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_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N 0.855 121.083 120.200 0.047 0.000 2.055 2 E HA 0.571 4.921 4.350 -0.000 0.000 0.274 2 E C -0.892 175.747 176.600 0.065 0.000 0.949 2 E CA -0.088 56.345 56.400 0.054 0.000 0.775 2 E CB 0.884 30.619 29.700 0.059 0.000 1.097 2 E HN 0.547 nan 8.360 nan 0.000 0.404 3 T N 2.891 117.479 114.554 0.056 0.000 2.856 3 T HA 0.435 4.785 4.350 -0.000 0.000 0.283 3 T C -0.943 173.803 174.700 0.075 0.000 1.008 3 T CA -0.531 61.603 62.100 0.056 0.000 0.997 3 T CB 1.575 70.458 68.868 0.025 0.000 0.992 3 T HN 0.206 nan 8.240 nan 0.000 0.454 4 V N 3.369 123.344 119.914 0.102 0.000 2.483 4 V HA 0.759 4.879 4.120 -0.000 0.000 0.297 4 V C -0.482 175.676 176.094 0.107 0.000 1.027 4 V CA -0.718 61.672 62.300 0.150 0.000 0.855 4 V CB 1.691 33.656 31.823 0.237 0.000 0.995 4 V HN 1.082 nan 8.190 nan 0.000 0.424 5 S N 4.696 120.429 115.700 0.054 0.000 2.536 5 S HA 0.951 5.421 4.470 -0.000 0.000 0.271 5 S C -1.053 173.508 174.600 -0.065 0.000 1.134 5 S CA -0.738 57.400 58.200 -0.103 0.000 0.897 5 S CB 2.300 65.428 63.200 -0.120 0.000 1.094 5 S HN 1.054 nan 8.310 nan 0.000 0.473 6 F N -0.752 119.073 119.950 -0.207 0.000 2.741 6 F HA 0.884 5.411 4.527 -0.000 0.000 0.313 6 F C -1.348 174.220 175.800 -0.387 0.000 1.153 6 F CA -1.003 56.787 58.000 -0.350 0.000 0.931 6 F CB 1.156 39.856 39.000 -0.500 0.000 1.335 6 F HN 0.755 nan 8.300 nan 0.000 0.460 7 N N 0.135 118.727 118.700 -0.180 0.000 2.406 7 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 7 N C -2.445 172.849 175.510 -0.359 0.000 1.074 7 N CA -0.443 52.511 53.050 -0.160 0.000 0.916 7 N CB 1.522 39.943 38.487 -0.110 0.000 1.639 7 N HN 0.621 nan 8.380 nan 0.000 0.485 8 F N 2.389 122.387 119.950 0.081 0.000 2.427 8 F HA 0.464 4.991 4.527 -0.000 0.000 0.348 8 F C 1.185 176.870 175.800 -0.192 0.000 1.125 8 F CA -0.805 57.113 58.000 -0.136 0.000 0.989 8 F CB 1.648 40.460 39.000 -0.314 0.000 1.165 8 F HN 0.477 nan 8.300 nan 0.000 0.442 9 N N 0.849 119.526 118.700 -0.037 0.000 2.415 9 N HA 0.010 4.750 4.740 -0.000 0.000 0.176 9 N C -0.044 175.417 175.510 -0.081 0.000 1.042 9 N CA 0.444 53.478 53.050 -0.026 0.000 0.902 9 N CB 0.448 38.928 38.487 -0.011 0.000 0.986 9 N HN 0.567 nan 8.380 nan 0.000 0.447 10 S N -0.796 114.789 115.700 -0.191 0.000 2.565 10 S HA 0.650 5.119 4.470 -0.000 0.000 0.269 10 S C -1.269 173.146 174.600 -0.308 0.000 1.153 10 S CA -0.934 57.164 58.200 -0.171 0.000 0.835 10 S CB 1.169 64.370 63.200 0.002 0.000 1.122 10 S HN -0.039 nan 8.310 nan 0.000 0.462 11 F N 1.279 121.335 119.950 0.178 0.000 2.538 11 F HA 0.802 5.329 4.527 -0.000 0.000 0.325 11 F C 0.520 176.414 175.800 0.157 0.000 1.066 11 F CA -0.445 57.660 58.000 0.174 0.000 0.946 11 F CB 2.500 41.582 39.000 0.138 0.000 1.199 11 F HN 0.848 nan 8.300 nan 0.000 0.473 12 S N -0.581 115.344 115.700 0.376 0.000 2.571 12 S HA 0.285 4.754 4.470 -0.000 0.000 0.284 12 S C -0.000 174.747 174.600 0.246 0.000 1.128 12 S CA -0.851 57.486 58.200 0.230 0.000 0.970 12 S CB 1.407 64.704 63.200 0.161 0.000 1.039 12 S HN 0.810 nan 8.310 nan 0.000 0.485 13 E N 2.087 122.298 120.200 0.020 0.000 2.472 13 E HA 0.021 4.371 4.350 -0.000 0.000 0.200 13 E C 1.074 177.667 176.600 -0.012 0.000 1.046 13 E CA 0.748 56.982 56.400 -0.278 0.000 0.871 13 E CB -0.438 28.887 29.700 -0.626 0.000 0.806 13 E HN 0.769 nan 8.360 nan 0.000 0.533 14 G N 1.220 110.056 108.800 0.060 0.000 3.523 14 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.270 14 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.270 14 G C -0.398 174.569 174.900 0.111 0.000 1.134 14 G CA -0.543 44.597 45.100 0.067 0.000 0.825 14 G HN 0.196 nan 8.290 nan 0.000 0.534 15 N N 0.227 119.037 118.700 0.183 0.000 2.392 15 N HA 0.336 5.076 4.740 -0.000 0.000 0.283 15 N C -1.662 173.936 175.510 0.146 0.000 1.003 15 N CA -1.804 51.348 53.050 0.170 0.000 0.892 15 N CB 2.613 41.235 38.487 0.225 0.000 1.193 15 N HN -0.224 nan 8.380 nan 0.000 0.487 16 P HA -0.036 nan 4.420 nan 0.000 0.220 16 P C 0.714 177.989 177.300 -0.041 0.000 1.148 16 P CA 0.633 63.745 63.100 0.021 0.000 0.803 16 P CB 0.200 31.902 31.700 0.003 0.000 0.782 17 A N -1.249 121.562 122.820 -0.016 0.000 2.225 17 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 17 A C 0.985 178.451 177.584 -0.196 0.000 1.164 17 A CA 0.978 52.954 52.037 -0.102 0.000 0.710 17 A CB -0.940 18.135 19.000 0.124 0.000 0.780 17 A HN 0.197 nan 8.150 nan 0.000 0.473 18 I N -0.753 119.720 120.570 -0.162 0.000 2.656 18 I HA 0.178 4.348 4.170 -0.000 0.000 0.292 18 I C -1.067 174.791 176.117 -0.431 0.000 1.144 18 I CA -0.617 60.487 61.300 -0.326 0.000 1.038 18 I CB 2.300 40.044 38.000 -0.427 0.000 1.244 18 I HN 0.115 nan 8.210 nan 0.000 0.420 19 N N 5.040 123.480 118.700 -0.433 0.000 2.438 19 N HA 0.534 5.274 4.740 -0.000 0.000 0.282 19 N C -1.489 173.724 175.510 -0.495 0.000 1.037 19 N CA -0.446 52.410 53.050 -0.324 0.000 0.942 19 N CB 1.227 39.603 38.487 -0.186 0.000 1.136 19 N HN 0.235 nan 8.380 nan 0.000 0.481 20 F N 1.251 121.174 119.950 -0.045 0.000 2.469 20 F HA 0.389 4.916 4.527 -0.000 0.000 0.332 20 F C 0.315 176.091 175.800 -0.039 0.000 1.103 20 F CA -0.580 57.393 58.000 -0.046 0.000 0.979 20 F CB 1.534 40.508 39.000 -0.043 0.000 1.137 20 F HN 0.195 nan 8.300 nan 0.000 0.463 21 Q N 1.493 121.364 119.800 0.117 0.000 2.359 21 Q HA 0.625 4.965 4.340 -0.000 0.000 0.274 21 Q C 0.201 176.220 176.000 0.033 0.000 1.074 21 Q CA -0.711 55.124 55.803 0.052 0.000 0.810 21 Q CB 2.756 31.500 28.738 0.011 0.000 1.342 21 Q HN 0.926 nan 8.270 nan 0.000 0.427 22 G N 2.128 110.934 108.800 0.010 0.000 2.528 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.262 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.262 22 G C -0.271 174.626 174.900 -0.006 0.000 1.200 22 G CA 0.103 45.197 45.100 -0.011 0.000 0.951 22 G HN 0.744 nan 8.290 nan 0.000 0.566 23 D N 0.727 121.116 120.400 -0.019 0.000 2.324 23 D HA 0.226 4.866 4.640 -0.000 0.000 0.235 23 D C 1.341 177.635 176.300 -0.010 0.000 1.095 23 D CA 0.366 54.354 54.000 -0.020 0.000 0.871 23 D CB 0.023 40.805 40.800 -0.030 0.000 0.906 23 D HN 0.403 nan 8.370 nan 0.000 0.522 24 V N 0.713 120.636 119.914 0.015 0.000 2.872 24 V HA 0.143 4.263 4.120 -0.000 0.000 0.307 24 V C 0.881 176.970 176.094 -0.010 0.000 1.072 24 V CA 0.457 62.783 62.300 0.043 0.000 1.148 24 V CB 1.280 33.197 31.823 0.157 0.000 0.954 24 V HN 0.134 nan 8.190 nan 0.000 0.490 25 T N 3.374 117.914 114.554 -0.024 0.000 2.868 25 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 25 T C -1.392 173.269 174.700 -0.065 0.000 1.224 25 T CA -0.470 61.574 62.100 -0.092 0.000 1.012 25 T CB 1.836 70.668 68.868 -0.060 0.000 1.221 25 T HN 0.357 nan 8.240 nan 0.000 0.499 26 V N 4.624 124.476 119.914 -0.103 0.000 2.409 26 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 26 V C 0.114 176.210 176.094 0.003 0.000 1.020 26 V CA -0.819 61.472 62.300 -0.015 0.000 0.848 26 V CB 1.249 33.064 31.823 -0.012 0.000 0.990 26 V HN 0.778 nan 8.190 nan 0.000 0.430 27 L N 3.597 124.843 121.223 0.039 0.000 2.436 27 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 27 L C 1.850 178.747 176.870 0.045 0.000 1.168 27 L CA -0.123 54.738 54.840 0.035 0.000 0.815 27 L CB 1.234 43.319 42.059 0.042 0.000 1.109 27 L HN 0.849 nan 8.230 nan 0.000 0.462 28 S N 0.449 116.167 115.700 0.031 0.000 2.440 28 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 28 S C 1.213 175.840 174.600 0.045 0.000 1.014 28 S CA 1.354 59.574 58.200 0.033 0.000 0.980 28 S CB -0.625 62.588 63.200 0.022 0.000 0.775 28 S HN 0.886 nan 8.310 nan 0.000 0.499 29 N N 1.319 120.050 118.700 0.052 0.000 2.370 29 N HA 0.177 4.917 4.740 -0.000 0.000 0.198 29 N C 1.229 176.789 175.510 0.083 0.000 1.156 29 N CA 0.698 53.783 53.050 0.059 0.000 0.839 29 N CB -0.482 38.037 38.487 0.053 0.000 0.989 29 N HN 0.603 nan 8.380 nan 0.000 0.468 30 G N 0.056 108.917 108.800 0.102 0.000 2.234 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 30 G C -0.250 174.797 174.900 0.245 0.000 0.987 30 G CA 0.126 45.318 45.100 0.154 0.000 0.625 30 G HN 0.584 nan 8.290 nan 0.000 0.532 31 N N 0.240 119.054 118.700 0.190 0.000 2.530 31 N HA 0.473 5.212 4.740 -0.000 0.000 0.273 31 N C 0.106 175.710 175.510 0.157 0.000 1.173 31 N CA -0.348 52.825 53.050 0.205 0.000 0.967 31 N CB 0.908 39.472 38.487 0.128 0.000 1.109 31 N HN 0.248 nan 8.380 nan 0.000 0.453 32 I N 1.860 122.490 120.570 0.100 0.000 2.352 32 I HA 0.025 4.195 4.170 -0.000 0.000 0.290 32 I C 0.286 176.397 176.117 -0.010 0.000 1.036 32 I CA -0.079 61.212 61.300 -0.015 0.000 1.336 32 I CB 0.903 38.745 38.000 -0.263 0.000 1.407 32 I HN 0.440 nan 8.210 nan 0.000 0.497 33 Q N 6.612 126.420 119.800 0.014 0.000 2.400 33 Q HA 0.324 4.664 4.340 -0.000 0.000 0.255 33 Q C 0.215 176.228 176.000 0.022 0.000 1.008 33 Q CA -0.508 55.309 55.803 0.024 0.000 0.841 33 Q CB 1.276 30.028 28.738 0.024 0.000 1.220 33 Q HN 0.745 nan 8.270 nan 0.000 0.474 34 L N 2.024 123.262 121.223 0.025 0.000 2.027 34 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 34 L C 1.288 178.159 176.870 0.001 0.000 1.074 34 L CA 1.188 56.027 54.840 -0.001 0.000 0.745 34 L CB -0.456 41.571 42.059 -0.054 0.000 0.898 34 L HN 0.649 nan 8.230 nan 0.000 0.433 35 T N -2.803 111.784 114.554 0.055 0.000 2.943 35 T HA 0.236 4.586 4.350 -0.000 0.000 0.284 35 T C -0.155 174.559 174.700 0.025 0.000 1.015 35 T CA -0.808 61.316 62.100 0.039 0.000 1.042 35 T CB 1.969 70.897 68.868 0.099 0.000 1.055 35 T HN -0.002 nan 8.240 nan 0.000 0.500 36 N N 2.183 120.876 118.700 -0.011 0.000 2.422 36 N HA 0.103 4.843 4.740 -0.000 0.000 0.266 36 N C 0.816 176.295 175.510 -0.051 0.000 1.007 36 N CA -0.691 52.343 53.050 -0.026 0.000 0.941 36 N CB 0.860 39.327 38.487 -0.034 0.000 1.115 36 N HN 0.457 nan 8.380 nan 0.000 0.492 37 L N 2.883 124.075 121.223 -0.052 0.000 2.362 37 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 37 L C 1.109 177.895 176.870 -0.140 0.000 1.134 37 L CA 0.866 55.646 54.840 -0.099 0.000 0.807 37 L CB -1.042 40.986 42.059 -0.051 0.000 0.927 37 L HN 0.569 nan 8.230 nan 0.000 0.447 38 N N 0.157 118.808 118.700 -0.082 0.000 2.270 38 N HA 0.061 4.801 4.740 -0.000 0.000 0.198 38 N C 0.198 175.665 175.510 -0.070 0.000 1.117 38 N CA 0.171 53.183 53.050 -0.064 0.000 0.845 38 N CB 0.976 39.449 38.487 -0.023 0.000 0.980 38 N HN 0.402 nan 8.380 nan 0.000 0.486 39 K N 0.378 120.723 120.400 -0.093 0.000 2.328 39 K HA 0.466 4.786 4.320 -0.000 0.000 0.246 39 K C -0.408 176.133 176.600 -0.098 0.000 0.955 39 K CA -0.713 55.528 56.287 -0.076 0.000 0.817 39 K CB 2.822 35.287 32.500 -0.057 0.000 1.208 39 K HN -0.284 nan 8.250 nan 0.000 0.432 40 V N 2.050 121.920 119.914 -0.072 0.000 2.834 40 V HA 0.026 4.146 4.120 -0.000 0.000 0.301 40 V C 0.557 176.612 176.094 -0.065 0.000 1.066 40 V CA -0.336 61.922 62.300 -0.071 0.000 1.052 40 V CB 0.657 32.455 31.823 -0.042 0.000 1.021 40 V HN 0.896 nan 8.190 nan 0.000 0.480 41 N N 1.348 120.007 118.700 -0.068 0.000 2.702 41 N HA -0.184 4.556 4.740 -0.000 0.000 0.255 41 N C 0.291 175.761 175.510 -0.067 0.000 0.983 41 N CA 0.448 53.460 53.050 -0.063 0.000 0.768 41 N CB -0.291 38.166 38.487 -0.049 0.000 0.918 41 N HN 0.690 nan 8.380 nan 0.000 0.540 42 S N 0.169 115.825 115.700 -0.073 0.000 2.562 42 S HA 0.395 4.865 4.470 -0.000 0.000 0.281 42 S C 0.017 174.569 174.600 -0.080 0.000 1.333 42 S CA -0.280 57.879 58.200 -0.068 0.000 1.052 42 S CB 0.941 64.103 63.200 -0.063 0.000 0.884 42 S HN 0.177 nan 8.310 nan 0.000 0.506 43 V N 3.316 123.182 119.914 -0.080 0.000 2.777 43 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 43 V C 0.331 176.373 176.094 -0.087 0.000 1.112 43 V CA -0.353 61.884 62.300 -0.105 0.000 0.917 43 V CB 1.877 33.632 31.823 -0.114 0.000 1.018 43 V HN 1.060 nan 8.190 nan 0.000 0.426 44 G N 4.043 112.782 108.800 -0.101 0.000 2.682 44 G HA2 0.825 4.785 3.960 -0.000 0.000 0.300 44 G HA3 0.825 4.785 3.960 -0.000 0.000 0.300 44 G C -1.336 173.523 174.900 -0.069 0.000 1.391 44 G CA -0.772 44.291 45.100 -0.060 0.000 0.990 44 G HN 0.592 nan 8.290 nan 0.000 0.501 45 R N 0.047 120.532 120.500 -0.025 0.000 2.740 45 R HA 0.756 5.096 4.340 -0.000 0.000 0.273 45 R C -1.775 174.529 176.300 0.006 0.000 0.998 45 R CA -0.934 55.168 56.100 0.003 0.000 0.900 45 R CB 2.742 33.050 30.300 0.013 0.000 1.223 45 R HN 0.489 nan 8.270 nan 0.000 0.466 46 V N 3.223 123.131 119.914 -0.010 0.000 2.789 46 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 46 V C -1.527 174.471 176.094 -0.161 0.000 1.073 46 V CA -0.738 61.464 62.300 -0.164 0.000 0.921 46 V CB 2.095 33.772 31.823 -0.242 0.000 1.009 46 V HN 0.585 nan 8.190 nan 0.000 0.426 47 L N 5.141 126.232 121.223 -0.220 0.000 2.422 47 L HA 0.480 4.819 4.340 -0.000 0.000 0.264 47 L C -1.395 175.435 176.870 -0.067 0.000 0.984 47 L CA -0.859 53.890 54.840 -0.151 0.000 0.819 47 L CB 2.236 44.186 42.059 -0.181 0.000 1.330 47 L HN 0.736 nan 8.230 nan 0.000 0.410 48 Y N 1.777 122.045 120.300 -0.053 0.000 2.605 48 Y HA 0.156 4.706 4.550 -0.000 0.000 0.336 48 Y C 1.121 176.925 175.900 -0.160 0.000 1.111 48 Y CA 0.190 58.203 58.100 -0.146 0.000 1.422 48 Y CB 1.392 39.718 38.460 -0.224 0.000 1.193 48 Y HN 0.737 nan 8.280 nan 0.000 0.526 49 A N 6.583 129.111 122.820 -0.488 0.000 1.927 49 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 49 A C 1.446 178.799 177.584 -0.384 0.000 1.185 49 A CA 1.463 53.267 52.037 -0.389 0.000 0.639 49 A CB -0.577 18.218 19.000 -0.341 0.000 0.820 49 A HN 0.809 nan 8.150 nan 0.000 0.451 50 M N 2.088 121.306 119.600 -0.636 0.000 2.194 50 M HA 0.201 4.681 4.480 -0.000 0.000 0.347 50 M C -2.403 173.847 176.300 -0.082 0.000 1.439 50 M CA -2.194 52.907 55.300 -0.332 0.000 1.131 50 M CB 0.844 33.250 32.600 -0.324 0.000 1.733 50 M HN 0.049 nan 8.290 nan 0.000 0.467 51 P HA 0.098 nan 4.420 nan 0.000 0.271 51 P C -1.126 176.219 177.300 0.074 0.000 1.216 51 P CA -0.219 62.884 63.100 0.005 0.000 0.771 51 P CB 0.708 32.383 31.700 -0.042 0.000 0.864 52 V N 4.672 124.670 119.914 0.140 0.000 2.427 52 V HA 0.312 4.432 4.120 -0.000 0.000 0.286 52 V C 1.095 177.273 176.094 0.140 0.000 1.034 52 V CA -0.716 61.701 62.300 0.196 0.000 0.893 52 V CB 1.150 33.179 31.823 0.343 0.000 0.982 52 V HN 0.516 nan 8.190 nan 0.000 0.452 53 R N 4.295 124.858 120.500 0.106 0.000 2.248 53 R HA 0.286 4.626 4.340 -0.000 0.000 0.337 53 R C 0.937 177.310 176.300 0.123 0.000 1.085 53 R CA -0.150 55.974 56.100 0.041 0.000 0.934 53 R CB 0.306 30.613 30.300 0.012 0.000 1.034 53 R HN 0.891 nan 8.270 nan 0.000 0.465 54 I N 2.509 123.161 120.570 0.136 0.000 3.427 54 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 54 I C 0.052 176.395 176.117 0.378 0.000 1.249 54 I CA -0.383 61.092 61.300 0.293 0.000 1.421 54 I CB 0.113 38.325 38.000 0.353 0.000 1.086 54 I HN 0.394 nan 8.210 nan 0.000 0.448 55 W N 0.632 122.000 121.300 0.113 0.000 3.066 55 W HA 0.650 5.310 4.660 -0.000 0.000 0.330 55 W C -1.753 174.810 176.519 0.073 0.000 1.253 55 W CA -1.187 56.216 57.345 0.097 0.000 1.187 55 W CB 0.820 30.334 29.460 0.091 0.000 1.434 55 W HN -0.199 nan 8.180 nan 0.000 0.572 56 S N 0.800 116.729 115.700 0.381 0.000 2.473 56 S HA 0.353 4.823 4.470 -0.000 0.000 0.307 56 S C 0.818 175.615 174.600 0.329 0.000 1.094 56 S CA 0.131 58.426 58.200 0.158 0.000 1.070 56 S CB 1.534 64.811 63.200 0.127 0.000 1.019 56 S HN 0.589 nan 8.310 nan 0.000 0.480 57 S N 3.933 119.702 115.700 0.114 0.000 2.522 57 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 57 S C 1.586 176.281 174.600 0.159 0.000 0.986 57 S CA 0.388 58.740 58.200 0.254 0.000 0.929 57 S CB -0.184 63.079 63.200 0.106 0.000 0.769 57 S HN 0.833 nan 8.310 nan 0.000 0.529 58 A N 2.168 125.051 122.820 0.105 0.000 1.911 58 A HA 0.131 4.451 4.320 -0.000 0.000 0.212 58 A C 2.408 180.045 177.584 0.088 0.000 1.189 58 A CA 1.376 53.459 52.037 0.077 0.000 0.639 58 A CB -0.917 18.111 19.000 0.047 0.000 0.839 58 A HN 0.669 nan 8.150 nan 0.000 0.449 59 T N -5.645 108.973 114.554 0.107 0.000 2.990 59 T HA 0.417 4.767 4.350 -0.000 0.000 0.249 59 T C 1.479 176.249 174.700 0.117 0.000 1.039 59 T CA 1.196 63.355 62.100 0.098 0.000 1.036 59 T CB 0.382 69.303 68.868 0.087 0.000 0.994 59 T HN 1.686 nan 8.240 nan 0.000 0.489 60 G N 1.696 110.602 108.800 0.178 0.000 2.176 60 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 60 G C -0.082 174.917 174.900 0.165 0.000 0.979 60 G CA -0.002 45.201 45.100 0.171 0.000 0.641 60 G HN 0.697 nan 8.290 nan 0.000 0.530 61 N N -0.387 118.418 118.700 0.175 0.000 2.508 61 N HA 0.437 5.177 4.740 -0.000 0.000 0.264 61 N C -0.207 175.446 175.510 0.238 0.000 1.216 61 N CA 0.119 53.266 53.050 0.161 0.000 0.943 61 N CB 1.366 39.932 38.487 0.131 0.000 1.113 61 N HN 0.108 nan 8.380 nan 0.000 0.447 62 V N 1.048 121.090 119.914 0.213 0.000 2.680 62 V HA 0.569 4.689 4.120 -0.000 0.000 0.309 62 V C 0.072 176.327 176.094 0.269 0.000 1.052 62 V CA -0.901 61.572 62.300 0.288 0.000 0.908 62 V CB 1.610 33.587 31.823 0.257 0.000 1.001 62 V HN 0.776 nan 8.190 nan 0.000 0.431 63 A N 2.952 125.971 122.820 0.331 0.000 2.304 63 A HA 0.752 5.072 4.320 -0.000 0.000 0.271 63 A C 0.299 178.103 177.584 0.367 0.000 1.091 63 A CA -0.128 52.095 52.037 0.310 0.000 0.812 63 A CB 0.620 19.820 19.000 0.334 0.000 1.056 63 A HN 0.750 nan 8.150 nan 0.000 0.489 64 S N -0.649 115.197 115.700 0.243 0.000 2.621 64 S HA 0.860 5.330 4.470 -0.000 0.000 0.302 64 S C -0.937 173.778 174.600 0.192 0.000 1.093 64 S CA -0.254 58.030 58.200 0.140 0.000 1.017 64 S CB 0.981 64.176 63.200 -0.007 0.000 1.077 64 S HN 0.971 nan 8.310 nan 0.000 0.517 65 F N 0.356 120.346 119.950 0.066 0.000 2.678 65 F HA 0.807 5.334 4.527 -0.000 0.000 0.308 65 F C -1.959 173.749 175.800 -0.152 0.000 1.118 65 F CA -1.400 56.504 58.000 -0.160 0.000 0.959 65 F CB 0.798 39.607 39.000 -0.318 0.000 1.305 65 F HN 0.397 nan 8.300 nan 0.000 0.443 66 L N 2.123 123.340 121.223 -0.010 0.000 2.381 66 L HA 0.848 5.188 4.340 -0.000 0.000 0.274 66 L C -1.012 175.804 176.870 -0.090 0.000 0.988 66 L CA 0.066 54.895 54.840 -0.019 0.000 0.824 66 L CB 1.843 43.852 42.059 -0.084 0.000 1.263 66 L HN 1.059 nan 8.230 nan 0.000 0.410 67 T N 2.825 117.438 114.554 0.097 0.000 2.956 67 T HA 0.833 5.183 4.350 -0.000 0.000 0.312 67 T C -1.311 173.507 174.700 0.196 0.000 1.151 67 T CA 0.038 62.230 62.100 0.153 0.000 1.024 67 T CB 1.112 70.222 68.868 0.403 0.000 1.140 67 T HN 0.910 nan 8.240 nan 0.000 0.473 68 S N 3.019 118.862 115.700 0.237 0.000 2.569 68 S HA 0.964 5.433 4.470 -0.000 0.000 0.280 68 S C -1.161 173.637 174.600 0.330 0.000 1.111 68 S CA -0.848 57.398 58.200 0.076 0.000 0.887 68 S CB 1.544 64.743 63.200 -0.002 0.000 1.095 68 S HN 0.939 nan 8.310 nan 0.000 0.476 69 F N -1.481 118.580 119.950 0.184 0.000 2.713 69 F HA 0.874 5.401 4.527 -0.000 0.000 0.311 69 F C -0.880 174.943 175.800 0.038 0.000 1.141 69 F CA -0.937 57.176 58.000 0.187 0.000 0.939 69 F CB 1.082 40.178 39.000 0.160 0.000 1.325 69 F HN 0.774 nan 8.300 nan 0.000 0.453 70 S N 1.070 116.928 115.700 0.262 0.000 2.526 70 S HA 0.903 5.373 4.470 -0.000 0.000 0.293 70 S C -1.213 173.464 174.600 0.129 0.000 1.092 70 S CA -0.591 57.631 58.200 0.038 0.000 0.980 70 S CB 1.994 65.196 63.200 0.002 0.000 1.048 70 S HN 1.199 nan 8.310 nan 0.000 0.483 71 F N -0.937 119.025 119.950 0.020 0.000 2.706 71 F HA 0.886 5.413 4.527 -0.000 0.000 0.328 71 F C -0.772 175.032 175.800 0.006 0.000 1.123 71 F CA -1.136 56.848 58.000 -0.026 0.000 0.978 71 F CB 1.258 40.200 39.000 -0.096 0.000 1.404 71 F HN 0.745 nan 8.300 nan 0.000 0.497 72 E N 1.589 122.044 120.200 0.426 0.000 2.311 72 E HA 0.439 4.789 4.350 -0.000 0.000 0.281 72 E C -1.962 174.789 176.600 0.251 0.000 0.905 72 E CA -0.685 55.882 56.400 0.278 0.000 0.778 72 E CB 1.938 31.711 29.700 0.122 0.000 1.240 72 E HN 0.810 nan 8.360 nan 0.000 0.410 73 M N 3.249 122.992 119.600 0.238 0.000 2.436 73 M HA 0.477 4.957 4.480 -0.000 0.000 0.331 73 M C -0.716 175.604 176.300 0.034 0.000 1.135 73 M CA -0.611 54.743 55.300 0.090 0.000 0.987 73 M CB 2.154 34.832 32.600 0.130 0.000 1.687 73 M HN 0.264 nan 8.290 nan 0.000 0.445 74 K N 1.580 121.958 120.400 -0.036 0.000 2.535 74 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 74 K C -1.694 174.888 176.600 -0.030 0.000 0.942 74 K CA -0.716 55.561 56.287 -0.018 0.000 0.798 74 K CB 1.756 34.254 32.500 -0.004 0.000 1.267 74 K HN 0.538 nan 8.250 nan 0.000 0.434 75 D N 2.701 123.098 120.400 -0.006 0.000 2.362 75 D HA 0.258 4.898 4.640 -0.000 0.000 0.238 75 D C 0.246 176.560 176.300 0.023 0.000 1.212 75 D CA 0.336 54.343 54.000 0.011 0.000 0.902 75 D CB 0.507 41.319 40.800 0.019 0.000 1.180 75 D HN 0.513 nan 8.370 nan 0.000 0.445 76 I N -3.593 117.009 120.570 0.053 0.000 3.006 76 I HA 0.438 4.608 4.170 -0.000 0.000 0.306 76 I C -1.001 175.165 176.117 0.082 0.000 1.250 76 I CA -1.244 60.101 61.300 0.074 0.000 0.996 76 I CB 2.295 40.361 38.000 0.110 0.000 1.261 76 I HN 0.013 nan 8.210 nan 0.000 0.442 77 K N 2.222 122.653 120.400 0.051 0.000 2.201 77 K HA 0.378 4.698 4.320 -0.000 0.000 0.278 77 K C -1.267 175.283 176.600 -0.083 0.000 1.027 77 K CA -0.370 55.906 56.287 -0.018 0.000 0.909 77 K CB 0.808 33.295 32.500 -0.023 0.000 1.062 77 K HN 0.716 nan 8.250 nan 0.000 0.465 78 D N 4.371 124.553 120.400 -0.362 0.000 2.886 78 D HA 0.162 4.802 4.640 -0.000 0.000 0.355 78 D C -1.189 174.883 176.300 -0.381 0.000 1.274 78 D CA -0.231 53.601 54.000 -0.280 0.000 0.836 78 D CB -0.073 40.580 40.800 -0.244 0.000 1.109 78 D HN 0.288 nan 8.370 nan 0.000 0.488 79 Y N -0.064 120.240 120.300 0.007 0.000 2.534 79 Y HA 0.399 4.949 4.550 -0.000 0.000 0.329 79 Y C 0.723 176.635 175.900 0.019 0.000 1.154 79 Y CA -1.282 56.823 58.100 0.009 0.000 1.192 79 Y CB 0.889 39.350 38.460 0.003 0.000 1.275 79 Y HN -0.173 nan 8.280 nan 0.000 0.491 80 D N 2.473 123.000 120.400 0.212 0.000 2.383 80 D HA 0.186 4.826 4.640 -0.000 0.000 0.252 80 D C -2.573 173.813 176.300 0.143 0.000 1.166 80 D CA -1.294 52.800 54.000 0.156 0.000 0.879 80 D CB 0.693 41.584 40.800 0.152 0.000 1.164 80 D HN 0.099 nan 8.370 nan 0.000 0.462 81 P HA 0.199 nan 4.420 nan 0.000 0.266 81 P C -1.338 176.045 177.300 0.139 0.000 1.419 81 P CA 0.163 63.322 63.100 0.097 0.000 1.112 81 P CB 0.583 32.329 31.700 0.078 0.000 1.438 82 A N 2.710 125.604 122.820 0.122 0.000 2.609 82 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 82 A C 0.141 177.858 177.584 0.221 0.000 1.096 82 A CA -0.460 51.674 52.037 0.162 0.000 0.684 82 A CB 1.142 20.175 19.000 0.056 0.000 1.282 82 A HN 0.268 nan 8.150 nan 0.000 0.412 83 D N -0.404 120.136 120.400 0.233 0.000 2.423 83 D HA 0.396 5.036 4.640 -0.000 0.000 0.208 83 D C 0.753 177.167 176.300 0.190 0.000 1.068 83 D CA 1.524 55.619 54.000 0.159 0.000 0.860 83 D CB 1.214 42.042 40.800 0.047 0.000 0.992 83 D HN 1.205 nan 8.370 nan 0.000 0.504 84 G N 0.606 109.541 108.800 0.224 0.000 2.361 84 G HA2 0.107 4.067 3.960 -0.000 0.000 0.331 84 G HA3 0.107 4.067 3.960 -0.000 0.000 0.331 84 G C -1.623 173.242 174.900 -0.059 0.000 1.324 84 G CA -0.921 44.277 45.100 0.164 0.000 0.984 84 G HN 0.024 nan 8.290 nan 0.000 0.586 85 I N 0.322 120.892 120.570 -0.000 0.000 2.646 85 I HA 0.726 4.896 4.170 -0.000 0.000 0.299 85 I C -0.252 175.916 176.117 0.084 0.000 1.036 85 I CA -1.031 60.226 61.300 -0.071 0.000 1.074 85 I CB 2.198 40.058 38.000 -0.233 0.000 1.258 85 I HN 0.619 nan 8.210 nan 0.000 0.430 86 I N 5.028 125.639 120.570 0.068 0.000 2.534 86 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 86 I C -1.525 174.750 176.117 0.265 0.000 1.077 86 I CA -0.662 60.714 61.300 0.127 0.000 1.051 86 I CB 1.862 39.817 38.000 -0.075 0.000 1.234 86 I HN 0.457 nan 8.210 nan 0.000 0.425 87 F N 10.024 130.093 119.950 0.199 0.000 2.424 87 F HA 0.607 5.134 4.527 -0.000 0.000 0.356 87 F C -1.200 174.680 175.800 0.132 0.000 1.110 87 F CA -0.762 57.222 58.000 -0.026 0.000 1.161 87 F CB 0.640 39.687 39.000 0.077 0.000 1.115 87 F HN 0.316 nan 8.300 nan 0.000 0.507 88 F N 5.611 125.089 119.950 -0.787 0.000 2.629 88 F HA 0.823 5.350 4.527 -0.000 0.000 0.316 88 F C -1.846 173.530 175.800 -0.708 0.000 1.081 88 F CA -2.400 55.240 58.000 -0.601 0.000 0.954 88 F CB 0.916 39.746 39.000 -0.284 0.000 1.337 88 F HN 0.253 nan 8.300 nan 0.000 0.474 89 I N 2.005 122.245 120.570 -0.551 0.000 2.465 89 I HA 0.845 5.015 4.170 -0.000 0.000 0.291 89 I C -0.433 175.441 176.117 -0.405 0.000 1.014 89 I CA -0.951 59.872 61.300 -0.795 0.000 1.093 89 I CB 1.526 39.042 38.000 -0.807 0.000 1.267 89 I HN 1.040 nan 8.210 nan 0.000 0.431 90 A N 6.408 128.954 122.820 -0.457 0.000 2.602 90 A HA 0.860 5.180 4.320 -0.000 0.000 0.290 90 A C -2.987 174.417 177.584 -0.301 0.000 1.114 90 A CA -1.630 50.249 52.037 -0.263 0.000 0.683 90 A CB 1.449 20.437 19.000 -0.019 0.000 1.281 90 A HN 0.392 nan 8.150 nan 0.000 0.416 91 P HA 0.048 nan 4.420 nan 0.000 0.266 91 P C 0.571 177.778 177.300 -0.156 0.000 1.193 91 P CA 0.443 63.411 63.100 -0.219 0.000 0.770 91 P CB 0.393 31.978 31.700 -0.191 0.000 0.836 92 E N 2.112 122.237 120.200 -0.126 0.000 2.331 92 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 92 E C 0.274 176.824 176.600 -0.084 0.000 1.008 92 E CA 1.183 57.518 56.400 -0.108 0.000 0.843 92 E CB -0.522 29.125 29.700 -0.090 0.000 0.761 92 E HN 0.496 nan 8.360 nan 0.000 0.507 93 D N 1.115 121.476 120.400 -0.064 0.000 2.342 93 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 93 D C 0.342 176.623 176.300 -0.033 0.000 1.101 93 D CA -0.098 53.876 54.000 -0.043 0.000 0.837 93 D CB -0.021 40.764 40.800 -0.026 0.000 0.938 93 D HN -0.042 nan 8.370 nan 0.000 0.508 94 T N 0.873 115.402 114.554 -0.041 0.000 2.946 94 T HA 0.026 4.376 4.350 -0.000 0.000 0.312 94 T C -0.200 174.497 174.700 -0.005 0.000 1.066 94 T CA 0.430 62.524 62.100 -0.011 0.000 1.138 94 T CB 0.662 69.541 68.868 0.019 0.000 1.014 94 T HN 0.059 nan 8.240 nan 0.000 0.544 95 Q N 2.702 122.499 119.800 -0.005 0.000 2.565 95 Q HA 0.407 4.747 4.340 -0.000 0.000 0.294 95 Q C -0.357 175.618 176.000 -0.041 0.000 1.005 95 Q CA -0.814 54.979 55.803 -0.018 0.000 0.771 95 Q CB 1.709 30.436 28.738 -0.019 0.000 1.486 95 Q HN 0.710 nan 8.270 nan 0.000 0.422 96 I N 2.785 123.323 120.570 -0.054 0.000 2.683 96 I HA 0.031 4.201 4.170 -0.000 0.000 0.286 96 I C -1.843 174.229 176.117 -0.074 0.000 1.175 96 I CA -1.242 60.006 61.300 -0.088 0.000 1.429 96 I CB 0.003 37.955 38.000 -0.080 0.000 1.371 96 I HN 0.169 nan 8.210 nan 0.000 0.569 97 P HA -0.025 nan 4.420 nan 0.000 0.263 97 P C -0.490 176.781 177.300 -0.048 0.000 1.175 97 P CA -0.104 62.958 63.100 -0.064 0.000 0.761 97 P CB 0.456 32.108 31.700 -0.080 0.000 0.794 98 A N 3.682 126.484 122.820 -0.031 0.000 2.548 98 A HA 0.412 4.732 4.320 -0.000 0.000 0.247 98 A C 1.458 179.027 177.584 -0.024 0.000 1.067 98 A CA 0.505 52.527 52.037 -0.024 0.000 0.757 98 A CB -1.140 17.851 19.000 -0.015 0.000 0.996 98 A HN 0.926 nan 8.150 nan 0.000 0.504 99 G N 1.982 110.767 108.800 -0.024 0.000 2.273 99 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.280 99 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.280 99 G C 0.454 175.338 174.900 -0.026 0.000 1.047 99 G CA 0.625 45.712 45.100 -0.022 0.000 0.869 99 G HN 1.759 nan 8.290 nan 0.000 0.502 100 S N -0.607 115.069 115.700 -0.039 0.000 2.525 100 S HA 0.324 4.794 4.470 -0.000 0.000 0.285 100 S C 1.856 176.431 174.600 -0.042 0.000 1.283 100 S CA 0.123 58.293 58.200 -0.049 0.000 1.072 100 S CB 0.002 63.157 63.200 -0.074 0.000 0.867 100 S HN 1.122 nan 8.310 nan 0.000 0.492 101 I N 3.245 123.796 120.570 -0.031 0.000 3.793 101 I HA 0.376 4.546 4.170 -0.000 0.000 0.315 101 I C 1.290 177.385 176.117 -0.037 0.000 1.275 101 I CA 0.009 61.294 61.300 -0.025 0.000 1.214 101 I CB -1.138 36.860 38.000 -0.004 0.000 1.018 101 I HN 0.829 nan 8.210 nan 0.000 0.439 102 G N 2.001 110.767 108.800 -0.057 0.000 2.651 102 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.315 102 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.315 102 G C 0.825 175.693 174.900 -0.053 0.000 1.258 102 G CA 0.674 45.728 45.100 -0.077 0.000 1.002 102 G HN 1.462 nan 8.290 nan 0.000 0.551 103 G N -1.164 107.600 108.800 -0.059 0.000 2.596 103 G HA2 0.141 4.101 3.960 -0.000 0.000 0.295 103 G HA3 0.141 4.101 3.960 -0.000 0.000 0.295 103 G C 1.889 176.790 174.900 0.001 0.000 1.240 103 G CA 2.194 47.267 45.100 -0.044 0.000 0.985 103 G HN 2.458 nan 8.290 nan 0.000 0.555 104 G N -0.306 108.556 108.800 0.103 0.000 2.653 104 G HA2 0.192 4.152 3.960 -0.000 0.000 0.212 104 G HA3 0.192 4.152 3.960 -0.000 0.000 0.212 104 G C 1.705 176.660 174.900 0.091 0.000 1.138 104 G CA 2.194 47.434 45.100 0.234 0.000 0.782 104 G HN 1.879 nan 8.290 nan 0.000 0.535 105 T N -1.487 113.063 114.554 -0.007 0.000 3.113 105 T HA 0.165 4.515 4.350 -0.000 0.000 0.256 105 T C 1.624 176.181 174.700 -0.239 0.000 1.131 105 T CA 0.267 62.264 62.100 -0.171 0.000 1.074 105 T CB -0.235 68.562 68.868 -0.118 0.000 0.944 105 T HN 0.408 nan 8.240 nan 0.000 0.516 106 L N 0.293 121.402 121.223 -0.190 0.000 4.312 106 L HA -0.268 4.072 4.340 -0.000 0.000 0.427 106 L C 1.482 178.144 176.870 -0.347 0.000 1.149 106 L CA 0.575 55.265 54.840 -0.250 0.000 0.978 106 L CB -2.467 39.442 42.059 -0.250 0.000 1.963 106 L HN 0.697 nan 8.230 nan 0.000 0.970 107 G N -0.817 107.796 108.800 -0.311 0.000 2.153 107 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 107 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 107 G C 0.517 175.132 174.900 -0.474 0.000 0.994 107 G CA 0.728 45.629 45.100 -0.332 0.000 0.698 107 G HN 1.056 nan 8.290 nan 0.000 0.521 108 V N -3.065 116.489 119.914 -0.600 0.000 3.485 108 V HA 0.659 4.779 4.120 -0.000 0.000 0.280 108 V C 0.869 176.597 176.094 -0.610 0.000 1.495 108 V CA 1.240 63.033 62.300 -0.844 0.000 1.018 108 V CB 0.314 31.188 31.823 -1.583 0.000 0.818 108 V HN 1.432 nan 8.190 nan 0.000 0.436 109 S N 1.120 116.594 115.700 -0.378 0.000 2.709 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.302 109 S C -0.715 173.826 174.600 -0.098 0.000 1.127 109 S CA -0.052 58.056 58.200 -0.153 0.000 0.905 109 S CB 2.072 65.217 63.200 -0.092 0.000 1.151 109 S HN 0.536 nan 8.310 nan 0.000 0.510 110 D N -0.169 120.213 120.400 -0.030 0.000 2.451 110 D HA 0.330 4.970 4.640 -0.000 0.000 0.259 110 D C 1.089 177.409 176.300 0.033 0.000 1.201 110 D CA -0.446 53.552 54.000 -0.003 0.000 1.028 110 D CB -0.668 40.142 40.800 0.016 0.000 1.095 110 D HN 0.414 nan 8.370 nan 0.000 0.539 111 T N -0.647 113.943 114.554 0.059 0.000 2.759 111 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 111 T C 1.419 176.239 174.700 0.200 0.000 1.042 111 T CA 1.094 63.264 62.100 0.116 0.000 1.140 111 T CB -0.132 68.778 68.868 0.070 0.000 0.864 111 T HN 0.332 nan 8.240 nan 0.000 0.455 112 K N 0.468 120.954 120.400 0.144 0.000 2.439 112 K HA 0.110 4.430 4.320 -0.000 0.000 0.197 112 K C 1.672 178.420 176.600 0.247 0.000 1.041 112 K CA 0.729 57.120 56.287 0.174 0.000 0.970 112 K CB -0.402 32.154 32.500 0.094 0.000 0.773 112 K HN 0.526 nan 8.250 nan 0.000 0.479 113 G N 0.576 109.452 108.800 0.127 0.000 2.130 113 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 113 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 113 G C 0.051 174.919 174.900 -0.052 0.000 0.999 113 G CA 0.159 45.173 45.100 -0.144 0.000 0.686 113 G HN 0.564 nan 8.290 nan 0.000 0.515 114 A N -0.841 121.993 122.820 0.023 0.000 2.356 114 A HA 1.119 5.439 4.320 -0.000 0.000 0.323 114 A C 0.564 178.220 177.584 0.121 0.000 1.119 114 A CA 0.188 52.260 52.037 0.059 0.000 0.790 114 A CB 1.975 20.996 19.000 0.035 0.000 1.273 114 A HN 2.073 nan 8.150 nan 0.000 0.452 115 G N -0.814 108.105 108.800 0.199 0.000 2.441 115 G HA2 0.455 4.415 3.960 -0.000 0.000 0.294 115 G HA3 0.455 4.415 3.960 -0.000 0.000 0.294 115 G C -1.638 173.461 174.900 0.331 0.000 1.393 115 G CA -0.667 44.610 45.100 0.296 0.000 0.796 115 G HN 0.994 nan 8.290 nan 0.000 0.494 116 H N -0.110 119.113 119.070 0.255 0.000 2.690 116 H HA 0.614 5.170 4.556 -0.000 0.000 0.280 116 H C -0.781 174.717 175.328 0.283 0.000 1.138 116 H CA -0.798 55.335 56.048 0.143 0.000 1.241 116 H CB 0.148 29.959 29.762 0.081 0.000 1.394 116 H HN 0.610 nan 8.280 nan 0.000 0.489 117 F N 1.777 121.795 119.950 0.115 0.000 2.793 117 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 117 F C -2.596 173.204 175.800 -0.001 0.000 1.147 117 F CA -1.128 56.874 58.000 0.003 0.000 0.930 117 F CB 0.336 39.360 39.000 0.040 0.000 1.277 117 F HN 0.018 nan 8.300 nan 0.000 0.443 118 V N 1.436 121.314 119.914 -0.060 0.000 2.588 118 V HA 0.989 5.109 4.120 -0.000 0.000 0.304 118 V C 0.000 176.130 176.094 0.060 0.000 1.042 118 V CA 0.072 62.299 62.300 -0.122 0.000 0.877 118 V CB 1.297 33.058 31.823 -0.103 0.000 0.996 118 V HN 1.431 nan 8.190 nan 0.000 0.425 119 G N 2.476 111.336 108.800 0.099 0.000 2.608 119 G HA2 0.591 4.551 3.960 -0.000 0.000 0.291 119 G HA3 0.591 4.551 3.960 -0.000 0.000 0.291 119 G C -1.975 173.013 174.900 0.146 0.000 1.425 119 G CA -0.492 44.696 45.100 0.146 0.000 0.787 119 G HN 0.518 nan 8.290 nan 0.000 0.484 120 V N 1.340 121.374 119.914 0.199 0.000 2.350 120 V HA 0.421 4.541 4.120 -0.000 0.000 0.285 120 V C 0.014 176.037 176.094 -0.118 0.000 1.014 120 V CA -0.686 61.663 62.300 0.082 0.000 0.831 120 V CB 0.741 32.720 31.823 0.259 0.000 1.000 120 V HN 0.898 nan 8.190 nan 0.000 0.433 121 E N 4.014 124.066 120.200 -0.246 0.000 2.242 121 E HA 0.617 4.967 4.350 -0.000 0.000 0.275 121 E C -1.484 174.755 176.600 -0.601 0.000 1.002 121 E CA -0.680 55.560 56.400 -0.266 0.000 0.841 121 E CB 1.478 31.122 29.700 -0.093 0.000 1.109 121 E HN 0.429 nan 8.360 nan 0.000 0.394 122 F N 1.733 121.647 119.950 -0.060 0.000 2.363 122 F HA 0.215 4.742 4.527 -0.000 0.000 0.366 122 F C -0.165 175.651 175.800 0.028 0.000 1.083 122 F CA -0.918 57.036 58.000 -0.078 0.000 1.176 122 F CB 1.022 39.916 39.000 -0.176 0.000 1.432 122 F HN 0.441 nan 8.300 nan 0.000 0.482 123 D N 1.742 122.132 120.400 -0.017 0.000 2.316 123 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 123 D C 0.982 177.319 176.300 0.061 0.000 1.171 123 D CA 0.228 54.169 54.000 -0.099 0.000 0.856 123 D CB 1.408 41.862 40.800 -0.576 0.000 1.090 123 D HN 0.542 nan 8.370 nan 0.000 0.476 124 T N 1.123 115.792 114.554 0.192 0.000 3.176 124 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 124 T C -0.081 174.777 174.700 0.263 0.000 1.021 124 T CA -0.428 61.803 62.100 0.218 0.000 0.905 124 T CB -0.290 68.707 68.868 0.215 0.000 1.057 124 T HN 0.330 nan 8.240 nan 0.000 0.558 125 Y N 0.586 120.973 120.300 0.145 0.000 2.482 125 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 125 Y C -0.973 175.041 175.900 0.190 0.000 1.091 125 Y CA -1.237 56.951 58.100 0.146 0.000 1.027 125 Y CB 2.111 40.644 38.460 0.121 0.000 1.306 125 Y HN 0.019 nan 8.280 nan 0.000 0.446 126 S N 4.712 120.156 115.700 -0.427 0.000 2.411 126 S HA 0.348 4.818 4.470 -0.000 0.000 0.304 126 S C -1.088 173.486 174.600 -0.043 0.000 1.098 126 S CA -0.461 57.657 58.200 -0.136 0.000 1.068 126 S CB -0.817 62.284 63.200 -0.166 0.000 1.032 126 S HN 0.645 nan 8.310 nan 0.000 0.511 127 N N 2.565 121.408 118.700 0.239 0.000 2.414 127 N HA 0.168 4.908 4.740 -0.000 0.000 0.256 127 N C 1.065 176.612 175.510 0.062 0.000 1.029 127 N CA -0.293 52.885 53.050 0.213 0.000 0.948 127 N CB 1.508 40.139 38.487 0.241 0.000 1.102 127 N HN 0.586 nan 8.380 nan 0.000 0.496 128 S N 1.499 117.201 115.700 0.003 0.000 2.453 128 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 128 S C 1.433 175.993 174.600 -0.067 0.000 1.005 128 S CA 0.536 58.723 58.200 -0.022 0.000 0.949 128 S CB -0.177 63.011 63.200 -0.021 0.000 0.774 128 S HN 0.706 nan 8.310 nan 0.000 0.510 129 E N 0.542 120.625 120.200 -0.195 0.000 2.347 129 E HA -0.151 4.199 4.350 -0.000 0.000 0.196 129 E C 0.192 176.649 176.600 -0.239 0.000 1.008 129 E CA 0.806 57.029 56.400 -0.295 0.000 0.852 129 E CB -0.441 28.960 29.700 -0.497 0.000 0.783 129 E HN 0.738 nan 8.360 nan 0.000 0.505 130 Y N 0.949 121.283 120.300 0.057 0.000 2.660 130 Y HA 0.314 4.864 4.550 -0.000 0.000 0.254 130 Y C 0.086 176.011 175.900 0.042 0.000 1.176 130 Y CA -1.284 56.849 58.100 0.055 0.000 1.195 130 Y CB -0.186 38.321 38.460 0.078 0.000 1.190 130 Y HN -0.085 nan 8.280 nan 0.000 0.535 131 N N 0.924 119.699 118.700 0.126 0.000 2.708 131 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 131 N C -0.906 174.630 175.510 0.043 0.000 1.097 131 N CA 1.067 54.156 53.050 0.065 0.000 0.710 131 N CB -0.774 37.747 38.487 0.055 0.000 1.032 131 N HN 0.391 nan 8.380 nan 0.000 0.551 132 D N 0.781 121.220 120.400 0.066 0.000 2.400 132 D HA 0.190 4.830 4.640 -0.000 0.000 0.238 132 D C -1.705 174.520 176.300 -0.125 0.000 1.157 132 D CA -0.530 53.462 54.000 -0.014 0.000 0.889 132 D CB 0.417 41.285 40.800 0.115 0.000 1.199 132 D HN 0.132 nan 8.370 nan 0.000 0.436 133 P HA 0.104 nan 4.420 nan 0.000 0.272 133 P C -1.805 175.427 177.300 -0.114 0.000 1.240 133 P CA -0.898 62.068 63.100 -0.224 0.000 0.791 133 P CB 0.188 31.688 31.700 -0.332 0.000 0.978 134 P HA -0.087 nan 4.420 nan 0.000 0.225 134 P C 0.342 177.643 177.300 0.001 0.000 1.148 134 P CA 1.384 64.466 63.100 -0.029 0.000 0.779 134 P CB -0.017 31.670 31.700 -0.021 0.000 0.780 135 T N -3.865 110.721 114.554 0.054 0.000 2.807 135 T HA 0.347 4.697 4.350 -0.000 0.000 0.277 135 T C -0.227 174.638 174.700 0.274 0.000 1.006 135 T CA -0.871 61.295 62.100 0.110 0.000 1.006 135 T CB 0.868 69.792 68.868 0.094 0.000 1.274 135 T HN -0.272 nan 8.240 nan 0.000 0.569 136 D N 1.843 122.383 120.400 0.233 0.000 2.400 136 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 136 D C 0.251 176.830 176.300 0.465 0.000 1.157 136 D CA 0.760 54.938 54.000 0.296 0.000 0.889 136 D CB 0.164 41.057 40.800 0.155 0.000 1.199 136 D HN 0.837 nan 8.370 nan 0.000 0.436 137 H N -2.966 116.341 119.070 0.394 0.000 2.987 137 H HA 0.413 4.969 4.556 -0.000 0.000 0.316 137 H C -1.636 173.856 175.328 0.272 0.000 1.380 137 H CA -0.906 55.355 56.048 0.355 0.000 1.160 137 H CB -0.028 29.850 29.762 0.193 0.000 1.865 137 H HN 0.082 nan 8.280 nan 0.000 0.521 138 V N 0.643 120.651 119.914 0.157 0.000 2.483 138 V HA 0.699 4.819 4.120 -0.000 0.000 0.295 138 V C 0.604 176.681 176.094 -0.029 0.000 1.035 138 V CA 0.159 62.354 62.300 -0.176 0.000 0.896 138 V CB 1.425 33.065 31.823 -0.305 0.000 0.986 138 V HN 1.033 nan 8.190 nan 0.000 0.447 139 G N 3.857 112.592 108.800 -0.108 0.000 2.619 139 G HA2 0.692 4.652 3.960 -0.000 0.000 0.296 139 G HA3 0.692 4.652 3.960 -0.000 0.000 0.296 139 G C -1.426 173.456 174.900 -0.031 0.000 1.334 139 G CA -0.603 44.505 45.100 0.014 0.000 0.934 139 G HN 0.403 nan 8.290 nan 0.000 0.476 140 I N 1.911 122.489 120.570 0.012 0.000 2.330 140 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 140 I C -0.964 175.160 176.117 0.010 0.000 1.001 140 I CA -0.807 60.507 61.300 0.023 0.000 1.193 140 I CB 1.320 39.342 38.000 0.036 0.000 1.345 140 I HN 0.293 nan 8.210 nan 0.000 0.461 141 D N 6.023 126.425 120.400 0.003 0.000 2.256 141 D HA 0.443 5.083 4.640 -0.000 0.000 0.246 141 D C -0.373 175.805 176.300 -0.203 0.000 1.042 141 D CA -0.253 53.711 54.000 -0.061 0.000 0.841 141 D CB 2.998 43.822 40.800 0.040 0.000 1.223 141 D HN 0.071 nan 8.370 nan 0.000 0.470 142 V N 3.668 123.423 119.914 -0.266 0.000 2.327 142 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 142 V C 0.050 175.900 176.094 -0.408 0.000 1.019 142 V CA -0.823 61.291 62.300 -0.309 0.000 0.814 142 V CB 0.295 32.026 31.823 -0.153 0.000 1.040 142 V HN 0.566 nan 8.190 nan 0.000 0.440 143 N N 1.583 119.824 118.700 -0.765 0.000 2.741 143 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 143 N C -0.031 175.259 175.510 -0.367 0.000 1.115 143 N CA 1.536 54.221 53.050 -0.609 0.000 0.724 143 N CB -0.732 37.608 38.487 -0.246 0.000 1.090 143 N HN 0.833 nan 8.380 nan 0.000 0.558 144 S N -1.429 114.033 115.700 -0.397 0.000 2.578 144 S HA 0.357 4.827 4.470 -0.000 0.000 0.285 144 S C 0.495 175.105 174.600 0.017 0.000 1.126 144 S CA -0.188 57.971 58.200 -0.068 0.000 0.878 144 S CB 1.054 64.213 63.200 -0.068 0.000 1.091 144 S HN 0.312 nan 8.310 nan 0.000 0.450 145 V N 0.219 120.128 119.914 -0.008 0.000 3.573 145 V HA 0.364 4.484 4.120 -0.000 0.000 0.270 145 V C 0.628 176.696 176.094 -0.043 0.000 1.221 145 V CA 0.823 63.081 62.300 -0.069 0.000 1.163 145 V CB -0.425 31.200 31.823 -0.330 0.000 0.847 145 V HN 0.767 nan 8.190 nan 0.000 0.468 146 D N 2.060 122.455 120.400 -0.009 0.000 2.522 146 D HA 0.186 4.826 4.640 -0.000 0.000 0.218 146 D C 0.172 176.492 176.300 0.034 0.000 1.149 146 D CA 0.185 54.224 54.000 0.064 0.000 0.981 146 D CB 0.488 41.337 40.800 0.080 0.000 1.041 146 D HN 0.407 nan 8.370 nan 0.000 0.518 147 S N 1.403 117.134 115.700 0.051 0.000 2.599 147 S HA -0.064 4.406 4.470 -0.000 0.000 0.303 147 S C 1.881 176.491 174.600 0.016 0.000 1.267 147 S CA -0.562 57.660 58.200 0.037 0.000 1.055 147 S CB 1.467 64.711 63.200 0.074 0.000 0.790 147 S HN 0.345 nan 8.310 nan 0.000 0.500 148 V N 2.964 122.878 119.914 0.000 0.000 2.515 148 V HA -0.011 4.109 4.120 -0.000 0.000 0.250 148 V C 1.001 177.100 176.094 0.009 0.000 1.058 148 V CA 1.601 63.898 62.300 -0.004 0.000 1.064 148 V CB -0.499 31.317 31.823 -0.012 0.000 0.675 148 V HN 0.796 nan 8.190 nan 0.000 0.461 149 K N -0.611 119.800 120.400 0.019 0.000 2.578 149 K HA 0.448 4.768 4.320 -0.000 0.000 0.269 149 K C -1.021 175.604 176.600 0.042 0.000 0.941 149 K CA -0.141 56.160 56.287 0.025 0.000 0.847 149 K CB 2.238 34.752 32.500 0.024 0.000 1.397 149 K HN 0.182 nan 8.250 nan 0.000 0.422 150 T N -1.365 113.216 114.554 0.046 0.000 2.864 150 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 150 T C -1.513 173.237 174.700 0.083 0.000 1.166 150 T CA -0.759 61.391 62.100 0.084 0.000 1.007 150 T CB 1.727 70.642 68.868 0.080 0.000 1.219 150 T HN 0.342 nan 8.240 nan 0.000 0.506 151 V N 1.539 121.533 119.914 0.133 0.000 2.808 151 V HA 0.654 4.774 4.120 -0.000 0.000 0.308 151 V C -2.910 173.318 176.094 0.224 0.000 1.099 151 V CA -2.438 59.944 62.300 0.138 0.000 0.920 151 V CB 2.296 34.187 31.823 0.113 0.000 1.014 151 V HN 0.886 nan 8.190 nan 0.000 0.425 152 P HA 0.192 nan 4.420 nan 0.000 0.264 152 P C -1.503 176.013 177.300 0.360 0.000 1.193 152 P CA 0.559 63.807 63.100 0.246 0.000 0.763 152 P CB 0.248 32.042 31.700 0.156 0.000 0.810 153 W N 3.718 125.112 121.300 0.157 0.000 3.039 153 W HA 0.561 5.221 4.660 -0.000 0.000 0.354 153 W C -1.587 175.015 176.519 0.138 0.000 1.206 153 W CA -0.494 56.943 57.345 0.154 0.000 1.134 153 W CB 1.361 30.938 29.460 0.195 0.000 1.493 153 W HN 0.189 nan 8.180 nan 0.000 0.591 154 N N 1.378 119.625 118.700 -0.755 0.000 2.519 154 N HA 0.277 5.017 4.740 -0.000 0.000 0.291 154 N C -2.014 172.802 175.510 -1.157 0.000 1.107 154 N CA -0.280 52.373 53.050 -0.660 0.000 0.904 154 N CB 2.032 40.312 38.487 -0.346 0.000 1.500 154 N HN 0.287 nan 8.380 nan 0.000 0.510 155 S N 2.914 118.134 115.700 -0.800 0.000 2.416 155 S HA 0.344 4.814 4.470 -0.000 0.000 0.287 155 S C -0.517 173.916 174.600 -0.279 0.000 1.139 155 S CA -0.477 57.355 58.200 -0.612 0.000 1.058 155 S CB -0.154 62.945 63.200 -0.168 0.000 0.967 155 S HN 0.360 nan 8.310 nan 0.000 0.495 156 V N 5.626 125.404 119.914 -0.228 0.000 2.385 156 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 156 V C 0.744 176.814 176.094 -0.040 0.000 1.043 156 V CA -0.630 61.602 62.300 -0.113 0.000 0.906 156 V CB 1.198 32.961 31.823 -0.100 0.000 0.995 156 V HN 0.898 nan 8.190 nan 0.000 0.467 157 S N 4.421 120.106 115.700 -0.025 0.000 2.544 157 S HA 0.369 4.838 4.470 -0.000 0.000 0.290 157 S C 1.422 176.024 174.600 0.003 0.000 1.276 157 S CA 0.818 59.017 58.200 -0.002 0.000 1.075 157 S CB -0.088 63.110 63.200 -0.003 0.000 0.849 157 S HN 1.793 nan 8.310 nan 0.000 0.494 158 G N 3.020 111.829 108.800 0.016 0.000 2.205 158 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.261 158 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.261 158 G C 0.262 175.169 174.900 0.013 0.000 0.980 158 G CA 0.158 45.267 45.100 0.015 0.000 0.632 158 G HN 1.464 nan 8.290 nan 0.000 0.533 159 A N 0.064 122.889 122.820 0.009 0.000 2.354 159 A HA 0.709 5.029 4.320 -0.000 0.000 0.269 159 A C 0.452 178.028 177.584 -0.013 0.000 1.109 159 A CA 0.105 52.139 52.037 -0.006 0.000 0.800 159 A CB 1.222 20.210 19.000 -0.019 0.000 1.045 159 A HN 1.087 nan 8.150 nan 0.000 0.489 160 V N 3.469 123.361 119.914 -0.037 0.000 2.461 160 V HA 0.288 4.408 4.120 -0.000 0.000 0.275 160 V C 0.022 176.018 176.094 -0.163 0.000 1.047 160 V CA -0.170 62.083 62.300 -0.079 0.000 0.955 160 V CB 1.088 32.883 31.823 -0.047 0.000 0.988 160 V HN 0.593 nan 8.190 nan 0.000 0.471 161 V N 5.967 125.658 119.914 -0.372 0.000 2.459 161 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 161 V C 0.042 175.789 176.094 -0.578 0.000 1.029 161 V CA -0.987 60.997 62.300 -0.528 0.000 0.874 161 V CB 1.710 32.983 31.823 -0.918 0.000 0.985 161 V HN 0.788 nan 8.190 nan 0.000 0.438 162 K N 3.284 123.476 120.400 -0.348 0.000 2.206 162 K HA 0.771 5.091 4.320 -0.000 0.000 0.264 162 K C -1.310 175.093 176.600 -0.329 0.000 0.967 162 K CA -0.619 55.495 56.287 -0.288 0.000 0.844 162 K CB 2.294 34.699 32.500 -0.158 0.000 1.099 162 K HN 0.446 nan 8.250 nan 0.000 0.441 163 V N 1.957 121.583 119.914 -0.479 0.000 2.604 163 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 163 V C -0.461 175.344 176.094 -0.481 0.000 1.043 163 V CA -0.763 61.218 62.300 -0.532 0.000 0.888 163 V CB 2.131 33.440 31.823 -0.858 0.000 0.995 163 V HN 0.775 nan 8.190 nan 0.000 0.429 164 T N 3.605 118.020 114.554 -0.231 0.000 2.812 164 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 164 T C -0.679 174.009 174.700 -0.019 0.000 0.990 164 T CA -0.419 61.610 62.100 -0.119 0.000 0.960 164 T CB 1.658 70.487 68.868 -0.064 0.000 0.948 164 T HN 0.383 nan 8.240 nan 0.000 0.438 165 V N 4.684 124.635 119.914 0.062 0.000 2.588 165 V HA 0.593 4.713 4.120 -0.000 0.000 0.304 165 V C -0.541 175.649 176.094 0.159 0.000 1.042 165 V CA -0.831 61.581 62.300 0.185 0.000 0.877 165 V CB 1.822 33.887 31.823 0.404 0.000 0.996 165 V HN 0.807 nan 8.190 nan 0.000 0.425 166 I N 4.438 125.052 120.570 0.073 0.000 2.466 166 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 166 I C -1.534 174.493 176.117 -0.151 0.000 1.026 166 I CA -0.757 60.511 61.300 -0.054 0.000 1.078 166 I CB 2.026 39.986 38.000 -0.065 0.000 1.249 166 I HN 0.621 nan 8.210 nan 0.000 0.429 167 Y N 5.344 125.293 120.300 -0.584 0.000 2.334 167 Y HA 0.371 4.921 4.550 -0.000 0.000 0.336 167 Y C -0.693 174.980 175.900 -0.378 0.000 0.960 167 Y CA -0.975 56.755 58.100 -0.617 0.000 1.164 167 Y CB 1.303 39.003 38.460 -1.266 0.000 1.155 167 Y HN 0.532 nan 8.280 nan 0.000 0.478 168 D N 3.180 123.104 120.400 -0.794 0.000 2.412 168 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 168 D C 0.848 176.696 176.300 -0.754 0.000 1.093 168 D CA 0.098 53.769 54.000 -0.547 0.000 0.850 168 D CB 1.238 41.837 40.800 -0.335 0.000 1.046 168 D HN 0.550 nan 8.370 nan 0.000 0.507 169 S N 2.272 117.680 115.700 -0.487 0.000 2.382 169 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 169 S C 2.009 176.512 174.600 -0.163 0.000 1.027 169 S CA 1.261 59.306 58.200 -0.258 0.000 0.991 169 S CB -0.371 62.863 63.200 0.057 0.000 0.823 169 S HN 0.372 nan 8.310 nan 0.000 0.469 170 S N 1.882 117.499 115.700 -0.139 0.000 2.359 170 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 170 S C 2.055 176.593 174.600 -0.103 0.000 1.035 170 S CA 2.214 60.360 58.200 -0.090 0.000 1.018 170 S CB -1.130 62.024 63.200 -0.076 0.000 0.876 170 S HN 0.926 nan 8.310 nan 0.000 0.448 171 T N -1.812 112.651 114.554 -0.153 0.000 3.086 171 T HA 0.310 4.660 4.350 -0.000 0.000 0.250 171 T C 0.498 175.110 174.700 -0.145 0.000 1.074 171 T CA 0.191 62.214 62.100 -0.129 0.000 0.988 171 T CB -0.403 68.390 68.868 -0.125 0.000 0.988 171 T HN 0.537 nan 8.240 nan 0.000 0.530 172 K N 0.997 121.257 120.400 -0.234 0.000 3.069 172 K HA -0.130 4.190 4.320 -0.000 0.000 0.267 172 K C -0.610 175.898 176.600 -0.153 0.000 1.082 172 K CA 0.709 56.893 56.287 -0.172 0.000 0.782 172 K CB -2.482 30.036 32.500 0.029 0.000 1.230 172 K HN 0.444 nan 8.250 nan 0.000 0.488 173 T N 1.254 115.613 114.554 -0.325 0.000 2.799 173 T HA 0.418 4.768 4.350 -0.000 0.000 0.286 173 T C -0.325 174.303 174.700 -0.120 0.000 0.973 173 T CA -0.632 61.376 62.100 -0.154 0.000 1.035 173 T CB 1.139 69.927 68.868 -0.134 0.000 0.932 173 T HN 0.185 nan 8.240 nan 0.000 0.469 174 L N 4.846 126.134 121.223 0.108 0.000 2.295 174 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 174 L C 0.064 177.001 176.870 0.112 0.000 1.018 174 L CA -0.179 54.787 54.840 0.209 0.000 0.841 174 L CB 0.650 42.891 42.059 0.303 0.000 1.218 174 L HN 0.676 nan 8.230 nan 0.000 0.424 175 S N 3.939 119.681 115.700 0.070 0.000 2.509 175 S HA 0.907 5.377 4.470 -0.000 0.000 0.297 175 S C -0.593 174.058 174.600 0.085 0.000 1.118 175 S CA -0.724 57.510 58.200 0.056 0.000 1.074 175 S CB 1.897 65.105 63.200 0.013 0.000 1.038 175 S HN 0.341 nan 8.310 nan 0.000 0.498 176 V N 1.160 121.122 119.914 0.080 0.000 2.735 176 V HA 0.887 5.007 4.120 -0.000 0.000 0.310 176 V C -0.168 175.959 176.094 0.055 0.000 1.061 176 V CA -0.749 61.606 62.300 0.091 0.000 0.913 176 V CB 1.651 33.545 31.823 0.119 0.000 1.005 176 V HN 1.262 nan 8.190 nan 0.000 0.428 177 A N 3.607 126.450 122.820 0.038 0.000 2.353 177 A HA 0.874 5.194 4.320 -0.000 0.000 0.299 177 A C -1.127 176.460 177.584 0.005 0.000 1.089 177 A CA -0.523 51.526 52.037 0.021 0.000 0.736 177 A CB 1.653 20.657 19.000 0.005 0.000 1.195 177 A HN 0.727 nan 8.150 nan 0.000 0.447 178 V N 1.999 121.928 119.914 0.025 0.000 2.448 178 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 178 V C 0.114 176.249 176.094 0.069 0.000 1.025 178 V CA -0.446 61.864 62.300 0.017 0.000 0.859 178 V CB 1.840 33.658 31.823 -0.008 0.000 0.988 178 V HN 0.854 nan 8.190 nan 0.000 0.431 179 T N 4.937 119.505 114.554 0.024 0.000 2.747 179 T HA 0.277 4.627 4.350 -0.000 0.000 0.301 179 T C 0.302 175.058 174.700 0.093 0.000 0.952 179 T CA -0.260 61.866 62.100 0.044 0.000 0.983 179 T CB -0.134 68.724 68.868 -0.017 0.000 0.930 179 T HN 0.591 nan 8.240 nan 0.000 0.494 180 N N 2.163 120.955 118.700 0.153 0.000 2.381 180 N HA 0.036 4.776 4.740 -0.000 0.000 0.254 180 N C 1.134 176.673 175.510 0.049 0.000 1.264 180 N CA -0.259 52.876 53.050 0.142 0.000 0.942 180 N CB 0.975 39.547 38.487 0.143 0.000 1.190 180 N HN 0.598 nan 8.380 nan 0.000 0.495 181 D N 0.025 120.434 120.400 0.014 0.000 2.149 181 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 181 D C 1.292 177.591 176.300 -0.003 0.000 0.972 181 D CA 1.181 55.177 54.000 -0.007 0.000 0.835 181 D CB -0.058 40.726 40.800 -0.027 0.000 0.966 181 D HN 0.699 nan 8.370 nan 0.000 0.476 182 N N -1.645 117.055 118.700 -0.000 0.000 2.571 182 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 182 N C 1.380 176.898 175.510 0.013 0.000 1.154 182 N CA 0.654 53.706 53.050 0.003 0.000 0.907 182 N CB 0.402 38.891 38.487 0.002 0.000 0.977 182 N HN 0.241 nan 8.380 nan 0.000 0.449 183 G N 0.379 109.191 108.800 0.020 0.000 2.279 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 183 G C -0.393 174.528 174.900 0.035 0.000 1.015 183 G CA 0.141 45.254 45.100 0.022 0.000 0.621 183 G HN 0.445 nan 8.290 nan 0.000 0.506 184 D N 1.361 121.789 120.400 0.047 0.000 2.400 184 D HA 0.473 5.113 4.640 -0.000 0.000 0.238 184 D C 0.849 177.201 176.300 0.087 0.000 1.157 184 D CA 0.698 54.735 54.000 0.063 0.000 0.889 184 D CB 0.822 41.665 40.800 0.072 0.000 1.199 184 D HN 0.779 nan 8.370 nan 0.000 0.436 185 I N -2.244 118.376 120.570 0.084 0.000 2.562 185 I HA 0.532 4.702 4.170 -0.000 0.000 0.301 185 I C -0.096 176.090 176.117 0.116 0.000 1.003 185 I CA -0.549 60.807 61.300 0.093 0.000 1.127 185 I CB 1.993 40.026 38.000 0.056 0.000 1.304 185 I HN -0.028 nan 8.210 nan 0.000 0.446 186 T N 3.138 117.774 114.554 0.138 0.000 2.863 186 T HA 0.780 5.130 4.350 -0.000 0.000 0.285 186 T C -0.210 174.540 174.700 0.083 0.000 1.009 186 T CA -0.590 61.595 62.100 0.142 0.000 0.989 186 T CB 1.644 70.653 68.868 0.234 0.000 1.004 186 T HN 0.964 nan 8.240 nan 0.000 0.455 187 T N 0.019 114.615 114.554 0.070 0.000 2.906 187 T HA 0.843 5.193 4.350 -0.000 0.000 0.295 187 T C -0.927 173.801 174.700 0.047 0.000 1.075 187 T CA -0.876 61.254 62.100 0.049 0.000 1.005 187 T CB 1.634 70.526 68.868 0.041 0.000 1.136 187 T HN 0.689 nan 8.240 nan 0.000 0.498 188 I N 0.649 121.243 120.570 0.040 0.000 2.743 188 I HA 0.669 4.838 4.170 -0.000 0.000 0.292 188 I C -1.692 174.450 176.117 0.042 0.000 1.343 188 I CA -0.771 60.552 61.300 0.038 0.000 1.038 188 I CB 1.617 39.635 38.000 0.030 0.000 1.311 188 I HN 1.215 nan 8.210 nan 0.000 0.426 189 A N 5.393 128.236 122.820 0.038 0.000 2.475 189 A HA 0.895 5.215 4.320 -0.000 0.000 0.301 189 A C -1.416 176.191 177.584 0.038 0.000 1.059 189 A CA -0.449 51.611 52.037 0.040 0.000 0.710 189 A CB 2.082 21.096 19.000 0.023 0.000 1.288 189 A HN 0.607 nan 8.150 nan 0.000 0.408 190 Q N 0.611 120.441 119.800 0.049 0.000 2.352 190 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 190 Q C -1.909 174.126 176.000 0.059 0.000 1.006 190 Q CA -0.399 55.431 55.803 0.046 0.000 0.880 190 Q CB 2.034 30.801 28.738 0.048 0.000 1.392 190 Q HN 0.734 nan 8.270 nan 0.000 0.401 191 V N 3.906 123.843 119.914 0.038 0.000 2.479 191 V HA 0.424 4.544 4.120 -0.000 0.000 0.281 191 V C -0.480 175.655 176.094 0.069 0.000 1.031 191 V CA 0.004 62.330 62.300 0.043 0.000 1.038 191 V CB 0.908 32.739 31.823 0.014 0.000 0.981 191 V HN 0.604 nan 8.190 nan 0.000 0.478 192 V N 4.387 124.382 119.914 0.135 0.000 2.524 192 V HA 0.304 4.424 4.120 -0.000 0.000 0.297 192 V C -0.355 175.831 176.094 0.154 0.000 1.035 192 V CA -0.787 61.584 62.300 0.118 0.000 0.867 192 V CB 1.999 33.890 31.823 0.113 0.000 1.004 192 V HN 0.824 nan 8.190 nan 0.000 0.426 193 D N 4.513 124.951 120.400 0.063 0.000 2.435 193 D HA 0.248 4.888 4.640 -0.000 0.000 0.230 193 D C 1.154 177.445 176.300 -0.015 0.000 1.215 193 D CA -0.028 53.994 54.000 0.036 0.000 0.947 193 D CB 0.990 41.775 40.800 -0.025 0.000 1.048 193 D HN 0.493 nan 8.370 nan 0.000 0.512 194 L N 2.985 124.209 121.223 0.001 0.000 2.131 194 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 194 L C 2.403 179.209 176.870 -0.106 0.000 1.092 194 L CA 0.875 55.686 54.840 -0.048 0.000 0.759 194 L CB -0.298 41.717 42.059 -0.074 0.000 0.903 194 L HN 0.327 nan 8.230 nan 0.000 0.435 195 K N 0.721 120.935 120.400 -0.310 0.000 2.097 195 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 195 K C 2.096 178.337 176.600 -0.597 0.000 1.049 195 K CA 1.391 57.117 56.287 -0.934 0.000 0.933 195 K CB -0.041 31.885 32.500 -0.956 0.000 0.717 195 K HN 0.266 nan 8.250 nan 0.000 0.442 196 A N 0.473 123.112 122.820 -0.301 0.000 2.016 196 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 196 A C 1.618 179.162 177.584 -0.068 0.000 1.162 196 A CA 0.920 52.854 52.037 -0.173 0.000 0.662 196 A CB -0.012 18.912 19.000 -0.126 0.000 0.812 196 A HN 0.112 nan 8.150 nan 0.000 0.450 197 K N -1.017 119.364 120.400 -0.032 0.000 2.334 197 K HA 0.389 4.709 4.320 -0.000 0.000 0.195 197 K C 0.126 176.841 176.600 0.191 0.000 1.045 197 K CA 0.364 56.674 56.287 0.039 0.000 1.004 197 K CB 0.091 32.590 32.500 -0.003 0.000 0.837 197 K HN 0.429 nan 8.250 nan 0.000 0.510 198 L N 1.700 123.030 121.223 0.178 0.000 2.333 198 L HA 0.413 4.753 4.340 -0.000 0.000 0.263 198 L C -2.422 174.710 176.870 0.437 0.000 1.014 198 L CA -2.318 52.663 54.840 0.234 0.000 0.820 198 L CB 2.443 44.553 42.059 0.084 0.000 1.352 198 L HN -0.154 nan 8.230 nan 0.000 0.421 199 P HA 0.131 nan 4.420 nan 0.000 0.274 199 P C -0.228 177.082 177.300 0.015 0.000 1.256 199 P CA -0.297 62.956 63.100 0.254 0.000 0.795 199 P CB 0.895 32.631 31.700 0.061 0.000 1.038 200 E N 0.098 119.908 120.200 -0.651 0.000 2.097 200 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 200 E C 0.474 176.788 176.600 -0.477 0.000 1.000 200 E CA 1.255 56.914 56.400 -1.235 0.000 0.804 200 E CB -0.077 28.933 29.700 -1.150 0.000 0.740 200 E HN 0.360 nan 8.360 nan 0.000 0.454 201 R N 0.938 121.272 120.500 -0.276 0.000 2.393 201 R HA 0.377 4.717 4.340 -0.000 0.000 0.310 201 R C -0.319 175.911 176.300 -0.116 0.000 0.968 201 R CA -0.354 55.659 56.100 -0.145 0.000 0.867 201 R CB 1.923 32.151 30.300 -0.121 0.000 1.124 201 R HN -0.026 nan 8.270 nan 0.000 0.450 202 V N -1.157 118.699 119.914 -0.097 0.000 3.167 202 V HA 0.640 4.760 4.120 -0.000 0.000 0.310 202 V C -0.874 175.122 176.094 -0.164 0.000 1.207 202 V CA -1.173 61.020 62.300 -0.178 0.000 1.059 202 V CB 2.570 34.217 31.823 -0.294 0.000 1.079 202 V HN 0.617 nan 8.190 nan 0.000 0.446 203 K N 0.718 120.949 120.400 -0.282 0.000 2.371 203 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 203 K C -1.918 174.411 176.600 -0.451 0.000 0.934 203 K CA -0.340 55.818 56.287 -0.216 0.000 0.798 203 K CB 2.228 34.606 32.500 -0.204 0.000 1.204 203 K HN 0.603 nan 8.250 nan 0.000 0.427 204 F N 0.319 120.101 119.950 -0.281 0.000 2.458 204 F HA 0.667 5.194 4.527 -0.000 0.000 0.330 204 F C 0.953 176.509 175.800 -0.407 0.000 1.082 204 F CA 0.021 57.794 58.000 -0.378 0.000 0.995 204 F CB 2.167 41.121 39.000 -0.078 0.000 1.170 204 F HN 0.680 nan 8.300 nan 0.000 0.478 205 G N 0.961 109.328 108.800 -0.722 0.000 2.494 205 G HA2 0.569 4.529 3.960 -0.000 0.000 0.308 205 G HA3 0.569 4.529 3.960 -0.000 0.000 0.308 205 G C -2.218 172.059 174.900 -1.038 0.000 1.263 205 G CA -0.717 43.894 45.100 -0.815 0.000 0.840 205 G HN 0.284 nan 8.290 nan 0.000 0.479 206 F N -0.119 119.761 119.950 -0.117 0.000 2.588 206 F HA 0.835 5.362 4.527 -0.000 0.000 0.310 206 F C 0.355 176.201 175.800 0.075 0.000 1.082 206 F CA -0.746 57.251 58.000 -0.006 0.000 0.929 206 F CB 2.699 41.534 39.000 -0.275 0.000 1.254 206 F HN 0.573 nan 8.300 nan 0.000 0.455 207 S N 1.224 116.986 115.700 0.103 0.000 2.541 207 S HA 0.948 5.418 4.470 -0.000 0.000 0.271 207 S C -1.554 172.917 174.600 -0.214 0.000 1.133 207 S CA -0.230 57.881 58.200 -0.148 0.000 0.876 207 S CB 1.619 64.526 63.200 -0.490 0.000 1.105 207 S HN 1.202 nan 8.310 nan 0.000 0.470 208 A N 1.836 124.491 122.820 -0.276 0.000 2.606 208 A HA 0.925 5.245 4.320 -0.000 0.000 0.293 208 A C -0.633 176.719 177.584 -0.386 0.000 1.082 208 A CA -0.263 51.512 52.037 -0.437 0.000 0.685 208 A CB 1.364 19.960 19.000 -0.674 0.000 1.284 208 A HN 1.832 nan 8.150 nan 0.000 0.408 209 S N -0.518 114.944 115.700 -0.397 0.000 2.625 209 S HA 0.937 5.407 4.470 -0.000 0.000 0.271 209 S C -0.186 174.344 174.600 -0.116 0.000 1.161 209 S CA -0.173 57.897 58.200 -0.216 0.000 0.820 209 S CB 1.264 64.361 63.200 -0.172 0.000 1.137 209 S HN 2.290 nan 8.310 nan 0.000 0.470 210 G N 0.002 108.761 108.800 -0.068 0.000 2.733 210 G HA2 0.762 4.722 3.960 -0.000 0.000 0.288 210 G HA3 0.762 4.722 3.960 -0.000 0.000 0.288 210 G C -0.498 174.358 174.900 -0.074 0.000 1.373 210 G CA -0.200 44.876 45.100 -0.041 0.000 0.895 210 G HN 1.477 nan 8.290 nan 0.000 0.479 211 S N -1.131 114.516 115.700 -0.087 0.000 2.894 211 S HA 0.504 4.974 4.470 -0.000 0.000 0.298 211 S C 1.363 175.915 174.600 -0.080 0.000 1.054 211 S CA -0.548 57.602 58.200 -0.085 0.000 0.903 211 S CB 0.599 63.735 63.200 -0.105 0.000 1.356 211 S HN 0.539 nan 8.310 nan 0.000 0.626 212 L N 0.288 121.480 121.223 -0.051 0.000 1.988 212 L HA 0.161 4.501 4.340 -0.000 0.000 0.207 212 L C 2.165 179.052 176.870 0.028 0.000 1.071 212 L CA 2.053 56.883 54.840 -0.018 0.000 0.744 212 L CB -1.013 41.049 42.059 0.004 0.000 0.893 212 L HN 0.935 nan 8.230 nan 0.000 0.433 213 G N -1.505 107.324 108.800 0.049 0.000 2.986 213 G HA2 0.117 4.077 3.960 -0.000 0.000 0.213 213 G HA3 0.117 4.077 3.960 -0.000 0.000 0.213 213 G C 0.584 175.560 174.900 0.126 0.000 1.156 213 G CA 0.404 45.593 45.100 0.148 0.000 0.763 213 G HN 0.461 nan 8.290 nan 0.000 0.547 214 G N 0.535 109.332 108.800 -0.004 0.000 2.468 214 G HA2 0.630 4.590 3.960 -0.000 0.000 0.320 214 G HA3 0.630 4.590 3.960 -0.000 0.000 0.320 214 G C -0.473 174.404 174.900 -0.039 0.000 1.137 214 G CA -0.660 44.425 45.100 -0.026 0.000 0.984 214 G HN 0.248 nan 8.290 nan 0.000 0.462 215 R N 1.374 121.868 120.500 -0.010 0.000 2.707 215 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 215 R C -0.846 175.444 176.300 -0.017 0.000 1.011 215 R CA -0.913 55.147 56.100 -0.067 0.000 0.893 215 R CB 2.474 32.584 30.300 -0.316 0.000 1.233 215 R HN 0.766 nan 8.270 nan 0.000 0.464 216 Q N 1.131 120.882 119.800 -0.082 0.000 2.756 216 Q HA 0.386 4.726 4.340 -0.000 0.000 0.295 216 Q C -1.330 174.464 176.000 -0.343 0.000 0.903 216 Q CA -0.951 54.744 55.803 -0.179 0.000 0.768 216 Q CB 1.095 29.710 28.738 -0.204 0.000 1.472 216 Q HN 0.497 nan 8.270 nan 0.000 0.416 217 I N 1.934 122.347 120.570 -0.262 0.000 2.471 217 I HA 0.216 4.385 4.170 -0.000 0.000 0.286 217 I C -0.685 175.245 176.117 -0.311 0.000 1.079 217 I CA -0.250 60.932 61.300 -0.195 0.000 1.398 217 I CB 0.198 38.156 38.000 -0.071 0.000 1.403 217 I HN 0.506 nan 8.210 nan 0.000 0.530 218 H N 6.711 125.783 119.070 0.003 0.000 2.685 218 H HA 0.571 5.127 4.556 -0.000 0.000 0.307 218 H C -0.849 174.468 175.328 -0.020 0.000 1.017 218 H CA -0.468 55.572 56.048 -0.013 0.000 1.237 218 H CB 0.939 30.674 29.762 -0.046 0.000 1.409 218 H HN 0.393 nan 8.280 nan 0.000 0.488 219 L N 3.865 125.149 121.223 0.101 0.000 2.346 219 L HA 0.478 4.818 4.340 -0.000 0.000 0.274 219 L C -0.602 176.289 176.870 0.035 0.000 1.007 219 L CA -0.963 53.915 54.840 0.063 0.000 0.818 219 L CB 2.016 44.124 42.059 0.081 0.000 1.284 219 L HN 0.519 nan 8.230 nan 0.000 0.424 220 I N 2.772 123.305 120.570 -0.061 0.000 2.359 220 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 220 I C 0.842 177.020 176.117 0.103 0.000 1.018 220 I CA -0.120 61.081 61.300 -0.165 0.000 1.173 220 I CB 1.420 39.071 38.000 -0.581 0.000 1.326 220 I HN 0.721 nan 8.210 nan 0.000 0.462 221 R N 2.983 123.599 120.500 0.193 0.000 2.100 221 R HA 0.080 4.420 4.340 -0.000 0.000 0.220 221 R C 0.447 176.965 176.300 0.362 0.000 1.091 221 R CA 0.609 56.870 56.100 0.268 0.000 0.986 221 R CB 0.267 30.661 30.300 0.157 0.000 0.888 221 R HN 0.758 nan 8.270 nan 0.000 0.444 222 S N -1.867 114.069 115.700 0.392 0.000 2.615 222 S HA 0.494 4.964 4.470 -0.000 0.000 0.269 222 S C -2.125 172.863 174.600 0.647 0.000 1.161 222 S CA -1.007 57.432 58.200 0.398 0.000 0.817 222 S CB 2.050 65.391 63.200 0.236 0.000 1.131 222 S HN 0.270 nan 8.310 nan 0.000 0.467 223 W N 2.073 123.644 121.300 0.451 0.000 3.889 223 W HA 0.588 5.248 4.660 -0.000 0.000 0.310 223 W C -1.355 175.467 176.519 0.506 0.000 1.167 223 W CA -0.332 57.361 57.345 0.580 0.000 1.299 223 W CB 1.215 31.159 29.460 0.806 0.000 1.214 223 W HN 1.182 nan 8.180 nan 0.000 0.451 224 S N 4.540 120.474 115.700 0.390 0.000 2.537 224 S HA 0.908 5.378 4.470 -0.000 0.000 0.301 224 S C -1.367 173.098 174.600 -0.224 0.000 1.092 224 S CA -0.546 57.645 58.200 -0.015 0.000 1.048 224 S CB 2.692 65.897 63.200 0.009 0.000 1.053 224 S HN 0.687 nan 8.310 nan 0.000 0.501 225 F N 0.445 119.871 119.950 -0.872 0.000 2.650 225 F HA 0.645 5.172 4.527 -0.000 0.000 0.310 225 F C -1.495 173.822 175.800 -0.805 0.000 1.112 225 F CA -0.053 57.365 58.000 -0.969 0.000 0.986 225 F CB 1.920 39.852 39.000 -1.779 0.000 1.285 225 F HN 0.751 nan 8.300 nan 0.000 0.440 226 T N 3.369 117.317 114.554 -1.010 0.000 3.172 226 T HA 0.567 4.917 4.350 -0.000 0.000 0.320 226 T C -1.421 172.861 174.700 -0.695 0.000 1.085 226 T CA -0.783 60.953 62.100 -0.607 0.000 1.052 226 T CB 1.406 70.085 68.868 -0.315 0.000 1.107 226 T HN 0.736 nan 8.240 nan 0.000 0.458 227 S N 1.767 117.241 115.700 -0.376 0.000 2.536 227 S HA 0.869 5.339 4.470 -0.000 0.000 0.287 227 S C -0.845 173.772 174.600 0.028 0.000 1.101 227 S CA -0.732 57.398 58.200 -0.118 0.000 0.950 227 S CB 2.084 65.320 63.200 0.060 0.000 1.056 227 S HN 0.503 nan 8.310 nan 0.000 0.481 228 T N 2.990 117.586 114.554 0.071 0.000 2.928 228 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 228 T C -1.369 173.395 174.700 0.107 0.000 1.000 228 T CA -0.461 61.681 62.100 0.070 0.000 0.989 228 T CB 1.185 70.071 68.868 0.031 0.000 1.005 228 T HN 0.734 nan 8.240 nan 0.000 0.442 229 L N 4.740 126.028 121.223 0.109 0.000 2.333 229 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 229 L C -0.838 176.084 176.870 0.088 0.000 1.004 229 L CA -0.616 54.296 54.840 0.121 0.000 0.820 229 L CB 0.753 42.894 42.059 0.138 0.000 1.247 229 L HN 0.645 nan 8.230 nan 0.000 0.416 230 I N 4.141 124.760 120.570 0.082 0.000 2.496 230 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 230 I C 0.377 176.532 176.117 0.064 0.000 1.080 230 I CA -0.019 61.318 61.300 0.062 0.000 1.404 230 I CB 1.126 39.157 38.000 0.052 0.000 1.403 230 I HN 0.763 nan 8.210 nan 0.000 0.539 231 T N 0.988 115.573 114.554 0.051 0.000 3.377 231 T HA 0.417 4.767 4.350 -0.000 0.000 0.270 231 T C -0.152 174.571 174.700 0.039 0.000 1.586 231 T CA -0.581 61.548 62.100 0.048 0.000 1.487 231 T CB 0.243 69.136 68.868 0.041 0.000 0.994 231 T HN 0.762 nan 8.240 nan 0.000 0.689 232 T N 0.000 114.578 114.554 0.039 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658