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 2dv9_1_B 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 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 E N 0.482 120.704 120.200 0.037 0.000 2.115 2 E HA 0.587 4.937 4.350 -0.000 0.000 0.282 2 E C -1.010 175.620 176.600 0.050 0.000 0.987 2 E CA -0.016 56.411 56.400 0.044 0.000 0.797 2 E CB 0.879 30.610 29.700 0.051 0.000 1.086 2 E HN 0.525 nan 8.360 nan 0.000 0.397 3 T N 2.951 117.531 114.554 0.043 0.000 2.876 3 T HA 0.414 4.764 4.350 -0.000 0.000 0.289 3 T C -1.064 173.668 174.700 0.054 0.000 1.014 3 T CA -0.550 61.572 62.100 0.038 0.000 0.986 3 T CB 1.609 70.480 68.868 0.006 0.000 1.021 3 T HN 0.210 nan 8.240 nan 0.000 0.458 4 V N 3.147 123.102 119.914 0.069 0.000 2.540 4 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 4 V C -0.380 175.736 176.094 0.037 0.000 1.035 4 V CA -0.583 61.782 62.300 0.109 0.000 0.873 4 V CB 1.722 33.665 31.823 0.200 0.000 0.992 4 V HN 1.104 nan 8.190 nan 0.000 0.428 5 S N 4.508 120.202 115.700 -0.010 0.000 2.547 5 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 5 S C -1.152 173.357 174.600 -0.153 0.000 1.150 5 S CA -0.732 57.354 58.200 -0.190 0.000 0.850 5 S CB 2.342 65.438 63.200 -0.174 0.000 1.118 5 S HN 1.281 nan 8.310 nan 0.000 0.461 6 F N -1.100 118.694 119.950 -0.260 0.000 2.817 6 F HA 0.848 5.375 4.527 -0.000 0.000 0.317 6 F C -1.525 174.073 175.800 -0.336 0.000 1.168 6 F CA -0.899 56.884 58.000 -0.361 0.000 0.911 6 F CB 0.990 39.661 39.000 -0.548 0.000 1.337 6 F HN 0.761 nan 8.300 nan 0.000 0.464 7 N N 0.428 119.086 118.700 -0.071 0.000 2.572 7 N HA 0.441 5.181 4.740 -0.000 0.000 0.287 7 N C -2.425 172.993 175.510 -0.153 0.000 1.136 7 N CA -0.454 52.564 53.050 -0.053 0.000 0.900 7 N CB 1.032 39.473 38.487 -0.076 0.000 1.484 7 N HN 0.627 nan 8.380 nan 0.000 0.526 8 F N 2.409 122.411 119.950 0.087 0.000 2.388 8 F HA 0.456 4.983 4.527 -0.000 0.000 0.358 8 F C 1.475 177.176 175.800 -0.165 0.000 1.122 8 F CA -0.715 57.207 58.000 -0.129 0.000 1.056 8 F CB 1.405 40.225 39.000 -0.301 0.000 1.155 8 F HN 0.443 nan 8.300 nan 0.000 0.461 9 N N 0.967 119.660 118.700 -0.012 0.000 2.392 9 N HA 0.027 4.767 4.740 -0.000 0.000 0.177 9 N C -0.077 175.401 175.510 -0.055 0.000 1.066 9 N CA 0.376 53.423 53.050 -0.005 0.000 0.895 9 N CB 0.500 38.987 38.487 0.000 0.000 0.988 9 N HN 0.576 nan 8.380 nan 0.000 0.457 10 S N -0.922 114.665 115.700 -0.189 0.000 2.636 10 S HA 0.662 5.132 4.470 -0.000 0.000 0.268 10 S C -1.337 173.024 174.600 -0.398 0.000 1.159 10 S CA -0.915 57.184 58.200 -0.168 0.000 0.815 10 S CB 1.245 64.451 63.200 0.011 0.000 1.130 10 S HN -0.056 nan 8.310 nan 0.000 0.471 11 F N 0.826 120.876 119.950 0.167 0.000 2.654 11 F HA 0.883 5.410 4.527 -0.000 0.000 0.334 11 F C 0.317 176.206 175.800 0.148 0.000 1.078 11 F CA -0.293 57.804 58.000 0.163 0.000 0.986 11 F CB 2.322 41.380 39.000 0.097 0.000 1.362 11 F HN 0.978 nan 8.300 nan 0.000 0.498 12 S N -1.113 114.814 115.700 0.378 0.000 2.535 12 S HA 0.416 4.886 4.470 -0.000 0.000 0.272 12 S C -1.461 173.259 174.600 0.201 0.000 1.149 12 S CA -1.246 57.089 58.200 0.225 0.000 0.888 12 S CB 1.492 64.790 63.200 0.164 0.000 1.110 12 S HN 0.669 nan 8.310 nan 0.000 0.463 13 E N 0.824 121.045 120.200 0.034 0.000 2.384 13 E HA 0.508 4.858 4.350 -0.000 0.000 0.266 13 E C 1.062 177.669 176.600 0.012 0.000 1.012 13 E CA -0.244 56.083 56.400 -0.122 0.000 0.901 13 E CB 0.217 29.785 29.700 -0.221 0.000 0.967 13 E HN 1.552 nan 8.360 nan 0.000 0.435 14 G N 3.485 112.319 108.800 0.057 0.000 2.313 14 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.215 14 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.215 14 G C 0.212 175.186 174.900 0.123 0.000 1.023 14 G CA -0.011 45.134 45.100 0.076 0.000 0.626 14 G HN 0.755 nan 8.290 nan 0.000 0.503 15 N N 2.658 121.466 118.700 0.181 0.000 2.417 15 N HA 0.263 5.003 4.740 -0.000 0.000 0.272 15 N C -0.462 175.131 175.510 0.139 0.000 1.304 15 N CA -0.483 52.670 53.050 0.172 0.000 0.906 15 N CB 1.003 39.638 38.487 0.247 0.000 1.135 15 N HN 0.190 nan 8.380 nan 0.000 0.483 16 P HA -0.107 nan 4.420 nan 0.000 0.231 16 P C 0.471 177.747 177.300 -0.041 0.000 1.158 16 P CA 0.626 63.740 63.100 0.024 0.000 0.763 16 P CB 0.147 31.851 31.700 0.008 0.000 0.805 17 A N -0.548 122.257 122.820 -0.026 0.000 2.206 17 A HA 0.111 4.431 4.320 -0.000 0.000 0.211 17 A C 1.236 178.677 177.584 -0.238 0.000 1.158 17 A CA 0.429 52.377 52.037 -0.148 0.000 0.761 17 A CB -0.554 18.465 19.000 0.032 0.000 0.801 17 A HN 0.195 nan 8.150 nan 0.000 0.473 18 I N -0.315 120.172 120.570 -0.139 0.000 2.608 18 I HA 0.215 4.385 4.170 -0.000 0.000 0.295 18 I C -0.918 175.004 176.117 -0.325 0.000 1.049 18 I CA -0.633 60.494 61.300 -0.289 0.000 1.063 18 I CB 2.155 39.905 38.000 -0.417 0.000 1.248 18 I HN 0.109 nan 8.210 nan 0.000 0.424 19 N N 4.970 123.444 118.700 -0.377 0.000 2.425 19 N HA 0.474 5.214 4.740 -0.000 0.000 0.268 19 N C -1.433 173.849 175.510 -0.379 0.000 0.991 19 N CA -0.493 52.409 53.050 -0.247 0.000 0.931 19 N CB 1.195 39.586 38.487 -0.159 0.000 1.130 19 N HN 0.275 nan 8.380 nan 0.000 0.493 20 F N 1.583 121.504 119.950 -0.047 0.000 2.420 20 F HA 0.340 4.867 4.527 0.000 0.000 0.342 20 F C 0.465 176.238 175.800 -0.045 0.000 1.113 20 F CA -0.497 57.472 58.000 -0.051 0.000 1.059 20 F CB 1.309 40.279 39.000 -0.050 0.000 1.128 20 F HN 0.190 nan 8.300 nan 0.000 0.475 21 Q N 2.019 121.880 119.800 0.101 0.000 2.337 21 Q HA 0.613 4.953 4.340 -0.000 0.000 0.270 21 Q C 0.288 176.304 176.000 0.027 0.000 1.043 21 Q CA -0.636 55.193 55.803 0.043 0.000 0.794 21 Q CB 2.530 31.268 28.738 0.001 0.000 1.281 21 Q HN 0.932 nan 8.270 nan 0.000 0.446 22 G N 2.414 111.220 108.800 0.009 0.000 2.512 22 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 22 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 22 G C -0.320 174.575 174.900 -0.009 0.000 1.199 22 G CA -0.043 45.050 45.100 -0.013 0.000 0.941 22 G HN 0.732 nan 8.290 nan 0.000 0.569 23 D N 0.854 121.239 120.400 -0.025 0.000 2.344 23 D HA 0.244 4.884 4.640 -0.000 0.000 0.242 23 D C 1.364 177.652 176.300 -0.019 0.000 1.159 23 D CA 0.349 54.332 54.000 -0.028 0.000 0.859 23 D CB 0.002 40.778 40.800 -0.040 0.000 0.925 23 D HN 0.407 nan 8.370 nan 0.000 0.510 24 V N 0.373 120.293 119.914 0.011 0.000 2.999 24 V HA 0.201 4.321 4.120 -0.000 0.000 0.307 24 V C 0.892 176.978 176.094 -0.012 0.000 1.084 24 V CA 0.420 62.746 62.300 0.043 0.000 1.155 24 V CB 1.446 33.383 31.823 0.190 0.000 0.975 24 V HN 0.105 nan 8.190 nan 0.000 0.490 25 T N 2.163 116.700 114.554 -0.029 0.000 2.802 25 T HA 0.548 4.898 4.350 -0.000 0.000 0.311 25 T C -1.518 173.136 174.700 -0.078 0.000 1.405 25 T CA -0.357 61.681 62.100 -0.102 0.000 1.016 25 T CB 1.727 70.552 68.868 -0.071 0.000 1.352 25 T HN 0.381 nan 8.240 nan 0.000 0.498 26 V N 4.204 124.053 119.914 -0.109 0.000 2.448 26 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 26 V C 0.122 176.211 176.094 -0.008 0.000 1.025 26 V CA -0.818 61.464 62.300 -0.031 0.000 0.859 26 V CB 1.324 33.127 31.823 -0.032 0.000 0.988 26 V HN 0.722 nan 8.190 nan 0.000 0.431 27 L N 3.209 124.448 121.223 0.026 0.000 2.456 27 L HA 0.283 4.623 4.340 -0.000 0.000 0.257 27 L C 1.907 178.799 176.870 0.037 0.000 1.162 27 L CA -0.086 54.769 54.840 0.025 0.000 0.808 27 L CB 1.332 43.410 42.059 0.032 0.000 1.136 27 L HN 0.858 nan 8.230 nan 0.000 0.466 28 S N 0.369 116.085 115.700 0.026 0.000 2.419 28 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 28 S C 1.261 175.886 174.600 0.041 0.000 1.019 28 S CA 1.369 59.587 58.200 0.028 0.000 0.982 28 S CB -0.576 62.636 63.200 0.019 0.000 0.789 28 S HN 0.882 nan 8.310 nan 0.000 0.490 29 N N 1.456 120.184 118.700 0.048 0.000 2.461 29 N HA 0.189 4.929 4.740 -0.000 0.000 0.188 29 N C 1.285 176.844 175.510 0.082 0.000 1.134 29 N CA 0.852 53.936 53.050 0.056 0.000 0.878 29 N CB -0.570 37.947 38.487 0.051 0.000 0.972 29 N HN 0.685 nan 8.380 nan 0.000 0.456 30 G N -0.447 108.414 108.800 0.102 0.000 2.195 30 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.246 30 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.246 30 G C -0.285 174.763 174.900 0.247 0.000 0.984 30 G CA -0.033 45.162 45.100 0.158 0.000 0.633 30 G HN 0.549 nan 8.290 nan 0.000 0.525 31 N N -0.002 118.807 118.700 0.182 0.000 2.503 31 N HA 0.493 5.232 4.740 -0.000 0.000 0.267 31 N C -0.105 175.475 175.510 0.117 0.000 1.214 31 N CA -0.239 52.920 53.050 0.182 0.000 0.959 31 N CB 0.889 39.439 38.487 0.105 0.000 1.142 31 N HN 0.201 nan 8.380 nan 0.000 0.455 32 I N 1.790 122.370 120.570 0.016 0.000 2.304 32 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 32 I C 0.151 176.233 176.117 -0.058 0.000 1.018 32 I CA -0.241 61.010 61.300 -0.083 0.000 1.260 32 I CB 1.107 38.900 38.000 -0.346 0.000 1.390 32 I HN 0.422 nan 8.210 nan 0.000 0.475 33 Q N 6.449 126.239 119.800 -0.016 0.000 2.322 33 Q HA 0.297 4.637 4.340 -0.000 0.000 0.256 33 Q C 0.184 176.182 176.000 -0.004 0.000 0.960 33 Q CA -0.399 55.403 55.803 -0.001 0.000 0.934 33 Q CB 1.249 29.989 28.738 0.003 0.000 1.200 33 Q HN 0.756 nan 8.270 nan 0.000 0.435 34 L N 2.405 123.629 121.223 0.001 0.000 2.072 34 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 34 L C 1.048 177.904 176.870 -0.023 0.000 1.079 34 L CA 0.920 55.745 54.840 -0.025 0.000 0.752 34 L CB -0.158 41.855 42.059 -0.075 0.000 0.906 34 L HN 0.679 nan 8.230 nan 0.000 0.436 35 T N -3.072 111.496 114.554 0.024 0.000 2.918 35 T HA 0.274 4.624 4.350 -0.000 0.000 0.286 35 T C -0.247 174.451 174.700 -0.004 0.000 1.026 35 T CA -0.796 61.308 62.100 0.007 0.000 1.031 35 T CB 2.094 70.993 68.868 0.051 0.000 1.046 35 T HN -0.082 nan 8.240 nan 0.000 0.479 36 N N 1.794 120.474 118.700 -0.034 0.000 2.426 36 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 36 N C 0.535 175.998 175.510 -0.078 0.000 1.002 36 N CA -0.826 52.196 53.050 -0.047 0.000 0.942 36 N CB 0.697 39.155 38.487 -0.048 0.000 1.112 36 N HN 0.432 nan 8.380 nan 0.000 0.499 37 L N 3.088 124.258 121.223 -0.088 0.000 2.549 37 L HA 0.016 4.356 4.340 -0.000 0.000 0.230 37 L C 1.339 178.090 176.870 -0.197 0.000 1.162 37 L CA 0.853 55.598 54.840 -0.158 0.000 0.834 37 L CB -0.820 41.168 42.059 -0.118 0.000 0.947 37 L HN 0.599 nan 8.230 nan 0.000 0.452 38 N N -0.959 117.671 118.700 -0.116 0.000 2.205 38 N HA 0.068 4.808 4.740 -0.000 0.000 0.201 38 N C 0.400 175.868 175.510 -0.069 0.000 1.128 38 N CA 0.082 53.083 53.050 -0.081 0.000 0.867 38 N CB 1.157 39.622 38.487 -0.036 0.000 0.996 38 N HN 0.331 nan 8.380 nan 0.000 0.503 39 K N 0.896 121.246 120.400 -0.084 0.000 2.118 39 K HA 0.432 4.752 4.320 -0.000 0.000 0.254 39 K C -0.405 176.154 176.600 -0.069 0.000 0.961 39 K CA -0.547 55.703 56.287 -0.061 0.000 0.876 39 K CB 2.549 35.016 32.500 -0.054 0.000 1.077 39 K HN -0.277 nan 8.250 nan 0.000 0.440 40 V N 2.923 122.812 119.914 -0.041 0.000 2.546 40 V HA 0.060 4.180 4.120 -0.000 0.000 0.284 40 V C 0.326 176.396 176.094 -0.040 0.000 1.050 40 V CA -0.283 61.997 62.300 -0.032 0.000 0.981 40 V CB 0.644 32.461 31.823 -0.010 0.000 0.990 40 V HN 0.944 nan 8.190 nan 0.000 0.474 41 N N 1.754 120.427 118.700 -0.045 0.000 2.735 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 41 N C 0.349 175.823 175.510 -0.060 0.000 1.083 41 N CA 0.514 53.535 53.050 -0.049 0.000 0.703 41 N CB -0.389 38.076 38.487 -0.038 0.000 1.005 41 N HN 0.711 nan 8.380 nan 0.000 0.550 42 S N 0.186 115.846 115.700 -0.067 0.000 2.560 42 S HA 0.350 4.820 4.470 -0.000 0.000 0.284 42 S C 0.032 174.579 174.600 -0.087 0.000 1.327 42 S CA -0.113 58.045 58.200 -0.070 0.000 1.055 42 S CB 0.833 63.991 63.200 -0.069 0.000 0.868 42 S HN 0.189 nan 8.310 nan 0.000 0.506 43 V N 3.586 123.447 119.914 -0.088 0.000 2.711 43 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 43 V C 0.356 176.393 176.094 -0.096 0.000 1.097 43 V CA -0.331 61.900 62.300 -0.114 0.000 0.906 43 V CB 1.824 33.574 31.823 -0.122 0.000 1.015 43 V HN 1.062 nan 8.190 nan 0.000 0.427 44 G N 4.178 112.913 108.800 -0.109 0.000 2.617 44 G HA2 0.821 4.781 3.960 -0.000 0.000 0.306 44 G HA3 0.821 4.781 3.960 -0.000 0.000 0.306 44 G C -1.194 173.659 174.900 -0.079 0.000 1.360 44 G CA -0.759 44.300 45.100 -0.068 0.000 0.983 44 G HN 0.575 nan 8.290 nan 0.000 0.496 45 R N 0.167 120.643 120.500 -0.040 0.000 2.771 45 R HA 0.742 5.082 4.340 -0.000 0.000 0.274 45 R C -1.819 174.461 176.300 -0.034 0.000 0.987 45 R CA -0.945 55.142 56.100 -0.022 0.000 0.908 45 R CB 2.909 33.207 30.300 -0.004 0.000 1.213 45 R HN 0.410 nan 8.270 nan 0.000 0.468 46 V N 3.855 123.734 119.914 -0.058 0.000 2.686 46 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 46 V C -1.422 174.565 176.094 -0.178 0.000 1.065 46 V CA -0.625 61.545 62.300 -0.217 0.000 0.894 46 V CB 1.856 33.494 31.823 -0.310 0.000 1.004 46 V HN 0.546 nan 8.190 nan 0.000 0.424 47 L N 5.454 126.554 121.223 -0.206 0.000 2.354 47 L HA 0.545 4.885 4.340 -0.000 0.000 0.264 47 L C -1.152 175.702 176.870 -0.026 0.000 1.008 47 L CA -0.966 53.796 54.840 -0.129 0.000 0.819 47 L CB 2.079 44.041 42.059 -0.162 0.000 1.339 47 L HN 0.647 nan 8.230 nan 0.000 0.420 48 Y N 1.181 121.484 120.300 0.005 0.000 2.465 48 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 48 Y C 1.131 176.972 175.900 -0.099 0.000 1.102 48 Y CA 0.044 58.093 58.100 -0.085 0.000 1.358 48 Y CB 1.550 39.918 38.460 -0.155 0.000 1.213 48 Y HN 0.722 nan 8.280 nan 0.000 0.525 49 A N 6.212 128.687 122.820 -0.575 0.000 2.032 49 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 49 A C 1.123 178.505 177.584 -0.337 0.000 1.165 49 A CA 1.323 53.115 52.037 -0.408 0.000 0.645 49 A CB -0.540 18.237 19.000 -0.372 0.000 0.807 49 A HN 0.800 nan 8.150 nan 0.000 0.453 50 M N 1.113 120.437 119.600 -0.460 0.000 2.264 50 M HA 0.382 4.862 4.480 -0.000 0.000 0.352 50 M C -2.569 173.761 176.300 0.049 0.000 1.173 50 M CA -2.568 52.646 55.300 -0.143 0.000 1.075 50 M CB 1.735 34.291 32.600 -0.073 0.000 1.621 50 M HN -0.054 nan 8.290 nan 0.000 0.457 51 P HA 0.147 nan 4.420 nan 0.000 0.275 51 P C -1.359 176.021 177.300 0.133 0.000 1.227 51 P CA -0.308 62.834 63.100 0.070 0.000 0.781 51 P CB 0.826 32.535 31.700 0.016 0.000 0.906 52 V N 4.702 124.728 119.914 0.186 0.000 2.417 52 V HA 0.319 4.439 4.120 -0.000 0.000 0.291 52 V C 0.831 177.038 176.094 0.188 0.000 1.024 52 V CA -0.757 61.690 62.300 0.244 0.000 0.861 52 V CB 1.341 33.425 31.823 0.435 0.000 0.985 52 V HN 0.443 nan 8.190 nan 0.000 0.436 53 R N 4.513 125.096 120.500 0.138 0.000 2.248 53 R HA 0.335 4.675 4.340 -0.000 0.000 0.337 53 R C 1.023 177.422 176.300 0.165 0.000 1.085 53 R CA -0.153 55.992 56.100 0.076 0.000 0.934 53 R CB 0.450 30.768 30.300 0.029 0.000 1.034 53 R HN 0.849 nan 8.270 nan 0.000 0.465 54 I N 0.023 120.715 120.570 0.204 0.000 3.728 54 I HA 0.258 4.428 4.170 -0.000 0.000 0.307 54 I C -0.010 176.371 176.117 0.440 0.000 1.276 54 I CA -0.238 61.273 61.300 0.352 0.000 1.285 54 I CB 0.080 38.323 38.000 0.405 0.000 1.038 54 I HN 0.431 nan 8.210 nan 0.000 0.445 55 W N 0.688 122.060 121.300 0.120 0.000 3.298 55 W HA 0.574 5.234 4.660 -0.000 0.000 0.302 55 W C -1.918 174.646 176.519 0.075 0.000 1.255 55 W CA -1.184 56.219 57.345 0.097 0.000 1.196 55 W CB 0.584 30.098 29.460 0.091 0.000 1.364 55 W HN -0.179 nan 8.180 nan 0.000 0.566 56 S N 1.062 116.907 115.700 0.243 0.000 2.478 56 S HA 0.374 4.844 4.470 -0.000 0.000 0.312 56 S C 0.917 175.627 174.600 0.184 0.000 1.094 56 S CA 0.238 58.466 58.200 0.046 0.000 1.081 56 S CB 1.591 64.832 63.200 0.069 0.000 1.007 56 S HN 0.737 nan 8.310 nan 0.000 0.475 57 S N 4.334 120.036 115.700 0.003 0.000 2.481 57 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 57 S C 1.848 176.528 174.600 0.133 0.000 0.996 57 S CA 0.581 58.892 58.200 0.186 0.000 0.942 57 S CB -0.479 62.760 63.200 0.065 0.000 0.768 57 S HN 0.932 nan 8.310 nan 0.000 0.520 58 A N 2.210 125.072 122.820 0.071 0.000 1.872 58 A HA 0.024 4.343 4.320 -0.000 0.000 0.214 58 A C 2.538 180.166 177.584 0.075 0.000 1.187 58 A CA 1.895 53.967 52.037 0.059 0.000 0.614 58 A CB -1.277 17.742 19.000 0.031 0.000 0.826 58 A HN 0.740 nan 8.150 nan 0.000 0.442 59 T N -5.551 109.058 114.554 0.090 0.000 3.039 59 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 59 T C 1.546 176.313 174.700 0.112 0.000 1.052 59 T CA 1.230 63.382 62.100 0.088 0.000 1.125 59 T CB 0.253 69.168 68.868 0.079 0.000 0.908 59 T HN 1.705 nan 8.240 nan 0.000 0.473 60 G N 1.635 110.538 108.800 0.172 0.000 2.195 60 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 60 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 60 G C -0.065 174.941 174.900 0.176 0.000 0.984 60 G CA -0.078 45.134 45.100 0.186 0.000 0.633 60 G HN 0.702 nan 8.290 nan 0.000 0.525 61 N N -0.239 118.562 118.700 0.168 0.000 2.479 61 N HA 0.419 5.159 4.740 -0.000 0.000 0.257 61 N C -0.273 175.370 175.510 0.221 0.000 1.232 61 N CA 0.258 53.398 53.050 0.151 0.000 0.920 61 N CB 1.372 39.930 38.487 0.118 0.000 1.105 61 N HN 0.120 nan 8.380 nan 0.000 0.444 62 V N 1.136 121.162 119.914 0.188 0.000 2.604 62 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 62 V C 0.199 176.427 176.094 0.224 0.000 1.043 62 V CA -0.886 61.565 62.300 0.252 0.000 0.888 62 V CB 1.462 33.413 31.823 0.213 0.000 0.995 62 V HN 0.792 nan 8.190 nan 0.000 0.429 63 A N 3.543 126.531 122.820 0.280 0.000 2.296 63 A HA 0.766 5.086 4.320 -0.000 0.000 0.264 63 A C 0.356 178.107 177.584 0.279 0.000 1.097 63 A CA -0.124 52.061 52.037 0.247 0.000 0.811 63 A CB 0.509 19.672 19.000 0.271 0.000 1.072 63 A HN 0.778 nan 8.150 nan 0.000 0.495 64 S N -0.939 114.870 115.700 0.181 0.000 2.638 64 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 64 S C -0.973 173.713 174.600 0.142 0.000 1.096 64 S CA -0.279 57.978 58.200 0.096 0.000 0.953 64 S CB 1.252 64.424 63.200 -0.047 0.000 1.107 64 S HN 1.010 nan 8.310 nan 0.000 0.503 65 F N 0.134 120.118 119.950 0.057 0.000 2.668 65 F HA 0.859 5.386 4.527 -0.000 0.000 0.309 65 F C -1.963 173.736 175.800 -0.167 0.000 1.117 65 F CA -1.448 56.446 58.000 -0.177 0.000 0.951 65 F CB 0.765 39.559 39.000 -0.344 0.000 1.323 65 F HN 0.434 nan 8.300 nan 0.000 0.451 66 L N 1.849 123.100 121.223 0.045 0.000 2.410 66 L HA 0.863 5.203 4.340 -0.000 0.000 0.270 66 L C -0.948 175.876 176.870 -0.077 0.000 0.983 66 L CA 0.084 54.938 54.840 0.024 0.000 0.822 66 L CB 1.981 43.998 42.059 -0.069 0.000 1.285 66 L HN 1.096 nan 8.230 nan 0.000 0.409 67 T N 2.630 117.234 114.554 0.084 0.000 2.894 67 T HA 0.827 5.177 4.350 -0.000 0.000 0.309 67 T C -1.482 173.295 174.700 0.129 0.000 1.208 67 T CA -0.309 61.863 62.100 0.119 0.000 1.016 67 T CB 1.308 70.375 68.868 0.332 0.000 1.192 67 T HN 0.688 nan 8.240 nan 0.000 0.491 68 S N 2.244 118.063 115.700 0.199 0.000 2.546 68 S HA 0.860 5.330 4.470 -0.000 0.000 0.272 68 S C -1.547 173.242 174.600 0.314 0.000 1.140 68 S CA -0.714 57.515 58.200 0.050 0.000 0.920 68 S CB 0.899 64.104 63.200 0.008 0.000 1.083 68 S HN 0.711 nan 8.310 nan 0.000 0.476 69 F N -0.579 119.521 119.950 0.251 0.000 2.685 69 F HA 0.913 5.440 4.527 -0.000 0.000 0.315 69 F C -0.543 175.304 175.800 0.079 0.000 1.126 69 F CA -1.103 57.049 58.000 0.254 0.000 0.950 69 F CB 1.099 40.244 39.000 0.241 0.000 1.360 69 F HN 0.481 nan 8.300 nan 0.000 0.469 70 S N 0.988 116.872 115.700 0.307 0.000 2.547 70 S HA 0.864 5.334 4.470 -0.000 0.000 0.281 70 S C -1.295 173.369 174.600 0.106 0.000 1.118 70 S CA -0.612 57.632 58.200 0.072 0.000 0.947 70 S CB 1.690 64.893 63.200 0.005 0.000 1.053 70 S HN 1.214 nan 8.310 nan 0.000 0.482 71 F N -0.403 119.551 119.950 0.006 0.000 2.664 71 F HA 0.911 5.438 4.527 -0.000 0.000 0.329 71 F C -0.602 175.195 175.800 -0.004 0.000 1.090 71 F CA -1.057 56.913 58.000 -0.051 0.000 0.978 71 F CB 1.275 40.198 39.000 -0.130 0.000 1.378 71 F HN 0.779 nan 8.300 nan 0.000 0.495 72 E N 1.517 121.925 120.200 0.346 0.000 2.321 72 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 72 E C -2.002 174.743 176.600 0.242 0.000 0.902 72 E CA -0.868 55.667 56.400 0.226 0.000 0.758 72 E CB 2.116 31.870 29.700 0.090 0.000 1.213 72 E HN 0.836 nan 8.360 nan 0.000 0.426 73 M N 3.757 123.486 119.600 0.215 0.000 2.190 73 M HA 0.385 4.865 4.480 -0.000 0.000 0.312 73 M C -0.824 175.491 176.300 0.025 0.000 0.990 73 M CA -0.626 54.722 55.300 0.081 0.000 0.927 73 M CB 2.049 34.725 32.600 0.127 0.000 1.571 73 M HN 0.245 nan 8.290 nan 0.000 0.427 74 K N 2.121 122.501 120.400 -0.035 0.000 2.324 74 K HA 0.381 4.700 4.320 -0.000 0.000 0.253 74 K C -1.219 175.361 176.600 -0.034 0.000 0.932 74 K CA -0.696 55.579 56.287 -0.019 0.000 0.799 74 K CB 1.565 34.061 32.500 -0.007 0.000 1.154 74 K HN 0.487 nan 8.250 nan 0.000 0.425 75 D N 2.743 123.138 120.400 -0.009 0.000 2.361 75 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 75 D C 0.124 176.434 176.300 0.017 0.000 1.200 75 D CA 0.217 54.221 54.000 0.007 0.000 0.915 75 D CB 0.567 41.380 40.800 0.020 0.000 1.170 75 D HN 0.558 nan 8.370 nan 0.000 0.444 76 I N -3.461 117.137 120.570 0.045 0.000 2.841 76 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 76 I C -0.942 175.243 176.117 0.113 0.000 1.304 76 I CA -1.276 60.066 61.300 0.069 0.000 1.019 76 I CB 2.140 40.182 38.000 0.070 0.000 1.282 76 I HN 0.194 nan 8.210 nan 0.000 0.432 77 K N 2.016 122.472 120.400 0.093 0.000 2.185 77 K HA 0.457 4.777 4.320 -0.000 0.000 0.271 77 K C -1.071 175.590 176.600 0.101 0.000 1.013 77 K CA -0.457 55.869 56.287 0.065 0.000 0.943 77 K CB 1.177 33.693 32.500 0.026 0.000 0.998 77 K HN 0.605 nan 8.250 nan 0.000 0.468 78 D N 1.158 121.504 120.400 -0.089 0.000 2.593 78 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 78 D C -0.974 175.196 176.300 -0.216 0.000 1.257 78 D CA -0.240 53.673 54.000 -0.145 0.000 0.828 78 D CB -0.186 40.497 40.800 -0.196 0.000 1.049 78 D HN 0.391 nan 8.370 nan 0.000 0.490 79 Y N 0.739 121.043 120.300 0.007 0.000 2.300 79 Y HA 0.274 4.824 4.550 -0.000 0.000 0.328 79 Y C 0.991 176.902 175.900 0.018 0.000 1.270 79 Y CA -0.870 57.235 58.100 0.008 0.000 1.352 79 Y CB 0.612 39.073 38.460 0.003 0.000 1.286 79 Y HN -0.178 nan 8.280 nan 0.000 0.536 80 D N 2.485 122.998 120.400 0.187 0.000 2.348 80 D HA 0.175 4.815 4.640 -0.000 0.000 0.253 80 D C -2.668 173.718 176.300 0.143 0.000 1.161 80 D CA -2.229 51.857 54.000 0.143 0.000 0.876 80 D CB 0.892 41.778 40.800 0.143 0.000 1.160 80 D HN 0.113 nan 8.370 nan 0.000 0.459 81 P HA 0.224 nan 4.420 nan 0.000 0.257 81 P C -1.239 176.141 177.300 0.133 0.000 1.227 81 P CA 0.204 63.363 63.100 0.098 0.000 0.981 81 P CB 0.370 32.117 31.700 0.077 0.000 1.044 82 A N 3.075 125.962 122.820 0.112 0.000 2.602 82 A HA 0.501 4.821 4.320 -0.000 0.000 0.290 82 A C -0.222 177.483 177.584 0.201 0.000 1.114 82 A CA -0.476 51.648 52.037 0.145 0.000 0.683 82 A CB 1.023 20.044 19.000 0.035 0.000 1.281 82 A HN 0.258 nan 8.150 nan 0.000 0.416 83 D N -0.730 119.804 120.400 0.223 0.000 2.449 83 D HA 0.447 5.087 4.640 -0.000 0.000 0.210 83 D C 0.684 177.102 176.300 0.198 0.000 1.094 83 D CA 1.515 55.608 54.000 0.156 0.000 0.846 83 D CB 0.950 41.776 40.800 0.044 0.000 1.003 83 D HN 1.315 nan 8.370 nan 0.000 0.504 84 G N -0.080 108.897 108.800 0.296 0.000 2.343 84 G HA2 0.037 3.997 3.960 -0.000 0.000 0.465 84 G HA3 0.037 3.997 3.960 -0.000 0.000 0.465 84 G C -1.467 173.417 174.900 -0.027 0.000 1.282 84 G CA -0.991 44.237 45.100 0.212 0.000 0.996 84 G HN 0.039 nan 8.290 nan 0.000 0.521 85 I N 0.142 120.707 120.570 -0.009 0.000 2.740 85 I HA 0.761 4.931 4.170 -0.000 0.000 0.303 85 I C -0.238 175.907 176.117 0.046 0.000 1.044 85 I CA -1.063 60.182 61.300 -0.092 0.000 1.064 85 I CB 2.300 40.158 38.000 -0.236 0.000 1.249 85 I HN 0.664 nan 8.210 nan 0.000 0.433 86 I N 4.226 124.812 120.570 0.027 0.000 2.534 86 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 86 I C -1.595 174.631 176.117 0.183 0.000 1.077 86 I CA -0.653 60.697 61.300 0.085 0.000 1.051 86 I CB 1.927 39.862 38.000 -0.109 0.000 1.234 86 I HN 0.472 nan 8.210 nan 0.000 0.425 87 F N 9.918 129.932 119.950 0.107 0.000 2.411 87 F HA 0.619 5.146 4.527 -0.000 0.000 0.355 87 F C -1.202 174.630 175.800 0.054 0.000 1.117 87 F CA -0.669 57.232 58.000 -0.165 0.000 1.139 87 F CB 0.633 39.565 39.000 -0.113 0.000 1.120 87 F HN 0.317 nan 8.300 nan 0.000 0.493 88 F N 5.348 124.723 119.950 -0.957 0.000 2.650 88 F HA 0.830 5.357 4.527 -0.000 0.000 0.320 88 F C -1.886 173.446 175.800 -0.780 0.000 1.091 88 F CA -2.307 55.276 58.000 -0.695 0.000 0.962 88 F CB 0.977 39.725 39.000 -0.420 0.000 1.363 88 F HN 0.235 nan 8.300 nan 0.000 0.482 89 I N 1.847 122.086 120.570 -0.551 0.000 2.466 89 I HA 0.818 4.988 4.170 -0.000 0.000 0.289 89 I C -0.492 175.428 176.117 -0.329 0.000 1.026 89 I CA -0.910 59.942 61.300 -0.747 0.000 1.078 89 I CB 1.591 39.134 38.000 -0.763 0.000 1.249 89 I HN 1.037 nan 8.210 nan 0.000 0.429 90 A N 6.541 129.142 122.820 -0.365 0.000 2.593 90 A HA 0.902 5.222 4.320 -0.000 0.000 0.290 90 A C -2.969 174.473 177.584 -0.237 0.000 1.126 90 A CA -1.740 50.185 52.037 -0.185 0.000 0.695 90 A CB 1.537 20.549 19.000 0.020 0.000 1.290 90 A HN 0.377 nan 8.150 nan 0.000 0.414 91 P HA 0.079 nan 4.420 nan 0.000 0.268 91 P C 0.494 177.721 177.300 -0.123 0.000 1.208 91 P CA 0.284 63.273 63.100 -0.185 0.000 0.777 91 P CB 0.402 31.990 31.700 -0.187 0.000 0.875 92 E N 1.731 121.875 120.200 -0.093 0.000 2.401 92 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 92 E C 0.496 177.062 176.600 -0.057 0.000 1.023 92 E CA 1.080 57.436 56.400 -0.074 0.000 0.859 92 E CB -0.532 29.135 29.700 -0.055 0.000 0.780 92 E HN 0.433 nan 8.360 nan 0.000 0.523 93 D N 1.028 121.400 120.400 -0.047 0.000 2.325 93 D HA -0.042 4.598 4.640 -0.000 0.000 0.225 93 D C 0.265 176.550 176.300 -0.025 0.000 1.096 93 D CA -0.103 53.879 54.000 -0.030 0.000 0.844 93 D CB -0.151 40.639 40.800 -0.017 0.000 0.925 93 D HN -0.022 nan 8.370 nan 0.000 0.513 94 T N 0.640 115.174 114.554 -0.033 0.000 2.934 94 T HA 0.069 4.419 4.350 -0.000 0.000 0.306 94 T C -0.264 174.431 174.700 -0.008 0.000 1.042 94 T CA 0.251 62.344 62.100 -0.012 0.000 1.145 94 T CB 0.462 69.336 68.868 0.011 0.000 0.982 94 T HN 0.072 nan 8.240 nan 0.000 0.544 95 Q N 3.164 122.958 119.800 -0.011 0.000 2.495 95 Q HA 0.435 4.775 4.340 -0.000 0.000 0.287 95 Q C -0.181 175.791 176.000 -0.046 0.000 1.078 95 Q CA -0.831 54.958 55.803 -0.022 0.000 0.793 95 Q CB 1.884 30.610 28.738 -0.020 0.000 1.459 95 Q HN 0.729 nan 8.270 nan 0.000 0.422 96 I N 2.836 123.370 120.570 -0.060 0.000 2.683 96 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 96 I C -1.851 174.219 176.117 -0.078 0.000 1.175 96 I CA -1.187 60.055 61.300 -0.096 0.000 1.429 96 I CB 0.054 38.001 38.000 -0.089 0.000 1.371 96 I HN 0.178 nan 8.210 nan 0.000 0.569 97 P HA -0.028 nan 4.420 nan 0.000 0.261 97 P C -0.515 176.757 177.300 -0.047 0.000 1.173 97 P CA -0.078 62.985 63.100 -0.061 0.000 0.760 97 P CB 0.435 32.091 31.700 -0.073 0.000 0.783 98 A N 3.779 126.581 122.820 -0.029 0.000 2.540 98 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 98 A C 1.542 179.112 177.584 -0.022 0.000 1.061 98 A CA 0.543 52.566 52.037 -0.023 0.000 0.758 98 A CB -1.097 17.895 19.000 -0.014 0.000 0.991 98 A HN 0.925 nan 8.150 nan 0.000 0.502 99 G N 1.603 110.390 108.800 -0.023 0.000 2.198 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 99 G C 0.544 175.430 174.900 -0.024 0.000 1.025 99 G CA 0.750 45.838 45.100 -0.020 0.000 0.769 99 G HN 1.838 nan 8.290 nan 0.000 0.507 100 S N -0.497 115.181 115.700 -0.038 0.000 2.552 100 S HA 0.302 4.772 4.470 -0.000 0.000 0.289 100 S C 1.717 176.293 174.600 -0.039 0.000 1.304 100 S CA 0.301 58.472 58.200 -0.048 0.000 1.063 100 S CB 0.021 63.175 63.200 -0.076 0.000 0.848 100 S HN 1.147 nan 8.310 nan 0.000 0.499 101 I N 2.734 123.286 120.570 -0.029 0.000 3.891 101 I HA 0.434 4.604 4.170 -0.000 0.000 0.331 101 I C 1.253 177.351 176.117 -0.032 0.000 1.406 101 I CA -0.184 61.104 61.300 -0.021 0.000 1.139 101 I CB -0.995 37.006 38.000 0.001 0.000 1.056 101 I HN 0.840 nan 8.210 nan 0.000 0.399 102 G N 2.275 111.041 108.800 -0.056 0.000 2.660 102 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.321 102 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.321 102 G C 0.905 175.773 174.900 -0.053 0.000 1.246 102 G CA 0.986 46.041 45.100 -0.076 0.000 1.000 102 G HN 1.351 nan 8.290 nan 0.000 0.550 103 G N -0.803 107.965 108.800 -0.054 0.000 2.661 103 G HA2 0.087 4.047 3.960 -0.000 0.000 0.327 103 G HA3 0.087 4.047 3.960 -0.000 0.000 0.327 103 G C 1.886 176.788 174.900 0.003 0.000 1.320 103 G CA 2.408 47.483 45.100 -0.042 0.000 0.997 103 G HN 2.415 nan 8.290 nan 0.000 0.543 104 G N -0.412 108.450 108.800 0.102 0.000 2.708 104 G HA2 0.208 4.168 3.960 -0.000 0.000 0.210 104 G HA3 0.208 4.168 3.960 -0.000 0.000 0.210 104 G C 1.682 176.639 174.900 0.095 0.000 1.141 104 G CA 2.140 47.378 45.100 0.230 0.000 0.788 104 G HN 1.754 nan 8.290 nan 0.000 0.531 105 T N -1.661 112.883 114.554 -0.017 0.000 3.081 105 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 105 T C 1.584 176.144 174.700 -0.233 0.000 1.113 105 T CA 0.336 62.325 62.100 -0.185 0.000 1.082 105 T CB -0.184 68.601 68.868 -0.139 0.000 0.939 105 T HN 0.438 nan 8.240 nan 0.000 0.506 106 L N 0.203 121.313 121.223 -0.189 0.000 4.625 106 L HA -0.247 4.093 4.340 -0.000 0.000 0.428 106 L C 1.496 178.156 176.870 -0.350 0.000 1.129 106 L CA 0.489 55.179 54.840 -0.251 0.000 0.978 106 L CB -2.431 39.475 42.059 -0.254 0.000 2.043 106 L HN 0.679 nan 8.230 nan 0.000 0.847 107 G N -0.838 107.772 108.800 -0.317 0.000 2.159 107 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 107 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 107 G C 0.458 175.068 174.900 -0.483 0.000 0.977 107 G CA 0.651 45.544 45.100 -0.345 0.000 0.652 107 G HN 1.080 nan 8.290 nan 0.000 0.531 108 V N -2.283 117.268 119.914 -0.605 0.000 3.432 108 V HA 0.702 4.822 4.120 -0.000 0.000 0.298 108 V C 0.698 176.465 176.094 -0.545 0.000 1.464 108 V CA 1.065 62.866 62.300 -0.830 0.000 1.046 108 V CB 0.100 30.974 31.823 -1.582 0.000 0.887 108 V HN 1.450 nan 8.190 nan 0.000 0.441 109 S N 0.468 115.984 115.700 -0.306 0.000 2.720 109 S HA 0.711 5.181 4.470 -0.000 0.000 0.287 109 S C -0.904 173.647 174.600 -0.081 0.000 1.168 109 S CA -0.167 57.971 58.200 -0.104 0.000 0.832 109 S CB 2.032 65.203 63.200 -0.049 0.000 1.166 109 S HN 0.473 nan 8.310 nan 0.000 0.493 110 D N -0.049 120.336 120.400 -0.026 0.000 2.506 110 D HA 0.397 5.037 4.640 -0.000 0.000 0.272 110 D C 1.115 177.428 176.300 0.022 0.000 1.214 110 D CA -0.416 53.581 54.000 -0.005 0.000 1.067 110 D CB -0.724 40.084 40.800 0.015 0.000 1.117 110 D HN 0.402 nan 8.370 nan 0.000 0.578 111 T N -0.723 113.865 114.554 0.058 0.000 2.720 111 T HA -0.123 4.226 4.350 -0.000 0.000 0.268 111 T C 1.443 176.275 174.700 0.221 0.000 1.037 111 T CA 1.149 63.323 62.100 0.124 0.000 1.144 111 T CB -0.155 68.762 68.868 0.082 0.000 0.864 111 T HN 0.315 nan 8.240 nan 0.000 0.444 112 K N 0.478 120.970 120.400 0.154 0.000 2.362 112 K HA 0.104 4.424 4.320 -0.000 0.000 0.200 112 K C 1.796 178.544 176.600 0.246 0.000 1.046 112 K CA 0.821 57.225 56.287 0.196 0.000 0.952 112 K CB -0.489 32.073 32.500 0.102 0.000 0.753 112 K HN 0.553 nan 8.250 nan 0.000 0.466 113 G N 0.109 108.944 108.800 0.058 0.000 2.179 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 113 G C 0.247 175.093 174.900 -0.089 0.000 0.990 113 G CA 0.107 45.057 45.100 -0.250 0.000 0.646 113 G HN 0.581 nan 8.290 nan 0.000 0.517 114 A N -0.384 122.434 122.820 -0.003 0.000 2.264 114 A HA 1.046 5.366 4.320 -0.000 0.000 0.304 114 A C 0.798 178.437 177.584 0.091 0.000 1.100 114 A CA 0.563 52.613 52.037 0.022 0.000 0.839 114 A CB 1.474 20.478 19.000 0.007 0.000 1.121 114 A HN 2.104 nan 8.150 nan 0.000 0.496 115 G N -1.158 107.716 108.800 0.125 0.000 2.349 115 G HA2 0.442 4.402 3.960 -0.000 0.000 0.294 115 G HA3 0.442 4.402 3.960 -0.000 0.000 0.294 115 G C -1.563 173.468 174.900 0.220 0.000 1.380 115 G CA -0.658 44.593 45.100 0.252 0.000 0.811 115 G HN 1.019 nan 8.290 nan 0.000 0.519 116 H N -0.049 119.145 119.070 0.207 0.000 2.691 116 H HA 0.631 5.187 4.556 -0.000 0.000 0.281 116 H C -0.599 174.866 175.328 0.228 0.000 1.121 116 H CA -0.837 55.265 56.048 0.090 0.000 1.254 116 H CB 0.208 30.008 29.762 0.063 0.000 1.390 116 H HN 0.627 nan 8.280 nan 0.000 0.491 117 F N 1.734 121.755 119.950 0.118 0.000 3.031 117 F HA 0.498 5.025 4.527 -0.000 0.000 0.326 117 F C -2.521 173.278 175.800 -0.002 0.000 1.143 117 F CA -1.068 56.931 58.000 -0.001 0.000 0.871 117 F CB 0.564 39.571 39.000 0.010 0.000 1.377 117 F HN 0.017 nan 8.300 nan 0.000 0.462 118 V N 0.805 120.786 119.914 0.112 0.000 2.686 118 V HA 0.948 5.068 4.120 -0.000 0.000 0.306 118 V C -0.178 176.020 176.094 0.172 0.000 1.065 118 V CA 0.066 62.377 62.300 0.019 0.000 0.894 118 V CB 1.323 33.120 31.823 -0.043 0.000 1.004 118 V HN 1.456 nan 8.190 nan 0.000 0.424 119 G N 2.413 111.333 108.800 0.200 0.000 2.559 119 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 119 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 119 G C -2.056 172.952 174.900 0.179 0.000 1.424 119 G CA -0.501 44.709 45.100 0.183 0.000 0.786 119 G HN 0.557 nan 8.290 nan 0.000 0.485 120 V N 1.088 121.131 119.914 0.215 0.000 2.409 120 V HA 0.499 4.619 4.120 -0.000 0.000 0.291 120 V C -0.114 175.929 176.094 -0.085 0.000 1.020 120 V CA -0.704 61.658 62.300 0.104 0.000 0.848 120 V CB 1.052 33.033 31.823 0.263 0.000 0.990 120 V HN 0.930 nan 8.190 nan 0.000 0.430 121 E N 3.921 123.967 120.200 -0.257 0.000 2.202 121 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 121 E C -1.577 174.620 176.600 -0.672 0.000 0.951 121 E CA -0.716 55.505 56.400 -0.298 0.000 0.813 121 E CB 1.734 31.367 29.700 -0.111 0.000 1.151 121 E HN 0.435 nan 8.360 nan 0.000 0.398 122 F N 1.674 121.562 119.950 -0.104 0.000 2.363 122 F HA 0.226 4.753 4.527 -0.000 0.000 0.366 122 F C -0.153 175.634 175.800 -0.022 0.000 1.083 122 F CA -0.911 57.003 58.000 -0.142 0.000 1.176 122 F CB 0.984 39.801 39.000 -0.305 0.000 1.432 122 F HN 0.438 nan 8.300 nan 0.000 0.482 123 D N 1.572 121.937 120.400 -0.058 0.000 2.277 123 D HA 0.118 4.758 4.640 -0.000 0.000 0.249 123 D C 0.910 177.245 176.300 0.058 0.000 1.134 123 D CA 0.233 54.170 54.000 -0.104 0.000 0.863 123 D CB 1.504 41.997 40.800 -0.512 0.000 1.143 123 D HN 0.526 nan 8.370 nan 0.000 0.458 124 T N 1.085 115.748 114.554 0.182 0.000 3.174 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.269 124 T C -0.200 174.654 174.700 0.257 0.000 1.017 124 T CA -0.487 61.741 62.100 0.214 0.000 0.899 124 T CB -0.338 68.662 68.868 0.220 0.000 1.077 124 T HN 0.331 nan 8.240 nan 0.000 0.552 125 Y N 0.477 120.854 120.300 0.128 0.000 2.482 125 Y HA 0.561 5.111 4.550 -0.000 0.000 0.334 125 Y C -0.959 175.042 175.900 0.168 0.000 1.091 125 Y CA -1.157 57.022 58.100 0.131 0.000 1.027 125 Y CB 2.177 40.704 38.460 0.113 0.000 1.306 125 Y HN 0.022 nan 8.280 nan 0.000 0.446 126 S N 4.558 119.955 115.700 -0.505 0.000 2.473 126 S HA 0.323 4.792 4.470 -0.000 0.000 0.312 126 S C -1.085 173.479 174.600 -0.060 0.000 1.087 126 S CA -0.478 57.613 58.200 -0.181 0.000 1.077 126 S CB -0.933 62.147 63.200 -0.200 0.000 1.065 126 S HN 0.639 nan 8.310 nan 0.000 0.510 127 N N 2.537 121.378 118.700 0.236 0.000 2.437 127 N HA 0.132 4.872 4.740 -0.000 0.000 0.243 127 N C 1.195 176.740 175.510 0.059 0.000 1.041 127 N CA -0.238 52.943 53.050 0.220 0.000 0.940 127 N CB 1.358 39.999 38.487 0.257 0.000 1.133 127 N HN 0.593 nan 8.380 nan 0.000 0.506 128 S N 1.733 117.437 115.700 0.005 0.000 2.399 128 S HA -0.222 4.248 4.470 -0.000 0.000 0.231 128 S C 1.507 176.063 174.600 -0.074 0.000 1.022 128 S CA 0.788 58.974 58.200 -0.024 0.000 0.983 128 S CB -0.207 62.980 63.200 -0.022 0.000 0.803 128 S HN 0.710 nan 8.310 nan 0.000 0.480 129 E N 0.402 120.481 120.200 -0.200 0.000 2.409 129 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 129 E C 0.154 176.556 176.600 -0.330 0.000 1.024 129 E CA 0.838 57.041 56.400 -0.328 0.000 0.861 129 E CB -0.426 28.963 29.700 -0.518 0.000 0.788 129 E HN 0.757 nan 8.360 nan 0.000 0.521 130 Y N 0.744 121.079 120.300 0.058 0.000 2.682 130 Y HA 0.304 4.854 4.550 -0.000 0.000 0.251 130 Y C 0.044 175.970 175.900 0.042 0.000 1.172 130 Y CA -1.343 56.790 58.100 0.055 0.000 1.186 130 Y CB -0.114 38.392 38.460 0.076 0.000 1.216 130 Y HN -0.090 nan 8.280 nan 0.000 0.540 131 N N 1.221 119.993 118.700 0.120 0.000 2.721 131 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 131 N C -0.911 174.626 175.510 0.045 0.000 1.072 131 N CA 1.023 54.111 53.050 0.064 0.000 0.710 131 N CB -0.689 37.831 38.487 0.055 0.000 0.993 131 N HN 0.383 nan 8.380 nan 0.000 0.547 132 D N 0.630 121.070 120.400 0.066 0.000 2.362 132 D HA 0.257 4.897 4.640 -0.000 0.000 0.242 132 D C -1.679 174.564 176.300 -0.096 0.000 1.132 132 D CA -0.762 53.242 54.000 0.006 0.000 0.907 132 D CB 0.554 41.441 40.800 0.144 0.000 1.195 132 D HN 0.106 nan 8.370 nan 0.000 0.429 133 P HA 0.106 nan 4.420 nan 0.000 0.273 133 P C -1.794 175.459 177.300 -0.079 0.000 1.250 133 P CA -0.819 62.167 63.100 -0.191 0.000 0.793 133 P CB 0.229 31.745 31.700 -0.306 0.000 1.011 134 P HA -0.064 nan 4.420 nan 0.000 0.226 134 P C 0.302 177.607 177.300 0.008 0.000 1.153 134 P CA 1.299 64.387 63.100 -0.020 0.000 0.777 134 P CB 0.049 31.738 31.700 -0.018 0.000 0.794 135 T N -3.423 111.166 114.554 0.059 0.000 2.910 135 T HA 0.358 4.708 4.350 -0.000 0.000 0.287 135 T C -0.215 174.632 174.700 0.245 0.000 1.050 135 T CA -0.814 61.346 62.100 0.101 0.000 1.011 135 T CB 1.015 69.930 68.868 0.080 0.000 1.195 135 T HN -0.286 nan 8.240 nan 0.000 0.540 136 D N 1.867 122.387 120.400 0.200 0.000 2.406 136 D HA 0.247 4.887 4.640 -0.000 0.000 0.234 136 D C 0.400 176.955 176.300 0.426 0.000 1.196 136 D CA 0.995 55.151 54.000 0.259 0.000 0.881 136 D CB 0.061 40.941 40.800 0.133 0.000 1.205 136 D HN 0.867 nan 8.370 nan 0.000 0.453 137 H N -3.243 116.056 119.070 0.383 0.000 2.987 137 H HA 0.440 4.996 4.556 -0.000 0.000 0.316 137 H C -1.698 173.790 175.328 0.267 0.000 1.380 137 H CA -0.922 55.335 56.048 0.350 0.000 1.160 137 H CB -0.112 29.764 29.762 0.189 0.000 1.865 137 H HN 0.113 nan 8.280 nan 0.000 0.521 138 V N 0.530 120.552 119.914 0.180 0.000 2.513 138 V HA 0.711 4.831 4.120 -0.000 0.000 0.299 138 V C 0.545 176.636 176.094 -0.004 0.000 1.035 138 V CA 0.144 62.344 62.300 -0.166 0.000 0.889 138 V CB 1.448 33.094 31.823 -0.294 0.000 0.988 138 V HN 1.039 nan 8.190 nan 0.000 0.440 139 G N 3.762 112.512 108.800 -0.083 0.000 2.659 139 G HA2 0.673 4.633 3.960 -0.000 0.000 0.296 139 G HA3 0.673 4.633 3.960 -0.000 0.000 0.296 139 G C -1.453 173.443 174.900 -0.006 0.000 1.369 139 G CA -0.616 44.507 45.100 0.037 0.000 0.937 139 G HN 0.386 nan 8.290 nan 0.000 0.485 140 I N 1.926 122.516 120.570 0.033 0.000 2.315 140 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 140 I C -0.852 175.290 176.117 0.042 0.000 1.006 140 I CA -0.934 60.395 61.300 0.048 0.000 1.265 140 I CB 1.228 39.261 38.000 0.056 0.000 1.387 140 I HN 0.285 nan 8.210 nan 0.000 0.475 141 D N 6.001 126.432 120.400 0.053 0.000 2.256 141 D HA 0.465 5.105 4.640 -0.000 0.000 0.246 141 D C -0.467 175.771 176.300 -0.103 0.000 1.042 141 D CA -0.239 53.770 54.000 0.017 0.000 0.841 141 D CB 2.934 43.819 40.800 0.142 0.000 1.223 141 D HN 0.075 nan 8.370 nan 0.000 0.470 142 V N 3.537 123.330 119.914 -0.201 0.000 2.340 142 V HA 0.210 4.330 4.120 -0.000 0.000 0.277 142 V C 0.100 175.945 176.094 -0.416 0.000 1.017 142 V CA -0.835 61.296 62.300 -0.281 0.000 0.820 142 V CB 0.601 32.339 31.823 -0.141 0.000 1.028 142 V HN 0.546 nan 8.190 nan 0.000 0.436 143 N N 1.487 119.705 118.700 -0.803 0.000 2.800 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 143 N C 0.014 175.230 175.510 -0.491 0.000 1.078 143 N CA 1.622 54.248 53.050 -0.707 0.000 0.804 143 N CB -0.764 37.538 38.487 -0.309 0.000 1.135 143 N HN 0.837 nan 8.380 nan 0.000 0.565 144 S N -1.430 113.983 115.700 -0.478 0.000 2.558 144 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 144 S C 0.523 175.128 174.600 0.007 0.000 1.143 144 S CA -0.182 57.945 58.200 -0.121 0.000 0.865 144 S CB 1.188 64.332 63.200 -0.093 0.000 1.102 144 S HN 0.313 nan 8.310 nan 0.000 0.454 145 V N 0.149 120.064 119.914 0.002 0.000 3.573 145 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 145 V C 0.587 176.680 176.094 -0.001 0.000 1.221 145 V CA 0.764 63.049 62.300 -0.025 0.000 1.163 145 V CB -0.414 31.275 31.823 -0.224 0.000 0.847 145 V HN 0.757 nan 8.190 nan 0.000 0.468 146 D N 2.166 122.571 120.400 0.008 0.000 2.494 146 D HA 0.187 4.827 4.640 -0.000 0.000 0.217 146 D C 0.225 176.547 176.300 0.037 0.000 1.153 146 D CA 0.240 54.280 54.000 0.065 0.000 0.954 146 D CB 0.472 41.316 40.800 0.072 0.000 1.034 146 D HN 0.434 nan 8.370 nan 0.000 0.518 147 S N 1.497 117.231 115.700 0.056 0.000 2.571 147 S HA -0.061 4.409 4.470 -0.000 0.000 0.298 147 S C 1.801 176.413 174.600 0.021 0.000 1.280 147 S CA -0.583 57.643 58.200 0.044 0.000 1.052 147 S CB 1.545 64.790 63.200 0.075 0.000 0.799 147 S HN 0.353 nan 8.310 nan 0.000 0.501 148 V N 2.697 122.617 119.914 0.010 0.000 2.809 148 V HA 0.042 4.162 4.120 -0.000 0.000 0.256 148 V C 0.913 177.014 176.094 0.013 0.000 1.080 148 V CA 1.533 63.835 62.300 0.003 0.000 1.102 148 V CB -0.549 31.271 31.823 -0.004 0.000 0.705 148 V HN 0.815 nan 8.190 nan 0.000 0.475 149 K N -0.658 119.756 120.400 0.023 0.000 2.610 149 K HA 0.435 4.755 4.320 -0.000 0.000 0.278 149 K C -1.063 175.562 176.600 0.042 0.000 0.964 149 K CA -0.081 56.222 56.287 0.027 0.000 0.859 149 K CB 2.128 34.645 32.500 0.029 0.000 1.434 149 K HN 0.139 nan 8.250 nan 0.000 0.410 150 T N -1.558 113.020 114.554 0.041 0.000 2.816 150 T HA 0.686 5.036 4.350 -0.000 0.000 0.299 150 T C -1.543 173.204 174.700 0.078 0.000 1.230 150 T CA -0.761 61.383 62.100 0.074 0.000 1.007 150 T CB 1.683 70.575 68.868 0.040 0.000 1.289 150 T HN 0.422 nan 8.240 nan 0.000 0.508 151 V N 1.369 121.361 119.914 0.129 0.000 2.777 151 V HA 0.623 4.742 4.120 -0.000 0.000 0.306 151 V C -2.960 173.265 176.094 0.219 0.000 1.112 151 V CA -2.201 60.181 62.300 0.137 0.000 0.917 151 V CB 2.250 34.145 31.823 0.120 0.000 1.018 151 V HN 0.894 nan 8.190 nan 0.000 0.426 152 P HA 0.199 nan 4.420 nan 0.000 0.265 152 P C -1.500 176.009 177.300 0.347 0.000 1.193 152 P CA 0.605 63.849 63.100 0.241 0.000 0.765 152 P CB 0.223 32.013 31.700 0.150 0.000 0.823 153 W N 3.645 125.036 121.300 0.150 0.000 3.018 153 W HA 0.550 5.210 4.660 -0.000 0.000 0.352 153 W C -1.781 174.823 176.519 0.140 0.000 1.230 153 W CA -0.505 56.930 57.345 0.151 0.000 1.162 153 W CB 1.459 31.034 29.460 0.191 0.000 1.483 153 W HN 0.181 nan 8.180 nan 0.000 0.584 154 N N 1.475 119.608 118.700 -0.945 0.000 2.454 154 N HA 0.318 5.058 4.740 -0.000 0.000 0.291 154 N C -1.943 172.781 175.510 -1.310 0.000 1.079 154 N CA -0.335 52.236 53.050 -0.799 0.000 0.893 154 N CB 2.210 40.463 38.487 -0.389 0.000 1.512 154 N HN 0.311 nan 8.380 nan 0.000 0.497 155 S N 2.938 118.102 115.700 -0.893 0.000 2.400 155 S HA 0.308 4.778 4.470 -0.000 0.000 0.295 155 S C -0.557 173.896 174.600 -0.246 0.000 1.113 155 S CA -0.523 57.328 58.200 -0.582 0.000 1.064 155 S CB -0.267 62.865 63.200 -0.113 0.000 0.990 155 S HN 0.364 nan 8.310 nan 0.000 0.502 156 V N 5.654 125.452 119.914 -0.194 0.000 2.408 156 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 156 V C 0.833 176.912 176.094 -0.025 0.000 1.047 156 V CA -0.546 61.698 62.300 -0.094 0.000 0.937 156 V CB 1.050 32.823 31.823 -0.084 0.000 0.999 156 V HN 0.894 nan 8.190 nan 0.000 0.472 157 S N 4.513 120.204 115.700 -0.015 0.000 2.575 157 S HA 0.325 4.795 4.470 -0.000 0.000 0.295 157 S C 1.438 176.042 174.600 0.008 0.000 1.267 157 S CA 0.878 59.081 58.200 0.005 0.000 1.074 157 S CB -0.160 63.041 63.200 0.002 0.000 0.829 157 S HN 1.799 nan 8.310 nan 0.000 0.497 158 G N 2.913 111.724 108.800 0.018 0.000 2.179 158 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 158 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 158 G C 0.244 175.152 174.900 0.013 0.000 0.977 158 G CA 0.169 45.278 45.100 0.015 0.000 0.641 158 G HN 1.446 nan 8.290 nan 0.000 0.533 159 A N -0.063 122.764 122.820 0.013 0.000 2.354 159 A HA 0.720 5.040 4.320 -0.000 0.000 0.269 159 A C 0.479 178.053 177.584 -0.017 0.000 1.109 159 A CA 0.132 52.169 52.037 -0.001 0.000 0.800 159 A CB 1.182 20.178 19.000 -0.006 0.000 1.045 159 A HN 1.105 nan 8.150 nan 0.000 0.489 160 V N 3.026 122.914 119.914 -0.043 0.000 2.465 160 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 160 V C 0.009 175.998 176.094 -0.175 0.000 1.045 160 V CA -0.274 61.969 62.300 -0.095 0.000 0.938 160 V CB 1.212 33.000 31.823 -0.059 0.000 0.986 160 V HN 0.596 nan 8.190 nan 0.000 0.467 161 V N 5.363 125.037 119.914 -0.401 0.000 2.495 161 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 161 V C -0.081 175.716 176.094 -0.495 0.000 1.031 161 V CA -0.997 60.994 62.300 -0.516 0.000 0.871 161 V CB 1.781 33.010 31.823 -0.991 0.000 0.988 161 V HN 0.821 nan 8.190 nan 0.000 0.432 162 K N 3.349 123.581 120.400 -0.280 0.000 2.235 162 K HA 0.766 5.086 4.320 -0.000 0.000 0.266 162 K C -1.213 175.236 176.600 -0.252 0.000 0.980 162 K CA -0.536 55.615 56.287 -0.225 0.000 0.849 162 K CB 2.160 34.586 32.500 -0.124 0.000 1.098 162 K HN 0.455 nan 8.250 nan 0.000 0.445 163 V N 1.933 121.610 119.914 -0.395 0.000 2.680 163 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 163 V C -0.454 175.355 176.094 -0.475 0.000 1.052 163 V CA -0.743 61.278 62.300 -0.466 0.000 0.908 163 V CB 2.207 33.570 31.823 -0.767 0.000 1.001 163 V HN 0.766 nan 8.190 nan 0.000 0.431 164 T N 3.225 117.636 114.554 -0.239 0.000 2.881 164 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 164 T C -0.800 173.886 174.700 -0.024 0.000 0.990 164 T CA -0.353 61.667 62.100 -0.133 0.000 0.976 164 T CB 1.610 70.439 68.868 -0.065 0.000 0.970 164 T HN 0.383 nan 8.240 nan 0.000 0.438 165 V N 4.964 124.908 119.914 0.050 0.000 2.540 165 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 165 V C -0.476 175.742 176.094 0.207 0.000 1.035 165 V CA -0.826 61.592 62.300 0.196 0.000 0.873 165 V CB 1.804 33.857 31.823 0.382 0.000 0.992 165 V HN 0.795 nan 8.190 nan 0.000 0.428 166 I N 4.392 125.034 120.570 0.120 0.000 2.466 166 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 166 I C -1.575 174.475 176.117 -0.111 0.000 1.026 166 I CA -0.732 60.565 61.300 -0.005 0.000 1.078 166 I CB 2.067 40.047 38.000 -0.034 0.000 1.249 166 I HN 0.622 nan 8.210 nan 0.000 0.429 167 Y N 5.312 125.275 120.300 -0.561 0.000 2.345 167 Y HA 0.360 4.910 4.550 -0.000 0.000 0.331 167 Y C -0.649 175.025 175.900 -0.377 0.000 0.959 167 Y CA -0.975 56.757 58.100 -0.613 0.000 1.204 167 Y CB 1.256 38.961 38.460 -1.258 0.000 1.135 167 Y HN 0.525 nan 8.280 nan 0.000 0.477 168 D N 3.175 123.102 120.400 -0.788 0.000 2.396 168 D HA 0.147 4.787 4.640 -0.000 0.000 0.225 168 D C 0.939 176.771 176.300 -0.781 0.000 1.121 168 D CA 0.200 53.857 54.000 -0.572 0.000 0.853 168 D CB 1.184 41.779 40.800 -0.342 0.000 1.043 168 D HN 0.564 nan 8.370 nan 0.000 0.500 169 S N 2.163 117.546 115.700 -0.528 0.000 2.383 169 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 169 S C 1.998 176.484 174.600 -0.191 0.000 1.030 169 S CA 1.255 59.278 58.200 -0.296 0.000 1.002 169 S CB -0.341 62.855 63.200 -0.006 0.000 0.829 169 S HN 0.362 nan 8.310 nan 0.000 0.467 170 S N 1.813 117.413 115.700 -0.166 0.000 2.359 170 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 170 S C 1.998 176.529 174.600 -0.115 0.000 1.035 170 S CA 2.057 60.192 58.200 -0.108 0.000 1.018 170 S CB -0.968 62.177 63.200 -0.091 0.000 0.876 170 S HN 0.926 nan 8.310 nan 0.000 0.448 171 T N -1.808 112.649 114.554 -0.161 0.000 3.069 171 T HA 0.343 4.693 4.350 -0.000 0.000 0.252 171 T C 0.375 174.988 174.700 -0.143 0.000 1.053 171 T CA 0.003 62.026 62.100 -0.130 0.000 0.964 171 T CB -0.335 68.462 68.868 -0.118 0.000 1.005 171 T HN 0.495 nan 8.240 nan 0.000 0.532 172 K N 1.269 121.529 120.400 -0.235 0.000 3.071 172 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 172 K C -0.678 175.859 176.600 -0.105 0.000 1.060 172 K CA 0.699 56.887 56.287 -0.165 0.000 0.767 172 K CB -2.519 29.997 32.500 0.027 0.000 1.241 172 K HN 0.466 nan 8.250 nan 0.000 0.486 173 T N 1.162 115.552 114.554 -0.272 0.000 2.799 173 T HA 0.436 4.786 4.350 -0.000 0.000 0.286 173 T C -0.341 174.335 174.700 -0.039 0.000 0.973 173 T CA -0.726 61.311 62.100 -0.105 0.000 1.035 173 T CB 1.307 70.110 68.868 -0.109 0.000 0.932 173 T HN 0.180 nan 8.240 nan 0.000 0.469 174 L N 3.667 124.979 121.223 0.149 0.000 2.277 174 L HA 0.539 4.878 4.340 -0.000 0.000 0.284 174 L C -0.288 176.664 176.870 0.137 0.000 1.028 174 L CA 0.070 55.053 54.840 0.238 0.000 0.835 174 L CB 0.869 43.102 42.059 0.291 0.000 1.215 174 L HN 0.526 nan 8.230 nan 0.000 0.425 175 S N 3.410 119.170 115.700 0.100 0.000 2.475 175 S HA 0.787 5.257 4.470 -0.000 0.000 0.298 175 S C -0.773 173.891 174.600 0.107 0.000 1.119 175 S CA -0.538 57.709 58.200 0.078 0.000 1.085 175 S CB 1.709 64.928 63.200 0.031 0.000 1.028 175 S HN 0.374 nan 8.310 nan 0.000 0.489 176 V N 2.370 122.343 119.914 0.098 0.000 2.531 176 V HA 0.775 4.895 4.120 -0.000 0.000 0.301 176 V C -0.221 175.915 176.094 0.071 0.000 1.034 176 V CA -0.763 61.601 62.300 0.107 0.000 0.865 176 V CB 1.527 33.429 31.823 0.131 0.000 0.995 176 V HN 0.950 nan 8.190 nan 0.000 0.424 177 A N 4.589 127.439 122.820 0.051 0.000 2.303 177 A HA 0.893 5.213 4.320 -0.000 0.000 0.320 177 A C -0.892 176.710 177.584 0.029 0.000 1.192 177 A CA -0.547 51.511 52.037 0.036 0.000 0.821 177 A CB 1.506 20.515 19.000 0.015 0.000 1.188 177 A HN 0.718 nan 8.150 nan 0.000 0.492 178 V N 2.172 122.117 119.914 0.051 0.000 2.444 178 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 178 V C 0.078 176.228 176.094 0.093 0.000 1.022 178 V CA -0.409 61.922 62.300 0.053 0.000 0.850 178 V CB 1.857 33.696 31.823 0.027 0.000 0.992 178 V HN 0.866 nan 8.190 nan 0.000 0.426 179 T N 5.305 119.891 114.554 0.053 0.000 2.891 179 T HA 0.250 4.600 4.350 -0.000 0.000 0.315 179 T C 0.559 175.331 174.700 0.120 0.000 1.054 179 T CA -0.203 61.937 62.100 0.067 0.000 0.958 179 T CB -0.382 68.489 68.868 0.004 0.000 1.008 179 T HN 0.620 nan 8.240 nan 0.000 0.521 180 N N 2.267 121.085 118.700 0.197 0.000 2.204 180 N HA -0.050 4.690 4.740 -0.000 0.000 0.232 180 N C 1.200 176.761 175.510 0.084 0.000 1.340 180 N CA -0.009 53.162 53.050 0.202 0.000 0.883 180 N CB 0.523 39.113 38.487 0.170 0.000 1.109 180 N HN 0.567 nan 8.380 nan 0.000 0.470 181 D N -0.334 120.092 120.400 0.043 0.000 2.137 181 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 181 D C 1.244 177.551 176.300 0.011 0.000 0.970 181 D CA 0.957 54.964 54.000 0.012 0.000 0.837 181 D CB -0.118 40.675 40.800 -0.011 0.000 0.981 181 D HN 0.658 nan 8.370 nan 0.000 0.475 182 N N -1.307 117.400 118.700 0.012 0.000 2.575 182 N HA 0.009 4.748 4.740 -0.000 0.000 0.192 182 N C 1.272 176.794 175.510 0.021 0.000 1.200 182 N CA 0.608 53.665 53.050 0.012 0.000 0.897 182 N CB 0.294 38.786 38.487 0.009 0.000 0.990 182 N HN 0.259 nan 8.380 nan 0.000 0.449 183 G N 0.268 109.085 108.800 0.027 0.000 2.241 183 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 183 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 183 G C -0.370 174.554 174.900 0.040 0.000 0.998 183 G CA 0.236 45.352 45.100 0.028 0.000 0.621 183 G HN 0.470 nan 8.290 nan 0.000 0.519 184 D N 1.093 121.525 120.400 0.052 0.000 2.357 184 D HA 0.541 5.181 4.640 -0.000 0.000 0.242 184 D C 1.225 177.579 176.300 0.091 0.000 1.153 184 D CA 0.541 54.581 54.000 0.066 0.000 0.918 184 D CB 0.917 41.761 40.800 0.073 0.000 1.181 184 D HN 0.808 nan 8.370 nan 0.000 0.435 185 I N -2.732 117.891 120.570 0.088 0.000 2.693 185 I HA 0.621 4.790 4.170 -0.000 0.000 0.303 185 I C -0.483 175.708 176.117 0.123 0.000 1.025 185 I CA -0.701 60.660 61.300 0.100 0.000 1.086 185 I CB 2.251 40.290 38.000 0.065 0.000 1.268 185 I HN 0.001 nan 8.210 nan 0.000 0.440 186 T N 2.079 116.719 114.554 0.142 0.000 2.893 186 T HA 0.664 5.014 4.350 -0.000 0.000 0.293 186 T C -0.267 174.494 174.700 0.101 0.000 1.027 186 T CA -0.622 61.568 62.100 0.151 0.000 0.988 186 T CB 1.907 70.924 68.868 0.248 0.000 1.043 186 T HN 0.938 nan 8.240 nan 0.000 0.461 187 T N -0.264 114.341 114.554 0.086 0.000 2.901 187 T HA 0.857 5.207 4.350 -0.000 0.000 0.293 187 T C -0.976 173.761 174.700 0.062 0.000 1.084 187 T CA -0.911 61.228 62.100 0.065 0.000 1.008 187 T CB 1.763 70.663 68.868 0.053 0.000 1.170 187 T HN 0.736 nan 8.240 nan 0.000 0.509 188 I N 0.497 121.101 120.570 0.055 0.000 2.710 188 I HA 0.655 4.825 4.170 -0.000 0.000 0.290 188 I C -1.686 174.465 176.117 0.056 0.000 1.318 188 I CA -0.731 60.601 61.300 0.053 0.000 1.045 188 I CB 1.505 39.533 38.000 0.047 0.000 1.307 188 I HN 1.216 nan 8.210 nan 0.000 0.424 189 A N 5.483 128.333 122.820 0.049 0.000 2.435 189 A HA 0.908 5.228 4.320 -0.000 0.000 0.304 189 A C -1.346 176.266 177.584 0.048 0.000 1.064 189 A CA -0.441 51.626 52.037 0.051 0.000 0.727 189 A CB 2.047 21.067 19.000 0.033 0.000 1.284 189 A HN 0.621 nan 8.150 nan 0.000 0.415 190 Q N 0.534 120.369 119.800 0.058 0.000 2.386 190 Q HA 0.514 4.854 4.340 -0.000 0.000 0.274 190 Q C -2.047 173.991 176.000 0.063 0.000 1.011 190 Q CA -0.418 55.416 55.803 0.052 0.000 0.867 190 Q CB 2.019 30.789 28.738 0.054 0.000 1.409 190 Q HN 0.722 nan 8.270 nan 0.000 0.395 191 V N 3.380 123.320 119.914 0.044 0.000 2.488 191 V HA 0.562 4.682 4.120 -0.000 0.000 0.277 191 V C -0.523 175.612 176.094 0.068 0.000 1.046 191 V CA -0.289 62.041 62.300 0.050 0.000 0.986 191 V CB 1.173 33.007 31.823 0.019 0.000 0.989 191 V HN 0.608 nan 8.190 nan 0.000 0.475 192 V N 4.019 124.008 119.914 0.125 0.000 2.525 192 V HA 0.321 4.441 4.120 -0.000 0.000 0.299 192 V C -0.464 175.710 176.094 0.132 0.000 1.034 192 V CA -0.711 61.650 62.300 0.101 0.000 0.863 192 V CB 2.031 33.910 31.823 0.093 0.000 0.999 192 V HN 0.857 nan 8.190 nan 0.000 0.423 193 D N 4.386 124.817 120.400 0.053 0.000 2.483 193 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 193 D C 1.154 177.442 176.300 -0.020 0.000 1.173 193 D CA -0.030 53.988 54.000 0.030 0.000 0.964 193 D CB 0.819 41.602 40.800 -0.029 0.000 1.046 193 D HN 0.469 nan 8.370 nan 0.000 0.517 194 L N 2.793 124.021 121.223 0.007 0.000 2.042 194 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 194 L C 2.359 179.154 176.870 -0.125 0.000 1.076 194 L CA 1.056 55.870 54.840 -0.042 0.000 0.749 194 L CB -0.313 41.714 42.059 -0.055 0.000 0.893 194 L HN 0.358 nan 8.230 nan 0.000 0.432 195 K N 0.390 120.599 120.400 -0.318 0.000 2.360 195 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 195 K C 1.767 177.929 176.600 -0.731 0.000 1.046 195 K CA 1.106 56.804 56.287 -0.981 0.000 0.945 195 K CB 0.085 32.048 32.500 -0.896 0.000 0.750 195 K HN 0.313 nan 8.250 nan 0.000 0.464 196 A N 0.024 122.648 122.820 -0.327 0.000 2.140 196 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 196 A C 1.446 178.981 177.584 -0.081 0.000 1.181 196 A CA 0.137 52.056 52.037 -0.197 0.000 0.824 196 A CB 0.250 19.166 19.000 -0.141 0.000 0.879 196 A HN 0.060 nan 8.150 nan 0.000 0.480 197 K N -0.775 119.602 120.400 -0.038 0.000 2.370 197 K HA 0.423 4.743 4.320 -0.000 0.000 0.194 197 K C 0.047 176.754 176.600 0.178 0.000 1.070 197 K CA 0.352 56.660 56.287 0.035 0.000 0.998 197 K CB 0.328 32.825 32.500 -0.004 0.000 0.911 197 K HN 0.398 nan 8.250 nan 0.000 0.533 198 L N 1.891 123.221 121.223 0.178 0.000 2.309 198 L HA 0.427 4.766 4.340 -0.000 0.000 0.261 198 L C -2.339 174.794 176.870 0.439 0.000 1.021 198 L CA -2.250 52.733 54.840 0.239 0.000 0.823 198 L CB 2.259 44.382 42.059 0.106 0.000 1.366 198 L HN -0.154 nan 8.230 nan 0.000 0.423 199 P HA 0.136 nan 4.420 nan 0.000 0.277 199 P C -0.223 177.108 177.300 0.052 0.000 1.276 199 P CA -0.286 62.962 63.100 0.246 0.000 0.788 199 P CB 0.855 32.596 31.700 0.067 0.000 1.114 200 E N -0.370 119.540 120.200 -0.484 0.000 2.106 200 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 200 E C 0.480 176.887 176.600 -0.322 0.000 0.984 200 E CA 1.115 56.988 56.400 -0.878 0.000 0.806 200 E CB -0.072 29.097 29.700 -0.885 0.000 0.750 200 E HN 0.329 nan 8.360 nan 0.000 0.458 201 R N 0.608 120.998 120.500 -0.183 0.000 2.393 201 R HA 0.337 4.677 4.340 -0.000 0.000 0.310 201 R C -0.518 175.745 176.300 -0.061 0.000 0.968 201 R CA -0.436 55.615 56.100 -0.082 0.000 0.867 201 R CB 1.781 32.037 30.300 -0.073 0.000 1.124 201 R HN -0.048 nan 8.270 nan 0.000 0.450 202 V N -1.427 118.465 119.914 -0.037 0.000 3.103 202 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 202 V C -1.006 175.035 176.094 -0.090 0.000 1.322 202 V CA -1.093 61.140 62.300 -0.112 0.000 1.063 202 V CB 2.454 34.153 31.823 -0.208 0.000 1.090 202 V HN 0.593 nan 8.190 nan 0.000 0.462 203 K N 0.225 120.496 120.400 -0.214 0.000 2.426 203 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 203 K C -2.009 174.362 176.600 -0.381 0.000 0.941 203 K CA -0.351 55.851 56.287 -0.142 0.000 0.808 203 K CB 2.489 34.903 32.500 -0.143 0.000 1.265 203 K HN 0.571 nan 8.250 nan 0.000 0.432 204 F N 0.063 119.849 119.950 -0.273 0.000 2.492 204 F HA 0.705 5.232 4.527 -0.000 0.000 0.327 204 F C 0.845 176.362 175.800 -0.472 0.000 1.079 204 F CA -0.077 57.674 58.000 -0.416 0.000 0.967 204 F CB 2.269 41.167 39.000 -0.171 0.000 1.169 204 F HN 0.689 nan 8.300 nan 0.000 0.472 205 G N 0.784 109.084 108.800 -0.833 0.000 2.428 205 G HA2 0.548 4.507 3.960 -0.000 0.000 0.304 205 G HA3 0.548 4.507 3.960 -0.000 0.000 0.304 205 G C -2.242 172.033 174.900 -1.042 0.000 1.303 205 G CA -0.763 43.811 45.100 -0.877 0.000 0.825 205 G HN 0.295 nan 8.290 nan 0.000 0.484 206 F N -0.167 119.646 119.950 -0.229 0.000 2.593 206 F HA 0.859 5.386 4.527 -0.000 0.000 0.320 206 F C 0.475 176.297 175.800 0.037 0.000 1.060 206 F CA -0.766 57.180 58.000 -0.091 0.000 0.940 206 F CB 2.730 41.524 39.000 -0.343 0.000 1.268 206 F HN 0.568 nan 8.300 nan 0.000 0.475 207 S N 0.849 116.601 115.700 0.086 0.000 2.537 207 S HA 0.904 5.374 4.470 -0.000 0.000 0.270 207 S C -1.522 172.941 174.600 -0.229 0.000 1.142 207 S CA -0.282 57.831 58.200 -0.147 0.000 0.870 207 S CB 1.392 64.327 63.200 -0.440 0.000 1.112 207 S HN 1.090 nan 8.310 nan 0.000 0.466 208 A N 1.969 124.615 122.820 -0.289 0.000 2.569 208 A HA 1.001 5.321 4.320 -0.000 0.000 0.290 208 A C -0.487 176.859 177.584 -0.397 0.000 1.136 208 A CA -0.259 51.500 52.037 -0.463 0.000 0.710 208 A CB 1.522 20.079 19.000 -0.739 0.000 1.303 208 A HN 1.860 nan 8.150 nan 0.000 0.413 209 S N -1.174 114.272 115.700 -0.422 0.000 2.643 209 S HA 0.909 5.379 4.470 -0.000 0.000 0.270 209 S C -0.281 174.244 174.600 -0.125 0.000 1.166 209 S CA -0.130 57.933 58.200 -0.228 0.000 0.815 209 S CB 1.080 64.171 63.200 -0.182 0.000 1.139 209 S HN 2.351 nan 8.310 nan 0.000 0.472 210 G N -0.027 108.727 108.800 -0.076 0.000 2.727 210 G HA2 0.753 4.713 3.960 -0.000 0.000 0.289 210 G HA3 0.753 4.713 3.960 -0.000 0.000 0.289 210 G C -0.569 174.294 174.900 -0.061 0.000 1.418 210 G CA -0.131 44.944 45.100 -0.042 0.000 0.818 210 G HN 1.503 nan 8.290 nan 0.000 0.486 211 S N -1.206 114.458 115.700 -0.061 0.000 2.993 211 S HA 0.515 4.985 4.470 -0.000 0.000 0.281 211 S C 1.398 175.984 174.600 -0.025 0.000 1.033 211 S CA -0.240 57.928 58.200 -0.052 0.000 0.950 211 S CB 0.672 63.825 63.200 -0.077 0.000 1.349 211 S HN 0.741 nan 8.310 nan 0.000 0.652 212 L N 0.321 121.545 121.223 0.002 0.000 2.068 212 L HA 0.261 4.601 4.340 -0.000 0.000 0.204 212 L C 2.048 179.004 176.870 0.143 0.000 1.076 212 L CA 1.749 56.619 54.840 0.049 0.000 0.753 212 L CB -0.893 41.191 42.059 0.041 0.000 0.910 212 L HN 0.871 nan 8.230 nan 0.000 0.439 213 G N -1.252 107.620 108.800 0.120 0.000 2.887 213 G HA2 0.136 4.096 3.960 -0.000 0.000 0.211 213 G HA3 0.136 4.096 3.960 -0.000 0.000 0.211 213 G C 0.648 175.683 174.900 0.225 0.000 1.152 213 G CA 0.384 45.605 45.100 0.201 0.000 0.769 213 G HN 0.453 nan 8.290 nan 0.000 0.541 214 G N 0.514 109.364 108.800 0.082 0.000 2.377 214 G HA2 0.627 4.587 3.960 -0.000 0.000 0.316 214 G HA3 0.627 4.587 3.960 -0.000 0.000 0.316 214 G C -0.498 174.411 174.900 0.015 0.000 1.115 214 G CA -0.626 44.494 45.100 0.035 0.000 0.952 214 G HN 0.255 nan 8.290 nan 0.000 0.441 215 R N 1.427 121.947 120.500 0.033 0.000 2.643 215 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 215 R C -0.918 175.363 176.300 -0.033 0.000 1.037 215 R CA -0.904 55.153 56.100 -0.071 0.000 0.894 215 R CB 2.425 32.496 30.300 -0.382 0.000 1.238 215 R HN 0.787 nan 8.270 nan 0.000 0.459 216 Q N 1.211 120.963 119.800 -0.079 0.000 2.702 216 Q HA 0.395 4.735 4.340 -0.000 0.000 0.289 216 Q C -1.330 174.501 176.000 -0.280 0.000 0.923 216 Q CA -0.954 54.750 55.803 -0.165 0.000 0.787 216 Q CB 1.108 29.723 28.738 -0.204 0.000 1.476 216 Q HN 0.488 nan 8.270 nan 0.000 0.402 217 I N 1.769 122.199 120.570 -0.232 0.000 2.496 217 I HA 0.217 4.387 4.170 -0.000 0.000 0.285 217 I C -0.672 175.266 176.117 -0.298 0.000 1.080 217 I CA -0.222 60.977 61.300 -0.168 0.000 1.404 217 I CB 0.318 38.274 38.000 -0.072 0.000 1.403 217 I HN 0.521 nan 8.210 nan 0.000 0.539 218 H N 6.467 125.532 119.070 -0.009 0.000 2.708 218 H HA 0.580 5.136 4.556 -0.000 0.000 0.320 218 H C -0.975 174.336 175.328 -0.029 0.000 0.991 218 H CA -0.439 55.599 56.048 -0.017 0.000 1.243 218 H CB 1.101 30.831 29.762 -0.053 0.000 1.446 218 H HN 0.374 nan 8.280 nan 0.000 0.502 219 L N 3.952 125.230 121.223 0.093 0.000 2.365 219 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 219 L C -0.675 176.202 176.870 0.012 0.000 1.000 219 L CA -0.897 53.968 54.840 0.041 0.000 0.819 219 L CB 1.951 44.042 42.059 0.054 0.000 1.284 219 L HN 0.502 nan 8.230 nan 0.000 0.418 220 I N 2.806 123.313 120.570 -0.105 0.000 2.330 220 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 220 I C 0.835 176.960 176.117 0.014 0.000 1.001 220 I CA -0.090 61.082 61.300 -0.215 0.000 1.193 220 I CB 1.540 39.167 38.000 -0.621 0.000 1.345 220 I HN 0.717 nan 8.210 nan 0.000 0.461 221 R N 3.095 123.676 120.500 0.136 0.000 2.128 221 R HA 0.126 4.466 4.340 -0.000 0.000 0.211 221 R C 0.374 176.899 176.300 0.374 0.000 1.067 221 R CA 0.438 56.683 56.100 0.241 0.000 1.010 221 R CB 0.301 30.684 30.300 0.138 0.000 0.922 221 R HN 0.763 nan 8.270 nan 0.000 0.457 222 S N -1.662 114.274 115.700 0.392 0.000 2.625 222 S HA 0.538 5.008 4.470 -0.000 0.000 0.271 222 S C -2.103 172.887 174.600 0.650 0.000 1.161 222 S CA -0.969 57.478 58.200 0.413 0.000 0.820 222 S CB 2.115 65.464 63.200 0.247 0.000 1.137 222 S HN 0.265 nan 8.310 nan 0.000 0.470 223 W N 1.752 123.315 121.300 0.438 0.000 4.199 223 W HA 0.567 5.227 4.660 -0.000 0.000 0.288 223 W C -1.345 175.499 176.519 0.543 0.000 1.244 223 W CA -0.200 57.490 57.345 0.576 0.000 1.309 223 W CB 1.054 30.982 29.460 0.781 0.000 1.199 223 W HN 1.215 nan 8.180 nan 0.000 0.485 224 S N 4.136 120.046 115.700 0.350 0.000 2.607 224 S HA 0.937 5.407 4.470 -0.000 0.000 0.303 224 S C -1.313 173.109 174.600 -0.298 0.000 1.086 224 S CA -0.627 57.545 58.200 -0.047 0.000 0.995 224 S CB 2.938 66.137 63.200 -0.001 0.000 1.084 224 S HN 0.888 nan 8.310 nan 0.000 0.507 225 F N -0.215 119.199 119.950 -0.893 0.000 2.704 225 F HA 0.559 5.086 4.527 -0.000 0.000 0.312 225 F C -1.837 173.461 175.800 -0.838 0.000 1.108 225 F CA -0.029 57.408 58.000 -0.938 0.000 1.005 225 F CB 1.273 39.374 39.000 -1.499 0.000 1.277 225 F HN 0.798 nan 8.300 nan 0.000 0.445 226 T N 3.470 117.433 114.554 -0.986 0.000 3.172 226 T HA 0.628 4.977 4.350 -0.000 0.000 0.320 226 T C -1.437 172.841 174.700 -0.703 0.000 1.085 226 T CA -0.692 61.025 62.100 -0.639 0.000 1.052 226 T CB 1.539 70.206 68.868 -0.334 0.000 1.107 226 T HN 0.795 nan 8.240 nan 0.000 0.458 227 S N 1.578 117.022 115.700 -0.427 0.000 2.536 227 S HA 0.863 5.333 4.470 -0.000 0.000 0.287 227 S C -0.910 173.682 174.600 -0.013 0.000 1.101 227 S CA -0.759 57.342 58.200 -0.165 0.000 0.950 227 S CB 2.072 65.238 63.200 -0.057 0.000 1.056 227 S HN 0.529 nan 8.310 nan 0.000 0.481 228 T N 2.988 117.565 114.554 0.037 0.000 2.879 228 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 228 T C -1.301 173.450 174.700 0.084 0.000 0.993 228 T CA -0.472 61.656 62.100 0.046 0.000 0.975 228 T CB 1.228 70.103 68.868 0.013 0.000 0.981 228 T HN 0.701 nan 8.240 nan 0.000 0.439 229 L N 4.536 125.813 121.223 0.089 0.000 2.305 229 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 229 L C -0.609 176.305 176.870 0.073 0.000 1.013 229 L CA -0.625 54.277 54.840 0.103 0.000 0.819 229 L CB 0.549 42.678 42.059 0.118 0.000 1.227 229 L HN 0.657 nan 8.230 nan 0.000 0.417 230 I N 4.515 125.126 120.570 0.068 0.000 2.533 230 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 230 I C 1.007 177.156 176.117 0.053 0.000 1.109 230 I CA 0.274 61.604 61.300 0.051 0.000 1.412 230 I CB 1.075 39.101 38.000 0.043 0.000 1.396 230 I HN 0.807 nan 8.210 nan 0.000 0.543 231 T N 0.115 114.694 114.554 0.042 0.000 3.122 231 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 231 T C 0.508 175.228 174.700 0.034 0.000 1.067 231 T CA -0.242 61.882 62.100 0.039 0.000 0.966 231 T CB 0.054 68.941 68.868 0.032 0.000 1.002 231 T HN 0.618 nan 8.240 nan 0.000 0.542 232 T N 0.000 114.573 114.554 0.032 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