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 1v6m_1_F 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 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.050 52.037 0.023 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 E N 1.684 121.905 120.200 0.036 0.000 2.141 2 E HA 0.605 4.955 4.350 -0.000 0.000 0.259 2 E C -0.834 175.793 176.600 0.045 0.000 0.883 2 E CA -0.162 56.262 56.400 0.041 0.000 0.744 2 E CB 1.100 30.831 29.700 0.050 0.000 1.150 2 E HN 0.402 nan 8.360 nan 0.000 0.420 3 T N 3.155 117.727 114.554 0.031 0.000 2.824 3 T HA 0.397 4.747 4.350 -0.000 0.000 0.282 3 T C -0.827 173.889 174.700 0.027 0.000 0.993 3 T CA -0.527 61.584 62.100 0.018 0.000 0.967 3 T CB 1.455 70.317 68.868 -0.011 0.000 0.960 3 T HN 0.212 nan 8.240 nan 0.000 0.441 4 V N 3.618 123.554 119.914 0.037 0.000 2.448 4 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 4 V C -0.296 175.788 176.094 -0.018 0.000 1.025 4 V CA -0.758 61.583 62.300 0.068 0.000 0.859 4 V CB 1.560 33.482 31.823 0.165 0.000 0.988 4 V HN 1.076 nan 8.190 nan 0.000 0.431 5 S N 4.627 120.290 115.700 -0.062 0.000 2.566 5 S HA 0.872 5.342 4.470 -0.000 0.000 0.273 5 S C -1.040 173.436 174.600 -0.208 0.000 1.157 5 S CA -0.757 57.307 58.200 -0.227 0.000 0.938 5 S CB 1.717 64.791 63.200 -0.209 0.000 1.087 5 S HN 0.811 nan 8.310 nan 0.000 0.474 6 F N -0.080 119.690 119.950 -0.301 0.000 2.650 6 F HA 0.925 5.452 4.527 -0.000 0.000 0.320 6 F C -0.817 174.699 175.800 -0.474 0.000 1.091 6 F CA -1.210 56.520 58.000 -0.449 0.000 0.962 6 F CB 1.307 39.928 39.000 -0.632 0.000 1.363 6 F HN 0.700 nan 8.300 nan 0.000 0.482 7 N N 0.251 118.765 118.700 -0.310 0.000 2.578 7 N HA 0.500 5.240 4.740 -0.000 0.000 0.282 7 N C -2.400 172.866 175.510 -0.407 0.000 1.119 7 N CA -0.354 52.546 53.050 -0.249 0.000 0.948 7 N CB 1.149 39.534 38.487 -0.170 0.000 1.546 7 N HN 0.610 nan 8.380 nan 0.000 0.525 8 F N 2.161 122.143 119.950 0.053 0.000 2.449 8 F HA 0.472 4.998 4.527 -0.000 0.000 0.342 8 F C 1.168 176.852 175.800 -0.194 0.000 1.127 8 F CA -0.845 57.065 58.000 -0.151 0.000 0.975 8 F CB 1.795 40.575 39.000 -0.367 0.000 1.146 8 F HN 0.465 nan 8.300 nan 0.000 0.444 9 N N 0.844 119.525 118.700 -0.033 0.000 2.254 9 N HA 0.071 4.811 4.740 -0.000 0.000 0.190 9 N C -0.518 174.940 175.510 -0.087 0.000 1.107 9 N CA 0.287 53.320 53.050 -0.027 0.000 0.869 9 N CB 0.634 39.118 38.487 -0.004 0.000 0.983 9 N HN 0.635 nan 8.380 nan 0.000 0.487 10 S N -0.918 114.648 115.700 -0.222 0.000 2.595 10 S HA 0.606 5.075 4.470 -0.000 0.000 0.270 10 S C -1.353 173.021 174.600 -0.377 0.000 1.145 10 S CA -0.892 57.192 58.200 -0.194 0.000 0.825 10 S CB 1.188 64.386 63.200 -0.003 0.000 1.107 10 S HN -0.038 nan 8.310 nan 0.000 0.461 11 F N 1.284 121.317 119.950 0.139 0.000 2.563 11 F HA 0.800 5.327 4.527 -0.000 0.000 0.316 11 F C 0.479 176.353 175.800 0.123 0.000 1.076 11 F CA -0.477 57.590 58.000 0.112 0.000 0.921 11 F CB 2.478 41.499 39.000 0.035 0.000 1.209 11 F HN 0.839 nan 8.300 nan 0.000 0.462 12 S N 0.148 116.029 115.700 0.302 0.000 2.526 12 S HA 0.531 5.001 4.470 -0.000 0.000 0.293 12 S C -0.962 173.752 174.600 0.191 0.000 1.092 12 S CA -1.066 57.256 58.200 0.203 0.000 0.980 12 S CB 1.514 64.799 63.200 0.143 0.000 1.048 12 S HN 0.638 nan 8.310 nan 0.000 0.483 13 E N 0.595 120.855 120.200 0.099 0.000 2.413 13 E HA 0.403 4.753 4.350 -0.000 0.000 0.263 13 E C 1.133 177.738 176.600 0.008 0.000 1.015 13 E CA 0.761 57.153 56.400 -0.014 0.000 0.916 13 E CB 0.296 29.941 29.700 -0.093 0.000 0.947 13 E HN 1.200 nan 8.360 nan 0.000 0.440 14 G N 3.252 112.042 108.800 -0.016 0.000 2.175 14 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 14 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 14 G C 0.096 175.034 174.900 0.064 0.000 0.982 14 G CA 0.174 45.281 45.100 0.011 0.000 0.641 14 G HN 0.669 nan 8.290 nan 0.000 0.527 15 N N 1.427 120.202 118.700 0.124 0.000 2.420 15 N HA 0.364 5.104 4.740 -0.000 0.000 0.262 15 N C -0.442 175.138 175.510 0.116 0.000 1.144 15 N CA -1.127 52.007 53.050 0.140 0.000 0.952 15 N CB 1.139 39.749 38.487 0.205 0.000 1.081 15 N HN 0.077 nan 8.380 nan 0.000 0.480 16 P HA -0.060 nan 4.420 nan 0.000 0.239 16 P C 0.403 177.690 177.300 -0.020 0.000 1.184 16 P CA 0.534 63.650 63.100 0.027 0.000 0.760 16 P CB 0.209 31.916 31.700 0.010 0.000 0.884 17 A N -0.397 122.431 122.820 0.013 0.000 2.178 17 A HA 0.187 4.507 4.320 -0.000 0.000 0.211 17 A C 1.172 178.652 177.584 -0.174 0.000 1.157 17 A CA 0.218 52.202 52.037 -0.087 0.000 0.780 17 A CB -0.392 18.707 19.000 0.165 0.000 0.828 17 A HN 0.183 nan 8.150 nan 0.000 0.476 18 I N 0.512 121.040 120.570 -0.071 0.000 2.436 18 I HA 0.235 4.404 4.170 -0.000 0.000 0.289 18 I C -0.868 175.208 176.117 -0.067 0.000 1.010 18 I CA -0.467 60.743 61.300 -0.150 0.000 1.098 18 I CB 1.883 39.751 38.000 -0.220 0.000 1.266 18 I HN 0.140 nan 8.210 nan 0.000 0.434 19 N N 5.195 123.803 118.700 -0.153 0.000 2.443 19 N HA 0.586 5.326 4.740 -0.000 0.000 0.295 19 N C -1.435 174.009 175.510 -0.109 0.000 1.076 19 N CA -0.582 52.458 53.050 -0.017 0.000 0.919 19 N CB 1.592 40.047 38.487 -0.054 0.000 1.176 19 N HN 0.247 nan 8.380 nan 0.000 0.487 20 F N 0.998 120.907 119.950 -0.067 0.000 2.480 20 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 20 F C 0.229 175.996 175.800 -0.054 0.000 1.091 20 F CA -0.572 57.388 58.000 -0.066 0.000 0.972 20 F CB 1.632 40.591 39.000 -0.067 0.000 1.150 20 F HN 0.185 nan 8.300 nan 0.000 0.467 21 Q N 1.047 120.912 119.800 0.107 0.000 2.331 21 Q HA 0.598 4.938 4.340 -0.000 0.000 0.272 21 Q C 0.122 176.140 176.000 0.029 0.000 1.062 21 Q CA -0.628 55.203 55.803 0.047 0.000 0.806 21 Q CB 2.742 31.486 28.738 0.011 0.000 1.312 21 Q HN 0.969 nan 8.270 nan 0.000 0.431 22 G N 2.142 110.949 108.800 0.011 0.000 2.553 22 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 22 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 22 G C -0.249 174.652 174.900 0.001 0.000 1.277 22 G CA -0.102 44.992 45.100 -0.009 0.000 0.910 22 G HN 0.736 nan 8.290 nan 0.000 0.576 23 D N 0.600 120.990 120.400 -0.017 0.000 2.379 23 D HA 0.162 4.802 4.640 -0.000 0.000 0.243 23 D C 1.610 177.914 176.300 0.008 0.000 1.088 23 D CA 0.769 54.760 54.000 -0.014 0.000 0.925 23 D CB -0.495 40.286 40.800 -0.032 0.000 0.888 23 D HN 0.559 nan 8.370 nan 0.000 0.529 24 V N 0.294 120.237 119.914 0.048 0.000 3.032 24 V HA 0.175 4.294 4.120 -0.000 0.000 0.307 24 V C 0.931 177.085 176.094 0.100 0.000 1.097 24 V CA 0.203 62.571 62.300 0.113 0.000 1.191 24 V CB 0.973 32.968 31.823 0.286 0.000 0.964 24 V HN 0.210 nan 8.190 nan 0.000 0.494 25 T N 2.375 116.994 114.554 0.107 0.000 3.435 25 T HA 0.389 4.739 4.350 -0.000 0.000 0.344 25 T C -1.228 173.519 174.700 0.078 0.000 1.211 25 T CA -0.462 61.664 62.100 0.043 0.000 1.104 25 T CB 1.265 70.138 68.868 0.009 0.000 1.196 25 T HN 0.450 nan 8.240 nan 0.000 0.471 26 V N 6.572 126.526 119.914 0.066 0.000 2.461 26 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 26 V C 0.746 176.880 176.094 0.067 0.000 1.047 26 V CA -0.537 61.827 62.300 0.106 0.000 0.955 26 V CB 0.838 32.740 31.823 0.133 0.000 0.988 26 V HN 0.790 nan 8.190 nan 0.000 0.471 27 L N 3.367 124.637 121.223 0.079 0.000 2.479 27 L HA 0.278 4.617 4.340 -0.000 0.000 0.249 27 L C 1.746 178.655 176.870 0.065 0.000 1.178 27 L CA -0.210 54.667 54.840 0.061 0.000 0.811 27 L CB 0.512 42.608 42.059 0.060 0.000 1.187 27 L HN 0.665 nan 8.230 nan 0.000 0.480 28 S N 0.157 115.886 115.700 0.049 0.000 2.368 28 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 28 S C 1.276 175.911 174.600 0.057 0.000 1.030 28 S CA 1.793 60.021 58.200 0.046 0.000 0.999 28 S CB -0.646 62.574 63.200 0.034 0.000 0.844 28 S HN 0.844 nan 8.310 nan 0.000 0.459 29 N N 0.540 119.277 118.700 0.061 0.000 2.501 29 N HA 0.177 4.917 4.740 -0.000 0.000 0.195 29 N C 0.979 176.543 175.510 0.091 0.000 1.213 29 N CA 0.452 53.542 53.050 0.067 0.000 0.864 29 N CB -0.014 38.508 38.487 0.059 0.000 0.999 29 N HN 0.420 nan 8.380 nan 0.000 0.454 30 G N -0.003 108.867 108.800 0.116 0.000 2.159 30 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 30 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 30 G C -0.365 174.692 174.900 0.262 0.000 0.977 30 G CA -0.206 44.995 45.100 0.167 0.000 0.652 30 G HN 0.449 nan 8.290 nan 0.000 0.531 31 N N -0.145 118.682 118.700 0.211 0.000 2.476 31 N HA 0.669 5.409 4.740 -0.000 0.000 0.275 31 N C 0.278 175.888 175.510 0.167 0.000 1.190 31 N CA -0.345 52.844 53.050 0.232 0.000 0.977 31 N CB 0.937 39.507 38.487 0.139 0.000 1.200 31 N HN 0.257 nan 8.380 nan 0.000 0.515 32 I N 0.797 121.396 120.570 0.048 0.000 2.377 32 I HA 0.202 4.372 4.170 -0.000 0.000 0.293 32 I C 0.254 176.341 176.117 -0.050 0.000 0.987 32 I CA -0.558 60.697 61.300 -0.075 0.000 1.185 32 I CB 1.504 39.264 38.000 -0.401 0.000 1.341 32 I HN 0.231 nan 8.210 nan 0.000 0.455 33 Q N 6.027 125.826 119.800 -0.002 0.000 2.347 33 Q HA 0.373 4.713 4.340 -0.000 0.000 0.262 33 Q C 0.022 176.022 176.000 -0.000 0.000 0.980 33 Q CA -0.516 55.292 55.803 0.009 0.000 0.867 33 Q CB 1.568 30.322 28.738 0.027 0.000 1.242 33 Q HN 0.755 nan 8.270 nan 0.000 0.453 34 L N 2.132 123.343 121.223 -0.020 0.000 2.156 34 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 34 L C 1.074 177.915 176.870 -0.048 0.000 1.095 34 L CA 0.892 55.697 54.840 -0.059 0.000 0.770 34 L CB -0.168 41.811 42.059 -0.132 0.000 0.914 34 L HN 0.653 nan 8.230 nan 0.000 0.439 35 T N -3.320 111.234 114.554 0.000 0.000 2.950 35 T HA 0.294 4.644 4.350 -0.000 0.000 0.288 35 T C -0.317 174.383 174.700 0.000 0.000 1.035 35 T CA -0.792 61.303 62.100 -0.009 0.000 1.028 35 T CB 2.171 71.049 68.868 0.016 0.000 1.109 35 T HN -0.092 nan 8.240 nan 0.000 0.514 36 N N 1.065 119.750 118.700 -0.026 0.000 2.424 36 N HA 0.188 4.928 4.740 -0.000 0.000 0.271 36 N C 0.456 175.930 175.510 -0.059 0.000 0.985 36 N CA -0.674 52.356 53.050 -0.033 0.000 0.921 36 N CB 1.152 39.618 38.487 -0.035 0.000 1.149 36 N HN 0.387 nan 8.380 nan 0.000 0.492 37 L N 3.137 124.322 121.223 -0.063 0.000 2.141 37 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 37 L C 1.552 178.339 176.870 -0.138 0.000 1.094 37 L CA 1.111 55.880 54.840 -0.118 0.000 0.763 37 L CB -0.796 41.216 42.059 -0.077 0.000 0.908 37 L HN 0.590 nan 8.230 nan 0.000 0.437 38 N N -0.388 118.271 118.700 -0.069 0.000 2.398 38 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 38 N C 0.345 175.828 175.510 -0.045 0.000 1.122 38 N CA 0.283 53.309 53.050 -0.040 0.000 0.866 38 N CB 0.502 38.982 38.487 -0.010 0.000 0.970 38 N HN 0.383 nan 8.380 nan 0.000 0.462 39 K N 0.430 120.789 120.400 -0.068 0.000 2.156 39 K HA 0.429 4.749 4.320 -0.000 0.000 0.250 39 K C -0.474 176.082 176.600 -0.074 0.000 0.955 39 K CA -0.636 55.617 56.287 -0.057 0.000 0.855 39 K CB 2.576 35.046 32.500 -0.050 0.000 1.101 39 K HN -0.282 nan 8.250 nan 0.000 0.434 40 V N 2.626 122.510 119.914 -0.050 0.000 2.509 40 V HA 0.081 4.201 4.120 -0.000 0.000 0.284 40 V C 0.164 176.227 176.094 -0.051 0.000 1.047 40 V CA -0.420 61.852 62.300 -0.047 0.000 0.952 40 V CB 0.702 32.512 31.823 -0.023 0.000 0.988 40 V HN 0.919 nan 8.190 nan 0.000 0.469 41 N N 2.065 120.730 118.700 -0.059 0.000 2.714 41 N HA -0.172 4.567 4.740 -0.000 0.000 0.253 41 N C 0.121 175.591 175.510 -0.067 0.000 1.024 41 N CA 0.460 53.475 53.050 -0.059 0.000 0.726 41 N CB -0.344 38.117 38.487 -0.044 0.000 0.908 41 N HN 0.647 nan 8.380 nan 0.000 0.542 42 S N 0.520 116.173 115.700 -0.078 0.000 2.531 42 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 42 S C 0.036 174.576 174.600 -0.099 0.000 1.305 42 S CA -0.362 57.790 58.200 -0.079 0.000 1.058 42 S CB 0.810 63.964 63.200 -0.077 0.000 0.899 42 S HN 0.201 nan 8.310 nan 0.000 0.493 43 V N 4.275 124.131 119.914 -0.096 0.000 2.525 43 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 43 V C 0.462 176.493 176.094 -0.105 0.000 1.034 43 V CA -0.487 61.740 62.300 -0.122 0.000 0.863 43 V CB 1.698 33.450 31.823 -0.119 0.000 0.999 43 V HN 0.983 nan 8.190 nan 0.000 0.423 44 G N 4.649 113.373 108.800 -0.128 0.000 2.643 44 G HA2 0.760 4.720 3.960 -0.000 0.000 0.305 44 G HA3 0.760 4.720 3.960 -0.000 0.000 0.305 44 G C -1.042 173.797 174.900 -0.102 0.000 1.387 44 G CA -0.747 44.299 45.100 -0.090 0.000 0.982 44 G HN 0.568 nan 8.290 nan 0.000 0.501 45 R N 0.596 121.058 120.500 -0.063 0.000 2.744 45 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 45 R C -1.612 174.639 176.300 -0.081 0.000 0.977 45 R CA -0.967 55.112 56.100 -0.034 0.000 0.906 45 R CB 2.960 33.275 30.300 0.024 0.000 1.197 45 R HN 0.432 nan 8.270 nan 0.000 0.463 46 V N 4.559 124.397 119.914 -0.125 0.000 2.588 46 V HA 0.603 4.723 4.120 -0.000 0.000 0.304 46 V C -1.385 174.559 176.094 -0.251 0.000 1.042 46 V CA -0.631 61.481 62.300 -0.314 0.000 0.877 46 V CB 1.662 33.204 31.823 -0.469 0.000 0.996 46 V HN 0.601 nan 8.190 nan 0.000 0.425 47 L N 5.907 126.982 121.223 -0.247 0.000 2.354 47 L HA 0.530 4.870 4.340 -0.000 0.000 0.264 47 L C -1.128 175.711 176.870 -0.051 0.000 1.008 47 L CA -1.001 53.738 54.840 -0.169 0.000 0.819 47 L CB 2.111 44.061 42.059 -0.182 0.000 1.339 47 L HN 0.736 nan 8.230 nan 0.000 0.420 48 Y N 1.178 121.460 120.300 -0.030 0.000 2.465 48 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 48 Y C 1.028 176.850 175.900 -0.130 0.000 1.102 48 Y CA 0.013 58.022 58.100 -0.151 0.000 1.358 48 Y CB 1.577 39.852 38.460 -0.308 0.000 1.213 48 Y HN 0.712 nan 8.280 nan 0.000 0.525 49 A N 6.694 129.138 122.820 -0.627 0.000 1.972 49 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 49 A C 1.256 178.593 177.584 -0.411 0.000 1.169 49 A CA 1.038 52.813 52.037 -0.438 0.000 0.635 49 A CB -0.450 18.347 19.000 -0.339 0.000 0.810 49 A HN 0.795 nan 8.150 nan 0.000 0.446 50 M N 1.697 120.905 119.600 -0.655 0.000 2.180 50 M HA 0.266 4.746 4.480 -0.000 0.000 0.358 50 M C -2.464 173.819 176.300 -0.029 0.000 1.233 50 M CA -2.354 52.788 55.300 -0.263 0.000 1.114 50 M CB 1.262 33.765 32.600 -0.160 0.000 1.594 50 M HN 0.007 nan 8.290 nan 0.000 0.467 51 P HA 0.142 nan 4.420 nan 0.000 0.271 51 P C -1.241 176.125 177.300 0.111 0.000 1.216 51 P CA -0.264 62.858 63.100 0.038 0.000 0.776 51 P CB 0.780 32.474 31.700 -0.009 0.000 0.881 52 V N 4.174 124.190 119.914 0.170 0.000 2.483 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 52 V C 0.916 177.100 176.094 0.150 0.000 1.035 52 V CA -0.785 61.648 62.300 0.223 0.000 0.896 52 V CB 1.660 33.719 31.823 0.393 0.000 0.986 52 V HN 0.546 nan 8.190 nan 0.000 0.447 53 R N 4.540 125.107 120.500 0.112 0.000 2.235 53 R HA 0.313 4.653 4.340 -0.000 0.000 0.338 53 R C 0.863 177.228 176.300 0.108 0.000 1.087 53 R CA -0.271 55.847 56.100 0.030 0.000 0.948 53 R CB 0.516 30.806 30.300 -0.017 0.000 1.099 53 R HN 0.893 nan 8.270 nan 0.000 0.483 54 I N 2.268 122.922 120.570 0.140 0.000 2.761 54 I HA 0.181 4.350 4.170 -0.000 0.000 0.261 54 I C 0.133 176.490 176.117 0.400 0.000 1.198 54 I CA -0.056 61.431 61.300 0.311 0.000 1.482 54 I CB -0.101 38.123 38.000 0.374 0.000 1.100 54 I HN 0.397 nan 8.210 nan 0.000 0.445 55 W N 0.576 121.944 121.300 0.113 0.000 3.248 55 W HA 0.621 5.281 4.660 -0.000 0.000 0.311 55 W C -1.460 175.103 176.519 0.074 0.000 1.258 55 W CA -1.306 56.098 57.345 0.098 0.000 1.191 55 W CB 0.571 30.086 29.460 0.092 0.000 1.389 55 W HN -0.198 nan 8.180 nan 0.000 0.561 56 S N 0.888 116.741 115.700 0.254 0.000 2.489 56 S HA 0.377 4.847 4.470 -0.000 0.000 0.291 56 S C 0.983 175.738 174.600 0.258 0.000 1.151 56 S CA 0.226 58.483 58.200 0.095 0.000 1.082 56 S CB 1.527 64.783 63.200 0.093 0.000 1.019 56 S HN 0.548 nan 8.310 nan 0.000 0.492 57 S N 4.148 119.914 115.700 0.111 0.000 2.470 57 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 57 S C 1.846 176.537 174.600 0.152 0.000 1.006 57 S CA 0.402 58.745 58.200 0.239 0.000 0.934 57 S CB -0.478 62.803 63.200 0.134 0.000 0.778 57 S HN 0.856 nan 8.310 nan 0.000 0.517 58 A N 2.636 125.512 122.820 0.093 0.000 1.840 58 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 58 A C 2.489 180.122 177.584 0.082 0.000 1.198 58 A CA 1.944 54.023 52.037 0.070 0.000 0.608 58 A CB -1.476 17.551 19.000 0.045 0.000 0.839 58 A HN 0.693 nan 8.150 nan 0.000 0.443 59 T N -4.339 110.271 114.554 0.093 0.000 3.107 59 T HA 0.393 4.743 4.350 -0.000 0.000 0.249 59 T C 1.485 176.254 174.700 0.114 0.000 1.096 59 T CA 1.096 63.249 62.100 0.090 0.000 1.012 59 T CB 0.097 69.014 68.868 0.081 0.000 0.977 59 T HN 1.723 nan 8.240 nan 0.000 0.527 60 G N 1.776 110.675 108.800 0.165 0.000 2.228 60 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.270 60 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.270 60 G C 0.052 175.066 174.900 0.190 0.000 0.976 60 G CA 0.330 45.542 45.100 0.186 0.000 0.636 60 G HN 0.697 nan 8.290 nan 0.000 0.542 61 N N -0.339 118.470 118.700 0.182 0.000 2.454 61 N HA 0.378 5.118 4.740 -0.000 0.000 0.254 61 N C -0.012 175.652 175.510 0.257 0.000 1.228 61 N CA -0.011 53.143 53.050 0.173 0.000 0.900 61 N CB 1.142 39.711 38.487 0.137 0.000 1.089 61 N HN 0.107 nan 8.380 nan 0.000 0.449 62 V N 1.355 121.403 119.914 0.223 0.000 2.630 62 V HA 0.549 4.669 4.120 -0.000 0.000 0.305 62 V C 0.277 176.539 176.094 0.281 0.000 1.046 62 V CA -0.779 61.699 62.300 0.297 0.000 0.934 62 V CB 1.527 33.499 31.823 0.248 0.000 1.003 62 V HN 0.764 nan 8.190 nan 0.000 0.451 63 A N 3.183 126.209 122.820 0.343 0.000 2.304 63 A HA 0.731 5.051 4.320 -0.000 0.000 0.271 63 A C 0.247 178.049 177.584 0.363 0.000 1.091 63 A CA -0.220 52.005 52.037 0.312 0.000 0.812 63 A CB 0.597 19.799 19.000 0.336 0.000 1.056 63 A HN 0.746 nan 8.150 nan 0.000 0.489 64 S N -0.344 115.500 115.700 0.241 0.000 2.578 64 S HA 0.808 5.278 4.470 -0.000 0.000 0.301 64 S C -0.967 173.744 174.600 0.186 0.000 1.091 64 S CA -0.265 58.024 58.200 0.148 0.000 1.032 64 S CB 0.921 64.126 63.200 0.008 0.000 1.064 64 S HN 0.888 nan 8.310 nan 0.000 0.508 65 F N 0.762 120.777 119.950 0.109 0.000 2.608 65 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 65 F C -1.764 173.954 175.800 -0.137 0.000 1.103 65 F CA -1.450 56.473 58.000 -0.128 0.000 0.954 65 F CB 0.738 39.614 39.000 -0.206 0.000 1.267 65 F HN 0.363 nan 8.300 nan 0.000 0.444 66 L N 2.882 124.094 121.223 -0.019 0.000 2.343 66 L HA 0.816 5.156 4.340 -0.000 0.000 0.278 66 L C -0.784 176.025 176.870 -0.102 0.000 0.996 66 L CA 0.140 54.967 54.840 -0.021 0.000 0.831 66 L CB 1.571 43.578 42.059 -0.087 0.000 1.232 66 L HN 1.031 nan 8.230 nan 0.000 0.413 67 T N 2.845 117.453 114.554 0.090 0.000 2.903 67 T HA 0.858 5.208 4.350 -0.000 0.000 0.299 67 T C -1.083 173.710 174.700 0.155 0.000 1.093 67 T CA 0.035 62.230 62.100 0.159 0.000 1.002 67 T CB 1.240 70.392 68.868 0.474 0.000 1.127 67 T HN 0.882 nan 8.240 nan 0.000 0.488 68 S N 2.438 118.273 115.700 0.226 0.000 2.588 68 S HA 0.946 5.416 4.470 -0.000 0.000 0.275 68 S C -1.394 173.423 174.600 0.361 0.000 1.130 68 S CA -0.836 57.406 58.200 0.070 0.000 0.855 68 S CB 1.669 64.883 63.200 0.023 0.000 1.116 68 S HN 1.083 nan 8.310 nan 0.000 0.472 69 F N -1.415 118.663 119.950 0.213 0.000 2.708 69 F HA 0.759 5.286 4.527 -0.000 0.000 0.309 69 F C -0.934 174.912 175.800 0.077 0.000 1.120 69 F CA -0.818 57.323 58.000 0.235 0.000 0.978 69 F CB 0.793 39.965 39.000 0.285 0.000 1.283 69 F HN 0.800 nan 8.300 nan 0.000 0.439 70 S N 2.326 118.216 115.700 0.317 0.000 2.472 70 S HA 0.919 5.389 4.470 -0.000 0.000 0.303 70 S C -1.040 173.662 174.600 0.170 0.000 1.099 70 S CA -0.488 57.782 58.200 0.118 0.000 1.077 70 S CB 1.854 65.087 63.200 0.055 0.000 1.031 70 S HN 1.328 nan 8.310 nan 0.000 0.487 71 F N -0.660 119.298 119.950 0.013 0.000 2.692 71 F HA 0.906 5.433 4.527 -0.000 0.000 0.320 71 F C -0.868 174.921 175.800 -0.019 0.000 1.123 71 F CA -1.091 56.871 58.000 -0.063 0.000 0.961 71 F CB 1.239 40.133 39.000 -0.176 0.000 1.383 71 F HN 0.816 nan 8.300 nan 0.000 0.483 72 E N 1.446 121.910 120.200 0.439 0.000 2.375 72 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 72 E C -2.160 174.597 176.600 0.262 0.000 0.972 72 E CA -0.907 55.655 56.400 0.270 0.000 0.782 72 E CB 2.268 32.026 29.700 0.097 0.000 1.229 72 E HN 0.845 nan 8.360 nan 0.000 0.439 73 M N 3.238 122.958 119.600 0.199 0.000 2.326 73 M HA 0.426 4.906 4.480 -0.000 0.000 0.306 73 M C -0.848 175.457 176.300 0.009 0.000 1.054 73 M CA -0.724 54.608 55.300 0.053 0.000 0.922 73 M CB 2.316 34.958 32.600 0.070 0.000 1.632 73 M HN 0.275 nan 8.290 nan 0.000 0.436 74 K N 1.944 122.319 120.400 -0.042 0.000 2.376 74 K HA 0.356 4.676 4.320 -0.000 0.000 0.257 74 K C -1.323 175.256 176.600 -0.035 0.000 0.939 74 K CA -0.699 55.574 56.287 -0.022 0.000 0.809 74 K CB 1.537 34.033 32.500 -0.008 0.000 1.121 74 K HN 0.540 nan 8.250 nan 0.000 0.425 75 D N 2.828 123.221 120.400 -0.011 0.000 2.368 75 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 75 D C 0.078 176.391 176.300 0.021 0.000 1.169 75 D CA 0.244 54.247 54.000 0.006 0.000 0.906 75 D CB 0.584 41.394 40.800 0.017 0.000 1.187 75 D HN 0.488 nan 8.370 nan 0.000 0.435 76 I N -3.001 117.600 120.570 0.052 0.000 2.582 76 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 76 I C -0.496 175.688 176.117 0.112 0.000 1.066 76 I CA -1.174 60.174 61.300 0.079 0.000 1.053 76 I CB 1.921 39.976 38.000 0.091 0.000 1.241 76 I HN -0.088 nan 8.210 nan 0.000 0.421 77 K N 4.326 124.772 120.400 0.078 0.000 2.484 77 K HA 0.096 4.415 4.320 -0.000 0.000 0.280 77 K C -0.669 175.948 176.600 0.028 0.000 1.013 77 K CA 0.257 56.569 56.287 0.041 0.000 1.029 77 K CB 0.378 32.888 32.500 0.017 0.000 0.902 77 K HN 0.664 nan 8.250 nan 0.000 0.481 78 D N 2.804 123.144 120.400 -0.100 0.000 2.740 78 D HA 0.051 4.691 4.640 -0.000 0.000 0.301 78 D C -0.465 175.793 176.300 -0.071 0.000 1.408 78 D CA -0.280 53.683 54.000 -0.061 0.000 0.808 78 D CB -0.125 40.623 40.800 -0.088 0.000 1.128 78 D HN 0.293 nan 8.370 nan 0.000 0.465 79 Y N 1.081 121.384 120.300 0.004 0.000 2.281 79 Y HA 0.277 4.827 4.550 -0.000 0.000 0.337 79 Y C 0.955 176.862 175.900 0.012 0.000 1.304 79 Y CA -0.134 57.968 58.100 0.004 0.000 1.465 79 Y CB 0.645 39.104 38.460 -0.002 0.000 1.350 79 Y HN -0.212 nan 8.280 nan 0.000 0.575 80 D N 1.703 122.228 120.400 0.208 0.000 2.177 80 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 80 D C -2.567 173.806 176.300 0.121 0.000 1.063 80 D CA -1.891 52.196 54.000 0.145 0.000 0.867 80 D CB 0.895 41.788 40.800 0.156 0.000 1.168 80 D HN 0.112 nan 8.370 nan 0.000 0.445 81 P HA 0.183 nan 4.420 nan 0.000 0.267 81 P C -1.196 176.171 177.300 0.111 0.000 1.175 81 P CA 0.410 63.561 63.100 0.085 0.000 0.763 81 P CB 0.463 32.221 31.700 0.097 0.000 0.795 82 A N 2.316 125.201 122.820 0.107 0.000 2.547 82 A HA 0.405 4.725 4.320 -0.000 0.000 0.300 82 A C -0.801 176.909 177.584 0.211 0.000 1.061 82 A CA -0.468 51.638 52.037 0.114 0.000 0.808 82 A CB 0.655 19.635 19.000 -0.033 0.000 1.304 82 A HN 0.411 nan 8.150 nan 0.000 0.393 83 D N 0.767 121.267 120.400 0.167 0.000 2.503 83 D HA 0.475 5.115 4.640 -0.000 0.000 0.218 83 D C 0.709 177.133 176.300 0.206 0.000 1.183 83 D CA 1.296 55.401 54.000 0.175 0.000 0.827 83 D CB 1.170 42.046 40.800 0.127 0.000 1.034 83 D HN 1.538 nan 8.370 nan 0.000 0.510 84 G N 0.061 109.016 108.800 0.258 0.000 2.343 84 G HA2 0.041 4.001 3.960 -0.000 0.000 0.465 84 G HA3 0.041 4.001 3.960 -0.000 0.000 0.465 84 G C -1.478 173.447 174.900 0.042 0.000 1.282 84 G CA -1.045 44.185 45.100 0.218 0.000 0.996 84 G HN 0.043 nan 8.290 nan 0.000 0.521 85 I N 0.405 120.997 120.570 0.037 0.000 2.603 85 I HA 0.738 4.908 4.170 -0.000 0.000 0.300 85 I C -0.079 176.093 176.117 0.092 0.000 1.017 85 I CA -0.999 60.255 61.300 -0.076 0.000 1.098 85 I CB 2.092 39.892 38.000 -0.334 0.000 1.279 85 I HN 0.654 nan 8.210 nan 0.000 0.437 86 I N 5.079 125.690 120.570 0.067 0.000 2.569 86 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 86 I C -1.683 174.606 176.117 0.288 0.000 1.088 86 I CA -0.687 60.706 61.300 0.155 0.000 1.047 86 I CB 2.146 40.102 38.000 -0.073 0.000 1.237 86 I HN 0.482 nan 8.210 nan 0.000 0.421 87 F N 9.592 129.683 119.950 0.236 0.000 2.405 87 F HA 0.621 5.148 4.527 -0.000 0.000 0.355 87 F C -1.231 174.666 175.800 0.161 0.000 1.121 87 F CA -0.813 57.210 58.000 0.039 0.000 1.112 87 F CB 0.663 39.720 39.000 0.096 0.000 1.126 87 F HN 0.327 nan 8.300 nan 0.000 0.481 88 F N 5.010 124.429 119.950 -0.885 0.000 2.640 88 F HA 0.857 5.384 4.527 -0.000 0.000 0.324 88 F C -1.653 173.676 175.800 -0.785 0.000 1.077 88 F CA -1.565 56.032 58.000 -0.673 0.000 0.965 88 F CB 1.483 40.256 39.000 -0.379 0.000 1.351 88 F HN 0.182 nan 8.300 nan 0.000 0.487 89 I N 1.706 121.978 120.570 -0.497 0.000 2.533 89 I HA 0.810 4.980 4.170 -0.000 0.000 0.290 89 I C -0.507 175.413 176.117 -0.328 0.000 1.056 89 I CA -0.844 60.024 61.300 -0.720 0.000 1.057 89 I CB 1.723 39.299 38.000 -0.706 0.000 1.240 89 I HN 1.010 nan 8.210 nan 0.000 0.423 90 A N 6.335 128.936 122.820 -0.365 0.000 2.568 90 A HA 0.888 5.208 4.320 -0.000 0.000 0.291 90 A C -3.013 174.424 177.584 -0.245 0.000 1.159 90 A CA -1.640 50.281 52.037 -0.193 0.000 0.679 90 A CB 1.433 20.456 19.000 0.038 0.000 1.285 90 A HN 0.387 nan 8.150 nan 0.000 0.428 91 P HA 0.118 nan 4.420 nan 0.000 0.268 91 P C 0.496 177.721 177.300 -0.124 0.000 1.205 91 P CA 0.296 63.279 63.100 -0.195 0.000 0.771 91 P CB 0.468 32.058 31.700 -0.184 0.000 0.858 92 E N 1.964 122.104 120.200 -0.101 0.000 2.267 92 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 92 E C 0.479 177.043 176.600 -0.060 0.000 0.998 92 E CA 1.623 57.974 56.400 -0.082 0.000 0.830 92 E CB -0.601 29.059 29.700 -0.065 0.000 0.751 92 E HN 0.492 nan 8.360 nan 0.000 0.491 93 D N 0.780 121.153 120.400 -0.044 0.000 2.328 93 D HA -0.051 4.589 4.640 -0.000 0.000 0.226 93 D C 0.513 176.803 176.300 -0.017 0.000 1.066 93 D CA 0.133 54.118 54.000 -0.026 0.000 0.861 93 D CB -0.011 40.781 40.800 -0.013 0.000 0.912 93 D HN 0.023 nan 8.370 nan 0.000 0.521 94 T N 0.098 114.639 114.554 -0.021 0.000 2.939 94 T HA 0.032 4.382 4.350 -0.000 0.000 0.312 94 T C -0.284 174.421 174.700 0.009 0.000 1.064 94 T CA 0.331 62.434 62.100 0.006 0.000 1.136 94 T CB 0.338 69.226 68.868 0.033 0.000 1.035 94 T HN 0.131 nan 8.240 nan 0.000 0.538 95 Q N 2.543 122.349 119.800 0.009 0.000 2.534 95 Q HA 0.393 4.733 4.340 -0.000 0.000 0.290 95 Q C -0.345 175.639 176.000 -0.026 0.000 0.991 95 Q CA -0.756 55.044 55.803 -0.005 0.000 0.783 95 Q CB 1.754 30.487 28.738 -0.007 0.000 1.470 95 Q HN 0.773 nan 8.270 nan 0.000 0.406 96 I N 2.856 123.402 120.570 -0.041 0.000 2.752 96 I HA -0.000 4.170 4.170 -0.000 0.000 0.289 96 I C -1.848 174.234 176.117 -0.058 0.000 1.197 96 I CA -1.111 60.146 61.300 -0.073 0.000 1.432 96 I CB -0.000 37.958 38.000 -0.070 0.000 1.359 96 I HN 0.162 nan 8.210 nan 0.000 0.571 97 P HA -0.000 nan 4.420 nan 0.000 0.261 97 P C -0.456 176.824 177.300 -0.034 0.000 1.183 97 P CA -0.119 62.955 63.100 -0.044 0.000 0.761 97 P CB 0.469 32.137 31.700 -0.054 0.000 0.785 98 A N 4.055 126.864 122.820 -0.019 0.000 2.566 98 A HA 0.372 4.692 4.320 -0.000 0.000 0.245 98 A C 1.594 179.169 177.584 -0.014 0.000 1.056 98 A CA 0.663 52.691 52.037 -0.015 0.000 0.757 98 A CB -1.217 17.778 19.000 -0.007 0.000 0.979 98 A HN 0.927 nan 8.150 nan 0.000 0.508 99 G N 1.772 110.562 108.800 -0.016 0.000 2.153 99 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.252 99 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.252 99 G C 0.596 175.486 174.900 -0.017 0.000 0.994 99 G CA 0.831 45.923 45.100 -0.014 0.000 0.698 99 G HN 2.001 nan 8.290 nan 0.000 0.521 100 S N -0.475 115.208 115.700 -0.029 0.000 2.561 100 S HA 0.236 4.706 4.470 -0.000 0.000 0.294 100 S C 1.675 176.255 174.600 -0.032 0.000 1.294 100 S CA 0.573 58.749 58.200 -0.040 0.000 1.055 100 S CB 0.032 63.192 63.200 -0.066 0.000 0.819 100 S HN 1.313 nan 8.310 nan 0.000 0.503 101 I N 2.399 122.955 120.570 -0.023 0.000 3.941 101 I HA 0.482 4.652 4.170 -0.000 0.000 0.335 101 I C 1.147 177.247 176.117 -0.027 0.000 1.402 101 I CA -0.121 61.170 61.300 -0.016 0.000 1.112 101 I CB -0.761 37.243 38.000 0.008 0.000 1.043 101 I HN 0.864 nan 8.210 nan 0.000 0.395 102 G N 2.097 110.867 108.800 -0.050 0.000 2.614 102 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.303 102 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.303 102 G C 0.830 175.704 174.900 -0.043 0.000 1.270 102 G CA 0.680 45.738 45.100 -0.071 0.000 0.988 102 G HN 1.492 nan 8.290 nan 0.000 0.551 103 G N -1.293 107.477 108.800 -0.050 0.000 2.622 103 G HA2 0.101 4.061 3.960 -0.000 0.000 0.307 103 G HA3 0.101 4.061 3.960 -0.000 0.000 0.307 103 G C 1.945 176.868 174.900 0.037 0.000 1.226 103 G CA 2.319 47.405 45.100 -0.023 0.000 0.997 103 G HN 2.451 nan 8.290 nan 0.000 0.551 104 G N -0.341 108.553 108.800 0.156 0.000 2.598 104 G HA2 0.212 4.172 3.960 -0.000 0.000 0.215 104 G HA3 0.212 4.172 3.960 -0.000 0.000 0.215 104 G C 1.773 176.740 174.900 0.112 0.000 1.131 104 G CA 2.199 47.469 45.100 0.283 0.000 0.785 104 G HN 1.824 nan 8.290 nan 0.000 0.539 105 T N -1.049 113.513 114.554 0.014 0.000 3.118 105 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 105 T C 1.573 176.130 174.700 -0.238 0.000 1.139 105 T CA 0.301 62.296 62.100 -0.175 0.000 1.085 105 T CB -0.280 68.521 68.868 -0.113 0.000 0.934 105 T HN 0.383 nan 8.240 nan 0.000 0.518 106 L N 0.417 121.533 121.223 -0.178 0.000 4.111 106 L HA -0.257 4.083 4.340 -0.000 0.000 0.428 106 L C 1.494 178.160 176.870 -0.340 0.000 1.149 106 L CA 0.505 55.203 54.840 -0.237 0.000 0.981 106 L CB -2.433 39.481 42.059 -0.242 0.000 1.914 106 L HN 0.681 nan 8.230 nan 0.000 1.016 107 G N -1.001 107.617 108.800 -0.304 0.000 2.148 107 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 107 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 107 G C 0.459 175.080 174.900 -0.465 0.000 0.981 107 G CA 0.616 45.518 45.100 -0.331 0.000 0.670 107 G HN 1.123 nan 8.290 nan 0.000 0.528 108 V N -2.619 116.948 119.914 -0.578 0.000 3.382 108 V HA 0.706 4.826 4.120 -0.000 0.000 0.296 108 V C 0.552 176.358 176.094 -0.481 0.000 1.529 108 V CA 1.016 62.860 62.300 -0.761 0.000 1.048 108 V CB 0.251 31.174 31.823 -1.501 0.000 0.878 108 V HN 1.514 nan 8.190 nan 0.000 0.442 109 S N 0.569 116.100 115.700 -0.282 0.000 2.595 109 S HA 0.706 5.175 4.470 -0.000 0.000 0.281 109 S C -0.712 173.854 174.600 -0.057 0.000 1.117 109 S CA -0.173 57.982 58.200 -0.075 0.000 0.873 109 S CB 2.275 65.432 63.200 -0.072 0.000 1.108 109 S HN 0.492 nan 8.310 nan 0.000 0.477 110 D N 0.693 121.093 120.400 0.000 0.000 2.398 110 D HA 0.250 4.890 4.640 -0.000 0.000 0.264 110 D C 1.107 177.431 176.300 0.040 0.000 1.263 110 D CA -0.310 53.698 54.000 0.014 0.000 1.037 110 D CB -0.791 40.026 40.800 0.028 0.000 1.101 110 D HN 0.430 nan 8.370 nan 0.000 0.551 111 T N -1.027 113.566 114.554 0.065 0.000 2.929 111 T HA -0.093 4.256 4.350 -0.000 0.000 0.271 111 T C 1.303 176.121 174.700 0.197 0.000 1.085 111 T CA 0.887 63.058 62.100 0.118 0.000 1.125 111 T CB -0.100 68.814 68.868 0.077 0.000 0.874 111 T HN 0.300 nan 8.240 nan 0.000 0.494 112 K N 0.384 120.873 120.400 0.149 0.000 2.459 112 K HA 0.214 4.534 4.320 -0.000 0.000 0.193 112 K C 1.579 178.316 176.600 0.229 0.000 1.030 112 K CA 0.549 56.949 56.287 0.187 0.000 1.026 112 K CB -0.014 32.547 32.500 0.100 0.000 0.809 112 K HN 0.450 nan 8.250 nan 0.000 0.504 113 G N 1.049 109.887 108.800 0.063 0.000 2.132 113 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.228 113 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.228 113 G C 0.092 174.946 174.900 -0.077 0.000 1.000 113 G CA 0.242 45.177 45.100 -0.276 0.000 0.693 113 G HN 0.548 nan 8.290 nan 0.000 0.515 114 A N -0.949 121.882 122.820 0.017 0.000 2.330 114 A HA 1.119 5.439 4.320 -0.000 0.000 0.329 114 A C 0.632 178.292 177.584 0.126 0.000 1.135 114 A CA 0.212 52.276 52.037 0.046 0.000 0.817 114 A CB 1.949 20.956 19.000 0.012 0.000 1.269 114 A HN 2.076 nan 8.150 nan 0.000 0.469 115 G N -0.870 108.004 108.800 0.123 0.000 2.428 115 G HA2 0.444 4.404 3.960 -0.000 0.000 0.304 115 G HA3 0.444 4.404 3.960 -0.000 0.000 0.304 115 G C -1.552 173.404 174.900 0.094 0.000 1.303 115 G CA -0.584 44.654 45.100 0.230 0.000 0.825 115 G HN 1.000 nan 8.290 nan 0.000 0.484 116 H N -0.051 119.079 119.070 0.100 0.000 2.632 116 H HA 0.607 5.163 4.556 -0.000 0.000 0.258 116 H C -0.913 174.470 175.328 0.092 0.000 1.278 116 H CA -0.865 55.172 56.048 -0.018 0.000 1.352 116 H CB 0.030 29.801 29.762 0.015 0.000 1.418 116 H HN 0.515 nan 8.280 nan 0.000 0.513 117 F N 1.485 121.484 119.950 0.083 0.000 2.741 117 F HA 0.557 5.084 4.527 -0.000 0.000 0.311 117 F C -2.375 173.427 175.800 0.003 0.000 1.149 117 F CA -1.083 56.913 58.000 -0.007 0.000 0.930 117 F CB 0.687 39.680 39.000 -0.012 0.000 1.312 117 F HN -0.040 nan 8.300 nan 0.000 0.450 118 V N 1.038 121.046 119.914 0.157 0.000 2.735 118 V HA 0.996 5.116 4.120 -0.000 0.000 0.310 118 V C -0.062 176.166 176.094 0.223 0.000 1.061 118 V CA 0.062 62.420 62.300 0.096 0.000 0.913 118 V CB 1.457 33.291 31.823 0.019 0.000 1.005 118 V HN 1.410 nan 8.190 nan 0.000 0.428 119 G N 2.307 111.252 108.800 0.242 0.000 2.506 119 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 119 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 119 G C -2.054 172.989 174.900 0.238 0.000 1.425 119 G CA -0.451 44.788 45.100 0.232 0.000 0.788 119 G HN 0.580 nan 8.290 nan 0.000 0.490 120 V N 1.054 121.149 119.914 0.302 0.000 2.409 120 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 120 V C -0.136 175.982 176.094 0.040 0.000 1.020 120 V CA -0.704 61.714 62.300 0.196 0.000 0.848 120 V CB 0.942 32.988 31.823 0.371 0.000 0.990 120 V HN 0.939 nan 8.190 nan 0.000 0.430 121 E N 3.798 123.879 120.200 -0.199 0.000 2.212 121 E HA 0.723 5.073 4.350 -0.000 0.000 0.270 121 E C -1.613 174.587 176.600 -0.666 0.000 0.956 121 E CA -0.777 55.483 56.400 -0.234 0.000 0.825 121 E CB 1.875 31.529 29.700 -0.076 0.000 1.167 121 E HN 0.419 nan 8.360 nan 0.000 0.400 122 F N 1.241 121.144 119.950 -0.078 0.000 2.564 122 F HA 0.233 4.760 4.527 -0.000 0.000 0.368 122 F C -0.371 175.449 175.800 0.033 0.000 1.127 122 F CA -0.985 56.955 58.000 -0.099 0.000 1.170 122 F CB 1.066 39.954 39.000 -0.187 0.000 1.397 122 F HN 0.423 nan 8.300 nan 0.000 0.493 123 D N 1.538 121.917 120.400 -0.036 0.000 2.295 123 D HA 0.152 4.792 4.640 -0.000 0.000 0.248 123 D C 0.929 177.264 176.300 0.060 0.000 1.154 123 D CA 0.192 54.141 54.000 -0.085 0.000 0.857 123 D CB 1.486 42.014 40.800 -0.454 0.000 1.117 123 D HN 0.533 nan 8.370 nan 0.000 0.468 124 T N 0.992 115.660 114.554 0.189 0.000 3.129 124 T HA 0.172 4.522 4.350 -0.000 0.000 0.267 124 T C -0.133 174.715 174.700 0.246 0.000 1.018 124 T CA -0.435 61.787 62.100 0.204 0.000 0.903 124 T CB -0.322 68.667 68.868 0.202 0.000 1.067 124 T HN 0.304 nan 8.240 nan 0.000 0.549 125 Y N 0.888 121.268 120.300 0.132 0.000 2.433 125 Y HA 0.592 5.141 4.550 -0.000 0.000 0.337 125 Y C -0.692 175.310 175.900 0.170 0.000 1.026 125 Y CA -1.207 56.972 58.100 0.132 0.000 1.037 125 Y CB 2.336 40.864 38.460 0.112 0.000 1.245 125 Y HN 0.063 nan 8.280 nan 0.000 0.443 126 S N 4.468 119.849 115.700 -0.532 0.000 2.422 126 S HA 0.304 4.774 4.470 -0.000 0.000 0.283 126 S C -0.944 173.560 174.600 -0.159 0.000 1.163 126 S CA -0.382 57.682 58.200 -0.226 0.000 1.054 126 S CB -0.546 62.526 63.200 -0.213 0.000 0.967 126 S HN 0.664 nan 8.310 nan 0.000 0.499 127 N N 2.551 121.311 118.700 0.100 0.000 2.609 127 N HA 0.176 4.916 4.740 -0.000 0.000 0.234 127 N C 1.015 176.516 175.510 -0.015 0.000 1.001 127 N CA -0.357 52.756 53.050 0.105 0.000 0.926 127 N CB 1.447 40.060 38.487 0.211 0.000 1.130 127 N HN 0.560 nan 8.380 nan 0.000 0.510 128 S N 1.292 116.963 115.700 -0.049 0.000 2.402 128 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 128 S C 1.584 176.120 174.600 -0.106 0.000 1.030 128 S CA 0.990 59.155 58.200 -0.059 0.000 1.003 128 S CB -0.203 62.968 63.200 -0.048 0.000 0.813 128 S HN 0.672 nan 8.310 nan 0.000 0.477 129 E N 1.179 121.234 120.200 -0.241 0.000 2.333 129 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 129 E C 0.813 177.230 176.600 -0.305 0.000 1.007 129 E CA 1.004 57.198 56.400 -0.343 0.000 0.845 129 E CB -0.661 28.716 29.700 -0.539 0.000 0.766 129 E HN 0.884 nan 8.360 nan 0.000 0.507 130 Y N 0.674 121.002 120.300 0.047 0.000 2.531 130 Y HA 0.240 4.790 4.550 -0.000 0.000 0.249 130 Y C 0.126 176.044 175.900 0.030 0.000 1.168 130 Y CA -0.515 57.613 58.100 0.047 0.000 1.226 130 Y CB 0.350 38.852 38.460 0.071 0.000 1.177 130 Y HN -0.122 nan 8.280 nan 0.000 0.527 131 N N 0.597 119.357 118.700 0.099 0.000 2.776 131 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 131 N C -1.161 174.358 175.510 0.014 0.000 1.112 131 N CA 0.944 54.021 53.050 0.045 0.000 0.733 131 N CB -1.310 37.205 38.487 0.046 0.000 1.097 131 N HN 0.417 nan 8.380 nan 0.000 0.558 132 D N 1.061 121.480 120.400 0.032 0.000 2.423 132 D HA 0.183 4.822 4.640 -0.000 0.000 0.238 132 D C -1.683 174.537 176.300 -0.133 0.000 1.142 132 D CA -0.406 53.560 54.000 -0.057 0.000 0.884 132 D CB 0.528 41.384 40.800 0.093 0.000 1.199 132 D HN 0.130 nan 8.370 nan 0.000 0.438 133 P HA 0.107 nan 4.420 nan 0.000 0.273 133 P C -1.977 175.282 177.300 -0.068 0.000 1.250 133 P CA -0.912 62.092 63.100 -0.160 0.000 0.793 133 P CB 0.076 31.656 31.700 -0.199 0.000 1.011 134 P HA -0.011 nan 4.420 nan 0.000 0.258 134 P C -0.306 177.002 177.300 0.013 0.000 1.319 134 P CA 0.755 63.844 63.100 -0.018 0.000 0.785 134 P CB -0.253 31.436 31.700 -0.018 0.000 1.252 135 T N -4.470 110.127 114.554 0.072 0.000 2.792 135 T HA 0.275 4.625 4.350 -0.000 0.000 0.303 135 T C -0.870 173.986 174.700 0.260 0.000 1.310 135 T CA -0.842 61.326 62.100 0.113 0.000 1.007 135 T CB 0.913 69.833 68.868 0.087 0.000 1.335 135 T HN -0.308 nan 8.240 nan 0.000 0.504 136 D N 2.301 122.816 120.400 0.192 0.000 2.515 136 D HA 0.273 4.913 4.640 -0.000 0.000 0.232 136 D C 0.469 177.014 176.300 0.408 0.000 1.157 136 D CA 1.142 55.282 54.000 0.232 0.000 0.871 136 D CB 0.063 40.900 40.800 0.062 0.000 1.200 136 D HN 0.836 nan 8.370 nan 0.000 0.466 137 H N -2.678 116.647 119.070 0.424 0.000 2.932 137 H HA 0.553 5.109 4.556 -0.000 0.000 0.307 137 H C -1.632 173.845 175.328 0.249 0.000 1.391 137 H CA -0.969 55.294 56.048 0.359 0.000 1.130 137 H CB 0.133 30.006 29.762 0.184 0.000 1.836 137 H HN 0.116 nan 8.280 nan 0.000 0.522 138 V N 0.219 120.216 119.914 0.138 0.000 2.604 138 V HA 0.726 4.846 4.120 -0.000 0.000 0.305 138 V C 0.396 176.478 176.094 -0.020 0.000 1.043 138 V CA 0.042 62.213 62.300 -0.215 0.000 0.888 138 V CB 1.474 33.051 31.823 -0.411 0.000 0.995 138 V HN 1.107 nan 8.190 nan 0.000 0.429 139 G N 3.355 112.110 108.800 -0.074 0.000 2.690 139 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 139 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 139 G C -1.605 173.302 174.900 0.013 0.000 1.403 139 G CA -0.639 44.483 45.100 0.036 0.000 0.864 139 G HN 0.387 nan 8.290 nan 0.000 0.480 140 I N 1.872 122.473 120.570 0.052 0.000 2.312 140 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 140 I C -0.903 175.264 176.117 0.083 0.000 1.008 140 I CA -0.987 60.360 61.300 0.079 0.000 1.226 140 I CB 1.034 39.084 38.000 0.083 0.000 1.371 140 I HN 0.257 nan 8.210 nan 0.000 0.468 141 D N 6.114 126.582 120.400 0.114 0.000 2.193 141 D HA 0.443 5.083 4.640 -0.000 0.000 0.244 141 D C -0.327 175.996 176.300 0.038 0.000 1.064 141 D CA -0.176 53.895 54.000 0.119 0.000 0.845 141 D CB 2.655 43.618 40.800 0.271 0.000 1.148 141 D HN 0.087 nan 8.370 nan 0.000 0.464 142 V N 3.006 122.869 119.914 -0.084 0.000 2.357 142 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 142 V C 0.345 176.223 176.094 -0.359 0.000 1.015 142 V CA -0.884 61.306 62.300 -0.184 0.000 0.827 142 V CB 0.536 32.309 31.823 -0.083 0.000 1.018 142 V HN 0.694 nan 8.190 nan 0.000 0.432 143 N N 1.866 120.111 118.700 -0.758 0.000 2.708 143 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 143 N C 0.037 175.180 175.510 -0.612 0.000 1.123 143 N CA 1.178 53.727 53.050 -0.834 0.000 0.739 143 N CB -0.353 37.915 38.487 -0.365 0.000 1.113 143 N HN 0.735 nan 8.380 nan 0.000 0.561 144 S N -1.350 114.046 115.700 -0.507 0.000 2.556 144 S HA 0.340 4.810 4.470 -0.000 0.000 0.280 144 S C 0.474 175.144 174.600 0.118 0.000 1.141 144 S CA -0.379 57.780 58.200 -0.068 0.000 0.883 144 S CB 1.179 64.337 63.200 -0.070 0.000 1.103 144 S HN 0.388 nan 8.310 nan 0.000 0.453 145 V N 0.313 120.266 119.914 0.065 0.000 3.573 145 V HA 0.287 4.407 4.120 -0.000 0.000 0.270 145 V C 0.694 176.793 176.094 0.008 0.000 1.221 145 V CA 1.078 63.367 62.300 -0.018 0.000 1.163 145 V CB -0.591 31.065 31.823 -0.278 0.000 0.847 145 V HN 0.774 nan 8.190 nan 0.000 0.468 146 D N 2.212 122.628 120.400 0.026 0.000 2.470 146 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 146 D C 0.370 176.707 176.300 0.062 0.000 1.196 146 D CA 0.238 54.294 54.000 0.093 0.000 0.979 146 D CB 0.086 40.949 40.800 0.104 0.000 1.059 146 D HN 0.460 nan 8.370 nan 0.000 0.515 147 S N 1.621 117.367 115.700 0.076 0.000 2.554 147 S HA -0.041 4.429 4.470 -0.000 0.000 0.290 147 S C 1.695 176.319 174.600 0.040 0.000 1.309 147 S CA -0.622 57.618 58.200 0.066 0.000 1.047 147 S CB 1.453 64.704 63.200 0.085 0.000 0.828 147 S HN 0.363 nan 8.310 nan 0.000 0.509 148 V N 2.097 122.031 119.914 0.034 0.000 3.129 148 V HA 0.151 4.271 4.120 -0.000 0.000 0.259 148 V C 0.787 176.896 176.094 0.025 0.000 1.116 148 V CA 1.205 63.518 62.300 0.022 0.000 1.127 148 V CB -0.692 31.142 31.823 0.017 0.000 0.742 148 V HN 0.826 nan 8.190 nan 0.000 0.474 149 K N 0.249 120.669 120.400 0.034 0.000 2.584 149 K HA 0.362 4.682 4.320 -0.000 0.000 0.260 149 K C -0.547 176.079 176.600 0.043 0.000 0.949 149 K CA -0.034 56.272 56.287 0.032 0.000 0.888 149 K CB 1.763 34.283 32.500 0.033 0.000 1.330 149 K HN 0.197 nan 8.250 nan 0.000 0.432 150 T N -0.956 113.621 114.554 0.038 0.000 2.807 150 T HA 0.793 5.142 4.350 -0.000 0.000 0.277 150 T C -0.960 173.784 174.700 0.072 0.000 1.006 150 T CA -0.723 61.417 62.100 0.067 0.000 1.006 150 T CB 1.777 70.655 68.868 0.017 0.000 1.274 150 T HN 0.446 nan 8.240 nan 0.000 0.569 151 V N 1.139 121.126 119.914 0.121 0.000 2.882 151 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 151 V C -3.037 173.181 176.094 0.208 0.000 1.273 151 V CA -1.878 60.498 62.300 0.126 0.000 0.949 151 V CB 2.190 34.073 31.823 0.101 0.000 1.071 151 V HN 0.897 nan 8.190 nan 0.000 0.432 152 P HA 0.189 nan 4.420 nan 0.000 0.265 152 P C -1.481 176.026 177.300 0.345 0.000 1.187 152 P CA 0.622 63.861 63.100 0.231 0.000 0.766 152 P CB 0.198 31.986 31.700 0.147 0.000 0.820 153 W N 3.201 124.579 121.300 0.131 0.000 3.074 153 W HA 0.506 5.166 4.660 -0.000 0.000 0.332 153 W C -1.846 174.745 176.519 0.121 0.000 1.253 153 W CA -0.598 56.825 57.345 0.129 0.000 1.180 153 W CB 1.377 30.931 29.460 0.157 0.000 1.445 153 W HN 0.210 nan 8.180 nan 0.000 0.573 154 N N 2.086 120.271 118.700 -0.858 0.000 2.519 154 N HA 0.364 5.104 4.740 -0.000 0.000 0.286 154 N C -1.785 173.005 175.510 -1.200 0.000 1.079 154 N CA -0.275 52.323 53.050 -0.754 0.000 0.878 154 N CB 2.013 40.295 38.487 -0.341 0.000 1.375 154 N HN 0.329 nan 8.380 nan 0.000 0.514 155 S N 2.753 117.847 115.700 -1.010 0.000 2.474 155 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 155 S C -0.569 173.851 174.600 -0.300 0.000 1.227 155 S CA -0.467 57.297 58.200 -0.727 0.000 1.050 155 S CB 0.051 63.046 63.200 -0.342 0.000 0.939 155 S HN 0.349 nan 8.310 nan 0.000 0.490 156 V N 5.490 125.289 119.914 -0.191 0.000 2.347 156 V HA 0.329 4.449 4.120 -0.000 0.000 0.280 156 V C 0.612 176.685 176.094 -0.035 0.000 1.021 156 V CA -0.737 61.505 62.300 -0.097 0.000 0.847 156 V CB 1.331 33.105 31.823 -0.081 0.000 0.990 156 V HN 0.937 nan 8.190 nan 0.000 0.444 157 S N 4.322 120.007 115.700 -0.025 0.000 2.575 157 S HA 0.328 4.798 4.470 -0.000 0.000 0.295 157 S C 1.471 176.071 174.600 -0.000 0.000 1.267 157 S CA 1.058 59.255 58.200 -0.005 0.000 1.074 157 S CB -0.151 63.045 63.200 -0.006 0.000 0.829 157 S HN 1.844 nan 8.310 nan 0.000 0.497 158 G N 3.166 111.972 108.800 0.010 0.000 2.267 158 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 158 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 158 G C 0.335 175.239 174.900 0.008 0.000 0.998 158 G CA 0.162 45.269 45.100 0.010 0.000 0.620 158 G HN 1.548 nan 8.290 nan 0.000 0.529 159 A N 0.230 123.051 122.820 0.002 0.000 2.425 159 A HA 0.636 4.955 4.320 -0.000 0.000 0.249 159 A C 0.587 178.153 177.584 -0.031 0.000 1.084 159 A CA 0.440 52.469 52.037 -0.012 0.000 0.781 159 A CB 0.856 19.846 19.000 -0.017 0.000 1.019 159 A HN 1.187 nan 8.150 nan 0.000 0.490 160 V N 3.419 123.301 119.914 -0.053 0.000 2.461 160 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 160 V C 0.113 176.092 176.094 -0.191 0.000 1.047 160 V CA -0.354 61.885 62.300 -0.103 0.000 0.955 160 V CB 1.025 32.813 31.823 -0.059 0.000 0.988 160 V HN 0.581 nan 8.190 nan 0.000 0.471 161 V N 5.373 125.028 119.914 -0.432 0.000 2.435 161 V HA 0.451 4.571 4.120 -0.000 0.000 0.290 161 V C 0.050 175.855 176.094 -0.482 0.000 1.030 161 V CA -0.933 61.046 62.300 -0.535 0.000 0.881 161 V CB 1.597 32.791 31.823 -1.049 0.000 0.983 161 V HN 0.799 nan 8.190 nan 0.000 0.445 162 K N 3.476 123.714 120.400 -0.270 0.000 2.307 162 K HA 0.719 5.039 4.320 -0.000 0.000 0.263 162 K C -1.295 175.164 176.600 -0.234 0.000 0.973 162 K CA -0.533 55.626 56.287 -0.213 0.000 0.846 162 K CB 2.166 34.595 32.500 -0.118 0.000 1.100 162 K HN 0.489 nan 8.250 nan 0.000 0.438 163 V N 1.822 121.508 119.914 -0.379 0.000 2.628 163 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 163 V C -0.249 175.563 176.094 -0.471 0.000 1.045 163 V CA -0.778 61.256 62.300 -0.443 0.000 0.905 163 V CB 2.019 33.425 31.823 -0.696 0.000 0.997 163 V HN 0.723 nan 8.190 nan 0.000 0.436 164 T N 3.283 117.688 114.554 -0.249 0.000 2.847 164 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 164 T C -0.582 174.084 174.700 -0.056 0.000 0.998 164 T CA -0.308 61.704 62.100 -0.147 0.000 0.967 164 T CB 1.458 70.280 68.868 -0.076 0.000 0.954 164 T HN 0.379 nan 8.240 nan 0.000 0.441 165 V N 5.174 125.093 119.914 0.009 0.000 2.483 165 V HA 0.604 4.724 4.120 -0.000 0.000 0.295 165 V C -0.272 175.927 176.094 0.174 0.000 1.035 165 V CA -0.780 61.613 62.300 0.155 0.000 0.896 165 V CB 1.682 33.706 31.823 0.335 0.000 0.986 165 V HN 0.785 nan 8.190 nan 0.000 0.447 166 I N 4.365 124.998 120.570 0.105 0.000 2.498 166 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 166 I C -1.552 174.501 176.117 -0.107 0.000 1.032 166 I CA -0.726 60.568 61.300 -0.009 0.000 1.073 166 I CB 2.063 40.035 38.000 -0.047 0.000 1.251 166 I HN 0.644 nan 8.210 nan 0.000 0.426 167 Y N 5.631 125.614 120.300 -0.529 0.000 2.447 167 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 167 Y C -0.557 175.101 175.900 -0.403 0.000 0.976 167 Y CA -0.972 56.753 58.100 -0.625 0.000 1.280 167 Y CB 0.989 38.617 38.460 -1.387 0.000 1.104 167 Y HN 0.546 nan 8.280 nan 0.000 0.486 168 D N 2.995 122.981 120.400 -0.690 0.000 2.325 168 D HA 0.110 4.750 4.640 -0.000 0.000 0.251 168 D C 0.961 176.867 176.300 -0.656 0.000 1.196 168 D CA 0.390 54.094 54.000 -0.493 0.000 0.866 168 D CB 1.363 41.974 40.800 -0.316 0.000 1.101 168 D HN 0.562 nan 8.370 nan 0.000 0.476 169 S N 2.170 117.657 115.700 -0.356 0.000 2.383 169 S HA -0.218 4.252 4.470 -0.000 0.000 0.227 169 S C 1.939 176.460 174.600 -0.133 0.000 1.026 169 S CA 1.091 59.189 58.200 -0.170 0.000 0.981 169 S CB -0.648 62.578 63.200 0.044 0.000 0.818 169 S HN 0.505 nan 8.310 nan 0.000 0.472 170 S N 2.350 117.975 115.700 -0.125 0.000 2.368 170 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 170 S C 2.019 176.558 174.600 -0.102 0.000 1.030 170 S CA 1.592 59.740 58.200 -0.087 0.000 0.999 170 S CB -1.502 61.654 63.200 -0.074 0.000 0.844 170 S HN 0.850 nan 8.310 nan 0.000 0.459 171 T N -1.930 112.532 114.554 -0.155 0.000 3.069 171 T HA 0.354 4.704 4.350 -0.000 0.000 0.252 171 T C 0.356 174.958 174.700 -0.164 0.000 1.053 171 T CA -0.137 61.882 62.100 -0.135 0.000 0.964 171 T CB -0.556 68.237 68.868 -0.125 0.000 1.005 171 T HN 0.435 nan 8.240 nan 0.000 0.532 172 K N 1.367 121.602 120.400 -0.276 0.000 3.071 172 K HA -0.125 4.195 4.320 -0.000 0.000 0.265 172 K C -0.707 175.746 176.600 -0.245 0.000 1.060 172 K CA 0.675 56.792 56.287 -0.282 0.000 0.767 172 K CB -2.390 30.106 32.500 -0.006 0.000 1.241 172 K HN 0.476 nan 8.250 nan 0.000 0.486 173 T N 1.056 115.379 114.554 -0.384 0.000 2.829 173 T HA 0.445 4.795 4.350 -0.000 0.000 0.282 173 T C -0.382 174.222 174.700 -0.160 0.000 0.990 173 T CA -0.740 61.250 62.100 -0.185 0.000 1.028 173 T CB 1.413 70.195 68.868 -0.144 0.000 0.951 173 T HN 0.182 nan 8.240 nan 0.000 0.460 174 L N 3.585 124.851 121.223 0.072 0.000 2.283 174 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 174 L C -0.309 176.629 176.870 0.113 0.000 1.033 174 L CA 0.034 54.988 54.840 0.190 0.000 0.848 174 L CB 0.683 42.932 42.059 0.316 0.000 1.226 174 L HN 0.523 nan 8.230 nan 0.000 0.429 175 S N 3.576 119.318 115.700 0.069 0.000 2.462 175 S HA 0.729 5.199 4.470 -0.000 0.000 0.294 175 S C -0.581 174.070 174.600 0.085 0.000 1.144 175 S CA -0.540 57.692 58.200 0.054 0.000 1.088 175 S CB 1.560 64.765 63.200 0.008 0.000 1.009 175 S HN 0.371 nan 8.310 nan 0.000 0.484 176 V N 2.385 122.346 119.914 0.078 0.000 2.540 176 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 176 V C -0.204 175.916 176.094 0.044 0.000 1.035 176 V CA -0.774 61.575 62.300 0.082 0.000 0.873 176 V CB 1.548 33.433 31.823 0.103 0.000 0.992 176 V HN 0.942 nan 8.190 nan 0.000 0.428 177 A N 4.627 127.460 122.820 0.022 0.000 2.409 177 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 177 A C -0.816 176.765 177.584 -0.005 0.000 1.273 177 A CA -0.446 51.596 52.037 0.009 0.000 0.774 177 A CB 1.115 20.112 19.000 -0.005 0.000 1.144 177 A HN 0.632 nan 8.150 nan 0.000 0.472 178 V N 2.714 122.642 119.914 0.024 0.000 2.383 178 V HA 0.393 4.513 4.120 -0.000 0.000 0.275 178 V C 0.252 176.377 176.094 0.053 0.000 1.036 178 V CA -0.039 62.279 62.300 0.031 0.000 0.889 178 V CB 1.472 33.319 31.823 0.041 0.000 0.985 178 V HN 0.826 nan 8.190 nan 0.000 0.459 179 T N 5.476 120.040 114.554 0.017 0.000 2.801 179 T HA 0.344 4.693 4.350 -0.000 0.000 0.306 179 T C 0.128 174.856 174.700 0.047 0.000 1.020 179 T CA -0.412 61.705 62.100 0.029 0.000 0.948 179 T CB 0.284 69.146 68.868 -0.010 0.000 0.962 179 T HN 0.675 nan 8.240 nan 0.000 0.465 180 N N 1.734 120.499 118.700 0.108 0.000 2.347 180 N HA 0.153 4.893 4.740 -0.000 0.000 0.253 180 N C 1.216 176.751 175.510 0.042 0.000 1.274 180 N CA -0.536 52.583 53.050 0.115 0.000 0.941 180 N CB 0.462 39.049 38.487 0.166 0.000 1.200 180 N HN 0.509 nan 8.380 nan 0.000 0.514 181 D N 0.130 120.544 120.400 0.023 0.000 2.127 181 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 181 D C 1.055 177.358 176.300 0.005 0.000 1.000 181 D CA 1.724 55.725 54.000 0.000 0.000 0.839 181 D CB -0.237 40.558 40.800 -0.008 0.000 0.955 181 D HN 0.754 nan 8.370 nan 0.000 0.446 182 N N -1.797 116.909 118.700 0.010 0.000 2.573 182 N HA -0.044 4.696 4.740 -0.000 0.000 0.187 182 N C 1.399 176.918 175.510 0.015 0.000 1.107 182 N CA 0.785 53.842 53.050 0.010 0.000 0.918 182 N CB 0.305 38.798 38.487 0.010 0.000 0.966 182 N HN 0.355 nan 8.380 nan 0.000 0.448 183 G N 0.461 109.273 108.800 0.020 0.000 2.254 183 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.225 183 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.225 183 G C -0.532 174.387 174.900 0.031 0.000 1.003 183 G CA 0.056 45.167 45.100 0.020 0.000 0.622 183 G HN 0.427 nan 8.290 nan 0.000 0.507 184 D N 1.465 121.890 120.400 0.043 0.000 2.443 184 D HA 0.451 5.091 4.640 -0.000 0.000 0.239 184 D C 1.187 177.532 176.300 0.076 0.000 1.136 184 D CA 0.649 54.682 54.000 0.056 0.000 0.879 184 D CB 0.899 41.737 40.800 0.065 0.000 1.195 184 D HN 0.893 nan 8.370 nan 0.000 0.443 185 I N -1.992 118.620 120.570 0.070 0.000 2.525 185 I HA 0.577 4.747 4.170 -0.000 0.000 0.301 185 I C -0.531 175.645 176.117 0.098 0.000 0.992 185 I CA -0.533 60.813 61.300 0.076 0.000 1.162 185 I CB 2.020 40.048 38.000 0.046 0.000 1.332 185 I HN -0.001 nan 8.210 nan 0.000 0.458 186 T N 3.293 117.914 114.554 0.112 0.000 2.861 186 T HA 0.628 4.978 4.350 -0.000 0.000 0.287 186 T C -0.222 174.520 174.700 0.069 0.000 1.003 186 T CA -0.573 61.599 62.100 0.120 0.000 0.977 186 T CB 1.748 70.736 68.868 0.200 0.000 0.996 186 T HN 0.916 nan 8.240 nan 0.000 0.448 187 T N 0.249 114.839 114.554 0.059 0.000 2.906 187 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 187 T C -0.881 173.842 174.700 0.038 0.000 1.075 187 T CA -0.877 61.247 62.100 0.040 0.000 1.005 187 T CB 1.748 70.636 68.868 0.034 0.000 1.136 187 T HN 0.731 nan 8.240 nan 0.000 0.498 188 I N 0.248 120.838 120.570 0.033 0.000 2.828 188 I HA 0.707 4.877 4.170 -0.000 0.000 0.295 188 I C -1.877 174.264 176.117 0.040 0.000 1.459 188 I CA -0.769 60.551 61.300 0.034 0.000 1.015 188 I CB 1.709 39.724 38.000 0.024 0.000 1.345 188 I HN 1.274 nan 8.210 nan 0.000 0.449 189 A N 4.700 127.543 122.820 0.039 0.000 2.587 189 A HA 0.878 5.198 4.320 -0.000 0.000 0.293 189 A C -1.630 175.980 177.584 0.044 0.000 1.087 189 A CA -0.420 51.644 52.037 0.044 0.000 0.692 189 A CB 2.119 21.134 19.000 0.025 0.000 1.291 189 A HN 0.654 nan 8.150 nan 0.000 0.407 190 Q N -0.088 119.744 119.800 0.054 0.000 2.472 190 Q HA 0.564 4.904 4.340 -0.000 0.000 0.281 190 Q C -2.228 173.807 176.000 0.059 0.000 0.997 190 Q CA -0.428 55.406 55.803 0.052 0.000 0.828 190 Q CB 2.007 30.784 28.738 0.064 0.000 1.443 190 Q HN 0.892 nan 8.270 nan 0.000 0.390 191 V N 2.748 122.688 119.914 0.043 0.000 2.407 191 V HA 0.725 4.845 4.120 -0.000 0.000 0.278 191 V C -0.698 175.442 176.094 0.076 0.000 1.037 191 V CA -0.388 61.939 62.300 0.045 0.000 0.900 191 V CB 1.443 33.274 31.823 0.013 0.000 0.983 191 V HN 0.603 nan 8.190 nan 0.000 0.459 192 V N 3.716 123.714 119.914 0.140 0.000 2.567 192 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 192 V C -0.676 175.526 176.094 0.181 0.000 1.047 192 V CA -0.792 61.593 62.300 0.141 0.000 0.880 192 V CB 2.025 33.940 31.823 0.153 0.000 1.009 192 V HN 0.819 nan 8.190 nan 0.000 0.429 193 D N 3.887 124.336 120.400 0.081 0.000 2.374 193 D HA 0.284 4.924 4.640 -0.000 0.000 0.240 193 D C 1.068 177.366 176.300 -0.003 0.000 1.229 193 D CA 0.041 54.070 54.000 0.049 0.000 0.895 193 D CB 1.182 41.964 40.800 -0.029 0.000 1.046 193 D HN 0.488 nan 8.370 nan 0.000 0.498 194 L N 3.290 124.521 121.223 0.013 0.000 2.275 194 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 194 L C 2.254 179.051 176.870 -0.123 0.000 1.119 194 L CA 0.669 55.479 54.840 -0.050 0.000 0.790 194 L CB -0.159 41.838 42.059 -0.104 0.000 0.919 194 L HN 0.356 nan 8.230 nan 0.000 0.443 195 K N 0.717 120.908 120.400 -0.348 0.000 2.366 195 K HA -0.032 4.288 4.320 -0.000 0.000 0.198 195 K C 1.862 178.057 176.600 -0.675 0.000 1.044 195 K CA 0.913 56.595 56.287 -1.008 0.000 0.973 195 K CB 0.187 32.072 32.500 -1.025 0.000 0.767 195 K HN 0.242 nan 8.250 nan 0.000 0.475 196 A N 0.496 123.131 122.820 -0.309 0.000 2.063 196 A HA 0.099 4.419 4.320 -0.000 0.000 0.211 196 A C 1.485 179.025 177.584 -0.074 0.000 1.177 196 A CA 0.219 52.147 52.037 -0.181 0.000 0.759 196 A CB 0.192 19.114 19.000 -0.129 0.000 0.857 196 A HN 0.058 nan 8.150 nan 0.000 0.468 197 K N -0.719 119.658 120.400 -0.037 0.000 2.352 197 K HA 0.420 4.740 4.320 -0.000 0.000 0.194 197 K C -0.051 176.650 176.600 0.169 0.000 1.038 197 K CA 0.359 56.666 56.287 0.034 0.000 1.023 197 K CB 0.207 32.709 32.500 0.004 0.000 0.840 197 K HN 0.417 nan 8.250 nan 0.000 0.519 198 L N 0.995 122.314 121.223 0.160 0.000 2.341 198 L HA 0.413 4.753 4.340 -0.000 0.000 0.254 198 L C -2.513 174.602 176.870 0.409 0.000 1.040 198 L CA -2.238 52.736 54.840 0.224 0.000 0.837 198 L CB 2.701 44.815 42.059 0.091 0.000 1.425 198 L HN -0.177 nan 8.230 nan 0.000 0.414 199 P HA 0.170 nan 4.420 nan 0.000 0.278 199 P C -0.233 177.136 177.300 0.116 0.000 1.266 199 P CA -0.344 62.934 63.100 0.297 0.000 0.807 199 P CB 0.931 32.691 31.700 0.100 0.000 1.094 200 E N 0.072 119.987 120.200 -0.475 0.000 2.097 200 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 200 E C 0.406 176.745 176.600 -0.435 0.000 1.000 200 E CA 1.314 57.070 56.400 -1.073 0.000 0.804 200 E CB -0.030 29.091 29.700 -0.965 0.000 0.740 200 E HN 0.358 nan 8.360 nan 0.000 0.454 201 R N 0.435 120.798 120.500 -0.229 0.000 2.387 201 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 201 R C -0.491 175.756 176.300 -0.088 0.000 0.958 201 R CA -0.437 55.593 56.100 -0.118 0.000 0.846 201 R CB 1.895 32.136 30.300 -0.099 0.000 1.147 201 R HN -0.062 nan 8.270 nan 0.000 0.447 202 V N -1.183 118.685 119.914 -0.075 0.000 3.156 202 V HA 0.666 4.786 4.120 -0.000 0.000 0.311 202 V C -0.966 175.048 176.094 -0.133 0.000 1.208 202 V CA -1.116 61.094 62.300 -0.149 0.000 1.063 202 V CB 2.482 34.147 31.823 -0.263 0.000 1.098 202 V HN 0.590 nan 8.190 nan 0.000 0.452 203 K N 0.673 120.924 120.400 -0.249 0.000 2.482 203 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 203 K C -1.923 174.435 176.600 -0.404 0.000 0.936 203 K CA -0.270 55.908 56.287 -0.182 0.000 0.791 203 K CB 2.210 34.613 32.500 -0.163 0.000 1.213 203 K HN 0.573 nan 8.250 nan 0.000 0.428 204 F N 0.559 120.329 119.950 -0.300 0.000 2.377 204 F HA 0.662 5.189 4.527 -0.000 0.000 0.328 204 F C 1.118 176.573 175.800 -0.575 0.000 1.094 204 F CA 0.092 57.807 58.000 -0.476 0.000 1.093 204 F CB 1.871 40.739 39.000 -0.219 0.000 1.214 204 F HN 0.667 nan 8.300 nan 0.000 0.518 205 G N 0.737 108.937 108.800 -1.000 0.000 2.430 205 G HA2 0.544 4.504 3.960 -0.000 0.000 0.300 205 G HA3 0.544 4.504 3.960 -0.000 0.000 0.300 205 G C -2.227 171.949 174.900 -1.206 0.000 1.330 205 G CA -0.861 43.591 45.100 -1.081 0.000 0.813 205 G HN 0.313 nan 8.290 nan 0.000 0.487 206 F N -0.042 119.718 119.950 -0.316 0.000 2.577 206 F HA 0.838 5.365 4.527 -0.000 0.000 0.318 206 F C 0.519 176.366 175.800 0.079 0.000 1.065 206 F CA -0.794 57.152 58.000 -0.089 0.000 0.929 206 F CB 2.751 41.541 39.000 -0.350 0.000 1.237 206 F HN 0.554 nan 8.300 nan 0.000 0.468 207 S N 1.133 116.920 115.700 0.144 0.000 2.564 207 S HA 0.932 5.402 4.470 -0.000 0.000 0.274 207 S C -1.507 172.966 174.600 -0.211 0.000 1.124 207 S CA -0.338 57.790 58.200 -0.121 0.000 0.869 207 S CB 1.599 64.538 63.200 -0.435 0.000 1.105 207 S HN 1.071 nan 8.310 nan 0.000 0.472 208 A N 1.897 124.547 122.820 -0.284 0.000 2.572 208 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 208 A C -0.561 176.782 177.584 -0.402 0.000 1.072 208 A CA -0.379 51.393 52.037 -0.441 0.000 0.691 208 A CB 1.498 20.080 19.000 -0.697 0.000 1.291 208 A HN 1.628 nan 8.150 nan 0.000 0.404 209 S N -0.178 115.285 115.700 -0.394 0.000 2.685 209 S HA 0.963 5.433 4.470 -0.000 0.000 0.282 209 S C -0.036 174.466 174.600 -0.162 0.000 1.159 209 S CA -0.199 57.857 58.200 -0.239 0.000 0.833 209 S CB 1.426 64.520 63.200 -0.176 0.000 1.151 209 S HN 2.188 nan 8.310 nan 0.000 0.485 210 G N -0.140 108.599 108.800 -0.101 0.000 2.866 210 G HA2 0.779 4.739 3.960 -0.000 0.000 0.289 210 G HA3 0.779 4.739 3.960 -0.000 0.000 0.289 210 G C -0.519 174.330 174.900 -0.085 0.000 1.396 210 G CA -0.170 44.891 45.100 -0.064 0.000 0.848 210 G HN 1.513 nan 8.290 nan 0.000 0.515 211 S N -1.541 114.099 115.700 -0.100 0.000 3.605 211 S HA 0.526 4.996 4.470 -0.000 0.000 0.301 211 S C 1.167 175.723 174.600 -0.073 0.000 1.083 211 S CA 0.138 58.282 58.200 -0.094 0.000 1.109 211 S CB 0.584 63.702 63.200 -0.138 0.000 1.364 211 S HN 0.994 nan 8.310 nan 0.000 0.758 212 L N 1.365 122.561 121.223 -0.045 0.000 1.993 212 L HA 0.397 4.737 4.340 -0.000 0.000 0.206 212 L C 1.907 178.819 176.870 0.070 0.000 1.074 212 L CA 2.547 57.389 54.840 0.003 0.000 0.746 212 L CB -1.157 40.910 42.059 0.013 0.000 0.896 212 L HN 0.907 nan 8.230 nan 0.000 0.435 213 G N -1.434 107.419 108.800 0.088 0.000 3.393 213 G HA2 0.341 4.301 3.960 -0.000 0.000 0.255 213 G HA3 0.341 4.301 3.960 -0.000 0.000 0.255 213 G C 0.453 175.473 174.900 0.201 0.000 1.097 213 G CA 0.272 45.521 45.100 0.248 0.000 0.780 213 G HN 0.581 nan 8.290 nan 0.000 0.540 214 G N 0.719 109.526 108.800 0.012 0.000 2.716 214 G HA2 0.616 4.576 3.960 -0.000 0.000 0.333 214 G HA3 0.616 4.576 3.960 -0.000 0.000 0.333 214 G C -0.354 174.497 174.900 -0.081 0.000 1.168 214 G CA -0.640 44.429 45.100 -0.051 0.000 1.064 214 G HN 0.242 nan 8.290 nan 0.000 0.479 215 R N 1.252 121.698 120.500 -0.090 0.000 2.698 215 R HA 0.681 5.021 4.340 -0.000 0.000 0.275 215 R C -0.792 175.456 176.300 -0.087 0.000 1.001 215 R CA -0.897 55.097 56.100 -0.176 0.000 0.896 215 R CB 2.544 32.520 30.300 -0.540 0.000 1.218 215 R HN 0.749 nan 8.270 nan 0.000 0.462 216 Q N 1.114 120.866 119.800 -0.081 0.000 2.776 216 Q HA 0.336 4.676 4.340 -0.000 0.000 0.289 216 Q C -1.438 174.432 176.000 -0.217 0.000 0.912 216 Q CA -0.910 54.809 55.803 -0.140 0.000 0.789 216 Q CB 1.005 29.632 28.738 -0.184 0.000 1.498 216 Q HN 0.517 nan 8.270 nan 0.000 0.408 217 I N 2.452 122.909 120.570 -0.187 0.000 2.379 217 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 217 I C -0.721 175.265 176.117 -0.218 0.000 1.063 217 I CA -0.361 60.866 61.300 -0.123 0.000 1.351 217 I CB 0.096 38.067 38.000 -0.047 0.000 1.410 217 I HN 0.478 nan 8.210 nan 0.000 0.505 218 H N 6.785 125.842 119.070 -0.022 0.000 2.556 218 H HA 0.562 5.118 4.556 -0.000 0.000 0.310 218 H C -0.619 174.681 175.328 -0.047 0.000 1.057 218 H CA -0.410 55.616 56.048 -0.038 0.000 1.264 218 H CB 0.780 30.491 29.762 -0.085 0.000 1.404 218 H HN 0.416 nan 8.280 nan 0.000 0.462 219 L N 3.970 125.237 121.223 0.074 0.000 2.334 219 L HA 0.457 4.797 4.340 -0.000 0.000 0.276 219 L C -0.508 176.365 176.870 0.005 0.000 1.014 219 L CA -0.934 53.928 54.840 0.038 0.000 0.815 219 L CB 1.719 43.815 42.059 0.061 0.000 1.268 219 L HN 0.504 nan 8.230 nan 0.000 0.428 220 I N 2.471 122.992 120.570 -0.082 0.000 2.355 220 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 220 I C 0.718 176.899 176.117 0.107 0.000 0.999 220 I CA -0.221 60.981 61.300 -0.163 0.000 1.163 220 I CB 1.504 39.205 38.000 -0.498 0.000 1.316 220 I HN 0.730 nan 8.210 nan 0.000 0.454 221 R N 3.204 123.817 120.500 0.189 0.000 2.087 221 R HA 0.128 4.468 4.340 -0.000 0.000 0.216 221 R C 0.345 176.857 176.300 0.352 0.000 1.114 221 R CA 0.609 56.861 56.100 0.254 0.000 1.002 221 R CB 0.201 30.590 30.300 0.148 0.000 0.903 221 R HN 0.769 nan 8.270 nan 0.000 0.445 222 S N -1.450 114.469 115.700 0.364 0.000 2.570 222 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 222 S C -1.993 172.984 174.600 0.629 0.000 1.149 222 S CA -0.989 57.423 58.200 0.354 0.000 0.837 222 S CB 2.238 65.566 63.200 0.214 0.000 1.124 222 S HN 0.273 nan 8.310 nan 0.000 0.465 223 W N 1.742 123.318 121.300 0.461 0.000 3.211 223 W HA 0.712 5.372 4.660 -0.000 0.000 0.335 223 W C -1.288 175.565 176.519 0.556 0.000 1.113 223 W CA -0.612 57.116 57.345 0.639 0.000 1.235 223 W CB 1.812 31.804 29.460 0.887 0.000 1.365 223 W HN 0.931 nan 8.180 nan 0.000 0.476 224 S N 6.278 122.273 115.700 0.492 0.000 2.500 224 S HA 0.862 5.332 4.470 -0.000 0.000 0.301 224 S C -1.745 172.764 174.600 -0.150 0.000 1.092 224 S CA -0.304 57.927 58.200 0.051 0.000 1.030 224 S CB 0.751 63.995 63.200 0.073 0.000 1.031 224 S HN 0.418 nan 8.310 nan 0.000 0.483 225 F N 2.389 121.826 119.950 -0.854 0.000 2.641 225 F HA 0.659 5.186 4.527 -0.000 0.000 0.308 225 F C -1.224 174.075 175.800 -0.835 0.000 1.105 225 F CA -0.117 57.295 58.000 -0.980 0.000 0.964 225 F CB 2.153 40.067 39.000 -1.810 0.000 1.294 225 F HN 0.543 nan 8.300 nan 0.000 0.442 226 T N 2.859 116.710 114.554 -1.172 0.000 3.395 226 T HA 0.460 4.810 4.350 -0.000 0.000 0.330 226 T C -1.340 172.899 174.700 -0.769 0.000 1.076 226 T CA -0.853 60.801 62.100 -0.743 0.000 1.070 226 T CB 1.267 69.900 68.868 -0.392 0.000 1.119 226 T HN 0.691 nan 8.240 nan 0.000 0.462 227 S N 1.792 117.215 115.700 -0.461 0.000 2.532 227 S HA 0.898 5.368 4.470 -0.000 0.000 0.301 227 S C -0.701 173.889 174.600 -0.016 0.000 1.083 227 S CA -0.734 57.377 58.200 -0.149 0.000 1.025 227 S CB 2.024 65.270 63.200 0.077 0.000 1.056 227 S HN 0.531 nan 8.310 nan 0.000 0.494 228 T N 2.792 117.375 114.554 0.049 0.000 3.011 228 T HA 0.502 4.852 4.350 -0.000 0.000 0.303 228 T C -1.610 173.144 174.700 0.090 0.000 0.997 228 T CA -0.452 61.676 62.100 0.047 0.000 1.007 228 T CB 1.172 70.044 68.868 0.008 0.000 1.017 228 T HN 0.687 nan 8.240 nan 0.000 0.443 229 L N 4.669 125.948 121.223 0.093 0.000 2.333 229 L HA 0.699 5.039 4.340 -0.000 0.000 0.280 229 L C -1.155 175.762 176.870 0.078 0.000 1.004 229 L CA -0.859 54.047 54.840 0.109 0.000 0.820 229 L CB 0.748 42.883 42.059 0.128 0.000 1.247 229 L HN 0.514 nan 8.230 nan 0.000 0.416 230 I N 3.991 124.605 120.570 0.074 0.000 2.471 230 I HA 0.233 4.402 4.170 -0.000 0.000 0.286 230 I C 0.726 176.878 176.117 0.058 0.000 1.079 230 I CA 0.498 61.831 61.300 0.055 0.000 1.398 230 I CB 1.147 39.175 38.000 0.047 0.000 1.403 230 I HN 0.748 nan 8.210 nan 0.000 0.530 231 T N 1.545 116.126 114.554 0.046 0.000 3.390 231 T HA 0.614 4.963 4.350 -0.000 0.000 0.315 231 T C -0.027 174.694 174.700 0.035 0.000 1.799 231 T CA -0.585 61.541 62.100 0.043 0.000 1.553 231 T CB 0.097 68.987 68.868 0.037 0.000 1.002 231 T HN 0.732 nan 8.240 nan 0.000 0.715 232 T N 0.000 114.576 114.554 0.036 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.117 62.100 0.029 0.000 1.349 232 T CB 0.000 68.882 68.868 0.023 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658