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 1v6o_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 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 E N 1.482 121.702 120.200 0.033 0.000 2.167 2 E HA 0.575 4.925 4.350 -0.000 0.000 0.284 2 E C -0.650 175.974 176.600 0.041 0.000 1.016 2 E CA 0.059 56.483 56.400 0.039 0.000 0.817 2 E CB 0.788 30.518 29.700 0.051 0.000 1.080 2 E HN 0.416 nan 8.360 nan 0.000 0.397 3 T N 3.563 118.136 114.554 0.031 0.000 2.841 3 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 3 T C -0.940 173.778 174.700 0.030 0.000 0.991 3 T CA -0.564 61.546 62.100 0.017 0.000 0.966 3 T CB 1.445 70.304 68.868 -0.014 0.000 0.962 3 T HN 0.225 nan 8.240 nan 0.000 0.438 4 V N 3.369 123.308 119.914 0.041 0.000 2.495 4 V HA 0.878 4.998 4.120 -0.000 0.000 0.298 4 V C -0.247 175.843 176.094 -0.008 0.000 1.031 4 V CA -0.676 61.675 62.300 0.085 0.000 0.871 4 V CB 1.689 33.631 31.823 0.199 0.000 0.988 4 V HN 1.073 nan 8.190 nan 0.000 0.432 5 S N 4.623 120.305 115.700 -0.031 0.000 2.543 5 S HA 0.866 5.336 4.470 -0.000 0.000 0.273 5 S C -1.172 173.327 174.600 -0.169 0.000 1.152 5 S CA -0.738 57.332 58.200 -0.217 0.000 0.910 5 S CB 1.801 64.868 63.200 -0.220 0.000 1.105 5 S HN 1.056 nan 8.310 nan 0.000 0.465 6 F N -0.004 119.773 119.950 -0.287 0.000 2.664 6 F HA 0.898 5.425 4.527 -0.000 0.000 0.317 6 F C -1.021 174.473 175.800 -0.510 0.000 1.108 6 F CA -1.083 56.647 58.000 -0.451 0.000 0.957 6 F CB 1.215 39.831 39.000 -0.639 0.000 1.365 6 F HN 0.695 nan 8.300 nan 0.000 0.475 7 N N 0.400 118.901 118.700 -0.333 0.000 2.397 7 N HA 0.560 5.300 4.740 -0.000 0.000 0.291 7 N C -2.294 172.945 175.510 -0.453 0.000 1.065 7 N CA -0.475 52.404 53.050 -0.284 0.000 0.884 7 N CB 1.469 39.853 38.487 -0.172 0.000 1.551 7 N HN 0.643 nan 8.380 nan 0.000 0.487 8 F N 2.684 122.655 119.950 0.035 0.000 2.434 8 F HA 0.413 4.940 4.527 -0.000 0.000 0.367 8 F C 1.243 176.916 175.800 -0.213 0.000 1.093 8 F CA -0.829 57.059 58.000 -0.186 0.000 1.085 8 F CB 1.251 39.996 39.000 -0.425 0.000 1.322 8 F HN 0.458 nan 8.300 nan 0.000 0.452 9 N N 1.000 119.704 118.700 0.007 0.000 2.216 9 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 9 N C 0.326 175.830 175.510 -0.010 0.000 1.017 9 N CA 0.839 53.902 53.050 0.021 0.000 0.861 9 N CB 0.285 38.787 38.487 0.025 0.000 0.986 9 N HN 0.533 nan 8.380 nan 0.000 0.428 10 S N -0.709 114.938 115.700 -0.090 0.000 2.533 10 S HA 0.599 5.068 4.470 -0.000 0.000 0.271 10 S C -0.996 173.525 174.600 -0.130 0.000 1.143 10 S CA -0.947 57.230 58.200 -0.038 0.000 0.891 10 S CB 0.863 64.110 63.200 0.079 0.000 1.105 10 S HN -0.041 nan 8.310 nan 0.000 0.468 11 F N 1.567 121.604 119.950 0.146 0.000 2.457 11 F HA 0.847 5.374 4.527 -0.000 0.000 0.330 11 F C 0.938 176.811 175.800 0.121 0.000 1.069 11 F CA -0.379 57.686 58.000 0.109 0.000 1.009 11 F CB 1.830 40.861 39.000 0.053 0.000 1.276 11 F HN 0.901 nan 8.300 nan 0.000 0.492 12 S N -0.930 114.971 115.700 0.336 0.000 2.562 12 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 12 S C -1.358 173.357 174.600 0.191 0.000 1.160 12 S CA -1.181 57.146 58.200 0.211 0.000 0.933 12 S CB 0.915 64.201 63.200 0.144 0.000 1.100 12 S HN 0.616 nan 8.310 nan 0.000 0.468 13 E N 1.083 121.313 120.200 0.049 0.000 2.481 13 E HA 0.369 4.719 4.350 -0.000 0.000 0.263 13 E C 1.311 177.906 176.600 -0.007 0.000 0.992 13 E CA 1.058 57.382 56.400 -0.127 0.000 0.938 13 E CB 0.078 29.624 29.700 -0.258 0.000 0.933 13 E HN 1.368 nan 8.360 nan 0.000 0.453 14 G N 3.132 111.942 108.800 0.018 0.000 2.194 14 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.236 14 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.236 14 G C 0.124 175.085 174.900 0.100 0.000 0.987 14 G CA 0.107 45.236 45.100 0.048 0.000 0.635 14 G HN 0.657 nan 8.290 nan 0.000 0.520 15 N N 1.767 120.565 118.700 0.163 0.000 2.405 15 N HA 0.364 5.104 4.740 -0.000 0.000 0.260 15 N C -0.261 175.329 175.510 0.133 0.000 1.152 15 N CA -1.162 51.981 53.050 0.155 0.000 0.948 15 N CB 1.281 39.884 38.487 0.193 0.000 1.111 15 N HN 0.096 nan 8.380 nan 0.000 0.485 16 P HA -0.143 nan 4.420 nan 0.000 0.221 16 P C 0.552 177.836 177.300 -0.027 0.000 1.145 16 P CA 0.838 63.956 63.100 0.031 0.000 0.795 16 P CB 0.153 31.864 31.700 0.019 0.000 0.775 17 A N -0.718 122.101 122.820 -0.001 0.000 2.235 17 A HA 0.172 4.492 4.320 -0.000 0.000 0.208 17 A C 1.163 178.642 177.584 -0.175 0.000 1.172 17 A CA 0.283 52.268 52.037 -0.087 0.000 0.786 17 A CB -0.745 18.351 19.000 0.160 0.000 0.804 17 A HN 0.207 nan 8.150 nan 0.000 0.479 18 I N -0.634 119.860 120.570 -0.127 0.000 2.647 18 I HA 0.257 4.427 4.170 -0.000 0.000 0.295 18 I C -0.882 175.070 176.117 -0.276 0.000 1.078 18 I CA -0.655 60.495 61.300 -0.250 0.000 1.048 18 I CB 2.323 40.130 38.000 -0.321 0.000 1.239 18 I HN 0.112 nan 8.210 nan 0.000 0.421 19 N N 4.149 122.616 118.700 -0.388 0.000 2.361 19 N HA 0.633 5.373 4.740 -0.000 0.000 0.302 19 N C -1.635 173.602 175.510 -0.455 0.000 1.074 19 N CA -0.601 52.300 53.050 -0.250 0.000 0.850 19 N CB 1.929 40.322 38.487 -0.156 0.000 1.228 19 N HN 0.248 nan 8.380 nan 0.000 0.491 20 F N 1.048 120.967 119.950 -0.051 0.000 2.482 20 F HA 0.401 4.928 4.527 -0.000 0.000 0.331 20 F C 0.117 175.889 175.800 -0.047 0.000 1.115 20 F CA -0.601 57.367 58.000 -0.053 0.000 0.955 20 F CB 1.675 40.644 39.000 -0.052 0.000 1.136 20 F HN 0.159 nan 8.300 nan 0.000 0.452 21 Q N 1.675 121.533 119.800 0.096 0.000 2.347 21 Q HA 0.642 4.982 4.340 -0.000 0.000 0.271 21 Q C 0.163 176.174 176.000 0.020 0.000 1.064 21 Q CA -0.737 55.089 55.803 0.038 0.000 0.800 21 Q CB 2.779 31.516 28.738 -0.003 0.000 1.304 21 Q HN 0.958 nan 8.270 nan 0.000 0.438 22 G N 2.108 110.910 108.800 0.003 0.000 2.542 22 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 22 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 22 G C -0.635 174.259 174.900 -0.009 0.000 1.286 22 G CA -0.280 44.810 45.100 -0.018 0.000 0.904 22 G HN 0.743 nan 8.290 nan 0.000 0.577 23 D N 1.064 121.449 120.400 -0.025 0.000 2.870 23 D HA 0.289 4.928 4.640 -0.000 0.000 0.241 23 D C 1.047 177.340 176.300 -0.011 0.000 1.234 23 D CA 0.231 54.217 54.000 -0.023 0.000 0.844 23 D CB 0.263 41.041 40.800 -0.036 0.000 1.051 23 D HN 0.369 nan 8.370 nan 0.000 0.469 24 V N 0.424 120.350 119.914 0.019 0.000 2.881 24 V HA 0.337 4.457 4.120 -0.000 0.000 0.303 24 V C 0.799 176.905 176.094 0.020 0.000 1.070 24 V CA 0.079 62.413 62.300 0.057 0.000 1.074 24 V CB 1.662 33.598 31.823 0.189 0.000 1.012 24 V HN 0.218 nan 8.190 nan 0.000 0.482 25 T N 2.234 116.799 114.554 0.019 0.000 3.047 25 T HA 0.435 4.785 4.350 -0.000 0.000 0.340 25 T C -1.495 173.204 174.700 -0.001 0.000 1.421 25 T CA -0.401 61.679 62.100 -0.033 0.000 1.090 25 T CB 1.506 70.355 68.868 -0.032 0.000 1.292 25 T HN 0.376 nan 8.240 nan 0.000 0.480 26 V N 5.955 125.855 119.914 -0.023 0.000 2.383 26 V HA 0.460 4.580 4.120 -0.000 0.000 0.275 26 V C 0.654 176.766 176.094 0.030 0.000 1.036 26 V CA -0.701 61.619 62.300 0.033 0.000 0.889 26 V CB 0.955 32.807 31.823 0.048 0.000 0.985 26 V HN 0.793 nan 8.190 nan 0.000 0.459 27 L N 3.666 124.919 121.223 0.050 0.000 2.476 27 L HA 0.195 4.535 4.340 -0.000 0.000 0.255 27 L C 1.693 178.593 176.870 0.051 0.000 1.218 27 L CA -0.048 54.818 54.840 0.044 0.000 0.819 27 L CB 0.713 42.801 42.059 0.050 0.000 1.119 27 L HN 0.814 nan 8.230 nan 0.000 0.485 28 S N -1.093 114.632 115.700 0.040 0.000 2.603 28 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 28 S C 0.843 175.473 174.600 0.051 0.000 0.972 28 S CA 0.725 58.949 58.200 0.040 0.000 0.935 28 S CB -0.941 62.276 63.200 0.029 0.000 0.769 28 S HN 0.864 nan 8.310 nan 0.000 0.536 29 N N -0.349 118.389 118.700 0.063 0.000 2.184 29 N HA 0.367 5.107 4.740 -0.000 0.000 0.206 29 N C 0.993 176.561 175.510 0.097 0.000 1.151 29 N CA 0.005 53.098 53.050 0.071 0.000 0.878 29 N CB 0.378 38.904 38.487 0.066 0.000 1.014 29 N HN 0.403 nan 8.380 nan 0.000 0.512 30 G N 0.607 109.478 108.800 0.118 0.000 2.132 30 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.228 30 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.228 30 G C -0.918 174.135 174.900 0.255 0.000 1.000 30 G CA -0.388 44.816 45.100 0.174 0.000 0.693 30 G HN 0.511 nan 8.290 nan 0.000 0.515 31 N N -0.581 118.236 118.700 0.195 0.000 2.417 31 N HA 0.649 5.389 4.740 -0.000 0.000 0.300 31 N C -0.132 175.449 175.510 0.119 0.000 1.102 31 N CA -0.825 52.340 53.050 0.192 0.000 0.886 31 N CB 1.422 39.985 38.487 0.127 0.000 1.203 31 N HN 0.131 nan 8.380 nan 0.000 0.496 32 I N 1.605 122.188 120.570 0.020 0.000 2.331 32 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 32 I C 0.078 176.168 176.117 -0.045 0.000 0.998 32 I CA -0.328 60.931 61.300 -0.069 0.000 1.267 32 I CB 1.336 39.140 38.000 -0.327 0.000 1.386 32 I HN 0.392 nan 8.210 nan 0.000 0.476 33 Q N 5.947 125.745 119.800 -0.003 0.000 2.314 33 Q HA 0.354 4.694 4.340 -0.000 0.000 0.259 33 Q C 0.156 176.156 176.000 0.001 0.000 0.951 33 Q CA -0.495 55.313 55.803 0.009 0.000 0.909 33 Q CB 1.532 30.282 28.738 0.019 0.000 1.236 33 Q HN 0.753 nan 8.270 nan 0.000 0.444 34 L N 2.157 123.378 121.223 -0.003 0.000 2.131 34 L HA 0.048 4.388 4.340 -0.000 0.000 0.206 34 L C 1.192 178.035 176.870 -0.046 0.000 1.087 34 L CA 0.904 55.717 54.840 -0.045 0.000 0.767 34 L CB -0.103 41.886 42.059 -0.117 0.000 0.917 34 L HN 0.692 nan 8.230 nan 0.000 0.441 35 T N -3.477 111.077 114.554 -0.000 0.000 2.949 35 T HA 0.289 4.639 4.350 -0.000 0.000 0.287 35 T C -0.304 174.392 174.700 -0.007 0.000 1.034 35 T CA -0.761 61.330 62.100 -0.016 0.000 1.018 35 T CB 2.331 71.197 68.868 -0.004 0.000 1.135 35 T HN -0.095 nan 8.240 nan 0.000 0.532 36 N N 0.743 119.423 118.700 -0.034 0.000 2.392 36 N HA 0.238 4.977 4.740 -0.000 0.000 0.283 36 N C 0.375 175.844 175.510 -0.069 0.000 1.003 36 N CA -0.636 52.390 53.050 -0.039 0.000 0.892 36 N CB 1.344 39.807 38.487 -0.040 0.000 1.193 36 N HN 0.458 nan 8.380 nan 0.000 0.487 37 L N 3.130 124.311 121.223 -0.071 0.000 2.456 37 L HA 0.021 4.361 4.340 -0.000 0.000 0.224 37 L C 1.665 178.448 176.870 -0.145 0.000 1.148 37 L CA 0.883 55.643 54.840 -0.133 0.000 0.825 37 L CB -0.482 41.532 42.059 -0.075 0.000 0.937 37 L HN 0.569 nan 8.230 nan 0.000 0.450 38 N N -0.958 117.698 118.700 -0.074 0.000 2.415 38 N HA 0.019 4.758 4.740 -0.000 0.000 0.174 38 N C 0.658 176.139 175.510 -0.049 0.000 1.048 38 N CA 0.223 53.248 53.050 -0.041 0.000 0.895 38 N CB 0.429 38.909 38.487 -0.012 0.000 1.036 38 N HN 0.317 nan 8.380 nan 0.000 0.449 39 K N 1.251 121.614 120.400 -0.062 0.000 2.202 39 K HA 0.281 4.601 4.320 -0.000 0.000 0.264 39 K C -0.285 176.272 176.600 -0.072 0.000 1.010 39 K CA -0.251 56.003 56.287 -0.055 0.000 0.940 39 K CB 1.575 34.044 32.500 -0.052 0.000 0.983 39 K HN -0.233 nan 8.250 nan 0.000 0.475 40 V N 2.891 122.773 119.914 -0.053 0.000 2.567 40 V HA 0.054 4.174 4.120 -0.000 0.000 0.289 40 V C 0.433 176.491 176.094 -0.060 0.000 1.049 40 V CA -0.453 61.814 62.300 -0.055 0.000 0.969 40 V CB 0.847 32.651 31.823 -0.031 0.000 0.995 40 V HN 0.947 nan 8.190 nan 0.000 0.471 41 N N 1.554 120.210 118.700 -0.072 0.000 2.725 41 N HA -0.176 4.563 4.740 -0.000 0.000 0.251 41 N C 0.295 175.760 175.510 -0.075 0.000 1.031 41 N CA 0.509 53.516 53.050 -0.071 0.000 0.720 41 N CB -0.269 38.185 38.487 -0.055 0.000 0.930 41 N HN 0.737 nan 8.380 nan 0.000 0.543 42 S N 0.213 115.863 115.700 -0.084 0.000 2.562 42 S HA 0.418 4.887 4.470 -0.000 0.000 0.281 42 S C 0.035 174.577 174.600 -0.096 0.000 1.333 42 S CA -0.248 57.903 58.200 -0.082 0.000 1.052 42 S CB 0.938 64.089 63.200 -0.082 0.000 0.884 42 S HN 0.181 nan 8.310 nan 0.000 0.506 43 V N 3.347 123.205 119.914 -0.094 0.000 2.733 43 V HA 0.787 4.907 4.120 -0.000 0.000 0.306 43 V C 0.376 176.408 176.094 -0.104 0.000 1.084 43 V CA -0.369 61.860 62.300 -0.118 0.000 0.905 43 V CB 1.889 33.640 31.823 -0.120 0.000 1.010 43 V HN 1.070 nan 8.190 nan 0.000 0.424 44 G N 3.820 112.545 108.800 -0.125 0.000 2.719 44 G HA2 0.795 4.755 3.960 -0.000 0.000 0.298 44 G HA3 0.795 4.755 3.960 -0.000 0.000 0.298 44 G C -1.379 173.458 174.900 -0.105 0.000 1.411 44 G CA -0.804 44.243 45.100 -0.089 0.000 0.991 44 G HN 0.587 nan 8.290 nan 0.000 0.509 45 R N 0.281 120.741 120.500 -0.066 0.000 2.651 45 R HA 0.681 5.021 4.340 -0.000 0.000 0.278 45 R C -1.716 174.550 176.300 -0.057 0.000 1.010 45 R CA -0.937 55.134 56.100 -0.047 0.000 0.896 45 R CB 2.925 33.205 30.300 -0.034 0.000 1.211 45 R HN 0.450 nan 8.270 nan 0.000 0.456 46 V N 4.724 124.590 119.914 -0.080 0.000 2.487 46 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 46 V C -1.143 174.825 176.094 -0.211 0.000 1.028 46 V CA -0.638 61.520 62.300 -0.236 0.000 0.860 46 V CB 1.505 33.126 31.823 -0.336 0.000 0.991 46 V HN 0.585 nan 8.190 nan 0.000 0.427 47 L N 6.011 127.091 121.223 -0.239 0.000 2.354 47 L HA 0.515 4.855 4.340 -0.000 0.000 0.269 47 L C -1.073 175.757 176.870 -0.066 0.000 1.005 47 L CA -1.006 53.727 54.840 -0.178 0.000 0.819 47 L CB 2.079 44.028 42.059 -0.184 0.000 1.311 47 L HN 0.724 nan 8.230 nan 0.000 0.423 48 Y N 1.878 122.152 120.300 -0.044 0.000 2.480 48 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 48 Y C 1.019 176.846 175.900 -0.122 0.000 1.031 48 Y CA -0.060 57.993 58.100 -0.078 0.000 1.295 48 Y CB 1.086 39.470 38.460 -0.127 0.000 1.162 48 Y HN 0.767 nan 8.280 nan 0.000 0.523 49 A N 7.135 129.626 122.820 -0.549 0.000 1.891 49 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 49 A C 1.507 178.830 177.584 -0.436 0.000 1.394 49 A CA 1.845 53.612 52.037 -0.450 0.000 0.730 49 A CB -0.893 17.865 19.000 -0.402 0.000 0.845 49 A HN 0.836 nan 8.150 nan 0.000 0.471 50 M N 2.204 121.425 119.600 -0.632 0.000 2.356 50 M HA 0.137 4.617 4.480 -0.000 0.000 0.348 50 M C -2.222 174.024 176.300 -0.089 0.000 1.595 50 M CA -1.656 53.458 55.300 -0.311 0.000 1.095 50 M CB 0.366 32.824 32.600 -0.237 0.000 1.963 50 M HN 0.192 nan 8.290 nan 0.000 0.459 51 P HA 0.089 nan 4.420 nan 0.000 0.269 51 P C -1.130 176.241 177.300 0.117 0.000 1.215 51 P CA -0.282 62.839 63.100 0.034 0.000 0.780 51 P CB 0.765 32.453 31.700 -0.020 0.000 0.898 52 V N 3.801 123.811 119.914 0.160 0.000 2.417 52 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 52 V C 0.850 177.049 176.094 0.175 0.000 1.024 52 V CA -0.780 61.654 62.300 0.224 0.000 0.861 52 V CB 1.389 33.434 31.823 0.371 0.000 0.985 52 V HN 0.514 nan 8.190 nan 0.000 0.436 53 R N 4.843 125.428 120.500 0.142 0.000 2.242 53 R HA 0.333 4.673 4.340 -0.000 0.000 0.334 53 R C 0.825 177.236 176.300 0.184 0.000 1.071 53 R CA -0.152 56.003 56.100 0.092 0.000 0.922 53 R CB 0.335 30.656 30.300 0.035 0.000 1.023 53 R HN 0.861 nan 8.270 nan 0.000 0.458 54 I N 2.631 123.345 120.570 0.239 0.000 3.883 54 I HA 0.378 4.548 4.170 -0.000 0.000 0.326 54 I C -0.444 175.958 176.117 0.476 0.000 1.283 54 I CA -0.588 60.942 61.300 0.383 0.000 1.161 54 I CB 0.122 38.387 38.000 0.442 0.000 1.012 54 I HN 0.486 nan 8.210 nan 0.000 0.421 55 W N 0.376 121.755 121.300 0.132 0.000 3.499 55 W HA 0.580 5.240 4.660 -0.001 0.000 0.288 55 W C -2.271 174.295 176.519 0.079 0.000 1.258 55 W CA -1.087 56.324 57.345 0.109 0.000 1.203 55 W CB 0.575 30.101 29.460 0.111 0.000 1.325 55 W HN -0.203 nan 8.180 nan 0.000 0.564 56 S N 1.511 117.318 115.700 0.178 0.000 2.605 56 S HA 0.359 4.828 4.470 -0.000 0.000 0.308 56 S C 0.991 175.653 174.600 0.104 0.000 1.113 56 S CA 0.289 58.447 58.200 -0.070 0.000 1.049 56 S CB 1.565 64.764 63.200 -0.001 0.000 1.001 56 S HN 0.718 nan 8.310 nan 0.000 0.480 57 S N 4.849 120.500 115.700 -0.080 0.000 2.382 57 S HA -0.078 4.391 4.470 -0.000 0.000 0.228 57 S C 2.057 176.731 174.600 0.123 0.000 1.027 57 S CA 1.050 59.354 58.200 0.174 0.000 0.991 57 S CB -0.774 62.468 63.200 0.070 0.000 0.823 57 S HN 0.949 nan 8.310 nan 0.000 0.469 58 A N 2.387 125.234 122.820 0.046 0.000 1.851 58 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 58 A C 2.669 180.293 177.584 0.066 0.000 1.195 58 A CA 2.757 54.820 52.037 0.043 0.000 0.622 58 A CB -1.810 17.200 19.000 0.017 0.000 0.831 58 A HN 0.827 nan 8.150 nan 0.000 0.444 59 T N -4.772 109.830 114.554 0.079 0.000 2.894 59 T HA 0.367 4.716 4.350 -0.000 0.000 0.258 59 T C 1.657 176.427 174.700 0.117 0.000 1.043 59 T CA 1.511 63.663 62.100 0.087 0.000 1.141 59 T CB -0.260 68.659 68.868 0.084 0.000 0.873 59 T HN 1.859 nan 8.240 nan 0.000 0.449 60 G N 1.395 110.304 108.800 0.182 0.000 2.176 60 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.232 60 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.232 60 G C -0.064 174.954 174.900 0.197 0.000 0.986 60 G CA -0.062 45.160 45.100 0.204 0.000 0.643 60 G HN 0.707 nan 8.290 nan 0.000 0.522 61 N N -0.312 118.505 118.700 0.194 0.000 2.508 61 N HA 0.456 5.196 4.740 -0.000 0.000 0.264 61 N C -0.307 175.357 175.510 0.256 0.000 1.216 61 N CA 0.154 53.309 53.050 0.175 0.000 0.943 61 N CB 1.406 39.976 38.487 0.137 0.000 1.113 61 N HN 0.089 nan 8.380 nan 0.000 0.447 62 V N 1.122 121.163 119.914 0.212 0.000 2.656 62 V HA 0.553 4.673 4.120 -0.000 0.000 0.307 62 V C -0.014 176.235 176.094 0.259 0.000 1.051 62 V CA -0.865 61.604 62.300 0.281 0.000 0.893 62 V CB 1.572 33.528 31.823 0.221 0.000 0.999 62 V HN 0.771 nan 8.190 nan 0.000 0.426 63 A N 3.052 126.073 122.820 0.335 0.000 2.304 63 A HA 0.768 5.087 4.320 -0.000 0.000 0.271 63 A C 0.218 178.023 177.584 0.369 0.000 1.091 63 A CA -0.246 51.973 52.037 0.303 0.000 0.812 63 A CB 0.609 19.800 19.000 0.319 0.000 1.056 63 A HN 0.767 nan 8.150 nan 0.000 0.489 64 S N 0.123 115.962 115.700 0.231 0.000 2.473 64 S HA 0.708 5.177 4.470 -0.000 0.000 0.307 64 S C -0.804 173.882 174.600 0.142 0.000 1.094 64 S CA -0.332 57.951 58.200 0.137 0.000 1.070 64 S CB 0.706 63.878 63.200 -0.046 0.000 1.019 64 S HN 0.667 nan 8.310 nan 0.000 0.480 65 F N 1.217 121.238 119.950 0.119 0.000 2.577 65 F HA 0.894 5.421 4.527 -0.000 0.000 0.318 65 F C -1.210 174.494 175.800 -0.159 0.000 1.065 65 F CA -1.583 56.318 58.000 -0.165 0.000 0.929 65 F CB 0.864 39.683 39.000 -0.301 0.000 1.237 65 F HN 0.348 nan 8.300 nan 0.000 0.468 66 L N 2.161 123.314 121.223 -0.116 0.000 2.372 66 L HA 0.723 5.063 4.340 -0.000 0.000 0.274 66 L C -0.904 175.902 176.870 -0.107 0.000 0.988 66 L CA 0.083 54.865 54.840 -0.096 0.000 0.833 66 L CB 1.509 43.480 42.059 -0.146 0.000 1.236 66 L HN 0.974 nan 8.230 nan 0.000 0.410 67 T N 3.041 117.650 114.554 0.091 0.000 2.952 67 T HA 0.812 5.161 4.350 -0.000 0.000 0.305 67 T C -1.257 173.537 174.700 0.157 0.000 1.064 67 T CA -0.134 62.073 62.100 0.179 0.000 1.008 67 T CB 1.060 70.229 68.868 0.501 0.000 1.078 67 T HN 0.820 nan 8.240 nan 0.000 0.459 68 S N 3.482 119.303 115.700 0.202 0.000 2.541 68 S HA 0.940 5.409 4.470 -0.000 0.000 0.280 68 S C -1.056 173.739 174.600 0.325 0.000 1.112 68 S CA -0.819 57.411 58.200 0.049 0.000 0.925 68 S CB 1.375 64.561 63.200 -0.023 0.000 1.067 68 S HN 0.805 nan 8.310 nan 0.000 0.479 69 F N -1.123 118.972 119.950 0.241 0.000 2.745 69 F HA 0.912 5.439 4.527 -0.000 0.000 0.316 69 F C -0.783 175.056 175.800 0.065 0.000 1.155 69 F CA -0.869 57.298 58.000 0.279 0.000 0.937 69 F CB 1.079 40.316 39.000 0.394 0.000 1.361 69 F HN 0.802 nan 8.300 nan 0.000 0.472 70 S N 0.751 116.654 115.700 0.338 0.000 2.541 70 S HA 0.895 5.365 4.470 -0.000 0.000 0.280 70 S C -1.288 173.397 174.600 0.142 0.000 1.112 70 S CA -0.573 57.663 58.200 0.061 0.000 0.925 70 S CB 2.092 65.306 63.200 0.023 0.000 1.067 70 S HN 1.287 nan 8.310 nan 0.000 0.479 71 F N -0.697 119.284 119.950 0.051 0.000 2.790 71 F HA 0.918 5.445 4.527 -0.000 0.000 0.337 71 F C -0.775 175.034 175.800 0.015 0.000 1.163 71 F CA -1.146 56.856 58.000 0.003 0.000 0.997 71 F CB 1.024 39.999 39.000 -0.042 0.000 1.437 71 F HN 0.833 nan 8.300 nan 0.000 0.512 72 E N 0.926 121.412 120.200 0.477 0.000 2.347 72 E HA 0.481 4.830 4.350 -0.000 0.000 0.285 72 E C -2.106 174.611 176.600 0.196 0.000 0.925 72 E CA -0.780 55.798 56.400 0.298 0.000 0.779 72 E CB 1.945 31.731 29.700 0.145 0.000 1.233 72 E HN 0.819 nan 8.360 nan 0.000 0.414 73 M N 4.423 124.112 119.600 0.149 0.000 1.999 73 M HA 0.326 4.806 4.480 -0.000 0.000 0.299 73 M C -0.699 175.588 176.300 -0.022 0.000 0.900 73 M CA -0.594 54.701 55.300 -0.007 0.000 0.904 73 M CB 1.618 34.207 32.600 -0.018 0.000 1.477 73 M HN 0.269 nan 8.290 nan 0.000 0.403 74 K N 1.576 121.951 120.400 -0.041 0.000 2.110 74 K HA 0.337 4.657 4.320 -0.000 0.000 0.263 74 K C -0.686 175.893 176.600 -0.036 0.000 0.975 74 K CA -0.564 55.709 56.287 -0.023 0.000 0.895 74 K CB 1.206 33.704 32.500 -0.003 0.000 1.060 74 K HN 0.418 nan 8.250 nan 0.000 0.448 75 D N 2.252 122.645 120.400 -0.012 0.000 2.377 75 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 75 D C 0.001 176.318 176.300 0.029 0.000 1.196 75 D CA 0.038 54.042 54.000 0.007 0.000 0.962 75 D CB 0.643 41.450 40.800 0.013 0.000 1.127 75 D HN 0.544 nan 8.370 nan 0.000 0.471 76 I N -3.655 116.954 120.570 0.065 0.000 2.787 76 I HA 0.395 4.564 4.170 -0.000 0.000 0.294 76 I C -1.213 174.966 176.117 0.103 0.000 1.365 76 I CA -1.179 60.178 61.300 0.095 0.000 1.029 76 I CB 1.948 40.035 38.000 0.146 0.000 1.313 76 I HN 0.030 nan 8.210 nan 0.000 0.431 77 K N 3.118 123.540 120.400 0.037 0.000 2.143 77 K HA 0.452 4.771 4.320 -0.000 0.000 0.272 77 K C -1.077 175.422 176.600 -0.168 0.000 1.001 77 K CA -0.610 55.646 56.287 -0.051 0.000 0.915 77 K CB 1.082 33.551 32.500 -0.051 0.000 1.047 77 K HN 0.499 nan 8.250 nan 0.000 0.458 78 D N 1.676 121.793 120.400 -0.472 0.000 3.071 78 D HA 0.138 4.778 4.640 -0.000 0.000 0.259 78 D C -1.129 174.920 176.300 -0.419 0.000 1.331 78 D CA -0.072 53.706 54.000 -0.370 0.000 0.861 78 D CB -0.127 40.475 40.800 -0.329 0.000 1.059 78 D HN 0.353 nan 8.370 nan 0.000 0.486 79 Y N 0.068 120.376 120.300 0.015 0.000 2.487 79 Y HA 0.391 4.941 4.550 -0.001 0.000 0.337 79 Y C 0.559 176.483 175.900 0.040 0.000 1.076 79 Y CA -1.420 56.694 58.100 0.023 0.000 1.115 79 Y CB 1.152 39.620 38.460 0.014 0.000 1.235 79 Y HN -0.144 nan 8.280 nan 0.000 0.468 80 D N 2.749 123.301 120.400 0.252 0.000 2.264 80 D HA 0.230 4.869 4.640 -0.000 0.000 0.249 80 D C -2.626 173.801 176.300 0.211 0.000 1.070 80 D CA -1.991 52.141 54.000 0.220 0.000 0.912 80 D CB 0.838 41.827 40.800 0.316 0.000 1.193 80 D HN 0.151 nan 8.370 nan 0.000 0.427 81 P HA 0.215 nan 4.420 nan 0.000 0.261 81 P C -1.224 176.201 177.300 0.207 0.000 1.203 81 P CA 0.184 63.364 63.100 0.134 0.000 0.767 81 P CB 0.443 32.199 31.700 0.093 0.000 0.785 82 A N 3.420 126.324 122.820 0.141 0.000 2.353 82 A HA 0.510 4.830 4.320 -0.000 0.000 0.299 82 A C -0.256 177.458 177.584 0.215 0.000 1.089 82 A CA -0.357 51.755 52.037 0.125 0.000 0.736 82 A CB 0.942 19.925 19.000 -0.028 0.000 1.195 82 A HN 0.404 nan 8.150 nan 0.000 0.447 83 D N 0.784 121.303 120.400 0.199 0.000 2.510 83 D HA 0.447 5.087 4.640 -0.000 0.000 0.234 83 D C 0.660 177.076 176.300 0.193 0.000 1.178 83 D CA 1.105 55.206 54.000 0.168 0.000 0.816 83 D CB 1.181 42.029 40.800 0.080 0.000 1.143 83 D HN 1.176 nan 8.370 nan 0.000 0.526 84 G N 0.059 109.006 108.800 0.245 0.000 2.346 84 G HA2 0.132 4.092 3.960 -0.000 0.000 0.294 84 G HA3 0.132 4.092 3.960 -0.000 0.000 0.294 84 G C -1.644 173.295 174.900 0.066 0.000 1.294 84 G CA -0.996 44.234 45.100 0.216 0.000 0.962 84 G HN 0.017 nan 8.290 nan 0.000 0.508 85 I N 0.087 120.686 120.570 0.049 0.000 2.957 85 I HA 0.797 4.966 4.170 -0.000 0.000 0.310 85 I C -0.427 175.730 176.117 0.066 0.000 1.063 85 I CA -1.148 60.128 61.300 -0.040 0.000 1.033 85 I CB 2.316 40.224 38.000 -0.153 0.000 1.230 85 I HN 0.654 nan 8.210 nan 0.000 0.447 86 I N 3.104 123.712 120.570 0.063 0.000 2.610 86 I HA 0.325 4.494 4.170 -0.000 0.000 0.289 86 I C -1.715 174.536 176.117 0.224 0.000 1.163 86 I CA -0.523 60.831 61.300 0.090 0.000 1.044 86 I CB 1.856 39.783 38.000 -0.123 0.000 1.251 86 I HN 0.439 nan 8.210 nan 0.000 0.424 87 F N 9.820 129.856 119.950 0.144 0.000 2.424 87 F HA 0.614 5.141 4.527 -0.001 0.000 0.356 87 F C -1.052 174.804 175.800 0.093 0.000 1.110 87 F CA -0.438 57.547 58.000 -0.024 0.000 1.161 87 F CB 0.596 39.660 39.000 0.107 0.000 1.115 87 F HN 0.335 nan 8.300 nan 0.000 0.507 88 F N 5.204 124.624 119.950 -0.884 0.000 2.650 88 F HA 0.846 5.373 4.527 -0.000 0.000 0.320 88 F C -1.834 173.511 175.800 -0.758 0.000 1.091 88 F CA -1.526 56.098 58.000 -0.628 0.000 0.962 88 F CB 1.439 40.177 39.000 -0.437 0.000 1.363 88 F HN 0.180 nan 8.300 nan 0.000 0.482 89 I N 1.776 122.032 120.570 -0.523 0.000 2.533 89 I HA 0.820 4.990 4.170 -0.000 0.000 0.290 89 I C -0.602 175.308 176.117 -0.344 0.000 1.056 89 I CA -0.917 59.927 61.300 -0.760 0.000 1.057 89 I CB 1.765 39.308 38.000 -0.762 0.000 1.240 89 I HN 1.032 nan 8.210 nan 0.000 0.423 90 A N 6.154 128.740 122.820 -0.391 0.000 2.588 90 A HA 0.885 5.205 4.320 -0.000 0.000 0.290 90 A C -3.007 174.428 177.584 -0.248 0.000 1.136 90 A CA -1.628 50.289 52.037 -0.199 0.000 0.681 90 A CB 1.437 20.459 19.000 0.037 0.000 1.282 90 A HN 0.388 nan 8.150 nan 0.000 0.421 91 P HA 0.072 nan 4.420 nan 0.000 0.266 91 P C 0.478 177.704 177.300 -0.124 0.000 1.193 91 P CA 0.473 63.470 63.100 -0.171 0.000 0.770 91 P CB 0.386 32.005 31.700 -0.135 0.000 0.836 92 E N 1.501 121.640 120.200 -0.103 0.000 2.267 92 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 92 E C 0.588 177.148 176.600 -0.068 0.000 0.998 92 E CA 1.702 58.047 56.400 -0.091 0.000 0.830 92 E CB -0.630 29.026 29.700 -0.073 0.000 0.751 92 E HN 0.530 nan 8.360 nan 0.000 0.491 93 D N 0.453 120.825 120.400 -0.048 0.000 2.333 93 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 93 D C 0.709 176.997 176.300 -0.019 0.000 0.984 93 D CA 0.393 54.376 54.000 -0.029 0.000 0.873 93 D CB -0.244 40.548 40.800 -0.013 0.000 0.935 93 D HN -0.004 nan 8.370 nan 0.000 0.521 94 T N 0.622 115.165 114.554 -0.018 0.000 2.657 94 T HA -0.109 4.240 4.350 -0.000 0.000 0.245 94 T C -0.421 174.284 174.700 0.008 0.000 1.021 94 T CA 0.544 62.650 62.100 0.010 0.000 1.155 94 T CB 0.074 68.965 68.868 0.039 0.000 1.022 94 T HN 0.142 nan 8.240 nan 0.000 0.477 95 Q N 3.326 123.129 119.800 0.006 0.000 2.456 95 Q HA 0.436 4.775 4.340 -0.000 0.000 0.283 95 Q C 0.026 176.009 176.000 -0.029 0.000 1.084 95 Q CA -0.858 54.939 55.803 -0.010 0.000 0.801 95 Q CB 1.838 30.570 28.738 -0.011 0.000 1.434 95 Q HN 0.742 nan 8.270 nan 0.000 0.419 96 I N 2.699 123.241 120.570 -0.046 0.000 2.752 96 I HA 0.004 4.174 4.170 -0.000 0.000 0.289 96 I C -1.798 174.286 176.117 -0.055 0.000 1.197 96 I CA -1.173 60.082 61.300 -0.075 0.000 1.432 96 I CB -0.211 37.743 38.000 -0.076 0.000 1.359 96 I HN 0.188 nan 8.210 nan 0.000 0.571 97 P HA -0.030 nan 4.420 nan 0.000 0.264 97 P C -0.558 176.723 177.300 -0.032 0.000 1.179 97 P CA -0.103 62.974 63.100 -0.038 0.000 0.763 97 P CB 0.475 32.149 31.700 -0.042 0.000 0.806 98 A N 3.164 125.972 122.820 -0.020 0.000 2.444 98 A HA 0.462 4.781 4.320 -0.000 0.000 0.273 98 A C 1.403 178.977 177.584 -0.016 0.000 1.136 98 A CA 0.502 52.529 52.037 -0.017 0.000 0.799 98 A CB -1.256 17.737 19.000 -0.011 0.000 1.081 98 A HN 0.886 nan 8.150 nan 0.000 0.509 99 G N 1.847 110.636 108.800 -0.019 0.000 2.132 99 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 99 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 99 G C 0.537 175.425 174.900 -0.020 0.000 0.989 99 G CA 0.433 45.522 45.100 -0.017 0.000 0.676 99 G HN 1.726 nan 8.290 nan 0.000 0.522 100 S N 0.432 116.115 115.700 -0.030 0.000 2.887 100 S HA 0.177 4.646 4.470 -0.000 0.000 0.337 100 S C 2.069 176.649 174.600 -0.033 0.000 1.209 100 S CA 0.268 58.446 58.200 -0.037 0.000 1.186 100 S CB -0.534 62.630 63.200 -0.061 0.000 0.925 100 S HN 1.140 nan 8.310 nan 0.000 0.522 101 I N 3.420 123.979 120.570 -0.018 0.000 3.241 101 I HA 0.233 4.403 4.170 -0.000 0.000 0.280 101 I C 1.333 177.431 176.117 -0.031 0.000 1.320 101 I CA 0.260 61.549 61.300 -0.017 0.000 1.413 101 I CB -1.420 36.580 38.000 0.001 0.000 1.060 101 I HN 0.808 nan 8.210 nan 0.000 0.500 102 G N 1.444 110.219 108.800 -0.042 0.000 2.531 102 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.274 102 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.274 102 G C 0.707 175.582 174.900 -0.041 0.000 1.159 102 G CA 0.259 45.322 45.100 -0.062 0.000 0.969 102 G HN 1.451 nan 8.290 nan 0.000 0.554 103 G N -0.975 107.787 108.800 -0.064 0.000 2.627 103 G HA2 0.096 4.056 3.960 -0.000 0.000 0.312 103 G HA3 0.096 4.056 3.960 -0.000 0.000 0.312 103 G C 2.133 177.039 174.900 0.010 0.000 1.299 103 G CA 2.391 47.453 45.100 -0.064 0.000 0.989 103 G HN 2.478 nan 8.290 nan 0.000 0.547 104 G N -0.551 108.308 108.800 0.098 0.000 2.529 104 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 104 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 104 G C 2.260 177.307 174.900 0.245 0.000 1.177 104 G CA 3.709 48.980 45.100 0.285 0.000 0.773 104 G HN 2.221 nan 8.290 nan 0.000 0.573 105 T N -0.402 114.295 114.554 0.237 0.000 2.736 105 T HA -0.313 4.037 4.350 -0.000 0.000 0.265 105 T C 1.702 176.325 174.700 -0.128 0.000 1.031 105 T CA 1.710 63.803 62.100 -0.011 0.000 1.155 105 T CB -0.441 68.413 68.868 -0.022 0.000 0.849 105 T HN 0.963 nan 8.240 nan 0.000 0.471 106 L N -0.353 120.800 121.223 -0.117 0.000 4.496 106 L HA -0.169 4.171 4.340 -0.000 0.000 0.419 106 L C 1.282 177.961 176.870 -0.320 0.000 1.139 106 L CA 0.439 55.152 54.840 -0.211 0.000 0.975 106 L CB -2.175 39.748 42.059 -0.227 0.000 2.099 106 L HN 0.888 nan 8.230 nan 0.000 0.818 107 G N -0.768 107.869 108.800 -0.272 0.000 2.160 107 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.251 107 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.251 107 G C 0.461 175.102 174.900 -0.432 0.000 1.008 107 G CA 0.572 45.491 45.100 -0.302 0.000 0.724 107 G HN 1.180 nan 8.290 nan 0.000 0.514 108 V N -3.520 116.102 119.914 -0.488 0.000 3.426 108 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 108 V C 0.766 176.693 176.094 -0.278 0.000 1.544 108 V CA 1.229 63.142 62.300 -0.645 0.000 1.017 108 V CB 0.290 31.275 31.823 -1.397 0.000 0.821 108 V HN 1.526 nan 8.190 nan 0.000 0.432 109 S N 1.004 116.611 115.700 -0.155 0.000 2.704 109 S HA 0.730 5.200 4.470 -0.000 0.000 0.296 109 S C -0.713 173.866 174.600 -0.035 0.000 1.138 109 S CA -0.008 58.194 58.200 0.004 0.000 0.875 109 S CB 2.267 65.487 63.200 0.034 0.000 1.151 109 S HN 0.516 nan 8.310 nan 0.000 0.500 110 D N 0.173 120.563 120.400 -0.016 0.000 2.469 110 D HA 0.339 4.978 4.640 -0.000 0.000 0.278 110 D C 1.091 177.404 176.300 0.021 0.000 1.231 110 D CA -0.402 53.596 54.000 -0.004 0.000 1.075 110 D CB -0.863 39.938 40.800 0.001 0.000 1.121 110 D HN 0.425 nan 8.370 nan 0.000 0.571 111 T N -1.028 113.556 114.554 0.051 0.000 2.881 111 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 111 T C 1.426 176.226 174.700 0.167 0.000 1.068 111 T CA 0.893 63.061 62.100 0.113 0.000 1.131 111 T CB -0.117 68.796 68.868 0.074 0.000 0.871 111 T HN 0.277 nan 8.240 nan 0.000 0.479 112 K N 0.310 120.758 120.400 0.079 0.000 2.366 112 K HA 0.129 4.449 4.320 -0.000 0.000 0.198 112 K C 1.848 178.421 176.600 -0.046 0.000 1.044 112 K CA 0.757 57.085 56.287 0.069 0.000 0.973 112 K CB -0.238 32.274 32.500 0.021 0.000 0.767 112 K HN 0.502 nan 8.250 nan 0.000 0.475 113 G N 0.647 109.331 108.800 -0.193 0.000 2.175 113 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 113 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 113 G C 0.246 175.014 174.900 -0.219 0.000 0.982 113 G CA 0.276 45.066 45.100 -0.516 0.000 0.641 113 G HN 0.556 nan 8.290 nan 0.000 0.527 114 A N -0.351 122.405 122.820 -0.107 0.000 2.293 114 A HA 1.005 5.325 4.320 -0.000 0.000 0.302 114 A C 0.786 178.372 177.584 0.003 0.000 1.119 114 A CA 0.723 52.717 52.037 -0.072 0.000 0.823 114 A CB 1.477 20.432 19.000 -0.074 0.000 1.097 114 A HN 2.009 nan 8.150 nan 0.000 0.491 115 G N -0.827 107.957 108.800 -0.026 0.000 2.554 115 G HA2 0.474 4.434 3.960 -0.000 0.000 0.306 115 G HA3 0.474 4.434 3.960 -0.000 0.000 0.306 115 G C -1.518 173.376 174.900 -0.010 0.000 1.320 115 G CA -0.570 44.592 45.100 0.103 0.000 0.800 115 G HN 0.924 nan 8.290 nan 0.000 0.481 116 H N -0.051 119.044 119.070 0.042 0.000 2.697 116 H HA 0.593 5.148 4.556 -0.001 0.000 0.270 116 H C -0.881 174.503 175.328 0.094 0.000 1.188 116 H CA -0.828 55.200 56.048 -0.033 0.000 1.322 116 H CB 0.186 29.955 29.762 0.011 0.000 1.405 116 H HN 0.523 nan 8.280 nan 0.000 0.502 117 F N 1.497 121.493 119.950 0.077 0.000 2.900 117 F HA 0.547 5.073 4.527 -0.000 0.000 0.321 117 F C -2.467 173.331 175.800 -0.003 0.000 1.160 117 F CA -1.036 56.959 58.000 -0.008 0.000 0.890 117 F CB 0.713 39.721 39.000 0.014 0.000 1.334 117 F HN -0.030 nan 8.300 nan 0.000 0.459 118 V N 0.941 121.011 119.914 0.260 0.000 2.668 118 V HA 0.925 5.045 4.120 -0.000 0.000 0.304 118 V C -0.226 176.023 176.094 0.259 0.000 1.071 118 V CA 0.061 62.466 62.300 0.175 0.000 0.894 118 V CB 1.278 33.129 31.823 0.047 0.000 1.008 118 V HN 1.457 nan 8.190 nan 0.000 0.425 119 G N 2.603 111.581 108.800 0.297 0.000 2.559 119 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 119 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 119 G C -1.887 173.150 174.900 0.229 0.000 1.424 119 G CA -0.520 44.732 45.100 0.254 0.000 0.786 119 G HN 0.578 nan 8.290 nan 0.000 0.485 120 V N 0.674 120.739 119.914 0.250 0.000 2.435 120 V HA 0.606 4.725 4.120 -0.000 0.000 0.290 120 V C -0.148 175.865 176.094 -0.135 0.000 1.030 120 V CA -0.699 61.638 62.300 0.062 0.000 0.881 120 V CB 1.136 33.014 31.823 0.092 0.000 0.983 120 V HN 0.941 nan 8.190 nan 0.000 0.445 121 E N 3.477 123.515 120.200 -0.270 0.000 2.187 121 E HA 0.576 4.926 4.350 -0.000 0.000 0.268 121 E C -1.555 174.754 176.600 -0.485 0.000 0.896 121 E CA -0.697 55.533 56.400 -0.283 0.000 0.766 121 E CB 1.614 31.262 29.700 -0.087 0.000 1.142 121 E HN 0.473 nan 8.360 nan 0.000 0.408 122 F N 2.059 121.991 119.950 -0.031 0.000 2.387 122 F HA 0.204 4.730 4.527 -0.001 0.000 0.332 122 F C 0.228 176.087 175.800 0.098 0.000 1.174 122 F CA -0.903 57.043 58.000 -0.090 0.000 1.257 122 F CB 0.437 39.316 39.000 -0.203 0.000 1.569 122 F HN 0.480 nan 8.300 nan 0.000 0.554 123 D N 1.233 121.662 120.400 0.048 0.000 2.417 123 D HA 0.036 4.676 4.640 -0.000 0.000 0.250 123 D C 1.177 177.518 176.300 0.068 0.000 1.166 123 D CA 0.405 54.367 54.000 -0.064 0.000 0.881 123 D CB 1.295 41.786 40.800 -0.515 0.000 1.164 123 D HN 0.520 nan 8.370 nan 0.000 0.467 124 T N 0.759 115.410 114.554 0.161 0.000 2.959 124 T HA 0.094 4.444 4.350 -0.000 0.000 0.254 124 T C 0.385 175.191 174.700 0.176 0.000 1.003 124 T CA -0.249 61.950 62.100 0.165 0.000 0.950 124 T CB -0.175 68.788 68.868 0.158 0.000 1.090 124 T HN 0.349 nan 8.240 nan 0.000 0.503 125 Y N 1.807 122.166 120.300 0.099 0.000 2.352 125 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 125 Y C -0.177 175.802 175.900 0.131 0.000 0.992 125 Y CA -1.134 57.024 58.100 0.096 0.000 1.100 125 Y CB 2.090 40.596 38.460 0.076 0.000 1.192 125 Y HN 0.083 nan 8.280 nan 0.000 0.458 126 S N 4.803 120.469 115.700 -0.058 0.000 2.400 126 S HA 0.261 4.731 4.470 -0.000 0.000 0.295 126 S C -0.962 173.754 174.600 0.194 0.000 1.113 126 S CA -0.585 57.677 58.200 0.104 0.000 1.064 126 S CB -0.705 62.488 63.200 -0.012 0.000 0.990 126 S HN 0.736 nan 8.310 nan 0.000 0.502 127 N N 3.046 121.894 118.700 0.247 0.000 2.645 127 N HA 0.144 4.884 4.740 -0.000 0.000 0.233 127 N C 1.191 176.710 175.510 0.015 0.000 1.058 127 N CA -0.285 52.837 53.050 0.121 0.000 0.942 127 N CB 1.223 39.717 38.487 0.013 0.000 1.210 127 N HN 0.622 nan 8.380 nan 0.000 0.512 128 S N 1.335 117.042 115.700 0.011 0.000 2.423 128 S HA -0.301 4.169 4.470 -0.000 0.000 0.238 128 S C 1.576 176.159 174.600 -0.028 0.000 1.028 128 S CA 1.164 59.364 58.200 -0.001 0.000 1.000 128 S CB -0.222 62.978 63.200 0.000 0.000 0.797 128 S HN 0.697 nan 8.310 nan 0.000 0.487 129 E N 1.090 121.209 120.200 -0.136 0.000 2.274 129 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 129 E C 0.475 177.102 176.600 0.045 0.000 0.996 129 E CA 0.739 57.054 56.400 -0.141 0.000 0.840 129 E CB -0.559 28.950 29.700 -0.318 0.000 0.772 129 E HN 0.884 nan 8.360 nan 0.000 0.491 130 Y N 1.676 122.012 120.300 0.060 0.000 2.774 130 Y HA 0.235 4.784 4.550 -0.000 0.000 0.305 130 Y C -0.075 175.857 175.900 0.054 0.000 1.067 130 Y CA -0.979 57.157 58.100 0.060 0.000 1.304 130 Y CB -0.062 38.446 38.460 0.080 0.000 1.209 130 Y HN -0.145 nan 8.280 nan 0.000 0.543 131 N N 1.397 120.195 118.700 0.163 0.000 2.707 131 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 131 N C -0.911 174.642 175.510 0.070 0.000 0.998 131 N CA 1.081 54.186 53.050 0.091 0.000 0.751 131 N CB -0.838 37.694 38.487 0.075 0.000 0.920 131 N HN 0.495 nan 8.380 nan 0.000 0.539 132 D N 0.391 120.841 120.400 0.083 0.000 2.304 132 D HA 0.350 4.990 4.640 -0.000 0.000 0.247 132 D C -1.991 174.262 176.300 -0.078 0.000 1.089 132 D CA -1.339 52.685 54.000 0.039 0.000 0.910 132 D CB 0.782 41.684 40.800 0.170 0.000 1.199 132 D HN 0.079 nan 8.370 nan 0.000 0.426 133 P HA 0.153 nan 4.420 nan 0.000 0.274 133 P C -1.933 175.323 177.300 -0.073 0.000 1.231 133 P CA -1.001 61.969 63.100 -0.217 0.000 0.790 133 P CB 0.384 31.855 31.700 -0.381 0.000 0.951 134 P HA -0.083 nan 4.420 nan 0.000 0.236 134 P C 0.055 177.369 177.300 0.024 0.000 1.172 134 P CA 1.176 64.275 63.100 -0.002 0.000 0.759 134 P CB -0.026 31.670 31.700 -0.006 0.000 0.843 135 T N -4.256 110.345 114.554 0.079 0.000 2.838 135 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 135 T C -0.903 173.974 174.700 0.296 0.000 1.113 135 T CA -0.894 61.280 62.100 0.124 0.000 1.008 135 T CB 0.922 69.846 68.868 0.093 0.000 1.259 135 T HN -0.333 nan 8.240 nan 0.000 0.520 136 D N 2.597 123.118 120.400 0.202 0.000 2.434 136 D HA 0.273 4.913 4.640 -0.000 0.000 0.252 136 D C 0.411 176.967 176.300 0.427 0.000 1.185 136 D CA 0.608 54.746 54.000 0.231 0.000 0.886 136 D CB 0.058 40.864 40.800 0.010 0.000 1.148 136 D HN 0.702 nan 8.370 nan 0.000 0.483 137 H N -1.011 118.304 119.070 0.408 0.000 2.908 137 H HA 0.704 5.259 4.556 -0.001 0.000 0.350 137 H C -1.065 174.497 175.328 0.390 0.000 1.217 137 H CA -1.172 55.122 56.048 0.410 0.000 1.168 137 H CB 0.399 30.299 29.762 0.230 0.000 1.891 137 H HN 0.047 nan 8.280 nan 0.000 0.566 138 V N -0.010 120.072 119.914 0.280 0.000 2.555 138 V HA 0.698 4.818 4.120 -0.000 0.000 0.302 138 V C 0.384 176.512 176.094 0.057 0.000 1.038 138 V CA -0.096 62.180 62.300 -0.040 0.000 0.887 138 V CB 1.481 33.208 31.823 -0.160 0.000 0.991 138 V HN 1.129 nan 8.190 nan 0.000 0.434 139 G N 3.431 112.213 108.800 -0.030 0.000 2.704 139 G HA2 0.656 4.616 3.960 -0.000 0.000 0.293 139 G HA3 0.656 4.616 3.960 -0.000 0.000 0.293 139 G C -1.664 173.253 174.900 0.029 0.000 1.421 139 G CA -0.610 44.528 45.100 0.064 0.000 0.870 139 G HN 0.381 nan 8.290 nan 0.000 0.492 140 I N 1.915 122.524 120.570 0.066 0.000 2.312 140 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 140 I C -0.895 175.276 176.117 0.091 0.000 1.008 140 I CA -0.805 60.544 61.300 0.082 0.000 1.226 140 I CB 1.203 39.253 38.000 0.083 0.000 1.371 140 I HN 0.289 nan 8.210 nan 0.000 0.468 141 D N 5.949 126.423 120.400 0.122 0.000 2.248 141 D HA 0.525 5.165 4.640 -0.000 0.000 0.246 141 D C -0.458 175.871 176.300 0.049 0.000 1.027 141 D CA -0.255 53.821 54.000 0.127 0.000 0.853 141 D CB 3.002 43.976 40.800 0.291 0.000 1.243 141 D HN 0.090 nan 8.370 nan 0.000 0.462 142 V N 2.377 122.233 119.914 -0.096 0.000 2.439 142 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 142 V C 0.121 175.992 176.094 -0.371 0.000 1.008 142 V CA -0.910 61.273 62.300 -0.195 0.000 0.846 142 V CB 0.444 32.216 31.823 -0.085 0.000 1.031 142 V HN 0.724 nan 8.190 nan 0.000 0.441 143 N N 1.779 120.031 118.700 -0.747 0.000 2.747 143 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 143 N C -0.043 175.110 175.510 -0.594 0.000 1.107 143 N CA 1.007 53.626 53.050 -0.718 0.000 0.707 143 N CB -0.437 37.863 38.487 -0.311 0.000 1.054 143 N HN 0.819 nan 8.380 nan 0.000 0.555 144 S N -1.471 113.826 115.700 -0.671 0.000 2.680 144 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 144 S C 0.160 174.794 174.600 0.058 0.000 1.055 144 S CA -0.342 57.741 58.200 -0.196 0.000 0.849 144 S CB 0.889 63.998 63.200 -0.151 0.000 1.068 144 S HN 0.481 nan 8.310 nan 0.000 0.453 145 V N 0.062 120.011 119.914 0.059 0.000 3.649 145 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 145 V C 0.537 176.654 176.094 0.038 0.000 1.281 145 V CA 0.936 63.275 62.300 0.065 0.000 1.143 145 V CB -0.180 31.605 31.823 -0.063 0.000 0.892 145 V HN 0.748 nan 8.190 nan 0.000 0.441 146 D N 2.065 122.463 120.400 -0.003 0.000 2.631 146 D HA 0.206 4.846 4.640 -0.000 0.000 0.227 146 D C 0.452 176.784 176.300 0.054 0.000 1.146 146 D CA 0.170 54.202 54.000 0.052 0.000 1.009 146 D CB -0.210 40.607 40.800 0.028 0.000 1.057 146 D HN 0.430 nan 8.370 nan 0.000 0.509 147 S N 0.680 116.434 115.700 0.090 0.000 2.605 147 S HA -0.091 4.379 4.470 -0.000 0.000 0.309 147 S C 1.704 176.336 174.600 0.053 0.000 1.257 147 S CA -0.348 57.903 58.200 0.085 0.000 1.033 147 S CB 1.091 64.365 63.200 0.122 0.000 0.742 147 S HN 0.339 nan 8.310 nan 0.000 0.487 148 V N 2.211 122.152 119.914 0.045 0.000 2.951 148 V HA 0.148 4.267 4.120 -0.000 0.000 0.255 148 V C 0.832 176.948 176.094 0.037 0.000 1.088 148 V CA 1.290 63.609 62.300 0.031 0.000 1.109 148 V CB -0.629 31.209 31.823 0.026 0.000 0.724 148 V HN 0.809 nan 8.190 nan 0.000 0.471 149 K N 0.621 121.051 120.400 0.050 0.000 2.580 149 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 149 K C -0.939 175.703 176.600 0.070 0.000 0.936 149 K CA -0.170 56.148 56.287 0.051 0.000 0.852 149 K CB 1.977 34.505 32.500 0.048 0.000 1.329 149 K HN 0.211 nan 8.250 nan 0.000 0.430 150 T N -0.532 114.064 114.554 0.069 0.000 2.916 150 T HA 0.684 5.034 4.350 -0.000 0.000 0.292 150 T C -1.238 173.526 174.700 0.106 0.000 1.055 150 T CA -0.780 61.385 62.100 0.108 0.000 1.009 150 T CB 1.825 70.741 68.868 0.079 0.000 1.118 150 T HN 0.299 nan 8.240 nan 0.000 0.497 151 V N 2.190 122.198 119.914 0.158 0.000 2.709 151 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 151 V C -2.830 173.408 176.094 0.240 0.000 1.062 151 V CA -2.593 59.801 62.300 0.157 0.000 0.901 151 V CB 2.185 34.086 31.823 0.131 0.000 1.003 151 V HN 0.869 nan 8.190 nan 0.000 0.425 152 P HA 0.140 nan 4.420 nan 0.000 0.263 152 P C -1.423 176.089 177.300 0.353 0.000 1.195 152 P CA 0.603 63.849 63.100 0.244 0.000 0.762 152 P CB 0.153 31.946 31.700 0.155 0.000 0.799 153 W N 4.383 125.777 121.300 0.157 0.000 3.274 153 W HA 0.605 5.265 4.660 -0.001 0.000 0.353 153 W C -1.525 175.073 176.519 0.133 0.000 1.147 153 W CA -0.608 56.830 57.345 0.155 0.000 1.054 153 W CB 1.279 30.862 29.460 0.205 0.000 1.510 153 W HN 0.193 nan 8.180 nan 0.000 0.602 154 N N 1.331 119.439 118.700 -0.987 0.000 2.616 154 N HA 0.256 4.996 4.740 -0.000 0.000 0.281 154 N C -2.079 172.646 175.510 -1.309 0.000 1.145 154 N CA -0.233 52.316 53.050 -0.835 0.000 0.919 154 N CB 1.810 40.082 38.487 -0.358 0.000 1.509 154 N HN 0.331 nan 8.380 nan 0.000 0.537 155 S N 2.557 117.585 115.700 -1.120 0.000 2.465 155 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 155 S C -0.599 173.815 174.600 -0.310 0.000 1.201 155 S CA -0.425 57.314 58.200 -0.769 0.000 1.053 155 S CB 0.248 63.174 63.200 -0.458 0.000 0.953 155 S HN 0.344 nan 8.310 nan 0.000 0.488 156 V N 5.750 125.561 119.914 -0.173 0.000 2.318 156 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 156 V C 0.647 176.726 176.094 -0.025 0.000 1.030 156 V CA -0.606 61.643 62.300 -0.085 0.000 0.844 156 V CB 0.955 32.742 31.823 -0.060 0.000 1.015 156 V HN 0.970 nan 8.190 nan 0.000 0.460 157 S N 4.611 120.295 115.700 -0.027 0.000 2.702 157 S HA 0.223 4.693 4.470 -0.000 0.000 0.314 157 S C 1.460 176.064 174.600 0.007 0.000 1.244 157 S CA 1.101 59.297 58.200 -0.006 0.000 1.058 157 S CB -0.238 62.955 63.200 -0.011 0.000 0.783 157 S HN 1.964 nan 8.310 nan 0.000 0.503 158 G N 2.809 111.621 108.800 0.021 0.000 2.148 158 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.254 158 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.254 158 G C 0.135 175.054 174.900 0.032 0.000 0.981 158 G CA 0.168 45.284 45.100 0.025 0.000 0.670 158 G HN 1.533 nan 8.290 nan 0.000 0.528 159 A N -0.063 122.782 122.820 0.041 0.000 2.276 159 A HA 0.746 5.066 4.320 -0.000 0.000 0.316 159 A C 0.359 177.969 177.584 0.044 0.000 1.229 159 A CA -0.230 51.828 52.037 0.035 0.000 0.851 159 A CB 1.530 20.546 19.000 0.026 0.000 1.165 159 A HN 1.067 nan 8.150 nan 0.000 0.513 160 V N 4.033 123.955 119.914 0.013 0.000 2.439 160 V HA 0.175 4.295 4.120 -0.000 0.000 0.271 160 V C 0.184 176.217 176.094 -0.102 0.000 1.040 160 V CA 0.057 62.345 62.300 -0.020 0.000 1.002 160 V CB 0.714 32.530 31.823 -0.011 0.000 1.000 160 V HN 0.589 nan 8.190 nan 0.000 0.477 161 V N 6.297 126.053 119.914 -0.264 0.000 2.532 161 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 161 V C 0.143 175.907 176.094 -0.551 0.000 1.041 161 V CA -0.948 61.083 62.300 -0.450 0.000 0.926 161 V CB 1.846 33.220 31.823 -0.748 0.000 0.992 161 V HN 0.776 nan 8.190 nan 0.000 0.457 162 K N 2.974 123.145 120.400 -0.382 0.000 2.244 162 K HA 0.786 5.106 4.320 -0.000 0.000 0.260 162 K C -1.402 174.965 176.600 -0.388 0.000 0.951 162 K CA -0.560 55.530 56.287 -0.328 0.000 0.826 162 K CB 2.217 34.609 32.500 -0.181 0.000 1.108 162 K HN 0.451 nan 8.250 nan 0.000 0.433 163 V N 1.516 121.127 119.914 -0.504 0.000 2.876 163 V HA 0.449 4.569 4.120 -0.000 0.000 0.312 163 V C -0.511 175.300 176.094 -0.472 0.000 1.085 163 V CA -0.793 61.190 62.300 -0.529 0.000 0.945 163 V CB 2.257 33.616 31.823 -0.773 0.000 1.017 163 V HN 0.763 nan 8.190 nan 0.000 0.428 164 T N 2.844 117.235 114.554 -0.270 0.000 2.879 164 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 164 T C -0.938 173.709 174.700 -0.089 0.000 0.993 164 T CA -0.357 61.643 62.100 -0.166 0.000 0.975 164 T CB 1.659 70.466 68.868 -0.102 0.000 0.981 164 T HN 0.416 nan 8.240 nan 0.000 0.439 165 V N 4.868 124.762 119.914 -0.034 0.000 2.588 165 V HA 0.587 4.707 4.120 -0.000 0.000 0.304 165 V C -0.527 175.602 176.094 0.058 0.000 1.042 165 V CA -0.805 61.529 62.300 0.057 0.000 0.877 165 V CB 1.889 33.810 31.823 0.162 0.000 0.996 165 V HN 0.801 nan 8.190 nan 0.000 0.425 166 I N 4.497 125.070 120.570 0.004 0.000 2.406 166 I HA 0.439 4.608 4.170 -0.000 0.000 0.290 166 I C -1.434 174.597 176.117 -0.143 0.000 0.999 166 I CA -0.754 60.497 61.300 -0.083 0.000 1.124 166 I CB 1.852 39.803 38.000 -0.081 0.000 1.289 166 I HN 0.622 nan 8.210 nan 0.000 0.441 167 Y N 5.498 125.475 120.300 -0.538 0.000 2.341 167 Y HA 0.379 4.929 4.550 -0.000 0.000 0.338 167 Y C -0.810 174.869 175.900 -0.368 0.000 0.965 167 Y CA -1.082 56.645 58.100 -0.621 0.000 1.108 167 Y CB 1.424 39.011 38.460 -1.454 0.000 1.180 167 Y HN 0.514 nan 8.280 nan 0.000 0.458 168 D N 3.114 123.028 120.400 -0.809 0.000 2.441 168 D HA 0.196 4.836 4.640 -0.000 0.000 0.231 168 D C 0.744 176.607 176.300 -0.728 0.000 1.073 168 D CA 0.033 53.692 54.000 -0.569 0.000 0.850 168 D CB 1.272 41.872 40.800 -0.334 0.000 1.062 168 D HN 0.540 nan 8.370 nan 0.000 0.524 169 S N 2.408 117.803 115.700 -0.508 0.000 2.359 169 S HA -0.267 4.202 4.470 -0.000 0.000 0.224 169 S C 1.995 176.483 174.600 -0.187 0.000 1.035 169 S CA 1.500 59.527 58.200 -0.288 0.000 1.018 169 S CB -0.770 62.410 63.200 -0.034 0.000 0.876 169 S HN 0.504 nan 8.310 nan 0.000 0.448 170 S N 2.305 117.914 115.700 -0.151 0.000 2.365 170 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 170 S C 2.113 176.648 174.600 -0.108 0.000 1.039 170 S CA 1.916 60.056 58.200 -0.101 0.000 1.033 170 S CB -1.753 61.397 63.200 -0.084 0.000 0.887 170 S HN 0.918 nan 8.310 nan 0.000 0.447 171 T N -2.060 112.403 114.554 -0.151 0.000 3.022 171 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 171 T C 0.387 175.006 174.700 -0.134 0.000 1.060 171 T CA 0.111 62.138 62.100 -0.121 0.000 1.013 171 T CB -0.569 68.233 68.868 -0.111 0.000 0.982 171 T HN 0.464 nan 8.240 nan 0.000 0.508 172 K N 1.297 121.553 120.400 -0.240 0.000 3.162 172 K HA -0.110 4.209 4.320 -0.000 0.000 0.268 172 K C -0.839 175.697 176.600 -0.106 0.000 1.062 172 K CA 0.633 56.793 56.287 -0.213 0.000 0.769 172 K CB -2.394 30.102 32.500 -0.007 0.000 1.274 172 K HN 0.425 nan 8.250 nan 0.000 0.478 173 T N 1.411 115.832 114.554 -0.222 0.000 2.801 173 T HA 0.359 4.709 4.350 -0.000 0.000 0.306 173 T C -0.447 174.244 174.700 -0.014 0.000 1.020 173 T CA -0.700 61.357 62.100 -0.072 0.000 0.948 173 T CB 0.789 69.607 68.868 -0.083 0.000 0.962 173 T HN 0.200 nan 8.240 nan 0.000 0.465 174 L N 4.411 125.739 121.223 0.175 0.000 2.283 174 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 174 L C -0.241 176.707 176.870 0.129 0.000 1.073 174 L CA 0.357 55.350 54.840 0.255 0.000 0.822 174 L CB 0.314 42.559 42.059 0.310 0.000 1.186 174 L HN 0.473 nan 8.230 nan 0.000 0.436 175 S N 4.121 119.871 115.700 0.083 0.000 2.478 175 S HA 0.754 5.224 4.470 -0.000 0.000 0.312 175 S C -0.688 173.946 174.600 0.058 0.000 1.094 175 S CA -0.673 57.558 58.200 0.051 0.000 1.081 175 S CB 1.735 64.939 63.200 0.008 0.000 1.007 175 S HN 0.391 nan 8.310 nan 0.000 0.475 176 V N 1.651 121.600 119.914 0.057 0.000 2.628 176 V HA 0.892 5.011 4.120 -0.000 0.000 0.306 176 V C -0.186 175.925 176.094 0.028 0.000 1.045 176 V CA -0.879 61.453 62.300 0.054 0.000 0.905 176 V CB 1.641 33.510 31.823 0.077 0.000 0.997 176 V HN 0.983 nan 8.190 nan 0.000 0.436 177 A N 3.701 126.523 122.820 0.004 0.000 2.466 177 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 177 A C -0.797 176.767 177.584 -0.034 0.000 1.234 177 A CA -0.459 51.572 52.037 -0.009 0.000 0.752 177 A CB 1.045 20.031 19.000 -0.023 0.000 1.153 177 A HN 0.689 nan 8.150 nan 0.000 0.458 178 V N 2.226 122.136 119.914 -0.008 0.000 2.432 178 V HA 0.381 4.501 4.120 -0.000 0.000 0.271 178 V C 0.410 176.493 176.094 -0.018 0.000 1.046 178 V CA -0.040 62.235 62.300 -0.042 0.000 0.945 178 V CB 1.187 32.985 31.823 -0.041 0.000 0.992 178 V HN 0.775 nan 8.190 nan 0.000 0.471 179 T N 5.208 119.722 114.554 -0.068 0.000 2.929 179 T HA 0.296 4.645 4.350 -0.000 0.000 0.331 179 T C 0.217 174.910 174.700 -0.012 0.000 1.120 179 T CA -0.400 61.681 62.100 -0.031 0.000 0.973 179 T CB -0.090 68.742 68.868 -0.060 0.000 1.036 179 T HN 0.712 nan 8.240 nan 0.000 0.502 180 N N 1.712 120.454 118.700 0.070 0.000 2.340 180 N HA 0.044 4.784 4.740 -0.000 0.000 0.236 180 N C 1.207 176.736 175.510 0.031 0.000 1.296 180 N CA -0.219 52.888 53.050 0.095 0.000 0.896 180 N CB 0.456 39.029 38.487 0.143 0.000 1.127 180 N HN 0.507 nan 8.380 nan 0.000 0.442 181 D N -0.024 120.389 120.400 0.023 0.000 2.221 181 D HA -0.186 4.454 4.640 -0.000 0.000 0.204 181 D C 0.749 177.053 176.300 0.007 0.000 0.982 181 D CA 1.235 55.238 54.000 0.005 0.000 0.857 181 D CB -0.168 40.635 40.800 0.005 0.000 0.934 181 D HN 0.757 nan 8.370 nan 0.000 0.475 182 N N -2.036 116.673 118.700 0.015 0.000 2.314 182 N HA 0.120 4.859 4.740 -0.000 0.000 0.200 182 N C 1.350 176.869 175.510 0.015 0.000 1.135 182 N CA 0.461 53.519 53.050 0.013 0.000 0.835 182 N CB 0.676 39.171 38.487 0.013 0.000 0.989 182 N HN 0.188 nan 8.380 nan 0.000 0.478 183 G N 0.521 109.330 108.800 0.016 0.000 2.317 183 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.227 183 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.227 183 G C -0.317 174.598 174.900 0.024 0.000 1.042 183 G CA 0.157 45.266 45.100 0.014 0.000 0.623 183 G HN 0.459 nan 8.290 nan 0.000 0.509 184 D N 1.447 121.869 120.400 0.038 0.000 2.443 184 D HA 0.453 5.093 4.640 -0.000 0.000 0.234 184 D C 1.160 177.498 176.300 0.064 0.000 1.172 184 D CA 0.957 54.988 54.000 0.052 0.000 0.878 184 D CB 0.690 41.531 40.800 0.068 0.000 1.204 184 D HN 0.967 nan 8.370 nan 0.000 0.453 185 I N -2.699 117.909 120.570 0.063 0.000 2.693 185 I HA 0.625 4.795 4.170 -0.000 0.000 0.303 185 I C -0.606 175.566 176.117 0.092 0.000 1.025 185 I CA -0.640 60.697 61.300 0.063 0.000 1.086 185 I CB 2.399 40.419 38.000 0.032 0.000 1.268 185 I HN 0.020 nan 8.210 nan 0.000 0.440 186 T N 2.388 117.001 114.554 0.098 0.000 2.876 186 T HA 0.685 5.034 4.350 -0.000 0.000 0.289 186 T C -0.404 174.338 174.700 0.069 0.000 1.014 186 T CA -0.599 61.572 62.100 0.117 0.000 0.986 186 T CB 1.841 70.821 68.868 0.186 0.000 1.021 186 T HN 0.924 nan 8.240 nan 0.000 0.458 187 T N -0.027 114.567 114.554 0.066 0.000 2.900 187 T HA 0.827 5.177 4.350 -0.000 0.000 0.303 187 T C -1.006 173.725 174.700 0.051 0.000 1.142 187 T CA -0.839 61.290 62.100 0.047 0.000 1.007 187 T CB 1.627 70.517 68.868 0.036 0.000 1.156 187 T HN 0.722 nan 8.240 nan 0.000 0.490 188 I N 0.949 121.545 120.570 0.044 0.000 2.722 188 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 188 I C -1.554 174.592 176.117 0.047 0.000 1.267 188 I CA -0.789 60.538 61.300 0.047 0.000 1.036 188 I CB 1.668 39.696 38.000 0.046 0.000 1.281 188 I HN 1.227 nan 8.210 nan 0.000 0.423 189 A N 5.243 128.090 122.820 0.046 0.000 2.515 189 A HA 0.922 5.241 4.320 -0.000 0.000 0.296 189 A C -1.396 176.219 177.584 0.053 0.000 1.094 189 A CA -0.438 51.628 52.037 0.049 0.000 0.718 189 A CB 2.146 21.165 19.000 0.031 0.000 1.307 189 A HN 0.629 nan 8.150 nan 0.000 0.408 190 Q N -0.265 119.573 119.800 0.064 0.000 2.594 190 Q HA 0.499 4.839 4.340 -0.000 0.000 0.278 190 Q C -2.265 173.780 176.000 0.074 0.000 0.961 190 Q CA -0.416 55.425 55.803 0.063 0.000 0.844 190 Q CB 1.880 30.660 28.738 0.071 0.000 1.475 190 Q HN 0.814 nan 8.270 nan 0.000 0.389 191 V N 2.893 122.840 119.914 0.056 0.000 2.385 191 V HA 0.609 4.729 4.120 -0.000 0.000 0.269 191 V C -0.732 175.408 176.094 0.078 0.000 1.043 191 V CA -0.287 62.047 62.300 0.057 0.000 0.906 191 V CB 1.200 33.038 31.823 0.025 0.000 0.995 191 V HN 0.585 nan 8.190 nan 0.000 0.467 192 V N 4.235 124.228 119.914 0.131 0.000 2.488 192 V HA 0.296 4.416 4.120 -0.000 0.000 0.293 192 V C -0.344 175.840 176.094 0.150 0.000 1.027 192 V CA -0.736 61.638 62.300 0.122 0.000 0.862 192 V CB 1.944 33.847 31.823 0.133 0.000 1.008 192 V HN 0.810 nan 8.190 nan 0.000 0.428 193 D N 4.508 124.950 120.400 0.070 0.000 2.455 193 D HA 0.204 4.844 4.640 -0.000 0.000 0.234 193 D C 1.272 177.570 176.300 -0.004 0.000 1.224 193 D CA 0.164 54.186 54.000 0.036 0.000 0.999 193 D CB 0.650 41.436 40.800 -0.023 0.000 1.072 193 D HN 0.475 nan 8.370 nan 0.000 0.514 194 L N 2.686 123.941 121.223 0.053 0.000 2.021 194 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 194 L C 2.436 179.198 176.870 -0.181 0.000 1.074 194 L CA 1.251 56.080 54.840 -0.018 0.000 0.760 194 L CB -0.387 41.691 42.059 0.032 0.000 0.889 194 L HN 0.379 nan 8.230 nan 0.000 0.433 195 K N 0.322 120.486 120.400 -0.393 0.000 2.218 195 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 195 K C 1.629 177.805 176.600 -0.707 0.000 1.046 195 K CA 1.457 57.109 56.287 -1.059 0.000 0.933 195 K CB -0.006 31.904 32.500 -0.984 0.000 0.728 195 K HN 0.348 nan 8.250 nan 0.000 0.454 196 A N -0.301 122.326 122.820 -0.321 0.000 2.348 196 A HA 0.120 4.439 4.320 -0.000 0.000 0.224 196 A C 1.186 178.734 177.584 -0.060 0.000 1.227 196 A CA -0.019 51.916 52.037 -0.170 0.000 0.885 196 A CB 0.288 19.215 19.000 -0.122 0.000 0.933 196 A HN 0.080 nan 8.150 nan 0.000 0.506 197 K N -1.099 119.281 120.400 -0.033 0.000 2.474 197 K HA 0.428 4.747 4.320 -0.000 0.000 0.202 197 K C -0.194 176.478 176.600 0.121 0.000 1.248 197 K CA 0.444 56.756 56.287 0.042 0.000 0.946 197 K CB 0.431 32.934 32.500 0.006 0.000 1.102 197 K HN 0.408 nan 8.250 nan 0.000 0.541 198 L N 2.030 123.304 121.223 0.086 0.000 2.350 198 L HA 0.444 4.783 4.340 -0.000 0.000 0.260 198 L C -2.407 174.633 176.870 0.283 0.000 1.015 198 L CA -2.199 52.681 54.840 0.067 0.000 0.821 198 L CB 2.239 44.278 42.059 -0.034 0.000 1.370 198 L HN -0.140 nan 8.230 nan 0.000 0.416 199 P HA 0.079 nan 4.420 nan 0.000 0.274 199 P C -0.152 177.254 177.300 0.177 0.000 1.260 199 P CA -0.194 63.038 63.100 0.220 0.000 0.793 199 P CB 0.742 32.469 31.700 0.045 0.000 1.048 200 E N -0.098 119.915 120.200 -0.312 0.000 2.118 200 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 200 E C 0.477 176.893 176.600 -0.306 0.000 0.992 200 E CA 1.224 57.109 56.400 -0.858 0.000 0.804 200 E CB -0.063 29.104 29.700 -0.888 0.000 0.741 200 E HN 0.372 nan 8.360 nan 0.000 0.458 201 R N 0.465 120.865 120.500 -0.167 0.000 2.445 201 R HA 0.366 4.705 4.340 -0.000 0.000 0.308 201 R C -0.510 175.748 176.300 -0.071 0.000 0.961 201 R CA -0.469 55.583 56.100 -0.080 0.000 0.862 201 R CB 1.932 32.187 30.300 -0.076 0.000 1.144 201 R HN -0.067 nan 8.270 nan 0.000 0.447 202 V N -1.375 118.496 119.914 -0.071 0.000 3.165 202 V HA 0.658 4.777 4.120 -0.000 0.000 0.309 202 V C -1.020 174.955 176.094 -0.200 0.000 1.267 202 V CA -1.174 61.020 62.300 -0.177 0.000 1.067 202 V CB 2.419 34.071 31.823 -0.285 0.000 1.082 202 V HN 0.604 nan 8.190 nan 0.000 0.451 203 K N 0.390 120.577 120.400 -0.355 0.000 2.427 203 K HA 0.685 5.005 4.320 -0.000 0.000 0.252 203 K C -2.031 174.187 176.600 -0.637 0.000 0.931 203 K CA -0.290 55.811 56.287 -0.311 0.000 0.793 203 K CB 2.412 34.772 32.500 -0.233 0.000 1.211 203 K HN 0.574 nan 8.250 nan 0.000 0.426 204 F N 0.787 120.501 119.950 -0.393 0.000 2.415 204 F HA 0.590 5.116 4.527 -0.000 0.000 0.348 204 F C 0.910 176.338 175.800 -0.619 0.000 1.119 204 F CA -0.128 57.515 58.000 -0.595 0.000 1.069 204 F CB 1.968 40.727 39.000 -0.402 0.000 1.124 204 F HN 0.625 nan 8.300 nan 0.000 0.472 205 G N 1.912 110.023 108.800 -1.149 0.000 2.663 205 G HA2 0.670 4.630 3.960 -0.000 0.000 0.299 205 G HA3 0.670 4.630 3.960 -0.000 0.000 0.299 205 G C -2.156 172.066 174.900 -1.130 0.000 1.372 205 G CA -0.724 43.733 45.100 -1.072 0.000 0.781 205 G HN 0.298 nan 8.290 nan 0.000 0.491 206 F N 0.353 120.133 119.950 -0.283 0.000 2.507 206 F HA 0.722 5.248 4.527 -0.001 0.000 0.325 206 F C 0.487 176.281 175.800 -0.010 0.000 1.116 206 F CA -0.707 57.213 58.000 -0.135 0.000 0.930 206 F CB 2.743 41.535 39.000 -0.346 0.000 1.146 206 F HN 0.462 nan 8.300 nan 0.000 0.447 207 S N 2.219 117.965 115.700 0.076 0.000 2.536 207 S HA 0.936 5.406 4.470 -0.000 0.000 0.287 207 S C -1.019 173.438 174.600 -0.238 0.000 1.101 207 S CA -0.290 57.801 58.200 -0.182 0.000 0.950 207 S CB 1.410 64.286 63.200 -0.541 0.000 1.056 207 S HN 0.914 nan 8.310 nan 0.000 0.481 208 A N 2.080 124.723 122.820 -0.295 0.000 2.486 208 A HA 1.000 5.320 4.320 -0.000 0.000 0.289 208 A C -0.561 176.794 177.584 -0.381 0.000 1.176 208 A CA -0.398 51.369 52.037 -0.450 0.000 0.757 208 A CB 1.472 20.040 19.000 -0.721 0.000 1.337 208 A HN 1.887 nan 8.150 nan 0.000 0.423 209 S N -1.295 114.164 115.700 -0.402 0.000 2.558 209 S HA 0.720 5.190 4.470 -0.000 0.000 0.277 209 S C -0.421 174.094 174.600 -0.141 0.000 1.143 209 S CA -0.024 58.041 58.200 -0.227 0.000 0.865 209 S CB 0.828 63.921 63.200 -0.178 0.000 1.102 209 S HN 2.218 nan 8.310 nan 0.000 0.454 210 G N 0.633 109.372 108.800 -0.101 0.000 2.714 210 G HA2 0.811 4.771 3.960 -0.000 0.000 0.292 210 G HA3 0.811 4.771 3.960 -0.000 0.000 0.292 210 G C -0.221 174.616 174.900 -0.106 0.000 1.308 210 G CA -0.244 44.810 45.100 -0.077 0.000 0.964 210 G HN 1.567 nan 8.290 nan 0.000 0.484 211 S N -0.985 114.639 115.700 -0.127 0.000 3.206 211 S HA 0.491 4.961 4.470 -0.000 0.000 0.261 211 S C 1.333 175.872 174.600 -0.101 0.000 1.020 211 S CA -0.397 57.728 58.200 -0.124 0.000 1.078 211 S CB 0.481 63.575 63.200 -0.175 0.000 1.301 211 S HN 0.510 nan 8.310 nan 0.000 0.677 212 L N 0.412 121.591 121.223 -0.073 0.000 2.062 212 L HA 0.317 4.656 4.340 -0.000 0.000 0.202 212 L C 2.431 179.323 176.870 0.036 0.000 1.079 212 L CA 1.542 56.368 54.840 -0.023 0.000 0.755 212 L CB -1.005 41.047 42.059 -0.011 0.000 0.913 212 L HN 0.861 nan 8.230 nan 0.000 0.445 213 G N -0.920 107.904 108.800 0.039 0.000 2.430 213 G HA2 0.000 3.960 3.960 -0.000 0.000 0.216 213 G HA3 0.000 3.960 3.960 -0.000 0.000 0.216 213 G C 0.739 175.749 174.900 0.184 0.000 1.146 213 G CA 0.439 45.618 45.100 0.132 0.000 0.793 213 G HN 0.465 nan 8.290 nan 0.000 0.537 214 G N 0.037 108.844 108.800 0.013 0.000 2.325 214 G HA2 0.625 4.585 3.960 -0.000 0.000 0.298 214 G HA3 0.625 4.585 3.960 -0.000 0.000 0.298 214 G C -0.558 174.302 174.900 -0.067 0.000 1.134 214 G CA -0.632 44.468 45.100 0.001 0.000 0.876 214 G HN 0.306 nan 8.290 nan 0.000 0.452 215 R N 1.041 121.515 120.500 -0.045 0.000 2.663 215 R HA 0.534 4.874 4.340 -0.000 0.000 0.267 215 R C -0.873 175.390 176.300 -0.062 0.000 1.038 215 R CA -0.854 55.140 56.100 -0.176 0.000 0.886 215 R CB 2.393 32.308 30.300 -0.641 0.000 1.249 215 R HN 0.837 nan 8.270 nan 0.000 0.463 216 Q N 1.101 120.853 119.800 -0.079 0.000 2.804 216 Q HA 0.424 4.764 4.340 -0.000 0.000 0.302 216 Q C -1.375 174.485 176.000 -0.233 0.000 0.885 216 Q CA -0.963 54.759 55.803 -0.135 0.000 0.759 216 Q CB 1.125 29.755 28.738 -0.181 0.000 1.465 216 Q HN 0.460 nan 8.270 nan 0.000 0.432 217 I N 1.849 122.279 120.570 -0.233 0.000 2.342 217 I HA 0.300 4.469 4.170 -0.000 0.000 0.291 217 I C -0.905 175.021 176.117 -0.319 0.000 1.010 217 I CA -0.556 60.637 61.300 -0.177 0.000 1.308 217 I CB 0.557 38.516 38.000 -0.068 0.000 1.400 217 I HN 0.549 nan 8.210 nan 0.000 0.488 218 H N 6.634 125.685 119.070 -0.033 0.000 2.587 218 H HA 0.570 5.126 4.556 -0.001 0.000 0.325 218 H C -0.863 174.434 175.328 -0.051 0.000 1.012 218 H CA -0.454 55.560 56.048 -0.057 0.000 1.213 218 H CB 1.245 30.951 29.762 -0.093 0.000 1.431 218 H HN 0.370 nan 8.280 nan 0.000 0.492 219 L N 4.191 125.454 121.223 0.066 0.000 2.356 219 L HA 0.415 4.754 4.340 -0.000 0.000 0.277 219 L C -0.706 176.183 176.870 0.031 0.000 0.996 219 L CA -0.855 54.011 54.840 0.044 0.000 0.822 219 L CB 1.782 43.881 42.059 0.066 0.000 1.256 219 L HN 0.534 nan 8.230 nan 0.000 0.413 220 I N 3.393 123.918 120.570 -0.076 0.000 2.312 220 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 220 I C 0.995 177.145 176.117 0.056 0.000 1.008 220 I CA -0.032 61.164 61.300 -0.174 0.000 1.226 220 I CB 1.423 39.085 38.000 -0.564 0.000 1.371 220 I HN 0.717 nan 8.210 nan 0.000 0.468 221 R N 3.272 123.878 120.500 0.176 0.000 2.075 221 R HA 0.078 4.417 4.340 -0.000 0.000 0.220 221 R C 0.398 176.938 176.300 0.401 0.000 1.118 221 R CA 0.699 56.955 56.100 0.260 0.000 0.986 221 R CB 0.203 30.607 30.300 0.173 0.000 0.884 221 R HN 0.773 nan 8.270 nan 0.000 0.439 222 S N -1.686 114.266 115.700 0.421 0.000 2.570 222 S HA 0.503 4.972 4.470 -0.000 0.000 0.270 222 S C -1.999 173.022 174.600 0.702 0.000 1.149 222 S CA -0.983 57.491 58.200 0.457 0.000 0.837 222 S CB 2.215 65.581 63.200 0.276 0.000 1.124 222 S HN 0.274 nan 8.310 nan 0.000 0.465 223 W N 2.050 123.651 121.300 0.501 0.000 3.439 223 W HA 0.664 5.323 4.660 -0.000 0.000 0.323 223 W C -1.492 175.351 176.519 0.541 0.000 1.174 223 W CA -0.334 57.413 57.345 0.670 0.000 1.224 223 W CB 1.699 31.753 29.460 0.990 0.000 1.348 223 W HN 1.237 nan 8.180 nan 0.000 0.498 224 S N 5.015 120.937 115.700 0.370 0.000 2.547 224 S HA 0.855 5.324 4.470 -0.000 0.000 0.281 224 S C -1.560 172.882 174.600 -0.264 0.000 1.118 224 S CA -0.603 57.550 58.200 -0.078 0.000 0.947 224 S CB 2.133 65.323 63.200 -0.018 0.000 1.053 224 S HN 0.618 nan 8.310 nan 0.000 0.482 225 F N 1.264 120.602 119.950 -1.020 0.000 2.591 225 F HA 0.747 5.274 4.527 -0.000 0.000 0.309 225 F C -1.302 173.968 175.800 -0.884 0.000 1.098 225 F CA -0.051 57.340 58.000 -1.015 0.000 0.937 225 F CB 2.257 40.288 39.000 -1.615 0.000 1.250 225 F HN 0.716 nan 8.300 nan 0.000 0.447 226 T N 3.278 117.073 114.554 -1.265 0.000 3.237 226 T HA 0.490 4.840 4.350 -0.000 0.000 0.319 226 T C -1.418 172.768 174.700 -0.856 0.000 1.037 226 T CA -0.816 60.776 62.100 -0.846 0.000 1.048 226 T CB 1.336 69.940 68.868 -0.441 0.000 1.081 226 T HN 0.728 nan 8.240 nan 0.000 0.455 227 S N 1.884 117.234 115.700 -0.584 0.000 2.542 227 S HA 0.890 5.360 4.470 -0.000 0.000 0.293 227 S C -0.790 173.780 174.600 -0.050 0.000 1.089 227 S CA -0.728 57.337 58.200 -0.226 0.000 0.961 227 S CB 2.125 65.308 63.200 -0.029 0.000 1.062 227 S HN 0.501 nan 8.310 nan 0.000 0.483 228 T N 2.714 117.279 114.554 0.020 0.000 2.881 228 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 228 T C -1.509 173.240 174.700 0.081 0.000 1.000 228 T CA -0.484 61.636 62.100 0.033 0.000 0.978 228 T CB 1.291 70.157 68.868 -0.004 0.000 0.997 228 T HN 0.670 nan 8.240 nan 0.000 0.443 229 L N 3.951 125.225 121.223 0.085 0.000 2.356 229 L HA 0.665 5.005 4.340 -0.000 0.000 0.277 229 L C -1.083 175.830 176.870 0.072 0.000 0.996 229 L CA -0.858 54.044 54.840 0.103 0.000 0.822 229 L CB 0.933 43.068 42.059 0.126 0.000 1.256 229 L HN 0.540 nan 8.230 nan 0.000 0.413 230 I N 3.612 124.223 120.570 0.069 0.000 2.556 230 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 230 I C 0.829 176.978 176.117 0.054 0.000 1.114 230 I CA 0.642 61.971 61.300 0.050 0.000 1.418 230 I CB 1.243 39.269 38.000 0.043 0.000 1.394 230 I HN 0.763 nan 8.210 nan 0.000 0.552 231 T N 1.469 116.047 114.554 0.041 0.000 3.278 231 T HA 0.536 4.886 4.350 -0.000 0.000 0.246 231 T C 0.008 174.726 174.700 0.031 0.000 1.281 231 T CA -0.545 61.578 62.100 0.038 0.000 1.281 231 T CB -0.065 68.822 68.868 0.031 0.000 1.064 231 T HN 0.701 nan 8.240 nan 0.000 0.628 232 T N 0.000 114.574 114.554 0.033 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 68.880 68.868 0.020 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658