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 2dva_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.057 52.037 0.033 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 E N 2.117 122.345 120.200 0.047 0.000 2.044 2 E HA 0.491 4.841 4.350 0.000 0.000 0.282 2 E C -0.587 176.050 176.600 0.061 0.000 1.031 2 E CA 0.011 56.442 56.400 0.051 0.000 0.824 2 E CB 0.615 30.349 29.700 0.057 0.000 1.076 2 E HN 0.519 nan 8.360 nan 0.000 0.395 3 T N 3.444 118.028 114.554 0.050 0.000 2.797 3 T HA 0.351 4.701 4.350 0.000 0.000 0.279 3 T C -0.714 174.026 174.700 0.067 0.000 0.991 3 T CA -0.532 61.597 62.100 0.050 0.000 0.979 3 T CB 1.417 70.296 68.868 0.019 0.000 0.943 3 T HN 0.198 nan 8.240 nan 0.000 0.444 4 V N 3.935 123.908 119.914 0.099 0.000 2.409 4 V HA 0.748 4.868 4.120 0.000 0.000 0.291 4 V C -0.142 176.021 176.094 0.115 0.000 1.020 4 V CA -0.595 61.791 62.300 0.143 0.000 0.848 4 V CB 1.443 33.392 31.823 0.210 0.000 0.990 4 V HN 1.068 nan 8.190 nan 0.000 0.430 5 S N 5.146 120.884 115.700 0.063 0.000 2.556 5 S HA 0.965 5.435 4.470 0.000 0.000 0.271 5 S C -1.048 173.529 174.600 -0.039 0.000 1.135 5 S CA -0.685 57.466 58.200 -0.082 0.000 0.858 5 S CB 2.512 65.646 63.200 -0.110 0.000 1.114 5 S HN 1.091 nan 8.310 nan 0.000 0.468 6 F N -0.850 118.965 119.950 -0.225 0.000 2.817 6 F HA 0.862 5.389 4.527 0.000 0.000 0.317 6 F C -1.528 174.053 175.800 -0.364 0.000 1.168 6 F CA -0.891 56.903 58.000 -0.342 0.000 0.911 6 F CB 0.945 39.647 39.000 -0.498 0.000 1.337 6 F HN 0.802 nan 8.300 nan 0.000 0.464 7 N N -0.097 118.533 118.700 -0.117 0.000 2.452 7 N HA 0.567 5.307 4.740 0.000 0.000 0.277 7 N C -2.493 172.818 175.510 -0.332 0.000 1.078 7 N CA -0.474 52.493 53.050 -0.140 0.000 0.947 7 N CB 1.587 40.001 38.487 -0.121 0.000 1.655 7 N HN 0.649 nan 8.380 nan 0.000 0.490 8 F N 2.361 122.346 119.950 0.059 0.000 2.445 8 F HA 0.470 4.997 4.527 0.000 0.000 0.348 8 F C 1.147 176.829 175.800 -0.197 0.000 1.125 8 F CA -0.769 57.139 58.000 -0.153 0.000 0.983 8 F CB 1.693 40.491 39.000 -0.336 0.000 1.198 8 F HN 0.471 nan 8.300 nan 0.000 0.436 9 N N 0.854 119.533 118.700 -0.035 0.000 2.405 9 N HA 0.026 4.766 4.740 0.000 0.000 0.175 9 N C -0.168 175.300 175.510 -0.069 0.000 1.051 9 N CA 0.405 53.444 53.050 -0.018 0.000 0.899 9 N CB 0.519 39.002 38.487 -0.007 0.000 1.000 9 N HN 0.548 nan 8.380 nan 0.000 0.451 10 S N -0.692 114.902 115.700 -0.178 0.000 2.552 10 S HA 0.623 5.093 4.470 0.000 0.000 0.272 10 S C -1.299 173.140 174.600 -0.269 0.000 1.150 10 S CA -0.931 57.178 58.200 -0.152 0.000 0.849 10 S CB 1.008 64.218 63.200 0.017 0.000 1.113 10 S HN -0.042 nan 8.310 nan 0.000 0.458 11 F N 1.423 121.486 119.950 0.187 0.000 2.522 11 F HA 0.756 5.283 4.527 0.000 0.000 0.324 11 F C 0.573 176.464 175.800 0.152 0.000 1.077 11 F CA -0.546 57.559 58.000 0.174 0.000 0.944 11 F CB 2.412 41.484 39.000 0.120 0.000 1.175 11 F HN 0.770 nan 8.300 nan 0.000 0.468 12 S N -0.240 115.670 115.700 0.350 0.000 2.659 12 S HA 0.259 4.729 4.470 0.000 0.000 0.312 12 S C 0.410 175.141 174.600 0.218 0.000 1.114 12 S CA -0.824 57.506 58.200 0.217 0.000 1.063 12 S CB 1.183 64.481 63.200 0.163 0.000 0.996 12 S HN 0.826 nan 8.310 nan 0.000 0.478 13 E N 2.869 123.091 120.200 0.037 0.000 2.233 13 E HA -0.169 4.181 4.350 0.000 0.000 0.199 13 E C 1.369 177.965 176.600 -0.006 0.000 1.004 13 E CA 1.431 57.691 56.400 -0.234 0.000 0.819 13 E CB -0.664 28.807 29.700 -0.382 0.000 0.738 13 E HN 0.778 nan 8.360 nan 0.000 0.478 14 G N 1.036 109.876 108.800 0.066 0.000 2.985 14 G HA2 -0.125 3.835 3.960 0.000 0.000 0.209 14 G HA3 -0.125 3.835 3.960 0.000 0.000 0.209 14 G C 0.126 175.108 174.900 0.136 0.000 1.165 14 G CA -0.349 44.802 45.100 0.085 0.000 0.776 14 G HN 0.274 nan 8.290 nan 0.000 0.541 15 N N 0.980 119.806 118.700 0.210 0.000 2.406 15 N HA 0.192 4.932 4.740 0.000 0.000 0.251 15 N C -1.117 174.491 175.510 0.163 0.000 1.069 15 N CA -1.676 51.486 53.050 0.187 0.000 0.947 15 N CB 1.880 40.510 38.487 0.238 0.000 1.111 15 N HN -0.095 nan 8.380 nan 0.000 0.497 16 P HA -0.103 nan 4.420 nan 0.000 0.228 16 P C 0.701 177.963 177.300 -0.064 0.000 1.151 16 P CA 0.580 63.693 63.100 0.021 0.000 0.770 16 P CB 0.157 31.860 31.700 0.006 0.000 0.786 17 A N -0.378 122.414 122.820 -0.047 0.000 2.259 17 A HA 0.029 4.349 4.320 0.000 0.000 0.212 17 A C 1.218 178.645 177.584 -0.262 0.000 1.178 17 A CA 0.660 52.607 52.037 -0.150 0.000 0.734 17 A CB -0.834 18.181 19.000 0.024 0.000 0.774 17 A HN 0.241 nan 8.150 nan 0.000 0.481 18 I N -0.690 119.732 120.570 -0.246 0.000 2.619 18 I HA 0.194 4.364 4.170 0.000 0.000 0.292 18 I C -1.277 174.501 176.117 -0.565 0.000 1.100 18 I CA -0.790 60.251 61.300 -0.432 0.000 1.043 18 I CB 2.304 39.963 38.000 -0.569 0.000 1.239 18 I HN 0.024 nan 8.210 nan 0.000 0.420 19 N N 4.983 123.394 118.700 -0.482 0.000 2.434 19 N HA 0.468 5.208 4.740 0.000 0.000 0.272 19 N C -1.408 173.819 175.510 -0.472 0.000 1.040 19 N CA -0.181 52.657 53.050 -0.354 0.000 0.956 19 N CB 0.800 39.172 38.487 -0.191 0.000 1.108 19 N HN 0.254 nan 8.380 nan 0.000 0.481 20 F N 1.538 121.463 119.950 -0.042 0.000 2.388 20 F HA 0.350 4.877 4.527 0.000 0.000 0.358 20 F C 0.452 176.229 175.800 -0.038 0.000 1.122 20 F CA -0.628 57.345 58.000 -0.044 0.000 1.056 20 F CB 1.005 39.979 39.000 -0.043 0.000 1.155 20 F HN 0.200 nan 8.300 nan 0.000 0.461 21 Q N 1.876 121.738 119.800 0.103 0.000 2.342 21 Q HA 0.663 5.003 4.340 0.000 0.000 0.267 21 Q C 0.588 176.608 176.000 0.033 0.000 1.038 21 Q CA -0.596 55.236 55.803 0.048 0.000 0.832 21 Q CB 2.429 31.174 28.738 0.011 0.000 1.323 21 Q HN 0.886 nan 8.270 nan 0.000 0.448 22 G N 2.348 111.154 108.800 0.010 0.000 2.550 22 G HA2 -0.305 3.655 3.960 0.000 0.000 0.277 22 G HA3 -0.305 3.655 3.960 0.000 0.000 0.277 22 G C -0.057 174.838 174.900 -0.007 0.000 1.190 22 G CA 0.214 45.308 45.100 -0.010 0.000 0.971 22 G HN 0.756 nan 8.290 nan 0.000 0.559 23 D N 0.598 120.986 120.400 -0.021 0.000 2.349 23 D HA 0.184 4.824 4.640 0.000 0.000 0.224 23 D C 1.513 177.801 176.300 -0.019 0.000 1.029 23 D CA 0.518 54.503 54.000 -0.025 0.000 0.879 23 D CB -0.023 40.757 40.800 -0.034 0.000 0.906 23 D HN 0.392 nan 8.370 nan 0.000 0.528 24 V N 0.793 120.709 119.914 0.004 0.000 2.814 24 V HA 0.046 4.166 4.120 0.000 0.000 0.307 24 V C 0.858 176.930 176.094 -0.037 0.000 1.089 24 V CA 0.698 63.010 62.300 0.020 0.000 1.212 24 V CB 1.077 32.974 31.823 0.124 0.000 0.912 24 V HN 0.095 nan 8.190 nan 0.000 0.497 25 T N 3.535 118.052 114.554 -0.063 0.000 2.883 25 T HA 0.618 4.968 4.350 0.000 0.000 0.301 25 T C -1.318 173.309 174.700 -0.122 0.000 1.158 25 T CA -0.446 61.576 62.100 -0.129 0.000 1.007 25 T CB 1.784 70.602 68.868 -0.083 0.000 1.186 25 T HN 0.372 nan 8.240 nan 0.000 0.499 26 V N 4.606 124.424 119.914 -0.159 0.000 2.409 26 V HA 0.505 4.625 4.120 0.000 0.000 0.291 26 V C 0.133 176.209 176.094 -0.030 0.000 1.020 26 V CA -0.816 61.439 62.300 -0.075 0.000 0.848 26 V CB 1.293 33.059 31.823 -0.096 0.000 0.990 26 V HN 0.759 nan 8.190 nan 0.000 0.430 27 L N 3.232 124.464 121.223 0.016 0.000 2.456 27 L HA 0.291 4.631 4.340 0.000 0.000 0.257 27 L C 1.757 178.648 176.870 0.036 0.000 1.162 27 L CA -0.187 54.666 54.840 0.021 0.000 0.808 27 L CB 1.084 43.162 42.059 0.032 0.000 1.136 27 L HN 0.821 nan 8.230 nan 0.000 0.466 28 S N -0.356 115.359 115.700 0.026 0.000 2.500 28 S HA -0.140 4.330 4.470 0.000 0.000 0.239 28 S C 1.146 175.773 174.600 0.044 0.000 0.989 28 S CA 0.878 59.096 58.200 0.030 0.000 0.951 28 S CB -0.562 62.650 63.200 0.020 0.000 0.759 28 S HN 0.856 nan 8.310 nan 0.000 0.523 29 N N 1.121 119.853 118.700 0.053 0.000 2.322 29 N HA 0.167 4.907 4.740 0.000 0.000 0.194 29 N C 1.232 176.795 175.510 0.089 0.000 1.126 29 N CA 0.731 53.817 53.050 0.061 0.000 0.845 29 N CB -0.283 38.238 38.487 0.056 0.000 0.976 29 N HN 0.570 nan 8.380 nan 0.000 0.475 30 G N 0.130 108.996 108.800 0.110 0.000 2.199 30 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 30 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 30 G C -0.334 174.732 174.900 0.277 0.000 0.982 30 G CA -0.024 45.178 45.100 0.170 0.000 0.632 30 G HN 0.553 nan 8.290 nan 0.000 0.529 31 N N 0.029 118.852 118.700 0.205 0.000 2.525 31 N HA 0.511 5.251 4.740 0.000 0.000 0.271 31 N C 0.013 175.602 175.510 0.132 0.000 1.194 31 N CA -0.330 52.847 53.050 0.210 0.000 0.964 31 N CB 0.942 39.503 38.487 0.123 0.000 1.126 31 N HN 0.222 nan 8.380 nan 0.000 0.452 32 I N 1.678 122.265 120.570 0.028 0.000 2.315 32 I HA 0.061 4.231 4.170 0.000 0.000 0.291 32 I C 0.179 176.264 176.117 -0.052 0.000 1.006 32 I CA -0.263 60.984 61.300 -0.088 0.000 1.265 32 I CB 1.188 38.979 38.000 -0.348 0.000 1.387 32 I HN 0.441 nan 8.210 nan 0.000 0.475 33 Q N 6.319 126.105 119.800 -0.022 0.000 2.340 33 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 33 Q C -0.025 175.973 176.000 -0.003 0.000 0.964 33 Q CA -0.520 55.282 55.803 -0.002 0.000 0.900 33 Q CB 1.486 30.225 28.738 0.001 0.000 1.228 33 Q HN 0.739 nan 8.270 nan 0.000 0.449 34 L N 2.253 123.482 121.223 0.011 0.000 2.095 34 L HA 0.048 4.388 4.340 0.000 0.000 0.204 34 L C 1.120 177.989 176.870 -0.002 0.000 1.080 34 L CA 0.928 55.763 54.840 -0.008 0.000 0.759 34 L CB -0.158 41.872 42.059 -0.048 0.000 0.914 34 L HN 0.696 nan 8.230 nan 0.000 0.439 35 T N -3.332 111.253 114.554 0.052 0.000 2.940 35 T HA 0.276 4.626 4.350 0.000 0.000 0.288 35 T C -0.225 174.480 174.700 0.010 0.000 1.033 35 T CA -0.790 61.331 62.100 0.035 0.000 1.033 35 T CB 2.034 70.963 68.868 0.101 0.000 1.079 35 T HN -0.103 nan 8.240 nan 0.000 0.496 36 N N 1.389 120.077 118.700 -0.021 0.000 2.439 36 N HA 0.170 4.910 4.740 0.000 0.000 0.249 36 N C 0.642 176.114 175.510 -0.064 0.000 1.003 36 N CA -0.700 52.327 53.050 -0.038 0.000 0.942 36 N CB 0.720 39.181 38.487 -0.043 0.000 1.115 36 N HN 0.482 nan 8.380 nan 0.000 0.505 37 L N 3.029 124.211 121.223 -0.069 0.000 2.265 37 L HA -0.055 4.285 4.340 0.000 0.000 0.215 37 L C 1.352 178.124 176.870 -0.163 0.000 1.117 37 L CA 1.104 55.872 54.840 -0.120 0.000 0.782 37 L CB -0.419 41.593 42.059 -0.079 0.000 0.914 37 L HN 0.565 nan 8.230 nan 0.000 0.441 38 N N -0.415 118.225 118.700 -0.100 0.000 2.276 38 N HA 0.042 4.782 4.740 0.000 0.000 0.212 38 N C 0.331 175.794 175.510 -0.078 0.000 1.127 38 N CA 0.129 53.130 53.050 -0.082 0.000 0.834 38 N CB 0.694 39.159 38.487 -0.037 0.000 1.014 38 N HN 0.357 nan 8.380 nan 0.000 0.491 39 K N 0.691 121.033 120.400 -0.096 0.000 2.318 39 K HA 0.362 4.682 4.320 0.000 0.000 0.249 39 K C -0.726 175.820 176.600 -0.090 0.000 0.942 39 K CA -0.487 55.755 56.287 -0.075 0.000 0.808 39 K CB 2.224 34.689 32.500 -0.058 0.000 1.189 39 K HN -0.313 nan 8.250 nan 0.000 0.428 40 V N 3.865 123.740 119.914 -0.064 0.000 2.686 40 V HA 0.047 4.167 4.120 0.000 0.000 0.295 40 V C 0.299 176.360 176.094 -0.055 0.000 1.055 40 V CA -0.048 62.217 62.300 -0.058 0.000 1.050 40 V CB 0.658 32.462 31.823 -0.032 0.000 0.984 40 V HN 1.084 nan 8.190 nan 0.000 0.482 41 N N 1.726 120.391 118.700 -0.058 0.000 2.714 41 N HA -0.178 4.562 4.740 0.000 0.000 0.252 41 N C 0.273 175.746 175.510 -0.060 0.000 1.014 41 N CA 0.466 53.483 53.050 -0.054 0.000 0.735 41 N CB -0.318 38.143 38.487 -0.042 0.000 0.924 41 N HN 0.706 nan 8.380 nan 0.000 0.540 42 S N 0.145 115.805 115.700 -0.067 0.000 2.572 42 S HA 0.438 4.908 4.470 0.000 0.000 0.279 42 S C 0.017 174.570 174.600 -0.078 0.000 1.341 42 S CA -0.233 57.928 58.200 -0.065 0.000 1.043 42 S CB 0.960 64.124 63.200 -0.060 0.000 0.887 42 S HN 0.182 nan 8.310 nan 0.000 0.516 43 V N 3.186 123.052 119.914 -0.080 0.000 2.711 43 V HA 0.713 4.833 4.120 0.000 0.000 0.304 43 V C 0.299 176.341 176.094 -0.087 0.000 1.097 43 V CA -0.393 61.843 62.300 -0.106 0.000 0.906 43 V CB 1.772 33.525 31.823 -0.117 0.000 1.015 43 V HN 1.052 nan 8.190 nan 0.000 0.427 44 G N 4.097 112.839 108.800 -0.097 0.000 2.638 44 G HA2 0.832 4.792 3.960 0.000 0.000 0.302 44 G HA3 0.832 4.792 3.960 0.000 0.000 0.302 44 G C -1.242 173.620 174.900 -0.064 0.000 1.365 44 G CA -0.775 44.291 45.100 -0.057 0.000 0.987 44 G HN 0.589 nan 8.290 nan 0.000 0.495 45 R N 0.061 120.550 120.500 -0.019 0.000 2.774 45 R HA 0.761 5.101 4.340 0.000 0.000 0.272 45 R C -1.807 174.510 176.300 0.028 0.000 1.000 45 R CA -0.946 55.162 56.100 0.013 0.000 0.906 45 R CB 2.785 33.097 30.300 0.020 0.000 1.227 45 R HN 0.446 nan 8.270 nan 0.000 0.468 46 V N 3.275 123.204 119.914 0.025 0.000 2.709 46 V HA 0.619 4.739 4.120 0.000 0.000 0.308 46 V C -1.520 174.516 176.094 -0.097 0.000 1.062 46 V CA -0.702 61.540 62.300 -0.097 0.000 0.901 46 V CB 2.001 33.741 31.823 -0.140 0.000 1.003 46 V HN 0.552 nan 8.190 nan 0.000 0.425 47 L N 5.587 126.714 121.223 -0.160 0.000 2.401 47 L HA 0.499 4.839 4.340 0.000 0.000 0.266 47 L C -1.248 175.596 176.870 -0.043 0.000 0.991 47 L CA -0.887 53.886 54.840 -0.112 0.000 0.818 47 L CB 2.134 44.097 42.059 -0.160 0.000 1.321 47 L HN 0.700 nan 8.230 nan 0.000 0.413 48 Y N 1.771 122.062 120.300 -0.016 0.000 2.569 48 Y HA 0.161 4.711 4.550 0.000 0.000 0.332 48 Y C 1.150 176.951 175.900 -0.164 0.000 1.120 48 Y CA 0.252 58.265 58.100 -0.145 0.000 1.416 48 Y CB 1.419 39.718 38.460 -0.268 0.000 1.210 48 Y HN 0.755 nan 8.280 nan 0.000 0.528 49 A N 6.889 129.381 122.820 -0.547 0.000 1.903 49 A HA -0.230 4.090 4.320 0.000 0.000 0.219 49 A C 1.474 178.838 177.584 -0.367 0.000 1.191 49 A CA 1.467 53.257 52.037 -0.412 0.000 0.638 49 A CB -0.596 18.178 19.000 -0.378 0.000 0.823 49 A HN 0.813 nan 8.150 nan 0.000 0.451 50 M N 1.926 121.195 119.600 -0.552 0.000 2.227 50 M HA 0.181 4.661 4.480 0.000 0.000 0.349 50 M C -2.377 173.887 176.300 -0.060 0.000 1.443 50 M CA -1.906 53.238 55.300 -0.259 0.000 1.110 50 M CB 0.758 33.233 32.600 -0.207 0.000 1.773 50 M HN 0.074 nan 8.290 nan 0.000 0.463 51 P HA 0.152 nan 4.420 nan 0.000 0.275 51 P C -1.215 176.121 177.300 0.061 0.000 1.227 51 P CA -0.318 62.782 63.100 0.001 0.000 0.781 51 P CB 0.839 32.514 31.700 -0.043 0.000 0.906 52 V N 4.141 124.125 119.914 0.117 0.000 2.435 52 V HA 0.336 4.456 4.120 0.000 0.000 0.290 52 V C 0.987 177.152 176.094 0.118 0.000 1.030 52 V CA -0.765 61.634 62.300 0.164 0.000 0.881 52 V CB 1.299 33.290 31.823 0.280 0.000 0.983 52 V HN 0.522 nan 8.190 nan 0.000 0.445 53 R N 4.451 125.000 120.500 0.080 0.000 2.248 53 R HA 0.303 4.643 4.340 0.000 0.000 0.337 53 R C 0.935 177.291 176.300 0.094 0.000 1.085 53 R CA -0.205 55.900 56.100 0.008 0.000 0.934 53 R CB 0.355 30.647 30.300 -0.014 0.000 1.034 53 R HN 0.886 nan 8.270 nan 0.000 0.465 54 I N 2.420 123.049 120.570 0.098 0.000 3.603 54 I HA 0.270 4.440 4.170 0.000 0.000 0.297 54 I C -0.088 176.257 176.117 0.380 0.000 1.269 54 I CA -0.395 61.072 61.300 0.278 0.000 1.361 54 I CB 0.010 38.217 38.000 0.346 0.000 1.063 54 I HN 0.386 nan 8.210 nan 0.000 0.448 55 W N 0.421 121.789 121.300 0.114 0.000 3.248 55 W HA 0.587 5.247 4.660 0.000 0.000 0.311 55 W C -1.601 174.962 176.519 0.073 0.000 1.258 55 W CA -1.189 56.213 57.345 0.096 0.000 1.191 55 W CB 0.606 30.119 29.460 0.089 0.000 1.389 55 W HN -0.207 nan 8.180 nan 0.000 0.561 56 S N 0.974 116.896 115.700 0.370 0.000 2.462 56 S HA 0.347 4.817 4.470 0.000 0.000 0.294 56 S C 0.970 175.788 174.600 0.364 0.000 1.144 56 S CA 0.193 58.522 58.200 0.215 0.000 1.088 56 S CB 1.381 64.671 63.200 0.149 0.000 1.009 56 S HN 0.549 nan 8.310 nan 0.000 0.484 57 S N 3.893 119.733 115.700 0.235 0.000 2.562 57 S HA 0.166 4.636 4.470 0.000 0.000 0.221 57 S C 1.508 176.215 174.600 0.178 0.000 0.975 57 S CA 0.265 58.648 58.200 0.305 0.000 0.918 57 S CB -0.119 63.202 63.200 0.202 0.000 0.772 57 S HN 0.799 nan 8.310 nan 0.000 0.531 58 A N 2.421 125.319 122.820 0.129 0.000 1.887 58 A HA 0.120 4.440 4.320 0.000 0.000 0.210 58 A C 2.440 180.078 177.584 0.090 0.000 1.221 58 A CA 1.370 53.461 52.037 0.089 0.000 0.635 58 A CB -1.152 17.886 19.000 0.063 0.000 0.881 58 A HN 0.640 nan 8.150 nan 0.000 0.456 59 T N -4.887 109.729 114.554 0.103 0.000 3.031 59 T HA 0.389 4.739 4.350 0.000 0.000 0.254 59 T C 1.533 176.292 174.700 0.100 0.000 1.060 59 T CA 1.342 63.496 62.100 0.090 0.000 1.135 59 T CB 0.146 69.066 68.868 0.085 0.000 0.896 59 T HN 1.732 nan 8.240 nan 0.000 0.472 60 G N 1.493 110.380 108.800 0.146 0.000 2.175 60 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 60 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 60 G C -0.076 174.901 174.900 0.128 0.000 0.982 60 G CA -0.050 45.126 45.100 0.127 0.000 0.641 60 G HN 0.699 nan 8.290 nan 0.000 0.527 61 N N -0.349 118.443 118.700 0.153 0.000 2.479 61 N HA 0.435 5.175 4.740 0.000 0.000 0.257 61 N C -0.139 175.506 175.510 0.225 0.000 1.232 61 N CA 0.202 53.342 53.050 0.150 0.000 0.920 61 N CB 1.309 39.873 38.487 0.128 0.000 1.105 61 N HN 0.116 nan 8.380 nan 0.000 0.444 62 V N 0.930 120.966 119.914 0.204 0.000 2.680 62 V HA 0.582 4.702 4.120 0.000 0.000 0.309 62 V C 0.130 176.385 176.094 0.268 0.000 1.052 62 V CA -0.923 61.546 62.300 0.282 0.000 0.908 62 V CB 1.557 33.535 31.823 0.257 0.000 1.001 62 V HN 0.771 nan 8.190 nan 0.000 0.431 63 A N 2.844 125.860 122.820 0.327 0.000 2.287 63 A HA 0.763 5.083 4.320 0.000 0.000 0.273 63 A C 0.287 178.090 177.584 0.364 0.000 1.091 63 A CA -0.192 52.025 52.037 0.301 0.000 0.817 63 A CB 0.614 19.802 19.000 0.314 0.000 1.069 63 A HN 0.761 nan 8.150 nan 0.000 0.492 64 S N -0.631 115.220 115.700 0.252 0.000 2.578 64 S HA 0.826 5.296 4.470 0.000 0.000 0.301 64 S C -0.884 173.848 174.600 0.221 0.000 1.091 64 S CA -0.269 58.037 58.200 0.178 0.000 1.032 64 S CB 0.981 64.194 63.200 0.021 0.000 1.064 64 S HN 0.881 nan 8.310 nan 0.000 0.508 65 F N 0.519 120.524 119.950 0.092 0.000 2.645 65 F HA 0.865 5.392 4.527 0.000 0.000 0.310 65 F C -1.799 173.914 175.800 -0.144 0.000 1.102 65 F CA -1.470 56.440 58.000 -0.151 0.000 0.952 65 F CB 0.928 39.769 39.000 -0.265 0.000 1.326 65 F HN 0.403 nan 8.300 nan 0.000 0.456 66 L N 1.977 123.195 121.223 -0.009 0.000 2.438 66 L HA 0.825 5.165 4.340 0.000 0.000 0.270 66 L C -1.122 175.702 176.870 -0.077 0.000 0.972 66 L CA 0.071 54.900 54.840 -0.018 0.000 0.831 66 L CB 1.883 43.888 42.059 -0.091 0.000 1.273 66 L HN 1.073 nan 8.230 nan 0.000 0.405 67 T N 2.849 117.468 114.554 0.108 0.000 2.956 67 T HA 0.820 5.170 4.350 0.000 0.000 0.312 67 T C -1.283 173.524 174.700 0.177 0.000 1.151 67 T CA -0.251 61.945 62.100 0.161 0.000 1.024 67 T CB 1.298 70.415 68.868 0.414 0.000 1.140 67 T HN 0.704 nan 8.240 nan 0.000 0.473 68 S N 2.493 118.329 115.700 0.226 0.000 2.548 68 S HA 0.945 5.415 4.470 0.000 0.000 0.286 68 S C -1.490 173.322 174.600 0.352 0.000 1.098 68 S CA -0.666 57.587 58.200 0.088 0.000 0.930 68 S CB 1.014 64.227 63.200 0.022 0.000 1.070 68 S HN 0.719 nan 8.310 nan 0.000 0.480 69 F N -0.896 119.180 119.950 0.210 0.000 2.741 69 F HA 0.857 5.384 4.527 0.000 0.000 0.313 69 F C -0.757 175.086 175.800 0.072 0.000 1.153 69 F CA -1.076 57.061 58.000 0.227 0.000 0.931 69 F CB 0.974 40.113 39.000 0.232 0.000 1.335 69 F HN 0.488 nan 8.300 nan 0.000 0.460 70 S N 1.003 116.893 115.700 0.317 0.000 2.547 70 S HA 0.877 5.347 4.470 0.000 0.000 0.281 70 S C -1.264 173.427 174.600 0.152 0.000 1.118 70 S CA -0.602 57.647 58.200 0.083 0.000 0.947 70 S CB 1.795 65.008 63.200 0.022 0.000 1.053 70 S HN 1.254 nan 8.310 nan 0.000 0.482 71 F N -0.528 119.440 119.950 0.031 0.000 2.691 71 F HA 0.911 5.438 4.527 0.000 0.000 0.334 71 F C -0.620 175.188 175.800 0.014 0.000 1.107 71 F CA -1.061 56.924 58.000 -0.025 0.000 0.991 71 F CB 1.214 40.154 39.000 -0.100 0.000 1.400 71 F HN 0.774 nan 8.300 nan 0.000 0.503 72 E N 1.399 121.841 120.200 0.404 0.000 2.321 72 E HA 0.440 4.790 4.350 0.000 0.000 0.281 72 E C -2.050 174.717 176.600 0.278 0.000 0.910 72 E CA -0.776 55.779 56.400 0.258 0.000 0.770 72 E CB 2.077 31.841 29.700 0.108 0.000 1.225 72 E HN 0.823 nan 8.360 nan 0.000 0.417 73 M N 3.392 123.145 119.600 0.255 0.000 2.393 73 M HA 0.457 4.937 4.480 0.000 0.000 0.316 73 M C -0.789 175.543 176.300 0.053 0.000 1.087 73 M CA -0.693 54.681 55.300 0.123 0.000 0.937 73 M CB 2.351 35.057 32.600 0.178 0.000 1.668 73 M HN 0.268 nan 8.290 nan 0.000 0.438 74 K N 1.766 122.157 120.400 -0.015 0.000 2.468 74 K HA 0.321 4.641 4.320 0.000 0.000 0.252 74 K C -1.465 175.120 176.600 -0.025 0.000 0.932 74 K CA -0.722 55.560 56.287 -0.008 0.000 0.794 74 K CB 1.828 34.328 32.500 0.000 0.000 1.241 74 K HN 0.580 nan 8.250 nan 0.000 0.428 75 D N 3.532 123.930 120.400 -0.003 0.000 2.368 75 D HA 0.208 4.848 4.640 0.000 0.000 0.240 75 D C 0.323 176.637 176.300 0.022 0.000 1.169 75 D CA 0.189 54.196 54.000 0.011 0.000 0.906 75 D CB 0.785 41.598 40.800 0.022 0.000 1.187 75 D HN 0.531 nan 8.370 nan 0.000 0.435 76 I N -3.032 117.569 120.570 0.052 0.000 2.769 76 I HA 0.413 4.583 4.170 0.000 0.000 0.298 76 I C -0.566 175.616 176.117 0.109 0.000 1.128 76 I CA -1.195 60.151 61.300 0.078 0.000 1.031 76 I CB 2.479 40.535 38.000 0.093 0.000 1.235 76 I HN 0.037 nan 8.210 nan 0.000 0.423 77 K N 4.111 124.557 120.400 0.077 0.000 2.234 77 K HA 0.263 4.584 4.320 0.000 0.000 0.282 77 K C -0.962 175.657 176.600 0.031 0.000 1.039 77 K CA -0.306 55.997 56.287 0.026 0.000 0.928 77 K CB 0.834 33.337 32.500 0.006 0.000 1.039 77 K HN 0.685 nan 8.250 nan 0.000 0.470 78 D N 5.138 125.416 120.400 -0.204 0.000 2.517 78 D HA 0.150 4.790 4.640 0.000 0.000 0.301 78 D C -1.274 174.726 176.300 -0.499 0.000 1.202 78 D CA -0.131 53.705 54.000 -0.273 0.000 0.910 78 D CB 0.232 40.866 40.800 -0.276 0.000 1.021 78 D HN 0.405 nan 8.370 nan 0.000 0.499 79 Y N -0.069 120.232 120.300 0.003 0.000 2.536 79 Y HA 0.195 4.745 4.550 0.000 0.000 0.347 79 Y C 0.400 176.308 175.900 0.013 0.000 1.000 79 Y CA -1.234 56.868 58.100 0.004 0.000 1.051 79 Y CB 1.365 39.823 38.460 -0.003 0.000 1.259 79 Y HN -0.069 nan 8.280 nan 0.000 0.468 80 D N 3.256 123.767 120.400 0.186 0.000 2.401 80 D HA 0.162 4.802 4.640 0.000 0.000 0.254 80 D C -2.596 173.786 176.300 0.137 0.000 1.192 80 D CA -1.709 52.375 54.000 0.139 0.000 0.885 80 D CB 0.837 41.716 40.800 0.132 0.000 1.147 80 D HN 0.077 nan 8.370 nan 0.000 0.478 81 P HA 0.200 nan 4.420 nan 0.000 0.257 81 P C -1.247 176.138 177.300 0.142 0.000 1.269 81 P CA 0.220 63.380 63.100 0.101 0.000 1.122 81 P CB 0.356 32.106 31.700 0.084 0.000 1.285 82 A N 2.820 125.713 122.820 0.122 0.000 2.602 82 A HA 0.434 4.754 4.320 0.000 0.000 0.290 82 A C 0.106 177.829 177.584 0.232 0.000 1.114 82 A CA -0.480 51.657 52.037 0.166 0.000 0.683 82 A CB 1.095 20.130 19.000 0.057 0.000 1.281 82 A HN 0.278 nan 8.150 nan 0.000 0.416 83 D N -0.340 120.214 120.400 0.256 0.000 2.417 83 D HA 0.401 5.041 4.640 0.000 0.000 0.207 83 D C 0.749 177.165 176.300 0.192 0.000 1.075 83 D CA 1.495 55.597 54.000 0.171 0.000 0.851 83 D CB 1.135 41.969 40.800 0.057 0.000 0.976 83 D HN 1.285 nan 8.370 nan 0.000 0.505 84 G N 0.768 109.716 108.800 0.248 0.000 2.354 84 G HA2 0.012 3.972 3.960 0.000 0.000 0.582 84 G HA3 0.012 3.972 3.960 0.000 0.000 0.582 84 G C -1.406 173.448 174.900 -0.076 0.000 1.316 84 G CA -0.935 44.267 45.100 0.169 0.000 0.995 84 G HN 0.049 nan 8.290 nan 0.000 0.573 85 I N 0.296 120.854 120.570 -0.021 0.000 2.569 85 I HA 0.721 4.891 4.170 0.000 0.000 0.296 85 I C -0.066 176.093 176.117 0.070 0.000 1.028 85 I CA -1.011 60.232 61.300 -0.094 0.000 1.082 85 I CB 2.177 40.035 38.000 -0.237 0.000 1.264 85 I HN 0.647 nan 8.210 nan 0.000 0.429 86 I N 4.989 125.582 120.570 0.039 0.000 2.498 86 I HA 0.401 4.571 4.170 0.000 0.000 0.290 86 I C -1.524 174.724 176.117 0.219 0.000 1.032 86 I CA -0.722 60.638 61.300 0.100 0.000 1.073 86 I CB 2.021 39.953 38.000 -0.112 0.000 1.251 86 I HN 0.489 nan 8.210 nan 0.000 0.426 87 F N 9.882 129.924 119.950 0.153 0.000 2.404 87 F HA 0.581 5.108 4.527 0.000 0.000 0.358 87 F C -1.215 174.618 175.800 0.055 0.000 1.120 87 F CA -0.820 57.118 58.000 -0.103 0.000 1.144 87 F CB 0.604 39.574 39.000 -0.050 0.000 1.133 87 F HN 0.312 nan 8.300 nan 0.000 0.495 88 F N 5.788 125.203 119.950 -0.891 0.000 2.620 88 F HA 0.856 5.383 4.527 0.000 0.000 0.320 88 F C -1.740 173.572 175.800 -0.813 0.000 1.069 88 F CA -2.416 55.169 58.000 -0.692 0.000 0.953 88 F CB 0.949 39.712 39.000 -0.395 0.000 1.322 88 F HN 0.247 nan 8.300 nan 0.000 0.479 89 I N 1.766 121.948 120.570 -0.647 0.000 2.545 89 I HA 0.860 5.030 4.170 0.000 0.000 0.292 89 I C -0.461 175.398 176.117 -0.431 0.000 1.040 89 I CA -1.007 59.769 61.300 -0.874 0.000 1.068 89 I CB 1.658 39.119 38.000 -0.898 0.000 1.251 89 I HN 1.065 nan 8.210 nan 0.000 0.424 90 A N 5.894 128.439 122.820 -0.459 0.000 2.564 90 A HA 0.813 5.133 4.320 0.000 0.000 0.291 90 A C -3.026 174.384 177.584 -0.290 0.000 1.102 90 A CA -1.443 50.438 52.037 -0.259 0.000 0.660 90 A CB 1.255 20.247 19.000 -0.012 0.000 1.283 90 A HN 0.391 nan 8.150 nan 0.000 0.430 91 P HA 0.042 nan 4.420 nan 0.000 0.266 91 P C 0.598 177.808 177.300 -0.150 0.000 1.193 91 P CA 0.479 63.448 63.100 -0.218 0.000 0.770 91 P CB 0.373 31.960 31.700 -0.188 0.000 0.836 92 E N 2.053 122.179 120.200 -0.123 0.000 2.331 92 E HA -0.237 4.113 4.350 0.000 0.000 0.199 92 E C 0.528 177.080 176.600 -0.080 0.000 1.008 92 E CA 1.216 57.554 56.400 -0.104 0.000 0.843 92 E CB -0.521 29.125 29.700 -0.089 0.000 0.761 92 E HN 0.490 nan 8.360 nan 0.000 0.507 93 D N 1.284 121.648 120.400 -0.061 0.000 2.342 93 D HA -0.039 4.601 4.640 0.000 0.000 0.221 93 D C 0.351 176.634 176.300 -0.028 0.000 1.101 93 D CA -0.100 53.877 54.000 -0.039 0.000 0.837 93 D CB -0.158 40.628 40.800 -0.023 0.000 0.938 93 D HN -0.051 nan 8.370 nan 0.000 0.508 94 T N 0.568 115.102 114.554 -0.034 0.000 2.934 94 T HA 0.069 4.419 4.350 0.000 0.000 0.306 94 T C -0.247 174.456 174.700 0.004 0.000 1.042 94 T CA 0.335 62.434 62.100 -0.001 0.000 1.145 94 T CB 0.480 69.366 68.868 0.031 0.000 0.982 94 T HN 0.099 nan 8.240 nan 0.000 0.544 95 Q N 2.979 122.781 119.800 0.002 0.000 2.501 95 Q HA 0.404 4.744 4.340 0.000 0.000 0.288 95 Q C -0.244 175.732 176.000 -0.039 0.000 1.051 95 Q CA -0.848 54.947 55.803 -0.013 0.000 0.788 95 Q CB 1.790 30.519 28.738 -0.015 0.000 1.469 95 Q HN 0.727 nan 8.270 nan 0.000 0.416 96 I N 2.805 123.342 120.570 -0.056 0.000 2.752 96 I HA -0.017 4.153 4.170 0.000 0.000 0.289 96 I C -1.845 174.227 176.117 -0.075 0.000 1.197 96 I CA -1.054 60.190 61.300 -0.093 0.000 1.432 96 I CB -0.061 37.889 38.000 -0.084 0.000 1.359 96 I HN 0.178 nan 8.210 nan 0.000 0.571 97 P HA -0.003 nan 4.420 nan 0.000 0.265 97 P C -0.579 176.695 177.300 -0.045 0.000 1.187 97 P CA -0.170 62.894 63.100 -0.060 0.000 0.766 97 P CB 0.487 32.144 31.700 -0.071 0.000 0.820 98 A N 3.237 126.040 122.820 -0.028 0.000 2.520 98 A HA 0.421 4.741 4.320 0.000 0.000 0.245 98 A C 1.473 179.044 177.584 -0.021 0.000 1.072 98 A CA 0.500 52.525 52.037 -0.021 0.000 0.761 98 A CB -1.207 17.785 19.000 -0.013 0.000 1.004 98 A HN 0.908 nan 8.150 nan 0.000 0.499 99 G N 1.903 110.690 108.800 -0.021 0.000 2.225 99 G HA2 -0.191 3.769 3.960 0.000 0.000 0.267 99 G HA3 -0.191 3.769 3.960 0.000 0.000 0.267 99 G C 0.540 175.426 174.900 -0.023 0.000 1.024 99 G CA 0.724 45.813 45.100 -0.019 0.000 0.784 99 G HN 1.838 nan 8.290 nan 0.000 0.507 100 S N -0.543 115.136 115.700 -0.035 0.000 2.563 100 S HA 0.250 4.720 4.470 0.000 0.000 0.294 100 S C 1.823 176.401 174.600 -0.037 0.000 1.279 100 S CA 0.294 58.467 58.200 -0.045 0.000 1.069 100 S CB -0.024 63.133 63.200 -0.071 0.000 0.828 100 S HN 1.162 nan 8.310 nan 0.000 0.497 101 I N 2.990 123.544 120.570 -0.026 0.000 3.812 101 I HA 0.401 4.571 4.170 0.000 0.000 0.320 101 I C 1.256 177.355 176.117 -0.029 0.000 1.276 101 I CA -0.056 61.234 61.300 -0.018 0.000 1.164 101 I CB -1.142 36.861 38.000 0.006 0.000 1.009 101 I HN 0.845 nan 8.210 nan 0.000 0.431 102 G N 2.051 110.820 108.800 -0.051 0.000 2.634 102 G HA2 -0.189 3.771 3.960 0.000 0.000 0.309 102 G HA3 -0.189 3.771 3.960 0.000 0.000 0.309 102 G C 0.828 175.700 174.900 -0.046 0.000 1.265 102 G CA 0.687 45.745 45.100 -0.071 0.000 0.998 102 G HN 1.414 nan 8.290 nan 0.000 0.551 103 G N -1.175 107.596 108.800 -0.048 0.000 2.629 103 G HA2 0.097 4.058 3.960 0.000 0.000 0.313 103 G HA3 0.097 4.058 3.960 0.000 0.000 0.313 103 G C 1.919 176.830 174.900 0.019 0.000 1.217 103 G CA 2.346 47.430 45.100 -0.027 0.000 0.994 103 G HN 2.460 nan 8.290 nan 0.000 0.549 104 G N -0.216 108.665 108.800 0.135 0.000 2.848 104 G HA2 0.270 4.230 3.960 0.000 0.000 0.208 104 G HA3 0.270 4.230 3.960 0.000 0.000 0.208 104 G C 1.716 176.637 174.900 0.034 0.000 1.152 104 G CA 2.064 47.316 45.100 0.253 0.000 0.789 104 G HN 1.769 nan 8.290 nan 0.000 0.531 105 T N -1.259 113.262 114.554 -0.055 0.000 3.088 105 T HA 0.123 4.473 4.350 0.000 0.000 0.259 105 T C 1.577 176.117 174.700 -0.265 0.000 1.122 105 T CA 0.387 62.350 62.100 -0.228 0.000 1.095 105 T CB -0.246 68.531 68.868 -0.153 0.000 0.930 105 T HN 0.421 nan 8.240 nan 0.000 0.508 106 L N 0.235 121.333 121.223 -0.207 0.000 4.179 106 L HA -0.239 4.101 4.340 0.000 0.000 0.418 106 L C 1.463 178.115 176.870 -0.364 0.000 1.168 106 L CA 0.403 55.084 54.840 -0.265 0.000 0.972 106 L CB -2.439 39.458 42.059 -0.270 0.000 2.005 106 L HN 0.676 nan 8.230 nan 0.000 0.935 107 G N -0.822 107.786 108.800 -0.321 0.000 2.155 107 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 107 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 107 G C 0.516 175.128 174.900 -0.480 0.000 0.983 107 G CA 0.766 45.660 45.100 -0.343 0.000 0.676 107 G HN 1.098 nan 8.290 nan 0.000 0.528 108 V N -2.568 116.987 119.914 -0.598 0.000 3.432 108 V HA 0.687 4.807 4.120 0.000 0.000 0.298 108 V C 0.740 176.514 176.094 -0.534 0.000 1.464 108 V CA 1.112 62.930 62.300 -0.804 0.000 1.046 108 V CB 0.236 31.156 31.823 -1.504 0.000 0.887 108 V HN 1.490 nan 8.190 nan 0.000 0.441 109 S N 0.670 116.176 115.700 -0.323 0.000 2.697 109 S HA 0.686 5.156 4.470 0.000 0.000 0.289 109 S C -0.787 173.760 174.600 -0.088 0.000 1.149 109 S CA -0.114 58.013 58.200 -0.122 0.000 0.850 109 S CB 2.187 65.343 63.200 -0.072 0.000 1.151 109 S HN 0.481 nan 8.310 nan 0.000 0.491 110 D N 0.237 120.622 120.400 -0.026 0.000 2.447 110 D HA 0.316 4.956 4.640 0.000 0.000 0.265 110 D C 1.128 177.444 176.300 0.027 0.000 1.250 110 D CA -0.333 53.665 54.000 -0.003 0.000 1.046 110 D CB -0.788 40.022 40.800 0.017 0.000 1.095 110 D HN 0.428 nan 8.370 nan 0.000 0.555 111 T N -0.872 113.718 114.554 0.060 0.000 2.803 111 T HA -0.110 4.240 4.350 0.000 0.000 0.269 111 T C 1.398 176.231 174.700 0.221 0.000 1.052 111 T CA 0.999 63.174 62.100 0.125 0.000 1.136 111 T CB -0.125 68.791 68.868 0.080 0.000 0.864 111 T HN 0.325 nan 8.240 nan 0.000 0.467 112 K N 0.454 120.948 120.400 0.158 0.000 2.439 112 K HA 0.137 4.457 4.320 0.000 0.000 0.197 112 K C 1.661 178.412 176.600 0.251 0.000 1.041 112 K CA 0.698 57.100 56.287 0.193 0.000 0.970 112 K CB -0.152 32.409 32.500 0.102 0.000 0.773 112 K HN 0.503 nan 8.250 nan 0.000 0.479 113 G N 0.795 109.657 108.800 0.103 0.000 2.141 113 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 113 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 113 G C 0.121 174.990 174.900 -0.050 0.000 0.984 113 G CA 0.160 45.150 45.100 -0.183 0.000 0.660 113 G HN 0.551 nan 8.290 nan 0.000 0.525 114 A N -0.624 122.209 122.820 0.021 0.000 2.320 114 A HA 1.076 5.396 4.320 0.000 0.000 0.334 114 A C 0.651 178.301 177.584 0.111 0.000 1.147 114 A CA 0.406 52.474 52.037 0.051 0.000 0.820 114 A CB 1.818 20.834 19.000 0.027 0.000 1.218 114 A HN 2.037 nan 8.150 nan 0.000 0.482 115 G N -0.764 108.140 108.800 0.172 0.000 2.495 115 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 115 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 115 G C -1.614 173.446 174.900 0.267 0.000 1.397 115 G CA -0.647 44.618 45.100 0.276 0.000 0.790 115 G HN 0.970 nan 8.290 nan 0.000 0.486 116 H N -0.100 119.101 119.070 0.218 0.000 2.690 116 H HA 0.615 5.171 4.556 0.000 0.000 0.280 116 H C -0.717 174.749 175.328 0.230 0.000 1.138 116 H CA -0.812 55.297 56.048 0.101 0.000 1.241 116 H CB 0.177 29.978 29.762 0.065 0.000 1.394 116 H HN 0.592 nan 8.280 nan 0.000 0.489 117 F N 1.752 121.769 119.950 0.112 0.000 2.878 117 F HA 0.459 4.986 4.527 0.000 0.000 0.322 117 F C -2.578 173.217 175.800 -0.007 0.000 1.154 117 F CA -1.091 56.907 58.000 -0.002 0.000 0.896 117 F CB 0.482 39.500 39.000 0.031 0.000 1.313 117 F HN 0.013 nan 8.300 nan 0.000 0.451 118 V N 1.111 121.038 119.914 0.021 0.000 2.638 118 V HA 0.963 5.083 4.120 0.000 0.000 0.306 118 V C -0.087 176.092 176.094 0.143 0.000 1.052 118 V CA 0.059 62.330 62.300 -0.048 0.000 0.885 118 V CB 1.301 33.080 31.823 -0.073 0.000 0.999 118 V HN 1.418 nan 8.190 nan 0.000 0.424 119 G N 2.399 111.311 108.800 0.185 0.000 2.649 119 G HA2 0.629 4.589 3.960 0.000 0.000 0.290 119 G HA3 0.629 4.589 3.960 0.000 0.000 0.290 119 G C -2.025 172.977 174.900 0.170 0.000 1.426 119 G CA -0.519 44.690 45.100 0.182 0.000 0.794 119 G HN 0.522 nan 8.290 nan 0.000 0.483 120 V N 1.333 121.370 119.914 0.205 0.000 2.376 120 V HA 0.408 4.528 4.120 0.000 0.000 0.287 120 V C -0.050 175.971 176.094 -0.122 0.000 1.015 120 V CA -0.685 61.665 62.300 0.084 0.000 0.834 120 V CB 0.876 32.855 31.823 0.259 0.000 1.001 120 V HN 0.917 nan 8.190 nan 0.000 0.428 121 E N 4.093 124.130 120.200 -0.272 0.000 2.248 121 E HA 0.637 4.987 4.350 0.000 0.000 0.272 121 E C -1.481 174.692 176.600 -0.712 0.000 1.008 121 E CA -0.682 55.536 56.400 -0.303 0.000 0.856 121 E CB 1.558 31.181 29.700 -0.129 0.000 1.120 121 E HN 0.427 nan 8.360 nan 0.000 0.397 122 F N 1.381 121.258 119.950 -0.122 0.000 2.564 122 F HA 0.213 4.741 4.527 0.000 0.000 0.361 122 F C -0.300 175.496 175.800 -0.005 0.000 1.161 122 F CA -0.950 56.948 58.000 -0.168 0.000 1.198 122 F CB 1.062 39.877 39.000 -0.309 0.000 1.424 122 F HN 0.426 nan 8.300 nan 0.000 0.517 123 D N 1.587 121.961 120.400 -0.043 0.000 2.295 123 D HA 0.115 4.755 4.640 0.000 0.000 0.248 123 D C 0.986 177.347 176.300 0.102 0.000 1.154 123 D CA 0.200 54.157 54.000 -0.071 0.000 0.857 123 D CB 1.455 41.989 40.800 -0.445 0.000 1.117 123 D HN 0.519 nan 8.370 nan 0.000 0.468 124 T N 1.083 115.769 114.554 0.220 0.000 3.134 124 T HA 0.166 4.516 4.350 0.000 0.000 0.260 124 T C -0.024 174.844 174.700 0.280 0.000 1.027 124 T CA -0.427 61.819 62.100 0.243 0.000 0.913 124 T CB -0.311 68.697 68.868 0.235 0.000 1.046 124 T HN 0.342 nan 8.240 nan 0.000 0.553 125 Y N 0.582 120.979 120.300 0.163 0.000 2.479 125 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 125 Y C -0.956 175.059 175.900 0.192 0.000 1.055 125 Y CA -1.222 56.970 58.100 0.153 0.000 1.023 125 Y CB 2.162 40.698 38.460 0.127 0.000 1.287 125 Y HN 0.006 nan 8.280 nan 0.000 0.447 126 S N 4.577 119.964 115.700 -0.520 0.000 2.409 126 S HA 0.331 4.801 4.470 0.000 0.000 0.308 126 S C -1.103 173.405 174.600 -0.152 0.000 1.080 126 S CA -0.487 57.580 58.200 -0.222 0.000 1.081 126 S CB -0.878 62.191 63.200 -0.218 0.000 1.009 126 S HN 0.654 nan 8.310 nan 0.000 0.502 127 N N 2.689 121.497 118.700 0.181 0.000 2.437 127 N HA 0.139 4.879 4.740 0.000 0.000 0.243 127 N C 1.197 176.733 175.510 0.044 0.000 1.041 127 N CA -0.245 52.926 53.050 0.203 0.000 0.940 127 N CB 1.403 40.064 38.487 0.291 0.000 1.133 127 N HN 0.609 nan 8.380 nan 0.000 0.506 128 S N 1.886 117.579 115.700 -0.010 0.000 2.399 128 S HA -0.234 4.236 4.470 0.000 0.000 0.231 128 S C 1.565 176.114 174.600 -0.086 0.000 1.022 128 S CA 0.867 59.045 58.200 -0.037 0.000 0.983 128 S CB -0.221 62.960 63.200 -0.033 0.000 0.803 128 S HN 0.699 nan 8.310 nan 0.000 0.480 129 E N 0.645 120.717 120.200 -0.214 0.000 2.333 129 E HA -0.190 4.160 4.350 0.000 0.000 0.198 129 E C 0.344 176.755 176.600 -0.314 0.000 1.007 129 E CA 1.007 57.205 56.400 -0.337 0.000 0.845 129 E CB -0.520 28.854 29.700 -0.544 0.000 0.766 129 E HN 0.782 nan 8.360 nan 0.000 0.507 130 Y N 0.812 121.146 120.300 0.056 0.000 2.660 130 Y HA 0.308 4.858 4.550 0.000 0.000 0.254 130 Y C 0.059 175.984 175.900 0.041 0.000 1.176 130 Y CA -1.254 56.878 58.100 0.054 0.000 1.195 130 Y CB -0.194 38.312 38.460 0.077 0.000 1.190 130 Y HN -0.103 nan 8.280 nan 0.000 0.535 131 N N 1.259 120.025 118.700 0.110 0.000 2.727 131 N HA -0.203 4.537 4.740 0.000 0.000 0.249 131 N C -0.947 174.586 175.510 0.037 0.000 1.048 131 N CA 1.079 54.163 53.050 0.056 0.000 0.714 131 N CB -0.745 37.772 38.487 0.050 0.000 0.959 131 N HN 0.412 nan 8.380 nan 0.000 0.544 132 D N 0.576 121.008 120.400 0.053 0.000 2.382 132 D HA 0.221 4.861 4.640 0.000 0.000 0.240 132 D C -1.656 174.559 176.300 -0.143 0.000 1.146 132 D CA -0.589 53.394 54.000 -0.029 0.000 0.897 132 D CB 0.491 41.348 40.800 0.095 0.000 1.197 132 D HN 0.128 nan 8.370 nan 0.000 0.432 133 P HA 0.102 nan 4.420 nan 0.000 0.273 133 P C -1.754 175.465 177.300 -0.136 0.000 1.250 133 P CA -0.875 62.086 63.100 -0.232 0.000 0.793 133 P CB 0.128 31.634 31.700 -0.323 0.000 1.011 134 P HA -0.094 nan 4.420 nan 0.000 0.220 134 P C 0.402 177.694 177.300 -0.013 0.000 1.148 134 P CA 1.569 64.643 63.100 -0.043 0.000 0.803 134 P CB -0.123 31.560 31.700 -0.028 0.000 0.782 135 T N -3.548 111.027 114.554 0.034 0.000 2.919 135 T HA 0.360 4.710 4.350 0.000 0.000 0.282 135 T C -0.155 174.694 174.700 0.249 0.000 1.020 135 T CA -0.840 61.317 62.100 0.095 0.000 0.994 135 T CB 0.589 69.507 68.868 0.084 0.000 1.180 135 T HN -0.276 nan 8.240 nan 0.000 0.566 136 D N 1.859 122.397 120.400 0.230 0.000 2.419 136 D HA 0.288 4.928 4.640 0.000 0.000 0.236 136 D C 0.292 176.890 176.300 0.497 0.000 1.165 136 D CA 0.871 55.062 54.000 0.319 0.000 0.882 136 D CB 0.114 41.002 40.800 0.147 0.000 1.201 136 D HN 0.830 nan 8.370 nan 0.000 0.443 137 H N -2.459 116.857 119.070 0.411 0.000 3.003 137 H HA 0.456 5.012 4.556 0.000 0.000 0.327 137 H C -1.617 173.852 175.328 0.236 0.000 1.353 137 H CA -0.941 55.317 56.048 0.350 0.000 1.142 137 H CB -0.153 29.720 29.762 0.185 0.000 1.864 137 H HN 0.085 nan 8.280 nan 0.000 0.529 138 V N 0.722 120.682 119.914 0.076 0.000 2.483 138 V HA 0.695 4.816 4.120 0.000 0.000 0.295 138 V C 0.647 176.698 176.094 -0.072 0.000 1.035 138 V CA 0.150 62.293 62.300 -0.262 0.000 0.896 138 V CB 1.389 32.988 31.823 -0.374 0.000 0.986 138 V HN 1.032 nan 8.190 nan 0.000 0.447 139 G N 3.841 112.558 108.800 -0.138 0.000 2.619 139 G HA2 0.694 4.654 3.960 0.000 0.000 0.296 139 G HA3 0.694 4.654 3.960 0.000 0.000 0.296 139 G C -1.401 173.484 174.900 -0.025 0.000 1.334 139 G CA -0.609 44.497 45.100 0.009 0.000 0.934 139 G HN 0.402 nan 8.290 nan 0.000 0.476 140 I N 1.939 122.525 120.570 0.026 0.000 2.330 140 I HA 0.319 4.489 4.170 0.000 0.000 0.289 140 I C -0.958 175.183 176.117 0.040 0.000 1.001 140 I CA -0.892 60.433 61.300 0.043 0.000 1.193 140 I CB 1.187 39.219 38.000 0.053 0.000 1.345 140 I HN 0.281 nan 8.210 nan 0.000 0.461 141 D N 5.953 126.384 120.400 0.050 0.000 2.192 141 D HA 0.472 5.112 4.640 0.000 0.000 0.246 141 D C -0.356 175.869 176.300 -0.125 0.000 1.042 141 D CA -0.231 53.777 54.000 0.013 0.000 0.847 141 D CB 2.863 43.763 40.800 0.168 0.000 1.186 141 D HN 0.076 nan 8.370 nan 0.000 0.461 142 V N 3.664 123.445 119.914 -0.223 0.000 2.385 142 V HA 0.202 4.322 4.120 0.000 0.000 0.277 142 V C 0.006 175.844 176.094 -0.427 0.000 1.012 142 V CA -0.872 61.250 62.300 -0.297 0.000 0.832 142 V CB 0.631 32.369 31.823 -0.141 0.000 1.028 142 V HN 0.556 nan 8.190 nan 0.000 0.436 143 N N 1.631 119.836 118.700 -0.823 0.000 2.708 143 N HA -0.184 4.556 4.740 0.000 0.000 0.251 143 N C 0.017 175.267 175.510 -0.432 0.000 1.123 143 N CA 1.613 54.242 53.050 -0.702 0.000 0.739 143 N CB -0.696 37.618 38.487 -0.289 0.000 1.113 143 N HN 0.828 nan 8.380 nan 0.000 0.561 144 S N -1.428 114.024 115.700 -0.413 0.000 2.556 144 S HA 0.396 4.866 4.470 0.000 0.000 0.280 144 S C 0.564 175.204 174.600 0.066 0.000 1.141 144 S CA -0.207 57.959 58.200 -0.056 0.000 0.883 144 S CB 1.201 64.365 63.200 -0.060 0.000 1.103 144 S HN 0.267 nan 8.310 nan 0.000 0.453 145 V N 0.189 120.120 119.914 0.029 0.000 3.573 145 V HA 0.340 4.460 4.120 0.000 0.000 0.270 145 V C 0.656 176.755 176.094 0.008 0.000 1.221 145 V CA 0.828 63.110 62.300 -0.029 0.000 1.163 145 V CB -0.451 31.196 31.823 -0.293 0.000 0.847 145 V HN 0.776 nan 8.190 nan 0.000 0.468 146 D N 2.179 122.599 120.400 0.033 0.000 2.494 146 D HA 0.178 4.818 4.640 0.000 0.000 0.217 146 D C 0.184 176.517 176.300 0.055 0.000 1.153 146 D CA 0.222 54.275 54.000 0.088 0.000 0.954 146 D CB 0.510 41.367 40.800 0.095 0.000 1.034 146 D HN 0.426 nan 8.370 nan 0.000 0.518 147 S N 1.483 117.226 115.700 0.072 0.000 2.571 147 S HA -0.059 4.411 4.470 0.000 0.000 0.298 147 S C 1.886 176.505 174.600 0.033 0.000 1.280 147 S CA -0.604 57.630 58.200 0.057 0.000 1.052 147 S CB 1.497 64.752 63.200 0.091 0.000 0.799 147 S HN 0.346 nan 8.310 nan 0.000 0.501 148 V N 2.666 122.591 119.914 0.019 0.000 2.626 148 V HA 0.015 4.135 4.120 0.000 0.000 0.252 148 V C 0.966 177.072 176.094 0.020 0.000 1.067 148 V CA 1.559 63.865 62.300 0.011 0.000 1.081 148 V CB -0.586 31.239 31.823 0.004 0.000 0.686 148 V HN 0.809 nan 8.190 nan 0.000 0.468 149 K N -0.484 119.935 120.400 0.031 0.000 2.598 149 K HA 0.446 4.766 4.320 0.000 0.000 0.271 149 K C -1.103 175.528 176.600 0.053 0.000 0.947 149 K CA -0.149 56.159 56.287 0.035 0.000 0.854 149 K CB 2.224 34.743 32.500 0.032 0.000 1.401 149 K HN 0.183 nan 8.250 nan 0.000 0.415 150 T N -1.387 113.201 114.554 0.057 0.000 2.864 150 T HA 0.664 5.014 4.350 0.000 0.000 0.299 150 T C -1.481 173.274 174.700 0.091 0.000 1.166 150 T CA -0.783 61.375 62.100 0.097 0.000 1.007 150 T CB 1.717 70.649 68.868 0.107 0.000 1.219 150 T HN 0.349 nan 8.240 nan 0.000 0.506 151 V N 1.596 121.590 119.914 0.134 0.000 2.760 151 V HA 0.657 4.777 4.120 0.000 0.000 0.309 151 V C -2.891 173.333 176.094 0.217 0.000 1.077 151 V CA -2.430 59.951 62.300 0.135 0.000 0.910 151 V CB 2.199 34.086 31.823 0.108 0.000 1.008 151 V HN 0.874 nan 8.190 nan 0.000 0.424 152 P HA 0.223 nan 4.420 nan 0.000 0.266 152 P C -1.520 175.997 177.300 0.362 0.000 1.195 152 P CA 0.528 63.775 63.100 0.245 0.000 0.768 152 P CB 0.315 32.108 31.700 0.156 0.000 0.838 153 W N 3.045 124.433 121.300 0.146 0.000 2.961 153 W HA 0.526 5.186 4.660 -0.000 0.000 0.368 153 W C -1.905 174.695 176.519 0.136 0.000 1.213 153 W CA -0.397 57.035 57.345 0.145 0.000 1.173 153 W CB 1.219 30.787 29.460 0.179 0.000 1.487 153 W HN 0.193 nan 8.180 nan 0.000 0.585 154 N N 1.479 119.703 118.700 -0.792 0.000 2.500 154 N HA 0.320 5.060 4.740 0.000 0.000 0.291 154 N C -2.006 172.777 175.510 -1.211 0.000 1.092 154 N CA -0.300 52.331 53.050 -0.700 0.000 0.890 154 N CB 2.166 40.447 38.487 -0.343 0.000 1.466 154 N HN 0.327 nan 8.380 nan 0.000 0.507 155 S N 2.941 118.118 115.700 -0.873 0.000 2.416 155 S HA 0.352 4.822 4.470 0.000 0.000 0.287 155 S C -0.545 173.889 174.600 -0.275 0.000 1.139 155 S CA -0.496 57.309 58.200 -0.658 0.000 1.058 155 S CB -0.170 62.892 63.200 -0.229 0.000 0.967 155 S HN 0.356 nan 8.310 nan 0.000 0.495 156 V N 5.628 125.419 119.914 -0.205 0.000 2.385 156 V HA 0.270 4.390 4.120 0.000 0.000 0.269 156 V C 0.776 176.854 176.094 -0.026 0.000 1.043 156 V CA -0.586 61.656 62.300 -0.096 0.000 0.906 156 V CB 1.183 32.956 31.823 -0.082 0.000 0.995 156 V HN 0.906 nan 8.190 nan 0.000 0.467 157 S N 4.500 120.190 115.700 -0.017 0.000 2.544 157 S HA 0.351 4.821 4.470 0.000 0.000 0.290 157 S C 1.403 176.008 174.600 0.008 0.000 1.276 157 S CA 0.770 58.973 58.200 0.004 0.000 1.075 157 S CB -0.151 63.050 63.200 0.002 0.000 0.849 157 S HN 1.831 nan 8.310 nan 0.000 0.494 158 G N 2.941 111.753 108.800 0.020 0.000 2.179 158 G HA2 -0.153 3.807 3.960 0.000 0.000 0.260 158 G HA3 -0.153 3.807 3.960 0.000 0.000 0.260 158 G C 0.201 175.110 174.900 0.014 0.000 0.977 158 G CA 0.156 45.266 45.100 0.017 0.000 0.641 158 G HN 1.452 nan 8.290 nan 0.000 0.533 159 A N -0.003 122.825 122.820 0.013 0.000 2.309 159 A HA 0.743 5.063 4.320 0.000 0.000 0.298 159 A C 0.430 178.002 177.584 -0.020 0.000 1.165 159 A CA -0.078 51.957 52.037 -0.004 0.000 0.821 159 A CB 1.379 20.372 19.000 -0.011 0.000 1.102 159 A HN 1.069 nan 8.150 nan 0.000 0.500 160 V N 3.481 123.369 119.914 -0.044 0.000 2.488 160 V HA 0.279 4.399 4.120 0.000 0.000 0.277 160 V C 0.069 176.058 176.094 -0.174 0.000 1.046 160 V CA -0.044 62.200 62.300 -0.092 0.000 0.986 160 V CB 1.028 32.817 31.823 -0.055 0.000 0.989 160 V HN 0.597 nan 8.190 nan 0.000 0.475 161 V N 5.645 125.325 119.914 -0.391 0.000 2.555 161 V HA 0.491 4.611 4.120 0.000 0.000 0.302 161 V C -0.104 175.680 176.094 -0.517 0.000 1.038 161 V CA -1.048 60.947 62.300 -0.509 0.000 0.887 161 V CB 1.899 33.181 31.823 -0.902 0.000 0.991 161 V HN 0.819 nan 8.190 nan 0.000 0.434 162 K N 2.671 122.887 120.400 -0.307 0.000 2.164 162 K HA 0.830 5.150 4.320 0.000 0.000 0.258 162 K C -1.304 175.120 176.600 -0.294 0.000 0.951 162 K CA -0.548 55.583 56.287 -0.259 0.000 0.844 162 K CB 2.244 34.657 32.500 -0.145 0.000 1.099 162 K HN 0.468 nan 8.250 nan 0.000 0.435 163 V N 1.558 121.201 119.914 -0.450 0.000 2.789 163 V HA 0.463 4.583 4.120 0.000 0.000 0.311 163 V C -0.765 175.039 176.094 -0.484 0.000 1.073 163 V CA -0.825 61.169 62.300 -0.510 0.000 0.921 163 V CB 2.313 33.602 31.823 -0.890 0.000 1.009 163 V HN 0.796 nan 8.190 nan 0.000 0.426 164 T N 3.147 117.560 114.554 -0.235 0.000 2.848 164 T HA 0.684 5.034 4.350 0.000 0.000 0.285 164 T C -0.818 173.868 174.700 -0.024 0.000 0.995 164 T CA -0.446 61.580 62.100 -0.124 0.000 0.970 164 T CB 1.768 70.596 68.868 -0.067 0.000 0.976 164 T HN 0.399 nan 8.240 nan 0.000 0.441 165 V N 4.470 124.418 119.914 0.057 0.000 2.588 165 V HA 0.598 4.718 4.120 0.000 0.000 0.304 165 V C -0.591 175.591 176.094 0.146 0.000 1.042 165 V CA -0.812 61.593 62.300 0.176 0.000 0.877 165 V CB 1.838 33.888 31.823 0.379 0.000 0.996 165 V HN 0.806 nan 8.190 nan 0.000 0.425 166 I N 4.401 125.002 120.570 0.052 0.000 2.466 166 I HA 0.421 4.591 4.170 0.000 0.000 0.289 166 I C -1.526 174.480 176.117 -0.186 0.000 1.026 166 I CA -0.760 60.496 61.300 -0.075 0.000 1.078 166 I CB 2.025 39.981 38.000 -0.073 0.000 1.249 166 I HN 0.634 nan 8.210 nan 0.000 0.429 167 Y N 5.461 125.389 120.300 -0.620 0.000 2.334 167 Y HA 0.366 4.916 4.550 0.000 0.000 0.336 167 Y C -0.636 175.055 175.900 -0.348 0.000 0.960 167 Y CA -0.937 56.789 58.100 -0.622 0.000 1.164 167 Y CB 1.241 38.954 38.460 -1.245 0.000 1.155 167 Y HN 0.528 nan 8.280 nan 0.000 0.478 168 D N 3.157 123.104 120.400 -0.754 0.000 2.359 168 D HA 0.155 4.795 4.640 0.000 0.000 0.230 168 D C 0.913 176.791 176.300 -0.703 0.000 1.118 168 D CA 0.178 53.866 54.000 -0.520 0.000 0.844 168 D CB 1.302 41.909 40.800 -0.323 0.000 1.059 168 D HN 0.564 nan 8.370 nan 0.000 0.493 169 S N 2.278 117.737 115.700 -0.401 0.000 2.382 169 S HA -0.210 4.260 4.470 0.000 0.000 0.228 169 S C 1.989 176.509 174.600 -0.134 0.000 1.027 169 S CA 1.270 59.353 58.200 -0.194 0.000 0.991 169 S CB -0.379 62.860 63.200 0.066 0.000 0.823 169 S HN 0.371 nan 8.310 nan 0.000 0.469 170 S N 1.754 117.383 115.700 -0.119 0.000 2.368 170 S HA -0.115 4.355 4.470 0.000 0.000 0.225 170 S C 2.014 176.558 174.600 -0.093 0.000 1.030 170 S CA 1.997 60.150 58.200 -0.078 0.000 0.999 170 S CB -1.038 62.124 63.200 -0.064 0.000 0.844 170 S HN 0.915 nan 8.310 nan 0.000 0.459 171 T N -1.774 112.696 114.554 -0.141 0.000 3.086 171 T HA 0.324 4.674 4.350 0.000 0.000 0.250 171 T C 0.480 175.095 174.700 -0.141 0.000 1.074 171 T CA 0.051 62.078 62.100 -0.122 0.000 0.988 171 T CB -0.423 68.374 68.868 -0.118 0.000 0.988 171 T HN 0.489 nan 8.240 nan 0.000 0.530 172 K N 1.259 121.526 120.400 -0.220 0.000 3.016 172 K HA -0.133 4.187 4.320 0.000 0.000 0.262 172 K C -0.677 175.829 176.600 -0.157 0.000 1.043 172 K CA 0.748 56.932 56.287 -0.173 0.000 0.761 172 K CB -2.311 30.206 32.500 0.028 0.000 1.230 172 K HN 0.487 nan 8.250 nan 0.000 0.485 173 T N 1.074 115.432 114.554 -0.327 0.000 2.799 173 T HA 0.441 4.791 4.350 0.000 0.000 0.286 173 T C -0.375 174.240 174.700 -0.142 0.000 0.973 173 T CA -0.728 61.275 62.100 -0.161 0.000 1.035 173 T CB 1.398 70.186 68.868 -0.133 0.000 0.932 173 T HN 0.152 nan 8.240 nan 0.000 0.469 174 L N 3.614 124.894 121.223 0.094 0.000 2.276 174 L HA 0.552 4.892 4.340 0.000 0.000 0.286 174 L C -0.401 176.531 176.870 0.103 0.000 1.024 174 L CA 0.019 54.978 54.840 0.198 0.000 0.826 174 L CB 0.975 43.217 42.059 0.305 0.000 1.211 174 L HN 0.556 nan 8.230 nan 0.000 0.422 175 S N 3.680 119.419 115.700 0.064 0.000 2.472 175 S HA 0.808 5.278 4.470 0.000 0.000 0.303 175 S C -0.735 173.914 174.600 0.082 0.000 1.099 175 S CA -0.595 57.636 58.200 0.050 0.000 1.077 175 S CB 1.822 65.026 63.200 0.007 0.000 1.031 175 S HN 0.376 nan 8.310 nan 0.000 0.487 176 V N 1.843 121.804 119.914 0.079 0.000 2.656 176 V HA 0.859 4.979 4.120 0.000 0.000 0.307 176 V C -0.372 175.756 176.094 0.056 0.000 1.051 176 V CA -0.763 61.592 62.300 0.091 0.000 0.893 176 V CB 1.697 33.588 31.823 0.113 0.000 0.999 176 V HN 0.978 nan 8.190 nan 0.000 0.426 177 A N 4.130 126.975 122.820 0.042 0.000 2.375 177 A HA 0.811 5.131 4.320 0.000 0.000 0.291 177 A C -0.995 176.598 177.584 0.015 0.000 1.160 177 A CA -0.474 51.579 52.037 0.026 0.000 0.747 177 A CB 1.397 20.402 19.000 0.009 0.000 1.170 177 A HN 0.665 nan 8.150 nan 0.000 0.458 178 V N 2.335 122.274 119.914 0.042 0.000 2.394 178 V HA 0.437 4.557 4.120 0.000 0.000 0.282 178 V C 0.278 176.416 176.094 0.074 0.000 1.031 178 V CA -0.265 62.063 62.300 0.046 0.000 0.881 178 V CB 1.599 33.450 31.823 0.046 0.000 0.982 178 V HN 0.830 nan 8.190 nan 0.000 0.451 179 T N 5.415 119.984 114.554 0.026 0.000 2.811 179 T HA 0.288 4.638 4.350 0.000 0.000 0.309 179 T C 0.366 175.104 174.700 0.064 0.000 1.005 179 T CA -0.378 61.743 62.100 0.035 0.000 0.955 179 T CB -0.168 68.691 68.868 -0.016 0.000 0.970 179 T HN 0.607 nan 8.240 nan 0.000 0.496 180 N N 2.185 120.964 118.700 0.132 0.000 2.294 180 N HA 0.046 4.786 4.740 0.000 0.000 0.248 180 N C 1.193 176.734 175.510 0.052 0.000 1.300 180 N CA -0.344 52.789 53.050 0.138 0.000 0.925 180 N CB 0.645 39.231 38.487 0.165 0.000 1.188 180 N HN 0.534 nan 8.380 nan 0.000 0.512 181 D N -0.155 120.263 120.400 0.029 0.000 2.103 181 D HA -0.092 4.548 4.640 0.000 0.000 0.199 181 D C 1.315 177.618 176.300 0.006 0.000 0.978 181 D CA 1.099 55.102 54.000 0.004 0.000 0.829 181 D CB -0.144 40.649 40.800 -0.011 0.000 0.981 181 D HN 0.697 nan 8.370 nan 0.000 0.464 182 N N -1.448 117.257 118.700 0.009 0.000 2.609 182 N HA -0.029 4.711 4.740 0.000 0.000 0.190 182 N C 1.346 176.866 175.510 0.017 0.000 1.157 182 N CA 0.789 53.845 53.050 0.010 0.000 0.918 182 N CB 0.286 38.778 38.487 0.008 0.000 0.978 182 N HN 0.273 nan 8.380 nan 0.000 0.448 183 G N 0.214 109.028 108.800 0.023 0.000 2.279 183 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 183 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 183 G C -0.428 174.494 174.900 0.036 0.000 1.015 183 G CA 0.124 45.238 45.100 0.024 0.000 0.621 183 G HN 0.439 nan 8.290 nan 0.000 0.506 184 D N 1.451 121.881 120.400 0.049 0.000 2.382 184 D HA 0.491 5.131 4.640 0.000 0.000 0.240 184 D C 1.229 177.581 176.300 0.087 0.000 1.146 184 D CA 0.621 54.660 54.000 0.064 0.000 0.897 184 D CB 0.914 41.758 40.800 0.074 0.000 1.197 184 D HN 0.835 nan 8.370 nan 0.000 0.432 185 I N -2.482 118.138 120.570 0.083 0.000 2.607 185 I HA 0.547 4.717 4.170 0.000 0.000 0.305 185 I C -0.380 175.808 176.117 0.118 0.000 0.995 185 I CA -0.622 60.733 61.300 0.092 0.000 1.148 185 I CB 2.037 40.071 38.000 0.057 0.000 1.323 185 I HN -0.046 nan 8.210 nan 0.000 0.461 186 T N 2.817 117.453 114.554 0.137 0.000 2.841 186 T HA 0.576 4.926 4.350 0.000 0.000 0.285 186 T C -0.175 174.578 174.700 0.088 0.000 0.991 186 T CA -0.569 61.618 62.100 0.146 0.000 0.966 186 T CB 1.663 70.678 68.868 0.245 0.000 0.962 186 T HN 0.915 nan 8.240 nan 0.000 0.438 187 T N 0.686 115.284 114.554 0.073 0.000 2.916 187 T HA 0.869 5.219 4.350 0.000 0.000 0.292 187 T C -0.711 174.017 174.700 0.048 0.000 1.055 187 T CA -0.918 61.212 62.100 0.051 0.000 1.009 187 T CB 1.701 70.594 68.868 0.042 0.000 1.118 187 T HN 0.664 nan 8.240 nan 0.000 0.497 188 I N 0.502 121.096 120.570 0.040 0.000 2.743 188 I HA 0.657 4.827 4.170 0.000 0.000 0.292 188 I C -1.750 174.392 176.117 0.042 0.000 1.343 188 I CA -0.803 60.520 61.300 0.039 0.000 1.038 188 I CB 1.639 39.657 38.000 0.031 0.000 1.311 188 I HN 1.192 nan 8.210 nan 0.000 0.426 189 A N 5.379 128.222 122.820 0.039 0.000 2.475 189 A HA 0.884 5.204 4.320 0.000 0.000 0.301 189 A C -1.436 176.171 177.584 0.039 0.000 1.059 189 A CA -0.440 51.621 52.037 0.040 0.000 0.710 189 A CB 2.087 21.100 19.000 0.022 0.000 1.288 189 A HN 0.619 nan 8.150 nan 0.000 0.408 190 Q N 0.601 120.431 119.800 0.050 0.000 2.386 190 Q HA 0.501 4.841 4.340 0.000 0.000 0.274 190 Q C -2.026 174.010 176.000 0.060 0.000 1.011 190 Q CA -0.415 55.417 55.803 0.048 0.000 0.867 190 Q CB 2.024 30.794 28.738 0.053 0.000 1.409 190 Q HN 0.757 nan 8.270 nan 0.000 0.395 191 V N 3.777 123.716 119.914 0.042 0.000 2.470 191 V HA 0.484 4.604 4.120 0.000 0.000 0.276 191 V C -0.546 175.592 176.094 0.074 0.000 1.040 191 V CA -0.077 62.251 62.300 0.047 0.000 1.008 191 V CB 0.952 32.786 31.823 0.018 0.000 0.990 191 V HN 0.605 nan 8.190 nan 0.000 0.477 192 V N 4.286 124.283 119.914 0.139 0.000 2.569 192 V HA 0.312 4.432 4.120 0.000 0.000 0.301 192 V C -0.300 175.900 176.094 0.175 0.000 1.044 192 V CA -0.793 61.584 62.300 0.127 0.000 0.874 192 V CB 2.028 33.923 31.823 0.120 0.000 1.002 192 V HN 0.793 nan 8.190 nan 0.000 0.424 193 D N 4.380 124.833 120.400 0.089 0.000 2.470 193 D HA 0.225 4.865 4.640 0.000 0.000 0.226 193 D C 1.223 177.544 176.300 0.036 0.000 1.196 193 D CA 0.086 54.131 54.000 0.074 0.000 0.979 193 D CB 0.818 41.621 40.800 0.005 0.000 1.059 193 D HN 0.496 nan 8.370 nan 0.000 0.515 194 L N 2.703 123.965 121.223 0.065 0.000 2.043 194 L HA -0.198 4.142 4.340 0.000 0.000 0.212 194 L C 2.442 179.307 176.870 -0.008 0.000 1.075 194 L CA 1.100 55.938 54.840 -0.002 0.000 0.752 194 L CB -0.287 41.721 42.059 -0.085 0.000 0.891 194 L HN 0.340 nan 8.230 nan 0.000 0.432 195 K N 0.300 120.625 120.400 -0.125 0.000 2.147 195 K HA -0.169 4.151 4.320 0.000 0.000 0.205 195 K C 1.971 178.274 176.600 -0.496 0.000 1.049 195 K CA 1.331 57.263 56.287 -0.593 0.000 0.936 195 K CB 0.003 32.096 32.500 -0.678 0.000 0.722 195 K HN 0.300 nan 8.250 nan 0.000 0.446 196 A N 0.392 123.070 122.820 -0.236 0.000 2.072 196 A HA 0.009 4.329 4.320 0.000 0.000 0.216 196 A C 1.509 179.058 177.584 -0.058 0.000 1.156 196 A CA 0.695 52.638 52.037 -0.157 0.000 0.701 196 A CB 0.089 19.023 19.000 -0.110 0.000 0.816 196 A HN 0.105 nan 8.150 nan 0.000 0.458 197 K N -0.973 119.419 120.400 -0.014 0.000 2.348 197 K HA 0.399 4.719 4.320 0.000 0.000 0.194 197 K C 0.049 176.751 176.600 0.169 0.000 1.052 197 K CA 0.328 56.642 56.287 0.045 0.000 1.004 197 K CB 0.195 32.698 32.500 0.004 0.000 0.873 197 K HN 0.403 nan 8.250 nan 0.000 0.523 198 L N 2.328 123.656 121.223 0.176 0.000 2.354 198 L HA 0.402 4.742 4.340 0.000 0.000 0.264 198 L C -2.399 174.730 176.870 0.431 0.000 1.008 198 L CA -2.284 52.685 54.840 0.215 0.000 0.819 198 L CB 2.503 44.608 42.059 0.077 0.000 1.339 198 L HN -0.137 nan 8.230 nan 0.000 0.420 199 P HA 0.096 nan 4.420 nan 0.000 0.274 199 P C 0.054 177.322 177.300 -0.054 0.000 1.256 199 P CA -0.271 62.995 63.100 0.275 0.000 0.795 199 P CB 0.955 32.703 31.700 0.079 0.000 1.038 200 E N -0.209 119.549 120.200 -0.736 0.000 2.086 200 E HA -0.181 4.169 4.350 0.000 0.000 0.200 200 E C 0.434 176.666 176.600 -0.612 0.000 1.012 200 E CA 1.371 56.943 56.400 -1.380 0.000 0.812 200 E CB 0.050 29.101 29.700 -1.083 0.000 0.743 200 E HN 0.333 nan 8.360 nan 0.000 0.453 201 R N 0.256 120.557 120.500 -0.333 0.000 2.514 201 R HA 0.386 4.726 4.340 0.000 0.000 0.301 201 R C -0.121 176.097 176.300 -0.137 0.000 0.962 201 R CA -0.370 55.624 56.100 -0.178 0.000 0.882 201 R CB 1.892 32.110 30.300 -0.137 0.000 1.143 201 R HN -0.020 nan 8.270 nan 0.000 0.452 202 V N -1.695 118.158 119.914 -0.101 0.000 3.182 202 V HA 0.633 4.753 4.120 0.000 0.000 0.308 202 V C -0.819 175.194 176.094 -0.135 0.000 1.240 202 V CA -1.206 60.994 62.300 -0.166 0.000 1.063 202 V CB 2.728 34.388 31.823 -0.271 0.000 1.076 202 V HN 0.577 nan 8.190 nan 0.000 0.446 203 K N 0.892 121.147 120.400 -0.242 0.000 2.316 203 K HA 0.693 5.013 4.320 0.000 0.000 0.251 203 K C -1.851 174.504 176.600 -0.408 0.000 0.934 203 K CA -0.342 55.837 56.287 -0.180 0.000 0.802 203 K CB 2.238 34.627 32.500 -0.186 0.000 1.171 203 K HN 0.583 nan 8.250 nan 0.000 0.426 204 F N 0.238 120.000 119.950 -0.313 0.000 2.425 204 F HA 0.645 5.172 4.527 0.000 0.000 0.331 204 F C 0.963 176.486 175.800 -0.462 0.000 1.085 204 F CA 0.035 57.774 58.000 -0.435 0.000 1.028 204 F CB 2.109 41.023 39.000 -0.142 0.000 1.177 204 F HN 0.693 nan 8.300 nan 0.000 0.487 205 G N 0.863 109.182 108.800 -0.802 0.000 2.427 205 G HA2 0.550 4.510 3.960 0.000 0.000 0.306 205 G HA3 0.550 4.510 3.960 0.000 0.000 0.306 205 G C -2.237 172.064 174.900 -0.998 0.000 1.280 205 G CA -0.761 43.845 45.100 -0.824 0.000 0.837 205 G HN 0.287 nan 8.290 nan 0.000 0.482 206 F N -0.081 119.792 119.950 -0.128 0.000 2.576 206 F HA 0.836 5.363 4.527 0.000 0.000 0.313 206 F C 0.418 176.262 175.800 0.074 0.000 1.078 206 F CA -0.755 57.234 58.000 -0.018 0.000 0.921 206 F CB 2.726 41.566 39.000 -0.266 0.000 1.232 206 F HN 0.562 nan 8.300 nan 0.000 0.459 207 S N 1.188 116.939 115.700 0.086 0.000 2.564 207 S HA 0.943 5.413 4.470 0.000 0.000 0.274 207 S C -1.514 172.948 174.600 -0.229 0.000 1.124 207 S CA -0.283 57.814 58.200 -0.171 0.000 0.869 207 S CB 1.601 64.469 63.200 -0.553 0.000 1.105 207 S HN 1.124 nan 8.310 nan 0.000 0.472 208 A N 1.873 124.521 122.820 -0.286 0.000 2.572 208 A HA 0.919 5.239 4.320 0.000 0.000 0.295 208 A C -0.589 176.762 177.584 -0.388 0.000 1.072 208 A CA -0.362 51.404 52.037 -0.453 0.000 0.691 208 A CB 1.464 20.056 19.000 -0.680 0.000 1.291 208 A HN 1.677 nan 8.150 nan 0.000 0.404 209 S N -0.464 114.997 115.700 -0.398 0.000 2.671 209 S HA 0.968 5.438 4.470 0.000 0.000 0.277 209 S C -0.170 174.364 174.600 -0.109 0.000 1.165 209 S CA -0.236 57.836 58.200 -0.214 0.000 0.822 209 S CB 1.458 64.554 63.200 -0.173 0.000 1.150 209 S HN 2.313 nan 8.310 nan 0.000 0.479 210 G N -0.110 108.654 108.800 -0.060 0.000 2.684 210 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 210 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 210 G C -0.616 174.249 174.900 -0.060 0.000 1.425 210 G CA -0.146 44.938 45.100 -0.027 0.000 0.822 210 G HN 1.389 nan 8.290 nan 0.000 0.482 211 S N -0.871 114.787 115.700 -0.070 0.000 2.993 211 S HA 0.530 5.000 4.470 0.000 0.000 0.281 211 S C 1.413 175.978 174.600 -0.059 0.000 1.033 211 S CA -0.454 57.706 58.200 -0.066 0.000 0.950 211 S CB 0.535 63.686 63.200 -0.082 0.000 1.349 211 S HN 0.602 nan 8.310 nan 0.000 0.652 212 L N 0.339 121.544 121.223 -0.031 0.000 1.988 212 L HA 0.157 4.497 4.340 0.000 0.000 0.207 212 L C 2.187 179.098 176.870 0.068 0.000 1.071 212 L CA 2.051 56.894 54.840 0.005 0.000 0.744 212 L CB -1.005 41.065 42.059 0.019 0.000 0.893 212 L HN 0.915 nan 8.230 nan 0.000 0.433 213 G N -1.547 107.304 108.800 0.085 0.000 2.796 213 G HA2 0.087 4.047 3.960 0.000 0.000 0.210 213 G HA3 0.087 4.047 3.960 0.000 0.000 0.210 213 G C 0.667 175.685 174.900 0.197 0.000 1.146 213 G CA 0.409 45.635 45.100 0.209 0.000 0.779 213 G HN 0.462 nan 8.290 nan 0.000 0.535 214 G N 0.562 109.379 108.800 0.030 0.000 2.350 214 G HA2 0.608 4.568 3.960 0.000 0.000 0.306 214 G HA3 0.608 4.568 3.960 0.000 0.000 0.306 214 G C -0.445 174.444 174.900 -0.018 0.000 1.094 214 G CA -0.587 44.508 45.100 -0.007 0.000 0.953 214 G HN 0.279 nan 8.290 nan 0.000 0.420 215 R N 1.502 122.008 120.500 0.010 0.000 2.629 215 R HA 0.554 4.894 4.340 0.000 0.000 0.266 215 R C -0.896 175.387 176.300 -0.029 0.000 1.051 215 R CA -0.893 55.170 56.100 -0.061 0.000 0.895 215 R CB 2.303 32.420 30.300 -0.306 0.000 1.246 215 R HN 0.784 nan 8.270 nan 0.000 0.459 216 Q N 1.311 121.048 119.800 -0.106 0.000 2.756 216 Q HA 0.411 4.751 4.340 0.000 0.000 0.295 216 Q C -1.308 174.474 176.000 -0.363 0.000 0.903 216 Q CA -0.975 54.710 55.803 -0.196 0.000 0.768 216 Q CB 1.177 29.789 28.738 -0.210 0.000 1.472 216 Q HN 0.487 nan 8.270 nan 0.000 0.416 217 I N 1.929 122.337 120.570 -0.270 0.000 2.471 217 I HA 0.211 4.381 4.170 0.000 0.000 0.286 217 I C -0.723 175.206 176.117 -0.313 0.000 1.079 217 I CA -0.262 60.915 61.300 -0.205 0.000 1.398 217 I CB 0.272 38.227 38.000 -0.076 0.000 1.403 217 I HN 0.516 nan 8.210 nan 0.000 0.530 218 H N 6.673 125.744 119.070 0.002 0.000 2.638 218 H HA 0.579 5.135 4.556 0.000 0.000 0.317 218 H C -0.884 174.432 175.328 -0.020 0.000 1.006 218 H CA -0.466 55.577 56.048 -0.009 0.000 1.222 218 H CB 1.001 30.736 29.762 -0.046 0.000 1.419 218 H HN 0.385 nan 8.280 nan 0.000 0.489 219 L N 3.826 125.113 121.223 0.106 0.000 2.362 219 L HA 0.471 4.811 4.340 0.000 0.000 0.271 219 L C -0.662 176.226 176.870 0.031 0.000 1.002 219 L CA -0.983 53.891 54.840 0.056 0.000 0.818 219 L CB 1.961 44.063 42.059 0.072 0.000 1.298 219 L HN 0.500 nan 8.230 nan 0.000 0.420 220 I N 2.521 123.045 120.570 -0.076 0.000 2.339 220 I HA 0.348 4.518 4.170 0.000 0.000 0.290 220 I C 0.755 176.933 176.117 0.102 0.000 0.994 220 I CA -0.098 61.104 61.300 -0.163 0.000 1.191 220 I CB 1.554 39.223 38.000 -0.551 0.000 1.343 220 I HN 0.715 nan 8.210 nan 0.000 0.458 221 R N 3.013 123.640 120.500 0.211 0.000 2.123 221 R HA 0.150 4.490 4.340 0.000 0.000 0.209 221 R C 0.355 176.896 176.300 0.402 0.000 1.078 221 R CA 0.436 56.711 56.100 0.293 0.000 1.028 221 R CB 0.348 30.747 30.300 0.165 0.000 0.939 221 R HN 0.767 nan 8.270 nan 0.000 0.463 222 S N -1.509 114.435 115.700 0.407 0.000 2.625 222 S HA 0.554 5.024 4.470 0.000 0.000 0.271 222 S C -2.049 172.947 174.600 0.660 0.000 1.161 222 S CA -0.922 57.525 58.200 0.411 0.000 0.820 222 S CB 2.270 65.615 63.200 0.242 0.000 1.137 222 S HN 0.276 nan 8.310 nan 0.000 0.470 223 W N 1.884 123.450 121.300 0.443 0.000 3.889 223 W HA 0.561 5.221 4.660 0.000 0.000 0.310 223 W C -1.486 175.323 176.519 0.484 0.000 1.167 223 W CA -0.345 57.343 57.345 0.572 0.000 1.299 223 W CB 1.017 30.960 29.460 0.805 0.000 1.214 223 W HN 1.196 nan 8.180 nan 0.000 0.451 224 S N 4.641 120.552 115.700 0.350 0.000 2.532 224 S HA 0.912 5.382 4.470 0.000 0.000 0.301 224 S C -1.413 173.020 174.600 -0.277 0.000 1.083 224 S CA -0.552 57.601 58.200 -0.079 0.000 1.025 224 S CB 2.733 65.920 63.200 -0.021 0.000 1.056 224 S HN 0.738 nan 8.310 nan 0.000 0.494 225 F N 0.503 119.872 119.950 -0.969 0.000 2.628 225 F HA 0.658 5.185 4.527 0.000 0.000 0.309 225 F C -1.493 173.830 175.800 -0.795 0.000 1.108 225 F CA -0.084 57.341 58.000 -0.958 0.000 0.971 225 F CB 1.954 40.009 39.000 -1.575 0.000 1.279 225 F HN 0.746 nan 8.300 nan 0.000 0.441 226 T N 3.392 117.341 114.554 -1.008 0.000 3.109 226 T HA 0.558 4.908 4.350 0.000 0.000 0.311 226 T C -1.379 172.880 174.700 -0.736 0.000 1.011 226 T CA -0.796 60.937 62.100 -0.613 0.000 1.026 226 T CB 1.381 70.056 68.868 -0.321 0.000 1.047 226 T HN 0.705 nan 8.240 nan 0.000 0.448 227 S N 1.762 117.235 115.700 -0.378 0.000 2.513 227 S HA 0.871 5.341 4.470 0.000 0.000 0.299 227 S C -0.735 173.882 174.600 0.028 0.000 1.087 227 S CA -0.801 57.333 58.200 -0.110 0.000 1.012 227 S CB 1.996 65.278 63.200 0.137 0.000 1.044 227 S HN 0.505 nan 8.310 nan 0.000 0.485 228 T N 2.859 117.455 114.554 0.070 0.000 2.937 228 T HA 0.494 4.844 4.350 0.000 0.000 0.297 228 T C -1.372 173.391 174.700 0.104 0.000 0.991 228 T CA -0.442 61.698 62.100 0.067 0.000 0.990 228 T CB 1.131 70.016 68.868 0.028 0.000 0.991 228 T HN 0.661 nan 8.240 nan 0.000 0.440 229 L N 5.023 126.309 121.223 0.105 0.000 2.287 229 L HA 0.630 4.970 4.340 0.000 0.000 0.287 229 L C -0.672 176.250 176.870 0.086 0.000 1.022 229 L CA -0.606 54.304 54.840 0.118 0.000 0.814 229 L CB 0.541 42.677 42.059 0.129 0.000 1.217 229 L HN 0.643 nan 8.230 nan 0.000 0.420 230 I N 4.678 125.297 120.570 0.082 0.000 2.452 230 I HA 0.166 4.336 4.170 0.000 0.000 0.287 230 I C 0.454 176.609 176.117 0.063 0.000 1.079 230 I CA 0.131 61.468 61.300 0.062 0.000 1.387 230 I CB 0.922 38.953 38.000 0.052 0.000 1.404 230 I HN 0.781 nan 8.210 nan 0.000 0.522 231 T N 0.234 114.818 114.554 0.051 0.000 3.374 231 T HA 0.198 4.548 4.350 0.000 0.000 0.267 231 T C -0.028 174.694 174.700 0.037 0.000 0.996 231 T CA -0.580 61.549 62.100 0.048 0.000 0.977 231 T CB 0.212 69.107 68.868 0.045 0.000 1.149 231 T HN 0.591 nan 8.240 nan 0.000 0.517 232 T N 0.000 114.575 114.554 0.034 0.000 3.816 232 T HA 0.000 4.350 4.350 0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.027 0.000 1.349 232 T CB 0.000 68.881 68.868 0.022 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658