S HA 0.877 5.347 4.470 0.000 0.000 0.293 227 S C -0.847 173.767 174.600 0.023 0.000 1.089 227 S CA -0.780 57.353 58.200 -0.112 0.000 0.961 227 S CB 2.086 65.334 63.200 0.080 0.000 1.062 227 S HN 0.507 nan 8.310 nan 0.000 0.483 228 T N 2.810 117.404 114.554 0.067 0.000 2.937 228 T HA 0.491 4.841 4.350 0.000 0.000 0.297 228 T C -1.387 173.373 174.700 0.101 0.000 0.991 228 T CA -0.434 61.705 62.100 0.065 0.000 0.990 228 T CB 1.133 70.017 68.868 0.026 0.000 0.991 228 T HN 0.690 nan 8.240 nan 0.000 0.440 229 L N 5.028 126.314 121.223 0.105 0.000 2.287 229 L HA 0.631 4.971 4.340 0.000 0.000 0.287 229 L C -0.626 176.295 176.870 0.086 0.000 1.022 229 L CA -0.573 54.338 54.840 0.118 0.000 0.814 229 L CB 0.483 42.622 42.059 0.133 0.000 1.217 229 L HN 0.643 nan 8.230 nan 0.000 0.420 230 I N 4.430 125.048 120.570 0.081 0.000 2.533 230 I HA 0.172 4.342 4.170 0.000 0.000 0.284 230 I C 0.212 176.367 176.117 0.064 0.000 1.109 230 I CA 0.037 61.373 61.300 0.060 0.000 1.412 230 I CB 0.841 38.871 38.000 0.050 0.000 1.396 230 I HN 0.717 nan 8.210 nan 0.000 0.543 231 T N 1.667 116.252 114.554 0.052 0.000 2.809 231 T HA 0.564 4.914 4.350 0.000 0.000 0.296 231 T C -0.187 174.536 174.700 0.040 0.000 1.015 231 T CA -0.674 61.456 62.100 0.050 0.000 0.954 231 T CB 1.256 70.151 68.868 0.045 0.000 0.950 231 T HN 0.500 nan 8.240 nan 0.000 0.450 232 T N 0.000 114.578 114.554 0.041 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.886 68.868 0.030 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658