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 2dvb_1_A 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 2.034 122.259 120.200 0.042 0.000 2.081 2 E HA 0.591 4.941 4.350 0.000 0.000 0.276 2 E C -0.587 176.047 176.600 0.057 0.000 0.950 2 E CA -0.062 56.367 56.400 0.048 0.000 0.776 2 E CB 0.874 30.607 29.700 0.055 0.000 1.094 2 E HN 0.514 nan 8.360 nan 0.000 0.402 3 T N 3.045 117.627 114.554 0.047 0.000 2.863 3 T HA 0.417 4.767 4.350 0.000 0.000 0.285 3 T C -0.948 173.788 174.700 0.059 0.000 1.009 3 T CA -0.571 61.555 62.100 0.043 0.000 0.989 3 T CB 1.546 70.420 68.868 0.010 0.000 1.004 3 T HN 0.212 nan 8.240 nan 0.000 0.455 4 V N 3.503 123.465 119.914 0.080 0.000 2.443 4 V HA 0.702 4.823 4.120 0.000 0.000 0.293 4 V C -0.394 175.735 176.094 0.059 0.000 1.021 4 V CA -0.775 61.594 62.300 0.116 0.000 0.848 4 V CB 1.450 33.392 31.823 0.199 0.000 0.998 4 V HN 1.066 nan 8.190 nan 0.000 0.424 5 S N 4.913 120.609 115.700 -0.006 0.000 2.548 5 S HA 0.941 5.411 4.470 0.000 0.000 0.276 5 S C -0.998 173.527 174.600 -0.126 0.000 1.129 5 S CA -0.715 57.393 58.200 -0.154 0.000 0.931 5 S CB 2.119 65.230 63.200 -0.148 0.000 1.068 5 S HN 0.889 nan 8.310 nan 0.000 0.480 6 F N -0.564 119.235 119.950 -0.252 0.000 2.662 6 F HA 0.886 5.413 4.527 0.000 0.000 0.312 6 F C -1.215 174.358 175.800 -0.377 0.000 1.113 6 F CA -1.121 56.652 58.000 -0.378 0.000 0.951 6 F CB 1.383 40.051 39.000 -0.553 0.000 1.344 6 F HN 0.673 nan 8.300 nan 0.000 0.462 7 N N 0.814 119.421 118.700 -0.154 0.000 2.572 7 N HA 0.449 5.189 4.740 0.000 0.000 0.287 7 N C -2.413 172.972 175.510 -0.208 0.000 1.136 7 N CA -0.360 52.620 53.050 -0.117 0.000 0.900 7 N CB 0.935 39.360 38.487 -0.103 0.000 1.484 7 N HN 0.602 nan 8.380 nan 0.000 0.526 8 F N 2.405 122.427 119.950 0.120 0.000 2.385 8 F HA 0.445 4.972 4.527 0.000 0.000 0.360 8 F C 1.376 177.084 175.800 -0.154 0.000 1.122 8 F CA -0.747 57.213 58.000 -0.067 0.000 1.090 8 F CB 1.363 40.308 39.000 -0.092 0.000 1.150 8 F HN 0.476 nan 8.300 nan 0.000 0.472 9 N N 1.022 119.703 118.700 -0.032 0.000 2.325 9 N HA 0.030 4.770 4.740 0.000 0.000 0.182 9 N C 0.038 175.473 175.510 -0.125 0.000 1.088 9 N CA 0.382 53.408 53.050 -0.040 0.000 0.879 9 N CB 0.530 39.005 38.487 -0.021 0.000 0.983 9 N HN 0.596 nan 8.380 nan 0.000 0.471 10 S N -0.893 114.631 115.700 -0.294 0.000 2.655 10 S HA 0.660 5.130 4.470 0.000 0.000 0.266 10 S C -1.492 172.774 174.600 -0.557 0.000 1.149 10 S CA -0.911 57.093 58.200 -0.327 0.000 0.818 10 S CB 1.172 64.341 63.200 -0.053 0.000 1.130 10 S HN -0.056 nan 8.310 nan 0.000 0.476 11 F N 0.729 120.787 119.950 0.180 0.000 2.664 11 F HA 0.874 5.402 4.527 0.000 0.000 0.329 11 F C 0.111 176.005 175.800 0.156 0.000 1.090 11 F CA -0.287 57.825 58.000 0.186 0.000 0.978 11 F CB 2.304 41.395 39.000 0.152 0.000 1.378 11 F HN 0.976 nan 8.300 nan 0.000 0.495 12 S N -1.584 114.354 115.700 0.398 0.000 2.533 12 S HA 0.280 4.750 4.470 0.000 0.000 0.271 12 S C -0.018 174.728 174.600 0.243 0.000 1.143 12 S CA -0.810 57.534 58.200 0.240 0.000 0.891 12 S CB 1.613 64.921 63.200 0.180 0.000 1.105 12 S HN 0.815 nan 8.310 nan 0.000 0.468 13 E N 1.750 121.995 120.200 0.076 0.000 2.209 13 E HA -0.073 4.277 4.350 0.000 0.000 0.196 13 E C 1.372 178.051 176.600 0.131 0.000 0.993 13 E CA 1.312 57.684 56.400 -0.046 0.000 0.819 13 E CB -0.619 28.980 29.700 -0.168 0.000 0.745 13 E HN 0.795 nan 8.360 nan 0.000 0.477 14 G N 1.172 110.050 108.800 0.129 0.000 2.985 14 G HA2 -0.122 3.838 3.960 0.000 0.000 0.209 14 G HA3 -0.122 3.838 3.960 0.000 0.000 0.209 14 G C 0.235 175.226 174.900 0.152 0.000 1.165 14 G CA -0.401 44.773 45.100 0.124 0.000 0.776 14 G HN 0.269 nan 8.290 nan 0.000 0.541 15 N N 1.484 120.312 118.700 0.214 0.000 2.406 15 N HA 0.116 4.856 4.740 0.000 0.000 0.265 15 N C -0.793 174.803 175.510 0.145 0.000 1.203 15 N CA -1.304 51.866 53.050 0.200 0.000 0.945 15 N CB 1.472 40.133 38.487 0.290 0.000 1.165 15 N HN -0.038 nan 8.380 nan 0.000 0.485 16 P HA -0.154 nan 4.420 nan 0.000 0.221 16 P C 0.562 177.837 177.300 -0.041 0.000 1.145 16 P CA 0.811 63.923 63.100 0.020 0.000 0.795 16 P CB 0.148 31.854 31.700 0.010 0.000 0.775 17 A N -0.576 122.246 122.820 0.004 0.000 2.239 17 A HA 0.096 4.416 4.320 0.000 0.000 0.209 17 A C 1.212 178.712 177.584 -0.140 0.000 1.171 17 A CA 0.340 52.341 52.037 -0.059 0.000 0.768 17 A CB -0.851 18.245 19.000 0.159 0.000 0.790 17 A HN 0.215 nan 8.150 nan 0.000 0.478 18 I N 0.020 120.481 120.570 -0.182 0.000 2.436 18 I HA 0.211 4.381 4.170 0.000 0.000 0.289 18 I C -0.877 174.882 176.117 -0.596 0.000 1.010 18 I CA -0.514 60.519 61.300 -0.445 0.000 1.098 18 I CB 1.941 39.562 38.000 -0.631 0.000 1.266 18 I HN 0.102 nan 8.210 nan 0.000 0.434 19 N N 5.809 124.178 118.700 -0.551 0.000 2.425 19 N HA 0.479 5.220 4.740 0.000 0.000 0.268 19 N C -1.365 173.851 175.510 -0.491 0.000 0.991 19 N CA -0.530 52.285 53.050 -0.391 0.000 0.931 19 N CB 1.107 39.457 38.487 -0.229 0.000 1.130 19 N HN 0.293 nan 8.380 nan 0.000 0.493 20 F N 1.490 121.402 119.950 -0.062 0.000 2.420 20 F HA 0.345 4.872 4.527 0.000 0.000 0.342 20 F C 0.570 176.339 175.800 -0.051 0.000 1.113 20 F CA -0.567 57.395 58.000 -0.063 0.000 1.059 20 F CB 1.216 40.179 39.000 -0.061 0.000 1.128 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 Q N 1.685 121.552 119.800 0.111 0.000 2.356 21 Q HA 0.624 4.964 4.340 0.000 0.000 0.270 21 Q C 0.342 176.360 176.000 0.029 0.000 1.058 21 Q CA -0.649 55.181 55.803 0.046 0.000 0.802 21 Q CB 2.565 31.307 28.738 0.007 0.000 1.303 21 Q HN 0.934 nan 8.270 nan 0.000 0.444 22 G N 2.278 111.082 108.800 0.007 0.000 2.539 22 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 22 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 22 G C -0.224 174.669 174.900 -0.012 0.000 1.233 22 G CA 0.015 45.106 45.100 -0.013 0.000 0.936 22 G HN 0.749 nan 8.290 nan 0.000 0.571 23 D N 0.735 121.121 120.400 -0.024 0.000 2.338 23 D HA 0.197 4.837 4.640 0.000 0.000 0.239 23 D C 1.371 177.654 176.300 -0.028 0.000 1.095 23 D CA 0.443 54.426 54.000 -0.029 0.000 0.888 23 D CB -0.039 40.741 40.800 -0.034 0.000 0.899 23 D HN 0.399 nan 8.370 nan 0.000 0.525 24 V N 0.690 120.599 119.914 -0.009 0.000 2.788 24 V HA 0.077 4.197 4.120 0.000 0.000 0.307 24 V C 0.888 176.930 176.094 -0.086 0.000 1.069 24 V CA 0.603 62.901 62.300 -0.002 0.000 1.173 24 V CB 1.220 33.113 31.823 0.117 0.000 0.925 24 V HN 0.075 nan 8.190 nan 0.000 0.492 25 T N 3.420 117.914 114.554 -0.099 0.000 2.864 25 T HA 0.600 4.951 4.350 0.000 0.000 0.299 25 T C -1.281 173.334 174.700 -0.141 0.000 1.166 25 T CA -0.395 61.612 62.100 -0.155 0.000 1.007 25 T CB 1.815 70.629 68.868 -0.092 0.000 1.219 25 T HN 0.358 nan 8.240 nan 0.000 0.506 26 V N 4.492 124.311 119.914 -0.157 0.000 2.384 26 V HA 0.494 4.614 4.120 0.000 0.000 0.287 26 V C 0.127 176.210 176.094 -0.017 0.000 1.020 26 V CA -0.784 61.475 62.300 -0.067 0.000 0.850 26 V CB 1.285 33.063 31.823 -0.076 0.000 0.987 26 V HN 0.730 nan 8.190 nan 0.000 0.436 27 L N 3.498 124.737 121.223 0.026 0.000 2.453 27 L HA 0.252 4.592 4.340 0.000 0.000 0.261 27 L C 1.849 178.744 176.870 0.043 0.000 1.179 27 L CA -0.064 54.794 54.840 0.030 0.000 0.813 27 L CB 1.201 43.285 42.059 0.041 0.000 1.110 27 L HN 0.844 nan 8.230 nan 0.000 0.466 28 S N 0.146 115.864 115.700 0.031 0.000 2.465 28 S HA -0.169 4.301 4.470 0.000 0.000 0.241 28 S C 1.160 175.788 174.600 0.045 0.000 1.000 28 S CA 1.162 59.382 58.200 0.033 0.000 0.964 28 S CB -0.563 62.650 63.200 0.023 0.000 0.763 28 S HN 0.870 nan 8.310 nan 0.000 0.512 29 N N 1.038 119.771 118.700 0.054 0.000 2.336 29 N HA 0.238 4.978 4.740 0.000 0.000 0.189 29 N C 1.254 176.814 175.510 0.084 0.000 1.113 29 N CA 0.664 53.750 53.050 0.059 0.000 0.858 29 N CB -0.388 38.131 38.487 0.054 0.000 0.970 29 N HN 0.599 nan 8.380 nan 0.000 0.471 30 G N -0.226 108.640 108.800 0.110 0.000 2.217 30 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 30 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 30 G C -0.299 174.772 174.900 0.285 0.000 0.990 30 G CA -0.101 45.101 45.100 0.170 0.000 0.627 30 G HN 0.535 nan 8.290 nan 0.000 0.522 31 N N 0.252 119.080 118.700 0.212 0.000 2.508 31 N HA 0.462 5.202 4.740 0.000 0.000 0.264 31 N C 0.072 175.688 175.510 0.177 0.000 1.216 31 N CA -0.095 53.094 53.050 0.232 0.000 0.943 31 N CB 0.846 39.415 38.487 0.137 0.000 1.113 31 N HN 0.272 nan 8.380 nan 0.000 0.447 32 I N 1.490 122.127 120.570 0.112 0.000 2.385 32 I HA 0.089 4.259 4.170 0.000 0.000 0.294 32 I C 0.180 176.292 176.117 -0.008 0.000 0.988 32 I CA -0.241 61.043 61.300 -0.027 0.000 1.265 32 I CB 1.329 39.180 38.000 -0.248 0.000 1.388 32 I HN 0.408 nan 8.210 nan 0.000 0.480 33 Q N 5.905 125.702 119.800 -0.006 0.000 2.341 33 Q HA 0.361 4.701 4.340 0.000 0.000 0.268 33 Q C 0.083 176.087 176.000 0.006 0.000 1.013 33 Q CA -0.510 55.300 55.803 0.011 0.000 0.798 33 Q CB 1.574 30.316 28.738 0.008 0.000 1.253 33 Q HN 0.731 nan 8.270 nan 0.000 0.457 34 L N 1.863 123.099 121.223 0.023 0.000 2.179 34 L HA 0.035 4.375 4.340 0.000 0.000 0.208 34 L C 1.100 177.974 176.870 0.007 0.000 1.096 34 L CA 0.835 55.676 54.840 0.003 0.000 0.779 34 L CB -0.113 41.924 42.059 -0.037 0.000 0.922 34 L HN 0.611 nan 8.230 nan 0.000 0.443 35 T N -3.255 111.334 114.554 0.059 0.000 2.912 35 T HA 0.272 4.622 4.350 0.000 0.000 0.288 35 T C -0.254 174.450 174.700 0.007 0.000 1.030 35 T CA -0.813 61.312 62.100 0.041 0.000 1.020 35 T CB 2.111 71.052 68.868 0.122 0.000 1.056 35 T HN -0.075 nan 8.240 nan 0.000 0.480 36 N N 2.057 120.743 118.700 -0.024 0.000 2.408 36 N HA 0.095 4.835 4.740 0.000 0.000 0.257 36 N C 0.646 176.114 175.510 -0.070 0.000 1.064 36 N CA -0.647 52.378 53.050 -0.041 0.000 0.952 36 N CB 0.787 39.248 38.487 -0.044 0.000 1.093 36 N HN 0.444 nan 8.380 nan 0.000 0.490 37 L N 3.409 124.587 121.223 -0.074 0.000 2.265 37 L HA -0.021 4.319 4.340 0.000 0.000 0.215 37 L C 1.541 178.314 176.870 -0.162 0.000 1.117 37 L CA 1.078 55.842 54.840 -0.126 0.000 0.782 37 L CB -0.715 41.300 42.059 -0.074 0.000 0.914 37 L HN 0.608 nan 8.230 nan 0.000 0.441 38 N N -0.781 117.865 118.700 -0.090 0.000 2.236 38 N HA 0.036 4.776 4.740 0.000 0.000 0.196 38 N C 0.344 175.817 175.510 -0.060 0.000 1.114 38 N CA 0.152 53.166 53.050 -0.059 0.000 0.859 38 N CB 0.777 39.255 38.487 -0.016 0.000 0.982 38 N HN 0.340 nan 8.380 nan 0.000 0.493 39 K N 0.912 121.264 120.400 -0.079 0.000 2.130 39 K HA 0.365 4.685 4.320 0.000 0.000 0.268 39 K C -0.297 176.255 176.600 -0.079 0.000 0.983 39 K CA -0.507 55.743 56.287 -0.062 0.000 0.893 39 K CB 2.457 34.925 32.500 -0.052 0.000 1.066 39 K HN -0.265 nan 8.250 nan 0.000 0.450 40 V N 3.263 123.146 119.914 -0.051 0.000 2.686 40 V HA -0.020 4.101 4.120 0.000 0.000 0.295 40 V C 0.457 176.522 176.094 -0.049 0.000 1.055 40 V CA -0.029 62.243 62.300 -0.046 0.000 1.050 40 V CB 0.469 32.281 31.823 -0.019 0.000 0.984 40 V HN 0.937 nan 8.190 nan 0.000 0.482 41 N N 1.847 120.515 118.700 -0.054 0.000 2.716 41 N HA -0.181 4.559 4.740 0.000 0.000 0.250 41 N C 0.332 175.807 175.510 -0.057 0.000 1.033 41 N CA 0.510 53.529 53.050 -0.051 0.000 0.727 41 N CB -0.364 38.099 38.487 -0.039 0.000 0.950 41 N HN 0.712 nan 8.380 nan 0.000 0.541 42 S N 0.039 115.700 115.700 -0.064 0.000 2.568 42 S HA 0.355 4.825 4.470 0.000 0.000 0.282 42 S C 0.046 174.605 174.600 -0.068 0.000 1.338 42 S CA -0.180 57.983 58.200 -0.061 0.000 1.045 42 S CB 0.790 63.954 63.200 -0.059 0.000 0.873 42 S HN 0.185 nan 8.310 nan 0.000 0.516 43 V N 3.206 123.078 119.914 -0.069 0.000 2.711 43 V HA 0.723 4.844 4.120 0.000 0.000 0.304 43 V C 0.340 176.390 176.094 -0.075 0.000 1.097 43 V CA -0.358 61.888 62.300 -0.091 0.000 0.906 43 V CB 1.777 33.538 31.823 -0.103 0.000 1.015 43 V HN 1.070 nan 8.190 nan 0.000 0.427 44 G N 4.070 112.821 108.800 -0.082 0.000 2.662 44 G HA2 0.827 4.787 3.960 0.000 0.000 0.302 44 G HA3 0.827 4.787 3.960 0.000 0.000 0.302 44 G C -1.234 173.639 174.900 -0.045 0.000 1.389 44 G CA -0.792 44.281 45.100 -0.046 0.000 0.998 44 G HN 0.593 nan 8.290 nan 0.000 0.502 45 R N 0.405 120.903 120.500 -0.003 0.000 2.698 45 R HA 0.727 5.067 4.340 0.000 0.000 0.275 45 R C -1.836 174.481 176.300 0.029 0.000 1.001 45 R CA -0.904 55.214 56.100 0.029 0.000 0.896 45 R CB 2.791 33.115 30.300 0.041 0.000 1.218 45 R HN 0.425 nan 8.270 nan 0.000 0.462 46 V N 3.834 123.746 119.914 -0.004 0.000 2.735 46 V HA 0.644 4.764 4.120 0.000 0.000 0.310 46 V C -1.259 174.719 176.094 -0.194 0.000 1.061 46 V CA -0.718 61.495 62.300 -0.145 0.000 0.913 46 V CB 2.043 33.756 31.823 -0.183 0.000 1.005 46 V HN 0.548 nan 8.190 nan 0.000 0.428 47 L N 4.950 126.024 121.223 -0.249 0.000 2.409 47 L HA 0.480 4.820 4.340 0.000 0.000 0.262 47 L C -1.355 175.453 176.870 -0.103 0.000 0.992 47 L CA -0.973 53.757 54.840 -0.183 0.000 0.817 47 L CB 2.194 44.137 42.059 -0.193 0.000 1.350 47 L HN 0.710 nan 8.230 nan 0.000 0.411 48 Y N 1.577 121.837 120.300 -0.067 0.000 2.537 48 Y HA 0.181 4.731 4.550 0.000 0.000 0.339 48 Y C 1.099 176.890 175.900 -0.181 0.000 1.066 48 Y CA -0.075 57.911 58.100 -0.190 0.000 1.357 48 Y CB 1.362 39.626 38.460 -0.328 0.000 1.175 48 Y HN 0.713 nan 8.280 nan 0.000 0.525 49 A N 6.517 128.998 122.820 -0.565 0.000 2.032 49 A HA -0.204 4.117 4.320 0.000 0.000 0.221 49 A C 1.295 178.581 177.584 -0.496 0.000 1.165 49 A CA 1.294 53.053 52.037 -0.464 0.000 0.645 49 A CB -0.566 18.212 19.000 -0.371 0.000 0.807 49 A HN 0.811 nan 8.150 nan 0.000 0.453 50 M N 1.596 120.677 119.600 -0.865 0.000 2.146 50 M HA 0.287 4.767 4.480 0.000 0.000 0.357 50 M C -2.503 173.699 176.300 -0.164 0.000 1.261 50 M CA -2.500 52.507 55.300 -0.489 0.000 1.106 50 M CB 1.380 33.682 32.600 -0.497 0.000 1.612 50 M HN -0.027 nan 8.290 nan 0.000 0.470 51 P HA 0.129 nan 4.420 nan 0.000 0.271 51 P C -1.237 176.110 177.300 0.079 0.000 1.216 51 P CA -0.271 62.825 63.100 -0.007 0.000 0.776 51 P CB 0.868 32.544 31.700 -0.040 0.000 0.881 52 V N 4.154 124.156 119.914 0.146 0.000 2.513 52 V HA 0.366 4.486 4.120 0.000 0.000 0.299 52 V C 0.874 177.058 176.094 0.151 0.000 1.035 52 V CA -0.801 61.625 62.300 0.210 0.000 0.889 52 V CB 1.692 33.739 31.823 0.375 0.000 0.988 52 V HN 0.515 nan 8.190 nan 0.000 0.440 53 R N 4.155 124.726 120.500 0.119 0.000 2.235 53 R HA 0.343 4.683 4.340 0.000 0.000 0.338 53 R C 0.870 177.249 176.300 0.132 0.000 1.087 53 R CA -0.231 55.897 56.100 0.046 0.000 0.948 53 R CB 0.389 30.694 30.300 0.009 0.000 1.099 53 R HN 0.878 nan 8.270 nan 0.000 0.483 54 I N 2.148 122.817 120.570 0.166 0.000 3.226 54 I HA 0.264 4.434 4.170 0.000 0.000 0.277 54 I C -0.004 176.356 176.117 0.405 0.000 1.243 54 I CA -0.310 61.189 61.300 0.331 0.000 1.459 54 I CB 0.052 38.300 38.000 0.414 0.000 1.093 54 I HN 0.362 nan 8.210 nan 0.000 0.453 55 W N 0.519 121.890 121.300 0.118 0.000 3.363 55 W HA 0.598 5.258 4.660 0.000 0.000 0.306 55 W C -1.514 175.050 176.519 0.075 0.000 1.253 55 W CA -1.301 56.104 57.345 0.099 0.000 1.195 55 W CB 0.637 30.152 29.460 0.093 0.000 1.366 55 W HN -0.230 nan 8.180 nan 0.000 0.551 56 S N 1.180 117.036 115.700 0.261 0.000 2.480 56 S HA 0.300 4.771 4.470 0.000 0.000 0.286 56 S C 1.089 175.814 174.600 0.208 0.000 1.180 56 S CA 0.233 58.491 58.200 0.097 0.000 1.075 56 S CB 1.163 64.424 63.200 0.103 0.000 0.996 56 S HN 0.517 nan 8.310 nan 0.000 0.487 57 S N 3.989 119.700 115.700 0.019 0.000 2.527 57 S HA 0.129 4.599 4.470 0.000 0.000 0.222 57 S C 1.512 176.185 174.600 0.121 0.000 0.985 57 S CA 0.307 58.592 58.200 0.142 0.000 0.921 57 S CB -0.090 63.106 63.200 -0.005 0.000 0.772 57 S HN 0.794 nan 8.310 nan 0.000 0.529 58 A N 1.877 124.744 122.820 0.079 0.000 1.997 58 A HA 0.194 4.515 4.320 0.000 0.000 0.212 58 A C 2.273 179.904 177.584 0.078 0.000 1.178 58 A CA 1.154 53.229 52.037 0.064 0.000 0.698 58 A CB -0.563 18.459 19.000 0.036 0.000 0.842 58 A HN 0.663 nan 8.150 nan 0.000 0.458 59 T N -6.181 108.432 114.554 0.099 0.000 2.959 59 T HA 0.426 4.776 4.350 0.000 0.000 0.254 59 T C 1.481 176.252 174.700 0.118 0.000 1.003 59 T CA 1.139 63.296 62.100 0.094 0.000 0.950 59 T CB 0.460 69.378 68.868 0.083 0.000 1.090 59 T HN 1.611 nan 8.240 nan 0.000 0.503 60 G N 1.908 110.816 108.800 0.179 0.000 2.205 60 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 60 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 60 G C -0.024 174.988 174.900 0.188 0.000 0.980 60 G CA 0.032 45.245 45.100 0.189 0.000 0.632 60 G HN 0.697 nan 8.290 nan 0.000 0.533 61 N N -0.180 118.629 118.700 0.182 0.000 2.441 61 N HA 0.377 5.117 4.740 0.000 0.000 0.251 61 N C -0.166 175.494 175.510 0.249 0.000 1.242 61 N CA 0.346 53.497 53.050 0.170 0.000 0.898 61 N CB 1.122 39.690 38.487 0.135 0.000 1.100 61 N HN 0.129 nan 8.380 nan 0.000 0.443 62 V N 1.215 121.261 119.914 0.220 0.000 2.604 62 V HA 0.535 4.655 4.120 0.000 0.000 0.305 62 V C 0.178 176.433 176.094 0.268 0.000 1.043 62 V CA -0.905 61.570 62.300 0.292 0.000 0.888 62 V CB 1.552 33.530 31.823 0.258 0.000 0.995 62 V HN 0.769 nan 8.190 nan 0.000 0.429 63 A N 3.154 126.165 122.820 0.319 0.000 2.332 63 A HA 0.714 5.034 4.320 0.000 0.000 0.258 63 A C 0.338 178.122 177.584 0.334 0.000 1.087 63 A CA -0.093 52.116 52.037 0.287 0.000 0.802 63 A CB 0.541 19.728 19.000 0.311 0.000 1.042 63 A HN 0.747 nan 8.150 nan 0.000 0.489 64 S N -0.529 115.305 115.700 0.224 0.000 2.578 64 S HA 0.828 5.298 4.470 0.000 0.000 0.301 64 S C -0.928 173.770 174.600 0.163 0.000 1.091 64 S CA -0.271 58.016 58.200 0.145 0.000 1.032 64 S CB 0.943 64.150 63.200 0.010 0.000 1.064 64 S HN 0.931 nan 8.310 nan 0.000 0.508 65 F N 0.775 120.765 119.950 0.065 0.000 2.654 65 F HA 0.828 5.355 4.527 0.000 0.000 0.308 65 F C -1.877 173.817 175.800 -0.176 0.000 1.108 65 F CA -1.462 56.427 58.000 -0.184 0.000 0.957 65 F CB 0.765 39.560 39.000 -0.340 0.000 1.309 65 F HN 0.381 nan 8.300 nan 0.000 0.446 66 L N 2.240 123.453 121.223 -0.018 0.000 2.381 66 L HA 0.837 5.178 4.340 0.000 0.000 0.274 66 L C -0.970 175.849 176.870 -0.085 0.000 0.988 66 L CA 0.072 54.904 54.840 -0.014 0.000 0.824 66 L CB 1.848 43.852 42.059 -0.093 0.000 1.263 66 L HN 1.026 nan 8.230 nan 0.000 0.410 67 T N 3.064 117.684 114.554 0.110 0.000 2.952 67 T HA 0.763 5.113 4.350 0.000 0.000 0.305 67 T C -1.251 173.568 174.700 0.199 0.000 1.064 67 T CA -0.273 61.924 62.100 0.162 0.000 1.008 67 T CB 1.131 70.236 68.868 0.395 0.000 1.078 67 T HN 0.682 nan 8.240 nan 0.000 0.459 68 S N 2.876 118.724 115.700 0.246 0.000 2.542 68 S HA 0.954 5.424 4.470 0.000 0.000 0.293 68 S C -1.435 173.402 174.600 0.395 0.000 1.089 68 S CA -0.665 57.611 58.200 0.127 0.000 0.961 68 S CB 0.970 64.194 63.200 0.040 0.000 1.062 68 S HN 0.691 nan 8.310 nan 0.000 0.483 69 F N -0.868 119.194 119.950 0.186 0.000 2.713 69 F HA 0.830 5.357 4.527 0.000 0.000 0.311 69 F C -0.742 175.066 175.800 0.013 0.000 1.141 69 F CA -1.063 57.044 58.000 0.178 0.000 0.939 69 F CB 1.035 40.133 39.000 0.163 0.000 1.325 69 F HN 0.474 nan 8.300 nan 0.000 0.453 70 S N 1.403 117.246 115.700 0.238 0.000 2.557 70 S HA 0.860 5.331 4.470 0.000 0.000 0.291 70 S C -1.225 173.411 174.600 0.060 0.000 1.116 70 S CA -0.563 57.637 58.200 0.001 0.000 0.992 70 S CB 1.441 64.627 63.200 -0.024 0.000 1.028 70 S HN 1.193 nan 8.310 nan 0.000 0.484 71 F N -0.124 119.824 119.950 -0.004 0.000 2.679 71 F HA 0.908 5.436 4.527 0.000 0.000 0.341 71 F C -0.464 175.335 175.800 -0.002 0.000 1.095 71 F CA -1.145 56.824 58.000 -0.051 0.000 1.004 71 F CB 1.115 40.031 39.000 -0.140 0.000 1.388 71 F HN 0.741 nan 8.300 nan 0.000 0.505 72 E N 1.299 121.743 120.200 0.406 0.000 2.347 72 E HA 0.412 4.763 4.350 0.000 0.000 0.285 72 E C -2.034 174.735 176.600 0.282 0.000 0.925 72 E CA -0.744 55.821 56.400 0.275 0.000 0.779 72 E CB 2.001 31.771 29.700 0.116 0.000 1.233 72 E HN 0.820 nan 8.360 nan 0.000 0.414 73 M N 3.549 123.309 119.600 0.266 0.000 2.311 73 M HA 0.430 4.910 4.480 0.000 0.000 0.325 73 M C -0.735 175.602 176.300 0.061 0.000 1.061 73 M CA -0.639 54.743 55.300 0.137 0.000 0.957 73 M CB 2.163 34.876 32.600 0.188 0.000 1.646 73 M HN 0.249 nan 8.290 nan 0.000 0.434 74 K N 2.081 122.476 120.400 -0.009 0.000 2.482 74 K HA 0.322 4.642 4.320 0.000 0.000 0.251 74 K C -1.426 175.158 176.600 -0.025 0.000 0.936 74 K CA -0.732 55.553 56.287 -0.005 0.000 0.791 74 K CB 1.627 34.130 32.500 0.006 0.000 1.213 74 K HN 0.537 nan 8.250 nan 0.000 0.428 75 D N 3.508 123.906 120.400 -0.003 0.000 2.400 75 D HA 0.151 4.791 4.640 0.000 0.000 0.238 75 D C 0.424 176.735 176.300 0.018 0.000 1.157 75 D CA 0.262 54.268 54.000 0.009 0.000 0.889 75 D CB 0.584 41.398 40.800 0.023 0.000 1.199 75 D HN 0.548 nan 8.370 nan 0.000 0.436 76 I N -3.179 117.418 120.570 0.045 0.000 2.934 76 I HA 0.442 4.612 4.170 0.000 0.000 0.306 76 I C -0.446 175.726 176.117 0.091 0.000 1.110 76 I CA -1.274 60.066 61.300 0.066 0.000 1.019 76 I CB 2.320 40.370 38.000 0.085 0.000 1.227 76 I HN 0.000 nan 8.210 nan 0.000 0.434 77 K N 2.544 122.987 120.400 0.071 0.000 2.297 77 K HA 0.254 4.574 4.320 0.000 0.000 0.286 77 K C -1.063 175.557 176.600 0.034 0.000 1.053 77 K CA -0.177 56.130 56.287 0.033 0.000 0.940 77 K CB 0.478 32.985 32.500 0.011 0.000 1.019 77 K HN 0.868 nan 8.250 nan 0.000 0.475 78 D N 2.719 123.058 120.400 -0.102 0.000 2.914 78 D HA 0.082 4.722 4.640 0.000 0.000 0.349 78 D C -0.955 175.274 176.300 -0.117 0.000 1.540 78 D CA -0.426 53.524 54.000 -0.084 0.000 0.778 78 D CB -0.541 40.192 40.800 -0.111 0.000 1.213 78 D HN 0.246 nan 8.370 nan 0.000 0.451 79 Y N 0.696 120.998 120.300 0.003 0.000 2.299 79 Y HA 0.352 4.902 4.550 0.000 0.000 0.335 79 Y C 1.026 176.935 175.900 0.016 0.000 1.287 79 Y CA -0.381 57.722 58.100 0.004 0.000 1.424 79 Y CB 0.503 38.961 38.460 -0.004 0.000 1.326 79 Y HN -0.128 nan 8.280 nan 0.000 0.567 80 D N 2.252 122.771 120.400 0.199 0.000 2.424 80 D HA 0.144 4.785 4.640 0.000 0.000 0.244 80 D C -2.529 173.857 176.300 0.144 0.000 1.134 80 D CA -1.244 52.848 54.000 0.153 0.000 0.881 80 D CB 0.586 41.481 40.800 0.157 0.000 1.191 80 D HN 0.127 nan 8.370 nan 0.000 0.445 81 P HA 0.251 nan 4.420 nan 0.000 0.268 81 P C -1.284 176.097 177.300 0.135 0.000 1.485 81 P CA 0.107 63.265 63.100 0.097 0.000 1.102 81 P CB 0.514 32.261 31.700 0.078 0.000 1.501 82 A N 2.433 125.320 122.820 0.112 0.000 2.569 82 A HA 0.498 4.818 4.320 0.000 0.000 0.290 82 A C 0.231 177.935 177.584 0.199 0.000 1.136 82 A CA -0.423 51.709 52.037 0.158 0.000 0.710 82 A CB 1.198 20.239 19.000 0.068 0.000 1.303 82 A HN 0.241 nan 8.150 nan 0.000 0.413 83 D N -0.625 119.934 120.400 0.265 0.000 2.454 83 D HA 0.397 5.037 4.640 0.000 0.000 0.219 83 D C 0.766 177.192 176.300 0.209 0.000 1.081 83 D CA 1.561 55.672 54.000 0.185 0.000 0.867 83 D CB 1.250 42.094 40.800 0.073 0.000 1.054 83 D HN 1.170 nan 8.370 nan 0.000 0.500 84 G N 0.513 109.470 108.800 0.260 0.000 2.346 84 G HA2 0.105 4.065 3.960 0.000 0.000 0.294 84 G HA3 0.105 4.065 3.960 0.000 0.000 0.294 84 G C -1.631 173.183 174.900 -0.143 0.000 1.294 84 G CA -0.890 44.300 45.100 0.150 0.000 0.962 84 G HN 0.039 nan 8.290 nan 0.000 0.508 85 I N 0.204 120.735 120.570 -0.065 0.000 2.689 85 I HA 0.737 4.907 4.170 0.000 0.000 0.299 85 I C -0.443 175.706 176.117 0.054 0.000 1.059 85 I CA -0.986 60.239 61.300 -0.126 0.000 1.055 85 I CB 2.367 40.200 38.000 -0.280 0.000 1.243 85 I HN 0.658 nan 8.210 nan 0.000 0.425 86 I N 4.727 125.334 120.570 0.063 0.000 2.534 86 I HA 0.384 4.554 4.170 0.000 0.000 0.288 86 I C -1.544 174.749 176.117 0.294 0.000 1.077 86 I CA -0.669 60.718 61.300 0.145 0.000 1.051 86 I CB 1.812 39.777 38.000 -0.058 0.000 1.234 86 I HN 0.483 nan 8.210 nan 0.000 0.425 87 F N 10.028 130.114 119.950 0.227 0.000 2.421 87 F HA 0.555 5.082 4.527 0.000 0.000 0.358 87 F C -1.118 174.734 175.800 0.087 0.000 1.115 87 F CA -0.720 57.274 58.000 -0.009 0.000 1.160 87 F CB 0.447 39.499 39.000 0.087 0.000 1.123 87 F HN 0.312 nan 8.300 nan 0.000 0.508 88 F N 5.450 124.913 119.950 -0.813 0.000 2.631 88 F HA 0.855 5.382 4.527 0.000 0.000 0.328 88 F C -1.684 173.667 175.800 -0.749 0.000 1.067 88 F CA -2.203 55.420 58.000 -0.628 0.000 0.969 88 F CB 1.004 39.781 39.000 -0.371 0.000 1.332 88 F HN 0.212 nan 8.300 nan 0.000 0.490 89 I N 1.715 122.023 120.570 -0.437 0.000 2.499 89 I HA 0.799 4.969 4.170 0.000 0.000 0.288 89 I C -0.572 175.396 176.117 -0.249 0.000 1.048 89 I CA -0.880 60.021 61.300 -0.665 0.000 1.062 89 I CB 1.636 39.225 38.000 -0.684 0.000 1.238 89 I HN 1.049 nan 8.210 nan 0.000 0.426 90 A N 6.404 129.053 122.820 -0.284 0.000 2.602 90 A HA 0.870 5.190 4.320 0.000 0.000 0.290 90 A C -2.996 174.460 177.584 -0.213 0.000 1.114 90 A CA -1.629 50.327 52.037 -0.135 0.000 0.683 90 A CB 1.449 20.515 19.000 0.109 0.000 1.281 90 A HN 0.375 nan 8.150 nan 0.000 0.416 91 P HA 0.030 nan 4.420 nan 0.000 0.266 91 P C 0.564 177.790 177.300 -0.124 0.000 1.193 91 P CA 0.504 63.489 63.100 -0.192 0.000 0.770 91 P CB 0.372 31.954 31.700 -0.198 0.000 0.836 92 E N 1.921 122.059 120.200 -0.103 0.000 2.396 92 E HA -0.224 4.126 4.350 0.000 0.000 0.200 92 E C 0.416 176.974 176.600 -0.070 0.000 1.023 92 E CA 1.141 57.489 56.400 -0.087 0.000 0.857 92 E CB -0.514 29.141 29.700 -0.075 0.000 0.775 92 E HN 0.464 nan 8.360 nan 0.000 0.525 93 D N 0.964 121.330 120.400 -0.057 0.000 2.368 93 D HA -0.028 4.612 4.640 0.000 0.000 0.218 93 D C 0.280 176.562 176.300 -0.031 0.000 1.112 93 D CA -0.196 53.779 54.000 -0.040 0.000 0.834 93 D CB -0.110 40.673 40.800 -0.028 0.000 0.953 93 D HN -0.043 nan 8.370 nan 0.000 0.505 94 T N 0.772 115.307 114.554 -0.031 0.000 2.933 94 T HA 0.037 4.387 4.350 0.000 0.000 0.306 94 T C -0.261 174.433 174.700 -0.009 0.000 1.045 94 T CA 0.447 62.542 62.100 -0.008 0.000 1.143 94 T CB 0.442 69.334 68.868 0.041 0.000 1.003 94 T HN 0.084 nan 8.240 nan 0.000 0.540 95 Q N 3.213 123.000 119.800 -0.022 0.000 2.456 95 Q HA 0.385 4.725 4.340 0.000 0.000 0.284 95 Q C -0.237 175.725 176.000 -0.063 0.000 1.061 95 Q CA -0.829 54.954 55.803 -0.033 0.000 0.799 95 Q CB 1.947 30.669 28.738 -0.028 0.000 1.445 95 Q HN 0.733 nan 8.270 nan 0.000 0.411 96 I N 2.988 123.513 120.570 -0.074 0.000 2.821 96 I HA -0.049 4.121 4.170 0.000 0.000 0.294 96 I C -1.827 174.238 176.117 -0.087 0.000 1.210 96 I CA -0.908 60.328 61.300 -0.107 0.000 1.430 96 I CB -0.168 37.777 38.000 -0.091 0.000 1.356 96 I HN 0.184 nan 8.210 nan 0.000 0.563 97 P HA -0.029 nan 4.420 nan 0.000 0.264 97 P C -0.474 176.796 177.300 -0.050 0.000 1.179 97 P CA -0.087 62.973 63.100 -0.068 0.000 0.763 97 P CB 0.468 32.121 31.700 -0.078 0.000 0.806 98 A N 3.153 125.954 122.820 -0.032 0.000 2.498 98 A HA 0.425 4.745 4.320 0.000 0.000 0.239 98 A C 1.493 179.063 177.584 -0.024 0.000 1.068 98 A CA 0.427 52.449 52.037 -0.025 0.000 0.766 98 A CB -1.077 17.913 19.000 -0.016 0.000 1.003 98 A HN 0.911 nan 8.150 nan 0.000 0.497 99 G N 1.507 110.293 108.800 -0.023 0.000 2.283 99 G HA2 -0.197 3.763 3.960 0.000 0.000 0.280 99 G HA3 -0.197 3.763 3.960 0.000 0.000 0.280 99 G C 0.554 175.439 174.900 -0.023 0.000 1.029 99 G CA 0.819 45.907 45.100 -0.020 0.000 0.840 99 G HN 1.846 nan 8.290 nan 0.000 0.505 100 S N -0.598 115.081 115.700 -0.036 0.000 2.575 100 S HA 0.235 4.705 4.470 0.000 0.000 0.295 100 S C 1.867 176.445 174.600 -0.037 0.000 1.267 100 S CA 0.277 58.449 58.200 -0.046 0.000 1.074 100 S CB -0.051 63.106 63.200 -0.072 0.000 0.829 100 S HN 1.084 nan 8.310 nan 0.000 0.497 101 I N 3.075 123.630 120.570 -0.025 0.000 3.793 101 I HA 0.392 4.562 4.170 0.000 0.000 0.315 101 I C 1.292 177.393 176.117 -0.028 0.000 1.275 101 I CA 0.001 61.291 61.300 -0.017 0.000 1.214 101 I CB -1.125 36.878 38.000 0.006 0.000 1.018 101 I HN 0.844 nan 8.210 nan 0.000 0.439 102 G N 1.871 110.643 108.800 -0.048 0.000 2.574 102 G HA2 -0.112 3.848 3.960 0.000 0.000 0.286 102 G HA3 -0.112 3.848 3.960 0.000 0.000 0.286 102 G C 0.734 175.609 174.900 -0.043 0.000 1.212 102 G CA 0.418 45.478 45.100 -0.066 0.000 0.979 102 G HN 1.420 nan 8.290 nan 0.000 0.557 103 G N -1.203 107.570 108.800 -0.045 0.000 2.611 103 G HA2 0.120 4.080 3.960 0.000 0.000 0.301 103 G HA3 0.120 4.080 3.960 0.000 0.000 0.301 103 G C 2.016 176.924 174.900 0.014 0.000 1.233 103 G CA 2.298 47.383 45.100 -0.027 0.000 0.993 103 G HN 2.488 nan 8.290 nan 0.000 0.553 104 G N -0.358 108.512 108.800 0.117 0.000 2.535 104 G HA2 0.126 4.086 3.960 0.000 0.000 0.218 104 G HA3 0.126 4.086 3.960 0.000 0.000 0.218 104 G C 1.862 176.753 174.900 -0.015 0.000 1.122 104 G CA 2.401 47.629 45.100 0.213 0.000 0.769 104 G HN 1.894 nan 8.290 nan 0.000 0.549 105 T N -1.158 113.357 114.554 -0.065 0.000 3.035 105 T HA 0.104 4.454 4.350 0.000 0.000 0.268 105 T C 1.592 176.131 174.700 -0.268 0.000 1.109 105 T CA 0.591 62.556 62.100 -0.223 0.000 1.119 105 T CB -0.233 68.552 68.868 -0.139 0.000 0.900 105 T HN 0.480 nan 8.240 nan 0.000 0.503 106 L N 0.191 121.288 121.223 -0.210 0.000 4.367 106 L HA -0.249 4.091 4.340 0.000 0.000 0.424 106 L C 1.512 178.176 176.870 -0.343 0.000 1.152 106 L CA 0.403 55.088 54.840 -0.258 0.000 0.974 106 L CB -2.423 39.473 42.059 -0.271 0.000 2.012 106 L HN 0.683 nan 8.230 nan 0.000 0.922 107 G N -0.824 107.792 108.800 -0.305 0.000 2.168 107 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 107 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 107 G C 0.556 175.173 174.900 -0.471 0.000 0.977 107 G CA 0.828 45.732 45.100 -0.326 0.000 0.659 107 G HN 1.088 nan 8.290 nan 0.000 0.533 108 V N -2.348 117.199 119.914 -0.610 0.000 3.556 108 V HA 0.672 4.792 4.120 0.000 0.000 0.287 108 V C 0.844 176.584 176.094 -0.590 0.000 1.422 108 V CA 1.189 62.974 62.300 -0.859 0.000 1.038 108 V CB 0.252 31.132 31.823 -1.572 0.000 0.850 108 V HN 1.437 nan 8.190 nan 0.000 0.437 109 S N 0.845 116.337 115.700 -0.347 0.000 2.740 109 S HA 0.711 5.181 4.470 0.000 0.000 0.300 109 S C -0.827 173.723 174.600 -0.083 0.000 1.147 109 S CA -0.083 58.047 58.200 -0.116 0.000 0.871 109 S CB 2.080 65.246 63.200 -0.056 0.000 1.173 109 S HN 0.529 nan 8.310 nan 0.000 0.510 110 D N -0.398 119.992 120.400 -0.017 0.000 2.478 110 D HA 0.398 5.038 4.640 0.000 0.000 0.263 110 D C 1.077 177.407 176.300 0.050 0.000 1.153 110 D CA -0.500 53.504 54.000 0.006 0.000 1.038 110 D CB -0.562 40.250 40.800 0.021 0.000 1.120 110 D HN 0.386 nan 8.370 nan 0.000 0.564 111 T N -0.712 113.884 114.554 0.069 0.000 2.737 111 T HA -0.136 4.214 4.350 0.000 0.000 0.269 111 T C 1.361 176.186 174.700 0.208 0.000 1.040 111 T CA 1.206 63.379 62.100 0.123 0.000 1.142 111 T CB -0.154 68.756 68.868 0.070 0.000 0.861 111 T HN 0.322 nan 8.240 nan 0.000 0.456 112 K N 0.305 120.799 120.400 0.157 0.000 2.486 112 K HA 0.176 4.496 4.320 0.000 0.000 0.194 112 K C 1.673 178.445 176.600 0.286 0.000 1.033 112 K CA 0.666 57.067 56.287 0.190 0.000 1.004 112 K CB -0.304 32.256 32.500 0.101 0.000 0.798 112 K HN 0.511 nan 8.250 nan 0.000 0.495 113 G N 0.598 109.510 108.800 0.186 0.000 2.141 113 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 113 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 113 G C 0.181 175.075 174.900 -0.011 0.000 0.982 113 G CA 0.247 45.302 45.100 -0.076 0.000 0.662 113 G HN 0.567 nan 8.290 nan 0.000 0.527 114 A N -0.711 122.136 122.820 0.046 0.000 2.311 114 A HA 1.088 5.408 4.320 0.000 0.000 0.334 114 A C 0.675 178.322 177.584 0.105 0.000 1.139 114 A CA 0.355 52.425 52.037 0.054 0.000 0.830 114 A CB 1.818 20.832 19.000 0.022 0.000 1.234 114 A HN 2.066 nan 8.150 nan 0.000 0.483 115 G N -0.955 107.929 108.800 0.139 0.000 2.430 115 G HA2 0.453 4.413 3.960 0.000 0.000 0.300 115 G HA3 0.453 4.413 3.960 0.000 0.000 0.300 115 G C -1.636 173.384 174.900 0.201 0.000 1.330 115 G CA -0.665 44.570 45.100 0.226 0.000 0.813 115 G HN 0.979 nan 8.290 nan 0.000 0.487 116 H N -0.101 119.066 119.070 0.161 0.000 2.691 116 H HA 0.621 5.177 4.556 0.000 0.000 0.281 116 H C -0.698 174.738 175.328 0.180 0.000 1.121 116 H CA -0.824 55.259 56.048 0.059 0.000 1.254 116 H CB 0.235 30.021 29.762 0.039 0.000 1.390 116 H HN 0.598 nan 8.280 nan 0.000 0.491 117 F N 1.806 121.830 119.950 0.123 0.000 2.842 117 F HA 0.496 5.023 4.527 0.000 0.000 0.319 117 F C -2.534 173.269 175.800 0.005 0.000 1.159 117 F CA -1.066 56.939 58.000 0.008 0.000 0.902 117 F CB 0.594 39.577 39.000 -0.030 0.000 1.311 117 F HN 0.023 nan 8.300 nan 0.000 0.453 118 V N 1.162 121.126 119.914 0.083 0.000 2.686 118 V HA 0.954 5.074 4.120 0.000 0.000 0.306 118 V C -0.135 176.060 176.094 0.168 0.000 1.065 118 V CA 0.061 62.362 62.300 0.002 0.000 0.894 118 V CB 1.261 33.063 31.823 -0.035 0.000 1.004 118 V HN 1.424 nan 8.190 nan 0.000 0.424 119 G N 2.507 111.431 108.800 0.207 0.000 2.608 119 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 119 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 119 G C -1.981 173.036 174.900 0.194 0.000 1.425 119 G CA -0.515 44.703 45.100 0.196 0.000 0.787 119 G HN 0.528 nan 8.290 nan 0.000 0.484 120 V N 1.257 121.315 119.914 0.241 0.000 2.334 120 V HA 0.450 4.570 4.120 0.000 0.000 0.281 120 V C -0.000 176.037 176.094 -0.095 0.000 1.016 120 V CA -0.675 61.699 62.300 0.123 0.000 0.832 120 V CB 0.809 32.828 31.823 0.327 0.000 0.999 120 V HN 0.916 nan 8.190 nan 0.000 0.439 121 E N 4.017 124.050 120.200 -0.279 0.000 2.214 121 E HA 0.647 4.997 4.350 0.000 0.000 0.274 121 E C -1.512 174.641 176.600 -0.746 0.000 0.977 121 E CA -0.707 55.497 56.400 -0.327 0.000 0.827 121 E CB 1.617 31.233 29.700 -0.140 0.000 1.130 121 E HN 0.430 nan 8.360 nan 0.000 0.394 122 F N 1.551 121.427 119.950 -0.124 0.000 2.453 122 F HA 0.222 4.750 4.527 0.000 0.000 0.358 122 F C -0.228 175.567 175.800 -0.009 0.000 1.129 122 F CA -0.933 56.972 58.000 -0.158 0.000 1.200 122 F CB 1.020 39.835 39.000 -0.307 0.000 1.431 122 F HN 0.439 nan 8.300 nan 0.000 0.503 123 D N 1.482 121.846 120.400 -0.059 0.000 2.317 123 D HA 0.114 4.754 4.640 0.000 0.000 0.252 123 D C 1.037 177.401 176.300 0.107 0.000 1.174 123 D CA 0.285 54.231 54.000 -0.090 0.000 0.866 123 D CB 1.533 42.014 40.800 -0.531 0.000 1.127 123 D HN 0.544 nan 8.370 nan 0.000 0.467 124 T N 0.943 115.627 114.554 0.216 0.000 3.044 124 T HA 0.125 4.475 4.350 0.000 0.000 0.260 124 T C 0.014 174.876 174.700 0.270 0.000 1.019 124 T CA -0.338 61.906 62.100 0.240 0.000 0.921 124 T CB -0.141 68.868 68.868 0.234 0.000 1.053 124 T HN 0.334 nan 8.240 nan 0.000 0.533 125 Y N 1.104 121.502 120.300 0.164 0.000 2.396 125 Y HA 0.586 5.136 4.550 0.000 0.000 0.332 125 Y C -0.650 175.363 175.900 0.189 0.000 1.034 125 Y CA -1.377 56.815 58.100 0.154 0.000 1.057 125 Y CB 2.186 40.722 38.460 0.127 0.000 1.220 125 Y HN 0.022 nan 8.280 nan 0.000 0.440 126 S N 4.977 120.466 115.700 -0.351 0.000 2.414 126 S HA 0.225 4.695 4.470 0.000 0.000 0.290 126 S C -0.834 173.747 174.600 -0.031 0.000 1.160 126 S CA -0.301 57.824 58.200 -0.125 0.000 1.069 126 S CB -0.830 62.268 63.200 -0.170 0.000 1.012 126 S HN 0.666 nan 8.310 nan 0.000 0.510 127 N N 2.905 121.757 118.700 0.254 0.000 2.500 127 N HA 0.148 4.888 4.740 0.000 0.000 0.236 127 N C 1.126 176.693 175.510 0.094 0.000 1.022 127 N CA -0.246 52.961 53.050 0.262 0.000 0.935 127 N CB 1.390 40.099 38.487 0.370 0.000 1.147 127 N HN 0.598 nan 8.380 nan 0.000 0.512 128 S N 1.562 117.280 115.700 0.030 0.000 2.419 128 S HA -0.242 4.228 4.470 0.000 0.000 0.235 128 S C 1.462 176.025 174.600 -0.061 0.000 1.019 128 S CA 0.919 59.113 58.200 -0.010 0.000 0.982 128 S CB -0.212 62.980 63.200 -0.014 0.000 0.789 128 S HN 0.694 nan 8.310 nan 0.000 0.490 129 E N 0.155 120.245 120.200 -0.183 0.000 2.478 129 E HA -0.137 4.214 4.350 0.000 0.000 0.198 129 E C 0.184 176.568 176.600 -0.360 0.000 1.046 129 E CA 0.713 56.917 56.400 -0.327 0.000 0.870 129 E CB -0.400 28.990 29.700 -0.517 0.000 0.818 129 E HN 0.765 nan 8.360 nan 0.000 0.527 130 Y N 0.569 120.905 120.300 0.060 0.000 2.641 130 Y HA 0.296 4.846 4.550 0.000 0.000 0.248 130 Y C 0.104 176.034 175.900 0.049 0.000 1.170 130 Y CA -1.164 56.972 58.100 0.061 0.000 1.201 130 Y CB 0.100 38.610 38.460 0.084 0.000 1.232 130 Y HN -0.085 nan 8.280 nan 0.000 0.537 131 N N 1.074 119.851 118.700 0.129 0.000 2.747 131 N HA -0.188 4.552 4.740 0.000 0.000 0.249 131 N C -1.038 174.502 175.510 0.050 0.000 1.107 131 N CA 1.046 54.138 53.050 0.070 0.000 0.707 131 N CB -0.836 37.688 38.487 0.061 0.000 1.054 131 N HN 0.376 nan 8.380 nan 0.000 0.555 132 D N 0.766 121.210 120.400 0.073 0.000 2.382 132 D HA 0.217 4.857 4.640 0.000 0.000 0.240 132 D C -1.618 174.605 176.300 -0.129 0.000 1.146 132 D CA -0.539 53.453 54.000 -0.014 0.000 0.897 132 D CB 0.465 41.336 40.800 0.117 0.000 1.197 132 D HN 0.120 nan 8.370 nan 0.000 0.432 133 P HA 0.090 nan 4.420 nan 0.000 0.274 133 P C -1.777 175.444 177.300 -0.132 0.000 1.260 133 P CA -0.788 62.179 63.100 -0.221 0.000 0.793 133 P CB 0.123 31.639 31.700 -0.307 0.000 1.048 134 P HA -0.047 nan 4.420 nan 0.000 0.229 134 P C 0.249 177.539 177.300 -0.018 0.000 1.160 134 P CA 1.235 64.308 63.100 -0.045 0.000 0.777 134 P CB 0.013 31.694 31.700 -0.032 0.000 0.814 135 T N -3.544 111.024 114.554 0.025 0.000 2.910 135 T HA 0.368 4.718 4.350 0.000 0.000 0.287 135 T C -0.210 174.632 174.700 0.236 0.000 1.050 135 T CA -0.821 61.330 62.100 0.085 0.000 1.011 135 T CB 0.926 69.839 68.868 0.075 0.000 1.195 135 T HN -0.284 nan 8.240 nan 0.000 0.540 136 D N 1.866 122.402 120.400 0.227 0.000 2.406 136 D HA 0.266 4.906 4.640 0.000 0.000 0.234 136 D C 0.364 176.977 176.300 0.523 0.000 1.196 136 D CA 0.934 55.134 54.000 0.333 0.000 0.881 136 D CB 0.089 40.982 40.800 0.156 0.000 1.205 136 D HN 0.862 nan 8.370 nan 0.000 0.453 137 H N -3.185 116.139 119.070 0.422 0.000 2.987 137 H HA 0.420 4.977 4.556 0.000 0.000 0.316 137 H C -1.651 173.836 175.328 0.265 0.000 1.380 137 H CA -0.926 55.347 56.048 0.374 0.000 1.160 137 H CB -0.175 29.705 29.762 0.197 0.000 1.865 137 H HN 0.081 nan 8.280 nan 0.000 0.521 138 V N 0.759 120.745 119.914 0.121 0.000 2.435 138 V HA 0.698 4.818 4.120 0.000 0.000 0.290 138 V C 0.710 176.758 176.094 -0.077 0.000 1.030 138 V CA 0.149 62.304 62.300 -0.242 0.000 0.881 138 V CB 1.260 32.889 31.823 -0.323 0.000 0.983 138 V HN 1.028 nan 8.190 nan 0.000 0.445 139 G N 3.826 112.530 108.800 -0.161 0.000 2.605 139 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 139 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 139 G C -1.429 173.453 174.900 -0.031 0.000 1.304 139 G CA -0.619 44.479 45.100 -0.003 0.000 0.941 139 G HN 0.400 nan 8.290 nan 0.000 0.475 140 I N 1.869 122.458 120.570 0.030 0.000 2.355 140 I HA 0.343 4.513 4.170 0.000 0.000 0.288 140 I C -1.042 175.105 176.117 0.051 0.000 0.999 140 I CA -0.953 60.379 61.300 0.053 0.000 1.163 140 I CB 1.232 39.270 38.000 0.064 0.000 1.316 140 I HN 0.297 nan 8.210 nan 0.000 0.454 141 D N 5.928 126.368 120.400 0.067 0.000 2.248 141 D HA 0.530 5.170 4.640 0.000 0.000 0.246 141 D C -0.436 175.805 176.300 -0.099 0.000 1.027 141 D CA -0.308 53.711 54.000 0.032 0.000 0.853 141 D CB 3.093 44.000 40.800 0.180 0.000 1.243 141 D HN 0.053 nan 8.370 nan 0.000 0.462 142 V N 3.424 123.208 119.914 -0.218 0.000 2.445 142 V HA 0.207 4.327 4.120 0.000 0.000 0.283 142 V C 0.136 175.962 176.094 -0.447 0.000 1.014 142 V CA -0.805 61.313 62.300 -0.303 0.000 0.852 142 V CB 0.848 32.585 31.823 -0.144 0.000 1.021 142 V HN 0.574 nan 8.190 nan 0.000 0.435 143 N N 1.702 119.902 118.700 -0.833 0.000 2.778 143 N HA -0.180 4.560 4.740 0.000 0.000 0.249 143 N C 0.083 175.287 175.510 -0.511 0.000 1.069 143 N CA 1.691 54.313 53.050 -0.714 0.000 0.831 143 N CB -0.594 37.701 38.487 -0.319 0.000 1.142 143 N HN 0.802 nan 8.380 nan 0.000 0.573 144 S N -1.243 114.161 115.700 -0.493 0.000 2.543 144 S HA 0.415 4.885 4.470 0.000 0.000 0.274 144 S C 0.671 175.315 174.600 0.073 0.000 1.149 144 S CA -0.186 57.967 58.200 -0.078 0.000 0.866 144 S CB 1.405 64.566 63.200 -0.064 0.000 1.111 144 S HN 0.179 nan 8.310 nan 0.000 0.457 145 V N 0.173 120.120 119.914 0.054 0.000 3.573 145 V HA 0.289 4.409 4.120 0.000 0.000 0.270 145 V C 0.724 176.818 176.094 -0.001 0.000 1.221 145 V CA 0.874 63.158 62.300 -0.027 0.000 1.163 145 V CB -0.579 31.051 31.823 -0.323 0.000 0.847 145 V HN 0.783 nan 8.190 nan 0.000 0.468 146 D N 2.146 122.565 120.400 0.033 0.000 2.483 146 D HA 0.153 4.793 4.640 0.000 0.000 0.220 146 D C 0.137 176.473 176.300 0.060 0.000 1.173 146 D CA 0.241 54.297 54.000 0.093 0.000 0.964 146 D CB 0.478 41.341 40.800 0.105 0.000 1.046 146 D HN 0.393 nan 8.370 nan 0.000 0.517 147 S N 1.818 117.565 115.700 0.078 0.000 2.593 147 S HA -0.044 4.426 4.470 0.000 0.000 0.300 147 S C 1.901 176.524 174.600 0.039 0.000 1.267 147 S CA -0.633 57.605 58.200 0.064 0.000 1.065 147 S CB 1.497 64.757 63.200 0.100 0.000 0.807 147 S HN 0.347 nan 8.310 nan 0.000 0.499 148 V N 3.089 123.017 119.914 0.023 0.000 2.407 148 V HA -0.047 4.073 4.120 0.000 0.000 0.248 148 V C 1.062 177.170 176.094 0.024 0.000 1.055 148 V CA 1.606 63.914 62.300 0.014 0.000 1.049 148 V CB -0.430 31.396 31.823 0.004 0.000 0.662 148 V HN 0.785 nan 8.190 nan 0.000 0.455 149 K N -0.341 120.081 120.400 0.035 0.000 2.546 149 K HA 0.467 4.787 4.320 0.000 0.000 0.264 149 K C -0.998 175.637 176.600 0.058 0.000 0.937 149 K CA -0.178 56.133 56.287 0.040 0.000 0.833 149 K CB 2.399 34.921 32.500 0.036 0.000 1.378 149 K HN 0.233 nan 8.250 nan 0.000 0.432 150 T N -1.389 113.202 114.554 0.062 0.000 2.865 150 T HA 0.665 5.015 4.350 0.000 0.000 0.294 150 T C -1.407 173.350 174.700 0.095 0.000 1.119 150 T CA -0.752 61.410 62.100 0.103 0.000 1.007 150 T CB 1.712 70.649 68.868 0.116 0.000 1.225 150 T HN 0.346 nan 8.240 nan 0.000 0.515 151 V N 1.209 121.207 119.914 0.140 0.000 2.888 151 V HA 0.670 4.790 4.120 0.000 0.000 0.309 151 V C -2.940 173.286 176.094 0.219 0.000 1.114 151 V CA -2.424 59.960 62.300 0.140 0.000 0.940 151 V CB 2.372 34.264 31.823 0.115 0.000 1.021 151 V HN 0.895 nan 8.190 nan 0.000 0.426 152 P HA 0.264 nan 4.420 nan 0.000 0.268 152 P C -1.626 175.887 177.300 0.356 0.000 1.204 152 P CA 0.475 63.718 63.100 0.238 0.000 0.768 152 P CB 0.302 32.092 31.700 0.149 0.000 0.842 153 W N 3.597 124.989 121.300 0.154 0.000 3.042 153 W HA 0.543 5.203 4.660 0.000 0.000 0.342 153 W C -1.796 174.810 176.519 0.145 0.000 1.240 153 W CA -0.541 56.896 57.345 0.154 0.000 1.166 153 W CB 1.475 31.050 29.460 0.192 0.000 1.469 153 W HN 0.174 nan 8.180 nan 0.000 0.579 154 N N 1.659 119.877 118.700 -0.803 0.000 2.430 154 N HA 0.383 5.123 4.740 0.000 0.000 0.290 154 N C -1.893 172.850 175.510 -1.278 0.000 1.063 154 N CA -0.320 52.292 53.050 -0.730 0.000 0.883 154 N CB 2.150 40.425 38.487 -0.353 0.000 1.465 154 N HN 0.319 nan 8.380 nan 0.000 0.493 155 S N 2.858 118.004 115.700 -0.923 0.000 2.430 155 S HA 0.404 4.874 4.470 0.000 0.000 0.289 155 S C -0.627 173.809 174.600 -0.274 0.000 1.143 155 S CA -0.557 57.230 58.200 -0.688 0.000 1.067 155 S CB 0.010 63.053 63.200 -0.263 0.000 0.964 155 S HN 0.343 nan 8.310 nan 0.000 0.485 156 V N 5.232 125.034 119.914 -0.187 0.000 2.432 156 V HA 0.328 4.448 4.120 0.000 0.000 0.275 156 V C 0.788 176.870 176.094 -0.019 0.000 1.043 156 V CA -0.699 61.549 62.300 -0.087 0.000 0.925 156 V CB 1.310 33.090 31.823 -0.071 0.000 0.985 156 V HN 0.904 nan 8.190 nan 0.000 0.466 157 S N 4.148 119.841 115.700 -0.011 0.000 2.544 157 S HA 0.368 4.838 4.470 0.000 0.000 0.290 157 S C 1.360 175.967 174.600 0.012 0.000 1.276 157 S CA 0.745 58.950 58.200 0.009 0.000 1.075 157 S CB -0.180 63.023 63.200 0.005 0.000 0.849 157 S HN 1.894 nan 8.310 nan 0.000 0.494 158 G N 2.947 111.762 108.800 0.025 0.000 2.162 158 G HA2 -0.145 3.815 3.960 0.000 0.000 0.260 158 G HA3 -0.145 3.815 3.960 0.000 0.000 0.260 158 G C 0.166 175.078 174.900 0.019 0.000 0.976 158 G CA 0.145 45.258 45.100 0.023 0.000 0.655 158 G HN 1.387 nan 8.290 nan 0.000 0.533 159 A N -0.143 122.690 122.820 0.022 0.000 2.301 159 A HA 0.749 5.069 4.320 0.000 0.000 0.298 159 A C 0.438 178.017 177.584 -0.008 0.000 1.185 159 A CA -0.125 51.916 52.037 0.006 0.000 0.830 159 A CB 1.377 20.377 19.000 0.001 0.000 1.112 159 A HN 1.088 nan 8.150 nan 0.000 0.508 160 V N 3.402 123.295 119.914 -0.036 0.000 2.488 160 V HA 0.269 4.389 4.120 0.000 0.000 0.277 160 V C 0.076 176.069 176.094 -0.169 0.000 1.046 160 V CA -0.124 62.125 62.300 -0.086 0.000 0.986 160 V CB 1.018 32.807 31.823 -0.057 0.000 0.989 160 V HN 0.583 nan 8.190 nan 0.000 0.475 161 V N 5.909 125.591 119.914 -0.385 0.000 2.459 161 V HA 0.443 4.563 4.120 0.000 0.000 0.295 161 V C 0.011 175.761 176.094 -0.572 0.000 1.029 161 V CA -0.980 61.002 62.300 -0.529 0.000 0.874 161 V CB 1.794 33.078 31.823 -0.898 0.000 0.985 161 V HN 0.831 nan 8.190 nan 0.000 0.438 162 K N 3.267 123.463 120.400 -0.340 0.000 2.159 162 K HA 0.823 5.143 4.320 0.000 0.000 0.266 162 K C -1.307 175.097 176.600 -0.326 0.000 0.975 162 K CA -0.637 55.479 56.287 -0.286 0.000 0.865 162 K CB 2.270 34.674 32.500 -0.159 0.000 1.087 162 K HN 0.426 nan 8.250 nan 0.000 0.446 163 V N 1.855 121.492 119.914 -0.462 0.000 2.760 163 V HA 0.361 4.481 4.120 0.000 0.000 0.309 163 V C -0.810 174.979 176.094 -0.509 0.000 1.077 163 V CA -0.791 61.186 62.300 -0.539 0.000 0.910 163 V CB 2.328 33.600 31.823 -0.917 0.000 1.008 163 V HN 0.816 nan 8.190 nan 0.000 0.424 164 T N 3.639 118.042 114.554 -0.251 0.000 2.848 164 T HA 0.713 5.063 4.350 0.000 0.000 0.285 164 T C -0.704 173.980 174.700 -0.028 0.000 0.995 164 T CA -0.478 61.544 62.100 -0.131 0.000 0.970 164 T CB 1.805 70.632 68.868 -0.069 0.000 0.976 164 T HN 0.377 nan 8.240 nan 0.000 0.441 165 V N 4.181 124.132 119.914 0.063 0.000 2.735 165 V HA 0.615 4.735 4.120 0.000 0.000 0.310 165 V C -0.597 175.601 176.094 0.173 0.000 1.061 165 V CA -0.858 61.556 62.300 0.191 0.000 0.913 165 V CB 1.969 34.032 31.823 0.401 0.000 1.005 165 V HN 0.810 nan 8.190 nan 0.000 0.428 166 I N 3.992 124.613 120.570 0.085 0.000 2.478 166 I HA 0.386 4.556 4.170 0.000 0.000 0.287 166 I C -1.643 174.379 176.117 -0.158 0.000 1.042 166 I CA -0.651 60.620 61.300 -0.049 0.000 1.067 166 I CB 1.984 39.948 38.000 -0.060 0.000 1.233 166 I HN 0.651 nan 8.210 nan 0.000 0.431 167 Y N 5.679 125.621 120.300 -0.596 0.000 2.334 167 Y HA 0.380 4.930 4.550 0.000 0.000 0.336 167 Y C -0.609 175.070 175.900 -0.368 0.000 0.960 167 Y CA -0.721 57.021 58.100 -0.597 0.000 1.164 167 Y CB 1.224 38.991 38.460 -1.155 0.000 1.155 167 Y HN 0.521 nan 8.280 nan 0.000 0.478 168 D N 3.215 123.156 120.400 -0.764 0.000 2.373 168 D HA 0.162 4.802 4.640 0.000 0.000 0.227 168 D C 0.866 176.764 176.300 -0.669 0.000 1.091 168 D CA 0.111 53.802 54.000 -0.514 0.000 0.840 168 D CB 1.314 41.920 40.800 -0.324 0.000 1.060 168 D HN 0.586 nan 8.370 nan 0.000 0.502 169 S N 2.004 117.496 115.700 -0.346 0.000 2.370 169 S HA -0.203 4.267 4.470 0.000 0.000 0.226 169 S C 1.869 176.401 174.600 -0.114 0.000 1.033 169 S CA 1.039 59.162 58.200 -0.127 0.000 1.011 169 S CB -0.286 62.970 63.200 0.093 0.000 0.852 169 S HN 0.355 nan 8.310 nan 0.000 0.457 170 S N 1.957 117.591 115.700 -0.110 0.000 2.353 170 S HA -0.093 4.377 4.470 0.000 0.000 0.222 170 S C 2.252 176.795 174.600 -0.095 0.000 1.035 170 S CA 1.892 60.046 58.200 -0.076 0.000 1.025 170 S CB -0.871 62.291 63.200 -0.064 0.000 0.902 170 S HN 0.947 nan 8.310 nan 0.000 0.440 171 T N -1.035 113.434 114.554 -0.141 0.000 3.100 171 T HA 0.237 4.587 4.350 0.000 0.000 0.253 171 T C 0.406 175.013 174.700 -0.154 0.000 1.118 171 T CA 0.141 62.165 62.100 -0.127 0.000 1.058 171 T CB -0.376 68.418 68.868 -0.123 0.000 0.953 171 T HN 0.396 nan 8.240 nan 0.000 0.515 172 K N 1.035 121.285 120.400 -0.251 0.000 3.069 172 K HA -0.128 4.193 4.320 0.000 0.000 0.267 172 K C -0.646 175.804 176.600 -0.250 0.000 1.082 172 K CA 0.658 56.798 56.287 -0.245 0.000 0.782 172 K CB -2.500 29.999 32.500 -0.002 0.000 1.230 172 K HN 0.450 nan 8.250 nan 0.000 0.488 173 T N 1.256 115.576 114.554 -0.389 0.000 2.799 173 T HA 0.422 4.772 4.350 0.000 0.000 0.286 173 T C -0.298 174.285 174.700 -0.195 0.000 0.973 173 T CA -0.654 61.323 62.100 -0.205 0.000 1.035 173 T CB 1.211 69.989 68.868 -0.151 0.000 0.932 173 T HN 0.205 nan 8.240 nan 0.000 0.469 174 L N 4.740 126.000 121.223 0.062 0.000 2.301 174 L HA 0.509 4.849 4.340 0.000 0.000 0.278 174 L C -0.051 176.890 176.870 0.119 0.000 1.022 174 L CA -0.230 54.731 54.840 0.200 0.000 0.854 174 L CB 0.543 42.806 42.059 0.340 0.000 1.226 174 L HN 0.653 nan 8.230 nan 0.000 0.429 175 S N 3.819 119.563 115.700 0.073 0.000 2.451 175 S HA 0.842 5.312 4.470 0.000 0.000 0.301 175 S C -0.483 174.173 174.600 0.093 0.000 1.116 175 S CA -0.777 57.460 58.200 0.062 0.000 1.093 175 S CB 1.710 64.919 63.200 0.015 0.000 1.017 175 S HN 0.308 nan 8.310 nan 0.000 0.482 176 V N 1.759 121.730 119.914 0.095 0.000 2.513 176 V HA 0.837 4.957 4.120 0.000 0.000 0.299 176 V C 0.044 176.175 176.094 0.062 0.000 1.035 176 V CA -0.758 61.604 62.300 0.104 0.000 0.889 176 V CB 1.453 33.355 31.823 0.133 0.000 0.988 176 V HN 1.173 nan 8.190 nan 0.000 0.440 177 A N 4.332 127.176 122.820 0.040 0.000 2.340 177 A HA 0.787 5.107 4.320 0.000 0.000 0.297 177 A C -0.898 176.688 177.584 0.003 0.000 1.195 177 A CA -0.470 51.579 52.037 0.020 0.000 0.769 177 A CB 1.269 20.271 19.000 0.002 0.000 1.163 177 A HN 0.656 nan 8.150 nan 0.000 0.472 178 V N 2.771 122.702 119.914 0.029 0.000 2.347 178 V HA 0.385 4.505 4.120 0.000 0.000 0.280 178 V C 0.224 176.353 176.094 0.058 0.000 1.021 178 V CA -0.250 62.065 62.300 0.025 0.000 0.847 178 V CB 1.432 33.269 31.823 0.023 0.000 0.990 178 V HN 0.840 nan 8.190 nan 0.000 0.444 179 T N 5.562 120.121 114.554 0.008 0.000 2.738 179 T HA 0.288 4.639 4.350 0.000 0.000 0.298 179 T C 0.418 175.151 174.700 0.056 0.000 0.962 179 T CA -0.329 61.787 62.100 0.026 0.000 0.972 179 T CB -0.004 68.852 68.868 -0.020 0.000 0.928 179 T HN 0.601 nan 8.240 nan 0.000 0.474 180 N N 2.202 120.976 118.700 0.124 0.000 2.285 180 N HA 0.025 4.765 4.740 0.000 0.000 0.262 180 N C 1.244 176.786 175.510 0.053 0.000 1.299 180 N CA -0.344 52.789 53.050 0.139 0.000 0.930 180 N CB 0.595 39.179 38.487 0.162 0.000 1.157 180 N HN 0.578 nan 8.380 nan 0.000 0.532 181 D N 0.177 120.598 120.400 0.036 0.000 2.084 181 D HA -0.136 4.504 4.640 0.000 0.000 0.194 181 D C 1.120 177.425 176.300 0.008 0.000 0.990 181 D CA 1.341 55.346 54.000 0.008 0.000 0.826 181 D CB -0.212 40.585 40.800 -0.005 0.000 0.971 181 D HN 0.685 nan 8.370 nan 0.000 0.453 182 N N -1.335 117.373 118.700 0.013 0.000 2.501 182 N HA 0.029 4.769 4.740 0.000 0.000 0.195 182 N C 1.156 176.677 175.510 0.018 0.000 1.213 182 N CA 0.552 53.609 53.050 0.012 0.000 0.864 182 N CB 0.201 38.695 38.487 0.011 0.000 0.999 182 N HN 0.252 nan 8.380 nan 0.000 0.454 183 G N 0.267 109.080 108.800 0.021 0.000 2.184 183 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 183 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 183 G C -0.534 174.385 174.900 0.032 0.000 0.975 183 G CA 0.303 45.415 45.100 0.021 0.000 0.642 183 G HN 0.490 nan 8.290 nan 0.000 0.536 184 D N 0.513 120.942 120.400 0.048 0.000 2.304 184 D HA 0.565 5.205 4.640 0.000 0.000 0.247 184 D C 1.131 177.481 176.300 0.084 0.000 1.089 184 D CA 0.131 54.168 54.000 0.062 0.000 0.910 184 D CB 1.002 41.844 40.800 0.071 0.000 1.199 184 D HN 0.702 nan 8.370 nan 0.000 0.426 185 I N -2.075 118.543 120.570 0.079 0.000 2.493 185 I HA 0.586 4.756 4.170 0.000 0.000 0.298 185 I C -0.554 175.630 176.117 0.112 0.000 0.998 185 I CA -0.598 60.754 61.300 0.087 0.000 1.137 185 I CB 2.111 40.143 38.000 0.053 0.000 1.310 185 I HN -0.017 nan 8.210 nan 0.000 0.445 186 T N 3.432 118.067 114.554 0.134 0.000 2.824 186 T HA 0.606 4.956 4.350 0.000 0.000 0.282 186 T C -0.108 174.645 174.700 0.089 0.000 0.993 186 T CA -0.563 61.624 62.100 0.145 0.000 0.967 186 T CB 1.690 70.704 68.868 0.243 0.000 0.960 186 T HN 0.897 nan 8.240 nan 0.000 0.441 187 T N 0.534 115.133 114.554 0.075 0.000 2.916 187 T HA 0.857 5.207 4.350 0.000 0.000 0.292 187 T C -0.731 174.000 174.700 0.053 0.000 1.055 187 T CA -0.916 61.217 62.100 0.055 0.000 1.009 187 T CB 1.653 70.547 68.868 0.044 0.000 1.118 187 T HN 0.674 nan 8.240 nan 0.000 0.497 188 I N 0.542 121.140 120.570 0.046 0.000 2.743 188 I HA 0.680 4.850 4.170 0.000 0.000 0.292 188 I C -1.790 174.357 176.117 0.050 0.000 1.343 188 I CA -0.805 60.522 61.300 0.045 0.000 1.038 188 I CB 1.619 39.642 38.000 0.039 0.000 1.311 188 I HN 1.194 nan 8.210 nan 0.000 0.426 189 A N 5.439 128.285 122.820 0.045 0.000 2.486 189 A HA 0.852 5.172 4.320 0.000 0.000 0.300 189 A C -1.489 176.121 177.584 0.043 0.000 1.048 189 A CA -0.448 51.616 52.037 0.045 0.000 0.696 189 A CB 2.037 21.052 19.000 0.026 0.000 1.278 189 A HN 0.621 nan 8.150 nan 0.000 0.405 190 Q N 0.913 120.745 119.800 0.054 0.000 2.320 190 Q HA 0.523 4.864 4.340 0.000 0.000 0.272 190 Q C -1.811 174.224 176.000 0.058 0.000 1.023 190 Q CA -0.422 55.411 55.803 0.050 0.000 0.855 190 Q CB 2.079 30.852 28.738 0.057 0.000 1.367 190 Q HN 0.745 nan 8.270 nan 0.000 0.406 191 V N 3.908 123.843 119.914 0.036 0.000 2.479 191 V HA 0.407 4.527 4.120 0.000 0.000 0.281 191 V C -0.436 175.700 176.094 0.070 0.000 1.031 191 V CA -0.115 62.207 62.300 0.036 0.000 1.038 191 V CB 0.849 32.677 31.823 0.008 0.000 0.981 191 V HN 0.604 nan 8.190 nan 0.000 0.478 192 V N 4.101 124.099 119.914 0.140 0.000 2.488 192 V HA 0.291 4.411 4.120 0.000 0.000 0.293 192 V C -0.300 175.902 176.094 0.180 0.000 1.027 192 V CA -0.745 61.638 62.300 0.139 0.000 0.862 192 V CB 1.892 33.803 31.823 0.147 0.000 1.008 192 V HN 0.829 nan 8.190 nan 0.000 0.428 193 D N 4.397 124.845 120.400 0.080 0.000 2.416 193 D HA 0.217 4.857 4.640 0.000 0.000 0.240 193 D C 1.163 177.458 176.300 -0.009 0.000 1.250 193 D CA 0.085 54.114 54.000 0.048 0.000 0.967 193 D CB 0.848 41.635 40.800 -0.021 0.000 1.059 193 D HN 0.499 nan 8.370 nan 0.000 0.512 194 L N 2.980 124.208 121.223 0.009 0.000 2.083 194 L HA -0.165 4.175 4.340 0.000 0.000 0.209 194 L C 2.438 179.208 176.870 -0.166 0.000 1.083 194 L CA 0.926 55.726 54.840 -0.067 0.000 0.752 194 L CB -0.307 41.685 42.059 -0.111 0.000 0.899 194 L HN 0.355 nan 8.230 nan 0.000 0.433 195 K N 0.703 120.894 120.400 -0.348 0.000 2.103 195 K HA -0.183 4.137 4.320 0.000 0.000 0.207 195 K C 1.976 178.159 176.600 -0.695 0.000 1.048 195 K CA 1.470 57.179 56.287 -0.963 0.000 0.930 195 K CB -0.020 31.997 32.500 -0.805 0.000 0.716 195 K HN 0.290 nan 8.250 nan 0.000 0.444 196 A N 0.293 122.912 122.820 -0.335 0.000 2.132 196 A HA 0.033 4.353 4.320 0.000 0.000 0.213 196 A C 1.537 179.061 177.584 -0.100 0.000 1.154 196 A CA 0.575 52.490 52.037 -0.204 0.000 0.753 196 A CB 0.094 19.011 19.000 -0.138 0.000 0.826 196 A HN 0.114 nan 8.150 nan 0.000 0.469 197 K N -0.926 119.435 120.400 -0.064 0.000 2.335 197 K HA 0.394 4.714 4.320 0.000 0.000 0.195 197 K C 0.087 176.784 176.600 0.162 0.000 1.058 197 K CA 0.404 56.700 56.287 0.015 0.000 0.988 197 K CB 0.156 32.647 32.500 -0.014 0.000 0.880 197 K HN 0.409 nan 8.250 nan 0.000 0.513 198 L N 2.147 123.456 121.223 0.142 0.000 2.333 198 L HA 0.399 4.739 4.340 0.000 0.000 0.263 198 L C -2.385 174.721 176.870 0.394 0.000 1.014 198 L CA -2.299 52.661 54.840 0.201 0.000 0.820 198 L CB 2.432 44.535 42.059 0.074 0.000 1.352 198 L HN -0.134 nan 8.230 nan 0.000 0.421 199 P HA 0.093 nan 4.420 nan 0.000 0.274 199 P C -0.167 177.269 177.300 0.227 0.000 1.260 199 P CA -0.224 63.075 63.100 0.331 0.000 0.793 199 P CB 0.836 32.597 31.700 0.101 0.000 1.048 200 E N -0.056 119.910 120.200 -0.390 0.000 2.077 200 E HA -0.146 4.204 4.350 0.000 0.000 0.193 200 E C 0.428 176.793 176.600 -0.391 0.000 0.989 200 E CA 1.194 56.982 56.400 -1.021 0.000 0.800 200 E CB -0.101 28.945 29.700 -1.089 0.000 0.746 200 E HN 0.376 nan 8.360 nan 0.000 0.452 201 R N 0.810 121.181 120.500 -0.215 0.000 2.294 201 R HA 0.333 4.673 4.340 0.000 0.000 0.319 201 R C -0.466 175.786 176.300 -0.081 0.000 0.984 201 R CA -0.422 55.612 56.100 -0.111 0.000 0.861 201 R CB 1.741 31.981 30.300 -0.100 0.000 1.104 201 R HN -0.049 nan 8.270 nan 0.000 0.451 202 V N -1.210 118.669 119.914 -0.059 0.000 3.182 202 V HA 0.648 4.768 4.120 0.000 0.000 0.308 202 V C -1.006 175.019 176.094 -0.116 0.000 1.240 202 V CA -1.165 61.056 62.300 -0.133 0.000 1.063 202 V CB 2.517 34.198 31.823 -0.238 0.000 1.076 202 V HN 0.602 nan 8.190 nan 0.000 0.446 203 K N 0.718 120.983 120.400 -0.226 0.000 2.371 203 K HA 0.696 5.016 4.320 0.000 0.000 0.251 203 K C -1.863 174.500 176.600 -0.395 0.000 0.934 203 K CA -0.335 55.859 56.287 -0.156 0.000 0.798 203 K CB 2.275 34.687 32.500 -0.147 0.000 1.204 203 K HN 0.580 nan 8.250 nan 0.000 0.427 204 F N 0.250 120.051 119.950 -0.249 0.000 2.440 204 F HA 0.704 5.231 4.527 0.000 0.000 0.328 204 F C 1.039 176.529 175.800 -0.517 0.000 1.070 204 F CA 0.025 57.789 58.000 -0.394 0.000 1.011 204 F CB 2.039 40.990 39.000 -0.081 0.000 1.226 204 F HN 0.694 nan 8.300 nan 0.000 0.491 205 G N 0.331 108.559 108.800 -0.953 0.000 2.335 205 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 205 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 205 G C -2.277 171.749 174.900 -1.456 0.000 1.261 205 G CA -0.836 43.561 45.100 -1.172 0.000 0.871 205 G HN 0.274 nan 8.290 nan 0.000 0.491 206 F N 0.040 119.774 119.950 -0.359 0.000 2.576 206 F HA 0.852 5.379 4.527 0.000 0.000 0.313 206 F C 0.431 176.301 175.800 0.116 0.000 1.078 206 F CA -0.774 57.164 58.000 -0.102 0.000 0.921 206 F CB 2.663 41.483 39.000 -0.301 0.000 1.232 206 F HN 0.559 nan 8.300 nan 0.000 0.459 207 S N 1.188 117.015 115.700 0.210 0.000 2.546 207 S HA 0.949 5.419 4.470 0.000 0.000 0.274 207 S C -1.460 173.036 174.600 -0.173 0.000 1.121 207 S CA -0.270 57.895 58.200 -0.058 0.000 0.887 207 S CB 1.573 64.551 63.200 -0.370 0.000 1.094 207 S HN 1.121 nan 8.310 nan 0.000 0.474 208 A N 1.834 124.504 122.820 -0.250 0.000 2.606 208 A HA 0.927 5.247 4.320 0.000 0.000 0.293 208 A C -0.666 176.707 177.584 -0.353 0.000 1.082 208 A CA -0.310 51.469 52.037 -0.430 0.000 0.685 208 A CB 1.420 20.014 19.000 -0.676 0.000 1.284 208 A HN 1.763 nan 8.150 nan 0.000 0.408 209 S N -0.516 114.969 115.700 -0.358 0.000 2.625 209 S HA 0.929 5.399 4.470 0.000 0.000 0.271 209 S C -0.194 174.373 174.600 -0.055 0.000 1.161 209 S CA -0.137 57.961 58.200 -0.170 0.000 0.820 209 S CB 1.229 64.338 63.200 -0.151 0.000 1.137 209 S HN 2.300 nan 8.310 nan 0.000 0.470 210 G N 0.070 108.851 108.800 -0.031 0.000 2.766 210 G HA2 0.791 4.751 3.960 0.000 0.000 0.288 210 G HA3 0.791 4.751 3.960 0.000 0.000 0.288 210 G C -0.568 174.297 174.900 -0.058 0.000 1.408 210 G CA -0.209 44.880 45.100 -0.018 0.000 0.852 210 G HN 1.575 nan 8.290 nan 0.000 0.487 211 S N -1.422 114.234 115.700 -0.073 0.000 2.921 211 S HA 0.489 4.959 4.470 0.000 0.000 0.315 211 S C 1.310 175.876 174.600 -0.057 0.000 1.087 211 S CA -0.220 57.941 58.200 -0.066 0.000 0.877 211 S CB 0.915 64.065 63.200 -0.083 0.000 1.340 211 S HN 0.830 nan 8.310 nan 0.000 0.622 212 L N 0.291 121.500 121.223 -0.022 0.000 2.056 212 L HA 0.225 4.565 4.340 0.000 0.000 0.207 212 L C 2.028 178.963 176.870 0.109 0.000 1.078 212 L CA 1.977 56.831 54.840 0.024 0.000 0.749 212 L CB -0.957 41.120 42.059 0.031 0.000 0.901 212 L HN 0.910 nan 8.230 nan 0.000 0.433 213 G N -1.331 107.521 108.800 0.087 0.000 2.719 213 G HA2 0.119 4.079 3.960 0.000 0.000 0.211 213 G HA3 0.119 4.079 3.960 0.000 0.000 0.211 213 G C 0.701 175.704 174.900 0.171 0.000 1.140 213 G CA 0.392 45.594 45.100 0.169 0.000 0.790 213 G HN 0.462 nan 8.290 nan 0.000 0.529 214 G N 0.555 109.368 108.800 0.022 0.000 2.377 214 G HA2 0.619 4.579 3.960 0.000 0.000 0.316 214 G HA3 0.619 4.579 3.960 0.000 0.000 0.316 214 G C -0.454 174.422 174.900 -0.041 0.000 1.115 214 G CA -0.621 44.472 45.100 -0.012 0.000 0.952 214 G HN 0.254 nan 8.290 nan 0.000 0.441 215 R N 1.444 121.927 120.500 -0.029 0.000 2.739 215 R HA 0.670 5.010 4.340 0.000 0.000 0.271 215 R C -0.895 175.358 176.300 -0.078 0.000 1.010 215 R CA -0.936 55.083 56.100 -0.134 0.000 0.897 215 R CB 2.477 32.492 30.300 -0.474 0.000 1.236 215 R HN 0.766 nan 8.270 nan 0.000 0.466 216 Q N 0.825 120.528 119.800 -0.162 0.000 2.776 216 Q HA 0.327 4.667 4.340 0.000 0.000 0.289 216 Q C -1.443 174.332 176.000 -0.375 0.000 0.912 216 Q CA -0.893 54.775 55.803 -0.225 0.000 0.789 216 Q CB 0.985 29.581 28.738 -0.237 0.000 1.498 216 Q HN 0.522 nan 8.270 nan 0.000 0.408 217 I N 2.190 122.606 120.570 -0.256 0.000 2.452 217 I HA 0.201 4.371 4.170 0.000 0.000 0.287 217 I C -0.637 175.327 176.117 -0.255 0.000 1.079 217 I CA -0.154 61.036 61.300 -0.184 0.000 1.387 217 I CB 0.226 38.185 38.000 -0.067 0.000 1.404 217 I HN 0.503 nan 8.210 nan 0.000 0.522 218 H N 6.763 125.837 119.070 0.006 0.000 2.638 218 H HA 0.583 5.139 4.556 0.000 0.000 0.317 218 H C -0.869 174.457 175.328 -0.002 0.000 1.006 218 H CA -0.513 55.536 56.048 0.001 0.000 1.222 218 H CB 1.064 30.806 29.762 -0.034 0.000 1.419 218 H HN 0.391 nan 8.280 nan 0.000 0.489 219 L N 4.123 125.425 121.223 0.132 0.000 2.365 219 L HA 0.442 4.782 4.340 0.000 0.000 0.273 219 L C -0.715 176.197 176.870 0.070 0.000 1.000 219 L CA -0.924 53.967 54.840 0.086 0.000 0.819 219 L CB 1.932 44.045 42.059 0.091 0.000 1.284 219 L HN 0.505 nan 8.230 nan 0.000 0.418 220 I N 2.718 123.279 120.570 -0.015 0.000 2.339 220 I HA 0.339 4.510 4.170 0.000 0.000 0.290 220 I C 0.786 176.982 176.117 0.132 0.000 0.994 220 I CA -0.065 61.176 61.300 -0.098 0.000 1.191 220 I CB 1.638 39.398 38.000 -0.399 0.000 1.343 220 I HN 0.713 nan 8.210 nan 0.000 0.458 221 R N 2.993 123.609 120.500 0.192 0.000 2.167 221 R HA 0.158 4.498 4.340 0.000 0.000 0.201 221 R C 0.279 176.777 176.300 0.329 0.000 1.024 221 R CA 0.382 56.636 56.100 0.258 0.000 1.053 221 R CB 0.333 30.716 30.300 0.140 0.000 0.987 221 R HN 0.767 nan 8.270 nan 0.000 0.493 222 S N -1.589 114.315 115.700 0.339 0.000 2.625 222 S HA 0.569 5.039 4.470 0.000 0.000 0.271 222 S C -2.037 172.940 174.600 0.628 0.000 1.161 222 S CA -0.931 57.486 58.200 0.362 0.000 0.820 222 S CB 2.228 65.555 63.200 0.213 0.000 1.137 222 S HN 0.253 nan 8.310 nan 0.000 0.470 223 W N 1.807 123.376 121.300 0.450 0.000 4.000 223 W HA 0.583 5.244 4.660 0.000 0.000 0.302 223 W C -1.401 175.443 176.519 0.542 0.000 1.206 223 W CA -0.386 57.316 57.345 0.595 0.000 1.286 223 W CB 1.197 31.147 29.460 0.816 0.000 1.234 223 W HN 1.177 nan 8.180 nan 0.000 0.477 224 S N 4.380 120.305 115.700 0.376 0.000 2.566 224 S HA 0.921 5.391 4.470 0.000 0.000 0.298 224 S C -1.371 173.042 174.600 -0.312 0.000 1.083 224 S CA -0.597 57.571 58.200 -0.053 0.000 0.978 224 S CB 2.898 66.091 63.200 -0.010 0.000 1.073 224 S HN 0.723 nan 8.310 nan 0.000 0.491 225 F N 0.128 119.480 119.950 -0.997 0.000 2.665 225 F HA 0.656 5.184 4.527 0.000 0.000 0.308 225 F C -1.678 173.599 175.800 -0.871 0.000 1.112 225 F CA -0.085 57.285 58.000 -1.050 0.000 0.972 225 F CB 1.783 39.709 39.000 -1.789 0.000 1.295 225 F HN 0.764 nan 8.300 nan 0.000 0.440 226 T N 3.063 116.929 114.554 -1.148 0.000 3.237 226 T HA 0.541 4.891 4.350 0.000 0.000 0.319 226 T C -1.457 172.746 174.700 -0.828 0.000 1.037 226 T CA -0.772 60.911 62.100 -0.694 0.000 1.048 226 T CB 1.313 69.961 68.868 -0.368 0.000 1.081 226 T HN 0.738 nan 8.240 nan 0.000 0.455 227 S N 1.822 117.259 115.700 -0.439 0.000 2.513 227 S HA 0.878 5.348 4.470 0.000 0.000 0.299 227 S C -0.685 173.922 174.600 0.012 0.000 1.087 227 S CA -0.759 57.357 58.200 -0.140 0.000 1.012 227 S CB 1.980 65.261 63.200 0.136 0.000 1.044 227 S HN 0.513 nan 8.310 nan 0.000 0.485 228 T N 2.898 117.485 114.554 0.055 0.000 2.879 228 T HA 0.557 4.907 4.350 0.000 0.000 0.290 228 T C -1.453 173.305 174.700 0.097 0.000 0.993 228 T CA -0.465 61.669 62.100 0.057 0.000 0.975 228 T CB 1.230 70.108 68.868 0.017 0.000 0.981 228 T HN 0.673 nan 8.240 nan 0.000 0.439 229 L N 4.618 125.899 121.223 0.098 0.000 2.325 229 L HA 0.641 4.981 4.340 0.000 0.000 0.281 229 L C -0.772 176.146 176.870 0.079 0.000 1.004 229 L CA -0.655 54.251 54.840 0.111 0.000 0.823 229 L CB 0.802 42.937 42.059 0.126 0.000 1.236 229 L HN 0.654 nan 8.230 nan 0.000 0.415 230 I N 5.182 125.797 120.570 0.075 0.000 2.533 230 I HA 0.184 4.354 4.170 0.000 0.000 0.284 230 I C 0.984 177.135 176.117 0.057 0.000 1.109 230 I CA 0.458 61.791 61.300 0.055 0.000 1.412 230 I CB 0.864 38.893 38.000 0.048 0.000 1.396 230 I HN 0.899 nan 8.210 nan 0.000 0.543 231 T N 1.351 115.932 114.554 0.045 0.000 2.638 231 T HA 0.476 4.826 4.350 0.000 0.000 0.169 231 T C 0.382 175.101 174.700 0.033 0.000 0.790 231 T CA -0.058 62.067 62.100 0.041 0.000 1.151 231 T CB 1.058 69.948 68.868 0.036 0.000 2.581 231 T HN 0.533 nan 8.240 nan 0.000 0.391 232 T N 0.000 114.570 114.554 0.026 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.112 62.100 0.021 0.000 1.349 232 T CB 0.000 68.880 68.868 0.020 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658