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 2dvf_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 1.048 121.272 120.200 0.041 0.000 2.114 2 E HA 0.610 4.960 4.350 -0.000 0.000 0.266 2 E C -0.917 175.714 176.600 0.051 0.000 0.896 2 E CA -0.196 56.231 56.400 0.045 0.000 0.750 2 E CB 1.175 30.907 29.700 0.053 0.000 1.121 2 E HN 0.600 nan 8.360 nan 0.000 0.413 3 T N 2.562 117.140 114.554 0.040 0.000 2.856 3 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 3 T C -0.878 173.851 174.700 0.047 0.000 1.008 3 T CA -0.558 61.561 62.100 0.031 0.000 0.997 3 T CB 1.645 70.514 68.868 0.001 0.000 0.992 3 T HN 0.203 nan 8.240 nan 0.000 0.454 4 V N 3.168 123.117 119.914 0.057 0.000 2.525 4 V HA 0.742 4.862 4.120 -0.000 0.000 0.299 4 V C -0.578 175.542 176.094 0.043 0.000 1.034 4 V CA -0.716 61.651 62.300 0.112 0.000 0.863 4 V CB 1.675 33.631 31.823 0.223 0.000 0.999 4 V HN 1.090 nan 8.190 nan 0.000 0.423 5 S N 5.037 120.740 115.700 0.004 0.000 2.572 5 S HA 0.915 5.385 4.470 -0.000 0.000 0.274 5 S C -1.052 173.466 174.600 -0.138 0.000 1.150 5 S CA -0.708 57.391 58.200 -0.169 0.000 0.944 5 S CB 1.990 65.080 63.200 -0.184 0.000 1.071 5 S HN 0.948 nan 8.310 nan 0.000 0.479 6 F N -0.148 119.636 119.950 -0.277 0.000 2.715 6 F HA 0.919 5.446 4.527 -0.000 0.000 0.318 6 F C -1.072 174.419 175.800 -0.515 0.000 1.141 6 F CA -1.007 56.730 58.000 -0.437 0.000 0.950 6 F CB 1.150 39.780 39.000 -0.615 0.000 1.374 6 F HN 0.734 nan 8.300 nan 0.000 0.477 7 N N -0.234 118.246 118.700 -0.365 0.000 2.367 7 N HA 0.599 5.339 4.740 -0.000 0.000 0.278 7 N C -2.449 172.709 175.510 -0.587 0.000 1.117 7 N CA -0.523 52.308 53.050 -0.365 0.000 0.867 7 N CB 1.681 40.034 38.487 -0.223 0.000 1.649 7 N HN 0.606 nan 8.380 nan 0.000 0.479 8 F N 2.012 121.950 119.950 -0.020 0.000 2.499 8 F HA 0.472 4.999 4.527 -0.000 0.000 0.333 8 F C 1.106 176.771 175.800 -0.224 0.000 1.138 8 F CA -0.820 57.042 58.000 -0.229 0.000 0.945 8 F CB 1.818 40.487 39.000 -0.552 0.000 1.181 8 F HN 0.450 nan 8.300 nan 0.000 0.435 9 N N 0.742 119.420 118.700 -0.037 0.000 2.368 9 N HA 0.017 4.757 4.740 -0.000 0.000 0.176 9 N C 0.151 175.638 175.510 -0.039 0.000 1.021 9 N CA 0.555 53.597 53.050 -0.013 0.000 0.888 9 N CB 0.438 38.923 38.487 -0.004 0.000 0.995 9 N HN 0.579 nan 8.380 nan 0.000 0.437 10 S N -0.871 114.752 115.700 -0.128 0.000 2.615 10 S HA 0.687 5.157 4.470 -0.000 0.000 0.269 10 S C -1.280 173.168 174.600 -0.253 0.000 1.161 10 S CA -0.914 57.233 58.200 -0.088 0.000 0.817 10 S CB 1.310 64.540 63.200 0.050 0.000 1.131 10 S HN -0.051 nan 8.310 nan 0.000 0.467 11 F N 0.934 120.974 119.950 0.150 0.000 2.598 11 F HA 0.812 5.339 4.527 -0.000 0.000 0.327 11 F C 0.302 176.175 175.800 0.122 0.000 1.057 11 F CA -0.516 57.560 58.000 0.127 0.000 0.957 11 F CB 2.421 41.468 39.000 0.079 0.000 1.278 11 F HN 0.832 nan 8.300 nan 0.000 0.484 12 S N 0.119 116.023 115.700 0.340 0.000 2.736 12 S HA 0.312 4.782 4.470 -0.000 0.000 0.285 12 S C -1.128 173.579 174.600 0.178 0.000 1.163 12 S CA -0.992 57.331 58.200 0.204 0.000 1.025 12 S CB 1.422 64.711 63.200 0.149 0.000 1.030 12 S HN 0.512 nan 8.310 nan 0.000 0.486 13 E N 1.855 122.061 120.200 0.010 0.000 2.614 13 E HA 0.265 4.615 4.350 -0.000 0.000 0.245 13 E C 1.087 177.668 176.600 -0.031 0.000 1.039 13 E CA 1.568 57.841 56.400 -0.212 0.000 0.948 13 E CB 0.242 29.751 29.700 -0.318 0.000 0.937 13 E HN 1.364 nan 8.360 nan 0.000 0.498 14 G N 3.868 112.730 108.800 0.104 0.000 2.245 14 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.130 14 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.130 14 G C -0.073 174.918 174.900 0.153 0.000 1.040 14 G CA -0.109 45.060 45.100 0.116 0.000 0.713 14 G HN 0.556 nan 8.290 nan 0.000 0.488 15 N N 0.734 119.576 118.700 0.236 0.000 2.417 15 N HA 0.549 5.289 4.740 -0.000 0.000 0.274 15 N C -0.400 175.180 175.510 0.116 0.000 0.987 15 N CA -1.858 51.298 53.050 0.177 0.000 0.912 15 N CB 1.987 40.608 38.487 0.223 0.000 1.177 15 N HN -0.052 nan 8.380 nan 0.000 0.490 16 P HA -0.156 nan 4.420 nan 0.000 0.220 16 P C 0.622 177.881 177.300 -0.068 0.000 1.144 16 P CA 0.883 63.983 63.100 0.000 0.000 0.800 16 P CB 0.203 31.902 31.700 -0.000 0.000 0.772 17 A N -0.869 121.930 122.820 -0.036 0.000 2.208 17 A HA 0.185 4.505 4.320 -0.000 0.000 0.209 17 A C 1.256 178.706 177.584 -0.224 0.000 1.161 17 A CA 0.308 52.269 52.037 -0.127 0.000 0.782 17 A CB -0.441 18.636 19.000 0.127 0.000 0.816 17 A HN 0.189 nan 8.150 nan 0.000 0.477 18 I N -0.242 120.203 120.570 -0.208 0.000 2.619 18 I HA 0.210 4.380 4.170 -0.000 0.000 0.292 18 I C -1.107 174.679 176.117 -0.551 0.000 1.100 18 I CA -0.672 60.396 61.300 -0.385 0.000 1.043 18 I CB 2.280 39.995 38.000 -0.474 0.000 1.239 18 I HN 0.137 nan 8.210 nan 0.000 0.420 19 N N 4.602 122.985 118.700 -0.528 0.000 2.473 19 N HA 0.568 5.308 4.740 -0.000 0.000 0.291 19 N C -1.568 173.588 175.510 -0.590 0.000 1.083 19 N CA -0.484 52.319 53.050 -0.412 0.000 0.951 19 N CB 1.409 39.765 38.487 -0.218 0.000 1.164 19 N HN 0.261 nan 8.380 nan 0.000 0.480 20 F N 1.248 121.175 119.950 -0.038 0.000 2.460 20 F HA 0.319 4.846 4.527 -0.000 0.000 0.341 20 F C 0.029 175.809 175.800 -0.035 0.000 1.130 20 F CA -0.693 57.284 58.000 -0.039 0.000 0.962 20 F CB 1.372 40.348 39.000 -0.040 0.000 1.171 20 F HN 0.186 nan 8.300 nan 0.000 0.436 21 Q N 2.113 121.981 119.800 0.113 0.000 2.312 21 Q HA 0.686 5.026 4.340 -0.000 0.000 0.263 21 Q C 0.485 176.507 176.000 0.038 0.000 0.995 21 Q CA -0.628 55.207 55.803 0.053 0.000 0.853 21 Q CB 2.470 31.217 28.738 0.015 0.000 1.300 21 Q HN 0.919 nan 8.270 nan 0.000 0.448 22 G N 2.434 111.243 108.800 0.015 0.000 2.525 22 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 22 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 22 G C -0.310 174.586 174.900 -0.005 0.000 1.238 22 G CA -0.134 44.962 45.100 -0.007 0.000 0.926 22 G HN 0.739 nan 8.290 nan 0.000 0.574 23 D N 0.642 121.029 120.400 -0.021 0.000 2.332 23 D HA 0.202 4.842 4.640 -0.000 0.000 0.244 23 D C 1.362 177.648 176.300 -0.025 0.000 1.136 23 D CA 0.452 54.435 54.000 -0.027 0.000 0.884 23 D CB -0.044 40.735 40.800 -0.035 0.000 0.906 23 D HN 0.417 nan 8.370 nan 0.000 0.520 24 V N 0.646 120.560 119.914 -0.001 0.000 2.843 24 V HA 0.185 4.305 4.120 -0.000 0.000 0.305 24 V C 0.859 176.908 176.094 -0.075 0.000 1.065 24 V CA 0.323 62.629 62.300 0.009 0.000 1.116 24 V CB 1.350 33.252 31.823 0.132 0.000 0.968 24 V HN 0.135 nan 8.190 nan 0.000 0.487 25 T N 3.294 117.790 114.554 -0.098 0.000 2.894 25 T HA 0.586 4.935 4.350 -0.000 0.000 0.309 25 T C -1.368 173.248 174.700 -0.140 0.000 1.208 25 T CA -0.453 61.550 62.100 -0.162 0.000 1.016 25 T CB 1.761 70.569 68.868 -0.100 0.000 1.192 25 T HN 0.365 nan 8.240 nan 0.000 0.491 26 V N 5.191 125.002 119.914 -0.171 0.000 2.417 26 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 26 V C 0.121 176.195 176.094 -0.034 0.000 1.024 26 V CA -0.771 61.485 62.300 -0.073 0.000 0.861 26 V CB 1.253 33.039 31.823 -0.060 0.000 0.985 26 V HN 0.792 nan 8.190 nan 0.000 0.436 27 L N 3.361 124.589 121.223 0.008 0.000 2.421 27 L HA 0.338 4.678 4.340 -0.000 0.000 0.263 27 L C 1.783 178.671 176.870 0.030 0.000 1.122 27 L CA -0.283 54.566 54.840 0.014 0.000 0.804 27 L CB 1.176 43.249 42.059 0.023 0.000 1.150 27 L HN 0.801 nan 8.230 nan 0.000 0.457 28 S N 0.086 115.799 115.700 0.022 0.000 2.462 28 S HA -0.199 4.271 4.470 -0.000 0.000 0.243 28 S C 1.158 175.783 174.600 0.042 0.000 1.003 28 S CA 1.385 59.602 58.200 0.028 0.000 0.970 28 S CB -0.698 62.514 63.200 0.020 0.000 0.762 28 S HN 0.882 nan 8.310 nan 0.000 0.510 29 N N 1.074 119.803 118.700 0.050 0.000 2.314 29 N HA 0.222 4.962 4.740 -0.000 0.000 0.200 29 N C 1.193 176.756 175.510 0.088 0.000 1.135 29 N CA 0.588 53.675 53.050 0.060 0.000 0.835 29 N CB -0.383 38.137 38.487 0.055 0.000 0.989 29 N HN 0.568 nan 8.380 nan 0.000 0.478 30 G N 0.026 108.889 108.800 0.105 0.000 2.205 30 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 30 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 30 G C -0.287 174.766 174.900 0.255 0.000 0.980 30 G CA 0.075 45.274 45.100 0.165 0.000 0.632 30 G HN 0.572 nan 8.290 nan 0.000 0.533 31 N N 0.232 119.042 118.700 0.184 0.000 2.513 31 N HA 0.450 5.190 4.740 -0.000 0.000 0.268 31 N C 0.172 175.743 175.510 0.102 0.000 1.180 31 N CA -0.279 52.878 53.050 0.179 0.000 0.948 31 N CB 0.796 39.349 38.487 0.109 0.000 1.083 31 N HN 0.252 nan 8.380 nan 0.000 0.455 32 I N 1.980 122.555 120.570 0.007 0.000 2.337 32 I HA 0.028 4.198 4.170 -0.000 0.000 0.291 32 I C 0.283 176.362 176.117 -0.064 0.000 1.046 32 I CA -0.116 61.120 61.300 -0.107 0.000 1.324 32 I CB 0.916 38.689 38.000 -0.377 0.000 1.409 32 I HN 0.444 nan 8.210 nan 0.000 0.494 33 Q N 6.645 126.427 119.800 -0.031 0.000 2.368 33 Q HA 0.314 4.654 4.340 -0.000 0.000 0.256 33 Q C 0.264 176.260 176.000 -0.006 0.000 0.980 33 Q CA -0.506 55.292 55.803 -0.008 0.000 0.887 33 Q CB 1.278 30.013 28.738 -0.005 0.000 1.221 33 Q HN 0.752 nan 8.270 nan 0.000 0.458 34 L N 2.165 123.392 121.223 0.007 0.000 2.056 34 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 34 L C 1.294 178.163 176.870 -0.001 0.000 1.078 34 L CA 1.175 56.011 54.840 -0.007 0.000 0.749 34 L CB -0.428 41.602 42.059 -0.049 0.000 0.901 34 L HN 0.663 nan 8.230 nan 0.000 0.433 35 T N -3.366 111.219 114.554 0.051 0.000 2.950 35 T HA 0.254 4.604 4.350 -0.000 0.000 0.288 35 T C -0.182 174.522 174.700 0.007 0.000 1.035 35 T CA -0.790 61.331 62.100 0.035 0.000 1.028 35 T CB 2.121 71.053 68.868 0.106 0.000 1.109 35 T HN -0.055 nan 8.240 nan 0.000 0.514 36 N N 1.470 120.156 118.700 -0.024 0.000 2.457 36 N HA 0.170 4.910 4.740 -0.000 0.000 0.250 36 N C 0.597 176.066 175.510 -0.069 0.000 0.982 36 N CA -0.539 52.486 53.050 -0.041 0.000 0.941 36 N CB 0.897 39.357 38.487 -0.045 0.000 1.120 36 N HN 0.463 nan 8.380 nan 0.000 0.505 37 L N 3.205 124.384 121.223 -0.072 0.000 2.349 37 L HA -0.079 4.261 4.340 -0.000 0.000 0.220 37 L C 1.727 178.500 176.870 -0.162 0.000 1.130 37 L CA 1.066 55.832 54.840 -0.123 0.000 0.791 37 L CB -0.506 41.511 42.059 -0.070 0.000 0.918 37 L HN 0.567 nan 8.230 nan 0.000 0.444 38 N N -0.964 117.678 118.700 -0.096 0.000 2.356 38 N HA 0.020 4.760 4.740 -0.000 0.000 0.178 38 N C 0.697 176.160 175.510 -0.077 0.000 1.075 38 N CA 0.219 53.226 53.050 -0.071 0.000 0.889 38 N CB 0.543 39.013 38.487 -0.029 0.000 0.999 38 N HN 0.381 nan 8.380 nan 0.000 0.464 39 K N 0.985 121.334 120.400 -0.085 0.000 2.102 39 K HA 0.392 4.712 4.320 -0.000 0.000 0.244 39 K C -0.245 176.298 176.600 -0.095 0.000 1.021 39 K CA -0.388 55.855 56.287 -0.072 0.000 0.913 39 K CB 1.600 34.064 32.500 -0.060 0.000 1.062 39 K HN -0.258 nan 8.250 nan 0.000 0.485 40 V N 1.353 121.226 119.914 -0.068 0.000 2.547 40 V HA 0.127 4.246 4.120 -0.000 0.000 0.299 40 V C 0.278 176.335 176.094 -0.062 0.000 1.040 40 V CA -0.728 61.533 62.300 -0.066 0.000 0.913 40 V CB 1.173 32.974 31.823 -0.037 0.000 0.992 40 V HN 0.927 nan 8.190 nan 0.000 0.449 41 N N 1.021 119.681 118.700 -0.066 0.000 2.710 41 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 41 N C 0.417 175.886 175.510 -0.068 0.000 1.059 41 N CA 0.602 53.613 53.050 -0.064 0.000 0.720 41 N CB -0.274 38.182 38.487 -0.052 0.000 0.983 41 N HN 0.733 nan 8.380 nan 0.000 0.544 42 S N 0.162 115.819 115.700 -0.072 0.000 2.560 42 S HA 0.357 4.827 4.470 -0.000 0.000 0.284 42 S C 0.008 174.561 174.600 -0.078 0.000 1.327 42 S CA -0.199 57.960 58.200 -0.068 0.000 1.055 42 S CB 0.952 64.114 63.200 -0.064 0.000 0.868 42 S HN 0.168 nan 8.310 nan 0.000 0.506 43 V N 3.553 123.420 119.914 -0.079 0.000 2.733 43 V HA 0.758 4.878 4.120 -0.000 0.000 0.306 43 V C 0.384 176.429 176.094 -0.082 0.000 1.084 43 V CA -0.256 61.983 62.300 -0.102 0.000 0.905 43 V CB 1.968 33.721 31.823 -0.116 0.000 1.010 43 V HN 1.077 nan 8.190 nan 0.000 0.424 44 G N 4.289 113.034 108.800 -0.090 0.000 2.662 44 G HA2 0.801 4.761 3.960 -0.000 0.000 0.302 44 G HA3 0.801 4.761 3.960 -0.000 0.000 0.302 44 G C -1.272 173.599 174.900 -0.049 0.000 1.389 44 G CA -0.732 44.338 45.100 -0.050 0.000 0.998 44 G HN 0.570 nan 8.290 nan 0.000 0.502 45 R N 0.190 120.688 120.500 -0.003 0.000 2.808 45 R HA 0.776 5.115 4.340 -0.000 0.000 0.272 45 R C -1.762 174.570 176.300 0.053 0.000 0.995 45 R CA -0.955 55.167 56.100 0.037 0.000 0.917 45 R CB 2.810 33.134 30.300 0.039 0.000 1.217 45 R HN 0.442 nan 8.270 nan 0.000 0.471 46 V N 3.196 123.140 119.914 0.050 0.000 2.841 46 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 46 V C -1.471 174.561 176.094 -0.103 0.000 1.090 46 V CA -0.690 61.568 62.300 -0.070 0.000 0.930 46 V CB 2.110 33.879 31.823 -0.091 0.000 1.014 46 V HN 0.559 nan 8.190 nan 0.000 0.425 47 L N 4.995 126.120 121.223 -0.164 0.000 2.393 47 L HA 0.517 4.857 4.340 -0.000 0.000 0.260 47 L C -1.397 175.455 176.870 -0.031 0.000 1.002 47 L CA -0.930 53.833 54.840 -0.128 0.000 0.818 47 L CB 2.266 44.228 42.059 -0.162 0.000 1.369 47 L HN 0.714 nan 8.230 nan 0.000 0.412 48 Y N 1.385 121.668 120.300 -0.027 0.000 2.480 48 Y HA 0.245 4.795 4.550 -0.000 0.000 0.341 48 Y C 1.049 176.851 175.900 -0.163 0.000 1.031 48 Y CA -0.031 57.992 58.100 -0.128 0.000 1.295 48 Y CB 1.441 39.753 38.460 -0.246 0.000 1.162 48 Y HN 0.730 nan 8.280 nan 0.000 0.523 49 A N 6.729 129.209 122.820 -0.568 0.000 1.903 49 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 49 A C 1.454 178.772 177.584 -0.443 0.000 1.191 49 A CA 1.595 53.358 52.037 -0.457 0.000 0.638 49 A CB -0.637 18.118 19.000 -0.408 0.000 0.823 49 A HN 0.813 nan 8.150 nan 0.000 0.451 50 M N 1.932 121.100 119.600 -0.719 0.000 2.227 50 M HA 0.197 4.677 4.480 -0.000 0.000 0.349 50 M C -2.435 173.806 176.300 -0.099 0.000 1.443 50 M CA -2.053 53.033 55.300 -0.357 0.000 1.110 50 M CB 0.859 33.283 32.600 -0.293 0.000 1.773 50 M HN 0.061 nan 8.290 nan 0.000 0.463 51 P HA 0.135 nan 4.420 nan 0.000 0.276 51 P C -1.009 176.337 177.300 0.077 0.000 1.235 51 P CA -0.265 62.841 63.100 0.010 0.000 0.772 51 P CB 0.786 32.465 31.700 -0.035 0.000 0.871 52 V N 4.903 124.907 119.914 0.149 0.000 2.567 52 V HA 0.293 4.412 4.120 -0.000 0.000 0.289 52 V C 1.186 177.366 176.094 0.142 0.000 1.049 52 V CA -0.512 61.901 62.300 0.189 0.000 0.969 52 V CB 1.107 33.101 31.823 0.285 0.000 0.995 52 V HN 0.525 nan 8.190 nan 0.000 0.471 53 R N 4.111 124.682 120.500 0.119 0.000 2.369 53 R HA 0.322 4.662 4.340 -0.000 0.000 0.310 53 R C 1.096 177.471 176.300 0.127 0.000 1.141 53 R CA -0.296 55.837 56.100 0.055 0.000 1.116 53 R CB 0.245 30.553 30.300 0.013 0.000 1.135 53 R HN 0.869 nan 8.270 nan 0.000 0.529 54 I N 1.851 122.525 120.570 0.173 0.000 2.493 54 I HA 0.099 4.269 4.170 -0.000 0.000 0.254 54 I C 0.249 176.609 176.117 0.405 0.000 1.160 54 I CA 0.216 61.708 61.300 0.320 0.000 1.445 54 I CB -0.219 38.005 38.000 0.372 0.000 1.086 54 I HN 0.364 nan 8.210 nan 0.000 0.433 55 W N 0.546 121.916 121.300 0.116 0.000 3.074 55 W HA 0.649 5.308 4.660 -0.000 0.000 0.332 55 W C -1.466 175.099 176.519 0.076 0.000 1.253 55 W CA -1.269 56.137 57.345 0.101 0.000 1.180 55 W CB 0.737 30.256 29.460 0.098 0.000 1.445 55 W HN -0.208 nan 8.180 nan 0.000 0.573 56 S N 0.713 116.603 115.700 0.318 0.000 2.475 56 S HA 0.374 4.844 4.470 -0.000 0.000 0.298 56 S C 0.796 175.571 174.600 0.291 0.000 1.119 56 S CA 0.140 58.418 58.200 0.131 0.000 1.085 56 S CB 1.456 64.731 63.200 0.126 0.000 1.028 56 S HN 0.610 nan 8.310 nan 0.000 0.489 57 S N 3.589 119.338 115.700 0.081 0.000 2.593 57 S HA 0.254 4.724 4.470 -0.000 0.000 0.217 57 S C 1.307 175.999 174.600 0.154 0.000 0.966 57 S CA 0.216 58.545 58.200 0.216 0.000 0.914 57 S CB 0.023 63.260 63.200 0.062 0.000 0.776 57 S HN 0.803 nan 8.310 nan 0.000 0.523 58 A N 2.341 125.226 122.820 0.110 0.000 1.909 58 A HA 0.173 4.493 4.320 -0.000 0.000 0.209 58 A C 2.364 180.003 177.584 0.092 0.000 1.247 58 A CA 1.121 53.207 52.037 0.081 0.000 0.660 58 A CB -1.067 17.964 19.000 0.051 0.000 0.910 58 A HN 0.628 nan 8.150 nan 0.000 0.465 59 T N -4.487 110.130 114.554 0.104 0.000 3.035 59 T HA 0.371 4.721 4.350 -0.000 0.000 0.259 59 T C 1.580 176.352 174.700 0.119 0.000 1.078 59 T CA 1.340 63.499 62.100 0.098 0.000 1.132 59 T CB 0.083 69.006 68.868 0.091 0.000 0.900 59 T HN 1.737 nan 8.240 nan 0.000 0.480 60 G N 1.635 110.544 108.800 0.181 0.000 2.179 60 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.260 60 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.260 60 G C -0.059 174.948 174.900 0.178 0.000 0.977 60 G CA 0.024 45.235 45.100 0.185 0.000 0.641 60 G HN 0.709 nan 8.290 nan 0.000 0.533 61 N N -0.160 118.650 118.700 0.184 0.000 2.492 61 N HA 0.409 5.149 4.740 -0.000 0.000 0.260 61 N C -0.025 175.638 175.510 0.255 0.000 1.215 61 N CA 0.126 53.278 53.050 0.171 0.000 0.923 61 N CB 1.339 39.910 38.487 0.139 0.000 1.092 61 N HN 0.141 nan 8.380 nan 0.000 0.448 62 V N 1.075 121.123 119.914 0.224 0.000 2.667 62 V HA 0.617 4.736 4.120 -0.000 0.000 0.308 62 V C 0.300 176.567 176.094 0.289 0.000 1.048 62 V CA -0.895 61.586 62.300 0.301 0.000 0.928 62 V CB 1.546 33.516 31.823 0.246 0.000 1.004 62 V HN 0.767 nan 8.190 nan 0.000 0.444 63 A N 2.790 125.824 122.820 0.357 0.000 2.271 63 A HA 0.777 5.097 4.320 -0.000 0.000 0.288 63 A C 0.216 178.043 177.584 0.405 0.000 1.094 63 A CA -0.256 51.979 52.037 0.331 0.000 0.828 63 A CB 0.732 19.935 19.000 0.338 0.000 1.091 63 A HN 0.742 nan 8.150 nan 0.000 0.493 64 S N -0.707 115.169 115.700 0.294 0.000 2.568 64 S HA 0.826 5.296 4.470 -0.000 0.000 0.302 64 S C -1.011 173.752 174.600 0.272 0.000 1.082 64 S CA -0.277 58.058 58.200 0.225 0.000 1.009 64 S CB 0.978 64.206 63.200 0.046 0.000 1.069 64 S HN 0.924 nan 8.310 nan 0.000 0.500 65 F N 0.752 120.772 119.950 0.117 0.000 2.654 65 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 65 F C -1.885 173.861 175.800 -0.090 0.000 1.108 65 F CA -1.386 56.557 58.000 -0.095 0.000 0.957 65 F CB 0.902 39.782 39.000 -0.200 0.000 1.309 65 F HN 0.393 nan 8.300 nan 0.000 0.446 66 L N 2.414 123.635 121.223 -0.005 0.000 2.376 66 L HA 0.822 5.162 4.340 -0.000 0.000 0.275 66 L C -1.045 175.792 176.870 -0.056 0.000 0.987 66 L CA 0.068 54.898 54.840 -0.017 0.000 0.828 66 L CB 1.767 43.776 42.059 -0.083 0.000 1.249 66 L HN 1.034 nan 8.230 nan 0.000 0.409 67 T N 3.059 117.701 114.554 0.148 0.000 2.952 67 T HA 0.802 5.151 4.350 -0.000 0.000 0.305 67 T C -1.120 173.724 174.700 0.240 0.000 1.064 67 T CA -0.244 61.992 62.100 0.227 0.000 1.008 67 T CB 1.162 70.382 68.868 0.586 0.000 1.078 67 T HN 0.698 nan 8.240 nan 0.000 0.459 68 S N 2.746 118.597 115.700 0.251 0.000 2.568 68 S HA 0.972 5.442 4.470 -0.000 0.000 0.293 68 S C -1.470 173.348 174.600 0.363 0.000 1.089 68 S CA -0.693 57.567 58.200 0.100 0.000 0.945 68 S CB 1.132 64.339 63.200 0.012 0.000 1.077 68 S HN 0.754 nan 8.310 nan 0.000 0.485 69 F N -1.047 119.002 119.950 0.164 0.000 2.703 69 F HA 0.761 5.288 4.527 -0.000 0.000 0.308 69 F C -0.747 175.048 175.800 -0.007 0.000 1.126 69 F CA -1.064 57.047 58.000 0.184 0.000 0.959 69 F CB 0.845 39.973 39.000 0.213 0.000 1.297 69 F HN 0.481 nan 8.300 nan 0.000 0.441 70 S N 1.998 117.827 115.700 0.214 0.000 2.502 70 S HA 0.886 5.356 4.470 -0.000 0.000 0.304 70 S C -1.128 173.520 174.600 0.079 0.000 1.097 70 S CA -0.522 57.672 58.200 -0.010 0.000 1.045 70 S CB 1.577 64.774 63.200 -0.006 0.000 1.019 70 S HN 1.148 nan 8.310 nan 0.000 0.481 71 F N -0.422 119.547 119.950 0.033 0.000 2.654 71 F HA 0.884 5.411 4.527 -0.000 0.000 0.334 71 F C -0.523 175.288 175.800 0.019 0.000 1.078 71 F CA -1.413 56.581 58.000 -0.010 0.000 0.986 71 F CB 1.104 40.060 39.000 -0.074 0.000 1.362 71 F HN 0.732 nan 8.300 nan 0.000 0.498 72 E N 1.458 121.937 120.200 0.465 0.000 2.304 72 E HA 0.505 4.855 4.350 -0.000 0.000 0.277 72 E C -1.973 174.764 176.600 0.229 0.000 0.898 72 E CA -0.845 55.746 56.400 0.318 0.000 0.764 72 E CB 2.083 31.878 29.700 0.158 0.000 1.216 72 E HN 0.833 nan 8.360 nan 0.000 0.419 73 M N 3.847 123.568 119.600 0.200 0.000 2.197 73 M HA 0.382 4.862 4.480 -0.000 0.000 0.301 73 M C -0.870 175.448 176.300 0.030 0.000 0.987 73 M CA -0.652 54.686 55.300 0.063 0.000 0.921 73 M CB 2.145 34.796 32.600 0.086 0.000 1.569 73 M HN 0.253 nan 8.290 nan 0.000 0.431 74 K N 2.137 122.523 120.400 -0.024 0.000 2.371 74 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 74 K C -1.222 175.360 176.600 -0.030 0.000 0.934 74 K CA -0.695 55.585 56.287 -0.012 0.000 0.798 74 K CB 1.704 34.205 32.500 0.002 0.000 1.204 74 K HN 0.518 nan 8.250 nan 0.000 0.427 75 D N 3.514 123.910 120.400 -0.008 0.000 2.362 75 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 75 D C 0.209 176.521 176.300 0.020 0.000 1.132 75 D CA 0.123 54.127 54.000 0.006 0.000 0.907 75 D CB 0.893 41.702 40.800 0.015 0.000 1.195 75 D HN 0.579 nan 8.370 nan 0.000 0.429 76 I N -2.805 117.794 120.570 0.049 0.000 2.865 76 I HA 0.461 4.631 4.170 -0.000 0.000 0.302 76 I C -0.691 175.484 176.117 0.097 0.000 1.140 76 I CA -1.214 60.131 61.300 0.075 0.000 1.021 76 I CB 2.301 40.364 38.000 0.105 0.000 1.233 76 I HN 0.149 nan 8.210 nan 0.000 0.427 77 K N 2.623 123.059 120.400 0.060 0.000 2.118 77 K HA 0.424 4.744 4.320 -0.000 0.000 0.267 77 K C -0.940 175.623 176.600 -0.062 0.000 0.991 77 K CA -0.656 55.627 56.287 -0.006 0.000 0.916 77 K CB 1.537 34.022 32.500 -0.024 0.000 1.041 77 K HN 0.567 nan 8.250 nan 0.000 0.455 78 D N 2.393 122.583 120.400 -0.351 0.000 2.892 78 D HA 0.129 4.769 4.640 -0.000 0.000 0.291 78 D C -0.723 175.351 176.300 -0.376 0.000 1.341 78 D CA -0.078 53.748 54.000 -0.290 0.000 0.844 78 D CB 0.040 40.679 40.800 -0.267 0.000 1.093 78 D HN 0.409 nan 8.370 nan 0.000 0.480 79 Y N 0.529 120.838 120.300 0.015 0.000 2.496 79 Y HA 0.284 4.834 4.550 -0.000 0.000 0.325 79 Y C 0.765 176.688 175.900 0.038 0.000 1.271 79 Y CA -0.772 57.343 58.100 0.025 0.000 1.368 79 Y CB 0.689 39.160 38.460 0.019 0.000 1.415 79 Y HN -0.211 nan 8.280 nan 0.000 0.527 80 D N 1.080 121.632 120.400 0.253 0.000 2.177 80 D HA 0.288 4.928 4.640 -0.000 0.000 0.247 80 D C -2.695 173.715 176.300 0.183 0.000 1.063 80 D CA -1.749 52.367 54.000 0.195 0.000 0.867 80 D CB 1.031 41.978 40.800 0.245 0.000 1.168 80 D HN 0.100 nan 8.370 nan 0.000 0.445 81 P HA 0.213 nan 4.420 nan 0.000 0.262 81 P C -1.299 176.105 177.300 0.174 0.000 1.455 81 P CA 0.270 63.435 63.100 0.108 0.000 1.217 81 P CB 0.183 31.927 31.700 0.074 0.000 1.625 82 A N 2.269 125.189 122.820 0.167 0.000 2.594 82 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 82 A C 0.275 177.996 177.584 0.227 0.000 1.105 82 A CA -0.469 51.694 52.037 0.210 0.000 0.694 82 A CB 1.205 20.307 19.000 0.170 0.000 1.291 82 A HN 0.214 nan 8.150 nan 0.000 0.410 83 D N -0.354 120.172 120.400 0.211 0.000 2.423 83 D HA 0.390 5.030 4.640 -0.000 0.000 0.212 83 D C 0.755 177.156 176.300 0.169 0.000 1.060 83 D CA 1.633 55.714 54.000 0.135 0.000 0.872 83 D CB 1.182 41.979 40.800 -0.004 0.000 1.012 83 D HN 1.152 nan 8.370 nan 0.000 0.503 84 G N 0.415 109.309 108.800 0.157 0.000 2.368 84 G HA2 0.162 4.122 3.960 -0.000 0.000 0.302 84 G HA3 0.162 4.122 3.960 -0.000 0.000 0.302 84 G C -1.737 173.064 174.900 -0.165 0.000 1.329 84 G CA -0.892 44.267 45.100 0.098 0.000 0.935 84 G HN 0.019 nan 8.290 nan 0.000 0.590 85 I N 0.618 121.156 120.570 -0.053 0.000 2.509 85 I HA 0.657 4.827 4.170 -0.000 0.000 0.293 85 I C -0.398 175.804 176.117 0.142 0.000 1.020 85 I CA -0.924 60.322 61.300 -0.091 0.000 1.088 85 I CB 2.105 39.947 38.000 -0.264 0.000 1.267 85 I HN 0.586 nan 8.210 nan 0.000 0.430 86 I N 6.063 126.708 120.570 0.125 0.000 2.499 86 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 86 I C -1.397 174.908 176.117 0.313 0.000 1.048 86 I CA -0.701 60.724 61.300 0.208 0.000 1.062 86 I CB 1.797 39.792 38.000 -0.009 0.000 1.238 86 I HN 0.462 nan 8.210 nan 0.000 0.426 87 F N 10.155 130.250 119.950 0.241 0.000 2.445 87 F HA 0.567 5.094 4.527 -0.000 0.000 0.359 87 F C -1.172 174.674 175.800 0.077 0.000 1.101 87 F CA -0.619 57.335 58.000 -0.077 0.000 1.177 87 F CB 0.526 39.536 39.000 0.017 0.000 1.110 87 F HN 0.320 nan 8.300 nan 0.000 0.522 88 F N 5.586 125.033 119.950 -0.838 0.000 2.629 88 F HA 0.810 5.337 4.527 -0.000 0.000 0.316 88 F C -1.823 173.515 175.800 -0.768 0.000 1.081 88 F CA -2.170 55.442 58.000 -0.647 0.000 0.954 88 F CB 0.915 39.730 39.000 -0.308 0.000 1.337 88 F HN 0.256 nan 8.300 nan 0.000 0.474 89 I N 2.009 122.219 120.570 -0.600 0.000 2.509 89 I HA 0.852 5.022 4.170 -0.000 0.000 0.293 89 I C -0.372 175.515 176.117 -0.383 0.000 1.020 89 I CA -0.959 59.839 61.300 -0.837 0.000 1.088 89 I CB 1.643 39.134 38.000 -0.849 0.000 1.267 89 I HN 1.055 nan 8.210 nan 0.000 0.430 90 A N 6.354 128.926 122.820 -0.414 0.000 2.564 90 A HA 0.804 5.124 4.320 -0.000 0.000 0.291 90 A C -2.982 174.438 177.584 -0.274 0.000 1.102 90 A CA -1.436 50.467 52.037 -0.224 0.000 0.660 90 A CB 1.318 20.351 19.000 0.056 0.000 1.283 90 A HN 0.376 nan 8.150 nan 0.000 0.430 91 P HA 0.053 nan 4.420 nan 0.000 0.267 91 P C 0.437 177.653 177.300 -0.141 0.000 1.201 91 P CA 0.423 63.392 63.100 -0.217 0.000 0.775 91 P CB 0.339 31.924 31.700 -0.192 0.000 0.854 92 E N 0.549 120.683 120.200 -0.110 0.000 2.472 92 E HA -0.149 4.201 4.350 -0.000 0.000 0.200 92 E C -0.075 176.483 176.600 -0.070 0.000 1.046 92 E CA 0.899 57.244 56.400 -0.092 0.000 0.871 92 E CB -0.435 29.218 29.700 -0.078 0.000 0.806 92 E HN 0.318 nan 8.360 nan 0.000 0.533 93 D N 1.386 121.753 120.400 -0.055 0.000 2.427 93 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 93 D C -0.200 176.086 176.300 -0.024 0.000 1.157 93 D CA 0.160 54.140 54.000 -0.034 0.000 0.828 93 D CB 0.584 41.373 40.800 -0.019 0.000 0.974 93 D HN 0.044 nan 8.370 nan 0.000 0.498 94 T N 0.560 115.097 114.554 -0.028 0.000 2.930 94 T HA 0.146 4.496 4.350 -0.000 0.000 0.306 94 T C -0.171 174.529 174.700 -0.001 0.000 1.045 94 T CA 0.103 62.202 62.100 -0.001 0.000 1.134 94 T CB 0.750 69.642 68.868 0.040 0.000 0.961 94 T HN -0.106 nan 8.240 nan 0.000 0.545 95 Q N 2.669 122.464 119.800 -0.009 0.000 2.462 95 Q HA 0.396 4.736 4.340 -0.000 0.000 0.285 95 Q C -0.398 175.569 176.000 -0.055 0.000 1.035 95 Q CA -0.765 55.024 55.803 -0.024 0.000 0.799 95 Q CB 2.008 30.733 28.738 -0.022 0.000 1.452 95 Q HN 0.731 nan 8.270 nan 0.000 0.404 96 I N 3.076 123.607 120.570 -0.065 0.000 2.741 96 I HA -0.020 4.150 4.170 -0.000 0.000 0.288 96 I C -1.841 174.221 176.117 -0.090 0.000 1.192 96 I CA -1.083 60.155 61.300 -0.103 0.000 1.426 96 I CB 0.043 37.992 38.000 -0.086 0.000 1.367 96 I HN 0.185 nan 8.210 nan 0.000 0.563 97 P HA -0.076 nan 4.420 nan 0.000 0.263 97 P C -0.544 176.720 177.300 -0.060 0.000 1.168 97 P CA -0.060 62.989 63.100 -0.085 0.000 0.759 97 P CB 0.412 32.047 31.700 -0.108 0.000 0.782 98 A N 3.974 126.770 122.820 -0.040 0.000 2.537 98 A HA 0.398 4.718 4.320 -0.000 0.000 0.260 98 A C 1.472 179.038 177.584 -0.030 0.000 1.082 98 A CA 0.539 52.559 52.037 -0.030 0.000 0.765 98 A CB -1.321 17.668 19.000 -0.019 0.000 1.019 98 A HN 0.929 nan 8.150 nan 0.000 0.507 99 G N 2.311 111.093 108.800 -0.031 0.000 2.246 99 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.273 99 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.273 99 G C 0.428 175.308 174.900 -0.034 0.000 1.055 99 G CA 0.530 45.613 45.100 -0.028 0.000 0.851 99 G HN 1.547 nan 8.290 nan 0.000 0.500 100 S N -0.474 115.196 115.700 -0.049 0.000 2.525 100 S HA 0.300 4.770 4.470 -0.000 0.000 0.285 100 S C 1.887 176.455 174.600 -0.053 0.000 1.283 100 S CA 0.115 58.278 58.200 -0.062 0.000 1.072 100 S CB -0.071 63.074 63.200 -0.092 0.000 0.867 100 S HN 1.044 nan 8.310 nan 0.000 0.492 101 I N 3.222 123.767 120.570 -0.042 0.000 3.749 101 I HA 0.351 4.521 4.170 -0.000 0.000 0.314 101 I C 1.196 177.284 176.117 -0.048 0.000 1.267 101 I CA -0.030 61.249 61.300 -0.034 0.000 1.169 101 I CB -1.349 36.643 38.000 -0.013 0.000 1.009 101 I HN 0.803 nan 8.210 nan 0.000 0.444 102 G N 1.974 110.732 108.800 -0.070 0.000 2.634 102 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.309 102 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.309 102 G C 0.741 175.594 174.900 -0.078 0.000 1.265 102 G CA 0.553 45.599 45.100 -0.090 0.000 0.998 102 G HN 1.481 nan 8.290 nan 0.000 0.551 103 G N -1.271 107.477 108.800 -0.088 0.000 2.596 103 G HA2 0.158 4.118 3.960 -0.000 0.000 0.295 103 G HA3 0.158 4.118 3.960 -0.000 0.000 0.295 103 G C 1.878 176.742 174.900 -0.060 0.000 1.240 103 G CA 2.125 47.167 45.100 -0.097 0.000 0.985 103 G HN 2.473 nan 8.290 nan 0.000 0.555 104 G N -0.336 108.480 108.800 0.028 0.000 2.653 104 G HA2 0.188 4.148 3.960 -0.000 0.000 0.212 104 G HA3 0.188 4.148 3.960 -0.000 0.000 0.212 104 G C 1.719 176.614 174.900 -0.007 0.000 1.138 104 G CA 2.236 47.426 45.100 0.149 0.000 0.782 104 G HN 1.889 nan 8.290 nan 0.000 0.535 105 T N -1.734 112.771 114.554 -0.082 0.000 3.081 105 T HA 0.161 4.511 4.350 -0.000 0.000 0.255 105 T C 1.645 176.175 174.700 -0.284 0.000 1.113 105 T CA 0.415 62.375 62.100 -0.232 0.000 1.082 105 T CB -0.184 68.583 68.868 -0.170 0.000 0.939 105 T HN 0.450 nan 8.240 nan 0.000 0.506 106 L N 0.167 121.254 121.223 -0.226 0.000 4.555 106 L HA -0.253 4.087 4.340 -0.000 0.000 0.431 106 L C 1.492 178.153 176.870 -0.348 0.000 1.136 106 L CA 0.526 55.202 54.840 -0.273 0.000 0.972 106 L CB -2.432 39.456 42.059 -0.285 0.000 1.999 106 L HN 0.683 nan 8.230 nan 0.000 0.900 107 G N -0.864 107.746 108.800 -0.318 0.000 2.153 107 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 107 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 107 G C 0.551 175.171 174.900 -0.466 0.000 0.994 107 G CA 0.843 45.748 45.100 -0.324 0.000 0.698 107 G HN 0.979 nan 8.290 nan 0.000 0.521 108 V N -2.726 116.813 119.914 -0.626 0.000 3.612 108 V HA 0.600 4.720 4.120 -0.000 0.000 0.268 108 V C 1.140 176.787 176.094 -0.744 0.000 1.365 108 V CA 1.313 63.064 62.300 -0.916 0.000 1.044 108 V CB 0.293 31.192 31.823 -1.541 0.000 0.820 108 V HN 1.350 nan 8.190 nan 0.000 0.444 109 S N 1.267 116.665 115.700 -0.504 0.000 2.798 109 S HA 0.643 5.113 4.470 -0.000 0.000 0.312 109 S C -0.657 173.849 174.600 -0.157 0.000 1.122 109 S CA -0.037 58.015 58.200 -0.247 0.000 0.949 109 S CB 2.185 65.266 63.200 -0.198 0.000 1.235 109 S HN 0.595 nan 8.310 nan 0.000 0.552 110 D N -0.468 119.888 120.400 -0.073 0.000 2.549 110 D HA 0.326 4.966 4.640 -0.000 0.000 0.270 110 D C 1.037 177.342 176.300 0.009 0.000 1.181 110 D CA -0.445 53.535 54.000 -0.033 0.000 1.070 110 D CB -0.294 40.504 40.800 -0.003 0.000 1.154 110 D HN 0.432 nan 8.370 nan 0.000 0.602 111 T N -0.315 114.266 114.554 0.045 0.000 2.699 111 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 111 T C 1.434 176.259 174.700 0.208 0.000 1.036 111 T CA 1.308 63.473 62.100 0.109 0.000 1.147 111 T CB -0.120 68.786 68.868 0.064 0.000 0.862 111 T HN 0.327 nan 8.240 nan 0.000 0.446 112 K N 0.319 120.809 120.400 0.150 0.000 2.504 112 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 112 K C 1.628 178.377 176.600 0.248 0.000 1.036 112 K CA 0.671 57.075 56.287 0.195 0.000 0.984 112 K CB -0.261 32.301 32.500 0.102 0.000 0.788 112 K HN 0.539 nan 8.250 nan 0.000 0.488 113 G N 0.622 109.472 108.800 0.084 0.000 2.132 113 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 113 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 113 G C 0.101 174.962 174.900 -0.066 0.000 0.989 113 G CA 0.241 45.210 45.100 -0.218 0.000 0.676 113 G HN 0.534 nan 8.290 nan 0.000 0.522 114 A N -0.652 122.181 122.820 0.022 0.000 2.325 114 A HA 1.066 5.386 4.320 -0.000 0.000 0.333 114 A C 0.595 178.261 177.584 0.137 0.000 1.155 114 A CA 0.426 52.507 52.037 0.073 0.000 0.814 114 A CB 1.867 20.890 19.000 0.038 0.000 1.206 114 A HN 1.991 nan 8.150 nan 0.000 0.482 115 G N -0.637 108.314 108.800 0.252 0.000 2.550 115 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 115 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 115 G C -1.577 173.525 174.900 0.336 0.000 1.402 115 G CA -0.635 44.659 45.100 0.324 0.000 0.784 115 G HN 0.947 nan 8.290 nan 0.000 0.482 116 H N -0.193 119.018 119.070 0.235 0.000 2.685 116 H HA 0.594 5.150 4.556 -0.000 0.000 0.286 116 H C -0.846 174.628 175.328 0.244 0.000 1.102 116 H CA -0.742 55.373 56.048 0.112 0.000 1.254 116 H CB 0.131 29.932 29.762 0.065 0.000 1.397 116 H HN 0.577 nan 8.280 nan 0.000 0.473 117 F N 1.861 121.871 119.950 0.099 0.000 2.804 117 F HA 0.384 4.911 4.527 -0.000 0.000 0.320 117 F C -2.639 173.154 175.800 -0.012 0.000 1.135 117 F CA -1.133 56.861 58.000 -0.010 0.000 0.947 117 F CB 0.242 39.231 39.000 -0.018 0.000 1.260 117 F HN 0.044 nan 8.300 nan 0.000 0.447 118 V N 1.765 121.635 119.914 -0.072 0.000 2.588 118 V HA 0.999 5.119 4.120 -0.000 0.000 0.304 118 V C 0.029 176.155 176.094 0.054 0.000 1.042 118 V CA 0.097 62.326 62.300 -0.119 0.000 0.877 118 V CB 1.297 33.055 31.823 -0.107 0.000 0.996 118 V HN 1.456 nan 8.190 nan 0.000 0.425 119 G N 2.549 111.413 108.800 0.108 0.000 2.550 119 G HA2 0.594 4.553 3.960 -0.000 0.000 0.293 119 G HA3 0.594 4.553 3.960 -0.000 0.000 0.293 119 G C -2.026 172.966 174.900 0.153 0.000 1.402 119 G CA -0.474 44.705 45.100 0.131 0.000 0.784 119 G HN 0.523 nan 8.290 nan 0.000 0.482 120 V N 1.375 121.415 119.914 0.209 0.000 2.349 120 V HA 0.416 4.536 4.120 -0.000 0.000 0.284 120 V C 0.029 176.084 176.094 -0.065 0.000 1.014 120 V CA -0.687 61.681 62.300 0.113 0.000 0.826 120 V CB 0.793 32.795 31.823 0.298 0.000 1.009 120 V HN 0.926 nan 8.190 nan 0.000 0.431 121 E N 3.965 124.038 120.200 -0.212 0.000 2.283 121 E HA 0.612 4.962 4.350 -0.000 0.000 0.271 121 E C -1.403 174.817 176.600 -0.634 0.000 1.031 121 E CA -0.655 55.604 56.400 -0.235 0.000 0.868 121 E CB 1.405 31.050 29.700 -0.091 0.000 1.094 121 E HN 0.432 nan 8.360 nan 0.000 0.401 122 F N 1.231 121.152 119.950 -0.049 0.000 2.550 122 F HA 0.208 4.735 4.527 -0.000 0.000 0.348 122 F C -0.206 175.619 175.800 0.042 0.000 1.219 122 F CA -0.935 57.011 58.000 -0.090 0.000 1.203 122 F CB 0.923 39.816 39.000 -0.178 0.000 1.436 122 F HN 0.422 nan 8.300 nan 0.000 0.541 123 D N 1.508 121.887 120.400 -0.035 0.000 2.371 123 D HA 0.060 4.700 4.640 -0.000 0.000 0.256 123 D C 1.113 177.459 176.300 0.077 0.000 1.193 123 D CA 0.462 54.399 54.000 -0.106 0.000 0.881 123 D CB 1.346 41.788 40.800 -0.598 0.000 1.143 123 D HN 0.529 nan 8.370 nan 0.000 0.473 124 T N 0.926 115.602 114.554 0.204 0.000 3.085 124 T HA 0.130 4.480 4.350 -0.000 0.000 0.264 124 T C 0.002 174.854 174.700 0.254 0.000 1.019 124 T CA -0.383 61.850 62.100 0.222 0.000 0.910 124 T CB -0.119 68.877 68.868 0.214 0.000 1.059 124 T HN 0.306 nan 8.240 nan 0.000 0.542 125 Y N 0.825 121.217 120.300 0.154 0.000 2.492 125 Y HA 0.603 5.153 4.550 -0.000 0.000 0.346 125 Y C -0.728 175.294 175.900 0.202 0.000 0.997 125 Y CA -1.426 56.765 58.100 0.152 0.000 1.025 125 Y CB 2.468 41.005 38.460 0.127 0.000 1.263 125 Y HN 0.014 nan 8.280 nan 0.000 0.454 126 S N 4.422 120.081 115.700 -0.069 0.000 2.592 126 S HA 0.303 4.773 4.470 -0.000 0.000 0.305 126 S C -1.138 173.604 174.600 0.237 0.000 1.118 126 S CA -0.556 57.702 58.200 0.098 0.000 1.075 126 S CB -1.013 62.157 63.200 -0.050 0.000 1.107 126 S HN 0.628 nan 8.310 nan 0.000 0.503 127 N N 2.664 121.593 118.700 0.382 0.000 2.482 127 N HA 0.118 4.858 4.740 -0.000 0.000 0.242 127 N C 1.280 176.857 175.510 0.111 0.000 1.100 127 N CA -0.114 53.106 53.050 0.284 0.000 0.946 127 N CB 1.250 39.940 38.487 0.339 0.000 1.227 127 N HN 0.630 nan 8.380 nan 0.000 0.508 128 S N 1.622 117.352 115.700 0.049 0.000 2.400 128 S HA -0.247 4.222 4.470 -0.000 0.000 0.232 128 S C 1.515 176.080 174.600 -0.059 0.000 1.025 128 S CA 0.969 59.170 58.200 0.003 0.000 0.993 128 S CB -0.220 62.978 63.200 -0.004 0.000 0.808 128 S HN 0.680 nan 8.310 nan 0.000 0.478 129 E N 0.529 120.613 120.200 -0.195 0.000 2.401 129 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 129 E C 0.250 176.661 176.600 -0.316 0.000 1.023 129 E CA 0.929 57.130 56.400 -0.331 0.000 0.859 129 E CB -0.488 28.880 29.700 -0.553 0.000 0.780 129 E HN 0.789 nan 8.360 nan 0.000 0.523 130 Y N 0.714 121.049 120.300 0.058 0.000 2.706 130 Y HA 0.302 4.852 4.550 -0.000 0.000 0.255 130 Y C 0.077 176.009 175.900 0.053 0.000 1.163 130 Y CA -1.204 56.931 58.100 0.058 0.000 1.174 130 Y CB -0.097 38.409 38.460 0.075 0.000 1.200 130 Y HN -0.110 nan 8.280 nan 0.000 0.544 131 N N 0.672 119.452 118.700 0.133 0.000 2.708 131 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 131 N C -0.701 174.845 175.510 0.060 0.000 1.097 131 N CA 1.118 54.214 53.050 0.077 0.000 0.710 131 N CB -0.866 37.660 38.487 0.066 0.000 1.032 131 N HN 0.456 nan 8.380 nan 0.000 0.551 132 D N 0.655 121.110 120.400 0.093 0.000 2.419 132 D HA 0.116 4.756 4.640 -0.000 0.000 0.236 132 D C -1.798 174.433 176.300 -0.115 0.000 1.165 132 D CA -0.297 53.716 54.000 0.022 0.000 0.882 132 D CB 0.574 41.482 40.800 0.180 0.000 1.201 132 D HN 0.103 nan 8.370 nan 0.000 0.443 133 P HA 0.083 nan 4.420 nan 0.000 0.272 133 P C -1.828 175.404 177.300 -0.114 0.000 1.230 133 P CA -0.857 62.093 63.100 -0.250 0.000 0.788 133 P CB 0.258 31.725 31.700 -0.389 0.000 0.949 134 P HA -0.075 nan 4.420 nan 0.000 0.230 134 P C 0.286 177.591 177.300 0.008 0.000 1.158 134 P CA 1.321 64.410 63.100 -0.018 0.000 0.769 134 P CB -0.010 31.682 31.700 -0.014 0.000 0.807 135 T N -3.980 110.603 114.554 0.048 0.000 2.883 135 T HA 0.356 4.706 4.350 -0.000 0.000 0.284 135 T C -0.215 174.634 174.700 0.248 0.000 1.041 135 T CA -0.868 61.290 62.100 0.098 0.000 1.007 135 T CB 1.002 69.920 68.868 0.083 0.000 1.220 135 T HN -0.285 nan 8.240 nan 0.000 0.552 136 D N 1.798 122.328 120.400 0.217 0.000 2.390 136 D HA 0.281 4.921 4.640 -0.000 0.000 0.236 136 D C 0.327 176.922 176.300 0.490 0.000 1.189 136 D CA 0.831 55.010 54.000 0.298 0.000 0.887 136 D CB 0.206 41.065 40.800 0.099 0.000 1.198 136 D HN 0.840 nan 8.370 nan 0.000 0.444 137 H N -2.975 116.349 119.070 0.424 0.000 2.917 137 H HA 0.469 5.025 4.556 -0.000 0.000 0.299 137 H C -1.665 173.868 175.328 0.341 0.000 1.418 137 H CA -0.894 55.395 56.048 0.402 0.000 1.138 137 H CB 0.096 29.988 29.762 0.218 0.000 1.830 137 H HN 0.087 nan 8.280 nan 0.000 0.514 138 V N 0.391 120.415 119.914 0.184 0.000 2.540 138 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 138 V C 0.470 176.550 176.094 -0.024 0.000 1.035 138 V CA 0.039 62.242 62.300 -0.162 0.000 0.873 138 V CB 1.385 33.022 31.823 -0.310 0.000 0.992 138 V HN 1.071 nan 8.190 nan 0.000 0.428 139 G N 3.930 112.674 108.800 -0.093 0.000 2.574 139 G HA2 0.722 4.682 3.960 -0.000 0.000 0.299 139 G HA3 0.722 4.682 3.960 -0.000 0.000 0.299 139 G C -1.346 173.542 174.900 -0.020 0.000 1.298 139 G CA -0.644 44.470 45.100 0.023 0.000 0.952 139 G HN 0.418 nan 8.290 nan 0.000 0.477 140 I N 1.935 122.520 120.570 0.025 0.000 2.312 140 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 140 I C -0.909 175.228 176.117 0.032 0.000 1.008 140 I CA -0.808 60.514 61.300 0.037 0.000 1.226 140 I CB 1.234 39.262 38.000 0.047 0.000 1.371 140 I HN 0.288 nan 8.210 nan 0.000 0.468 141 D N 6.047 126.470 120.400 0.039 0.000 2.192 141 D HA 0.438 5.078 4.640 -0.000 0.000 0.246 141 D C -0.318 175.892 176.300 -0.150 0.000 1.042 141 D CA -0.247 53.754 54.000 0.002 0.000 0.847 141 D CB 2.985 43.883 40.800 0.163 0.000 1.186 141 D HN 0.085 nan 8.370 nan 0.000 0.461 142 V N 3.707 123.476 119.914 -0.242 0.000 2.380 142 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 142 V C 0.238 176.065 176.094 -0.446 0.000 1.011 142 V CA -0.794 61.313 62.300 -0.321 0.000 0.826 142 V CB 0.321 32.050 31.823 -0.156 0.000 1.040 142 V HN 0.581 nan 8.190 nan 0.000 0.441 143 N N 1.409 119.574 118.700 -0.892 0.000 2.800 143 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 143 N C 0.086 175.370 175.510 -0.377 0.000 1.078 143 N CA 1.587 54.206 53.050 -0.718 0.000 0.804 143 N CB -0.623 37.687 38.487 -0.294 0.000 1.135 143 N HN 0.791 nan 8.380 nan 0.000 0.565 144 S N -0.894 114.610 115.700 -0.327 0.000 2.548 144 S HA 0.378 4.848 4.470 -0.000 0.000 0.278 144 S C 0.659 175.327 174.600 0.113 0.000 1.150 144 S CA -0.189 58.020 58.200 0.015 0.000 0.907 144 S CB 1.394 64.576 63.200 -0.030 0.000 1.108 144 S HN 0.243 nan 8.310 nan 0.000 0.459 145 V N 0.382 120.329 119.914 0.055 0.000 3.510 145 V HA 0.270 4.390 4.120 -0.000 0.000 0.270 145 V C 0.736 176.827 176.094 -0.006 0.000 1.201 145 V CA 0.982 63.264 62.300 -0.031 0.000 1.166 145 V CB -0.602 31.044 31.823 -0.296 0.000 0.825 145 V HN 0.795 nan 8.190 nan 0.000 0.484 146 D N 2.143 122.555 120.400 0.020 0.000 2.517 146 D HA 0.157 4.797 4.640 -0.000 0.000 0.220 146 D C 0.170 176.507 176.300 0.061 0.000 1.158 146 D CA 0.217 54.268 54.000 0.086 0.000 0.992 146 D CB 0.328 41.186 40.800 0.097 0.000 1.058 146 D HN 0.442 nan 8.370 nan 0.000 0.516 147 S N 1.414 117.162 115.700 0.080 0.000 2.599 147 S HA -0.066 4.404 4.470 -0.000 0.000 0.303 147 S C 1.918 176.542 174.600 0.041 0.000 1.267 147 S CA -0.588 57.652 58.200 0.067 0.000 1.055 147 S CB 1.468 64.730 63.200 0.105 0.000 0.790 147 S HN 0.329 nan 8.310 nan 0.000 0.500 148 V N 3.056 122.984 119.914 0.023 0.000 2.427 148 V HA -0.029 4.090 4.120 -0.000 0.000 0.248 148 V C 1.033 177.141 176.094 0.024 0.000 1.051 148 V CA 1.618 63.926 62.300 0.013 0.000 1.048 148 V CB -0.429 31.396 31.823 0.003 0.000 0.666 148 V HN 0.790 nan 8.190 nan 0.000 0.456 149 K N -0.462 119.958 120.400 0.035 0.000 2.557 149 K HA 0.461 4.781 4.320 -0.000 0.000 0.261 149 K C -0.913 175.722 176.600 0.058 0.000 0.932 149 K CA -0.178 56.132 56.287 0.039 0.000 0.829 149 K CB 2.270 34.791 32.500 0.034 0.000 1.358 149 K HN 0.226 nan 8.250 nan 0.000 0.430 150 T N -1.178 113.415 114.554 0.065 0.000 2.865 150 T HA 0.680 5.030 4.350 -0.000 0.000 0.294 150 T C -1.488 173.274 174.700 0.103 0.000 1.119 150 T CA -0.755 61.410 62.100 0.109 0.000 1.007 150 T CB 1.749 70.697 68.868 0.133 0.000 1.225 150 T HN 0.328 nan 8.240 nan 0.000 0.515 151 V N 1.647 121.653 119.914 0.153 0.000 2.808 151 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 151 V C -2.933 173.306 176.094 0.242 0.000 1.099 151 V CA -2.405 59.987 62.300 0.153 0.000 0.920 151 V CB 2.276 34.172 31.823 0.120 0.000 1.014 151 V HN 0.877 nan 8.190 nan 0.000 0.425 152 P HA 0.164 nan 4.420 nan 0.000 0.262 152 P C -1.610 175.900 177.300 0.350 0.000 1.199 152 P CA 0.643 63.891 63.100 0.248 0.000 0.763 152 P CB 0.049 31.841 31.700 0.153 0.000 0.790 153 W N 4.449 125.843 121.300 0.157 0.000 3.217 153 W HA 0.470 5.130 4.660 -0.000 0.000 0.323 153 W C -1.753 174.855 176.519 0.148 0.000 1.216 153 W CA -0.736 56.701 57.345 0.154 0.000 1.194 153 W CB 1.436 31.010 29.460 0.190 0.000 1.397 153 W HN 0.144 nan 8.180 nan 0.000 0.537 154 N N 2.892 121.233 118.700 -0.597 0.000 2.417 154 N HA 0.392 5.132 4.740 -0.000 0.000 0.274 154 N C -1.473 173.350 175.510 -1.145 0.000 0.987 154 N CA -0.277 52.401 53.050 -0.621 0.000 0.912 154 N CB 2.047 40.358 38.487 -0.293 0.000 1.177 154 N HN 0.309 nan 8.380 nan 0.000 0.490 155 S N 2.884 118.028 115.700 -0.927 0.000 2.439 155 S HA 0.339 4.809 4.470 -0.000 0.000 0.282 155 S C -0.617 173.799 174.600 -0.307 0.000 1.170 155 S CA -0.602 57.149 58.200 -0.748 0.000 1.054 155 S CB -0.061 62.935 63.200 -0.340 0.000 0.956 155 S HN 0.367 nan 8.310 nan 0.000 0.490 156 V N 5.562 125.359 119.914 -0.195 0.000 2.364 156 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 156 V C 0.722 176.808 176.094 -0.015 0.000 1.036 156 V CA -0.666 61.583 62.300 -0.085 0.000 0.880 156 V CB 1.188 32.975 31.823 -0.060 0.000 0.991 156 V HN 0.931 nan 8.190 nan 0.000 0.460 157 S N 4.323 120.015 115.700 -0.013 0.000 2.563 157 S HA 0.311 4.781 4.470 -0.000 0.000 0.294 157 S C 1.470 176.082 174.600 0.018 0.000 1.279 157 S CA 0.933 59.138 58.200 0.007 0.000 1.069 157 S CB -0.034 63.166 63.200 -0.000 0.000 0.828 157 S HN 1.881 nan 8.310 nan 0.000 0.497 158 G N 2.824 111.643 108.800 0.032 0.000 2.189 158 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.267 158 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.267 158 G C 0.205 175.130 174.900 0.042 0.000 0.975 158 G CA 0.288 45.408 45.100 0.034 0.000 0.644 158 G HN 1.431 nan 8.290 nan 0.000 0.537 159 A N -0.217 122.634 122.820 0.052 0.000 2.309 159 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 159 A C 0.325 177.948 177.584 0.065 0.000 1.165 159 A CA -0.120 51.946 52.037 0.048 0.000 0.821 159 A CB 1.508 20.531 19.000 0.038 0.000 1.102 159 A HN 1.041 nan 8.150 nan 0.000 0.500 160 V N 3.681 123.613 119.914 0.031 0.000 2.408 160 V HA 0.233 4.353 4.120 -0.000 0.000 0.267 160 V C 0.062 176.108 176.094 -0.080 0.000 1.047 160 V CA -0.151 62.148 62.300 -0.002 0.000 0.937 160 V CB 0.904 32.727 31.823 -0.000 0.000 0.999 160 V HN 0.586 nan 8.190 nan 0.000 0.472 161 V N 6.072 125.842 119.914 -0.239 0.000 2.427 161 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 161 V C 0.147 175.922 176.094 -0.533 0.000 1.034 161 V CA -0.935 61.112 62.300 -0.422 0.000 0.893 161 V CB 1.593 32.974 31.823 -0.737 0.000 0.982 161 V HN 0.780 nan 8.190 nan 0.000 0.452 162 K N 3.379 123.573 120.400 -0.345 0.000 2.235 162 K HA 0.728 5.048 4.320 -0.000 0.000 0.266 162 K C -1.254 175.120 176.600 -0.376 0.000 0.980 162 K CA -0.518 55.582 56.287 -0.312 0.000 0.849 162 K CB 2.069 34.469 32.500 -0.168 0.000 1.098 162 K HN 0.464 nan 8.250 nan 0.000 0.445 163 V N 2.128 121.715 119.914 -0.545 0.000 2.604 163 V HA 0.397 4.517 4.120 -0.000 0.000 0.305 163 V C -0.366 175.400 176.094 -0.547 0.000 1.043 163 V CA -0.741 61.194 62.300 -0.609 0.000 0.888 163 V CB 2.131 33.344 31.823 -1.016 0.000 0.995 163 V HN 0.755 nan 8.190 nan 0.000 0.429 164 T N 3.499 117.881 114.554 -0.287 0.000 2.848 164 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 164 T C -0.845 173.824 174.700 -0.052 0.000 0.995 164 T CA -0.385 61.623 62.100 -0.154 0.000 0.970 164 T CB 1.759 70.575 68.868 -0.087 0.000 0.976 164 T HN 0.388 nan 8.240 nan 0.000 0.441 165 V N 4.625 124.562 119.914 0.038 0.000 2.638 165 V HA 0.579 4.699 4.120 -0.000 0.000 0.306 165 V C -0.655 175.512 176.094 0.122 0.000 1.052 165 V CA -0.777 61.615 62.300 0.154 0.000 0.885 165 V CB 1.844 33.887 31.823 0.366 0.000 0.999 165 V HN 0.795 nan 8.190 nan 0.000 0.424 166 I N 4.664 125.255 120.570 0.036 0.000 2.418 166 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 166 I C -1.487 174.534 176.117 -0.161 0.000 1.008 166 I CA -0.740 60.514 61.300 -0.077 0.000 1.104 166 I CB 1.891 39.847 38.000 -0.073 0.000 1.264 166 I HN 0.636 nan 8.210 nan 0.000 0.438 167 Y N 5.677 125.636 120.300 -0.569 0.000 2.334 167 Y HA 0.364 4.913 4.550 -0.000 0.000 0.336 167 Y C -0.637 175.063 175.900 -0.334 0.000 0.960 167 Y CA -0.846 56.909 58.100 -0.576 0.000 1.164 167 Y CB 1.230 38.979 38.460 -1.184 0.000 1.155 167 Y HN 0.505 nan 8.280 nan 0.000 0.478 168 D N 3.380 123.304 120.400 -0.793 0.000 2.412 168 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 168 D C 0.898 176.764 176.300 -0.722 0.000 1.093 168 D CA 0.185 53.855 54.000 -0.549 0.000 0.850 168 D CB 1.193 41.793 40.800 -0.332 0.000 1.046 168 D HN 0.603 nan 8.370 nan 0.000 0.507 169 S N 2.042 117.481 115.700 -0.435 0.000 2.359 169 S HA -0.232 4.238 4.470 -0.000 0.000 0.224 169 S C 1.887 176.400 174.600 -0.145 0.000 1.035 169 S CA 1.234 59.318 58.200 -0.193 0.000 1.018 169 S CB -0.442 62.803 63.200 0.076 0.000 0.876 169 S HN 0.380 nan 8.310 nan 0.000 0.448 170 S N 2.073 117.702 115.700 -0.117 0.000 2.380 170 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 170 S C 2.300 176.843 174.600 -0.096 0.000 1.050 170 S CA 2.206 60.357 58.200 -0.081 0.000 1.100 170 S CB -1.253 61.904 63.200 -0.072 0.000 0.984 170 S HN 0.966 nan 8.310 nan 0.000 0.434 171 T N -1.393 113.078 114.554 -0.138 0.000 3.100 171 T HA 0.224 4.574 4.350 -0.000 0.000 0.253 171 T C 0.510 175.128 174.700 -0.136 0.000 1.118 171 T CA 0.403 62.432 62.100 -0.119 0.000 1.058 171 T CB -0.388 68.412 68.868 -0.115 0.000 0.953 171 T HN 0.441 nan 8.240 nan 0.000 0.515 172 K N 0.784 121.049 120.400 -0.225 0.000 3.209 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.289 172 K C -0.543 175.952 176.600 -0.175 0.000 1.191 172 K CA 0.803 56.975 56.287 -0.192 0.000 0.851 172 K CB -2.542 29.967 32.500 0.015 0.000 1.242 172 K HN 0.469 nan 8.250 nan 0.000 0.480 173 T N 1.290 115.667 114.554 -0.294 0.000 2.817 173 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 173 T C -0.206 174.415 174.700 -0.131 0.000 0.964 173 T CA -0.565 61.447 62.100 -0.146 0.000 1.085 173 T CB 1.202 69.998 68.868 -0.120 0.000 0.921 173 T HN 0.211 nan 8.240 nan 0.000 0.502 174 L N 4.380 125.657 121.223 0.089 0.000 2.318 174 L HA 0.555 4.895 4.340 -0.000 0.000 0.277 174 L C -0.138 176.799 176.870 0.110 0.000 1.008 174 L CA -0.187 54.773 54.840 0.200 0.000 0.846 174 L CB 0.872 43.126 42.059 0.325 0.000 1.220 174 L HN 0.688 nan 8.230 nan 0.000 0.423 175 S N 3.809 119.549 115.700 0.067 0.000 2.503 175 S HA 0.922 5.392 4.470 -0.000 0.000 0.301 175 S C -0.631 174.014 174.600 0.074 0.000 1.087 175 S CA -0.751 57.481 58.200 0.054 0.000 1.042 175 S CB 1.928 65.135 63.200 0.013 0.000 1.043 175 S HN 0.360 nan 8.310 nan 0.000 0.489 176 V N 0.841 120.798 119.914 0.071 0.000 2.769 176 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 176 V C -0.149 175.967 176.094 0.036 0.000 1.061 176 V CA -0.856 61.489 62.300 0.075 0.000 0.931 176 V CB 1.653 33.541 31.823 0.109 0.000 1.010 176 V HN 1.250 nan 8.190 nan 0.000 0.433 177 A N 3.305 126.132 122.820 0.012 0.000 2.375 177 A HA 0.807 5.127 4.320 -0.000 0.000 0.291 177 A C -0.986 176.581 177.584 -0.028 0.000 1.160 177 A CA -0.479 51.556 52.037 -0.003 0.000 0.747 177 A CB 1.357 20.349 19.000 -0.013 0.000 1.170 177 A HN 0.681 nan 8.150 nan 0.000 0.458 178 V N 2.412 122.324 119.914 -0.004 0.000 2.398 178 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 178 V C 0.302 176.416 176.094 0.033 0.000 1.026 178 V CA -0.299 61.989 62.300 -0.020 0.000 0.868 178 V CB 1.643 33.442 31.823 -0.040 0.000 0.982 178 V HN 0.850 nan 8.190 nan 0.000 0.443 179 T N 5.265 119.811 114.554 -0.014 0.000 2.728 179 T HA 0.301 4.651 4.350 -0.000 0.000 0.296 179 T C 0.195 174.942 174.700 0.078 0.000 0.940 179 T CA -0.394 61.718 62.100 0.020 0.000 1.013 179 T CB 0.013 68.860 68.868 -0.035 0.000 0.912 179 T HN 0.598 nan 8.240 nan 0.000 0.484 180 N N 2.320 121.102 118.700 0.137 0.000 2.445 180 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 180 N C 1.082 176.633 175.510 0.068 0.000 1.227 180 N CA -0.469 52.671 53.050 0.151 0.000 0.963 180 N CB 1.101 39.684 38.487 0.160 0.000 1.188 180 N HN 0.577 nan 8.380 nan 0.000 0.491 181 D N 0.551 120.980 120.400 0.049 0.000 2.104 181 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 181 D C 1.145 177.457 176.300 0.019 0.000 0.994 181 D CA 1.360 55.374 54.000 0.024 0.000 0.830 181 D CB -0.161 40.648 40.800 0.014 0.000 0.959 181 D HN 0.743 nan 8.370 nan 0.000 0.452 182 N N -1.429 117.283 118.700 0.020 0.000 2.627 182 N HA -0.008 4.732 4.740 -0.000 0.000 0.196 182 N C 1.297 176.820 175.510 0.022 0.000 1.268 182 N CA 0.681 53.741 53.050 0.017 0.000 0.904 182 N CB 0.147 38.643 38.487 0.015 0.000 1.016 182 N HN 0.236 nan 8.380 nan 0.000 0.448 183 G N 0.102 108.918 108.800 0.026 0.000 2.234 183 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 183 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 183 G C -0.425 174.495 174.900 0.034 0.000 0.987 183 G CA 0.368 45.483 45.100 0.025 0.000 0.625 183 G HN 0.522 nan 8.290 nan 0.000 0.532 184 D N 0.736 121.164 120.400 0.047 0.000 2.362 184 D HA 0.536 5.176 4.640 -0.000 0.000 0.242 184 D C 1.077 177.425 176.300 0.080 0.000 1.132 184 D CA 0.623 54.658 54.000 0.059 0.000 0.907 184 D CB 0.894 41.734 40.800 0.067 0.000 1.195 184 D HN 0.781 nan 8.370 nan 0.000 0.429 185 I N -2.513 118.103 120.570 0.076 0.000 2.603 185 I HA 0.621 4.791 4.170 -0.000 0.000 0.300 185 I C -0.642 175.538 176.117 0.104 0.000 1.017 185 I CA -0.665 60.684 61.300 0.082 0.000 1.098 185 I CB 2.262 40.291 38.000 0.048 0.000 1.279 185 I HN 0.020 nan 8.210 nan 0.000 0.437 186 T N 2.971 117.597 114.554 0.121 0.000 2.861 186 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 186 T C -0.204 174.539 174.700 0.073 0.000 1.003 186 T CA -0.577 61.600 62.100 0.128 0.000 0.977 186 T CB 1.818 70.817 68.868 0.218 0.000 0.996 186 T HN 0.931 nan 8.240 nan 0.000 0.448 187 T N 0.251 114.843 114.554 0.062 0.000 2.901 187 T HA 0.865 5.215 4.350 -0.000 0.000 0.293 187 T C -0.916 173.809 174.700 0.041 0.000 1.084 187 T CA -0.865 61.259 62.100 0.041 0.000 1.008 187 T CB 1.730 70.617 68.868 0.033 0.000 1.170 187 T HN 0.710 nan 8.240 nan 0.000 0.509 188 I N 0.231 120.821 120.570 0.034 0.000 2.842 188 I HA 0.704 4.873 4.170 -0.000 0.000 0.297 188 I C -1.878 174.262 176.117 0.039 0.000 1.380 188 I CA -0.810 60.511 61.300 0.035 0.000 1.018 188 I CB 1.760 39.777 38.000 0.029 0.000 1.311 188 I HN 1.267 nan 8.210 nan 0.000 0.439 189 A N 4.842 127.685 122.820 0.038 0.000 2.594 189 A HA 0.854 5.174 4.320 -0.000 0.000 0.295 189 A C -1.592 176.015 177.584 0.039 0.000 1.071 189 A CA -0.424 51.637 52.037 0.040 0.000 0.685 189 A CB 2.101 21.114 19.000 0.023 0.000 1.285 189 A HN 0.661 nan 8.150 nan 0.000 0.405 190 Q N 0.376 120.204 119.800 0.048 0.000 2.403 190 Q HA 0.494 4.834 4.340 -0.000 0.000 0.267 190 Q C -2.000 174.033 176.000 0.056 0.000 0.991 190 Q CA -0.428 55.401 55.803 0.044 0.000 0.906 190 Q CB 1.851 30.617 28.738 0.046 0.000 1.422 190 Q HN 0.920 nan 8.270 nan 0.000 0.400 191 V N 3.656 123.592 119.914 0.037 0.000 2.521 191 V HA 0.492 4.612 4.120 -0.000 0.000 0.286 191 V C -0.391 175.744 176.094 0.068 0.000 1.034 191 V CA -0.044 62.282 62.300 0.044 0.000 1.045 191 V CB 0.935 32.767 31.823 0.015 0.000 0.974 191 V HN 0.600 nan 8.190 nan 0.000 0.480 192 V N 3.889 123.881 119.914 0.130 0.000 2.569 192 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 192 V C -0.431 175.760 176.094 0.160 0.000 1.044 192 V CA -0.768 61.604 62.300 0.120 0.000 0.874 192 V CB 2.025 33.922 31.823 0.123 0.000 1.002 192 V HN 0.800 nan 8.190 nan 0.000 0.424 193 D N 4.130 124.571 120.400 0.069 0.000 2.483 193 D HA 0.291 4.931 4.640 -0.000 0.000 0.220 193 D C 1.231 177.529 176.300 -0.004 0.000 1.173 193 D CA -0.039 53.986 54.000 0.041 0.000 0.964 193 D CB 0.920 41.705 40.800 -0.025 0.000 1.046 193 D HN 0.508 nan 8.370 nan 0.000 0.517 194 L N 2.567 123.806 121.223 0.027 0.000 2.081 194 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 194 L C 2.424 179.244 176.870 -0.083 0.000 1.080 194 L CA 1.035 55.858 54.840 -0.028 0.000 0.754 194 L CB -0.305 41.721 42.059 -0.054 0.000 0.893 194 L HN 0.331 nan 8.230 nan 0.000 0.433 195 K N 0.467 120.693 120.400 -0.289 0.000 2.097 195 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 195 K C 2.019 178.270 176.600 -0.581 0.000 1.049 195 K CA 1.420 57.167 56.287 -0.899 0.000 0.933 195 K CB -0.005 31.950 32.500 -0.908 0.000 0.717 195 K HN 0.301 nan 8.250 nan 0.000 0.442 196 A N 0.280 122.932 122.820 -0.279 0.000 2.081 196 A HA 0.034 4.354 4.320 -0.000 0.000 0.214 196 A C 1.523 179.077 177.584 -0.051 0.000 1.158 196 A CA 0.615 52.559 52.037 -0.155 0.000 0.724 196 A CB 0.130 19.058 19.000 -0.120 0.000 0.826 196 A HN 0.092 nan 8.150 nan 0.000 0.463 197 K N -0.915 119.472 120.400 -0.020 0.000 2.354 197 K HA 0.417 4.737 4.320 -0.000 0.000 0.194 197 K C -0.051 176.648 176.600 0.164 0.000 1.045 197 K CA 0.335 56.641 56.287 0.033 0.000 1.026 197 K CB 0.303 32.796 32.500 -0.012 0.000 0.866 197 K HN 0.413 nan 8.250 nan 0.000 0.530 198 L N 1.590 122.920 121.223 0.178 0.000 2.359 198 L HA 0.415 4.754 4.340 -0.000 0.000 0.256 198 L C -2.492 174.619 176.870 0.400 0.000 1.026 198 L CA -2.301 52.677 54.840 0.231 0.000 0.828 198 L CB 2.573 44.678 42.059 0.076 0.000 1.406 198 L HN -0.176 nan 8.230 nan 0.000 0.413 199 P HA 0.117 nan 4.420 nan 0.000 0.274 199 P C -0.191 177.119 177.300 0.017 0.000 1.246 199 P CA -0.241 62.981 63.100 0.204 0.000 0.795 199 P CB 0.914 32.641 31.700 0.045 0.000 1.006 200 E N 0.613 120.482 120.200 -0.552 0.000 2.097 200 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 200 E C 0.336 176.673 176.600 -0.438 0.000 1.000 200 E CA 1.295 57.006 56.400 -1.149 0.000 0.804 200 E CB -0.114 28.921 29.700 -1.108 0.000 0.740 200 E HN 0.422 nan 8.360 nan 0.000 0.454 201 R N 1.009 121.359 120.500 -0.251 0.000 2.295 201 R HA 0.319 4.659 4.340 -0.000 0.000 0.324 201 R C -0.367 175.875 176.300 -0.096 0.000 0.968 201 R CA -0.419 55.605 56.100 -0.127 0.000 0.837 201 R CB 1.679 31.914 30.300 -0.109 0.000 1.133 201 R HN -0.054 nan 8.270 nan 0.000 0.450 202 V N -0.920 118.953 119.914 -0.069 0.000 3.155 202 V HA 0.638 4.758 4.120 -0.000 0.000 0.313 202 V C -0.609 175.409 176.094 -0.127 0.000 1.162 202 V CA -1.177 61.032 62.300 -0.151 0.000 1.048 202 V CB 2.362 34.021 31.823 -0.273 0.000 1.092 202 V HN 0.615 nan 8.190 nan 0.000 0.447 203 K N 1.013 121.264 120.400 -0.247 0.000 2.345 203 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 203 K C -1.838 174.514 176.600 -0.413 0.000 0.934 203 K CA -0.364 55.815 56.287 -0.181 0.000 0.801 203 K CB 1.954 34.350 32.500 -0.172 0.000 1.137 203 K HN 0.609 nan 8.250 nan 0.000 0.424 204 F N 0.678 120.444 119.950 -0.307 0.000 2.397 204 F HA 0.642 5.169 4.527 -0.000 0.000 0.331 204 F C 1.057 176.555 175.800 -0.504 0.000 1.090 204 F CA 0.062 57.800 58.000 -0.437 0.000 1.065 204 F CB 1.967 40.859 39.000 -0.179 0.000 1.184 204 F HN 0.647 nan 8.300 nan 0.000 0.499 205 G N 1.091 109.347 108.800 -0.907 0.000 2.489 205 G HA2 0.589 4.549 3.960 -0.000 0.000 0.305 205 G HA3 0.589 4.549 3.960 -0.000 0.000 0.305 205 G C -2.204 171.962 174.900 -1.222 0.000 1.311 205 G CA -0.750 43.752 45.100 -0.997 0.000 0.813 205 G HN 0.279 nan 8.290 nan 0.000 0.480 206 F N -0.224 119.595 119.950 -0.218 0.000 2.588 206 F HA 0.855 5.382 4.527 -0.000 0.000 0.314 206 F C 0.436 176.319 175.800 0.139 0.000 1.069 206 F CA -0.801 57.184 58.000 -0.025 0.000 0.931 206 F CB 2.717 41.565 39.000 -0.254 0.000 1.260 206 F HN 0.559 nan 8.300 nan 0.000 0.465 207 S N 0.871 116.682 115.700 0.186 0.000 2.537 207 S HA 0.925 5.395 4.470 -0.000 0.000 0.270 207 S C -1.552 172.946 174.600 -0.169 0.000 1.142 207 S CA -0.267 57.895 58.200 -0.064 0.000 0.870 207 S CB 1.506 64.493 63.200 -0.355 0.000 1.112 207 S HN 1.126 nan 8.310 nan 0.000 0.466 208 A N 1.830 124.506 122.820 -0.241 0.000 2.594 208 A HA 0.966 5.286 4.320 -0.000 0.000 0.291 208 A C -0.567 176.814 177.584 -0.339 0.000 1.105 208 A CA -0.251 51.538 52.037 -0.413 0.000 0.694 208 A CB 1.441 20.058 19.000 -0.639 0.000 1.291 208 A HN 1.781 nan 8.150 nan 0.000 0.410 209 S N -0.890 114.593 115.700 -0.361 0.000 2.656 209 S HA 0.946 5.416 4.470 -0.000 0.000 0.273 209 S C -0.223 174.326 174.600 -0.084 0.000 1.168 209 S CA -0.172 57.916 58.200 -0.188 0.000 0.817 209 S CB 1.202 64.300 63.200 -0.169 0.000 1.146 209 S HN 2.373 nan 8.310 nan 0.000 0.475 210 G N -0.109 108.655 108.800 -0.059 0.000 2.682 210 G HA2 0.718 4.678 3.960 -0.000 0.000 0.290 210 G HA3 0.718 4.678 3.960 -0.000 0.000 0.290 210 G C -0.539 174.314 174.900 -0.079 0.000 1.425 210 G CA -0.118 44.960 45.100 -0.037 0.000 0.807 210 G HN 1.435 nan 8.290 nan 0.000 0.482 211 S N -1.048 114.599 115.700 -0.088 0.000 3.012 211 S HA 0.519 4.989 4.470 -0.000 0.000 0.254 211 S C 1.391 175.951 174.600 -0.067 0.000 1.030 211 S CA -0.315 57.835 58.200 -0.084 0.000 1.053 211 S CB 0.529 63.664 63.200 -0.109 0.000 1.286 211 S HN 0.657 nan 8.310 nan 0.000 0.633 212 L N 0.104 121.310 121.223 -0.028 0.000 2.102 212 L HA 0.303 4.643 4.340 -0.000 0.000 0.202 212 L C 2.008 178.936 176.870 0.095 0.000 1.076 212 L CA 1.533 56.381 54.840 0.012 0.000 0.761 212 L CB -0.740 41.338 42.059 0.030 0.000 0.921 212 L HN 0.868 nan 8.230 nan 0.000 0.444 213 G N -1.262 107.615 108.800 0.128 0.000 3.020 213 G HA2 0.155 4.115 3.960 -0.000 0.000 0.217 213 G HA3 0.155 4.115 3.960 -0.000 0.000 0.217 213 G C 0.588 175.651 174.900 0.270 0.000 1.144 213 G CA 0.401 45.664 45.100 0.273 0.000 0.760 213 G HN 0.429 nan 8.290 nan 0.000 0.548 214 G N 0.516 109.380 108.800 0.107 0.000 2.377 214 G HA2 0.640 4.600 3.960 -0.000 0.000 0.316 214 G HA3 0.640 4.600 3.960 -0.000 0.000 0.316 214 G C -0.507 174.402 174.900 0.014 0.000 1.115 214 G CA -0.601 44.551 45.100 0.086 0.000 0.952 214 G HN 0.235 nan 8.290 nan 0.000 0.441 215 R N 1.235 121.756 120.500 0.035 0.000 2.680 215 R HA 0.603 4.943 4.340 -0.000 0.000 0.269 215 R C -0.880 175.403 176.300 -0.029 0.000 1.026 215 R CA -0.896 55.163 56.100 -0.069 0.000 0.889 215 R CB 2.463 32.549 30.300 -0.355 0.000 1.241 215 R HN 0.792 nan 8.270 nan 0.000 0.463 216 Q N 0.946 120.674 119.800 -0.119 0.000 2.829 216 Q HA 0.384 4.724 4.340 -0.000 0.000 0.296 216 Q C -1.369 174.415 176.000 -0.361 0.000 0.893 216 Q CA -0.944 54.734 55.803 -0.208 0.000 0.772 216 Q CB 1.053 29.650 28.738 -0.236 0.000 1.489 216 Q HN 0.479 nan 8.270 nan 0.000 0.420 217 I N 1.786 122.189 120.570 -0.279 0.000 2.416 217 I HA 0.237 4.407 4.170 -0.000 0.000 0.288 217 I C -0.753 175.178 176.117 -0.310 0.000 1.051 217 I CA -0.316 60.860 61.300 -0.207 0.000 1.375 217 I CB 0.384 38.336 38.000 -0.080 0.000 1.407 217 I HN 0.518 nan 8.210 nan 0.000 0.516 218 H N 6.695 125.754 119.070 -0.019 0.000 2.762 218 H HA 0.536 5.092 4.556 -0.000 0.000 0.310 218 H C -0.894 174.408 175.328 -0.044 0.000 1.004 218 H CA -0.469 55.553 56.048 -0.043 0.000 1.267 218 H CB 0.963 30.683 29.762 -0.069 0.000 1.437 218 H HN 0.378 nan 8.280 nan 0.000 0.498 219 L N 3.854 125.125 121.223 0.080 0.000 2.346 219 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 219 L C -0.509 176.375 176.870 0.023 0.000 1.006 219 L CA -0.966 53.901 54.840 0.045 0.000 0.817 219 L CB 1.920 44.019 42.059 0.068 0.000 1.272 219 L HN 0.536 nan 8.230 nan 0.000 0.421 220 I N 3.190 123.707 120.570 -0.089 0.000 2.337 220 I HA 0.283 4.453 4.170 -0.000 0.000 0.285 220 I C 1.018 177.174 176.117 0.064 0.000 1.041 220 I CA -0.040 61.142 61.300 -0.198 0.000 1.199 220 I CB 1.233 38.847 38.000 -0.643 0.000 1.370 220 I HN 0.717 nan 8.210 nan 0.000 0.470 221 R N 3.140 123.750 120.500 0.184 0.000 2.055 221 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 221 R C 0.583 177.137 176.300 0.423 0.000 1.135 221 R CA 0.928 57.192 56.100 0.274 0.000 0.959 221 R CB 0.149 30.551 30.300 0.171 0.000 0.854 221 R HN 0.754 nan 8.270 nan 0.000 0.431 222 S N -2.081 113.866 115.700 0.411 0.000 2.671 222 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 222 S C -1.991 173.002 174.600 0.655 0.000 1.165 222 S CA -0.973 57.480 58.200 0.421 0.000 0.822 222 S CB 2.284 65.625 63.200 0.236 0.000 1.150 222 S HN 0.326 nan 8.310 nan 0.000 0.479 223 W N 1.595 123.153 121.300 0.429 0.000 4.199 223 W HA 0.560 5.220 4.660 -0.000 0.000 0.288 223 W C -1.659 175.130 176.519 0.450 0.000 1.244 223 W CA -0.285 57.394 57.345 0.557 0.000 1.309 223 W CB 0.884 30.832 29.460 0.813 0.000 1.199 223 W HN 1.201 nan 8.180 nan 0.000 0.485 224 S N 4.704 120.583 115.700 0.298 0.000 2.536 224 S HA 0.904 5.374 4.470 -0.000 0.000 0.298 224 S C -1.435 172.997 174.600 -0.280 0.000 1.083 224 S CA -0.602 57.519 58.200 -0.132 0.000 0.995 224 S CB 2.663 65.821 63.200 -0.069 0.000 1.058 224 S HN 0.797 nan 8.310 nan 0.000 0.488 225 F N 0.625 119.994 119.950 -0.968 0.000 2.608 225 F HA 0.674 5.201 4.527 -0.000 0.000 0.309 225 F C -1.417 173.895 175.800 -0.813 0.000 1.103 225 F CA -0.080 57.355 58.000 -0.942 0.000 0.954 225 F CB 2.087 40.179 39.000 -1.513 0.000 1.267 225 F HN 0.714 nan 8.300 nan 0.000 0.444 226 T N 3.640 117.472 114.554 -1.202 0.000 3.143 226 T HA 0.515 4.865 4.350 -0.000 0.000 0.312 226 T C -1.335 172.879 174.700 -0.810 0.000 0.986 226 T CA -0.747 60.885 62.100 -0.779 0.000 1.024 226 T CB 1.238 69.868 68.868 -0.398 0.000 1.030 226 T HN 0.732 nan 8.240 nan 0.000 0.448 227 S N 2.069 117.438 115.700 -0.553 0.000 2.536 227 S HA 0.900 5.370 4.470 -0.000 0.000 0.298 227 S C -0.723 173.865 174.600 -0.019 0.000 1.083 227 S CA -0.707 57.373 58.200 -0.199 0.000 0.995 227 S CB 2.146 65.340 63.200 -0.010 0.000 1.058 227 S HN 0.477 nan 8.310 nan 0.000 0.488 228 T N 2.447 117.034 114.554 0.055 0.000 2.971 228 T HA 0.549 4.899 4.350 -0.000 0.000 0.304 228 T C -1.514 173.249 174.700 0.106 0.000 1.038 228 T CA -0.473 61.663 62.100 0.060 0.000 1.007 228 T CB 1.258 70.138 68.868 0.021 0.000 1.055 228 T HN 0.748 nan 8.240 nan 0.000 0.451 229 L N 4.389 125.675 121.223 0.106 0.000 2.341 229 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 229 L C -0.904 176.019 176.870 0.088 0.000 1.005 229 L CA -0.625 54.288 54.840 0.122 0.000 0.818 229 L CB 0.922 43.065 42.059 0.140 0.000 1.259 229 L HN 0.661 nan 8.230 nan 0.000 0.418 230 I N 5.180 125.800 120.570 0.084 0.000 2.452 230 I HA 0.221 4.391 4.170 -0.000 0.000 0.287 230 I C 0.739 176.895 176.117 0.065 0.000 1.079 230 I CA 0.086 61.423 61.300 0.063 0.000 1.387 230 I CB 0.835 38.867 38.000 0.054 0.000 1.404 230 I HN 0.857 nan 8.210 nan 0.000 0.522 231 T N 1.857 116.442 114.554 0.052 0.000 2.765 231 T HA 0.712 5.062 4.350 -0.000 0.000 0.251 231 T C 0.168 174.892 174.700 0.039 0.000 1.027 231 T CA -0.331 61.798 62.100 0.049 0.000 1.030 231 T CB 1.538 70.431 68.868 0.042 0.000 1.935 231 T HN 0.603 nan 8.240 nan 0.000 0.563 232 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 68.885 68.868 0.028 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658