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 1v6l_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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 E N 1.073 121.296 120.200 0.040 0.000 2.044 2 E HA 0.510 4.860 4.350 0.000 0.000 0.282 2 E C -0.792 175.837 176.600 0.048 0.000 1.031 2 E CA -0.000 56.426 56.400 0.043 0.000 0.824 2 E CB 0.688 30.418 29.700 0.051 0.000 1.076 2 E HN 0.526 nan 8.360 nan 0.000 0.395 3 T N 3.248 117.824 114.554 0.036 0.000 2.797 3 T HA 0.354 4.704 4.350 0.000 0.000 0.279 3 T C -0.763 173.960 174.700 0.037 0.000 0.991 3 T CA -0.507 61.609 62.100 0.027 0.000 0.979 3 T CB 1.377 70.244 68.868 -0.002 0.000 0.943 3 T HN 0.162 nan 8.240 nan 0.000 0.444 4 V N 3.921 123.867 119.914 0.053 0.000 2.409 4 V HA 0.759 4.879 4.120 0.000 0.000 0.291 4 V C -0.198 175.904 176.094 0.014 0.000 1.020 4 V CA -0.598 61.755 62.300 0.089 0.000 0.848 4 V CB 1.509 33.440 31.823 0.180 0.000 0.990 4 V HN 1.035 nan 8.190 nan 0.000 0.430 5 S N 5.547 121.228 115.700 -0.032 0.000 2.536 5 S HA 0.930 5.400 4.470 0.000 0.000 0.271 5 S C -1.118 173.385 174.600 -0.162 0.000 1.134 5 S CA -0.660 57.420 58.200 -0.201 0.000 0.897 5 S CB 2.208 65.295 63.200 -0.189 0.000 1.094 5 S HN 0.978 nan 8.310 nan 0.000 0.473 6 F N -0.172 119.598 119.950 -0.300 0.000 2.686 6 F HA 0.870 5.398 4.527 0.000 0.000 0.311 6 F C -1.253 174.245 175.800 -0.504 0.000 1.128 6 F CA -1.043 56.684 58.000 -0.455 0.000 0.946 6 F CB 1.172 39.773 39.000 -0.665 0.000 1.336 6 F HN 0.724 nan 8.300 nan 0.000 0.457 7 N N 0.628 119.156 118.700 -0.286 0.000 2.397 7 N HA 0.613 5.353 4.740 0.000 0.000 0.291 7 N C -2.413 172.843 175.510 -0.423 0.000 1.065 7 N CA -0.433 52.463 53.050 -0.256 0.000 0.884 7 N CB 1.451 39.839 38.487 -0.167 0.000 1.551 7 N HN 0.591 nan 8.380 nan 0.000 0.487 8 F N 2.152 122.127 119.950 0.041 0.000 2.460 8 F HA 0.464 4.991 4.527 0.000 0.000 0.341 8 F C 1.064 176.740 175.800 -0.207 0.000 1.130 8 F CA -0.834 57.065 58.000 -0.168 0.000 0.962 8 F CB 1.747 40.513 39.000 -0.391 0.000 1.171 8 F HN 0.489 nan 8.300 nan 0.000 0.436 9 N N 1.173 119.861 118.700 -0.021 0.000 2.280 9 N HA 0.053 4.793 4.740 0.000 0.000 0.192 9 N C -0.431 175.039 175.510 -0.068 0.000 1.109 9 N CA 0.306 53.346 53.050 -0.018 0.000 0.855 9 N CB 0.604 39.091 38.487 0.001 0.000 0.974 9 N HN 0.595 nan 8.380 nan 0.000 0.482 10 S N -0.985 114.582 115.700 -0.222 0.000 2.680 10 S HA 0.491 4.961 4.470 0.000 0.000 0.284 10 S C -1.351 173.032 174.600 -0.362 0.000 1.055 10 S CA -0.911 57.175 58.200 -0.190 0.000 0.849 10 S CB 0.440 63.639 63.200 -0.002 0.000 1.068 10 S HN -0.063 nan 8.310 nan 0.000 0.453 11 F N 1.244 121.264 119.950 0.115 0.000 2.631 11 F HA 0.920 5.447 4.527 0.000 0.000 0.350 11 F C 0.793 176.644 175.800 0.084 0.000 1.080 11 F CA -0.111 57.933 58.000 0.074 0.000 1.026 11 F CB 1.930 40.952 39.000 0.036 0.000 1.347 11 F HN 1.036 nan 8.300 nan 0.000 0.501 12 S N -1.448 114.439 115.700 0.313 0.000 2.537 12 S HA 0.420 4.891 4.470 0.000 0.000 0.271 12 S C -1.619 173.081 174.600 0.167 0.000 1.148 12 S CA -1.218 57.088 58.200 0.177 0.000 0.868 12 S CB 1.417 64.697 63.200 0.133 0.000 1.115 12 S HN 0.569 nan 8.310 nan 0.000 0.461 13 E N 0.583 120.794 120.200 0.018 0.000 2.290 13 E HA 0.483 4.833 4.350 0.000 0.000 0.277 13 E C 1.053 177.689 176.600 0.061 0.000 1.035 13 E CA 0.264 56.627 56.400 -0.062 0.000 0.873 13 E CB 0.682 30.276 29.700 -0.177 0.000 1.029 13 E HN 1.249 nan 8.360 nan 0.000 0.419 14 G N 3.795 112.680 108.800 0.142 0.000 2.231 14 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 14 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 14 G C 0.160 175.132 174.900 0.121 0.000 0.996 14 G CA -0.208 44.957 45.100 0.107 0.000 0.645 14 G HN 0.619 nan 8.290 nan 0.000 0.498 15 N N 2.133 120.935 118.700 0.170 0.000 2.399 15 N HA 0.324 5.064 4.740 0.000 0.000 0.259 15 N C -0.275 175.280 175.510 0.075 0.000 1.160 15 N CA -1.025 52.104 53.050 0.132 0.000 0.946 15 N CB 1.189 39.779 38.487 0.172 0.000 1.156 15 N HN 0.121 nan 8.380 nan 0.000 0.489 16 P HA -0.158 nan 4.420 nan 0.000 0.223 16 P C 0.609 177.847 177.300 -0.103 0.000 1.144 16 P CA 0.832 63.916 63.100 -0.026 0.000 0.783 16 P CB 0.168 31.856 31.700 -0.020 0.000 0.771 17 A N -0.730 122.037 122.820 -0.089 0.000 2.235 17 A HA 0.107 4.427 4.320 0.000 0.000 0.208 17 A C 1.080 178.476 177.584 -0.313 0.000 1.172 17 A CA 0.566 52.480 52.037 -0.205 0.000 0.786 17 A CB -0.430 18.572 19.000 0.002 0.000 0.804 17 A HN 0.100 nan 8.150 nan 0.000 0.479 18 I N -0.124 120.277 120.570 -0.282 0.000 2.582 18 I HA 0.232 4.403 4.170 0.000 0.000 0.292 18 I C -0.955 174.802 176.117 -0.601 0.000 1.066 18 I CA -0.674 60.349 61.300 -0.462 0.000 1.053 18 I CB 1.507 39.152 38.000 -0.592 0.000 1.241 18 I HN 0.148 nan 8.210 nan 0.000 0.421 19 N N 5.291 123.657 118.700 -0.556 0.000 2.425 19 N HA 0.486 5.226 4.740 0.000 0.000 0.268 19 N C -1.367 173.825 175.510 -0.531 0.000 0.991 19 N CA -0.407 52.392 53.050 -0.418 0.000 0.931 19 N CB 1.255 39.603 38.487 -0.232 0.000 1.130 19 N HN 0.235 nan 8.380 nan 0.000 0.493 20 F N 1.737 121.655 119.950 -0.054 0.000 2.411 20 F HA 0.327 4.854 4.527 0.000 0.000 0.352 20 F C 0.369 176.142 175.800 -0.045 0.000 1.123 20 F CA -0.585 57.382 58.000 -0.055 0.000 1.044 20 F CB 1.247 40.213 39.000 -0.057 0.000 1.135 20 F HN 0.194 nan 8.300 nan 0.000 0.461 21 Q N 2.089 121.955 119.800 0.111 0.000 2.340 21 Q HA 0.644 4.985 4.340 0.000 0.000 0.268 21 Q C 0.409 176.428 176.000 0.033 0.000 1.031 21 Q CA -0.624 55.209 55.803 0.050 0.000 0.804 21 Q CB 2.535 31.281 28.738 0.013 0.000 1.286 21 Q HN 0.921 nan 8.270 nan 0.000 0.448 22 G N 2.484 111.291 108.800 0.013 0.000 2.512 22 G HA2 -0.264 3.696 3.960 0.000 0.000 0.240 22 G HA3 -0.264 3.696 3.960 0.000 0.000 0.240 22 G C -0.221 174.673 174.900 -0.010 0.000 1.246 22 G CA -0.068 45.026 45.100 -0.010 0.000 0.919 22 G HN 0.718 nan 8.290 nan 0.000 0.577 23 D N 0.773 121.158 120.400 -0.025 0.000 2.338 23 D HA 0.202 4.843 4.640 0.000 0.000 0.239 23 D C 1.508 177.788 176.300 -0.034 0.000 1.095 23 D CA 0.568 54.550 54.000 -0.031 0.000 0.888 23 D CB -0.109 40.670 40.800 -0.035 0.000 0.899 23 D HN 0.451 nan 8.370 nan 0.000 0.525 24 V N 0.539 120.443 119.914 -0.016 0.000 3.032 24 V HA 0.132 4.252 4.120 0.000 0.000 0.307 24 V C 0.887 176.920 176.094 -0.101 0.000 1.097 24 V CA 0.415 62.703 62.300 -0.019 0.000 1.191 24 V CB 1.161 33.044 31.823 0.099 0.000 0.964 24 V HN 0.107 nan 8.190 nan 0.000 0.494 25 T N 2.711 117.184 114.554 -0.134 0.000 2.889 25 T HA 0.562 4.912 4.350 0.000 0.000 0.315 25 T C -1.394 173.192 174.700 -0.190 0.000 1.291 25 T CA -0.440 61.545 62.100 -0.191 0.000 1.028 25 T CB 1.707 70.506 68.868 -0.114 0.000 1.235 25 T HN 0.409 nan 8.240 nan 0.000 0.491 26 V N 5.321 125.104 119.914 -0.220 0.000 2.384 26 V HA 0.496 4.616 4.120 0.000 0.000 0.287 26 V C 0.364 176.422 176.094 -0.060 0.000 1.020 26 V CA -0.827 61.398 62.300 -0.125 0.000 0.850 26 V CB 1.130 32.869 31.823 -0.141 0.000 0.987 26 V HN 0.775 nan 8.190 nan 0.000 0.436 27 L N 3.272 124.487 121.223 -0.013 0.000 2.466 27 L HA 0.263 4.604 4.340 0.000 0.000 0.257 27 L C 1.750 178.629 176.870 0.015 0.000 1.189 27 L CA -0.161 54.679 54.840 -0.001 0.000 0.813 27 L CB 0.915 42.981 42.059 0.013 0.000 1.118 27 L HN 0.817 nan 8.230 nan 0.000 0.471 28 S N -0.541 115.166 115.700 0.012 0.000 2.547 28 S HA -0.117 4.353 4.470 0.000 0.000 0.235 28 S C 1.085 175.703 174.600 0.030 0.000 0.980 28 S CA 0.732 58.942 58.200 0.017 0.000 0.941 28 S CB -0.568 62.639 63.200 0.010 0.000 0.763 28 S HN 0.841 nan 8.310 nan 0.000 0.532 29 N N 0.973 119.696 118.700 0.039 0.000 2.280 29 N HA 0.190 4.931 4.740 0.000 0.000 0.192 29 N C 1.226 176.779 175.510 0.071 0.000 1.109 29 N CA 0.708 53.786 53.050 0.047 0.000 0.855 29 N CB -0.254 38.259 38.487 0.044 0.000 0.974 29 N HN 0.566 nan 8.380 nan 0.000 0.482 30 G N 0.086 108.939 108.800 0.089 0.000 2.175 30 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 30 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 30 G C -0.429 174.612 174.900 0.236 0.000 0.982 30 G CA -0.154 45.031 45.100 0.141 0.000 0.641 30 G HN 0.523 nan 8.290 nan 0.000 0.527 31 N N -0.106 118.697 118.700 0.171 0.000 2.530 31 N HA 0.537 5.277 4.740 0.000 0.000 0.277 31 N C -0.030 175.551 175.510 0.118 0.000 1.168 31 N CA -0.345 52.813 53.050 0.181 0.000 0.979 31 N CB 0.953 39.503 38.487 0.104 0.000 1.141 31 N HN 0.198 nan 8.380 nan 0.000 0.459 32 I N 1.637 122.234 120.570 0.045 0.000 2.315 32 I HA 0.076 4.246 4.170 0.000 0.000 0.291 32 I C 0.064 176.146 176.117 -0.058 0.000 1.006 32 I CA -0.290 60.963 61.300 -0.079 0.000 1.265 32 I CB 1.299 39.118 38.000 -0.302 0.000 1.387 32 I HN 0.434 nan 8.210 nan 0.000 0.475 33 Q N 6.567 126.341 119.800 -0.043 0.000 2.372 33 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 33 Q C 0.025 176.010 176.000 -0.025 0.000 0.993 33 Q CA -0.522 55.269 55.803 -0.021 0.000 0.854 33 Q CB 1.388 30.116 28.738 -0.018 0.000 1.231 33 Q HN 0.739 nan 8.270 nan 0.000 0.462 34 L N 2.132 123.349 121.223 -0.011 0.000 2.005 34 L HA -0.020 4.320 4.340 0.000 0.000 0.207 34 L C 1.359 178.212 176.870 -0.028 0.000 1.072 34 L CA 1.299 56.120 54.840 -0.031 0.000 0.744 34 L CB -0.492 41.521 42.059 -0.077 0.000 0.895 34 L HN 0.688 nan 8.230 nan 0.000 0.433 35 T N -2.899 111.664 114.554 0.015 0.000 2.944 35 T HA 0.224 4.574 4.350 0.000 0.000 0.284 35 T C -0.115 174.586 174.700 0.001 0.000 1.010 35 T CA -0.806 61.297 62.100 0.005 0.000 1.025 35 T CB 1.813 70.703 68.868 0.036 0.000 1.079 35 T HN -0.008 nan 8.240 nan 0.000 0.516 36 N N 1.665 120.353 118.700 -0.021 0.000 2.426 36 N HA 0.121 4.861 4.740 0.000 0.000 0.257 36 N C 0.698 176.182 175.510 -0.043 0.000 1.002 36 N CA -0.630 52.402 53.050 -0.030 0.000 0.942 36 N CB 0.835 39.304 38.487 -0.030 0.000 1.112 36 N HN 0.447 nan 8.380 nan 0.000 0.499 37 L N 3.352 124.541 121.223 -0.057 0.000 2.349 37 L HA -0.071 4.269 4.340 0.000 0.000 0.220 37 L C 1.556 178.376 176.870 -0.084 0.000 1.130 37 L CA 1.089 55.867 54.840 -0.104 0.000 0.791 37 L CB -0.734 41.266 42.059 -0.099 0.000 0.918 37 L HN 0.593 nan 8.230 nan 0.000 0.444 38 N N -1.002 117.678 118.700 -0.033 0.000 2.325 38 N HA 0.025 4.765 4.740 0.000 0.000 0.182 38 N C 0.509 176.023 175.510 0.006 0.000 1.088 38 N CA 0.182 53.234 53.050 0.003 0.000 0.879 38 N CB 0.656 39.148 38.487 0.010 0.000 0.983 38 N HN 0.340 nan 8.380 nan 0.000 0.471 39 K N 1.097 121.490 120.400 -0.012 0.000 2.144 39 K HA 0.338 4.658 4.320 0.000 0.000 0.270 39 K C -0.304 176.291 176.600 -0.008 0.000 1.005 39 K CA -0.428 55.854 56.287 -0.009 0.000 0.932 39 K CB 2.195 34.684 32.500 -0.018 0.000 1.021 39 K HN -0.258 nan 8.250 nan 0.000 0.462 40 V N 3.277 123.191 119.914 0.001 0.000 2.583 40 V HA 0.008 4.129 4.120 0.000 0.000 0.287 40 V C 0.434 176.521 176.094 -0.013 0.000 1.051 40 V CA -0.171 62.131 62.300 0.003 0.000 1.010 40 V CB 0.488 32.317 31.823 0.010 0.000 0.988 40 V HN 0.936 nan 8.190 nan 0.000 0.478 41 N N 1.937 120.626 118.700 -0.019 0.000 2.725 41 N HA -0.174 4.566 4.740 0.000 0.000 0.251 41 N C 0.245 175.731 175.510 -0.040 0.000 1.031 41 N CA 0.477 53.509 53.050 -0.031 0.000 0.720 41 N CB -0.329 38.143 38.487 -0.025 0.000 0.930 41 N HN 0.696 nan 8.380 nan 0.000 0.543 42 S N 0.208 115.883 115.700 -0.043 0.000 2.562 42 S HA 0.432 4.902 4.470 0.000 0.000 0.281 42 S C 0.029 174.585 174.600 -0.072 0.000 1.333 42 S CA -0.237 57.933 58.200 -0.049 0.000 1.052 42 S CB 0.924 64.100 63.200 -0.041 0.000 0.884 42 S HN 0.186 nan 8.310 nan 0.000 0.506 43 V N 3.382 123.250 119.914 -0.077 0.000 2.668 43 V HA 0.738 4.858 4.120 0.000 0.000 0.304 43 V C 0.340 176.381 176.094 -0.088 0.000 1.071 43 V CA -0.403 61.834 62.300 -0.106 0.000 0.894 43 V CB 1.802 33.559 31.823 -0.110 0.000 1.008 43 V HN 1.041 nan 8.190 nan 0.000 0.425 44 G N 4.194 112.932 108.800 -0.102 0.000 2.662 44 G HA2 0.805 4.765 3.960 0.000 0.000 0.302 44 G HA3 0.805 4.765 3.960 0.000 0.000 0.302 44 G C -1.241 173.625 174.900 -0.057 0.000 1.389 44 G CA -0.794 44.269 45.100 -0.061 0.000 0.998 44 G HN 0.588 nan 8.290 nan 0.000 0.502 45 R N 0.470 120.966 120.500 -0.007 0.000 2.725 45 R HA 0.722 5.062 4.340 0.000 0.000 0.277 45 R C -1.732 174.598 176.300 0.050 0.000 0.987 45 R CA -0.929 55.192 56.100 0.035 0.000 0.901 45 R CB 2.851 33.181 30.300 0.049 0.000 1.207 45 R HN 0.434 nan 8.270 nan 0.000 0.463 46 V N 4.154 124.094 119.914 0.043 0.000 2.656 46 V HA 0.641 4.761 4.120 0.000 0.000 0.307 46 V C -1.333 174.714 176.094 -0.080 0.000 1.051 46 V CA -0.731 61.526 62.300 -0.071 0.000 0.893 46 V CB 1.856 33.618 31.823 -0.101 0.000 0.999 46 V HN 0.589 nan 8.190 nan 0.000 0.426 47 L N 5.511 126.643 121.223 -0.152 0.000 2.388 47 L HA 0.503 4.843 4.340 0.000 0.000 0.264 47 L C -1.310 175.545 176.870 -0.026 0.000 0.998 47 L CA -0.886 53.894 54.840 -0.100 0.000 0.817 47 L CB 2.175 44.139 42.059 -0.158 0.000 1.338 47 L HN 0.698 nan 8.230 nan 0.000 0.414 48 Y N 1.423 121.720 120.300 -0.005 0.000 2.496 48 Y HA 0.218 4.769 4.550 0.000 0.000 0.334 48 Y C 1.102 176.909 175.900 -0.155 0.000 1.080 48 Y CA 0.057 58.074 58.100 -0.138 0.000 1.355 48 Y CB 1.541 39.839 38.460 -0.269 0.000 1.193 48 Y HN 0.730 nan 8.280 nan 0.000 0.523 49 A N 6.453 128.924 122.820 -0.582 0.000 1.948 49 A HA -0.207 4.113 4.320 0.000 0.000 0.220 49 A C 1.340 178.691 177.584 -0.389 0.000 1.177 49 A CA 1.243 53.017 52.037 -0.438 0.000 0.636 49 A CB -0.526 18.236 19.000 -0.398 0.000 0.815 49 A HN 0.798 nan 8.150 nan 0.000 0.449 50 M N 1.931 121.181 119.600 -0.583 0.000 2.146 50 M HA 0.223 4.704 4.480 0.000 0.000 0.352 50 M C -2.408 173.877 176.300 -0.025 0.000 1.343 50 M CA -2.322 52.830 55.300 -0.247 0.000 1.115 50 M CB 1.050 33.548 32.600 -0.170 0.000 1.657 50 M HN 0.032 nan 8.290 nan 0.000 0.471 51 P HA 0.116 nan 4.420 nan 0.000 0.271 51 P C -1.138 176.200 177.300 0.064 0.000 1.216 51 P CA -0.254 62.843 63.100 -0.004 0.000 0.776 51 P CB 0.831 32.497 31.700 -0.056 0.000 0.881 52 V N 4.548 124.528 119.914 0.111 0.000 2.472 52 V HA 0.327 4.447 4.120 0.000 0.000 0.290 52 V C 1.057 177.199 176.094 0.080 0.000 1.037 52 V CA -0.727 61.676 62.300 0.171 0.000 0.908 52 V CB 1.353 33.400 31.823 0.372 0.000 0.985 52 V HN 0.520 nan 8.190 nan 0.000 0.454 53 R N 4.285 124.822 120.500 0.061 0.000 2.308 53 R HA 0.304 4.644 4.340 0.000 0.000 0.325 53 R C 1.028 177.358 176.300 0.050 0.000 1.161 53 R CA -0.213 55.873 56.100 -0.022 0.000 1.022 53 R CB 0.233 30.516 30.300 -0.027 0.000 1.091 53 R HN 0.875 nan 8.270 nan 0.000 0.497 54 I N 2.145 122.734 120.570 0.033 0.000 3.059 54 I HA 0.222 4.392 4.170 0.000 0.000 0.270 54 I C -0.023 176.285 176.117 0.318 0.000 1.238 54 I CA -0.224 61.200 61.300 0.207 0.000 1.478 54 I CB -0.025 38.127 38.000 0.254 0.000 1.097 54 I HN 0.366 nan 8.210 nan 0.000 0.455 55 W N 0.290 121.650 121.300 0.099 0.000 3.363 55 W HA 0.603 5.263 4.660 0.000 0.000 0.306 55 W C -1.615 174.944 176.519 0.067 0.000 1.253 55 W CA -1.181 56.217 57.345 0.088 0.000 1.195 55 W CB 0.668 30.178 29.460 0.083 0.000 1.366 55 W HN -0.238 nan 8.180 nan 0.000 0.551 56 S N 1.179 117.117 115.700 0.396 0.000 2.442 56 S HA 0.291 4.762 4.470 0.000 0.000 0.297 56 S C 1.124 175.976 174.600 0.420 0.000 1.131 56 S CA 0.210 58.560 58.200 0.251 0.000 1.092 56 S CB 1.351 64.644 63.200 0.155 0.000 0.998 56 S HN 0.519 nan 8.310 nan 0.000 0.478 57 S N 4.464 120.384 115.700 0.367 0.000 2.453 57 S HA -0.000 4.470 4.470 0.000 0.000 0.231 57 S C 1.799 176.526 174.600 0.211 0.000 1.005 57 S CA 0.610 59.057 58.200 0.412 0.000 0.949 57 S CB -0.394 63.011 63.200 0.343 0.000 0.774 57 S HN 0.806 nan 8.310 nan 0.000 0.510 58 A N 2.390 125.301 122.820 0.152 0.000 1.855 58 A HA 0.032 4.352 4.320 0.000 0.000 0.213 58 A C 2.548 180.188 177.584 0.094 0.000 1.195 58 A CA 1.804 53.901 52.037 0.100 0.000 0.610 58 A CB -1.401 17.643 19.000 0.073 0.000 0.837 58 A HN 0.708 nan 8.150 nan 0.000 0.444 59 T N -4.643 109.976 114.554 0.108 0.000 3.035 59 T HA 0.372 4.723 4.350 0.000 0.000 0.259 59 T C 1.571 176.328 174.700 0.095 0.000 1.078 59 T CA 1.260 63.415 62.100 0.092 0.000 1.132 59 T CB 0.003 68.926 68.868 0.090 0.000 0.900 59 T HN 1.727 nan 8.240 nan 0.000 0.480 60 G N 1.596 110.475 108.800 0.132 0.000 2.179 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 60 G C -0.081 174.880 174.900 0.102 0.000 0.977 60 G CA 0.044 45.202 45.100 0.096 0.000 0.641 60 G HN 0.699 nan 8.290 nan 0.000 0.533 61 N N -0.458 118.326 118.700 0.141 0.000 2.503 61 N HA 0.492 5.232 4.740 0.000 0.000 0.267 61 N C -0.084 175.561 175.510 0.224 0.000 1.214 61 N CA -0.197 52.940 53.050 0.145 0.000 0.959 61 N CB 1.626 40.188 38.487 0.125 0.000 1.142 61 N HN 0.101 nan 8.380 nan 0.000 0.455 62 V N 0.795 120.838 119.914 0.215 0.000 2.769 62 V HA 0.610 4.730 4.120 0.000 0.000 0.312 62 V C 0.134 176.403 176.094 0.292 0.000 1.058 62 V CA -0.928 61.556 62.300 0.305 0.000 0.952 62 V CB 1.597 33.603 31.823 0.305 0.000 1.019 62 V HN 0.765 nan 8.190 nan 0.000 0.445 63 A N 2.335 125.362 122.820 0.345 0.000 2.302 63 A HA 0.711 5.032 4.320 0.000 0.000 0.285 63 A C 0.273 178.099 177.584 0.402 0.000 1.105 63 A CA -0.202 52.026 52.037 0.318 0.000 0.816 63 A CB 0.540 19.728 19.000 0.314 0.000 1.067 63 A HN 0.757 nan 8.150 nan 0.000 0.489 64 S N -0.089 115.775 115.700 0.273 0.000 2.608 64 S HA 0.790 5.260 4.470 0.000 0.000 0.291 64 S C -0.775 173.969 174.600 0.239 0.000 1.146 64 S CA -0.218 58.103 58.200 0.202 0.000 1.043 64 S CB 0.698 63.921 63.200 0.039 0.000 1.037 64 S HN 0.842 nan 8.310 nan 0.000 0.520 65 F N 0.644 120.648 119.950 0.090 0.000 2.619 65 F HA 0.810 5.337 4.527 0.000 0.000 0.308 65 F C -1.714 173.982 175.800 -0.173 0.000 1.097 65 F CA -1.439 56.467 58.000 -0.156 0.000 0.953 65 F CB 0.872 39.728 39.000 -0.241 0.000 1.287 65 F HN 0.373 nan 8.300 nan 0.000 0.446 66 L N 2.504 123.663 121.223 -0.108 0.000 2.376 66 L HA 0.843 5.184 4.340 0.000 0.000 0.275 66 L C -0.939 175.826 176.870 -0.176 0.000 0.987 66 L CA 0.095 54.874 54.840 -0.102 0.000 0.828 66 L CB 1.805 43.783 42.059 -0.135 0.000 1.249 66 L HN 1.044 nan 8.230 nan 0.000 0.409 67 T N 2.759 117.339 114.554 0.043 0.000 2.916 67 T HA 0.846 5.197 4.350 0.000 0.000 0.305 67 T C -1.419 173.389 174.700 0.178 0.000 1.119 67 T CA -0.002 62.189 62.100 0.152 0.000 1.008 67 T CB 1.199 70.366 68.868 0.498 0.000 1.129 67 T HN 0.895 nan 8.240 nan 0.000 0.480 68 S N 2.894 118.743 115.700 0.248 0.000 2.540 68 S HA 0.910 5.380 4.470 0.000 0.000 0.275 68 S C -1.161 173.647 174.600 0.347 0.000 1.123 68 S CA -0.871 57.382 58.200 0.089 0.000 0.907 68 S CB 1.282 64.484 63.200 0.004 0.000 1.081 68 S HN 0.886 nan 8.310 nan 0.000 0.476 69 F N -1.028 119.050 119.950 0.212 0.000 2.685 69 F HA 0.915 5.442 4.527 0.000 0.000 0.315 69 F C -0.679 175.159 175.800 0.063 0.000 1.126 69 F CA -0.898 57.246 58.000 0.240 0.000 0.950 69 F CB 1.213 40.380 39.000 0.277 0.000 1.360 69 F HN 0.780 nan 8.300 nan 0.000 0.469 70 S N 1.114 116.981 115.700 0.280 0.000 2.536 70 S HA 0.903 5.373 4.470 0.000 0.000 0.287 70 S C -1.269 173.408 174.600 0.129 0.000 1.101 70 S CA -0.576 57.647 58.200 0.038 0.000 0.950 70 S CB 2.009 65.209 63.200 -0.001 0.000 1.056 70 S HN 1.257 nan 8.310 nan 0.000 0.481 71 F N -0.865 119.104 119.950 0.032 0.000 2.664 71 F HA 0.881 5.408 4.527 0.000 0.000 0.317 71 F C -0.828 174.979 175.800 0.012 0.000 1.108 71 F CA -1.115 56.878 58.000 -0.011 0.000 0.957 71 F CB 1.266 40.226 39.000 -0.066 0.000 1.365 71 F HN 0.786 nan 8.300 nan 0.000 0.475 72 E N 1.791 122.245 120.200 0.424 0.000 2.308 72 E HA 0.560 4.911 4.350 0.000 0.000 0.275 72 E C -1.921 174.831 176.600 0.254 0.000 0.890 72 E CA -0.927 55.644 56.400 0.286 0.000 0.754 72 E CB 2.121 31.895 29.700 0.124 0.000 1.207 72 E HN 0.825 nan 8.360 nan 0.000 0.426 73 M N 3.634 123.363 119.600 0.215 0.000 2.259 73 M HA 0.408 4.888 4.480 0.000 0.000 0.304 73 M C -0.836 175.472 176.300 0.014 0.000 1.019 73 M CA -0.658 54.679 55.300 0.063 0.000 0.922 73 M CB 2.245 34.901 32.600 0.092 0.000 1.600 73 M HN 0.261 nan 8.290 nan 0.000 0.433 74 K N 1.772 122.140 120.400 -0.053 0.000 2.375 74 K HA 0.403 4.723 4.320 0.000 0.000 0.249 74 K C -1.417 175.142 176.600 -0.067 0.000 0.942 74 K CA -0.723 55.540 56.287 -0.040 0.000 0.806 74 K CB 1.891 34.377 32.500 -0.023 0.000 1.227 74 K HN 0.549 nan 8.250 nan 0.000 0.430 75 D N 3.103 123.481 120.400 -0.037 0.000 2.344 75 D HA 0.279 4.919 4.640 0.000 0.000 0.244 75 D C 0.228 176.516 176.300 -0.020 0.000 1.134 75 D CA -0.025 53.958 54.000 -0.028 0.000 0.930 75 D CB 0.844 41.645 40.800 0.003 0.000 1.175 75 D HN 0.503 nan 8.370 nan 0.000 0.437 76 I N -3.124 117.440 120.570 -0.010 0.000 2.689 76 I HA 0.414 4.584 4.170 0.000 0.000 0.299 76 I C -0.123 176.068 176.117 0.123 0.000 1.059 76 I CA -1.255 60.057 61.300 0.021 0.000 1.055 76 I CB 2.141 40.111 38.000 -0.050 0.000 1.243 76 I HN -0.021 nan 8.210 nan 0.000 0.425 77 K N 3.660 124.145 120.400 0.142 0.000 2.466 77 K HA 0.044 4.364 4.320 0.000 0.000 0.278 77 K C -1.134 175.613 176.600 0.246 0.000 1.048 77 K CA 0.642 57.020 56.287 0.151 0.000 1.088 77 K CB 0.075 32.629 32.500 0.090 0.000 0.884 77 K HN 0.883 nan 8.250 nan 0.000 0.478 78 D N 4.394 124.883 120.400 0.149 0.000 3.709 78 D HA 0.054 4.694 4.640 0.000 0.000 0.246 78 D C -1.351 174.967 176.300 0.030 0.000 1.445 78 D CA -0.545 53.509 54.000 0.091 0.000 0.861 78 D CB -0.738 40.073 40.800 0.019 0.000 1.433 78 D HN 0.427 nan 8.370 nan 0.000 0.723 79 Y N -0.269 120.038 120.300 0.011 0.000 2.776 79 Y HA -0.097 4.453 4.550 0.000 0.000 0.034 79 Y C -0.575 175.336 175.900 0.018 0.000 2.031 79 Y CA -0.665 57.441 58.100 0.009 0.000 1.220 79 Y CB -1.450 37.011 38.460 0.002 0.000 1.892 79 Y HN 0.259 nan 8.280 nan 0.000 0.287 80 D N 5.823 126.363 120.400 0.234 0.000 2.390 80 D HA 0.328 4.968 4.640 0.000 0.000 0.249 80 D C -2.387 173.970 176.300 0.095 0.000 1.144 80 D CA -1.033 53.057 54.000 0.150 0.000 0.880 80 D CB 0.735 41.632 40.800 0.160 0.000 1.182 80 D HN 0.012 nan 8.370 nan 0.000 0.451 81 P HA 0.281 nan 4.420 nan 0.000 0.268 81 P C -1.224 176.139 177.300 0.104 0.000 1.485 81 P CA 0.099 63.230 63.100 0.050 0.000 1.102 81 P CB 0.580 32.305 31.700 0.042 0.000 1.501 82 A N 2.418 125.288 122.820 0.082 0.000 2.593 82 A HA 0.452 4.772 4.320 0.000 0.000 0.290 82 A C 0.264 177.950 177.584 0.170 0.000 1.126 82 A CA -0.469 51.651 52.037 0.137 0.000 0.695 82 A CB 1.077 20.107 19.000 0.051 0.000 1.290 82 A HN 0.231 nan 8.150 nan 0.000 0.414 83 D N -0.352 120.166 120.400 0.196 0.000 2.380 83 D HA 0.384 5.024 4.640 0.000 0.000 0.212 83 D C 0.918 177.337 176.300 0.198 0.000 1.021 83 D CA 1.692 55.782 54.000 0.151 0.000 0.884 83 D CB 0.995 41.824 40.800 0.049 0.000 1.001 83 D HN 1.215 nan 8.370 nan 0.000 0.506 84 G N 0.573 109.524 108.800 0.252 0.000 2.316 84 G HA2 0.012 3.973 3.960 0.000 0.000 0.349 84 G HA3 0.012 3.973 3.960 0.000 0.000 0.349 84 G C -1.402 173.471 174.900 -0.045 0.000 1.274 84 G CA -0.875 44.355 45.100 0.217 0.000 1.018 84 G HN 0.049 nan 8.290 nan 0.000 0.486 85 I N 0.363 120.937 120.570 0.007 0.000 2.648 85 I HA 0.769 4.939 4.170 0.000 0.000 0.304 85 I C -0.064 176.121 176.117 0.113 0.000 1.009 85 I CA -1.014 60.256 61.300 -0.051 0.000 1.114 85 I CB 2.091 39.970 38.000 -0.201 0.000 1.293 85 I HN 0.646 nan 8.210 nan 0.000 0.449 86 I N 4.425 125.053 120.570 0.098 0.000 2.569 86 I HA 0.370 4.540 4.170 0.000 0.000 0.290 86 I C -1.659 174.613 176.117 0.259 0.000 1.088 86 I CA -0.664 60.723 61.300 0.145 0.000 1.047 86 I CB 2.111 40.067 38.000 -0.075 0.000 1.237 86 I HN 0.468 nan 8.210 nan 0.000 0.421 87 F N 9.845 129.890 119.950 0.159 0.000 2.391 87 F HA 0.587 5.114 4.527 0.000 0.000 0.359 87 F C -1.179 174.666 175.800 0.074 0.000 1.122 87 F CA -0.854 57.081 58.000 -0.108 0.000 1.120 87 F CB 0.576 39.548 39.000 -0.048 0.000 1.142 87 F HN 0.300 nan 8.300 nan 0.000 0.483 88 F N 5.517 124.995 119.950 -0.787 0.000 2.631 88 F HA 0.844 5.371 4.527 0.000 0.000 0.328 88 F C -1.708 173.658 175.800 -0.723 0.000 1.067 88 F CA -2.382 55.257 58.000 -0.602 0.000 0.969 88 F CB 0.971 39.753 39.000 -0.363 0.000 1.332 88 F HN 0.204 nan 8.300 nan 0.000 0.490 89 I N 1.962 122.218 120.570 -0.523 0.000 2.466 89 I HA 0.784 4.955 4.170 0.000 0.000 0.289 89 I C -0.470 175.424 176.117 -0.372 0.000 1.026 89 I CA -0.818 60.023 61.300 -0.766 0.000 1.078 89 I CB 1.506 39.082 38.000 -0.707 0.000 1.249 89 I HN 1.030 nan 8.210 nan 0.000 0.429 90 A N 6.775 129.333 122.820 -0.436 0.000 2.583 90 A HA 0.893 5.213 4.320 0.000 0.000 0.289 90 A C -2.957 174.447 177.584 -0.300 0.000 1.151 90 A CA -1.745 50.154 52.037 -0.230 0.000 0.695 90 A CB 1.457 20.485 19.000 0.047 0.000 1.290 90 A HN 0.372 nan 8.150 nan 0.000 0.419 91 P HA 0.055 nan 4.420 nan 0.000 0.267 91 P C 0.556 177.757 177.300 -0.166 0.000 1.200 91 P CA 0.394 63.357 63.100 -0.228 0.000 0.772 91 P CB 0.404 31.991 31.700 -0.188 0.000 0.855 92 E N 2.175 122.287 120.200 -0.147 0.000 2.331 92 E HA -0.242 4.108 4.350 0.000 0.000 0.199 92 E C 0.434 176.978 176.600 -0.094 0.000 1.008 92 E CA 1.246 57.570 56.400 -0.126 0.000 0.843 92 E CB -0.510 29.124 29.700 -0.109 0.000 0.761 92 E HN 0.467 nan 8.360 nan 0.000 0.507 93 D N 1.067 121.423 120.400 -0.072 0.000 2.388 93 D HA -0.014 4.626 4.640 0.000 0.000 0.221 93 D C 0.130 176.409 176.300 -0.035 0.000 1.133 93 D CA -0.210 53.761 54.000 -0.048 0.000 0.831 93 D CB -0.013 40.768 40.800 -0.031 0.000 0.962 93 D HN -0.052 nan 8.370 nan 0.000 0.502 94 T N 0.554 115.083 114.554 -0.041 0.000 2.940 94 T HA 0.109 4.459 4.350 0.000 0.000 0.309 94 T C -0.262 174.437 174.700 -0.001 0.000 1.056 94 T CA 0.218 62.314 62.100 -0.007 0.000 1.137 94 T CB 0.664 69.550 68.868 0.029 0.000 0.976 94 T HN 0.075 nan 8.240 nan 0.000 0.547 95 Q N 2.812 122.611 119.800 -0.001 0.000 2.553 95 Q HA 0.432 4.772 4.340 0.000 0.000 0.293 95 Q C -0.275 175.703 176.000 -0.037 0.000 1.038 95 Q CA -0.839 54.955 55.803 -0.014 0.000 0.777 95 Q CB 1.803 30.531 28.738 -0.017 0.000 1.487 95 Q HN 0.714 nan 8.270 nan 0.000 0.426 96 I N 2.786 123.325 120.570 -0.051 0.000 2.683 96 I HA 0.024 4.194 4.170 0.000 0.000 0.286 96 I C -1.855 174.221 176.117 -0.068 0.000 1.175 96 I CA -1.207 60.042 61.300 -0.086 0.000 1.429 96 I CB 0.022 37.976 38.000 -0.077 0.000 1.371 96 I HN 0.176 nan 8.210 nan 0.000 0.569 97 P HA -0.015 nan 4.420 nan 0.000 0.265 97 P C -0.541 176.736 177.300 -0.038 0.000 1.187 97 P CA -0.122 62.947 63.100 -0.051 0.000 0.766 97 P CB 0.471 32.135 31.700 -0.060 0.000 0.820 98 A N 3.221 126.028 122.820 -0.022 0.000 2.511 98 A HA 0.430 4.751 4.320 0.000 0.000 0.242 98 A C 1.536 179.110 177.584 -0.016 0.000 1.069 98 A CA 0.492 52.518 52.037 -0.018 0.000 0.763 98 A CB -1.105 17.889 19.000 -0.010 0.000 1.001 98 A HN 0.906 nan 8.150 nan 0.000 0.498 99 G N 1.525 110.314 108.800 -0.017 0.000 2.168 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 99 G C 0.628 175.518 174.900 -0.017 0.000 0.997 99 G CA 0.857 45.949 45.100 -0.014 0.000 0.708 99 G HN 1.958 nan 8.290 nan 0.000 0.520 100 S N -0.297 115.386 115.700 -0.029 0.000 2.593 100 S HA 0.184 4.654 4.470 0.000 0.000 0.300 100 S C 1.833 176.415 174.600 -0.031 0.000 1.267 100 S CA 0.419 58.595 58.200 -0.039 0.000 1.065 100 S CB -0.071 63.090 63.200 -0.066 0.000 0.807 100 S HN 1.217 nan 8.310 nan 0.000 0.499 101 I N 3.014 123.572 120.570 -0.020 0.000 3.793 101 I HA 0.393 4.564 4.170 0.000 0.000 0.315 101 I C 1.261 177.364 176.117 -0.023 0.000 1.275 101 I CA 0.008 61.301 61.300 -0.012 0.000 1.214 101 I CB -1.158 36.849 38.000 0.011 0.000 1.018 101 I HN 0.863 nan 8.210 nan 0.000 0.439 102 G N 2.008 110.781 108.800 -0.046 0.000 2.611 102 G HA2 -0.160 3.800 3.960 0.000 0.000 0.301 102 G HA3 -0.160 3.800 3.960 0.000 0.000 0.301 102 G C 0.781 175.654 174.900 -0.044 0.000 1.233 102 G CA 0.562 45.621 45.100 -0.068 0.000 0.993 102 G HN 1.461 nan 8.290 nan 0.000 0.553 103 G N -1.268 107.503 108.800 -0.049 0.000 2.611 103 G HA2 0.130 4.091 3.960 0.000 0.000 0.301 103 G HA3 0.130 4.091 3.960 0.000 0.000 0.301 103 G C 1.910 176.816 174.900 0.009 0.000 1.233 103 G CA 2.242 47.322 45.100 -0.033 0.000 0.993 103 G HN 2.465 nan 8.290 nan 0.000 0.553 104 G N -0.304 108.568 108.800 0.120 0.000 2.625 104 G HA2 0.212 4.172 3.960 0.000 0.000 0.214 104 G HA3 0.212 4.172 3.960 0.000 0.000 0.214 104 G C 1.766 176.668 174.900 0.003 0.000 1.132 104 G CA 2.181 47.408 45.100 0.212 0.000 0.782 104 G HN 1.858 nan 8.290 nan 0.000 0.538 105 T N -1.148 113.370 114.554 -0.060 0.000 3.085 105 T HA 0.118 4.468 4.350 0.000 0.000 0.263 105 T C 1.623 176.166 174.700 -0.263 0.000 1.127 105 T CA 0.429 62.397 62.100 -0.220 0.000 1.103 105 T CB -0.278 68.506 68.868 -0.139 0.000 0.921 105 T HN 0.443 nan 8.240 nan 0.000 0.510 106 L N 0.153 121.252 121.223 -0.206 0.000 4.312 106 L HA -0.255 4.085 4.340 0.000 0.000 0.427 106 L C 1.491 178.150 176.870 -0.351 0.000 1.149 106 L CA 0.485 55.169 54.840 -0.259 0.000 0.978 106 L CB -2.500 39.396 42.059 -0.272 0.000 1.963 106 L HN 0.676 nan 8.230 nan 0.000 0.970 107 G N -0.805 107.809 108.800 -0.310 0.000 2.155 107 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 107 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 107 G C 0.511 175.130 174.900 -0.467 0.000 0.983 107 G CA 0.750 45.654 45.100 -0.327 0.000 0.676 107 G HN 1.087 nan 8.290 nan 0.000 0.528 108 V N -2.741 116.818 119.914 -0.592 0.000 3.502 108 V HA 0.681 4.801 4.120 0.000 0.000 0.288 108 V C 0.772 176.551 176.094 -0.525 0.000 1.461 108 V CA 1.134 62.945 62.300 -0.815 0.000 1.029 108 V CB 0.244 31.140 31.823 -1.546 0.000 0.843 108 V HN 1.448 nan 8.190 nan 0.000 0.438 109 S N 0.745 116.257 115.700 -0.313 0.000 2.704 109 S HA 0.702 5.173 4.470 0.000 0.000 0.296 109 S C -0.750 173.807 174.600 -0.071 0.000 1.138 109 S CA -0.103 58.038 58.200 -0.098 0.000 0.875 109 S CB 2.152 65.327 63.200 -0.041 0.000 1.151 109 S HN 0.494 nan 8.310 nan 0.000 0.500 110 D N 0.136 120.530 120.400 -0.010 0.000 2.478 110 D HA 0.332 4.972 4.640 0.000 0.000 0.274 110 D C 1.116 177.441 176.300 0.041 0.000 1.234 110 D CA -0.364 53.642 54.000 0.010 0.000 1.069 110 D CB -0.797 40.019 40.800 0.027 0.000 1.113 110 D HN 0.419 nan 8.370 nan 0.000 0.571 111 T N -0.916 113.681 114.554 0.070 0.000 2.788 111 T HA -0.101 4.249 4.350 0.000 0.000 0.268 111 T C 1.388 176.222 174.700 0.224 0.000 1.044 111 T CA 0.954 63.133 62.100 0.131 0.000 1.139 111 T CB -0.127 68.790 68.868 0.083 0.000 0.867 111 T HN 0.290 nan 8.240 nan 0.000 0.454 112 K N 0.554 121.052 120.400 0.163 0.000 2.555 112 K HA 0.139 4.459 4.320 0.000 0.000 0.193 112 K C 1.610 178.371 176.600 0.267 0.000 1.032 112 K CA 0.562 56.968 56.287 0.198 0.000 1.004 112 K CB -0.405 32.158 32.500 0.106 0.000 0.804 112 K HN 0.512 nan 8.250 nan 0.000 0.496 113 G N 0.709 109.596 108.800 0.144 0.000 2.136 113 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 113 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 113 G C 0.152 175.031 174.900 -0.034 0.000 0.989 113 G CA 0.316 45.317 45.100 -0.165 0.000 0.682 113 G HN 0.547 nan 8.290 nan 0.000 0.522 114 A N -0.762 122.080 122.820 0.036 0.000 2.320 114 A HA 1.075 5.395 4.320 0.000 0.000 0.334 114 A C 0.675 178.329 177.584 0.116 0.000 1.147 114 A CA 0.422 52.492 52.037 0.054 0.000 0.820 114 A CB 1.845 20.863 19.000 0.029 0.000 1.218 114 A HN 2.034 nan 8.150 nan 0.000 0.482 115 G N -0.764 108.131 108.800 0.158 0.000 2.488 115 G HA2 0.470 4.430 3.960 0.000 0.000 0.301 115 G HA3 0.470 4.430 3.960 0.000 0.000 0.301 115 G C -1.624 173.408 174.900 0.220 0.000 1.339 115 G CA -0.617 44.648 45.100 0.274 0.000 0.803 115 G HN 0.983 nan 8.290 nan 0.000 0.482 116 H N -0.191 118.995 119.070 0.194 0.000 2.691 116 H HA 0.625 5.181 4.556 0.000 0.000 0.281 116 H C -0.819 174.627 175.328 0.198 0.000 1.121 116 H CA -0.869 55.218 56.048 0.065 0.000 1.254 116 H CB 0.269 30.061 29.762 0.050 0.000 1.390 116 H HN 0.596 nan 8.280 nan 0.000 0.491 117 F N 1.812 121.830 119.950 0.114 0.000 2.878 117 F HA 0.476 5.004 4.527 0.000 0.000 0.322 117 F C -2.564 173.244 175.800 0.013 0.000 1.154 117 F CA -1.072 56.931 58.000 0.005 0.000 0.896 117 F CB 0.540 39.557 39.000 0.028 0.000 1.313 117 F HN 0.029 nan 8.300 nan 0.000 0.451 118 V N 1.116 121.106 119.914 0.126 0.000 2.638 118 V HA 0.975 5.095 4.120 0.000 0.000 0.306 118 V C -0.103 176.113 176.094 0.203 0.000 1.052 118 V CA 0.073 62.405 62.300 0.054 0.000 0.885 118 V CB 1.307 33.127 31.823 -0.005 0.000 0.999 118 V HN 1.452 nan 8.190 nan 0.000 0.424 119 G N 2.444 111.385 108.800 0.236 0.000 2.559 119 G HA2 0.597 4.557 3.960 0.000 0.000 0.291 119 G HA3 0.597 4.557 3.960 0.000 0.000 0.291 119 G C -2.021 173.000 174.900 0.202 0.000 1.424 119 G CA -0.494 44.733 45.100 0.210 0.000 0.786 119 G HN 0.542 nan 8.290 nan 0.000 0.485 120 V N 1.142 121.195 119.914 0.232 0.000 2.384 120 V HA 0.502 4.622 4.120 0.000 0.000 0.287 120 V C -0.050 175.989 176.094 -0.092 0.000 1.020 120 V CA -0.666 61.692 62.300 0.097 0.000 0.850 120 V CB 0.981 32.952 31.823 0.245 0.000 0.987 120 V HN 0.913 nan 8.190 nan 0.000 0.436 121 E N 3.904 123.948 120.200 -0.259 0.000 2.202 121 E HA 0.646 4.997 4.350 0.000 0.000 0.272 121 E C -1.584 174.628 176.600 -0.646 0.000 0.951 121 E CA -0.735 55.496 56.400 -0.282 0.000 0.813 121 E CB 1.768 31.406 29.700 -0.102 0.000 1.151 121 E HN 0.434 nan 8.360 nan 0.000 0.398 122 F N 1.562 121.460 119.950 -0.086 0.000 2.453 122 F HA 0.213 4.740 4.527 0.000 0.000 0.358 122 F C -0.198 175.593 175.800 -0.015 0.000 1.129 122 F CA -0.928 56.977 58.000 -0.158 0.000 1.200 122 F CB 0.953 39.779 39.000 -0.289 0.000 1.431 122 F HN 0.436 nan 8.300 nan 0.000 0.503 123 D N 1.565 121.929 120.400 -0.060 0.000 2.325 123 D HA 0.101 4.741 4.640 0.000 0.000 0.251 123 D C 1.025 177.348 176.300 0.038 0.000 1.196 123 D CA 0.228 54.160 54.000 -0.113 0.000 0.866 123 D CB 1.378 41.877 40.800 -0.502 0.000 1.101 123 D HN 0.521 nan 8.370 nan 0.000 0.476 124 T N 1.022 115.688 114.554 0.188 0.000 3.134 124 T HA 0.151 4.501 4.350 0.000 0.000 0.260 124 T C 0.024 174.873 174.700 0.249 0.000 1.027 124 T CA -0.402 61.827 62.100 0.214 0.000 0.913 124 T CB -0.261 68.731 68.868 0.207 0.000 1.046 124 T HN 0.331 nan 8.240 nan 0.000 0.553 125 Y N 0.782 121.167 120.300 0.141 0.000 2.470 125 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 125 Y C -0.808 175.204 175.900 0.187 0.000 1.021 125 Y CA -1.282 56.902 58.100 0.141 0.000 1.025 125 Y CB 2.309 40.838 38.460 0.116 0.000 1.266 125 Y HN 0.008 nan 8.280 nan 0.000 0.448 126 S N 4.676 120.111 115.700 -0.442 0.000 2.473 126 S HA 0.318 4.788 4.470 0.000 0.000 0.312 126 S C -1.103 173.456 174.600 -0.069 0.000 1.087 126 S CA -0.513 57.595 58.200 -0.152 0.000 1.077 126 S CB -0.978 62.117 63.200 -0.175 0.000 1.065 126 S HN 0.674 nan 8.310 nan 0.000 0.510 127 N N 2.732 121.571 118.700 0.230 0.000 2.415 127 N HA 0.130 4.870 4.740 0.000 0.000 0.246 127 N C 1.241 176.801 175.510 0.084 0.000 1.078 127 N CA -0.213 52.982 53.050 0.242 0.000 0.942 127 N CB 1.350 40.047 38.487 0.350 0.000 1.140 127 N HN 0.616 nan 8.380 nan 0.000 0.501 128 S N 1.937 117.648 115.700 0.019 0.000 2.382 128 S HA -0.247 4.223 4.470 0.000 0.000 0.228 128 S C 1.580 176.137 174.600 -0.071 0.000 1.027 128 S CA 0.894 59.084 58.200 -0.018 0.000 0.991 128 S CB -0.247 62.941 63.200 -0.020 0.000 0.823 128 S HN 0.709 nan 8.310 nan 0.000 0.469 129 E N 0.781 120.864 120.200 -0.195 0.000 2.267 129 E HA -0.210 4.140 4.350 0.000 0.000 0.197 129 E C 0.451 176.844 176.600 -0.345 0.000 0.998 129 E CA 1.137 57.327 56.400 -0.349 0.000 0.830 129 E CB -0.560 28.784 29.700 -0.594 0.000 0.751 129 E HN 0.782 nan 8.360 nan 0.000 0.491 130 Y N 0.879 121.215 120.300 0.060 0.000 2.636 130 Y HA 0.295 4.846 4.550 0.000 0.000 0.260 130 Y C 0.063 175.990 175.900 0.044 0.000 1.177 130 Y CA -1.092 57.042 58.100 0.058 0.000 1.209 130 Y CB -0.158 38.350 38.460 0.080 0.000 1.166 130 Y HN -0.087 nan 8.280 nan 0.000 0.531 131 N N 0.909 119.678 118.700 0.115 0.000 2.735 131 N HA -0.201 4.539 4.740 0.000 0.000 0.248 131 N C -0.980 174.556 175.510 0.044 0.000 1.083 131 N CA 1.006 54.093 53.050 0.062 0.000 0.703 131 N CB -0.846 37.674 38.487 0.056 0.000 1.005 131 N HN 0.382 nan 8.380 nan 0.000 0.550 132 D N 0.706 121.144 120.400 0.062 0.000 2.382 132 D HA 0.236 4.876 4.640 0.000 0.000 0.240 132 D C -1.705 174.525 176.300 -0.117 0.000 1.146 132 D CA -0.689 53.305 54.000 -0.009 0.000 0.897 132 D CB 0.467 41.336 40.800 0.115 0.000 1.197 132 D HN 0.123 nan 8.370 nan 0.000 0.432 133 P HA 0.118 nan 4.420 nan 0.000 0.272 133 P C -1.839 175.399 177.300 -0.103 0.000 1.240 133 P CA -0.897 62.081 63.100 -0.204 0.000 0.791 133 P CB 0.251 31.772 31.700 -0.298 0.000 0.978 134 P HA -0.065 nan 4.420 nan 0.000 0.234 134 P C 0.220 177.522 177.300 0.003 0.000 1.167 134 P CA 1.188 64.271 63.100 -0.028 0.000 0.763 134 P CB 0.029 31.716 31.700 -0.021 0.000 0.835 135 T N -3.782 110.805 114.554 0.055 0.000 2.883 135 T HA 0.376 4.727 4.350 0.000 0.000 0.284 135 T C -0.343 174.523 174.700 0.277 0.000 1.041 135 T CA -0.806 61.362 62.100 0.113 0.000 1.007 135 T CB 0.923 69.849 68.868 0.097 0.000 1.220 135 T HN -0.316 nan 8.240 nan 0.000 0.552 136 D N 1.907 122.444 120.400 0.229 0.000 2.449 136 D HA 0.317 4.958 4.640 0.000 0.000 0.236 136 D C 0.293 176.877 176.300 0.473 0.000 1.149 136 D CA 0.856 55.032 54.000 0.292 0.000 0.878 136 D CB 0.147 41.020 40.800 0.121 0.000 1.198 136 D HN 0.810 nan 8.370 nan 0.000 0.446 137 H N -2.329 116.994 119.070 0.422 0.000 2.967 137 H HA 0.475 5.031 4.556 0.000 0.000 0.318 137 H C -1.655 173.826 175.328 0.255 0.000 1.375 137 H CA -0.947 55.321 56.048 0.366 0.000 1.132 137 H CB -0.007 29.873 29.762 0.197 0.000 1.848 137 H HN 0.093 nan 8.280 nan 0.000 0.524 138 V N 0.702 120.701 119.914 0.142 0.000 2.459 138 V HA 0.675 4.795 4.120 0.000 0.000 0.295 138 V C 0.499 176.591 176.094 -0.002 0.000 1.029 138 V CA 0.127 62.321 62.300 -0.177 0.000 0.874 138 V CB 1.309 32.964 31.823 -0.280 0.000 0.985 138 V HN 1.031 nan 8.190 nan 0.000 0.438 139 G N 4.260 113.028 108.800 -0.053 0.000 2.612 139 G HA2 0.686 4.646 3.960 0.000 0.000 0.298 139 G HA3 0.686 4.646 3.960 0.000 0.000 0.298 139 G C -1.318 173.589 174.900 0.010 0.000 1.336 139 G CA -0.647 44.487 45.100 0.058 0.000 0.953 139 G HN 0.407 nan 8.290 nan 0.000 0.482 140 I N 1.882 122.480 120.570 0.047 0.000 2.315 140 I HA 0.295 4.465 4.170 0.000 0.000 0.291 140 I C -0.838 175.319 176.117 0.066 0.000 1.006 140 I CA -0.747 60.591 61.300 0.063 0.000 1.265 140 I CB 1.285 39.327 38.000 0.070 0.000 1.387 140 I HN 0.287 nan 8.210 nan 0.000 0.475 141 D N 6.194 126.648 120.400 0.088 0.000 2.217 141 D HA 0.417 5.057 4.640 0.000 0.000 0.243 141 D C -0.432 175.839 176.300 -0.048 0.000 1.054 141 D CA -0.208 53.836 54.000 0.072 0.000 0.838 141 D CB 2.797 43.746 40.800 0.247 0.000 1.162 141 D HN 0.068 nan 8.370 nan 0.000 0.472 142 V N 3.819 123.640 119.914 -0.156 0.000 2.357 142 V HA 0.194 4.314 4.120 0.000 0.000 0.281 142 V C 0.223 176.080 176.094 -0.394 0.000 1.015 142 V CA -0.886 61.272 62.300 -0.236 0.000 0.827 142 V CB 0.731 32.491 31.823 -0.106 0.000 1.018 142 V HN 0.550 nan 8.190 nan 0.000 0.432 143 N N 1.895 120.127 118.700 -0.779 0.000 2.693 143 N HA -0.190 4.550 4.740 0.000 0.000 0.249 143 N C 0.034 175.235 175.510 -0.515 0.000 1.119 143 N CA 1.626 54.224 53.050 -0.753 0.000 0.717 143 N CB -0.579 37.721 38.487 -0.312 0.000 1.071 143 N HN 0.862 nan 8.380 nan 0.000 0.555 144 S N -1.701 113.707 115.700 -0.487 0.000 2.580 144 S HA 0.363 4.833 4.470 0.000 0.000 0.281 144 S C 0.604 175.250 174.600 0.078 0.000 1.129 144 S CA -0.208 57.946 58.200 -0.076 0.000 0.862 144 S CB 1.067 64.228 63.200 -0.065 0.000 1.090 144 S HN 0.230 nan 8.310 nan 0.000 0.451 145 V N 0.026 119.975 119.914 0.058 0.000 3.461 145 V HA 0.319 4.439 4.120 0.000 0.000 0.267 145 V C 0.722 176.832 176.094 0.026 0.000 1.186 145 V CA 0.994 63.295 62.300 0.002 0.000 1.154 145 V CB -0.512 31.155 31.823 -0.261 0.000 0.802 145 V HN 0.784 nan 8.190 nan 0.000 0.474 146 D N 2.331 122.757 120.400 0.043 0.000 2.435 146 D HA 0.149 4.789 4.640 0.000 0.000 0.230 146 D C 0.230 176.566 176.300 0.060 0.000 1.215 146 D CA 0.360 54.416 54.000 0.092 0.000 0.947 146 D CB 0.446 41.306 40.800 0.100 0.000 1.048 146 D HN 0.426 nan 8.370 nan 0.000 0.512 147 S N 1.903 117.648 115.700 0.075 0.000 2.558 147 S HA -0.029 4.441 4.470 0.000 0.000 0.291 147 S C 1.853 176.477 174.600 0.039 0.000 1.306 147 S CA -0.716 57.521 58.200 0.063 0.000 1.056 147 S CB 1.593 64.847 63.200 0.090 0.000 0.836 147 S HN 0.352 nan 8.310 nan 0.000 0.504 148 V N 2.599 122.530 119.914 0.030 0.000 2.427 148 V HA 0.005 4.126 4.120 0.000 0.000 0.248 148 V C 0.997 177.108 176.094 0.027 0.000 1.051 148 V CA 1.535 63.847 62.300 0.021 0.000 1.048 148 V CB -0.418 31.416 31.823 0.017 0.000 0.666 148 V HN 0.794 nan 8.190 nan 0.000 0.456 149 K N -0.016 120.407 120.400 0.037 0.000 2.557 149 K HA 0.428 4.748 4.320 0.000 0.000 0.257 149 K C -1.011 175.620 176.600 0.053 0.000 0.933 149 K CA -0.226 56.084 56.287 0.038 0.000 0.820 149 K CB 2.275 34.797 32.500 0.038 0.000 1.330 149 K HN 0.244 nan 8.250 nan 0.000 0.432 150 T N -1.066 113.519 114.554 0.052 0.000 2.887 150 T HA 0.678 5.028 4.350 0.000 0.000 0.292 150 T C -1.230 173.522 174.700 0.086 0.000 1.087 150 T CA -0.774 61.377 62.100 0.086 0.000 1.009 150 T CB 1.788 70.691 68.868 0.059 0.000 1.203 150 T HN 0.328 nan 8.240 nan 0.000 0.518 151 V N 1.408 121.403 119.914 0.134 0.000 2.888 151 V HA 0.655 4.775 4.120 0.000 0.000 0.309 151 V C -2.942 173.284 176.094 0.220 0.000 1.114 151 V CA -2.493 59.890 62.300 0.138 0.000 0.940 151 V CB 2.297 34.189 31.823 0.116 0.000 1.021 151 V HN 0.875 nan 8.190 nan 0.000 0.426 152 P HA 0.250 nan 4.420 nan 0.000 0.268 152 P C -1.620 175.895 177.300 0.359 0.000 1.204 152 P CA 0.442 63.690 63.100 0.247 0.000 0.768 152 P CB 0.309 32.103 31.700 0.157 0.000 0.842 153 W N 3.522 124.915 121.300 0.155 0.000 3.047 153 W HA 0.543 5.204 4.660 0.001 0.000 0.341 153 W C -1.726 174.875 176.519 0.137 0.000 1.225 153 W CA -0.612 56.824 57.345 0.152 0.000 1.150 153 W CB 1.461 31.036 29.460 0.191 0.000 1.470 153 W HN 0.185 nan 8.180 nan 0.000 0.578 154 N N 1.828 120.106 118.700 -0.703 0.000 2.480 154 N HA 0.330 5.070 4.740 0.000 0.000 0.289 154 N C -1.878 172.902 175.510 -1.216 0.000 1.073 154 N CA -0.296 52.349 53.050 -0.675 0.000 0.885 154 N CB 2.095 40.392 38.487 -0.316 0.000 1.421 154 N HN 0.303 nan 8.380 nan 0.000 0.503 155 S N 3.040 118.150 115.700 -0.984 0.000 2.416 155 S HA 0.356 4.827 4.470 0.000 0.000 0.287 155 S C -0.578 173.828 174.600 -0.325 0.000 1.139 155 S CA -0.518 57.208 58.200 -0.790 0.000 1.058 155 S CB -0.129 62.840 63.200 -0.384 0.000 0.967 155 S HN 0.358 nan 8.310 nan 0.000 0.495 156 V N 5.554 125.333 119.914 -0.226 0.000 2.383 156 V HA 0.307 4.427 4.120 0.000 0.000 0.275 156 V C 0.774 176.845 176.094 -0.037 0.000 1.036 156 V CA -0.629 61.606 62.300 -0.107 0.000 0.889 156 V CB 1.240 33.012 31.823 -0.084 0.000 0.985 156 V HN 0.918 nan 8.190 nan 0.000 0.459 157 S N 4.305 119.988 115.700 -0.029 0.000 2.552 157 S HA 0.328 4.798 4.470 0.000 0.000 0.289 157 S C 1.461 176.062 174.600 0.002 0.000 1.304 157 S CA 0.798 58.994 58.200 -0.008 0.000 1.063 157 S CB 0.104 63.298 63.200 -0.011 0.000 0.848 157 S HN 1.900 nan 8.310 nan 0.000 0.499 158 G N 2.732 111.540 108.800 0.014 0.000 2.175 158 G HA2 -0.183 3.777 3.960 0.000 0.000 0.265 158 G HA3 -0.183 3.777 3.960 0.000 0.000 0.265 158 G C 0.227 175.138 174.900 0.019 0.000 0.979 158 G CA 0.336 45.446 45.100 0.016 0.000 0.663 158 G HN 1.427 nan 8.290 nan 0.000 0.533 159 A N -0.247 122.587 122.820 0.024 0.000 2.309 159 A HA 0.729 5.050 4.320 0.000 0.000 0.298 159 A C 0.422 178.011 177.584 0.008 0.000 1.165 159 A CA -0.087 51.957 52.037 0.012 0.000 0.821 159 A CB 1.371 20.374 19.000 0.005 0.000 1.102 159 A HN 1.034 nan 8.150 nan 0.000 0.500 160 V N 3.446 123.347 119.914 -0.023 0.000 2.488 160 V HA 0.280 4.400 4.120 0.000 0.000 0.277 160 V C 0.062 176.063 176.094 -0.156 0.000 1.046 160 V CA -0.103 62.156 62.300 -0.068 0.000 0.986 160 V CB 1.055 32.852 31.823 -0.044 0.000 0.989 160 V HN 0.594 nan 8.190 nan 0.000 0.475 161 V N 5.809 125.499 119.914 -0.372 0.000 2.513 161 V HA 0.471 4.592 4.120 0.000 0.000 0.299 161 V C -0.002 175.743 176.094 -0.582 0.000 1.035 161 V CA -1.006 60.973 62.300 -0.535 0.000 0.889 161 V CB 1.795 33.046 31.823 -0.954 0.000 0.988 161 V HN 0.798 nan 8.190 nan 0.000 0.440 162 K N 2.908 123.090 120.400 -0.363 0.000 2.182 162 K HA 0.817 5.137 4.320 0.000 0.000 0.262 162 K C -1.376 175.013 176.600 -0.350 0.000 0.957 162 K CA -0.619 55.483 56.287 -0.307 0.000 0.842 162 K CB 2.301 34.699 32.500 -0.170 0.000 1.099 162 K HN 0.451 nan 8.250 nan 0.000 0.438 163 V N 1.723 121.344 119.914 -0.488 0.000 2.789 163 V HA 0.403 4.523 4.120 0.000 0.000 0.311 163 V C -0.648 175.169 176.094 -0.462 0.000 1.073 163 V CA -0.777 61.209 62.300 -0.523 0.000 0.921 163 V CB 2.290 33.580 31.823 -0.888 0.000 1.009 163 V HN 0.789 nan 8.190 nan 0.000 0.426 164 T N 3.322 117.737 114.554 -0.232 0.000 2.848 164 T HA 0.678 5.029 4.350 0.000 0.000 0.285 164 T C -0.815 173.861 174.700 -0.039 0.000 0.995 164 T CA -0.433 61.591 62.100 -0.128 0.000 0.970 164 T CB 1.738 70.561 68.868 -0.076 0.000 0.976 164 T HN 0.386 nan 8.240 nan 0.000 0.441 165 V N 4.659 124.591 119.914 0.030 0.000 2.531 165 V HA 0.580 4.700 4.120 0.000 0.000 0.301 165 V C -0.577 175.571 176.094 0.091 0.000 1.034 165 V CA -0.795 61.585 62.300 0.134 0.000 0.865 165 V CB 1.726 33.743 31.823 0.324 0.000 0.995 165 V HN 0.801 nan 8.190 nan 0.000 0.424 166 I N 4.658 125.236 120.570 0.013 0.000 2.436 166 I HA 0.438 4.608 4.170 0.000 0.000 0.289 166 I C -1.464 174.541 176.117 -0.187 0.000 1.010 166 I CA -0.775 60.466 61.300 -0.098 0.000 1.098 166 I CB 1.998 39.945 38.000 -0.088 0.000 1.266 166 I HN 0.623 nan 8.210 nan 0.000 0.434 167 Y N 5.297 125.253 120.300 -0.574 0.000 2.328 167 Y HA 0.374 4.924 4.550 0.000 0.000 0.336 167 Y C -0.690 175.008 175.900 -0.335 0.000 0.960 167 Y CA -0.837 56.910 58.100 -0.589 0.000 1.134 167 Y CB 1.322 39.043 38.460 -1.232 0.000 1.166 167 Y HN 0.516 nan 8.280 nan 0.000 0.464 168 D N 3.105 123.046 120.400 -0.763 0.000 2.359 168 D HA 0.171 4.812 4.640 0.000 0.000 0.230 168 D C 0.846 176.781 176.300 -0.609 0.000 1.118 168 D CA 0.161 53.862 54.000 -0.499 0.000 0.844 168 D CB 1.355 41.959 40.800 -0.326 0.000 1.059 168 D HN 0.588 nan 8.370 nan 0.000 0.493 169 S N 2.271 117.807 115.700 -0.275 0.000 2.356 169 S HA -0.248 4.222 4.470 0.000 0.000 0.223 169 S C 1.987 176.536 174.600 -0.085 0.000 1.032 169 S CA 1.367 59.519 58.200 -0.080 0.000 1.005 169 S CB -0.736 62.521 63.200 0.095 0.000 0.867 169 S HN 0.504 nan 8.310 nan 0.000 0.449 170 S N 2.574 118.222 115.700 -0.086 0.000 2.359 170 S HA -0.168 4.302 4.470 0.000 0.000 0.224 170 S C 2.105 176.656 174.600 -0.081 0.000 1.035 170 S CA 1.755 59.919 58.200 -0.062 0.000 1.018 170 S CB -1.810 61.357 63.200 -0.054 0.000 0.876 170 S HN 0.864 nan 8.310 nan 0.000 0.448 171 T N -1.426 113.049 114.554 -0.132 0.000 3.081 171 T HA 0.301 4.651 4.350 0.000 0.000 0.250 171 T C 0.486 175.100 174.700 -0.144 0.000 1.100 171 T CA 0.169 62.196 62.100 -0.121 0.000 1.038 171 T CB -0.672 68.123 68.868 -0.122 0.000 0.962 171 T HN 0.514 nan 8.240 nan 0.000 0.516 172 K N 1.171 121.432 120.400 -0.233 0.000 3.071 172 K HA -0.127 4.194 4.320 0.000 0.000 0.265 172 K C -0.688 175.785 176.600 -0.212 0.000 1.060 172 K CA 0.644 56.812 56.287 -0.198 0.000 0.767 172 K CB -2.403 30.118 32.500 0.035 0.000 1.241 172 K HN 0.448 nan 8.250 nan 0.000 0.486 173 T N 1.137 115.451 114.554 -0.400 0.000 2.795 173 T HA 0.458 4.808 4.350 0.000 0.000 0.282 173 T C -0.449 174.126 174.700 -0.208 0.000 0.980 173 T CA -0.703 61.271 62.100 -0.210 0.000 1.012 173 T CB 1.278 70.050 68.868 -0.160 0.000 0.936 173 T HN 0.195 nan 8.240 nan 0.000 0.457 174 L N 4.513 125.773 121.223 0.062 0.000 2.298 174 L HA 0.615 4.955 4.340 0.000 0.000 0.284 174 L C -0.170 176.759 176.870 0.098 0.000 1.013 174 L CA -0.152 54.800 54.840 0.187 0.000 0.824 174 L CB 0.957 43.214 42.059 0.329 0.000 1.221 174 L HN 0.689 nan 8.230 nan 0.000 0.418 175 S N 4.064 119.800 115.700 0.060 0.000 2.502 175 S HA 0.871 5.341 4.470 0.000 0.000 0.304 175 S C -0.736 173.907 174.600 0.071 0.000 1.097 175 S CA -0.770 57.458 58.200 0.047 0.000 1.045 175 S CB 1.723 64.926 63.200 0.004 0.000 1.019 175 S HN 0.353 nan 8.310 nan 0.000 0.481 176 V N 1.597 121.557 119.914 0.076 0.000 2.628 176 V HA 0.878 4.998 4.120 0.000 0.000 0.306 176 V C -0.005 176.119 176.094 0.051 0.000 1.045 176 V CA -0.717 61.635 62.300 0.086 0.000 0.905 176 V CB 1.623 33.515 31.823 0.116 0.000 0.997 176 V HN 1.215 nan 8.190 nan 0.000 0.436 177 A N 4.035 126.873 122.820 0.030 0.000 2.332 177 A HA 0.804 5.124 4.320 0.000 0.000 0.300 177 A C -0.986 176.596 177.584 -0.004 0.000 1.153 177 A CA -0.474 51.571 52.037 0.013 0.000 0.764 177 A CB 1.360 20.356 19.000 -0.007 0.000 1.174 177 A HN 0.668 nan 8.150 nan 0.000 0.467 178 V N 2.581 122.509 119.914 0.024 0.000 2.357 178 V HA 0.433 4.553 4.120 0.000 0.000 0.284 178 V C 0.129 176.248 176.094 0.042 0.000 1.018 178 V CA -0.318 61.992 62.300 0.016 0.000 0.841 178 V CB 1.478 33.322 31.823 0.036 0.000 0.991 178 V HN 0.836 nan 8.190 nan 0.000 0.437 179 T N 4.976 119.524 114.554 -0.011 0.000 2.781 179 T HA 0.320 4.671 4.350 0.000 0.000 0.305 179 T C 0.251 174.971 174.700 0.033 0.000 1.001 179 T CA -0.316 61.791 62.100 0.011 0.000 0.950 179 T CB 0.190 69.040 68.868 -0.030 0.000 0.955 179 T HN 0.636 nan 8.240 nan 0.000 0.471 180 N N 1.692 120.457 118.700 0.109 0.000 2.317 180 N HA 0.120 4.860 4.740 0.000 0.000 0.245 180 N C 1.240 176.774 175.510 0.040 0.000 1.294 180 N CA -0.467 52.655 53.050 0.120 0.000 0.924 180 N CB 0.437 39.018 38.487 0.157 0.000 1.186 180 N HN 0.521 nan 8.380 nan 0.000 0.495 181 D N -0.399 120.015 120.400 0.023 0.000 2.117 181 D HA -0.142 4.499 4.640 0.000 0.000 0.197 181 D C 0.980 177.283 176.300 0.005 0.000 0.987 181 D CA 1.280 55.281 54.000 0.002 0.000 0.829 181 D CB -0.209 40.588 40.800 -0.005 0.000 0.961 181 D HN 0.717 nan 8.370 nan 0.000 0.460 182 N N -1.495 117.211 118.700 0.010 0.000 2.609 182 N HA -0.047 4.694 4.740 0.000 0.000 0.190 182 N C 1.375 176.893 175.510 0.014 0.000 1.157 182 N CA 0.722 53.778 53.050 0.010 0.000 0.918 182 N CB 0.160 38.653 38.487 0.010 0.000 0.978 182 N HN 0.262 nan 8.380 nan 0.000 0.448 183 G N 0.172 108.983 108.800 0.017 0.000 2.213 183 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 183 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 183 G C -0.507 174.410 174.900 0.028 0.000 0.991 183 G CA 0.166 45.276 45.100 0.017 0.000 0.629 183 G HN 0.452 nan 8.290 nan 0.000 0.517 184 D N 0.990 121.415 120.400 0.042 0.000 2.372 184 D HA 0.545 5.186 4.640 0.000 0.000 0.243 184 D C 1.127 177.474 176.300 0.078 0.000 1.121 184 D CA 0.489 54.523 54.000 0.057 0.000 0.898 184 D CB 0.986 41.825 40.800 0.065 0.000 1.202 184 D HN 0.804 nan 8.370 nan 0.000 0.428 185 I N -2.401 118.215 120.570 0.076 0.000 2.693 185 I HA 0.638 4.809 4.170 0.000 0.000 0.303 185 I C -0.599 175.584 176.117 0.110 0.000 1.025 185 I CA -0.632 60.718 61.300 0.083 0.000 1.086 185 I CB 2.313 40.342 38.000 0.049 0.000 1.268 185 I HN -0.000 nan 8.210 nan 0.000 0.440 186 T N 2.748 117.377 114.554 0.125 0.000 2.848 186 T HA 0.580 4.930 4.350 0.000 0.000 0.285 186 T C -0.209 174.541 174.700 0.084 0.000 0.995 186 T CA -0.540 61.641 62.100 0.135 0.000 0.970 186 T CB 1.713 70.714 68.868 0.221 0.000 0.976 186 T HN 0.920 nan 8.240 nan 0.000 0.441 187 T N 0.565 115.162 114.554 0.071 0.000 2.930 187 T HA 0.878 5.229 4.350 0.000 0.000 0.290 187 T C -0.669 174.062 174.700 0.051 0.000 1.052 187 T CA -0.954 61.177 62.100 0.052 0.000 1.017 187 T CB 1.711 70.603 68.868 0.040 0.000 1.137 187 T HN 0.687 nan 8.240 nan 0.000 0.511 188 I N 0.322 120.919 120.570 0.044 0.000 2.741 188 I HA 0.613 4.783 4.170 0.000 0.000 0.288 188 I C -1.769 174.376 176.117 0.046 0.000 1.482 188 I CA -0.677 60.649 61.300 0.044 0.000 1.050 188 I CB 1.338 39.361 38.000 0.040 0.000 1.388 188 I HN 1.200 nan 8.210 nan 0.000 0.428 189 A N 5.386 128.231 122.820 0.042 0.000 2.454 189 A HA 0.922 5.243 4.320 0.000 0.000 0.302 189 A C -1.361 176.250 177.584 0.044 0.000 1.079 189 A CA -0.455 51.607 52.037 0.042 0.000 0.731 189 A CB 2.089 21.102 19.000 0.022 0.000 1.299 189 A HN 0.645 nan 8.150 nan 0.000 0.413 190 Q N 0.453 120.286 119.800 0.055 0.000 2.403 190 Q HA 0.466 4.806 4.340 0.000 0.000 0.267 190 Q C -2.027 174.014 176.000 0.068 0.000 0.991 190 Q CA -0.402 55.435 55.803 0.056 0.000 0.906 190 Q CB 1.820 30.597 28.738 0.065 0.000 1.422 190 Q HN 0.763 nan 8.270 nan 0.000 0.400 191 V N 3.880 123.822 119.914 0.047 0.000 2.479 191 V HA 0.480 4.600 4.120 0.000 0.000 0.281 191 V C -0.408 175.739 176.094 0.088 0.000 1.031 191 V CA -0.082 62.249 62.300 0.052 0.000 1.038 191 V CB 0.878 32.714 31.823 0.021 0.000 0.981 191 V HN 0.600 nan 8.190 nan 0.000 0.478 192 V N 4.126 124.136 119.914 0.160 0.000 2.569 192 V HA 0.322 4.442 4.120 0.000 0.000 0.301 192 V C -0.366 175.852 176.094 0.207 0.000 1.044 192 V CA -0.778 61.619 62.300 0.161 0.000 0.874 192 V CB 2.038 33.965 31.823 0.173 0.000 1.002 192 V HN 0.805 nan 8.190 nan 0.000 0.424 193 D N 4.251 124.717 120.400 0.111 0.000 2.435 193 D HA 0.263 4.903 4.640 0.000 0.000 0.230 193 D C 1.151 177.486 176.300 0.058 0.000 1.215 193 D CA 0.048 54.102 54.000 0.090 0.000 0.947 193 D CB 1.055 41.864 40.800 0.015 0.000 1.048 193 D HN 0.483 nan 8.370 nan 0.000 0.512 194 L N 3.150 124.432 121.223 0.099 0.000 2.012 194 L HA -0.187 4.153 4.340 0.000 0.000 0.210 194 L C 2.443 179.326 176.870 0.021 0.000 1.073 194 L CA 1.091 55.962 54.840 0.051 0.000 0.748 194 L CB -0.303 41.770 42.059 0.023 0.000 0.891 194 L HN 0.354 nan 8.230 nan 0.000 0.431 195 K N 0.356 120.665 120.400 -0.152 0.000 2.211 195 K HA -0.175 4.146 4.320 0.000 0.000 0.204 195 K C 1.910 178.203 176.600 -0.512 0.000 1.047 195 K CA 1.327 57.170 56.287 -0.740 0.000 0.935 195 K CB -0.002 31.968 32.500 -0.884 0.000 0.728 195 K HN 0.308 nan 8.250 nan 0.000 0.452 196 A N 0.227 122.908 122.820 -0.231 0.000 2.132 196 A HA 0.030 4.350 4.320 0.000 0.000 0.213 196 A C 1.477 179.036 177.584 -0.043 0.000 1.154 196 A CA 0.570 52.521 52.037 -0.144 0.000 0.753 196 A CB 0.109 19.047 19.000 -0.103 0.000 0.826 196 A HN 0.103 nan 8.150 nan 0.000 0.469 197 K N -0.940 119.466 120.400 0.009 0.000 2.335 197 K HA 0.396 4.716 4.320 0.000 0.000 0.195 197 K C 0.060 176.789 176.600 0.213 0.000 1.058 197 K CA 0.383 56.711 56.287 0.068 0.000 0.988 197 K CB 0.172 32.691 32.500 0.031 0.000 0.880 197 K HN 0.415 nan 8.250 nan 0.000 0.513 198 L N 2.096 123.451 121.223 0.220 0.000 2.333 198 L HA 0.420 4.760 4.340 0.000 0.000 0.263 198 L C -2.415 174.718 176.870 0.439 0.000 1.014 198 L CA -2.324 52.665 54.840 0.250 0.000 0.820 198 L CB 2.276 44.388 42.059 0.088 0.000 1.352 198 L HN -0.151 nan 8.230 nan 0.000 0.421 199 P HA 0.096 nan 4.420 nan 0.000 0.275 199 P C -0.054 177.152 177.300 -0.158 0.000 1.266 199 P CA -0.253 62.976 63.100 0.214 0.000 0.793 199 P CB 0.885 32.613 31.700 0.047 0.000 1.074 200 E N 0.048 119.806 120.200 -0.736 0.000 2.070 200 E HA -0.175 4.175 4.350 0.000 0.000 0.197 200 E C 0.375 176.596 176.600 -0.631 0.000 1.004 200 E CA 1.380 56.981 56.400 -1.333 0.000 0.805 200 E CB -0.034 29.044 29.700 -1.036 0.000 0.744 200 E HN 0.393 nan 8.360 nan 0.000 0.451 201 R N 0.273 120.557 120.500 -0.360 0.000 2.460 201 R HA 0.351 4.691 4.340 0.000 0.000 0.303 201 R C -0.485 175.701 176.300 -0.190 0.000 0.968 201 R CA -0.454 55.516 56.100 -0.216 0.000 0.889 201 R CB 1.948 32.152 30.300 -0.160 0.000 1.123 201 R HN -0.066 nan 8.270 nan 0.000 0.455 202 V N -1.555 118.250 119.914 -0.181 0.000 3.181 202 V HA 0.640 4.760 4.120 0.000 0.000 0.308 202 V C -0.957 174.978 176.094 -0.264 0.000 1.214 202 V CA -1.184 60.956 62.300 -0.267 0.000 1.053 202 V CB 2.452 34.038 31.823 -0.394 0.000 1.069 202 V HN 0.614 nan 8.190 nan 0.000 0.441 203 K N 0.939 121.118 120.400 -0.368 0.000 2.318 203 K HA 0.720 5.040 4.320 0.000 0.000 0.249 203 K C -1.819 174.443 176.600 -0.563 0.000 0.942 203 K CA -0.366 55.747 56.287 -0.289 0.000 0.808 203 K CB 2.289 34.656 32.500 -0.223 0.000 1.189 203 K HN 0.595 nan 8.250 nan 0.000 0.428 204 F N 0.142 119.898 119.950 -0.323 0.000 2.470 204 F HA 0.687 5.214 4.527 0.000 0.000 0.329 204 F C 0.902 176.432 175.800 -0.451 0.000 1.072 204 F CA -0.064 57.661 58.000 -0.458 0.000 0.989 204 F CB 2.213 41.086 39.000 -0.211 0.000 1.193 204 F HN 0.664 nan 8.300 nan 0.000 0.481 205 G N 0.738 109.083 108.800 -0.758 0.000 2.342 205 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 205 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 205 G C -2.224 172.141 174.900 -0.891 0.000 1.313 205 G CA -0.826 43.827 45.100 -0.746 0.000 0.830 205 G HN 0.297 nan 8.290 nan 0.000 0.506 206 F N -0.144 119.693 119.950 -0.188 0.000 2.579 206 F HA 0.878 5.405 4.527 0.001 0.000 0.324 206 F C 0.579 176.433 175.800 0.089 0.000 1.058 206 F CA -0.796 57.181 58.000 -0.038 0.000 0.944 206 F CB 2.623 41.468 39.000 -0.258 0.000 1.245 206 F HN 0.577 nan 8.300 nan 0.000 0.477 207 S N 0.560 116.352 115.700 0.153 0.000 2.556 207 S HA 0.934 5.405 4.470 0.000 0.000 0.271 207 S C -1.529 172.960 174.600 -0.186 0.000 1.135 207 S CA -0.235 57.906 58.200 -0.097 0.000 0.858 207 S CB 1.599 64.554 63.200 -0.407 0.000 1.114 207 S HN 1.167 nan 8.310 nan 0.000 0.468 208 A N 1.559 124.217 122.820 -0.271 0.000 2.610 208 A HA 0.932 5.252 4.320 0.000 0.000 0.291 208 A C -0.711 176.630 177.584 -0.404 0.000 1.086 208 A CA -0.198 51.569 52.037 -0.449 0.000 0.677 208 A CB 1.201 19.770 19.000 -0.719 0.000 1.278 208 A HN 1.845 nan 8.150 nan 0.000 0.414 209 S N -0.927 114.514 115.700 -0.431 0.000 2.643 209 S HA 0.936 5.406 4.470 0.000 0.000 0.270 209 S C -0.206 174.324 174.600 -0.116 0.000 1.166 209 S CA -0.185 57.877 58.200 -0.229 0.000 0.815 209 S CB 1.120 64.216 63.200 -0.173 0.000 1.139 209 S HN 2.374 nan 8.310 nan 0.000 0.472 210 G N -0.080 108.683 108.800 -0.062 0.000 2.725 210 G HA2 0.750 4.711 3.960 0.000 0.000 0.288 210 G HA3 0.750 4.711 3.960 0.000 0.000 0.288 210 G C -0.501 174.368 174.900 -0.051 0.000 1.399 210 G CA -0.151 44.932 45.100 -0.029 0.000 0.859 210 G HN 1.450 nan 8.290 nan 0.000 0.479 211 S N -1.114 114.552 115.700 -0.057 0.000 2.993 211 S HA 0.505 4.975 4.470 0.000 0.000 0.281 211 S C 1.363 175.952 174.600 -0.018 0.000 1.033 211 S CA -0.464 57.706 58.200 -0.050 0.000 0.950 211 S CB 0.581 63.728 63.200 -0.088 0.000 1.349 211 S HN 0.574 nan 8.310 nan 0.000 0.652 212 L N 0.150 121.373 121.223 -0.001 0.000 2.068 212 L HA 0.250 4.590 4.340 0.000 0.000 0.204 212 L C 2.129 179.063 176.870 0.106 0.000 1.076 212 L CA 1.679 56.544 54.840 0.042 0.000 0.753 212 L CB -0.855 41.221 42.059 0.028 0.000 0.910 212 L HN 0.898 nan 8.230 nan 0.000 0.439 213 G N -1.346 107.501 108.800 0.077 0.000 2.796 213 G HA2 0.102 4.062 3.960 0.000 0.000 0.210 213 G HA3 0.102 4.062 3.960 0.000 0.000 0.210 213 G C 0.658 175.644 174.900 0.143 0.000 1.146 213 G CA 0.419 45.607 45.100 0.147 0.000 0.779 213 G HN 0.436 nan 8.290 nan 0.000 0.535 214 G N 0.511 109.317 108.800 0.010 0.000 2.377 214 G HA2 0.626 4.587 3.960 0.000 0.000 0.316 214 G HA3 0.626 4.587 3.960 0.000 0.000 0.316 214 G C -0.511 174.350 174.900 -0.064 0.000 1.115 214 G CA -0.626 44.451 45.100 -0.039 0.000 0.952 214 G HN 0.255 nan 8.290 nan 0.000 0.441 215 R N 1.396 121.823 120.500 -0.121 0.000 2.668 215 R HA 0.600 4.940 4.340 0.000 0.000 0.272 215 R C -0.805 175.367 176.300 -0.213 0.000 1.019 215 R CA -0.894 55.082 56.100 -0.207 0.000 0.894 215 R CB 2.427 32.448 30.300 -0.465 0.000 1.228 215 R HN 0.783 nan 8.270 nan 0.000 0.460 216 Q N 1.152 120.823 119.800 -0.215 0.000 2.756 216 Q HA 0.418 4.758 4.340 0.000 0.000 0.295 216 Q C -1.317 174.451 176.000 -0.387 0.000 0.903 216 Q CA -0.970 54.658 55.803 -0.291 0.000 0.768 216 Q CB 1.150 29.706 28.738 -0.303 0.000 1.472 216 Q HN 0.481 nan 8.270 nan 0.000 0.416 217 I N 1.829 122.213 120.570 -0.310 0.000 2.416 217 I HA 0.255 4.425 4.170 0.000 0.000 0.288 217 I C -0.774 175.152 176.117 -0.318 0.000 1.051 217 I CA -0.377 60.791 61.300 -0.220 0.000 1.375 217 I CB 0.344 38.282 38.000 -0.103 0.000 1.407 217 I HN 0.505 nan 8.210 nan 0.000 0.516 218 H N 6.714 125.764 119.070 -0.034 0.000 2.638 218 H HA 0.599 5.156 4.556 0.001 0.000 0.317 218 H C -0.868 174.433 175.328 -0.046 0.000 1.006 218 H CA -0.445 55.575 56.048 -0.047 0.000 1.222 218 H CB 1.038 30.753 29.762 -0.078 0.000 1.419 218 H HN 0.388 nan 8.280 nan 0.000 0.489 219 L N 3.927 125.199 121.223 0.082 0.000 2.365 219 L HA 0.469 4.809 4.340 0.000 0.000 0.273 219 L C -0.747 176.145 176.870 0.037 0.000 1.000 219 L CA -0.979 53.889 54.840 0.047 0.000 0.819 219 L CB 2.054 44.150 42.059 0.062 0.000 1.284 219 L HN 0.505 nan 8.230 nan 0.000 0.418 220 I N 2.563 123.099 120.570 -0.056 0.000 2.355 220 I HA 0.348 4.518 4.170 0.000 0.000 0.288 220 I C 0.790 176.975 176.117 0.113 0.000 0.999 220 I CA -0.134 61.093 61.300 -0.123 0.000 1.163 220 I CB 1.549 39.244 38.000 -0.507 0.000 1.316 220 I HN 0.707 nan 8.210 nan 0.000 0.454 221 R N 3.040 123.656 120.500 0.194 0.000 2.128 221 R HA 0.134 4.474 4.340 0.000 0.000 0.211 221 R C 0.389 176.900 176.300 0.352 0.000 1.067 221 R CA 0.487 56.737 56.100 0.250 0.000 1.010 221 R CB 0.293 30.683 30.300 0.149 0.000 0.922 221 R HN 0.770 nan 8.270 nan 0.000 0.457 222 S N -1.592 114.336 115.700 0.379 0.000 2.625 222 S HA 0.543 5.013 4.470 0.000 0.000 0.271 222 S C -2.079 172.919 174.600 0.664 0.000 1.161 222 S CA -0.949 57.498 58.200 0.411 0.000 0.820 222 S CB 2.202 65.547 63.200 0.243 0.000 1.137 222 S HN 0.282 nan 8.310 nan 0.000 0.470 223 W N 1.840 123.417 121.300 0.461 0.000 4.117 223 W HA 0.565 5.226 4.660 0.001 0.000 0.297 223 W C -1.428 175.389 176.519 0.498 0.000 1.208 223 W CA -0.249 57.455 57.345 0.599 0.000 1.327 223 W CB 1.003 30.980 29.460 0.862 0.000 1.178 223 W HN 1.232 nan 8.180 nan 0.000 0.457 224 S N 4.892 120.817 115.700 0.375 0.000 2.568 224 S HA 0.917 5.387 4.470 0.000 0.000 0.302 224 S C -1.488 172.974 174.600 -0.230 0.000 1.082 224 S CA -0.513 57.663 58.200 -0.041 0.000 1.009 224 S CB 2.637 65.826 63.200 -0.017 0.000 1.069 224 S HN 0.757 nan 8.310 nan 0.000 0.500 225 F N 0.565 119.977 119.950 -0.897 0.000 2.628 225 F HA 0.635 5.162 4.527 0.000 0.000 0.309 225 F C -1.416 173.872 175.800 -0.853 0.000 1.108 225 F CA -0.005 57.405 58.000 -0.983 0.000 0.971 225 F CB 1.987 39.963 39.000 -1.706 0.000 1.279 225 F HN 0.769 nan 8.300 nan 0.000 0.441 226 T N 3.321 117.212 114.554 -1.105 0.000 3.071 226 T HA 0.569 4.919 4.350 0.000 0.000 0.311 226 T C -1.374 172.878 174.700 -0.747 0.000 1.042 226 T CA -0.830 60.857 62.100 -0.689 0.000 1.028 226 T CB 1.462 70.105 68.868 -0.375 0.000 1.068 226 T HN 0.691 nan 8.240 nan 0.000 0.451 227 S N 1.674 117.132 115.700 -0.404 0.000 2.526 227 S HA 0.859 5.329 4.470 0.000 0.000 0.293 227 S C -0.793 173.807 174.600 0.001 0.000 1.092 227 S CA -0.767 57.356 58.200 -0.128 0.000 0.980 227 S CB 2.006 65.250 63.200 0.074 0.000 1.048 227 S HN 0.514 nan 8.310 nan 0.000 0.483 228 T N 2.959 117.546 114.554 0.054 0.000 2.879 228 T HA 0.558 4.908 4.350 0.000 0.000 0.290 228 T C -1.414 173.345 174.700 0.097 0.000 0.993 228 T CA -0.448 61.685 62.100 0.054 0.000 0.975 228 T CB 1.188 70.067 68.868 0.018 0.000 0.981 228 T HN 0.679 nan 8.240 nan 0.000 0.439 229 L N 4.985 126.265 121.223 0.096 0.000 2.325 229 L HA 0.601 4.941 4.340 0.000 0.000 0.281 229 L C -0.921 175.998 176.870 0.082 0.000 1.004 229 L CA -0.802 54.105 54.840 0.112 0.000 0.823 229 L CB 0.781 42.914 42.059 0.124 0.000 1.236 229 L HN 0.504 nan 8.230 nan 0.000 0.415 230 I N 4.416 125.034 120.570 0.080 0.000 2.379 230 I HA 0.155 4.325 4.170 0.000 0.000 0.290 230 I C 0.753 176.908 176.117 0.064 0.000 1.063 230 I CA 0.054 61.391 61.300 0.060 0.000 1.351 230 I CB 0.689 38.720 38.000 0.052 0.000 1.410 230 I HN 0.730 nan 8.210 nan 0.000 0.505 231 T N 1.728 116.314 114.554 0.053 0.000 3.379 231 T HA 0.439 4.789 4.350 0.000 0.000 0.274 231 T C 0.239 174.965 174.700 0.042 0.000 1.555 231 T CA -0.548 61.582 62.100 0.051 0.000 1.297 231 T CB 0.128 69.022 68.868 0.044 0.000 1.132 231 T HN 0.778 nan 8.240 nan 0.000 0.722 232 T N 0.000 114.580 114.554 0.043 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.121 62.100 0.035 0.000 1.349 232 T CB 0.000 68.884 68.868 0.027 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658