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 2q3s_1_F DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.208 63.200 0.013 0.000 0.593 2 A N 2.402 125.187 122.820 -0.059 0.000 2.969 2 A HA 0.723 5.043 4.320 -0.000 0.000 0.328 2 A C 0.247 177.777 177.584 -0.090 0.000 1.355 2 A CA -0.267 51.657 52.037 -0.188 0.000 1.018 2 A CB -0.397 18.367 19.000 -0.393 0.000 1.159 2 A HN 0.972 nan 8.150 nan 0.000 0.505 3 S N -0.125 115.640 115.700 0.108 0.000 2.709 3 S HA 0.811 5.281 4.470 -0.000 0.000 0.302 3 S C -0.752 174.091 174.600 0.406 0.000 1.127 3 S CA -0.611 57.737 58.200 0.248 0.000 0.905 3 S CB 0.786 64.075 63.200 0.149 0.000 1.151 3 S HN 0.217 nan 8.310 nan 0.000 0.510 4 F N 2.636 122.658 119.950 0.119 0.000 2.406 4 F HA 0.276 4.803 4.527 -0.000 0.000 0.358 4 F C 0.664 176.496 175.800 0.054 0.000 1.161 4 F CA -1.343 56.725 58.000 0.114 0.000 1.185 4 F CB 0.321 39.381 39.000 0.101 0.000 1.421 4 F HN 0.665 nan 8.300 nan 0.000 0.576 5 D N 0.117 120.594 120.400 0.128 0.000 2.561 5 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 5 D C 0.850 177.152 176.300 0.003 0.000 1.198 5 D CA -0.108 53.924 54.000 0.054 0.000 0.826 5 D CB -0.080 40.740 40.800 0.034 0.000 0.992 5 D HN 0.419 nan 8.370 nan 0.000 0.490 6 G N 0.555 109.360 108.800 0.010 0.000 2.613 6 G HA2 0.524 4.484 3.960 -0.000 0.000 0.303 6 G HA3 0.524 4.484 3.960 -0.000 0.000 0.303 6 G C -2.593 172.257 174.900 -0.083 0.000 1.312 6 G CA -1.655 43.427 45.100 -0.031 0.000 1.036 6 G HN -0.025 nan 8.290 nan 0.000 0.513 7 P HA 0.111 nan 4.420 nan 0.000 0.266 7 P C -0.671 176.272 177.300 -0.594 0.000 1.195 7 P CA 0.324 63.175 63.100 -0.414 0.000 0.768 7 P CB 0.833 32.198 31.700 -0.557 0.000 0.838 8 K N 2.122 122.214 120.400 -0.513 0.000 2.110 8 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 8 K C -0.441 175.878 176.600 -0.470 0.000 0.975 8 K CA -0.358 55.737 56.287 -0.319 0.000 0.895 8 K CB 0.722 33.130 32.500 -0.152 0.000 1.060 8 K HN 0.336 nan 8.250 nan 0.000 0.448 9 F N 1.183 121.206 119.950 0.122 0.000 2.551 9 F HA 0.382 4.909 4.527 -0.000 0.000 0.316 9 F C 0.500 176.332 175.800 0.053 0.000 1.089 9 F CA -0.884 57.165 58.000 0.081 0.000 0.915 9 F CB 1.705 40.719 39.000 0.022 0.000 1.186 9 F HN 0.345 nan 8.300 nan 0.000 0.456 13 D N 1.326 121.717 120.400 -0.014 0.000 2.463 13 D HA 0.486 5.126 4.640 -0.000 0.000 0.224 13 D C 1.644 177.933 176.300 -0.018 0.000 1.174 13 D CA 0.506 54.545 54.000 0.065 0.000 0.829 13 D CB 0.055 40.990 40.800 0.224 0.000 0.993 13 D HN 0.894 nan 8.370 nan 0.000 0.497 14 G N 0.698 109.414 108.800 -0.140 0.000 2.358 14 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.224 14 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.224 14 G C 0.591 175.298 174.900 -0.322 0.000 1.073 14 G CA 0.277 45.270 45.100 -0.178 0.000 0.635 14 G HN 0.836 nan 8.290 nan 0.000 0.509 15 S N 0.152 115.705 115.700 -0.245 0.000 2.587 15 S HA 0.617 5.087 4.470 -0.000 0.000 0.260 15 S C -0.017 174.270 174.600 -0.522 0.000 1.353 15 S CA 0.306 58.385 58.200 -0.203 0.000 0.995 15 S CB 0.959 64.138 63.200 -0.037 0.000 0.912 15 S HN 0.684 nan 8.310 nan 0.000 0.568 16 Y N -1.546 118.679 120.300 -0.125 0.000 2.662 16 Y HA 0.705 5.254 4.550 -0.000 0.000 0.335 16 Y C -0.269 175.576 175.900 -0.091 0.000 1.066 16 Y CA -1.171 56.858 58.100 -0.118 0.000 1.116 16 Y CB 1.871 40.294 38.460 -0.061 0.000 1.308 16 Y HN 0.546 nan 8.280 nan 0.000 0.502 17 V N 1.721 121.724 119.914 0.148 0.000 2.686 17 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 17 V C -0.319 175.882 176.094 0.178 0.000 1.065 17 V CA -1.129 61.265 62.300 0.156 0.000 0.894 17 V CB 1.534 33.462 31.823 0.174 0.000 1.004 17 V HN 0.720 nan 8.190 nan 0.000 0.424 18 Q N 1.620 121.509 119.800 0.149 0.000 2.696 18 Q HA 0.466 4.806 4.340 -0.000 0.000 0.305 18 Q C -0.041 176.082 176.000 0.204 0.000 1.153 18 Q CA 0.202 56.088 55.803 0.139 0.000 0.862 18 Q CB 0.174 29.010 28.738 0.163 0.000 3.939 18 Q HN 0.810 nan 8.270 nan 0.000 0.458 19 T N -0.498 114.233 114.554 0.294 0.000 2.843 19 T HA 0.400 4.750 4.350 -0.000 0.000 0.337 19 T C -1.553 173.249 174.700 0.170 0.000 1.754 19 T CA -0.785 61.472 62.100 0.261 0.000 1.052 19 T CB 1.547 70.484 68.868 0.115 0.000 1.588 19 T HN 0.415 nan 8.240 nan 0.000 0.493 20 K N 1.786 122.186 120.400 0.000 0.000 2.536 20 K HA 0.381 4.701 4.320 -0.000 0.000 0.335 20 K C -1.514 174.963 176.600 -0.206 0.000 1.390 20 K CA -0.119 55.983 56.287 -0.307 0.000 1.083 20 K CB 0.466 32.380 32.500 -0.975 0.000 1.416 20 K HN 0.617 nan 8.250 nan 0.000 0.509 21 T N 4.787 119.267 114.554 -0.124 0.000 2.749 21 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 21 T C 0.005 174.630 174.700 -0.124 0.000 0.970 21 T CA -0.415 61.663 62.100 -0.037 0.000 0.980 21 T CB 0.265 69.123 68.868 -0.017 0.000 0.924 21 T HN 0.381 nan 8.240 nan 0.000 0.456 22 I N 2.135 122.632 120.570 -0.123 0.000 2.509 22 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 22 I C -0.356 175.713 176.117 -0.080 0.000 1.020 22 I CA -1.049 60.154 61.300 -0.161 0.000 1.088 22 I CB 2.060 39.907 38.000 -0.255 0.000 1.267 22 I HN 0.438 nan 8.210 nan 0.000 0.430 23 D N 5.368 125.728 120.400 -0.066 0.000 3.032 23 D HA 0.102 4.742 4.640 -0.000 0.000 0.241 23 D C 0.306 176.584 176.300 -0.036 0.000 1.196 23 D CA -0.040 53.941 54.000 -0.033 0.000 0.927 23 D CB -0.069 40.713 40.800 -0.030 0.000 1.129 23 D HN 0.134 nan 8.370 nan 0.000 0.458 24 V N 0.988 120.869 119.914 -0.055 0.000 2.890 24 V HA -0.013 4.107 4.120 -0.000 0.000 0.294 24 V C 1.408 177.497 176.094 -0.009 0.000 1.165 24 V CA 0.771 63.041 62.300 -0.051 0.000 1.302 24 V CB -0.287 31.494 31.823 -0.070 0.000 0.820 24 V HN 0.387 nan 8.190 nan 0.000 0.468 25 G N 3.232 112.020 108.800 -0.020 0.000 2.667 25 G HA2 0.491 4.451 3.960 -0.000 0.000 0.310 25 G HA3 0.491 4.451 3.960 -0.000 0.000 0.310 25 G C 0.923 175.795 174.900 -0.046 0.000 1.259 25 G CA 0.036 45.121 45.100 -0.024 0.000 1.019 25 G HN 0.899 nan 8.290 nan 0.000 0.496 26 S N -1.255 114.324 115.700 -0.202 0.000 2.462 26 S HA -0.069 4.401 4.470 -0.000 0.000 0.243 26 S C 1.291 175.818 174.600 -0.121 0.000 1.003 26 S CA 1.669 59.661 58.200 -0.346 0.000 0.970 26 S CB -0.021 62.761 63.200 -0.696 0.000 0.762 26 S HN 0.352 nan 8.310 nan 0.000 0.510 27 S N 0.305 115.955 115.700 -0.082 0.000 3.031 27 S HA 0.235 4.705 4.470 -0.000 0.000 0.253 27 S C -0.369 174.212 174.600 -0.032 0.000 0.996 27 S CA -0.539 57.634 58.200 -0.045 0.000 1.098 27 S CB 0.882 64.054 63.200 -0.047 0.000 1.042 27 S HN 0.461 nan 8.310 nan 0.000 0.593 28 T N 3.406 117.939 114.554 -0.033 0.000 2.743 28 T HA 0.122 4.471 4.350 -0.000 0.000 0.290 28 T C -0.316 174.374 174.700 -0.017 0.000 0.908 28 T CA -0.136 61.946 62.100 -0.030 0.000 1.092 28 T CB 0.284 69.123 68.868 -0.048 0.000 0.882 28 T HN 0.103 nan 8.240 nan 0.000 0.531 29 D N 3.405 123.807 120.400 0.004 0.000 2.346 29 D HA 0.058 4.697 4.640 -0.000 0.000 0.260 29 D C 1.082 177.413 176.300 0.053 0.000 1.252 29 D CA -0.628 53.380 54.000 0.013 0.000 0.895 29 D CB 0.310 41.117 40.800 0.011 0.000 1.097 29 D HN 0.639 nan 8.370 nan 0.000 0.489 30 I N 0.805 121.386 120.570 0.018 0.000 3.928 30 I HA 0.163 4.333 4.170 -0.000 0.000 0.335 30 I C 1.547 177.673 176.117 0.015 0.000 1.325 30 I CA -0.478 60.851 61.300 0.049 0.000 1.107 30 I CB 0.437 38.398 38.000 -0.066 0.000 1.014 30 I HN 0.126 nan 8.210 nan 0.000 0.400 31 S N 2.695 118.378 115.700 -0.028 0.000 2.345 31 S HA 0.051 4.521 4.470 -0.000 0.000 0.220 31 S C -0.259 174.273 174.600 -0.113 0.000 1.031 31 S CA 1.579 59.727 58.200 -0.086 0.000 0.996 31 S CB -0.885 62.274 63.200 -0.068 0.000 0.882 31 S HN 0.336 nan 8.310 nan 0.000 0.445 32 P HA -0.053 nan 4.420 nan 0.000 0.219 32 P C 0.422 177.536 177.300 -0.309 0.000 1.146 32 P CA 1.062 64.011 63.100 -0.251 0.000 0.808 32 P CB -0.113 31.379 31.700 -0.347 0.000 0.779 33 Y N -1.098 119.161 120.300 -0.068 0.000 2.263 33 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 33 Y C 2.189 178.068 175.900 -0.035 0.000 1.130 33 Y CA 0.863 58.945 58.100 -0.030 0.000 1.179 33 Y CB -1.121 37.234 38.460 -0.176 0.000 0.998 33 Y HN -0.139 nan 8.280 nan 0.000 0.532 34 L N -1.440 119.725 121.223 -0.096 0.000 2.217 34 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 34 L C 2.332 179.070 176.870 -0.221 0.000 1.107 34 L CA 0.798 55.415 54.840 -0.372 0.000 0.783 34 L CB -0.546 41.102 42.059 -0.684 0.000 0.919 34 L HN 0.128 nan 8.230 nan 0.000 0.442 35 S N 0.417 116.042 115.700 -0.126 0.000 2.344 35 S HA -0.156 4.314 4.470 -0.000 0.000 0.217 35 S C 1.936 176.512 174.600 -0.040 0.000 1.033 35 S CA 1.240 59.391 58.200 -0.081 0.000 1.017 35 S CB -0.358 62.791 63.200 -0.085 0.000 0.941 35 S HN 0.240 nan 8.310 nan 0.000 0.430 36 L N 1.623 122.836 121.223 -0.016 0.000 1.965 36 L HA -0.224 4.116 4.340 -0.000 0.000 0.226 36 L C 2.368 179.215 176.870 -0.038 0.000 1.083 36 L CA 1.269 56.093 54.840 -0.027 0.000 0.790 36 L CB -0.978 41.076 42.059 -0.009 0.000 0.898 36 L HN 0.287 nan 8.230 nan 0.000 0.439 37 I N -0.382 120.181 120.570 -0.012 0.000 2.141 37 I HA -0.427 3.742 4.170 -0.000 0.000 0.243 37 I C 2.802 178.942 176.117 0.040 0.000 1.035 37 I CA 1.939 63.248 61.300 0.016 0.000 1.302 37 I CB -1.100 36.953 38.000 0.088 0.000 1.006 37 I HN 0.464 nan 8.210 nan 0.000 0.413 38 R N 0.606 121.139 120.500 0.055 0.000 2.080 38 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 38 R C 2.284 178.600 176.300 0.028 0.000 1.137 38 R CA 2.092 58.230 56.100 0.062 0.000 0.943 38 R CB -0.336 29.987 30.300 0.039 0.000 0.846 38 R HN 0.472 nan 8.270 nan 0.000 0.431 39 E N 0.206 120.410 120.200 0.005 0.000 2.058 39 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 39 E C 1.556 178.160 176.600 0.006 0.000 0.997 39 E CA 2.017 58.420 56.400 0.006 0.000 0.801 39 E CB -0.221 29.472 29.700 -0.011 0.000 0.746 39 E HN 0.303 nan 8.360 nan 0.000 0.450 40 D N -0.329 120.063 120.400 -0.013 0.000 2.123 40 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 40 D C 2.036 178.344 176.300 0.014 0.000 0.992 40 D CA 1.501 55.493 54.000 -0.014 0.000 0.833 40 D CB -0.293 40.475 40.800 -0.053 0.000 0.954 40 D HN 0.120 nan 8.370 nan 0.000 0.455 41 S N -0.928 114.784 115.700 0.021 0.000 2.348 41 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 41 S C 2.173 176.794 174.600 0.035 0.000 1.033 41 S CA 1.191 59.407 58.200 0.026 0.000 1.010 41 S CB -0.446 62.761 63.200 0.012 0.000 0.891 41 S HN 0.345 nan 8.310 nan 0.000 0.442 42 I N 1.026 121.622 120.570 0.043 0.000 2.179 42 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 42 I C 2.138 178.283 176.117 0.046 0.000 1.088 42 I CA 1.213 62.547 61.300 0.056 0.000 1.357 42 I CB -0.285 37.765 38.000 0.083 0.000 1.051 42 I HN 0.317 nan 8.210 nan 0.000 0.409 43 L N -0.266 120.979 121.223 0.037 0.000 2.249 43 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 43 L C 1.497 178.387 176.870 0.033 0.000 1.090 43 L CA 1.316 56.175 54.840 0.032 0.000 0.802 43 L CB -0.369 41.705 42.059 0.024 0.000 0.947 43 L HN 0.289 nan 8.230 nan 0.000 0.453 44 N N -1.219 117.502 118.700 0.034 0.000 2.257 44 N HA 0.078 4.818 4.740 -0.000 0.000 0.200 44 N C 1.339 176.881 175.510 0.053 0.000 1.163 44 N CA 0.430 53.505 53.050 0.042 0.000 0.891 44 N CB 0.686 39.196 38.487 0.040 0.000 1.067 44 N HN 0.173 nan 8.380 nan 0.000 0.497 45 G N 0.135 108.966 108.800 0.052 0.000 3.651 45 G HA2 0.146 4.105 3.960 -0.000 0.000 0.279 45 G HA3 0.146 4.105 3.960 -0.000 0.000 0.279 45 G C -0.199 174.749 174.900 0.079 0.000 1.024 45 G CA -0.350 44.788 45.100 0.063 0.000 0.813 45 G HN 0.194 nan 8.290 nan 0.000 0.518 46 N N 0.268 119.012 118.700 0.073 0.000 2.747 46 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 46 N C 0.856 176.426 175.510 0.100 0.000 1.107 46 N CA 0.379 53.483 53.050 0.090 0.000 0.707 46 N CB -0.508 38.047 38.487 0.113 0.000 1.054 46 N HN 0.464 nan 8.380 nan 0.000 0.555 47 R N -3.359 117.175 120.500 0.057 0.000 3.951 47 R HA -0.219 4.121 4.340 -0.000 0.000 0.352 47 R C -0.182 176.085 176.300 -0.054 0.000 1.178 47 R CA 1.060 57.172 56.100 0.020 0.000 0.949 47 R CB -1.630 28.691 30.300 0.036 0.000 1.452 47 R HN 0.443 nan 8.270 nan 0.000 0.540 48 A N 0.281 123.067 122.820 -0.057 0.000 2.312 48 A HA 0.685 5.004 4.320 -0.000 0.000 0.328 48 A C -0.151 177.314 177.584 -0.199 0.000 1.158 48 A CA -0.393 51.487 52.037 -0.261 0.000 0.821 48 A CB 1.514 20.234 19.000 -0.466 0.000 1.170 48 A HN 0.012 nan 8.150 nan 0.000 0.490 49 V N 3.618 123.381 119.914 -0.251 0.000 2.409 49 V HA 0.266 4.386 4.120 -0.000 0.000 0.290 49 V C -0.792 175.323 176.094 0.035 0.000 1.017 49 V CA -0.281 61.980 62.300 -0.065 0.000 0.841 49 V CB 1.112 32.914 31.823 -0.034 0.000 1.003 49 V HN 0.765 nan 8.190 nan 0.000 0.426 50 I N 6.431 127.051 120.570 0.084 0.000 2.519 50 I HA 0.549 4.719 4.170 -0.000 0.000 0.287 50 I C -0.096 176.212 176.117 0.320 0.000 1.047 50 I CA 0.194 61.574 61.300 0.132 0.000 1.381 50 I CB 0.801 38.834 38.000 0.057 0.000 1.417 50 I HN 0.638 nan 8.210 nan 0.000 0.540 51 F N 2.929 122.940 119.950 0.101 0.000 2.754 51 F HA 0.846 5.372 4.527 -0.000 0.000 0.320 51 F C -1.416 174.442 175.800 0.096 0.000 1.156 51 F CA -0.893 57.197 58.000 0.151 0.000 0.950 51 F CB 1.798 40.942 39.000 0.241 0.000 1.388 51 F HN 0.345 nan 8.300 nan 0.000 0.485 52 D N 0.395 120.873 120.400 0.131 0.000 2.663 52 D HA 0.544 5.184 4.640 -0.000 0.000 0.233 52 D C -1.686 174.635 176.300 0.034 0.000 1.240 52 D CA -0.213 53.710 54.000 -0.128 0.000 0.774 52 D CB 2.635 43.328 40.800 -0.179 0.000 1.443 52 D HN 0.874 nan 8.370 nan 0.000 0.441 53 V N -0.378 119.413 119.914 -0.205 0.000 2.914 53 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 53 V C -1.304 174.460 176.094 -0.549 0.000 1.084 53 V CA -0.631 61.524 62.300 -0.241 0.000 0.963 53 V CB 1.672 33.313 31.823 -0.303 0.000 1.025 53 V HN 0.465 nan 8.190 nan 0.000 0.432 54 Y N 0.702 120.771 120.300 -0.385 0.000 2.425 54 Y HA 0.733 5.283 4.550 -0.000 0.000 0.344 54 Y C -0.905 174.767 175.900 -0.381 0.000 0.969 54 Y CA -1.054 56.919 58.100 -0.210 0.000 1.052 54 Y CB 1.871 40.323 38.460 -0.013 0.000 1.215 54 Y HN 0.773 nan 8.280 nan 0.000 0.451 55 W N 1.804 123.224 121.300 0.201 0.000 2.632 55 W HA 0.415 5.075 4.660 -0.000 0.000 0.328 55 W C -0.600 175.881 176.519 -0.063 0.000 1.044 55 W CA -0.651 56.770 57.345 0.126 0.000 1.225 55 W CB 1.427 31.039 29.460 0.253 0.000 1.396 55 W HN 0.438 nan 8.180 nan 0.000 0.499 56 D N 1.722 122.229 120.400 0.178 0.000 2.256 56 D HA 0.305 4.944 4.640 -0.000 0.000 0.250 56 D C -0.052 176.087 176.300 -0.267 0.000 1.093 56 D CA -0.164 53.830 54.000 -0.011 0.000 0.882 56 D CB 1.256 42.080 40.800 0.039 0.000 1.185 56 D HN 0.081 nan 8.370 nan 0.000 0.437 57 V N 2.543 122.142 119.914 -0.525 0.000 3.484 57 V HA 0.577 4.696 4.120 -0.000 0.000 0.304 57 V C 1.365 177.048 176.094 -0.684 0.000 1.116 57 V CA 0.657 62.331 62.300 -1.042 0.000 1.187 57 V CB 0.646 32.078 31.823 -0.652 0.000 1.062 57 V HN 0.863 nan 8.190 nan 0.000 0.489 58 G N 0.040 108.359 108.800 -0.801 0.000 2.430 58 G HA2 0.671 4.631 3.960 -0.000 0.000 0.300 58 G HA3 0.671 4.631 3.960 -0.000 0.000 0.300 58 G C -1.821 172.587 174.900 -0.821 0.000 1.330 58 G CA -0.561 44.290 45.100 -0.415 0.000 0.813 58 G HN 0.492 nan 8.290 nan 0.000 0.487 67 K N 1.900 122.281 120.400 -0.032 0.000 2.286 67 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 67 K C 2.014 178.571 176.600 -0.071 0.000 1.045 67 K CA 2.098 58.391 56.287 0.010 0.000 0.935 67 K CB -0.622 31.906 32.500 0.047 0.000 0.737 67 K HN 0.943 nan 8.250 nan 0.000 0.460 68 T N -3.096 111.326 114.554 -0.219 0.000 3.122 68 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 68 T C 1.565 176.063 174.700 -0.337 0.000 1.067 68 T CA -0.007 61.827 62.100 -0.443 0.000 0.966 68 T CB 0.227 68.655 68.868 -0.732 0.000 1.002 68 T HN -0.127 nan 8.240 nan 0.000 0.542 69 S N 1.148 116.741 115.700 -0.179 0.000 2.547 69 S HA 0.104 4.574 4.470 -0.000 0.000 0.235 69 S C 2.126 176.686 174.600 -0.065 0.000 0.980 69 S CA 0.781 58.901 58.200 -0.133 0.000 0.941 69 S CB -0.481 62.668 63.200 -0.086 0.000 0.763 69 S HN 0.783 nan 8.310 nan 0.000 0.532 70 G N -0.113 108.689 108.800 0.003 0.000 2.539 70 G HA2 0.011 3.971 3.960 -0.000 0.000 0.215 70 G HA3 0.011 3.971 3.960 -0.000 0.000 0.215 70 G C 0.019 175.008 174.900 0.148 0.000 1.141 70 G CA -0.441 44.703 45.100 0.075 0.000 0.806 70 G HN 0.323 nan 8.290 nan 0.000 0.533 71 W N 1.571 122.762 121.300 -0.181 0.000 2.253 71 W HA 0.431 5.091 4.660 -0.000 0.000 0.348 71 W C 0.896 177.477 176.519 0.104 0.000 1.267 71 W CA -0.615 56.687 57.345 -0.073 0.000 1.298 71 W CB 0.363 29.703 29.460 -0.199 0.000 1.181 71 W HN 0.082 nan 8.180 nan 0.000 0.585 72 S N 2.731 118.711 115.700 0.465 0.000 2.513 72 S HA 0.513 4.982 4.470 -0.000 0.000 0.299 72 S C -1.119 173.827 174.600 0.577 0.000 1.087 72 S CA -1.058 57.407 58.200 0.442 0.000 1.012 72 S CB 1.274 64.610 63.200 0.227 0.000 1.044 72 S HN 0.405 nan 8.310 nan 0.000 0.485 73 L N 4.891 126.430 121.223 0.526 0.000 2.448 73 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 73 L C 1.393 178.259 176.870 -0.007 0.000 1.201 73 L CA 0.517 55.302 54.840 -0.091 0.000 1.036 73 L CB -0.360 41.539 42.059 -0.266 0.000 1.325 73 L HN 0.920 nan 8.230 nan 0.000 0.441 74 S N 0.683 116.387 115.700 0.007 0.000 2.453 74 S HA 0.125 4.595 4.470 -0.000 0.000 0.231 74 S C 0.820 175.407 174.600 -0.022 0.000 1.005 74 S CA 0.396 58.624 58.200 0.047 0.000 0.949 74 S CB -0.133 63.118 63.200 0.086 0.000 0.774 74 S HN 0.591 nan 8.310 nan 0.000 0.510 75 S N -0.986 114.662 115.700 -0.085 0.000 2.615 75 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 75 S C -1.509 172.998 174.600 -0.156 0.000 1.161 75 S CA -0.730 57.316 58.200 -0.257 0.000 0.817 75 S CB 2.132 65.002 63.200 -0.550 0.000 1.131 75 S HN 0.182 nan 8.310 nan 0.000 0.467 76 V N 1.635 121.323 119.914 -0.377 0.000 2.932 76 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 76 V C -0.839 175.136 176.094 -0.199 0.000 1.147 76 V CA -0.778 61.477 62.300 -0.075 0.000 0.951 76 V CB 2.193 34.043 31.823 0.044 0.000 1.031 76 V HN 0.777 nan 8.190 nan 0.000 0.426 77 K N 3.773 124.275 120.400 0.169 0.000 2.292 77 K HA 0.781 5.101 4.320 -0.000 0.000 0.257 77 K C -1.804 174.985 176.600 0.314 0.000 0.940 77 K CA -0.654 55.775 56.287 0.236 0.000 0.811 77 K CB 1.570 34.327 32.500 0.428 0.000 1.120 77 K HN 0.645 nan 8.250 nan 0.000 0.428 78 L N 2.895 124.287 121.223 0.282 0.000 2.343 78 L HA 0.378 4.718 4.340 -0.000 0.000 0.278 78 L C -0.824 176.207 176.870 0.269 0.000 0.996 78 L CA -0.690 54.329 54.840 0.299 0.000 0.831 78 L CB 2.088 44.299 42.059 0.254 0.000 1.232 78 L HN 0.578 nan 8.230 nan 0.000 0.413 79 S N 1.084 116.930 115.700 0.243 0.000 2.502 79 S HA 0.736 5.206 4.470 -0.000 0.000 0.304 79 S C 0.058 174.744 174.600 0.144 0.000 1.097 79 S CA -0.635 57.688 58.200 0.205 0.000 1.045 79 S CB 2.073 65.400 63.200 0.213 0.000 1.019 79 S HN 0.759 nan 8.310 nan 0.000 0.481 80 T N 0.408 115.038 114.554 0.127 0.000 2.598 80 T HA 0.534 4.884 4.350 -0.000 0.000 0.254 80 T C 1.137 175.906 174.700 0.115 0.000 0.889 80 T CA -0.654 61.498 62.100 0.086 0.000 1.091 80 T CB 0.579 69.480 68.868 0.054 0.000 1.437 80 T HN 0.262 nan 8.240 nan 0.000 0.542 81 R N 1.231 121.787 120.500 0.094 0.000 2.097 81 R HA 0.026 4.366 4.340 -0.000 0.000 0.236 81 R C 1.163 177.570 176.300 0.178 0.000 1.135 81 R CA 2.294 58.472 56.100 0.130 0.000 0.934 81 R CB -0.730 29.626 30.300 0.093 0.000 0.846 81 R HN 0.715 nan 8.270 nan 0.000 0.431 82 N N -0.907 117.851 118.700 0.095 0.000 2.291 82 N HA 0.194 4.934 4.740 -0.000 0.000 0.244 82 N C -0.868 174.629 175.510 -0.022 0.000 1.216 82 N CA 0.042 53.130 53.050 0.064 0.000 0.879 82 N CB 1.353 39.853 38.487 0.021 0.000 1.167 82 N HN 0.116 nan 8.380 nan 0.000 0.515 83 L N 0.183 121.400 121.223 -0.011 0.000 2.466 83 L HA 0.518 4.858 4.340 -0.000 0.000 0.258 83 L C -1.259 175.690 176.870 0.131 0.000 0.973 83 L CA -0.791 53.983 54.840 -0.110 0.000 0.826 83 L CB 3.072 44.871 42.059 -0.434 0.000 1.372 83 L HN -0.036 nan 8.230 nan 0.000 0.409 84 C N 3.588 123.078 119.300 0.317 0.000 2.705 84 C HA 0.636 5.096 4.460 -0.000 0.000 0.369 84 C C -1.280 174.030 174.990 0.534 0.000 1.069 84 C CA -0.492 58.772 59.018 0.409 0.000 1.260 84 C CB 0.910 28.862 27.740 0.353 0.000 1.764 84 C HN 0.665 nan 8.230 nan 0.000 0.469 85 L N 5.668 127.149 121.223 0.429 0.000 2.317 85 L HA 0.777 5.117 4.340 -0.000 0.000 0.281 85 L C -1.206 175.766 176.870 0.170 0.000 1.024 85 L CA -0.177 54.793 54.840 0.216 0.000 0.810 85 L CB 1.316 43.457 42.059 0.137 0.000 1.240 85 L HN 0.678 nan 8.230 nan 0.000 0.427 86 F N 5.833 125.758 119.950 -0.041 0.000 2.434 86 F HA 0.528 5.055 4.527 -0.000 0.000 0.355 86 F C -1.026 174.708 175.800 -0.111 0.000 1.115 86 F CA -0.569 57.399 58.000 -0.054 0.000 1.010 86 F CB 0.986 39.949 39.000 -0.061 0.000 1.234 86 F HN 0.300 nan 8.300 nan 0.000 0.439 87 L N 6.547 127.576 121.223 -0.322 0.000 2.264 87 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 87 L C 0.167 176.903 176.870 -0.224 0.000 1.044 87 L CA -0.568 54.142 54.840 -0.216 0.000 0.807 87 L CB 1.122 43.061 42.059 -0.200 0.000 1.192 87 L HN 0.488 nan 8.230 nan 0.000 0.425 88 R N 4.704 125.164 120.500 -0.066 0.000 3.070 88 R HA 0.368 4.708 4.340 -0.000 0.000 0.252 88 R C -0.427 175.864 176.300 -0.014 0.000 1.370 88 R CA -0.526 55.565 56.100 -0.014 0.000 1.482 88 R CB 0.180 30.525 30.300 0.075 0.000 1.220 88 R HN 0.571 nan 8.270 nan 0.000 0.622 89 L N 3.341 124.540 121.223 -0.040 0.000 2.558 89 L HA -0.019 4.320 4.340 -0.000 0.000 0.301 89 L C -1.580 175.345 176.870 0.093 0.000 1.267 89 L CA -0.810 54.028 54.840 -0.002 0.000 0.854 89 L CB -0.235 41.825 42.059 0.003 0.000 1.103 89 L HN 0.173 nan 8.230 nan 0.000 0.522 90 P HA 0.220 nan 4.420 nan 0.000 0.287 90 P C -1.364 176.076 177.300 0.234 0.000 1.270 90 P CA -0.748 62.470 63.100 0.195 0.000 0.844 90 P CB 1.453 33.318 31.700 0.276 0.000 1.068 91 K N 3.151 123.658 120.400 0.178 0.000 2.316 91 K HA 0.394 4.714 4.320 -0.000 0.000 0.267 91 K C -1.793 174.875 176.600 0.114 0.000 1.025 91 K CA -1.603 54.769 56.287 0.141 0.000 0.896 91 K CB 0.514 33.084 32.500 0.116 0.000 1.124 91 K HN 0.442 nan 8.250 nan 0.000 0.451 92 P HA 0.324 nan 4.420 nan 0.000 0.287 92 P C -0.597 176.660 177.300 -0.072 0.000 1.296 92 P CA -0.665 62.442 63.100 0.011 0.000 0.811 92 P CB 0.574 32.262 31.700 -0.020 0.000 1.211 93 F N 0.347 120.177 119.950 -0.200 0.000 2.553 93 F HA 0.140 4.667 4.527 -0.000 0.000 0.356 93 F C 1.568 177.078 175.800 -0.483 0.000 1.142 93 F CA 0.174 58.034 58.000 -0.234 0.000 1.322 93 F CB -0.327 38.674 39.000 0.001 0.000 1.126 93 F HN 0.211 nan 8.300 nan 0.000 0.599 94 H N 1.249 120.426 119.070 0.179 0.000 2.737 94 H HA 0.191 4.746 4.556 -0.000 0.000 0.358 94 H C 0.275 175.631 175.328 0.048 0.000 1.187 94 H CA -0.628 55.477 56.048 0.094 0.000 1.221 94 H CB 1.006 30.798 29.762 0.051 0.000 1.799 94 H HN 0.375 nan 8.280 nan 0.000 0.568 95 D N 0.175 120.658 120.400 0.138 0.000 2.351 95 D HA -0.142 4.497 4.640 -0.000 0.000 0.216 95 D C 1.575 177.893 176.300 0.031 0.000 0.968 95 D CA 0.522 54.555 54.000 0.054 0.000 0.899 95 D CB -0.056 40.770 40.800 0.043 0.000 0.907 95 D HN 0.519 nan 8.370 nan 0.000 0.514 96 N N 0.682 119.413 118.700 0.052 0.000 2.512 96 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 96 N C 1.470 176.975 175.510 -0.009 0.000 1.073 96 N CA 0.296 53.356 53.050 0.017 0.000 0.911 96 N CB -0.459 38.038 38.487 0.015 0.000 0.964 96 N HN 0.275 nan 8.380 nan 0.000 0.447 97 L N -0.011 121.198 121.223 -0.025 0.000 2.599 97 L HA 0.114 4.453 4.340 -0.000 0.000 0.230 97 L C 2.157 179.070 176.870 0.073 0.000 1.141 97 L CA 0.211 55.017 54.840 -0.056 0.000 0.877 97 L CB -0.131 41.765 42.059 -0.271 0.000 1.009 97 L HN 0.053 nan 8.230 nan 0.000 0.447 98 K N 0.176 120.586 120.400 0.018 0.000 2.063 98 K HA -0.188 4.131 4.320 -0.000 0.000 0.208 98 K C 1.520 178.190 176.600 0.117 0.000 1.048 98 K CA 1.504 57.808 56.287 0.028 0.000 0.928 98 K CB -0.046 32.440 32.500 -0.024 0.000 0.713 98 K HN 0.264 nan 8.250 nan 0.000 0.442 99 D N 0.869 121.307 120.400 0.063 0.000 2.158 99 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 99 D C 1.818 178.169 176.300 0.085 0.000 0.995 99 D CA 0.859 54.889 54.000 0.050 0.000 0.846 99 D CB -0.130 40.663 40.800 -0.011 0.000 0.941 99 D HN 0.048 nan 8.370 nan 0.000 0.456 100 L N -0.107 121.174 121.223 0.096 0.000 2.017 100 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 100 L C 2.152 179.190 176.870 0.279 0.000 1.073 100 L CA 1.580 56.489 54.840 0.115 0.000 0.745 100 L CB -0.862 41.229 42.059 0.054 0.000 0.894 100 L HN 0.057 nan 8.230 nan 0.000 0.432 101 Y N -0.381 120.003 120.300 0.140 0.000 2.114 101 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 101 Y C 2.755 178.733 175.900 0.131 0.000 1.143 101 Y CA 1.594 59.794 58.100 0.167 0.000 1.135 101 Y CB -0.275 38.251 38.460 0.111 0.000 0.980 101 Y HN 0.107 nan 8.280 nan 0.000 0.499 102 R N -0.762 119.901 120.500 0.272 0.000 2.091 102 R HA -0.224 4.116 4.340 -0.000 0.000 0.238 102 R C 2.164 178.553 176.300 0.148 0.000 1.136 102 R CA 1.894 58.097 56.100 0.170 0.000 0.959 102 R CB -0.811 29.562 30.300 0.122 0.000 0.856 102 R HN 0.321 nan 8.270 nan 0.000 0.437 103 F N 0.903 120.831 119.950 -0.037 0.000 2.069 103 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 103 F C 1.759 177.467 175.800 -0.155 0.000 1.113 103 F CA 1.466 59.380 58.000 -0.144 0.000 1.214 103 F CB -0.599 38.227 39.000 -0.290 0.000 0.978 103 F HN -0.124 nan 8.300 nan 0.000 0.474 104 F N 0.164 119.949 119.950 -0.274 0.000 2.408 104 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 104 F C 2.294 177.734 175.800 -0.600 0.000 1.090 104 F CA 0.697 58.272 58.000 -0.708 0.000 1.427 104 F CB -0.622 38.023 39.000 -0.590 0.000 1.070 104 F HN 0.109 nan 8.300 nan 0.000 0.549 105 A N -1.051 121.718 122.820 -0.086 0.000 2.275 105 A HA 0.106 4.426 4.320 -0.000 0.000 0.212 105 A C 1.220 178.842 177.584 0.062 0.000 1.201 105 A CA 0.091 52.119 52.037 -0.015 0.000 0.843 105 A CB -0.430 18.602 19.000 0.053 0.000 0.873 105 A HN 0.153 nan 8.150 nan 0.000 0.492 106 S N -0.221 115.532 115.700 0.087 0.000 2.585 106 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 106 S C 0.690 175.458 174.600 0.281 0.000 1.339 106 S CA -0.103 58.219 58.200 0.203 0.000 1.028 106 S CB 0.557 63.835 63.200 0.129 0.000 0.906 106 S HN 0.421 nan 8.310 nan 0.000 0.528 107 K N 2.432 123.008 120.400 0.294 0.000 2.414 107 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 107 K C 0.266 176.945 176.600 0.133 0.000 1.026 107 K CA 0.024 56.414 56.287 0.171 0.000 1.108 107 K CB 0.112 32.662 32.500 0.084 0.000 0.855 107 K HN 0.541 nan 8.250 nan 0.000 0.517 108 F N 1.055 120.988 119.950 -0.029 0.000 2.293 108 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 108 F C 1.228 176.958 175.800 -0.116 0.000 1.089 108 F CA 0.131 58.102 58.000 -0.050 0.000 1.377 108 F CB 0.162 39.143 39.000 -0.031 0.000 1.051 108 F HN -0.212 nan 8.300 nan 0.000 0.511 109 V N -3.455 116.437 119.914 -0.037 0.000 2.876 109 V HA 0.602 4.722 4.120 -0.000 0.000 0.312 109 V C -0.188 175.534 176.094 -0.620 0.000 1.085 109 V CA -0.865 61.248 62.300 -0.312 0.000 0.945 109 V CB 1.279 32.849 31.823 -0.422 0.000 1.017 109 V HN -0.123 nan 8.190 nan 0.000 0.428 110 T N 3.914 118.177 114.554 -0.485 0.000 2.889 110 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 110 T C -0.665 173.573 174.700 -0.770 0.000 0.995 110 T CA 0.310 62.139 62.100 -0.452 0.000 1.092 110 T CB 0.515 69.244 68.868 -0.232 0.000 0.954 110 T HN 0.501 nan 8.240 nan 0.000 0.506 111 F N 1.800 121.657 119.950 -0.155 0.000 2.404 111 F HA 0.500 5.027 4.527 -0.000 0.000 0.354 111 F C 0.107 175.917 175.800 0.017 0.000 1.122 111 F CA -0.954 56.999 58.000 -0.079 0.000 1.080 111 F CB 0.943 39.853 39.000 -0.149 0.000 1.131 111 F HN 0.146 nan 8.300 nan 0.000 0.471 112 V N 2.809 122.793 119.914 0.117 0.000 2.459 112 V HA 0.916 5.036 4.120 -0.000 0.000 0.295 112 V C 0.201 176.304 176.094 0.014 0.000 1.029 112 V CA -0.540 61.724 62.300 -0.060 0.000 0.874 112 V CB 1.326 32.887 31.823 -0.436 0.000 0.985 112 V HN 0.936 nan 8.190 nan 0.000 0.438 113 G N 2.795 111.500 108.800 -0.160 0.000 2.684 113 G HA2 0.662 4.622 3.960 -0.000 0.000 0.290 113 G HA3 0.662 4.622 3.960 -0.000 0.000 0.290 113 G C -1.710 173.031 174.900 -0.264 0.000 1.425 113 G CA -0.526 44.256 45.100 -0.531 0.000 0.822 113 G HN 0.506 nan 8.290 nan 0.000 0.482 114 V N 0.843 120.598 119.914 -0.264 0.000 2.850 114 V HA 0.386 4.506 4.120 -0.000 0.000 0.315 114 V C -0.022 175.985 176.094 -0.146 0.000 1.064 114 V CA -0.708 61.504 62.300 -0.147 0.000 0.979 114 V CB 1.679 33.434 31.823 -0.113 0.000 1.039 114 V HN 0.787 nan 8.190 nan 0.000 0.452 115 Q N 2.369 122.116 119.800 -0.089 0.000 2.402 115 Q HA -0.223 4.117 4.340 -0.000 0.000 0.370 115 Q C 0.562 176.535 176.000 -0.044 0.000 1.334 115 Q CA 1.042 56.812 55.803 -0.055 0.000 1.151 115 Q CB -1.158 27.559 28.738 -0.035 0.000 1.324 115 Q HN 0.875 nan 8.270 nan 0.000 0.332 116 I N -3.780 116.772 120.570 -0.030 0.000 4.018 116 I HA 0.093 4.263 4.170 -0.000 0.000 0.337 116 I C 1.712 177.859 176.117 0.051 0.000 1.327 116 I CA -0.044 61.270 61.300 0.024 0.000 1.100 116 I CB 0.098 38.136 38.000 0.064 0.000 1.025 116 I HN 0.177 nan 8.210 nan 0.000 0.396 117 E N 2.272 122.485 120.200 0.021 0.000 2.065 117 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 117 E C 1.793 178.385 176.600 -0.014 0.000 1.016 117 E CA 2.177 58.582 56.400 0.008 0.000 0.818 117 E CB 0.141 29.840 29.700 -0.002 0.000 0.749 117 E HN 0.532 nan 8.360 nan 0.000 0.453 118 E N 0.720 120.902 120.200 -0.031 0.000 2.046 118 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 118 E C 1.877 178.425 176.600 -0.088 0.000 0.982 118 E CA 1.039 57.383 56.400 -0.094 0.000 0.800 118 E CB -0.336 29.292 29.700 -0.119 0.000 0.756 118 E HN 0.434 nan 8.360 nan 0.000 0.449 119 D N 1.170 121.601 120.400 0.052 0.000 2.149 119 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 119 D C 2.282 178.704 176.300 0.202 0.000 0.990 119 D CA 0.707 54.860 54.000 0.256 0.000 0.839 119 D CB -0.241 40.818 40.800 0.432 0.000 0.948 119 D HN 0.174 nan 8.370 nan 0.000 0.460 120 L N 1.002 122.288 121.223 0.105 0.000 2.046 120 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 120 L C 2.115 178.980 176.870 -0.008 0.000 1.077 120 L CA 1.046 55.914 54.840 0.047 0.000 0.747 120 L CB -0.396 41.681 42.059 0.030 0.000 0.896 120 L HN -0.119 nan 8.230 nan 0.000 0.432 121 D N 0.287 120.655 120.400 -0.054 0.000 2.117 121 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 121 D C 2.423 178.641 176.300 -0.138 0.000 0.987 121 D CA 1.168 55.110 54.000 -0.097 0.000 0.829 121 D CB -0.205 40.516 40.800 -0.130 0.000 0.961 121 D HN 0.258 nan 8.370 nan 0.000 0.460 122 L N 0.286 121.381 121.223 -0.214 0.000 2.012 122 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 122 L C 2.632 179.464 176.870 -0.064 0.000 1.073 122 L CA 0.780 55.404 54.840 -0.361 0.000 0.748 122 L CB -0.466 41.062 42.059 -0.885 0.000 0.891 122 L HN 0.035 nan 8.230 nan 0.000 0.431 123 L N -0.639 120.694 121.223 0.183 0.000 2.079 123 L HA -0.255 4.084 4.340 -0.000 0.000 0.210 123 L C 2.858 179.784 176.870 0.094 0.000 1.081 123 L CA 1.345 56.336 54.840 0.252 0.000 0.752 123 L CB -0.475 41.632 42.059 0.080 0.000 0.896 123 L HN 0.260 nan 8.230 nan 0.000 0.433 124 R N 0.225 120.733 120.500 0.014 0.000 2.055 124 R HA -0.144 4.196 4.340 -0.000 0.000 0.228 124 R C 2.190 178.482 176.300 -0.013 0.000 1.143 124 R CA 1.581 57.680 56.100 -0.001 0.000 0.945 124 R CB -0.063 30.222 30.300 -0.025 0.000 0.841 124 R HN 0.365 nan 8.270 nan 0.000 0.429 125 E N -0.202 119.958 120.200 -0.067 0.000 2.072 125 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 125 E C 1.467 177.991 176.600 -0.128 0.000 0.982 125 E CA 1.190 57.531 56.400 -0.097 0.000 0.803 125 E CB 0.030 29.643 29.700 -0.145 0.000 0.755 125 E HN 0.371 nan 8.360 nan 0.000 0.453 126 N N -0.770 117.818 118.700 -0.186 0.000 2.392 126 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 126 N C 0.833 176.023 175.510 -0.533 0.000 1.066 126 N CA 0.687 53.529 53.050 -0.348 0.000 0.895 126 N CB 0.481 38.717 38.487 -0.418 0.000 0.988 126 N HN 0.184 nan 8.380 nan 0.000 0.457 127 H N -2.167 116.931 119.070 0.047 0.000 3.622 127 H HA 0.303 4.859 4.556 -0.000 0.000 0.259 127 H C 0.932 176.425 175.328 0.275 0.000 1.145 127 H CA 0.653 56.769 56.048 0.113 0.000 1.178 127 H CB 0.782 30.606 29.762 0.103 0.000 1.542 127 H HN 0.132 nan 8.280 nan 0.000 0.586 128 G N 1.856 110.809 108.800 0.255 0.000 2.153 128 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.252 128 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.252 128 G C 0.169 175.273 174.900 0.341 0.000 0.994 128 G CA 0.541 45.808 45.100 0.277 0.000 0.698 128 G HN 0.346 nan 8.290 nan 0.000 0.521 129 L N 0.870 122.155 121.223 0.105 0.000 2.276 129 L HA 0.671 5.011 4.340 -0.000 0.000 0.286 129 L C 0.033 176.821 176.870 -0.136 0.000 1.061 129 L CA -0.827 53.880 54.840 -0.221 0.000 0.807 129 L CB 1.345 43.063 42.059 -0.568 0.000 1.177 129 L HN -0.031 nan 8.230 nan 0.000 0.429 130 V N 6.762 126.615 119.914 -0.100 0.000 2.448 130 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 130 V C 0.130 176.113 176.094 -0.185 0.000 1.025 130 V CA -0.412 61.829 62.300 -0.099 0.000 0.859 130 V CB 1.735 33.552 31.823 -0.011 0.000 0.988 130 V HN 0.560 nan 8.190 nan 0.000 0.431 131 I N 5.637 126.053 120.570 -0.256 0.000 2.316 131 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 131 I C 1.500 177.504 176.117 -0.188 0.000 1.107 131 I CA -0.339 60.727 61.300 -0.389 0.000 1.219 131 I CB 0.542 38.224 38.000 -0.530 0.000 1.455 131 I HN 0.637 nan 8.210 nan 0.000 0.498 132 R N 2.779 123.215 120.500 -0.107 0.000 2.200 132 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 132 R C 0.855 177.202 176.300 0.079 0.000 1.127 132 R CA 1.025 57.128 56.100 0.006 0.000 0.989 132 R CB -0.177 30.145 30.300 0.037 0.000 0.869 132 R HN 0.587 nan 8.270 nan 0.000 0.459 133 N N 0.118 118.925 118.700 0.178 0.000 2.765 133 N HA 0.255 4.994 4.740 -0.000 0.000 0.277 133 N C -1.566 174.192 175.510 0.414 0.000 1.750 133 N CA -0.231 52.990 53.050 0.285 0.000 0.827 133 N CB 0.877 39.551 38.487 0.311 0.000 1.200 133 N HN 0.053 nan 8.380 nan 0.000 0.494 134 A N 1.426 124.386 122.820 0.234 0.000 2.330 134 A HA 0.773 5.093 4.320 -0.000 0.000 0.329 134 A C -1.001 176.684 177.584 0.169 0.000 1.135 134 A CA -0.558 51.619 52.037 0.234 0.000 0.817 134 A CB 1.298 20.392 19.000 0.157 0.000 1.269 134 A HN 0.469 nan 8.150 nan 0.000 0.469 135 I N 0.969 121.641 120.570 0.170 0.000 2.548 135 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 135 I C -1.090 175.098 176.117 0.119 0.000 1.103 135 I CA -0.447 60.936 61.300 0.138 0.000 1.049 135 I CB 1.890 39.994 38.000 0.173 0.000 1.232 135 I HN 0.564 nan 8.210 nan 0.000 0.429 136 N N 5.898 124.650 118.700 0.086 0.000 2.402 136 N HA 0.108 4.848 4.740 -0.000 0.000 0.252 136 N C 0.695 176.229 175.510 0.039 0.000 1.118 136 N CA 0.197 53.269 53.050 0.036 0.000 0.945 136 N CB 1.213 39.709 38.487 0.014 0.000 1.147 136 N HN 0.578 nan 8.380 nan 0.000 0.495 137 V N 3.650 123.589 119.914 0.041 0.000 2.970 137 V HA -0.005 4.115 4.120 -0.000 0.000 0.260 137 V C 1.841 177.951 176.094 0.026 0.000 1.100 137 V CA 1.901 64.254 62.300 0.088 0.000 1.122 137 V CB -0.623 31.285 31.823 0.143 0.000 0.721 137 V HN 0.800 nan 8.190 nan 0.000 0.483 138 G N -0.768 108.011 108.800 -0.036 0.000 2.443 138 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 138 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 138 G C 1.587 176.414 174.900 -0.123 0.000 1.131 138 G CA 0.887 45.935 45.100 -0.087 0.000 0.775 138 G HN 0.513 nan 8.290 nan 0.000 0.547 139 K N -0.258 120.076 120.400 -0.110 0.000 2.031 139 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 139 K C 2.340 178.905 176.600 -0.059 0.000 1.049 139 K CA 0.929 57.148 56.287 -0.114 0.000 0.939 139 K CB -0.220 32.231 32.500 -0.083 0.000 0.717 139 K HN 0.243 nan 8.250 nan 0.000 0.438 140 L N 0.861 122.075 121.223 -0.015 0.000 2.141 140 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 140 L C 2.047 178.902 176.870 -0.025 0.000 1.094 140 L CA 1.760 56.597 54.840 -0.004 0.000 0.763 140 L CB -0.440 41.645 42.059 0.044 0.000 0.908 140 L HN 0.200 nan 8.230 nan 0.000 0.437 141 A N -0.188 122.617 122.820 -0.024 0.000 1.855 141 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 141 A C 2.466 180.026 177.584 -0.041 0.000 1.191 141 A CA 1.668 53.686 52.037 -0.032 0.000 0.613 141 A CB -1.243 17.742 19.000 -0.025 0.000 0.829 141 A HN 0.539 nan 8.150 nan 0.000 0.442 142 A N -0.375 122.411 122.820 -0.056 0.000 1.933 142 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 142 A C 2.051 179.614 177.584 -0.035 0.000 1.175 142 A CA 1.916 53.921 52.037 -0.052 0.000 0.628 142 A CB -0.504 18.440 19.000 -0.093 0.000 0.814 142 A HN 0.710 nan 8.150 nan 0.000 0.444 143 E N -0.213 119.964 120.200 -0.039 0.000 2.072 143 E HA -0.010 4.339 4.350 -0.000 0.000 0.190 143 E C 2.068 178.652 176.600 -0.027 0.000 0.982 143 E CA 0.864 57.247 56.400 -0.028 0.000 0.803 143 E CB -0.283 29.400 29.700 -0.027 0.000 0.755 143 E HN 0.476 nan 8.360 nan 0.000 0.453 144 A N 1.104 123.902 122.820 -0.036 0.000 2.024 144 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 144 A C 2.057 179.620 177.584 -0.035 0.000 1.164 144 A CA 1.135 53.147 52.037 -0.043 0.000 0.643 144 A CB -0.291 18.672 19.000 -0.062 0.000 0.806 144 A HN 0.116 nan 8.150 nan 0.000 0.451 145 R N -1.677 118.806 120.500 -0.029 0.000 2.290 145 R HA 0.153 4.492 4.340 -0.000 0.000 0.197 145 R C 1.251 177.545 176.300 -0.011 0.000 0.913 145 R CA 0.711 56.799 56.100 -0.020 0.000 1.040 145 R CB -0.597 29.694 30.300 -0.016 0.000 0.992 145 R HN 0.806 nan 8.270 nan 0.000 0.500 146 G N 1.663 110.458 108.800 -0.009 0.000 2.221 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 146 G C -0.214 174.691 174.900 0.008 0.000 1.041 146 G CA 0.855 45.955 45.100 -0.001 0.000 0.807 146 G HN 0.246 nan 8.290 nan 0.000 0.502 147 T N 0.849 115.408 114.554 0.008 0.000 3.068 147 T HA 0.431 4.781 4.350 -0.000 0.000 0.364 147 T C 1.785 176.500 174.700 0.026 0.000 1.161 147 T CA -0.426 61.686 62.100 0.020 0.000 1.155 147 T CB 0.985 69.864 68.868 0.017 0.000 1.060 147 T HN 0.201 nan 8.240 nan 0.000 0.513 148 L N 1.873 123.127 121.223 0.052 0.000 2.064 148 L HA -0.152 4.188 4.340 -0.000 0.000 0.216 148 L C 2.674 179.629 176.870 0.142 0.000 1.077 148 L CA 1.170 56.068 54.840 0.097 0.000 0.766 148 L CB -0.695 41.454 42.059 0.150 0.000 0.890 148 L HN 0.440 nan 8.230 nan 0.000 0.435 149 V N 0.545 120.547 119.914 0.147 0.000 2.568 149 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 149 V C 2.273 178.426 176.094 0.099 0.000 1.072 149 V CA 1.483 63.900 62.300 0.194 0.000 1.084 149 V CB -0.195 31.701 31.823 0.123 0.000 0.676 149 V HN 0.361 nan 8.190 nan 0.000 0.469 150 L N -0.122 121.103 121.223 0.004 0.000 2.275 150 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 150 L C 2.417 179.198 176.870 -0.148 0.000 1.119 150 L CA 1.861 56.672 54.840 -0.048 0.000 0.790 150 L CB -0.661 41.370 42.059 -0.047 0.000 0.919 150 L HN 0.482 nan 8.230 nan 0.000 0.443 151 E N 0.715 120.724 120.200 -0.319 0.000 2.268 151 E HA -0.167 4.182 4.350 -0.000 0.000 0.195 151 E C 0.871 176.961 176.600 -0.850 0.000 0.995 151 E CA 0.949 56.944 56.400 -0.675 0.000 0.836 151 E CB 0.169 29.202 29.700 -1.111 0.000 0.763 151 E HN 0.466 nan 8.360 nan 0.000 0.491 152 F N 0.639 120.587 119.950 -0.005 0.000 2.772 152 F HA 0.334 4.861 4.527 0.000 0.000 0.302 152 F C -0.197 175.596 175.800 -0.012 0.000 1.136 152 F CA -0.313 57.682 58.000 -0.009 0.000 1.322 152 F CB 0.386 39.382 39.000 -0.008 0.000 0.967 152 F HN -0.132 nan 8.300 nan 0.000 0.513 153 L N -0.049 121.197 121.223 0.039 0.000 2.322 153 L HA 0.682 5.022 4.340 -0.000 0.000 0.279 153 L C 0.976 177.847 176.870 0.002 0.000 1.036 153 L CA -0.891 53.966 54.840 0.029 0.000 0.807 153 L CB 1.274 43.339 42.059 0.010 0.000 1.226 153 L HN 0.207 nan 8.230 nan 0.000 0.433 154 G N 0.513 109.313 108.800 -0.000 0.000 2.588 154 G HA2 0.300 4.260 3.960 -0.000 0.000 0.281 154 G HA3 0.300 4.260 3.960 -0.000 0.000 0.281 154 G C 0.786 175.667 174.900 -0.031 0.000 1.236 154 G CA -0.086 45.000 45.100 -0.023 0.000 0.969 154 G HN 0.691 nan 8.290 nan 0.000 0.504 155 T N 0.441 114.967 114.554 -0.047 0.000 2.516 155 T HA -0.237 4.113 4.350 -0.000 0.000 0.261 155 T C 2.445 177.134 174.700 -0.018 0.000 1.130 155 T CA 1.325 63.402 62.100 -0.039 0.000 1.193 155 T CB -0.343 68.495 68.868 -0.050 0.000 0.864 155 T HN 0.437 nan 8.240 nan 0.000 0.410 156 R N 1.397 121.883 120.500 -0.024 0.000 2.134 156 R HA -0.199 4.141 4.340 -0.000 0.000 0.248 156 R C 2.245 178.549 176.300 0.006 0.000 1.143 156 R CA 2.262 58.356 56.100 -0.010 0.000 0.957 156 R CB -0.798 29.483 30.300 -0.032 0.000 0.867 156 R HN 0.426 nan 8.270 nan 0.000 0.441 157 E N 0.136 120.335 120.200 -0.001 0.000 2.152 157 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 157 E C 1.771 178.390 176.600 0.032 0.000 0.983 157 E CA 0.567 56.980 56.400 0.023 0.000 0.818 157 E CB -0.334 29.371 29.700 0.008 0.000 0.758 157 E HN 0.268 nan 8.360 nan 0.000 0.467 158 L N -0.308 120.920 121.223 0.008 0.000 2.291 158 L HA 0.176 4.516 4.340 -0.000 0.000 0.214 158 L C 1.867 178.740 176.870 0.005 0.000 1.120 158 L CA 1.661 56.499 54.840 -0.003 0.000 0.799 158 L CB -0.553 41.497 42.059 -0.015 0.000 0.925 158 L HN 0.115 nan 8.230 nan 0.000 0.446 159 A N -1.436 121.398 122.820 0.024 0.000 2.016 159 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 159 A C 2.187 179.804 177.584 0.055 0.000 1.162 159 A CA 1.315 53.374 52.037 0.037 0.000 0.662 159 A CB -0.827 18.204 19.000 0.052 0.000 0.812 159 A HN 0.690 nan 8.150 nan 0.000 0.450 160 H N -0.082 118.945 119.070 -0.071 0.000 2.363 160 H HA 0.084 4.640 4.556 -0.000 0.000 0.301 160 H C 1.567 176.771 175.328 -0.207 0.000 1.074 160 H CA 1.321 57.262 56.048 -0.179 0.000 1.354 160 H CB 0.016 29.625 29.762 -0.255 0.000 1.397 160 H HN 0.175 nan 8.280 nan 0.000 0.516 161 R N 0.482 120.767 120.500 -0.358 0.000 2.328 161 R HA 0.072 4.411 4.340 -0.000 0.000 0.206 161 R C 0.530 176.796 176.300 -0.055 0.000 0.990 161 R CA 0.488 56.411 56.100 -0.295 0.000 1.085 161 R CB 0.188 30.399 30.300 -0.148 0.000 0.998 161 R HN 0.359 nan 8.270 nan 0.000 0.484 162 V N -1.399 118.512 119.914 -0.005 0.000 3.426 162 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 162 V C 1.429 177.593 176.094 0.116 0.000 1.530 162 V CA 0.251 62.583 62.300 0.053 0.000 1.021 162 V CB 0.372 32.203 31.823 0.014 0.000 0.824 162 V HN 0.080 nan 8.190 nan 0.000 0.432 163 L N -3.164 118.165 121.223 0.177 0.000 2.885 163 L HA 0.257 4.597 4.340 -0.000 0.000 0.251 163 L C 1.169 178.279 176.870 0.400 0.000 1.071 163 L CA 0.370 55.337 54.840 0.212 0.000 0.956 163 L CB 0.398 42.528 42.059 0.118 0.000 1.483 163 L HN 0.355 nan 8.230 nan 0.000 0.525 164 W N 0.454 121.799 121.300 0.075 0.000 1.848 164 W HA -0.288 4.372 4.660 -0.000 0.000 0.244 164 W C 1.374 177.977 176.519 0.139 0.000 0.982 164 W CA 0.847 58.291 57.345 0.164 0.000 0.441 164 W CB -1.875 27.641 29.460 0.093 0.000 1.988 164 W HN 0.252 nan 8.180 nan 0.000 1.381 165 S N 0.803 116.687 115.700 0.307 0.000 2.537 165 S HA -0.061 4.409 4.470 -0.000 0.000 0.280 165 S C 0.398 175.108 174.600 0.184 0.000 1.335 165 S CA -0.139 58.198 58.200 0.228 0.000 1.025 165 S CB 0.617 63.955 63.200 0.229 0.000 0.836 165 S HN 0.216 nan 8.310 nan 0.000 0.523 166 D N 0.503 120.990 120.400 0.145 0.000 2.412 166 D HA 0.042 4.682 4.640 -0.000 0.000 0.257 166 D C 0.324 176.669 176.300 0.074 0.000 1.217 166 D CA 0.172 54.230 54.000 0.096 0.000 0.897 166 D CB 0.169 41.014 40.800 0.075 0.000 1.132 166 D HN 0.559 nan 8.370 nan 0.000 0.493 167 L N 3.341 124.588 121.223 0.040 0.000 2.667 167 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 167 L C 2.357 179.228 176.870 0.003 0.000 1.138 167 L CA -0.202 54.650 54.840 0.020 0.000 0.921 167 L CB 0.462 42.511 42.059 -0.017 0.000 1.180 167 L HN 0.456 nan 8.230 nan 0.000 0.487 168 G N 0.292 109.095 108.800 0.006 0.000 2.476 168 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.218 168 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.218 168 G C 1.459 176.364 174.900 0.009 0.000 1.164 168 G CA 0.896 45.997 45.100 0.003 0.000 0.768 168 G HN 0.315 nan 8.290 nan 0.000 0.560 169 Q N -0.160 119.649 119.800 0.015 0.000 2.079 169 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 169 Q C 2.361 178.372 176.000 0.019 0.000 0.974 169 Q CA 1.189 57.001 55.803 0.015 0.000 0.840 169 Q CB -0.564 28.181 28.738 0.011 0.000 0.898 169 Q HN 0.375 nan 8.270 nan 0.000 0.430 170 L N 0.604 121.839 121.223 0.020 0.000 2.046 170 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 170 L C 1.358 178.244 176.870 0.026 0.000 1.077 170 L CA 2.163 57.018 54.840 0.026 0.000 0.747 170 L CB -0.665 41.410 42.059 0.028 0.000 0.896 170 L HN 0.215 nan 8.230 nan 0.000 0.432 171 D N -0.963 119.444 120.400 0.011 0.000 2.178 171 D HA -0.146 4.494 4.640 -0.000 0.000 0.202 171 D C 2.392 178.707 176.300 0.024 0.000 0.974 171 D CA 1.445 55.448 54.000 0.005 0.000 0.841 171 D CB -0.165 40.625 40.800 -0.016 0.000 0.953 171 D HN 0.576 nan 8.370 nan 0.000 0.478 172 S N 0.426 116.142 115.700 0.026 0.000 2.383 172 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 172 S C 2.224 176.858 174.600 0.057 0.000 1.026 172 S CA 0.496 58.716 58.200 0.033 0.000 0.981 172 S CB -0.553 62.662 63.200 0.024 0.000 0.818 172 S HN 0.231 nan 8.310 nan 0.000 0.472 173 I N 1.886 122.500 120.570 0.072 0.000 2.233 173 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 173 I C 2.898 179.149 176.117 0.224 0.000 1.093 173 I CA 1.487 62.861 61.300 0.123 0.000 1.380 173 I CB -0.431 37.645 38.000 0.127 0.000 1.067 173 I HN 0.366 nan 8.210 nan 0.000 0.413 174 E N 1.198 121.505 120.200 0.179 0.000 2.077 174 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 174 E C 2.361 179.049 176.600 0.147 0.000 0.989 174 E CA 1.281 57.777 56.400 0.161 0.000 0.800 174 E CB -0.239 29.455 29.700 -0.011 0.000 0.746 174 E HN 0.494 nan 8.360 nan 0.000 0.452 175 A N 2.129 125.002 122.820 0.089 0.000 1.986 175 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 175 A C 1.810 179.454 177.584 0.099 0.000 1.171 175 A CA 1.843 53.922 52.037 0.069 0.000 0.640 175 A CB -0.437 18.587 19.000 0.041 0.000 0.811 175 A HN 0.266 nan 8.150 nan 0.000 0.451 176 K N -1.855 118.622 120.400 0.129 0.000 2.861 176 K HA 0.111 4.431 4.320 -0.000 0.000 0.210 176 K C 0.976 177.672 176.600 0.160 0.000 1.112 176 K CA -0.626 55.728 56.287 0.112 0.000 1.076 176 K CB -0.159 32.376 32.500 0.059 0.000 0.853 176 K HN 0.519 nan 8.250 nan 0.000 0.463 177 W N 3.396 124.694 121.300 -0.003 0.000 2.325 177 W HA -0.252 4.408 4.660 -0.000 0.000 0.299 177 W C 1.509 178.027 176.519 -0.001 0.000 1.215 177 W CA 2.414 59.758 57.345 -0.002 0.000 1.244 177 W CB 0.292 29.757 29.460 0.007 0.000 1.140 177 W HN 0.529 nan 8.180 nan 0.000 0.523 178 E N 0.983 121.272 120.200 0.148 0.000 2.160 178 E HA -0.245 4.104 4.350 -0.000 0.000 0.195 178 E C 1.481 178.041 176.600 -0.067 0.000 0.991 178 E CA 1.619 58.039 56.400 0.033 0.000 0.810 178 E CB -0.837 28.903 29.700 0.066 0.000 0.742 178 E HN 0.323 nan 8.360 nan 0.000 0.466 179 K N 0.467 120.833 120.400 -0.057 0.000 2.356 179 K HA 0.287 4.607 4.320 -0.000 0.000 0.195 179 K C 0.730 177.250 176.600 -0.133 0.000 1.037 179 K CA 0.396 56.637 56.287 -0.077 0.000 1.014 179 K CB 0.480 32.959 32.500 -0.035 0.000 0.815 179 K HN 0.119 nan 8.250 nan 0.000 0.507 180 A N 2.139 124.838 122.820 -0.201 0.000 2.522 180 A HA 0.309 4.629 4.320 -0.000 0.000 0.256 180 A C 0.713 178.102 177.584 -0.325 0.000 1.086 180 A CA 0.037 51.918 52.037 -0.260 0.000 0.763 180 A CB -0.105 18.697 19.000 -0.331 0.000 1.024 180 A HN 0.288 nan 8.150 nan 0.000 0.502 181 G N 2.669 111.339 108.800 -0.217 0.000 2.684 181 G HA2 0.377 4.337 3.960 -0.000 0.000 0.255 181 G HA3 0.377 4.337 3.960 -0.000 0.000 0.255 181 G C -1.392 173.362 174.900 -0.242 0.000 1.219 181 G CA -0.815 44.167 45.100 -0.196 0.000 0.901 181 G HN 0.479 nan 8.290 nan 0.000 0.548 182 P HA -0.066 nan 4.420 nan 0.000 0.221 182 P C 1.468 178.667 177.300 -0.168 0.000 1.145 182 P CA 1.161 64.132 63.100 -0.214 0.000 0.795 182 P CB 0.301 31.904 31.700 -0.162 0.000 0.775 183 E N -0.216 119.923 120.200 -0.101 0.000 2.028 183 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 183 E C 1.902 178.480 176.600 -0.038 0.000 0.984 183 E CA 0.988 57.383 56.400 -0.008 0.000 0.800 183 E CB -0.268 29.454 29.700 0.037 0.000 0.758 183 E HN 0.391 nan 8.360 nan 0.000 0.448 184 E N 0.621 120.766 120.200 -0.092 0.000 2.204 184 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 184 E C 2.125 178.638 176.600 -0.145 0.000 0.989 184 E CA 0.660 56.995 56.400 -0.109 0.000 0.824 184 E CB 0.050 29.701 29.700 -0.082 0.000 0.756 184 E HN 0.262 nan 8.360 nan 0.000 0.477 185 Q N 0.283 119.925 119.800 -0.263 0.000 2.079 185 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 185 Q C 2.318 178.266 176.000 -0.088 0.000 0.974 185 Q CA 0.923 56.533 55.803 -0.322 0.000 0.840 185 Q CB -0.106 28.219 28.738 -0.689 0.000 0.898 185 Q HN 0.211 nan 8.270 nan 0.000 0.430 186 L N 1.054 122.161 121.223 -0.193 0.000 2.056 186 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 186 L C 2.151 178.846 176.870 -0.291 0.000 1.078 186 L CA 1.864 56.587 54.840 -0.195 0.000 0.749 186 L CB -0.355 41.656 42.059 -0.080 0.000 0.901 186 L HN 0.180 nan 8.230 nan 0.000 0.433 187 E N -0.556 119.298 120.200 -0.576 0.000 2.110 187 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 187 E C 2.056 178.424 176.600 -0.388 0.000 0.988 187 E CA 1.027 56.806 56.400 -1.034 0.000 0.804 187 E CB -0.129 28.974 29.700 -0.996 0.000 0.745 187 E HN 0.649 nan 8.360 nan 0.000 0.458 188 A N 1.002 123.754 122.820 -0.113 0.000 1.930 188 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 188 A C 2.339 179.969 177.584 0.075 0.000 1.175 188 A CA 1.525 53.592 52.037 0.051 0.000 0.627 188 A CB -0.564 18.595 19.000 0.266 0.000 0.815 188 A HN 0.391 nan 8.150 nan 0.000 0.443 189 A N -0.192 122.694 122.820 0.110 0.000 1.930 189 A HA 0.237 4.557 4.320 -0.000 0.000 0.217 189 A C 2.461 180.149 177.584 0.174 0.000 1.175 189 A CA 1.847 53.999 52.037 0.193 0.000 0.627 189 A CB -0.861 18.298 19.000 0.266 0.000 0.815 189 A HN 0.937 nan 8.150 nan 0.000 0.443 190 A N 0.050 122.923 122.820 0.087 0.000 1.873 190 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 190 A C 2.107 179.791 177.584 0.168 0.000 1.186 190 A CA 1.340 53.467 52.037 0.151 0.000 0.616 190 A CB -0.593 18.494 19.000 0.145 0.000 0.823 190 A HN 0.465 nan 8.150 nan 0.000 0.442 191 I N 0.007 120.622 120.570 0.075 0.000 2.069 191 I HA -0.317 3.853 4.170 -0.000 0.000 0.237 191 I C 2.463 178.722 176.117 0.236 0.000 1.053 191 I CA 2.013 63.397 61.300 0.139 0.000 1.311 191 I CB -0.525 37.507 38.000 0.054 0.000 1.030 191 I HN 0.448 nan 8.210 nan 0.000 0.398 192 E N 0.545 120.838 120.200 0.155 0.000 2.268 192 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 192 E C 2.209 178.900 176.600 0.153 0.000 0.995 192 E CA 0.954 57.434 56.400 0.134 0.000 0.836 192 E CB -0.283 29.459 29.700 0.070 0.000 0.763 192 E HN 0.641 nan 8.360 nan 0.000 0.491 193 G N 0.681 109.600 108.800 0.199 0.000 2.422 193 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 193 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 193 G C 1.199 176.242 174.900 0.238 0.000 1.140 193 G CA 0.346 45.572 45.100 0.210 0.000 0.775 193 G HN 0.340 nan 8.290 nan 0.000 0.545 194 W N 0.991 122.346 121.300 0.091 0.000 2.481 194 W HA 0.210 4.870 4.660 -0.000 0.000 0.293 194 W C 2.223 178.788 176.519 0.077 0.000 1.201 194 W CA 0.540 57.937 57.345 0.086 0.000 1.328 194 W CB -0.244 29.265 29.460 0.082 0.000 1.112 194 W HN 0.071 nan 8.180 nan 0.000 0.546 195 L N 0.593 121.920 121.223 0.173 0.000 2.043 195 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 195 L C 2.207 179.019 176.870 -0.096 0.000 1.075 195 L CA 1.028 55.855 54.840 -0.022 0.000 0.752 195 L CB -0.926 41.210 42.059 0.129 0.000 0.891 195 L HN 0.019 nan 8.230 nan 0.000 0.432 196 I N -1.033 119.524 120.570 -0.021 0.000 2.546 196 I HA -0.151 4.019 4.170 -0.000 0.000 0.255 196 I C 2.501 178.610 176.117 -0.013 0.000 1.163 196 I CA 0.911 62.206 61.300 -0.009 0.000 1.457 196 I CB -0.924 37.077 38.000 0.001 0.000 1.092 196 I HN 0.033 nan 8.210 nan 0.000 0.434 197 V N 1.441 121.310 119.914 -0.075 0.000 2.343 197 V HA -0.255 3.864 4.120 -0.000 0.000 0.247 197 V C 2.316 178.340 176.094 -0.117 0.000 1.051 197 V CA 1.641 63.895 62.300 -0.076 0.000 1.036 197 V CB -0.644 31.099 31.823 -0.135 0.000 0.654 197 V HN 0.449 nan 8.190 nan 0.000 0.451 198 N N -0.065 118.439 118.700 -0.326 0.000 2.188 198 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 198 N C 1.814 177.255 175.510 -0.115 0.000 1.018 198 N CA 1.261 54.131 53.050 -0.300 0.000 0.858 198 N CB -0.158 38.021 38.487 -0.513 0.000 0.989 198 N HN 0.336 nan 8.380 nan 0.000 0.426 199 V N 0.968 120.848 119.914 -0.057 0.000 2.287 199 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 199 V C 2.113 178.245 176.094 0.063 0.000 1.053 199 V CA 1.400 63.705 62.300 0.008 0.000 1.027 199 V CB -0.464 31.378 31.823 0.031 0.000 0.646 199 V HN 0.531 nan 8.190 nan 0.000 0.447 200 W N 0.936 122.190 121.300 -0.077 0.000 2.409 200 W HA -0.135 4.525 4.660 -0.000 0.000 0.299 200 W C 2.092 178.578 176.519 -0.057 0.000 1.203 200 W CA 1.654 58.966 57.345 -0.055 0.000 1.298 200 W CB -0.290 29.145 29.460 -0.041 0.000 1.127 200 W HN 0.355 nan 8.180 nan 0.000 0.528 201 D N 0.268 120.697 120.400 0.050 0.000 2.104 201 D HA -0.288 4.352 4.640 -0.000 0.000 0.194 201 D C 2.056 178.258 176.300 -0.162 0.000 0.994 201 D CA 1.981 55.942 54.000 -0.064 0.000 0.830 201 D CB -0.731 40.062 40.800 -0.011 0.000 0.959 201 D HN 0.370 nan 8.370 nan 0.000 0.452 202 Q N 0.290 120.017 119.800 -0.121 0.000 2.030 202 Q HA -0.151 4.188 4.340 -0.000 0.000 0.204 202 Q C 2.457 178.356 176.000 -0.168 0.000 0.986 202 Q CA 1.150 56.882 55.803 -0.119 0.000 0.843 202 Q CB -0.174 28.518 28.738 -0.077 0.000 0.904 202 Q HN 0.267 nan 8.270 nan 0.000 0.420 203 L N 0.522 121.619 121.223 -0.210 0.000 2.083 203 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 203 L C 2.743 179.399 176.870 -0.357 0.000 1.083 203 L CA 1.474 56.164 54.840 -0.249 0.000 0.752 203 L CB -0.461 41.458 42.059 -0.234 0.000 0.899 203 L HN 0.359 nan 8.230 nan 0.000 0.433 204 S N -1.875 113.486 115.700 -0.565 0.000 2.439 204 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 204 S C 1.412 175.825 174.600 -0.312 0.000 1.029 204 S CA 0.451 58.322 58.200 -0.547 0.000 0.946 204 S CB -0.221 62.445 63.200 -0.891 0.000 0.797 204 S HN 0.274 nan 8.310 nan 0.000 0.504 205 D N 1.956 122.203 120.400 -0.255 0.000 2.348 205 D HA 0.140 4.779 4.640 -0.000 0.000 0.216 205 D C 0.853 177.080 176.300 -0.122 0.000 0.970 205 D CA 0.448 54.358 54.000 -0.149 0.000 0.889 205 D CB -0.243 40.491 40.800 -0.109 0.000 0.912 205 D HN 0.633 nan 8.370 nan 0.000 0.524 206 E N 0.000 120.115 120.200 -0.142 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.334 56.400 -0.109 0.000 0.976 206 E CB 0.000 29.631 29.700 -0.116 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440