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_H 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 E N 1.685 121.911 120.200 0.044 0.000 1.858 2 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 2 E C -0.554 176.083 176.600 0.062 0.000 1.215 2 E CA 0.356 56.788 56.400 0.053 0.000 0.952 2 E CB 0.132 29.870 29.700 0.062 0.000 1.058 2 E HN 0.309 nan 8.360 nan 0.000 0.407 3 T N 2.809 117.391 114.554 0.047 0.000 2.824 3 T HA 0.391 4.741 4.350 -0.000 0.000 0.280 3 T C -0.797 173.935 174.700 0.054 0.000 0.995 3 T CA -0.517 61.605 62.100 0.038 0.000 1.009 3 T CB 1.558 70.429 68.868 0.004 0.000 0.955 3 T HN 0.138 nan 8.240 nan 0.000 0.452 4 V N 3.744 123.700 119.914 0.069 0.000 2.483 4 V HA 0.689 4.809 4.120 -0.000 0.000 0.297 4 V C -0.558 175.562 176.094 0.043 0.000 1.027 4 V CA -0.664 61.707 62.300 0.117 0.000 0.855 4 V CB 1.763 33.724 31.823 0.230 0.000 0.995 4 V HN 1.082 nan 8.190 nan 0.000 0.424 5 S N 4.965 120.659 115.700 -0.010 0.000 2.540 5 S HA 0.936 5.406 4.470 -0.000 0.000 0.275 5 S C -1.043 173.466 174.600 -0.151 0.000 1.123 5 S CA -0.757 57.333 58.200 -0.184 0.000 0.907 5 S CB 2.220 65.303 63.200 -0.196 0.000 1.081 5 S HN 0.932 nan 8.310 nan 0.000 0.476 6 F N -0.599 119.173 119.950 -0.297 0.000 2.631 6 F HA 0.863 5.390 4.527 0.000 0.000 0.308 6 F C -1.219 174.244 175.800 -0.562 0.000 1.097 6 F CA -1.102 56.609 58.000 -0.481 0.000 0.952 6 F CB 1.157 39.722 39.000 -0.725 0.000 1.307 6 F HN 0.670 nan 8.300 nan 0.000 0.450 7 N N 0.883 119.377 118.700 -0.344 0.000 2.225 7 N HA 0.692 5.432 4.740 -0.000 0.000 0.298 7 N C -2.225 172.997 175.510 -0.480 0.000 1.076 7 N CA -0.631 52.233 53.050 -0.309 0.000 0.792 7 N CB 1.798 40.177 38.487 -0.180 0.000 1.498 7 N HN 0.666 nan 8.380 nan 0.000 0.474 8 F N 2.165 122.149 119.950 0.056 0.000 2.828 8 F HA 0.372 4.899 4.527 -0.000 0.000 0.355 8 F C 0.818 176.493 175.800 -0.208 0.000 1.200 8 F CA -0.816 57.131 58.000 -0.089 0.000 1.062 8 F CB 1.456 40.444 39.000 -0.020 0.000 1.351 8 F HN 0.471 nan 8.300 nan 0.000 0.504 9 N N 1.050 119.744 118.700 -0.010 0.000 2.446 9 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 9 N C 0.038 175.456 175.510 -0.153 0.000 1.054 9 N CA 0.500 53.520 53.050 -0.051 0.000 0.905 9 N CB 0.532 39.008 38.487 -0.018 0.000 0.973 9 N HN 0.553 nan 8.380 nan 0.000 0.448 10 S N -1.140 114.381 115.700 -0.297 0.000 2.578 10 S HA 0.582 5.052 4.470 -0.000 0.000 0.272 10 S C -1.003 173.288 174.600 -0.515 0.000 1.145 10 S CA -0.942 57.047 58.200 -0.352 0.000 0.835 10 S CB 0.970 64.113 63.200 -0.094 0.000 1.104 10 S HN -0.042 nan 8.310 nan 0.000 0.458 11 F N 1.040 121.034 119.950 0.074 0.000 2.629 11 F HA 0.911 5.438 4.527 -0.000 0.000 0.386 11 F C 0.637 176.471 175.800 0.056 0.000 1.135 11 F CA -0.126 57.891 58.000 0.028 0.000 1.116 11 F CB 1.586 40.594 39.000 0.013 0.000 1.426 11 F HN 1.067 nan 8.300 nan 0.000 0.501 12 S N -1.406 114.476 115.700 0.303 0.000 2.709 12 S HA 0.226 4.696 4.470 -0.000 0.000 0.305 12 S C -1.610 173.029 174.600 0.066 0.000 0.974 12 S CA -1.351 56.930 58.200 0.135 0.000 0.837 12 S CB 0.330 63.584 63.200 0.090 0.000 1.032 12 S HN 0.562 nan 8.310 nan 0.000 0.461 13 E N 1.062 121.178 120.200 -0.141 0.000 2.459 13 E HA 0.420 4.770 4.350 -0.000 0.000 0.264 13 E C 1.424 177.962 176.600 -0.103 0.000 1.055 13 E CA 1.021 57.221 56.400 -0.334 0.000 0.957 13 E CB -0.033 29.462 29.700 -0.343 0.000 0.952 13 E HN 1.436 nan 8.360 nan 0.000 0.448 14 G N 3.051 111.810 108.800 -0.069 0.000 5.005 14 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.251 14 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.251 14 G C 0.279 175.223 174.900 0.073 0.000 1.536 14 G CA -0.018 45.086 45.100 0.007 0.000 1.060 14 G HN 0.784 nan 8.290 nan 0.000 0.683 15 N N 3.441 122.197 118.700 0.094 0.000 1.819 15 N HA -0.010 4.730 4.740 -0.000 0.000 0.306 15 N C -0.876 174.696 175.510 0.104 0.000 1.336 15 N CA 0.357 53.475 53.050 0.113 0.000 0.875 15 N CB 0.539 39.119 38.487 0.156 0.000 1.195 15 N HN 0.362 nan 8.380 nan 0.000 0.493 16 P HA -0.093 nan 4.420 nan 0.000 0.242 16 P C 0.212 177.491 177.300 -0.035 0.000 1.198 16 P CA 0.584 63.694 63.100 0.017 0.000 0.756 16 P CB 0.070 31.773 31.700 0.004 0.000 0.911 17 A N -0.533 122.285 122.820 -0.003 0.000 2.275 17 A HA 0.273 4.593 4.320 -0.000 0.000 0.212 17 A C 1.017 178.506 177.584 -0.158 0.000 1.201 17 A CA 0.162 52.160 52.037 -0.066 0.000 0.843 17 A CB -0.195 18.914 19.000 0.182 0.000 0.873 17 A HN 0.193 nan 8.150 nan 0.000 0.492 18 I N -0.294 120.204 120.570 -0.121 0.000 2.722 18 I HA 0.230 4.400 4.170 -0.000 0.000 0.295 18 I C -1.240 174.725 176.117 -0.253 0.000 1.161 18 I CA -0.644 60.505 61.300 -0.252 0.000 1.032 18 I CB 2.411 40.188 38.000 -0.370 0.000 1.244 18 I HN 0.128 nan 8.210 nan 0.000 0.421 19 N N 4.760 123.241 118.700 -0.364 0.000 2.392 19 N HA 0.557 5.297 4.740 -0.000 0.000 0.283 19 N C -1.545 173.716 175.510 -0.415 0.000 1.003 19 N CA -0.567 52.343 53.050 -0.234 0.000 0.892 19 N CB 1.701 40.099 38.487 -0.149 0.000 1.193 19 N HN 0.221 nan 8.380 nan 0.000 0.487 20 F N 1.251 121.158 119.950 -0.071 0.000 2.421 20 F HA 0.395 4.922 4.527 -0.000 0.000 0.337 20 F C 0.431 176.198 175.800 -0.055 0.000 1.105 20 F CA -0.506 57.452 58.000 -0.070 0.000 1.049 20 F CB 1.414 40.372 39.000 -0.070 0.000 1.139 20 F HN 0.181 nan 8.300 nan 0.000 0.479 21 Q N 1.336 121.181 119.800 0.076 0.000 2.305 21 Q HA 0.583 4.923 4.340 -0.000 0.000 0.271 21 Q C 0.124 176.135 176.000 0.019 0.000 1.046 21 Q CA -0.637 55.184 55.803 0.031 0.000 0.798 21 Q CB 2.673 31.407 28.738 -0.008 0.000 1.286 21 Q HN 0.970 nan 8.270 nan 0.000 0.435 22 G N 2.185 110.990 108.800 0.009 0.000 2.593 22 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 22 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 22 G C -0.250 174.651 174.900 0.002 0.000 1.312 22 G CA -0.146 44.949 45.100 -0.008 0.000 0.896 22 G HN 0.733 nan 8.290 nan 0.000 0.574 23 D N 0.515 120.907 120.400 -0.014 0.000 2.389 23 D HA 0.158 4.798 4.640 -0.000 0.000 0.250 23 D C 1.535 177.837 176.300 0.004 0.000 1.136 23 D CA 0.710 54.703 54.000 -0.012 0.000 0.945 23 D CB -0.458 40.326 40.800 -0.027 0.000 0.890 23 D HN 0.516 nan 8.370 nan 0.000 0.525 24 V N 0.277 120.213 119.914 0.036 0.000 2.999 24 V HA 0.224 4.344 4.120 -0.000 0.000 0.307 24 V C 0.911 177.038 176.094 0.055 0.000 1.084 24 V CA 0.216 62.568 62.300 0.086 0.000 1.155 24 V CB 1.239 33.202 31.823 0.235 0.000 0.975 24 V HN 0.209 nan 8.190 nan 0.000 0.490 25 T N 2.618 117.203 114.554 0.050 0.000 2.957 25 T HA 0.493 4.843 4.350 -0.000 0.000 0.336 25 T C -1.381 173.323 174.700 0.007 0.000 1.462 25 T CA -0.470 61.619 62.100 -0.018 0.000 1.073 25 T CB 1.576 70.433 68.868 -0.019 0.000 1.319 25 T HN 0.399 nan 8.240 nan 0.000 0.485 26 V N 5.369 125.259 119.914 -0.040 0.000 2.427 26 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 26 V C 0.482 176.588 176.094 0.020 0.000 1.034 26 V CA -0.763 61.548 62.300 0.019 0.000 0.893 26 V CB 1.297 33.120 31.823 -0.001 0.000 0.982 26 V HN 0.827 nan 8.190 nan 0.000 0.452 27 L N 3.104 124.358 121.223 0.052 0.000 2.469 27 L HA 0.273 4.613 4.340 -0.000 0.000 0.253 27 L C 1.896 178.788 176.870 0.037 0.000 1.143 27 L CA -0.047 54.817 54.840 0.040 0.000 0.804 27 L CB 1.243 43.332 42.059 0.050 0.000 1.214 27 L HN 0.859 nan 8.230 nan 0.000 0.476 28 S N -0.429 115.287 115.700 0.026 0.000 2.400 28 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 28 S C 1.013 175.630 174.600 0.029 0.000 1.025 28 S CA 1.489 59.702 58.200 0.022 0.000 0.993 28 S CB -0.863 62.347 63.200 0.016 0.000 0.808 28 S HN 0.869 nan 8.310 nan 0.000 0.478 29 N N 0.145 118.867 118.700 0.037 0.000 2.276 29 N HA 0.385 5.125 4.740 -0.000 0.000 0.212 29 N C 1.037 176.577 175.510 0.050 0.000 1.127 29 N CA 0.116 53.189 53.050 0.038 0.000 0.834 29 N CB 0.170 38.678 38.487 0.035 0.000 1.014 29 N HN 0.508 nan 8.380 nan 0.000 0.491 30 G N 0.515 109.357 108.800 0.068 0.000 2.159 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 30 G C -0.546 174.467 174.900 0.188 0.000 0.977 30 G CA -0.239 44.921 45.100 0.100 0.000 0.652 30 G HN 0.571 nan 8.290 nan 0.000 0.531 31 N N -0.152 118.649 118.700 0.169 0.000 2.529 31 N HA 0.498 5.238 4.740 -0.000 0.000 0.278 31 N C 0.066 175.709 175.510 0.222 0.000 1.146 31 N CA -0.377 52.805 53.050 0.219 0.000 0.980 31 N CB 0.943 39.512 38.487 0.136 0.000 1.124 31 N HN 0.197 nan 8.380 nan 0.000 0.458 32 I N 1.820 122.526 120.570 0.226 0.000 2.315 32 I HA 0.075 4.245 4.170 -0.000 0.000 0.291 32 I C 0.181 176.328 176.117 0.050 0.000 1.006 32 I CA -0.256 61.098 61.300 0.089 0.000 1.265 32 I CB 1.239 39.157 38.000 -0.138 0.000 1.387 32 I HN 0.405 nan 8.210 nan 0.000 0.475 33 Q N 6.169 126.002 119.800 0.055 0.000 2.347 33 Q HA 0.350 4.690 4.340 -0.000 0.000 0.262 33 Q C 0.120 176.141 176.000 0.036 0.000 0.980 33 Q CA -0.522 55.311 55.803 0.051 0.000 0.867 33 Q CB 1.527 30.293 28.738 0.046 0.000 1.242 33 Q HN 0.741 nan 8.270 nan 0.000 0.453 34 L N 2.160 123.401 121.223 0.029 0.000 2.131 34 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 34 L C 1.202 178.055 176.870 -0.029 0.000 1.087 34 L CA 0.920 55.750 54.840 -0.016 0.000 0.767 34 L CB -0.173 41.843 42.059 -0.071 0.000 0.917 34 L HN 0.677 nan 8.230 nan 0.000 0.441 35 T N -3.594 110.962 114.554 0.004 0.000 2.949 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.287 35 T C -0.277 174.421 174.700 -0.004 0.000 1.034 35 T CA -0.788 61.304 62.100 -0.014 0.000 1.018 35 T CB 2.111 70.973 68.868 -0.009 0.000 1.135 35 T HN -0.072 nan 8.240 nan 0.000 0.532 36 N N 0.792 119.476 118.700 -0.026 0.000 2.424 36 N HA 0.201 4.941 4.740 -0.000 0.000 0.271 36 N C 0.171 175.645 175.510 -0.059 0.000 0.985 36 N CA -0.555 52.475 53.050 -0.033 0.000 0.921 36 N CB 1.362 39.830 38.487 -0.032 0.000 1.149 36 N HN 0.474 nan 8.380 nan 0.000 0.492 37 L N 3.330 124.511 121.223 -0.070 0.000 2.549 37 L HA 0.084 4.424 4.340 -0.000 0.000 0.229 37 L C 1.363 178.150 176.870 -0.139 0.000 1.158 37 L CA 0.769 55.530 54.840 -0.132 0.000 0.842 37 L CB -0.381 41.608 42.059 -0.116 0.000 0.952 37 L HN 0.571 nan 8.230 nan 0.000 0.452 38 N N -1.333 117.323 118.700 -0.074 0.000 2.184 38 N HA 0.093 4.833 4.740 -0.000 0.000 0.206 38 N C 0.263 175.757 175.510 -0.026 0.000 1.151 38 N CA 0.110 53.137 53.050 -0.040 0.000 0.878 38 N CB 0.865 39.343 38.487 -0.016 0.000 1.014 38 N HN 0.298 nan 8.380 nan 0.000 0.512 39 K N 0.733 121.109 120.400 -0.041 0.000 2.095 39 K HA 0.468 4.787 4.320 -0.000 0.000 0.252 39 K C -0.367 176.218 176.600 -0.025 0.000 0.977 39 K CA -0.581 55.690 56.287 -0.026 0.000 0.900 39 K CB 2.379 34.861 32.500 -0.029 0.000 1.060 39 K HN -0.282 nan 8.250 nan 0.000 0.449 40 V N 1.983 121.892 119.914 -0.007 0.000 2.481 40 V HA 0.125 4.245 4.120 -0.000 0.000 0.286 40 V C 0.112 176.201 176.094 -0.009 0.000 1.042 40 V CA -0.725 61.577 62.300 0.003 0.000 0.928 40 V CB 0.870 32.703 31.823 0.018 0.000 0.986 40 V HN 0.915 nan 8.190 nan 0.000 0.462 41 N N 1.650 120.343 118.700 -0.012 0.000 2.696 41 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 41 N C 0.162 175.651 175.510 -0.036 0.000 1.031 41 N CA 0.487 53.525 53.050 -0.019 0.000 0.730 41 N CB -0.282 38.201 38.487 -0.007 0.000 0.894 41 N HN 0.723 nan 8.380 nan 0.000 0.544 42 S N 0.219 115.890 115.700 -0.048 0.000 2.580 42 S HA 0.552 5.022 4.470 -0.000 0.000 0.274 42 S C -0.012 174.540 174.600 -0.080 0.000 1.329 42 S CA -0.345 57.821 58.200 -0.057 0.000 1.036 42 S CB 1.169 64.334 63.200 -0.058 0.000 0.919 42 S HN 0.187 nan 8.310 nan 0.000 0.515 43 V N 2.918 122.785 119.914 -0.079 0.000 2.711 43 V HA 0.725 4.845 4.120 -0.000 0.000 0.304 43 V C 0.245 176.286 176.094 -0.088 0.000 1.097 43 V CA -0.387 61.851 62.300 -0.104 0.000 0.906 43 V CB 1.830 33.589 31.823 -0.106 0.000 1.015 43 V HN 1.045 nan 8.190 nan 0.000 0.427 44 G N 4.364 113.100 108.800 -0.105 0.000 2.732 44 G HA2 0.778 4.738 3.960 -0.000 0.000 0.295 44 G HA3 0.778 4.738 3.960 -0.000 0.000 0.295 44 G C -1.195 173.659 174.900 -0.078 0.000 1.456 44 G CA -0.748 44.310 45.100 -0.069 0.000 1.050 44 G HN 0.584 nan 8.290 nan 0.000 0.525 45 R N 0.655 121.125 120.500 -0.051 0.000 2.673 45 R HA 0.721 5.061 4.340 -0.000 0.000 0.281 45 R C -1.689 174.562 176.300 -0.082 0.000 0.991 45 R CA -0.959 55.120 56.100 -0.035 0.000 0.896 45 R CB 3.027 33.325 30.300 -0.002 0.000 1.201 45 R HN 0.411 nan 8.270 nan 0.000 0.457 46 V N 4.674 124.510 119.914 -0.130 0.000 2.588 46 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 46 V C -1.296 174.664 176.094 -0.223 0.000 1.042 46 V CA -0.652 61.452 62.300 -0.326 0.000 0.877 46 V CB 1.685 33.214 31.823 -0.490 0.000 0.996 46 V HN 0.590 nan 8.190 nan 0.000 0.425 47 L N 5.512 126.589 121.223 -0.245 0.000 2.333 47 L HA 0.540 4.880 4.340 -0.000 0.000 0.263 47 L C -1.209 175.635 176.870 -0.043 0.000 1.014 47 L CA -1.006 53.754 54.840 -0.134 0.000 0.820 47 L CB 2.039 44.003 42.059 -0.159 0.000 1.352 47 L HN 0.679 nan 8.230 nan 0.000 0.421 48 Y N 1.270 121.548 120.300 -0.037 0.000 2.531 48 Y HA 0.265 4.815 4.550 0.000 0.000 0.347 48 Y C 1.073 176.888 175.900 -0.143 0.000 1.024 48 Y CA -0.189 57.823 58.100 -0.147 0.000 1.306 48 Y CB 1.223 39.512 38.460 -0.284 0.000 1.149 48 Y HN 0.730 nan 8.280 nan 0.000 0.527 49 A N 6.609 129.080 122.820 -0.582 0.000 1.896 49 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 49 A C 1.451 178.789 177.584 -0.411 0.000 1.206 49 A CA 1.781 53.554 52.037 -0.440 0.000 0.647 49 A CB -0.709 18.066 19.000 -0.376 0.000 0.828 49 A HN 0.819 nan 8.150 nan 0.000 0.455 50 M N 1.758 120.976 119.600 -0.636 0.000 2.188 50 M HA 0.238 4.718 4.480 -0.000 0.000 0.354 50 M C -2.392 173.861 176.300 -0.078 0.000 1.342 50 M CA -2.076 53.047 55.300 -0.294 0.000 1.117 50 M CB 0.963 33.429 32.600 -0.222 0.000 1.670 50 M HN 0.094 nan 8.290 nan 0.000 0.466 51 P HA 0.152 nan 4.420 nan 0.000 0.275 51 P C -1.320 176.030 177.300 0.084 0.000 1.227 51 P CA -0.300 62.807 63.100 0.012 0.000 0.781 51 P CB 0.901 32.583 31.700 -0.029 0.000 0.906 52 V N 4.276 124.268 119.914 0.130 0.000 2.459 52 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 52 V C 0.880 177.052 176.094 0.129 0.000 1.029 52 V CA -0.846 61.572 62.300 0.195 0.000 0.874 52 V CB 1.565 33.608 31.823 0.366 0.000 0.985 52 V HN 0.553 nan 8.190 nan 0.000 0.438 53 R N 5.095 125.653 120.500 0.098 0.000 2.242 53 R HA 0.318 4.658 4.340 -0.000 0.000 0.334 53 R C 0.707 177.081 176.300 0.123 0.000 1.071 53 R CA -0.254 55.861 56.100 0.023 0.000 0.922 53 R CB 0.439 30.727 30.300 -0.019 0.000 1.023 53 R HN 0.886 nan 8.270 nan 0.000 0.458 54 I N 2.636 123.297 120.570 0.151 0.000 3.793 54 I HA 0.320 4.490 4.170 -0.000 0.000 0.315 54 I C -0.283 176.110 176.117 0.460 0.000 1.275 54 I CA -0.560 60.948 61.300 0.347 0.000 1.214 54 I CB -0.102 38.146 38.000 0.414 0.000 1.018 54 I HN 0.498 nan 8.210 nan 0.000 0.439 55 W N -0.295 121.085 121.300 0.132 0.000 3.319 55 W HA 0.539 5.199 4.660 0.000 0.000 0.300 55 W C -2.046 174.522 176.519 0.082 0.000 1.244 55 W CA -1.028 56.384 57.345 0.112 0.000 1.193 55 W CB 0.478 30.004 29.460 0.110 0.000 1.359 55 W HN -0.242 nan 8.180 nan 0.000 0.568 56 S N 0.991 116.899 115.700 0.346 0.000 2.475 56 S HA 0.385 4.855 4.470 -0.000 0.000 0.298 56 S C 1.072 175.887 174.600 0.358 0.000 1.119 56 S CA 0.282 58.575 58.200 0.156 0.000 1.085 56 S CB 1.629 64.901 63.200 0.120 0.000 1.028 56 S HN 0.554 nan 8.310 nan 0.000 0.489 57 S N 4.191 120.004 115.700 0.188 0.000 2.414 57 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 57 S C 1.919 176.636 174.600 0.194 0.000 1.022 57 S CA 0.644 59.036 58.200 0.320 0.000 0.958 57 S CB -0.562 62.746 63.200 0.179 0.000 0.797 57 S HN 0.788 nan 8.310 nan 0.000 0.493 58 A N 2.645 125.537 122.820 0.121 0.000 1.835 58 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 58 A C 2.621 180.262 177.584 0.095 0.000 1.199 58 A CA 2.396 54.485 52.037 0.087 0.000 0.615 58 A CB -1.716 17.319 19.000 0.058 0.000 0.838 58 A HN 0.746 nan 8.150 nan 0.000 0.444 59 T N -4.488 110.129 114.554 0.106 0.000 3.014 59 T HA 0.356 4.706 4.350 -0.000 0.000 0.263 59 T C 1.632 176.399 174.700 0.112 0.000 1.078 59 T CA 1.333 63.490 62.100 0.096 0.000 1.135 59 T CB -0.103 68.819 68.868 0.091 0.000 0.895 59 T HN 1.844 nan 8.240 nan 0.000 0.480 60 G N 1.640 110.541 108.800 0.169 0.000 2.199 60 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 60 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 60 G C -0.001 174.988 174.900 0.148 0.000 0.982 60 G CA 0.038 45.232 45.100 0.157 0.000 0.632 60 G HN 0.706 nan 8.290 nan 0.000 0.529 61 N N -0.118 118.679 118.700 0.160 0.000 2.441 61 N HA 0.393 5.133 4.740 -0.000 0.000 0.251 61 N C -0.023 175.623 175.510 0.226 0.000 1.242 61 N CA 0.243 53.382 53.050 0.149 0.000 0.898 61 N CB 1.250 39.813 38.487 0.126 0.000 1.100 61 N HN 0.139 nan 8.380 nan 0.000 0.443 62 V N 0.933 120.963 119.914 0.192 0.000 2.769 62 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 62 V C 0.234 176.485 176.094 0.262 0.000 1.058 62 V CA -0.913 61.553 62.300 0.276 0.000 0.952 62 V CB 1.615 33.578 31.823 0.234 0.000 1.019 62 V HN 0.766 nan 8.190 nan 0.000 0.445 63 A N 2.535 125.563 122.820 0.348 0.000 2.304 63 A HA 0.721 5.041 4.320 -0.000 0.000 0.271 63 A C 0.258 178.061 177.584 0.366 0.000 1.091 63 A CA -0.182 52.048 52.037 0.322 0.000 0.812 63 A CB 0.486 19.707 19.000 0.367 0.000 1.056 63 A HN 0.772 nan 8.150 nan 0.000 0.489 64 S N -0.285 115.562 115.700 0.246 0.000 2.578 64 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 64 S C -0.927 173.810 174.600 0.227 0.000 1.091 64 S CA -0.281 58.010 58.200 0.152 0.000 1.032 64 S CB 1.008 64.205 63.200 -0.006 0.000 1.064 64 S HN 0.905 nan 8.310 nan 0.000 0.508 65 F N 0.661 120.685 119.950 0.123 0.000 2.596 65 F HA 0.761 5.288 4.527 0.000 0.000 0.311 65 F C -1.683 174.032 175.800 -0.142 0.000 1.116 65 F CA -1.417 56.516 58.000 -0.113 0.000 0.957 65 F CB 0.633 39.524 39.000 -0.181 0.000 1.250 65 F HN 0.361 nan 8.300 nan 0.000 0.444 66 L N 3.027 124.211 121.223 -0.064 0.000 2.296 66 L HA 0.844 5.184 4.340 -0.000 0.000 0.286 66 L C -0.665 176.143 176.870 -0.105 0.000 1.023 66 L CA 0.182 54.980 54.840 -0.070 0.000 0.812 66 L CB 1.333 43.318 42.059 -0.124 0.000 1.223 66 L HN 0.988 nan 8.230 nan 0.000 0.421 67 T N 3.233 117.830 114.554 0.072 0.000 2.956 67 T HA 0.813 5.163 4.350 -0.000 0.000 0.312 67 T C -1.350 173.436 174.700 0.143 0.000 1.151 67 T CA -0.058 62.132 62.100 0.150 0.000 1.024 67 T CB 1.020 70.132 68.868 0.406 0.000 1.140 67 T HN 0.936 nan 8.240 nan 0.000 0.473 68 S N 2.693 118.522 115.700 0.215 0.000 2.556 68 S HA 0.953 5.423 4.470 -0.000 0.000 0.271 68 S C -1.361 173.444 174.600 0.341 0.000 1.135 68 S CA -0.883 57.354 58.200 0.062 0.000 0.858 68 S CB 1.684 64.873 63.200 -0.018 0.000 1.114 68 S HN 1.042 nan 8.310 nan 0.000 0.468 69 F N -1.531 118.554 119.950 0.224 0.000 2.719 69 F HA 0.842 5.369 4.527 0.000 0.000 0.309 69 F C -0.933 174.925 175.800 0.098 0.000 1.138 69 F CA -0.769 57.385 58.000 0.257 0.000 0.943 69 F CB 0.877 40.062 39.000 0.309 0.000 1.304 69 F HN 0.848 nan 8.300 nan 0.000 0.445 70 S N 1.284 117.173 115.700 0.316 0.000 2.536 70 S HA 0.939 5.409 4.470 -0.000 0.000 0.298 70 S C -1.159 173.562 174.600 0.203 0.000 1.083 70 S CA -0.549 57.699 58.200 0.080 0.000 0.995 70 S CB 2.265 65.463 63.200 -0.002 0.000 1.058 70 S HN 1.379 nan 8.310 nan 0.000 0.488 71 F N -1.230 118.776 119.950 0.094 0.000 2.754 71 F HA 0.881 5.408 4.527 -0.000 0.000 0.320 71 F C -0.985 174.842 175.800 0.046 0.000 1.156 71 F CA -1.065 56.967 58.000 0.053 0.000 0.950 71 F CB 1.184 40.204 39.000 0.034 0.000 1.388 71 F HN 0.798 nan 8.300 nan 0.000 0.485 72 E N 1.372 121.867 120.200 0.492 0.000 2.347 72 E HA 0.481 4.831 4.350 -0.000 0.000 0.285 72 E C -2.111 174.652 176.600 0.272 0.000 0.925 72 E CA -0.745 55.842 56.400 0.310 0.000 0.779 72 E CB 2.018 31.796 29.700 0.131 0.000 1.233 72 E HN 0.816 nan 8.360 nan 0.000 0.414 73 M N 3.705 123.444 119.600 0.232 0.000 2.311 73 M HA 0.446 4.926 4.480 -0.000 0.000 0.325 73 M C -0.718 175.588 176.300 0.011 0.000 1.061 73 M CA -0.636 54.695 55.300 0.052 0.000 0.957 73 M CB 2.168 34.805 32.600 0.063 0.000 1.646 73 M HN 0.283 nan 8.290 nan 0.000 0.434 74 K N 1.824 122.193 120.400 -0.051 0.000 2.464 74 K HA 0.400 4.720 4.320 -0.000 0.000 0.253 74 K C -1.510 175.059 176.600 -0.051 0.000 0.933 74 K CA -0.693 55.575 56.287 -0.032 0.000 0.801 74 K CB 1.948 34.440 32.500 -0.013 0.000 1.271 74 K HN 0.544 nan 8.250 nan 0.000 0.430 75 D N 2.346 122.732 120.400 -0.024 0.000 2.414 75 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 75 D C 0.238 176.540 176.300 0.004 0.000 1.252 75 D CA 0.030 54.025 54.000 -0.009 0.000 0.999 75 D CB 0.543 41.350 40.800 0.011 0.000 1.093 75 D HN 0.555 nan 8.370 nan 0.000 0.515 76 I N -4.497 116.095 120.570 0.038 0.000 2.842 76 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 76 I C -1.290 174.912 176.117 0.141 0.000 1.380 76 I CA -1.207 60.133 61.300 0.066 0.000 1.018 76 I CB 2.036 40.056 38.000 0.034 0.000 1.311 76 I HN -0.021 nan 8.210 nan 0.000 0.439 77 K N 3.044 123.519 120.400 0.125 0.000 2.249 77 K HA 0.402 4.722 4.320 -0.000 0.000 0.280 77 K C -1.212 175.493 176.600 0.175 0.000 1.033 77 K CA -0.451 55.900 56.287 0.107 0.000 0.946 77 K CB 0.702 33.235 32.500 0.054 0.000 1.005 77 K HN 0.537 nan 8.250 nan 0.000 0.469 78 D N 2.404 122.804 120.400 0.000 0.000 2.943 78 D HA 0.169 4.809 4.640 -0.000 0.000 0.347 78 D C -0.974 175.218 176.300 -0.179 0.000 1.305 78 D CA -0.219 53.735 54.000 -0.078 0.000 0.870 78 D CB 0.063 40.782 40.800 -0.134 0.000 1.081 78 D HN 0.313 nan 8.370 nan 0.000 0.492 79 Y N -0.015 120.278 120.300 -0.013 0.000 2.618 79 Y HA 0.494 5.044 4.550 -0.000 0.000 0.326 79 Y C 0.512 176.397 175.900 -0.024 0.000 1.168 79 Y CA -1.108 56.978 58.100 -0.023 0.000 1.269 79 Y CB 0.896 39.338 38.460 -0.031 0.000 1.388 79 Y HN -0.156 nan 8.280 nan 0.000 0.528 80 D N 1.283 121.774 120.400 0.150 0.000 2.193 80 D HA 0.289 4.929 4.640 -0.000 0.000 0.244 80 D C -2.709 173.606 176.300 0.026 0.000 1.064 80 D CA -2.079 51.957 54.000 0.060 0.000 0.845 80 D CB 1.182 41.981 40.800 -0.002 0.000 1.148 80 D HN 0.043 nan 8.370 nan 0.000 0.464 81 P HA 0.146 nan 4.420 nan 0.000 0.256 81 P C -1.183 176.132 177.300 0.026 0.000 1.189 81 P CA 0.365 63.480 63.100 0.025 0.000 0.808 81 P CB 0.266 31.994 31.700 0.046 0.000 0.793 82 A N 3.503 126.329 122.820 0.010 0.000 2.356 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.310 82 A C -0.082 177.608 177.584 0.176 0.000 1.075 82 A CA -0.376 51.669 52.037 0.014 0.000 0.746 82 A CB 1.131 20.041 19.000 -0.150 0.000 1.221 82 A HN 0.381 nan 8.150 nan 0.000 0.443 83 D N 0.368 120.881 120.400 0.189 0.000 2.486 83 D HA 0.441 5.080 4.640 -0.000 0.000 0.243 83 D C 0.622 177.042 176.300 0.201 0.000 1.146 83 D CA 1.092 55.196 54.000 0.173 0.000 0.821 83 D CB 1.186 42.064 40.800 0.130 0.000 1.201 83 D HN 1.115 nan 8.370 nan 0.000 0.525 84 G N 0.054 109.007 108.800 0.254 0.000 2.350 84 G HA2 0.247 4.207 3.960 -0.000 0.000 0.282 84 G HA3 0.247 4.207 3.960 -0.000 0.000 0.282 84 G C -1.849 173.128 174.900 0.128 0.000 1.314 84 G CA -0.977 44.264 45.100 0.235 0.000 0.915 84 G HN 0.008 nan 8.290 nan 0.000 0.499 85 I N 0.162 120.794 120.570 0.105 0.000 2.828 85 I HA 0.741 4.911 4.170 -0.000 0.000 0.302 85 I C -0.680 175.482 176.117 0.076 0.000 1.101 85 I CA -1.031 60.284 61.300 0.024 0.000 1.031 85 I CB 2.449 40.415 38.000 -0.058 0.000 1.231 85 I HN 0.625 nan 8.210 nan 0.000 0.427 86 I N 4.105 124.700 120.570 0.042 0.000 2.571 86 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 86 I C -1.585 174.596 176.117 0.106 0.000 1.115 86 I CA -0.585 60.736 61.300 0.035 0.000 1.045 86 I CB 1.886 39.801 38.000 -0.142 0.000 1.238 86 I HN 0.453 nan 8.210 nan 0.000 0.424 87 F N 9.591 129.498 119.950 -0.071 0.000 2.396 87 F HA 0.694 5.221 4.527 -0.000 0.000 0.343 87 F C -1.158 174.584 175.800 -0.096 0.000 1.104 87 F CA -0.572 57.186 58.000 -0.403 0.000 1.161 87 F CB 0.842 39.668 39.000 -0.289 0.000 1.146 87 F HN 0.335 nan 8.300 nan 0.000 0.522 88 F N 4.976 124.282 119.950 -1.073 0.000 2.686 88 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 88 F C -2.115 173.225 175.800 -0.766 0.000 1.128 88 F CA -1.607 55.951 58.000 -0.737 0.000 0.946 88 F CB 1.090 39.800 39.000 -0.483 0.000 1.336 88 F HN 0.274 nan 8.300 nan 0.000 0.457 89 I N 2.064 122.352 120.570 -0.471 0.000 2.509 89 I HA 0.897 5.067 4.170 -0.000 0.000 0.293 89 I C -0.413 175.576 176.117 -0.212 0.000 1.020 89 I CA -1.003 59.910 61.300 -0.645 0.000 1.088 89 I CB 1.733 39.301 38.000 -0.720 0.000 1.267 89 I HN 1.057 nan 8.210 nan 0.000 0.430 90 A N 5.813 128.477 122.820 -0.260 0.000 2.581 90 A HA 0.822 5.142 4.320 -0.000 0.000 0.290 90 A C -3.003 174.464 177.584 -0.195 0.000 1.119 90 A CA -1.535 50.433 52.037 -0.115 0.000 0.670 90 A CB 1.283 20.367 19.000 0.139 0.000 1.280 90 A HN 0.401 nan 8.150 nan 0.000 0.425 91 P HA 0.040 nan 4.420 nan 0.000 0.265 91 P C 0.613 177.850 177.300 -0.105 0.000 1.187 91 P CA 0.527 63.532 63.100 -0.159 0.000 0.766 91 P CB 0.367 31.990 31.700 -0.129 0.000 0.820 92 E N 1.888 122.031 120.200 -0.096 0.000 2.333 92 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 92 E C 0.075 176.640 176.600 -0.059 0.000 1.010 92 E CA 1.632 57.984 56.400 -0.080 0.000 0.841 92 E CB -0.660 28.997 29.700 -0.071 0.000 0.757 92 E HN 0.553 nan 8.360 nan 0.000 0.508 93 D N 0.301 120.675 120.400 -0.043 0.000 2.388 93 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 93 D C 0.055 176.346 176.300 -0.015 0.000 1.133 93 D CA -0.322 53.663 54.000 -0.026 0.000 0.831 93 D CB 0.529 41.321 40.800 -0.015 0.000 0.962 93 D HN -0.101 nan 8.370 nan 0.000 0.502 94 T N 0.426 114.970 114.554 -0.016 0.000 2.940 94 T HA 0.097 4.447 4.350 -0.000 0.000 0.309 94 T C -0.385 174.317 174.700 0.002 0.000 1.056 94 T CA 0.167 62.272 62.100 0.007 0.000 1.137 94 T CB 0.482 69.376 68.868 0.044 0.000 0.976 94 T HN 0.104 nan 8.240 nan 0.000 0.547 95 Q N 2.406 122.205 119.800 -0.003 0.000 2.615 95 Q HA 0.456 4.796 4.340 -0.000 0.000 0.298 95 Q C -0.324 175.653 176.000 -0.039 0.000 1.023 95 Q CA -0.796 54.997 55.803 -0.017 0.000 0.768 95 Q CB 1.614 30.344 28.738 -0.014 0.000 1.500 95 Q HN 0.681 nan 8.270 nan 0.000 0.441 96 I N 2.273 122.814 120.570 -0.050 0.000 2.634 96 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 96 I C -1.861 174.222 176.117 -0.056 0.000 1.124 96 I CA -1.542 59.713 61.300 -0.076 0.000 1.417 96 I CB 0.168 38.126 38.000 -0.071 0.000 1.396 96 I HN 0.187 nan 8.210 nan 0.000 0.571 97 P HA 0.017 nan 4.420 nan 0.000 0.264 97 P C -0.540 176.745 177.300 -0.025 0.000 1.193 97 P CA -0.211 62.868 63.100 -0.035 0.000 0.763 97 P CB 0.479 32.156 31.700 -0.037 0.000 0.810 98 A N 4.006 126.818 122.820 -0.013 0.000 2.540 98 A HA 0.369 4.689 4.320 -0.000 0.000 0.264 98 A C 1.341 178.920 177.584 -0.008 0.000 1.080 98 A CA 0.592 52.623 52.037 -0.010 0.000 0.776 98 A CB -1.529 17.468 19.000 -0.004 0.000 1.011 98 A HN 0.927 nan 8.150 nan 0.000 0.514 99 G N 2.441 111.234 108.800 -0.011 0.000 2.353 99 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.294 99 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.294 99 G C 0.269 175.163 174.900 -0.009 0.000 1.077 99 G CA 0.433 45.528 45.100 -0.009 0.000 1.098 99 G HN 1.639 nan 8.290 nan 0.000 0.511 100 S N -0.710 114.978 115.700 -0.020 0.000 2.564 100 S HA 0.473 4.943 4.470 -0.000 0.000 0.278 100 S C 1.864 176.454 174.600 -0.016 0.000 1.333 100 S CA -0.112 58.073 58.200 -0.025 0.000 1.048 100 S CB 0.229 63.398 63.200 -0.052 0.000 0.900 100 S HN 1.106 nan 8.310 nan 0.000 0.505 101 I N 2.418 122.986 120.570 -0.003 0.000 3.812 101 I HA 0.381 4.551 4.170 -0.000 0.000 0.320 101 I C 1.260 177.378 176.117 0.003 0.000 1.276 101 I CA -0.017 61.290 61.300 0.011 0.000 1.164 101 I CB -1.228 36.795 38.000 0.038 0.000 1.009 101 I HN 0.833 nan 8.210 nan 0.000 0.431 102 G N 2.099 110.883 108.800 -0.027 0.000 2.596 102 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.304 102 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.304 102 G C 0.862 175.744 174.900 -0.030 0.000 1.189 102 G CA 0.739 45.810 45.100 -0.048 0.000 0.986 102 G HN 1.323 nan 8.290 nan 0.000 0.548 103 G N -0.667 108.127 108.800 -0.011 0.000 2.672 103 G HA2 0.116 4.076 3.960 -0.000 0.000 0.324 103 G HA3 0.116 4.076 3.960 -0.000 0.000 0.324 103 G C 1.770 176.691 174.900 0.036 0.000 1.286 103 G CA 2.375 47.496 45.100 0.035 0.000 1.004 103 G HN 2.454 nan 8.290 nan 0.000 0.548 104 G N -0.344 108.519 108.800 0.105 0.000 3.124 104 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 104 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 104 G C 1.466 176.199 174.900 -0.279 0.000 1.181 104 G CA 1.819 46.928 45.100 0.015 0.000 0.803 104 G HN 1.696 nan 8.290 nan 0.000 0.529 105 T N -1.663 112.757 114.554 -0.223 0.000 3.081 105 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 105 T C 1.653 176.183 174.700 -0.284 0.000 1.100 105 T CA 0.057 61.981 62.100 -0.293 0.000 1.038 105 T CB -0.268 68.505 68.868 -0.158 0.000 0.962 105 T HN 0.357 nan 8.240 nan 0.000 0.516 106 L N 0.394 121.474 121.223 -0.239 0.000 4.491 106 L HA -0.259 4.081 4.340 -0.000 0.000 0.433 106 L C 1.379 178.043 176.870 -0.343 0.000 1.135 106 L CA 0.625 55.301 54.840 -0.274 0.000 0.971 106 L CB -2.483 39.399 42.059 -0.296 0.000 1.949 106 L HN 0.712 nan 8.230 nan 0.000 0.953 107 G N -0.864 107.755 108.800 -0.302 0.000 2.160 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 107 G C 0.468 175.100 174.900 -0.445 0.000 1.022 107 G CA 0.637 45.552 45.100 -0.308 0.000 0.741 107 G HN 1.001 nan 8.290 nan 0.000 0.508 108 V N -3.562 116.039 119.914 -0.522 0.000 3.426 108 V HA 0.622 4.742 4.120 -0.000 0.000 0.271 108 V C 0.882 176.775 176.094 -0.335 0.000 1.530 108 V CA 1.220 63.085 62.300 -0.725 0.000 1.021 108 V CB 0.332 31.250 31.823 -1.508 0.000 0.824 108 V HN 1.467 nan 8.190 nan 0.000 0.432 109 S N 1.366 116.962 115.700 -0.174 0.000 2.638 109 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 109 S C -0.412 174.193 174.600 0.009 0.000 1.096 109 S CA -0.005 58.220 58.200 0.041 0.000 0.953 109 S CB 2.244 65.494 63.200 0.084 0.000 1.107 109 S HN 0.535 nan 8.310 nan 0.000 0.503 110 D N 0.912 121.345 120.400 0.055 0.000 2.289 110 D HA 0.194 4.834 4.640 -0.000 0.000 0.266 110 D C 1.127 177.478 176.300 0.084 0.000 1.243 110 D CA -0.087 53.943 54.000 0.050 0.000 1.019 110 D CB -0.933 39.897 40.800 0.051 0.000 1.126 110 D HN 0.453 nan 8.370 nan 0.000 0.541 111 T N -1.292 113.317 114.554 0.092 0.000 2.904 111 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 111 T C 1.497 176.316 174.700 0.199 0.000 1.059 111 T CA 0.651 62.832 62.100 0.135 0.000 1.137 111 T CB -0.085 68.831 68.868 0.080 0.000 0.879 111 T HN 0.251 nan 8.240 nan 0.000 0.467 112 K N 0.743 121.232 120.400 0.148 0.000 2.362 112 K HA 0.093 4.413 4.320 -0.000 0.000 0.200 112 K C 1.584 178.367 176.600 0.306 0.000 1.046 112 K CA 0.701 57.075 56.287 0.145 0.000 0.952 112 K CB -0.373 32.174 32.500 0.078 0.000 0.753 112 K HN 0.513 nan 8.250 nan 0.000 0.466 113 G N 0.553 109.549 108.800 0.328 0.000 2.167 113 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.194 113 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.194 113 G C -0.062 174.922 174.900 0.141 0.000 1.027 113 G CA 0.109 45.366 45.100 0.261 0.000 0.717 113 G HN 0.533 nan 8.290 nan 0.000 0.501 114 A N -0.953 121.935 122.820 0.114 0.000 2.380 114 A HA 1.130 5.450 4.320 -0.000 0.000 0.315 114 A C 0.557 178.205 177.584 0.106 0.000 1.101 114 A CA 0.131 52.206 52.037 0.064 0.000 0.771 114 A CB 2.000 21.014 19.000 0.023 0.000 1.287 114 A HN 2.060 nan 8.150 nan 0.000 0.436 115 G N -0.763 108.069 108.800 0.054 0.000 2.489 115 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 115 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 115 G C -1.675 173.223 174.900 -0.003 0.000 1.311 115 G CA -0.584 44.617 45.100 0.168 0.000 0.813 115 G HN 0.984 nan 8.290 nan 0.000 0.480 116 H N -0.138 118.956 119.070 0.041 0.000 2.725 116 H HA 0.615 5.171 4.556 -0.000 0.000 0.283 116 H C -0.912 174.457 175.328 0.069 0.000 1.110 116 H CA -0.865 55.146 56.048 -0.062 0.000 1.289 116 H CB 0.302 30.064 29.762 0.000 0.000 1.400 116 H HN 0.577 nan 8.280 nan 0.000 0.493 117 F N 1.693 121.694 119.950 0.085 0.000 2.842 117 F HA 0.475 5.002 4.527 -0.000 0.000 0.319 117 F C -2.480 173.314 175.800 -0.010 0.000 1.159 117 F CA -1.107 56.883 58.000 -0.016 0.000 0.902 117 F CB 0.527 39.510 39.000 -0.028 0.000 1.311 117 F HN -0.003 nan 8.300 nan 0.000 0.453 118 V N 1.211 121.259 119.914 0.222 0.000 2.577 118 V HA 0.959 5.079 4.120 -0.000 0.000 0.303 118 V C -0.079 176.137 176.094 0.204 0.000 1.042 118 V CA -0.014 62.364 62.300 0.131 0.000 0.872 118 V CB 1.156 32.989 31.823 0.017 0.000 0.998 118 V HN 1.388 nan 8.190 nan 0.000 0.423 119 G N 2.462 111.401 108.800 0.231 0.000 2.660 119 G HA2 0.628 4.588 3.960 -0.000 0.000 0.290 119 G HA3 0.628 4.588 3.960 -0.000 0.000 0.290 119 G C -1.929 173.058 174.900 0.144 0.000 1.432 119 G CA -0.555 44.643 45.100 0.163 0.000 0.807 119 G HN 0.503 nan 8.290 nan 0.000 0.485 120 V N 1.115 121.123 119.914 0.157 0.000 2.357 120 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 120 V C -0.116 175.847 176.094 -0.217 0.000 1.018 120 V CA -0.654 61.658 62.300 0.021 0.000 0.841 120 V CB 0.953 32.870 31.823 0.156 0.000 0.991 120 V HN 0.918 nan 8.190 nan 0.000 0.437 121 E N 4.054 124.050 120.200 -0.340 0.000 2.179 121 E HA 0.609 4.959 4.350 -0.000 0.000 0.275 121 E C -1.438 174.754 176.600 -0.680 0.000 0.945 121 E CA -0.693 55.475 56.400 -0.388 0.000 0.792 121 E CB 1.589 31.193 29.700 -0.159 0.000 1.125 121 E HN 0.461 nan 8.360 nan 0.000 0.397 122 F N 1.992 121.900 119.950 -0.071 0.000 2.334 122 F HA 0.199 4.726 4.527 -0.000 0.000 0.343 122 F C -0.040 175.765 175.800 0.008 0.000 1.136 122 F CA -0.959 56.981 58.000 -0.099 0.000 1.237 122 F CB 0.706 39.575 39.000 -0.217 0.000 1.525 122 F HN 0.482 nan 8.300 nan 0.000 0.528 123 D N 1.279 121.636 120.400 -0.072 0.000 2.312 123 D HA 0.088 4.728 4.640 -0.000 0.000 0.252 123 D C 1.047 177.316 176.300 -0.053 0.000 1.150 123 D CA 0.120 54.025 54.000 -0.158 0.000 0.870 123 D CB 1.429 41.938 40.800 -0.485 0.000 1.153 123 D HN 0.491 nan 8.370 nan 0.000 0.457 124 T N 0.999 115.636 114.554 0.139 0.000 3.044 124 T HA 0.109 4.459 4.350 -0.000 0.000 0.260 124 T C 0.095 174.944 174.700 0.249 0.000 1.019 124 T CA -0.286 61.927 62.100 0.189 0.000 0.921 124 T CB -0.227 68.755 68.868 0.189 0.000 1.053 124 T HN 0.304 nan 8.240 nan 0.000 0.533 125 Y N 1.725 122.093 120.300 0.113 0.000 2.376 125 Y HA 0.642 5.192 4.550 -0.000 0.000 0.340 125 Y C -0.444 175.563 175.900 0.179 0.000 0.965 125 Y CA -1.831 56.346 58.100 0.129 0.000 1.078 125 Y CB 2.277 40.805 38.460 0.113 0.000 1.193 125 Y HN 0.059 nan 8.280 nan 0.000 0.452 126 S N 5.067 120.564 115.700 -0.338 0.000 2.416 126 S HA 0.301 4.771 4.470 -0.000 0.000 0.287 126 S C -1.017 173.365 174.600 -0.362 0.000 1.139 126 S CA -0.500 57.572 58.200 -0.213 0.000 1.058 126 S CB -0.696 62.426 63.200 -0.130 0.000 0.967 126 S HN 0.675 nan 8.310 nan 0.000 0.495 127 N N 2.978 121.638 118.700 -0.066 0.000 2.609 127 N HA 0.168 4.908 4.740 -0.000 0.000 0.234 127 N C 1.020 176.560 175.510 0.049 0.000 1.001 127 N CA -0.299 52.781 53.050 0.051 0.000 0.926 127 N CB 1.436 40.145 38.487 0.371 0.000 1.130 127 N HN 0.615 nan 8.380 nan 0.000 0.510 128 S N 0.986 116.664 115.700 -0.036 0.000 2.462 128 S HA -0.235 4.235 4.470 -0.000 0.000 0.243 128 S C 1.322 175.868 174.600 -0.089 0.000 1.003 128 S CA 0.901 59.073 58.200 -0.048 0.000 0.970 128 S CB -0.200 62.968 63.200 -0.053 0.000 0.762 128 S HN 0.644 nan 8.310 nan 0.000 0.510 129 E N 0.293 120.384 120.200 -0.182 0.000 2.511 129 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 129 E C 0.101 176.343 176.600 -0.597 0.000 1.066 129 E CA 0.480 56.640 56.400 -0.401 0.000 0.871 129 E CB -0.480 28.894 29.700 -0.543 0.000 0.863 129 E HN 0.864 nan 8.360 nan 0.000 0.520 130 Y N 0.425 120.733 120.300 0.012 0.000 2.717 130 Y HA 0.256 4.806 4.550 -0.000 0.000 0.250 130 Y C -0.048 175.853 175.900 0.003 0.000 1.149 130 Y CA -0.762 57.349 58.100 0.019 0.000 1.211 130 Y CB 0.427 38.912 38.460 0.043 0.000 1.289 130 Y HN -0.131 nan 8.280 nan 0.000 0.552 131 N N 1.694 120.435 118.700 0.068 0.000 2.738 131 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 131 N C -1.227 174.287 175.510 0.006 0.000 1.047 131 N CA 0.922 53.986 53.050 0.022 0.000 0.707 131 N CB -0.847 37.651 38.487 0.018 0.000 0.937 131 N HN 0.389 nan 8.380 nan 0.000 0.545 132 D N 0.715 121.126 120.400 0.017 0.000 2.345 132 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 132 D C -1.792 174.422 176.300 -0.142 0.000 1.108 132 D CA -1.016 52.950 54.000 -0.056 0.000 0.894 132 D CB 0.732 41.575 40.800 0.071 0.000 1.203 132 D HN 0.120 nan 8.370 nan 0.000 0.430 133 P HA 0.138 nan 4.420 nan 0.000 0.273 133 P C -1.935 175.328 177.300 -0.062 0.000 1.250 133 P CA -0.902 62.090 63.100 -0.181 0.000 0.793 133 P CB 0.250 31.809 31.700 -0.236 0.000 1.011 134 P HA -0.029 nan 4.420 nan 0.000 0.242 134 P C -0.199 177.132 177.300 0.052 0.000 1.197 134 P CA 0.943 64.049 63.100 0.009 0.000 0.765 134 P CB -0.073 31.630 31.700 0.005 0.000 0.936 135 T N -3.970 110.646 114.554 0.104 0.000 2.901 135 T HA 0.356 4.706 4.350 -0.000 0.000 0.293 135 T C -0.563 174.321 174.700 0.306 0.000 1.084 135 T CA -0.899 61.294 62.100 0.156 0.000 1.008 135 T CB 1.052 69.997 68.868 0.127 0.000 1.170 135 T HN -0.300 nan 8.240 nan 0.000 0.509 136 D N 2.462 123.003 120.400 0.235 0.000 2.472 136 D HA 0.232 4.872 4.640 -0.000 0.000 0.237 136 D C 0.400 176.946 176.300 0.410 0.000 1.141 136 D CA 0.803 54.958 54.000 0.257 0.000 0.875 136 D CB 0.173 41.041 40.800 0.113 0.000 1.192 136 D HN 0.782 nan 8.370 nan 0.000 0.450 137 H N -1.847 117.450 119.070 0.379 0.000 3.008 137 H HA 0.595 5.151 4.556 -0.000 0.000 0.354 137 H C -1.340 174.168 175.328 0.300 0.000 1.252 137 H CA -1.061 55.194 56.048 0.345 0.000 1.117 137 H CB 0.279 30.154 29.762 0.189 0.000 1.857 137 H HN 0.064 nan 8.280 nan 0.000 0.547 138 V N 0.525 120.587 119.914 0.246 0.000 2.513 138 V HA 0.675 4.795 4.120 -0.000 0.000 0.299 138 V C 0.472 176.591 176.094 0.041 0.000 1.035 138 V CA -0.012 62.257 62.300 -0.052 0.000 0.889 138 V CB 1.401 33.148 31.823 -0.126 0.000 0.988 138 V HN 1.057 nan 8.190 nan 0.000 0.440 139 G N 3.986 112.758 108.800 -0.047 0.000 2.659 139 G HA2 0.681 4.641 3.960 -0.000 0.000 0.296 139 G HA3 0.681 4.641 3.960 -0.000 0.000 0.296 139 G C -1.439 173.458 174.900 -0.005 0.000 1.369 139 G CA -0.641 44.486 45.100 0.045 0.000 0.937 139 G HN 0.391 nan 8.290 nan 0.000 0.485 140 I N 1.514 122.106 120.570 0.036 0.000 2.353 140 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 140 I C -0.910 175.245 176.117 0.063 0.000 0.992 140 I CA -0.814 60.518 61.300 0.052 0.000 1.268 140 I CB 1.451 39.489 38.000 0.063 0.000 1.387 140 I HN 0.280 nan 8.210 nan 0.000 0.478 141 D N 5.663 126.115 120.400 0.087 0.000 2.505 141 D HA 0.481 5.121 4.640 -0.000 0.000 0.249 141 D C -0.633 175.695 176.300 0.046 0.000 1.082 141 D CA -0.192 53.869 54.000 0.103 0.000 0.839 141 D CB 2.784 43.718 40.800 0.223 0.000 1.317 141 D HN 0.068 nan 8.370 nan 0.000 0.497 142 V N 2.886 122.765 119.914 -0.057 0.000 2.380 142 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 142 V C 0.532 176.448 176.094 -0.295 0.000 1.015 142 V CA -0.874 61.337 62.300 -0.149 0.000 0.834 142 V CB 0.767 32.549 31.823 -0.069 0.000 1.009 142 V HN 0.710 nan 8.190 nan 0.000 0.428 143 N N 1.905 120.242 118.700 -0.606 0.000 2.678 143 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 143 N C 0.110 175.312 175.510 -0.513 0.000 1.136 143 N CA 1.178 53.833 53.050 -0.659 0.000 0.757 143 N CB -0.304 38.000 38.487 -0.306 0.000 1.135 143 N HN 0.751 nan 8.380 nan 0.000 0.565 144 S N -1.549 113.883 115.700 -0.447 0.000 2.578 144 S HA 0.389 4.859 4.470 -0.000 0.000 0.272 144 S C 0.363 175.022 174.600 0.099 0.000 1.145 144 S CA -0.343 57.807 58.200 -0.082 0.000 0.835 144 S CB 1.315 64.493 63.200 -0.037 0.000 1.104 144 S HN 0.319 nan 8.310 nan 0.000 0.458 145 V N -0.071 119.913 119.914 0.116 0.000 3.649 145 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 145 V C 0.566 176.694 176.094 0.056 0.000 1.281 145 V CA 0.745 63.071 62.300 0.044 0.000 1.143 145 V CB -0.368 31.334 31.823 -0.201 0.000 0.892 145 V HN 0.745 nan 8.190 nan 0.000 0.441 146 D N 2.245 122.704 120.400 0.097 0.000 2.483 146 D HA 0.172 4.812 4.640 -0.000 0.000 0.220 146 D C 0.279 176.618 176.300 0.066 0.000 1.173 146 D CA 0.203 54.269 54.000 0.109 0.000 0.964 146 D CB 0.255 41.124 40.800 0.114 0.000 1.046 146 D HN 0.409 nan 8.370 nan 0.000 0.517 147 S N 1.684 117.425 115.700 0.069 0.000 2.599 147 S HA -0.059 4.411 4.470 -0.000 0.000 0.303 147 S C 1.854 176.476 174.600 0.036 0.000 1.267 147 S CA -0.589 57.646 58.200 0.058 0.000 1.055 147 S CB 1.367 64.612 63.200 0.075 0.000 0.790 147 S HN 0.360 nan 8.310 nan 0.000 0.500 148 V N 2.839 122.772 119.914 0.031 0.000 2.626 148 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 148 V C 1.012 177.121 176.094 0.025 0.000 1.067 148 V CA 1.561 63.874 62.300 0.022 0.000 1.081 148 V CB -0.571 31.264 31.823 0.020 0.000 0.686 148 V HN 0.792 nan 8.190 nan 0.000 0.468 149 K N -0.379 120.041 120.400 0.034 0.000 2.562 149 K HA 0.479 4.799 4.320 -0.000 0.000 0.267 149 K C -1.135 175.494 176.600 0.047 0.000 0.938 149 K CA -0.218 56.090 56.287 0.035 0.000 0.840 149 K CB 2.332 34.855 32.500 0.038 0.000 1.390 149 K HN 0.188 nan 8.250 nan 0.000 0.428 150 T N -1.019 113.563 114.554 0.047 0.000 2.923 150 T HA 0.576 4.926 4.350 -0.000 0.000 0.311 150 T C -1.555 173.198 174.700 0.089 0.000 1.183 150 T CA -0.774 61.373 62.100 0.078 0.000 1.020 150 T CB 1.622 70.513 68.868 0.038 0.000 1.165 150 T HN 0.324 nan 8.240 nan 0.000 0.482 151 V N 2.407 122.404 119.914 0.139 0.000 2.735 151 V HA 0.724 4.844 4.120 -0.000 0.000 0.310 151 V C -2.833 173.398 176.094 0.228 0.000 1.061 151 V CA -2.575 59.814 62.300 0.149 0.000 0.913 151 V CB 2.058 33.960 31.823 0.132 0.000 1.005 151 V HN 0.881 nan 8.190 nan 0.000 0.428 152 P HA 0.194 nan 4.420 nan 0.000 0.267 152 P C -1.594 175.919 177.300 0.355 0.000 1.205 152 P CA 0.456 63.704 63.100 0.246 0.000 0.765 152 P CB 0.246 32.043 31.700 0.161 0.000 0.828 153 W N 3.738 125.132 121.300 0.158 0.000 3.032 153 W HA 0.557 5.217 4.660 -0.000 0.000 0.341 153 W C -1.540 175.061 176.519 0.137 0.000 1.202 153 W CA -0.706 56.733 57.345 0.156 0.000 1.132 153 W CB 1.469 31.052 29.460 0.204 0.000 1.465 153 W HN 0.146 nan 8.180 nan 0.000 0.576 154 N N 2.011 120.240 118.700 -0.785 0.000 2.504 154 N HA 0.313 5.052 4.740 -0.000 0.000 0.280 154 N C -1.786 172.965 175.510 -1.265 0.000 1.052 154 N CA -0.232 52.389 53.050 -0.714 0.000 0.887 154 N CB 1.916 40.207 38.487 -0.326 0.000 1.323 154 N HN 0.289 nan 8.380 nan 0.000 0.509 155 S N 2.565 117.622 115.700 -1.071 0.000 2.489 155 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 155 S C -0.626 173.758 174.600 -0.360 0.000 1.230 155 S CA -0.428 57.242 58.200 -0.884 0.000 1.053 155 S CB 0.255 63.170 63.200 -0.476 0.000 0.955 155 S HN 0.320 nan 8.310 nan 0.000 0.488 156 V N 4.805 124.585 119.914 -0.224 0.000 2.459 156 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 156 V C 0.502 176.572 176.094 -0.041 0.000 1.029 156 V CA -0.735 61.499 62.300 -0.110 0.000 0.874 156 V CB 1.739 33.508 31.823 -0.090 0.000 0.985 156 V HN 0.940 nan 8.190 nan 0.000 0.438 157 S N 3.938 119.619 115.700 -0.031 0.000 2.546 157 S HA 0.326 4.796 4.470 -0.000 0.000 0.290 157 S C 1.275 175.875 174.600 -0.001 0.000 1.290 157 S CA 0.694 58.888 58.200 -0.010 0.000 1.069 157 S CB 0.056 63.249 63.200 -0.011 0.000 0.846 157 S HN 2.016 nan 8.310 nan 0.000 0.495 158 G N 3.060 111.866 108.800 0.011 0.000 2.283 158 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.280 158 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.280 158 G C 0.081 174.987 174.900 0.010 0.000 1.029 158 G CA 0.274 45.382 45.100 0.013 0.000 0.840 158 G HN 1.365 nan 8.290 nan 0.000 0.505 159 A N -0.505 122.324 122.820 0.014 0.000 2.303 159 A HA 0.783 5.103 4.320 -0.000 0.000 0.320 159 A C 0.224 177.798 177.584 -0.016 0.000 1.192 159 A CA -0.392 51.644 52.037 -0.002 0.000 0.821 159 A CB 1.831 20.827 19.000 -0.008 0.000 1.188 159 A HN 1.043 nan 8.150 nan 0.000 0.492 160 V N 3.030 122.917 119.914 -0.044 0.000 2.555 160 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 160 V C 0.138 176.113 176.094 -0.199 0.000 1.044 160 V CA -0.021 62.218 62.300 -0.101 0.000 1.026 160 V CB 1.132 32.913 31.823 -0.070 0.000 0.981 160 V HN 0.598 nan 8.190 nan 0.000 0.480 161 V N 5.590 125.236 119.914 -0.447 0.000 2.555 161 V HA 0.450 4.570 4.120 -0.000 0.000 0.302 161 V C -0.079 175.659 176.094 -0.593 0.000 1.038 161 V CA -1.021 60.919 62.300 -0.601 0.000 0.887 161 V CB 1.879 33.054 31.823 -1.080 0.000 0.991 161 V HN 0.819 nan 8.190 nan 0.000 0.434 162 K N 3.334 123.512 120.400 -0.370 0.000 2.265 162 K HA 0.707 5.027 4.320 -0.000 0.000 0.267 162 K C -1.268 175.123 176.600 -0.349 0.000 0.994 162 K CA -0.518 55.589 56.287 -0.299 0.000 0.860 162 K CB 2.070 34.466 32.500 -0.173 0.000 1.099 162 K HN 0.462 nan 8.250 nan 0.000 0.448 163 V N 2.463 122.066 119.914 -0.519 0.000 2.495 163 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 163 V C -0.249 175.526 176.094 -0.532 0.000 1.031 163 V CA -0.723 61.216 62.300 -0.601 0.000 0.871 163 V CB 1.841 33.043 31.823 -1.034 0.000 0.988 163 V HN 0.737 nan 8.190 nan 0.000 0.432 164 T N 4.092 118.486 114.554 -0.267 0.000 2.824 164 T HA 0.670 5.020 4.350 -0.000 0.000 0.282 164 T C -0.668 173.991 174.700 -0.068 0.000 0.993 164 T CA -0.397 61.611 62.100 -0.153 0.000 0.967 164 T CB 1.721 70.534 68.868 -0.091 0.000 0.960 164 T HN 0.377 nan 8.240 nan 0.000 0.441 165 V N 4.755 124.667 119.914 -0.005 0.000 2.577 165 V HA 0.552 4.672 4.120 -0.000 0.000 0.303 165 V C -0.639 175.507 176.094 0.086 0.000 1.042 165 V CA -0.756 61.598 62.300 0.089 0.000 0.872 165 V CB 1.758 33.708 31.823 0.212 0.000 0.998 165 V HN 0.798 nan 8.190 nan 0.000 0.423 166 I N 4.639 125.225 120.570 0.027 0.000 2.474 166 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 166 I C -1.455 174.594 176.117 -0.113 0.000 1.005 166 I CA -0.851 60.416 61.300 -0.056 0.000 1.113 166 I CB 2.030 39.993 38.000 -0.062 0.000 1.289 166 I HN 0.611 nan 8.210 nan 0.000 0.436 167 Y N 5.105 125.122 120.300 -0.472 0.000 2.376 167 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 167 Y C -0.673 175.042 175.900 -0.308 0.000 0.970 167 Y CA -1.203 56.583 58.100 -0.524 0.000 1.248 167 Y CB 1.082 38.850 38.460 -1.154 0.000 1.117 167 Y HN 0.515 nan 8.280 nan 0.000 0.476 168 D N 2.907 122.920 120.400 -0.645 0.000 2.339 168 D HA 0.133 4.773 4.640 -0.000 0.000 0.241 168 D C 0.999 176.929 176.300 -0.617 0.000 1.183 168 D CA 0.384 54.100 54.000 -0.473 0.000 0.859 168 D CB 1.314 41.939 40.800 -0.292 0.000 1.067 168 D HN 0.550 nan 8.370 nan 0.000 0.484 169 S N 2.224 117.695 115.700 -0.382 0.000 2.382 169 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 169 S C 1.979 176.481 174.600 -0.163 0.000 1.027 169 S CA 1.212 59.271 58.200 -0.235 0.000 0.991 169 S CB -0.675 62.510 63.200 -0.026 0.000 0.823 169 S HN 0.486 nan 8.310 nan 0.000 0.469 170 S N 1.942 117.562 115.700 -0.135 0.000 2.419 170 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 170 S C 1.856 176.396 174.600 -0.100 0.000 1.019 170 S CA 1.525 59.670 58.200 -0.091 0.000 0.982 170 S CB -1.273 61.883 63.200 -0.074 0.000 0.789 170 S HN 0.881 nan 8.310 nan 0.000 0.490 171 T N -2.554 111.912 114.554 -0.147 0.000 3.003 171 T HA 0.385 4.735 4.350 -0.000 0.000 0.261 171 T C 0.332 174.949 174.700 -0.138 0.000 1.003 171 T CA -0.176 61.851 62.100 -0.122 0.000 0.917 171 T CB -0.426 68.375 68.868 -0.113 0.000 1.084 171 T HN 0.394 nan 8.240 nan 0.000 0.522 172 K N 1.519 121.778 120.400 -0.235 0.000 3.071 172 K HA -0.124 4.196 4.320 -0.000 0.000 0.265 172 K C -0.755 175.757 176.600 -0.147 0.000 1.060 172 K CA 0.720 56.883 56.287 -0.206 0.000 0.767 172 K CB -2.364 30.136 32.500 0.000 0.000 1.241 172 K HN 0.507 nan 8.250 nan 0.000 0.486 173 T N 0.996 115.369 114.554 -0.302 0.000 2.795 173 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 173 T C -0.320 174.359 174.700 -0.034 0.000 0.980 173 T CA -0.722 61.312 62.100 -0.110 0.000 1.012 173 T CB 1.507 70.312 68.868 -0.106 0.000 0.936 173 T HN 0.190 nan 8.240 nan 0.000 0.457 174 L N 3.462 124.792 121.223 0.178 0.000 2.301 174 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 174 L C -0.287 176.661 176.870 0.129 0.000 1.022 174 L CA 0.012 55.008 54.840 0.261 0.000 0.854 174 L CB 0.757 42.999 42.059 0.304 0.000 1.226 174 L HN 0.550 nan 8.230 nan 0.000 0.429 175 S N 3.122 118.868 115.700 0.077 0.000 2.541 175 S HA 0.767 5.237 4.470 -0.000 0.000 0.283 175 S C -0.657 173.987 174.600 0.073 0.000 1.196 175 S CA -0.562 57.671 58.200 0.054 0.000 1.062 175 S CB 1.751 64.960 63.200 0.015 0.000 1.009 175 S HN 0.355 nan 8.310 nan 0.000 0.502 176 V N 2.150 122.106 119.914 0.070 0.000 2.482 176 V HA 0.684 4.804 4.120 -0.000 0.000 0.295 176 V C -0.334 175.790 176.094 0.050 0.000 1.026 176 V CA -0.765 61.582 62.300 0.078 0.000 0.856 176 V CB 1.451 33.341 31.823 0.111 0.000 1.001 176 V HN 0.962 nan 8.190 nan 0.000 0.424 177 A N 4.971 127.805 122.820 0.023 0.000 2.273 177 A HA 0.825 5.145 4.320 -0.000 0.000 0.315 177 A C -0.672 176.903 177.584 -0.015 0.000 1.256 177 A CA -0.483 51.558 52.037 0.007 0.000 0.851 177 A CB 1.143 20.137 19.000 -0.010 0.000 1.172 177 A HN 0.665 nan 8.150 nan 0.000 0.508 178 V N 2.788 122.705 119.914 0.005 0.000 2.398 178 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 178 V C 0.253 176.351 176.094 0.006 0.000 1.026 178 V CA -0.238 62.048 62.300 -0.024 0.000 0.868 178 V CB 1.692 33.491 31.823 -0.040 0.000 0.982 178 V HN 0.873 nan 8.190 nan 0.000 0.443 179 T N 5.238 119.768 114.554 -0.039 0.000 2.743 179 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 179 T C 0.105 174.813 174.700 0.014 0.000 0.972 179 T CA -0.352 61.741 62.100 -0.012 0.000 0.967 179 T CB 0.460 69.296 68.868 -0.053 0.000 0.926 179 T HN 0.675 nan 8.240 nan 0.000 0.459 180 N N 1.576 120.326 118.700 0.083 0.000 2.364 180 N HA 0.204 4.944 4.740 -0.000 0.000 0.264 180 N C 1.176 176.702 175.510 0.027 0.000 1.263 180 N CA -0.623 52.488 53.050 0.101 0.000 0.959 180 N CB 0.486 39.060 38.487 0.146 0.000 1.204 180 N HN 0.529 nan 8.380 nan 0.000 0.550 181 D N -0.281 120.128 120.400 0.014 0.000 2.097 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 181 D C 0.862 177.161 176.300 -0.002 0.000 0.989 181 D CA 1.262 55.258 54.000 -0.007 0.000 0.827 181 D CB -0.224 40.568 40.800 -0.012 0.000 0.966 181 D HN 0.716 nan 8.370 nan 0.000 0.456 182 N N -1.464 117.239 118.700 0.006 0.000 2.626 182 N HA -0.020 4.720 4.740 -0.000 0.000 0.193 182 N C 1.297 176.813 175.510 0.011 0.000 1.213 182 N CA 0.674 53.728 53.050 0.006 0.000 0.914 182 N CB 0.224 38.715 38.487 0.007 0.000 0.994 182 N HN 0.281 nan 8.380 nan 0.000 0.447 183 G N 0.246 109.053 108.800 0.012 0.000 2.268 183 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 183 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 183 G C -0.352 174.562 174.900 0.023 0.000 1.010 183 G CA 0.222 45.329 45.100 0.012 0.000 0.618 183 G HN 0.470 nan 8.290 nan 0.000 0.516 184 D N 1.130 121.553 120.400 0.037 0.000 2.400 184 D HA 0.498 5.138 4.640 -0.000 0.000 0.238 184 D C 1.090 177.432 176.300 0.071 0.000 1.157 184 D CA 0.751 54.783 54.000 0.053 0.000 0.889 184 D CB 0.911 41.750 40.800 0.064 0.000 1.199 184 D HN 0.894 nan 8.370 nan 0.000 0.436 185 I N -2.456 118.156 120.570 0.070 0.000 2.569 185 I HA 0.541 4.711 4.170 -0.000 0.000 0.296 185 I C -0.534 175.644 176.117 0.101 0.000 1.028 185 I CA -0.630 60.715 61.300 0.075 0.000 1.082 185 I CB 2.316 40.341 38.000 0.041 0.000 1.264 185 I HN -0.045 nan 8.210 nan 0.000 0.429 186 T N 3.414 118.040 114.554 0.120 0.000 2.829 186 T HA 0.671 5.021 4.350 -0.000 0.000 0.280 186 T C -0.166 174.584 174.700 0.083 0.000 0.999 186 T CA -0.503 61.677 62.100 0.134 0.000 0.983 186 T CB 1.733 70.730 68.868 0.216 0.000 0.968 186 T HN 0.903 nan 8.240 nan 0.000 0.446 187 T N 0.378 114.977 114.554 0.075 0.000 2.906 187 T HA 0.846 5.196 4.350 -0.000 0.000 0.295 187 T C -0.835 173.900 174.700 0.059 0.000 1.075 187 T CA -0.854 61.280 62.100 0.056 0.000 1.005 187 T CB 1.619 70.513 68.868 0.043 0.000 1.136 187 T HN 0.642 nan 8.240 nan 0.000 0.498 188 I N 0.384 120.986 120.570 0.053 0.000 2.841 188 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 188 I C -1.768 174.381 176.117 0.053 0.000 1.304 188 I CA -0.888 60.444 61.300 0.053 0.000 1.019 188 I CB 1.839 39.870 38.000 0.051 0.000 1.282 188 I HN 1.223 nan 8.210 nan 0.000 0.432 189 A N 5.020 127.871 122.820 0.050 0.000 2.549 189 A HA 0.845 5.165 4.320 -0.000 0.000 0.297 189 A C -1.555 176.060 177.584 0.052 0.000 1.061 189 A CA -0.413 51.655 52.037 0.052 0.000 0.690 189 A CB 2.043 21.064 19.000 0.035 0.000 1.287 189 A HN 0.613 nan 8.150 nan 0.000 0.402 190 Q N 0.445 120.285 119.800 0.065 0.000 2.426 190 Q HA 0.541 4.881 4.340 -0.000 0.000 0.278 190 Q C -2.041 174.007 176.000 0.080 0.000 1.007 190 Q CA -0.459 55.382 55.803 0.063 0.000 0.850 190 Q CB 1.968 30.744 28.738 0.065 0.000 1.427 190 Q HN 0.938 nan 8.270 nan 0.000 0.391 191 V N 2.765 122.716 119.914 0.061 0.000 2.461 191 V HA 0.670 4.790 4.120 -0.000 0.000 0.275 191 V C -0.449 175.700 176.094 0.091 0.000 1.047 191 V CA -0.555 61.787 62.300 0.070 0.000 0.955 191 V CB 1.180 33.023 31.823 0.032 0.000 0.988 191 V HN 0.582 nan 8.190 nan 0.000 0.471 192 V N 3.654 123.661 119.914 0.155 0.000 2.462 192 V HA 0.275 4.395 4.120 -0.000 0.000 0.288 192 V C -0.487 175.705 176.094 0.164 0.000 1.020 192 V CA -0.591 61.787 62.300 0.130 0.000 0.857 192 V CB 1.806 33.699 31.823 0.116 0.000 1.013 192 V HN 0.917 nan 8.190 nan 0.000 0.431 193 D N 4.361 124.810 120.400 0.082 0.000 2.359 193 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 193 D C 1.106 177.417 176.300 0.018 0.000 1.264 193 D CA 0.132 54.166 54.000 0.056 0.000 0.911 193 D CB 0.993 41.784 40.800 -0.015 0.000 1.056 193 D HN 0.468 nan 8.370 nan 0.000 0.499 194 L N 3.449 124.710 121.223 0.064 0.000 2.131 194 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 194 L C 2.406 179.202 176.870 -0.123 0.000 1.092 194 L CA 0.773 55.617 54.840 0.008 0.000 0.759 194 L CB -0.268 41.828 42.059 0.062 0.000 0.903 194 L HN 0.419 nan 8.230 nan 0.000 0.435 195 K N 0.725 120.930 120.400 -0.325 0.000 2.147 195 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 195 K C 1.778 178.014 176.600 -0.607 0.000 1.049 195 K CA 1.386 57.123 56.287 -0.916 0.000 0.936 195 K CB 0.041 32.043 32.500 -0.831 0.000 0.722 195 K HN 0.299 nan 8.250 nan 0.000 0.446 196 A N 0.033 122.687 122.820 -0.278 0.000 2.308 196 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 196 A C 1.250 178.804 177.584 -0.049 0.000 1.216 196 A CA 0.206 52.151 52.037 -0.152 0.000 0.864 196 A CB 0.248 19.182 19.000 -0.110 0.000 0.902 196 A HN 0.095 nan 8.150 nan 0.000 0.499 197 K N -1.009 119.384 120.400 -0.012 0.000 2.425 197 K HA 0.426 4.746 4.320 -0.000 0.000 0.201 197 K C -0.171 176.541 176.600 0.187 0.000 1.128 197 K CA 0.335 56.662 56.287 0.067 0.000 1.000 197 K CB 0.539 33.053 32.500 0.023 0.000 0.961 197 K HN 0.398 nan 8.250 nan 0.000 0.555 198 L N 2.204 123.522 121.223 0.158 0.000 2.350 198 L HA 0.453 4.793 4.340 -0.000 0.000 0.260 198 L C -2.444 174.642 176.870 0.359 0.000 1.015 198 L CA -2.213 52.716 54.840 0.149 0.000 0.821 198 L CB 2.353 44.442 42.059 0.050 0.000 1.370 198 L HN -0.162 nan 8.230 nan 0.000 0.416 199 P HA 0.135 nan 4.420 nan 0.000 0.274 199 P C -0.067 177.262 177.300 0.048 0.000 1.256 199 P CA -0.300 62.931 63.100 0.218 0.000 0.795 199 P CB 0.971 32.702 31.700 0.052 0.000 1.038 200 E N 0.277 120.203 120.200 -0.456 0.000 2.048 200 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 200 E C 0.386 176.684 176.600 -0.503 0.000 1.021 200 E CA 1.497 57.240 56.400 -1.094 0.000 0.825 200 E CB -0.112 29.033 29.700 -0.925 0.000 0.756 200 E HN 0.408 nan 8.360 nan 0.000 0.454 201 R N 0.307 120.646 120.500 -0.269 0.000 2.346 201 R HA 0.310 4.650 4.340 -0.000 0.000 0.311 201 R C -0.210 176.022 176.300 -0.112 0.000 0.983 201 R CA -0.419 55.595 56.100 -0.143 0.000 0.880 201 R CB 1.762 31.997 30.300 -0.109 0.000 1.100 201 R HN -0.004 nan 8.270 nan 0.000 0.453 202 V N -1.480 118.373 119.914 -0.102 0.000 3.087 202 V HA 0.665 4.785 4.120 -0.000 0.000 0.311 202 V C -0.909 175.084 176.094 -0.168 0.000 1.333 202 V CA -1.072 61.126 62.300 -0.170 0.000 1.054 202 V CB 2.226 33.886 31.823 -0.272 0.000 1.123 202 V HN 0.584 nan 8.190 nan 0.000 0.473 203 K N 0.036 120.269 120.400 -0.277 0.000 2.464 203 K HA 0.674 4.994 4.320 -0.000 0.000 0.253 203 K C -1.994 174.334 176.600 -0.452 0.000 0.933 203 K CA -0.299 55.855 56.287 -0.221 0.000 0.801 203 K CB 2.376 34.775 32.500 -0.168 0.000 1.271 203 K HN 0.564 nan 8.250 nan 0.000 0.430 204 F N 0.248 120.014 119.950 -0.307 0.000 2.432 204 F HA 0.713 5.240 4.527 -0.000 0.000 0.329 204 F C 0.998 176.469 175.800 -0.548 0.000 1.076 204 F CA 0.074 57.776 58.000 -0.496 0.000 1.018 204 F CB 2.154 40.972 39.000 -0.303 0.000 1.201 204 F HN 0.661 nan 8.300 nan 0.000 0.489 205 G N 0.575 108.819 108.800 -0.926 0.000 2.428 205 G HA2 0.526 4.486 3.960 -0.000 0.000 0.304 205 G HA3 0.526 4.486 3.960 -0.000 0.000 0.304 205 G C -2.261 171.888 174.900 -1.252 0.000 1.303 205 G CA -0.802 43.724 45.100 -0.956 0.000 0.825 205 G HN 0.292 nan 8.290 nan 0.000 0.484 206 F N -0.102 119.589 119.950 -0.433 0.000 2.577 206 F HA 0.863 5.390 4.527 -0.000 0.000 0.318 206 F C 0.479 176.294 175.800 0.025 0.000 1.065 206 F CA -0.793 57.093 58.000 -0.190 0.000 0.929 206 F CB 2.731 41.513 39.000 -0.364 0.000 1.237 206 F HN 0.561 nan 8.300 nan 0.000 0.468 207 S N 0.909 116.701 115.700 0.154 0.000 2.533 207 S HA 0.901 5.371 4.470 -0.000 0.000 0.271 207 S C -1.421 173.080 174.600 -0.166 0.000 1.143 207 S CA -0.249 57.918 58.200 -0.054 0.000 0.891 207 S CB 1.298 64.345 63.200 -0.254 0.000 1.105 207 S HN 1.085 nan 8.310 nan 0.000 0.468 208 A N 2.017 124.689 122.820 -0.248 0.000 2.530 208 A HA 1.025 5.345 4.320 -0.000 0.000 0.288 208 A C -0.636 176.719 177.584 -0.381 0.000 1.172 208 A CA -0.277 51.501 52.037 -0.433 0.000 0.733 208 A CB 1.474 20.034 19.000 -0.733 0.000 1.320 208 A HN 2.019 nan 8.150 nan 0.000 0.419 209 S N -1.470 113.974 115.700 -0.427 0.000 2.614 209 S HA 0.702 5.172 4.470 -0.000 0.000 0.280 209 S C -0.482 174.030 174.600 -0.146 0.000 1.111 209 S CA -0.116 57.944 58.200 -0.234 0.000 0.847 209 S CB 0.671 63.763 63.200 -0.180 0.000 1.079 209 S HN 2.300 nan 8.310 nan 0.000 0.452 210 G N 0.500 109.251 108.800 -0.083 0.000 2.605 210 G HA2 0.756 4.716 3.960 -0.000 0.000 0.296 210 G HA3 0.756 4.716 3.960 -0.000 0.000 0.296 210 G C -0.095 174.777 174.900 -0.048 0.000 1.304 210 G CA -0.188 44.885 45.100 -0.044 0.000 0.941 210 G HN 1.407 nan 8.290 nan 0.000 0.475 211 S N -0.308 115.363 115.700 -0.048 0.000 2.666 211 S HA 0.429 4.899 4.470 -0.000 0.000 0.230 211 S C 1.561 176.164 174.600 0.005 0.000 1.146 211 S CA -0.071 58.116 58.200 -0.022 0.000 1.162 211 S CB -0.031 63.151 63.200 -0.029 0.000 1.085 211 S HN 0.631 nan 8.310 nan 0.000 0.514 212 L N 0.019 121.262 121.223 0.033 0.000 2.276 212 L HA 0.409 4.749 4.340 -0.000 0.000 0.194 212 L C 2.104 179.075 176.870 0.169 0.000 1.099 212 L CA 1.109 55.997 54.840 0.080 0.000 0.800 212 L CB -0.797 41.296 42.059 0.056 0.000 0.994 212 L HN 0.767 nan 8.230 nan 0.000 0.475 213 G N -0.597 108.266 108.800 0.105 0.000 2.985 213 G HA2 0.216 4.176 3.960 -0.000 0.000 0.209 213 G HA3 0.216 4.176 3.960 -0.000 0.000 0.209 213 G C 0.475 175.478 174.900 0.171 0.000 1.165 213 G CA 0.394 45.561 45.100 0.112 0.000 0.776 213 G HN 0.459 nan 8.290 nan 0.000 0.541 214 G N 0.248 109.106 108.800 0.096 0.000 2.605 214 G HA2 0.654 4.614 3.960 -0.000 0.000 0.304 214 G HA3 0.654 4.614 3.960 -0.000 0.000 0.304 214 G C -0.659 174.222 174.900 -0.032 0.000 1.333 214 G CA -0.714 44.369 45.100 -0.028 0.000 0.973 214 G HN 0.234 nan 8.290 nan 0.000 0.507 215 R N 0.964 121.438 120.500 -0.043 0.000 2.707 215 R HA 0.660 5.000 4.340 -0.000 0.000 0.272 215 R C -0.836 175.389 176.300 -0.125 0.000 1.011 215 R CA -0.907 55.083 56.100 -0.182 0.000 0.893 215 R CB 2.589 32.544 30.300 -0.575 0.000 1.233 215 R HN 0.787 nan 8.270 nan 0.000 0.464 216 Q N 1.027 120.763 119.800 -0.106 0.000 2.756 216 Q HA 0.416 4.756 4.340 -0.000 0.000 0.295 216 Q C -1.357 174.523 176.000 -0.199 0.000 0.903 216 Q CA -0.954 54.760 55.803 -0.149 0.000 0.768 216 Q CB 1.109 29.741 28.738 -0.178 0.000 1.472 216 Q HN 0.478 nan 8.270 nan 0.000 0.416 217 I N 1.714 122.165 120.570 -0.199 0.000 2.416 217 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 217 I C -0.754 175.211 176.117 -0.253 0.000 1.051 217 I CA -0.474 60.745 61.300 -0.135 0.000 1.375 217 I CB 0.368 38.333 38.000 -0.059 0.000 1.407 217 I HN 0.515 nan 8.210 nan 0.000 0.516 218 H N 6.433 125.503 119.070 -0.000 0.000 2.587 218 H HA 0.634 5.190 4.556 -0.000 0.000 0.325 218 H C -0.866 174.467 175.328 0.009 0.000 1.012 218 H CA -0.407 55.641 56.048 0.001 0.000 1.213 218 H CB 1.244 30.985 29.762 -0.035 0.000 1.431 218 H HN 0.400 nan 8.280 nan 0.000 0.492 219 L N 3.671 124.973 121.223 0.133 0.000 2.354 219 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 219 L C -0.756 176.182 176.870 0.112 0.000 1.005 219 L CA -0.924 53.981 54.840 0.109 0.000 0.819 219 L CB 2.033 44.157 42.059 0.108 0.000 1.311 219 L HN 0.500 nan 8.230 nan 0.000 0.423 220 I N 2.322 122.926 120.570 0.057 0.000 2.382 220 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 220 I C 0.698 176.952 176.117 0.229 0.000 1.002 220 I CA -0.138 61.169 61.300 0.012 0.000 1.135 220 I CB 1.504 39.317 38.000 -0.311 0.000 1.288 220 I HN 0.700 nan 8.210 nan 0.000 0.448 221 R N 2.979 123.619 120.500 0.232 0.000 2.074 221 R HA 0.115 4.455 4.340 -0.000 0.000 0.218 221 R C 0.564 177.001 176.300 0.228 0.000 1.137 221 R CA 0.643 56.873 56.100 0.217 0.000 0.998 221 R CB 0.243 30.622 30.300 0.131 0.000 0.895 221 R HN 0.760 nan 8.270 nan 0.000 0.442 222 S N -1.729 114.141 115.700 0.284 0.000 2.685 222 S HA 0.563 5.033 4.470 -0.000 0.000 0.282 222 S C -1.914 173.045 174.600 0.599 0.000 1.159 222 S CA -0.860 57.520 58.200 0.300 0.000 0.833 222 S CB 2.351 65.666 63.200 0.193 0.000 1.151 222 S HN 0.315 nan 8.310 nan 0.000 0.485 223 W N 1.791 123.329 121.300 0.396 0.000 3.890 223 W HA 0.490 5.150 4.660 -0.000 0.000 0.298 223 W C -1.586 175.222 176.519 0.483 0.000 1.165 223 W CA -0.505 57.169 57.345 0.549 0.000 1.343 223 W CB 0.661 30.560 29.460 0.731 0.000 1.067 223 W HN 1.046 nan 8.180 nan 0.000 0.398 224 S N 4.305 120.184 115.700 0.298 0.000 2.537 224 S HA 0.902 5.372 4.470 -0.000 0.000 0.301 224 S C -1.205 173.234 174.600 -0.267 0.000 1.092 224 S CA -0.649 57.488 58.200 -0.105 0.000 1.048 224 S CB 2.733 65.900 63.200 -0.054 0.000 1.053 224 S HN 0.641 nan 8.310 nan 0.000 0.501 225 F N 0.437 119.810 119.950 -0.962 0.000 2.628 225 F HA 0.640 5.167 4.527 0.000 0.000 0.309 225 F C -1.322 173.934 175.800 -0.906 0.000 1.108 225 F CA -0.033 57.356 58.000 -1.018 0.000 0.971 225 F CB 1.995 39.986 39.000 -1.681 0.000 1.279 225 F HN 0.693 nan 8.300 nan 0.000 0.441 226 T N 3.241 117.040 114.554 -1.259 0.000 3.032 226 T HA 0.562 4.912 4.350 -0.000 0.000 0.312 226 T C -1.499 172.672 174.700 -0.882 0.000 1.078 226 T CA -0.829 60.786 62.100 -0.809 0.000 1.028 226 T CB 1.598 70.215 68.868 -0.418 0.000 1.091 226 T HN 0.703 nan 8.240 nan 0.000 0.457 227 S N 1.517 116.933 115.700 -0.475 0.000 2.541 227 S HA 0.857 5.327 4.470 -0.000 0.000 0.280 227 S C -0.878 173.727 174.600 0.009 0.000 1.112 227 S CA -0.795 57.316 58.200 -0.149 0.000 0.925 227 S CB 1.919 65.172 63.200 0.088 0.000 1.067 227 S HN 0.563 nan 8.310 nan 0.000 0.479 228 T N 2.972 117.562 114.554 0.061 0.000 2.881 228 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 228 T C -1.314 173.451 174.700 0.108 0.000 1.000 228 T CA -0.527 61.610 62.100 0.063 0.000 0.978 228 T CB 1.333 70.213 68.868 0.020 0.000 0.997 228 T HN 0.676 nan 8.240 nan 0.000 0.443 229 L N 3.724 125.011 121.223 0.108 0.000 2.356 229 L HA 0.672 5.012 4.340 -0.000 0.000 0.277 229 L C -1.350 175.573 176.870 0.088 0.000 0.996 229 L CA -0.843 54.072 54.840 0.124 0.000 0.822 229 L CB 0.931 43.078 42.059 0.147 0.000 1.256 229 L HN 0.543 nan 8.230 nan 0.000 0.413 230 I N 3.522 124.141 120.570 0.080 0.000 2.441 230 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 230 I C 0.869 177.024 176.117 0.064 0.000 1.049 230 I CA 0.277 61.612 61.300 0.059 0.000 1.381 230 I CB 1.350 39.378 38.000 0.047 0.000 1.409 230 I HN 0.727 nan 8.210 nan 0.000 0.523 231 T N 1.137 115.722 114.554 0.051 0.000 3.278 231 T HA 0.569 4.919 4.350 -0.000 0.000 0.246 231 T C 0.064 174.787 174.700 0.040 0.000 1.281 231 T CA -0.522 61.607 62.100 0.049 0.000 1.281 231 T CB -0.136 68.757 68.868 0.043 0.000 1.064 231 T HN 0.723 nan 8.240 nan 0.000 0.628 232 T N 0.000 114.578 114.554 0.040 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