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 1b95_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.486 174.600 -0.190 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 L N 1.388 122.344 121.223 -0.444 0.000 2.017 3 L HA 0.202 4.559 4.340 0.028 0.000 0.208 3 L C 2.619 179.324 176.870 -0.275 0.000 1.073 3 L CA 2.174 56.595 54.840 -0.697 0.000 0.745 3 L CB -0.723 41.014 42.059 -0.537 0.000 0.894 3 L HN 0.867 nan 8.230 nan 0.000 0.432 4 R N -0.420 119.963 120.500 -0.194 0.000 2.083 4 R HA -0.177 4.179 4.340 0.028 0.000 0.237 4 R C 2.439 178.566 176.300 -0.289 0.000 1.137 4 R CA 1.920 57.785 56.100 -0.392 0.000 0.951 4 R CB -0.391 29.580 30.300 -0.548 0.000 0.851 4 R HN 0.730 nan 8.270 nan 0.000 0.434 5 S N 0.419 116.007 115.700 -0.187 0.000 2.356 5 S HA -0.139 4.348 4.470 0.028 0.000 0.223 5 S C 1.517 176.065 174.600 -0.087 0.000 1.032 5 S CA 1.384 59.506 58.200 -0.130 0.000 1.005 5 S CB -0.384 62.767 63.200 -0.080 0.000 0.867 5 S HN 0.302 nan 8.310 nan 0.000 0.449 6 D N 1.556 121.925 120.400 -0.052 0.000 2.104 6 D HA -0.040 4.617 4.640 0.028 0.000 0.194 6 D C 1.928 178.215 176.300 -0.023 0.000 0.994 6 D CA 0.973 54.975 54.000 0.003 0.000 0.830 6 D CB -0.615 40.244 40.800 0.098 0.000 0.959 6 D HN 0.330 nan 8.370 nan 0.000 0.452 7 L N 0.683 121.865 121.223 -0.068 0.000 1.989 7 L HA -0.139 4.218 4.340 0.028 0.000 0.211 7 L C 2.134 178.968 176.870 -0.059 0.000 1.071 7 L CA 1.371 56.174 54.840 -0.061 0.000 0.749 7 L CB -0.832 41.189 42.059 -0.063 0.000 0.890 7 L HN -0.016 nan 8.230 nan 0.000 0.431 8 I N 0.024 120.533 120.570 -0.102 0.000 2.286 8 I HA -0.260 3.927 4.170 0.028 0.000 0.248 8 I C 2.121 178.238 176.117 -0.000 0.000 1.115 8 I CA 1.321 62.575 61.300 -0.078 0.000 1.392 8 I CB -0.748 37.168 38.000 -0.141 0.000 1.065 8 I HN 0.370 nan 8.210 nan 0.000 0.418 9 N N 1.153 119.849 118.700 -0.007 0.000 2.104 9 N HA -0.136 4.621 4.740 0.028 0.000 0.190 9 N C 1.883 177.456 175.510 0.104 0.000 1.024 9 N CA 1.767 54.849 53.050 0.052 0.000 0.853 9 N CB -0.618 37.886 38.487 0.028 0.000 1.008 9 N HN 0.526 nan 8.380 nan 0.000 0.424 10 A N 0.739 123.595 122.820 0.061 0.000 1.897 10 A HA 0.006 4.343 4.320 0.028 0.000 0.215 10 A C 2.358 179.986 177.584 0.073 0.000 1.181 10 A CA 0.754 52.825 52.037 0.056 0.000 0.620 10 A CB -0.660 18.349 19.000 0.015 0.000 0.821 10 A HN 0.206 nan 8.150 nan 0.000 0.443 11 L N -2.187 119.078 121.223 0.071 0.000 2.012 11 L HA -0.216 4.140 4.340 0.028 0.000 0.210 11 L C 2.600 179.567 176.870 0.162 0.000 1.073 11 L CA 1.930 56.831 54.840 0.103 0.000 0.748 11 L CB -0.696 41.391 42.059 0.046 0.000 0.891 11 L HN 0.555 nan 8.230 nan 0.000 0.431 12 Y N 0.853 121.172 120.300 0.031 0.000 2.224 12 Y HA -0.311 4.255 4.550 0.027 0.000 0.289 12 Y C 2.299 178.243 175.900 0.074 0.000 1.146 12 Y CA 1.991 60.117 58.100 0.043 0.000 1.182 12 Y CB -0.172 38.304 38.460 0.026 0.000 0.983 12 Y HN 0.308 nan 8.280 nan 0.000 0.524 13 D N -0.520 119.964 120.400 0.140 0.000 2.103 13 D HA -0.199 4.458 4.640 0.028 0.000 0.199 13 D C 2.054 178.421 176.300 0.111 0.000 0.978 13 D CA 1.505 55.557 54.000 0.088 0.000 0.829 13 D CB -0.175 40.696 40.800 0.118 0.000 0.981 13 D HN 0.370 nan 8.370 nan 0.000 0.464 14 E N -0.162 120.139 120.200 0.167 0.000 2.110 14 E HA -0.220 4.147 4.350 0.028 0.000 0.193 14 E C 1.760 178.605 176.600 0.407 0.000 0.988 14 E CA 1.218 57.792 56.400 0.291 0.000 0.804 14 E CB -0.263 29.509 29.700 0.119 0.000 0.745 14 E HN 0.279 nan 8.360 nan 0.000 0.458 15 N N 0.117 118.974 118.700 0.262 0.000 2.120 15 N HA -0.182 4.575 4.740 0.028 0.000 0.188 15 N C 1.480 177.007 175.510 0.028 0.000 1.024 15 N CA 1.582 54.716 53.050 0.140 0.000 0.852 15 N CB 0.007 38.507 38.487 0.021 0.000 1.003 15 N HN 0.207 nan 8.380 nan 0.000 0.424 16 Q N -1.139 118.624 119.800 -0.062 0.000 2.472 16 Q HA 0.044 4.401 4.340 0.028 0.000 0.208 16 Q C 1.134 177.120 176.000 -0.024 0.000 0.958 16 Q CA 0.641 56.385 55.803 -0.097 0.000 0.932 16 Q CB 0.309 28.917 28.738 -0.216 0.000 1.007 16 Q HN 0.344 nan 8.270 nan 0.000 0.508 17 K N -1.380 119.049 120.400 0.049 0.000 2.424 17 K HA 0.127 4.464 4.320 0.028 0.000 0.198 17 K C -0.404 176.133 176.600 -0.106 0.000 1.190 17 K CA 0.233 56.497 56.287 -0.038 0.000 0.935 17 K CB 0.781 33.249 32.500 -0.052 0.000 1.087 17 K HN -0.040 nan 8.250 nan 0.000 0.524 18 Y N 0.851 121.224 120.300 0.122 0.000 2.457 18 Y HA 0.362 4.929 4.550 0.028 0.000 0.333 18 Y C -0.564 175.394 175.900 0.096 0.000 1.119 18 Y CA -0.925 57.275 58.100 0.165 0.000 1.143 18 Y CB 1.554 40.226 38.460 0.353 0.000 1.230 18 Y HN -0.152 nan 8.280 nan 0.000 0.469 19 D N 1.121 121.670 120.400 0.248 0.000 2.936 19 D HA 0.308 4.964 4.640 0.028 0.000 0.238 19 D C -1.137 175.267 176.300 0.173 0.000 1.248 19 D CA -0.361 53.745 54.000 0.177 0.000 0.903 19 D CB 2.624 43.509 40.800 0.141 0.000 1.544 19 D HN 0.166 nan 8.370 nan 0.000 0.543 20 V N 1.607 121.611 119.914 0.150 0.000 2.715 20 V HA 0.077 4.213 4.120 0.028 0.000 0.299 20 V C 1.103 177.253 176.094 0.093 0.000 1.054 20 V CA -0.261 62.111 62.300 0.119 0.000 1.077 20 V CB 1.287 33.137 31.823 0.045 0.000 0.972 20 V HN 0.802 nan 8.190 nan 0.000 0.484 21 C N 2.327 121.651 119.300 0.039 0.000 2.800 21 C HA 0.685 5.162 4.460 0.028 0.000 0.379 21 C C 1.105 176.077 174.990 -0.029 0.000 1.304 21 C CA 0.371 59.372 59.018 -0.029 0.000 1.960 21 C CB -0.217 27.491 27.740 -0.053 0.000 2.599 21 C HN 1.141 nan 8.230 nan 0.000 0.578 22 G N 0.601 109.407 108.800 0.011 0.000 2.320 22 G HA2 0.419 4.396 3.960 0.028 0.000 0.296 22 G HA3 0.419 4.396 3.960 0.028 0.000 0.296 22 G C -1.476 173.462 174.900 0.064 0.000 1.306 22 G CA -0.466 44.656 45.100 0.036 0.000 0.836 22 G HN 0.447 nan 8.290 nan 0.000 0.517 23 I N -1.058 119.573 120.570 0.103 0.000 2.396 23 I HA 0.839 5.025 4.170 0.028 0.000 0.292 23 I C -0.264 175.961 176.117 0.179 0.000 0.999 23 I CA -0.912 60.448 61.300 0.100 0.000 1.310 23 I CB 1.640 39.666 38.000 0.043 0.000 1.404 23 I HN 0.592 nan 8.210 nan 0.000 0.496 24 I N 5.188 125.837 120.570 0.131 0.000 2.562 24 I HA 0.495 4.681 4.170 0.028 0.000 0.301 24 I C 0.384 176.585 176.117 0.140 0.000 1.003 24 I CA -0.278 61.114 61.300 0.153 0.000 1.127 24 I CB 1.977 40.035 38.000 0.096 0.000 1.304 24 I HN 0.970 nan 8.210 nan 0.000 0.446 25 S N 5.085 120.893 115.700 0.179 0.000 2.738 25 S HA 0.581 5.068 4.470 0.028 0.000 0.284 25 S C 0.918 175.569 174.600 0.084 0.000 1.146 25 S CA -0.106 58.173 58.200 0.132 0.000 0.997 25 S CB 1.538 64.857 63.200 0.198 0.000 1.081 25 S HN 0.794 nan 8.310 nan 0.000 0.553 26 A N -0.020 122.836 122.820 0.060 0.000 2.066 26 A HA 0.084 4.420 4.320 0.028 0.000 0.218 26 A C 1.649 179.259 177.584 0.043 0.000 1.157 26 A CA 1.101 53.163 52.037 0.043 0.000 0.670 26 A CB -0.876 18.142 19.000 0.030 0.000 0.804 26 A HN 0.831 nan 8.150 nan 0.000 0.453 27 E N -1.316 118.916 120.200 0.053 0.000 2.481 27 E HA 0.301 4.668 4.350 0.028 0.000 0.195 27 E C 1.211 177.838 176.600 0.044 0.000 1.047 27 E CA 0.722 57.149 56.400 0.045 0.000 0.867 27 E CB -0.015 29.715 29.700 0.049 0.000 0.858 27 E HN 0.702 nan 8.360 nan 0.000 0.513 28 G N 0.745 109.578 108.800 0.055 0.000 2.176 28 G HA2 -0.319 3.657 3.960 0.028 0.000 0.232 28 G HA3 -0.319 3.657 3.960 0.028 0.000 0.232 28 G C 0.225 175.150 174.900 0.041 0.000 0.986 28 G CA -0.023 45.104 45.100 0.046 0.000 0.643 28 G HN 0.203 nan 8.290 nan 0.000 0.522 29 K N 0.333 120.764 120.400 0.051 0.000 2.249 29 K HA 0.611 4.947 4.320 0.028 0.000 0.280 29 K C 0.249 176.837 176.600 -0.020 0.000 1.033 29 K CA -0.357 55.909 56.287 -0.035 0.000 0.946 29 K CB 0.425 32.870 32.500 -0.090 0.000 1.005 29 K HN 0.272 nan 8.250 nan 0.000 0.469 30 I N 4.215 124.726 120.570 -0.098 0.000 2.377 30 I HA 0.209 4.396 4.170 0.028 0.000 0.293 30 I C -1.005 175.053 176.117 -0.098 0.000 0.987 30 I CA -0.916 60.391 61.300 0.012 0.000 1.185 30 I CB 0.968 39.004 38.000 0.059 0.000 1.341 30 I HN 0.462 nan 8.210 nan 0.000 0.455 31 Y N 6.274 126.618 120.300 0.073 0.000 2.334 31 Y HA 0.414 4.983 4.550 0.031 0.000 0.336 31 Y C -2.264 173.667 175.900 0.053 0.000 0.960 31 Y CA -2.956 55.186 58.100 0.069 0.000 1.164 31 Y CB 0.732 39.212 38.460 0.034 0.000 1.155 31 Y HN 0.363 nan 8.280 nan 0.000 0.478 32 P HA -0.007 nan 4.420 nan 0.000 0.267 32 P C -0.351 176.988 177.300 0.065 0.000 1.201 32 P CA 0.116 63.273 63.100 0.096 0.000 0.775 32 P CB 0.766 32.536 31.700 0.117 0.000 0.854 33 L N 0.903 122.132 121.223 0.009 0.000 2.421 33 L HA 0.516 4.873 4.340 0.028 0.000 0.263 33 L C 1.428 178.281 176.870 -0.029 0.000 1.122 33 L CA -0.416 54.412 54.840 -0.020 0.000 0.804 33 L CB 0.331 42.362 42.059 -0.046 0.000 1.150 33 L HN 0.414 nan 8.230 nan 0.000 0.457 34 G N -0.653 108.118 108.800 -0.048 0.000 2.528 34 G HA2 0.315 4.291 3.960 0.028 0.000 0.289 34 G HA3 0.315 4.291 3.960 0.028 0.000 0.289 34 G C 0.562 175.420 174.900 -0.069 0.000 1.192 34 G CA -0.029 45.042 45.100 -0.047 0.000 0.921 34 G HN 0.704 nan 8.290 nan 0.000 0.512 35 S N -1.079 114.590 115.700 -0.051 0.000 2.556 35 S HA 0.107 4.594 4.470 0.028 0.000 0.216 35 S C 0.307 174.886 174.600 -0.035 0.000 0.970 35 S CA 0.181 58.356 58.200 -0.041 0.000 0.912 35 S CB -0.171 63.022 63.200 -0.012 0.000 0.790 35 S HN 0.699 nan 8.310 nan 0.000 0.504 36 D N 0.367 120.735 120.400 -0.054 0.000 2.442 36 D HA 0.275 4.932 4.640 0.028 0.000 0.254 36 D C 0.569 176.869 176.300 -0.000 0.000 1.069 36 D CA -0.585 53.409 54.000 -0.009 0.000 1.017 36 D CB 0.571 41.357 40.800 -0.025 0.000 1.172 36 D HN -0.060 nan 8.370 nan 0.000 0.561 37 T N -0.452 114.177 114.554 0.124 0.000 2.867 37 T HA -0.139 4.228 4.350 0.028 0.000 0.268 37 T C 1.634 176.362 174.700 0.046 0.000 1.057 37 T CA 1.337 63.541 62.100 0.173 0.000 1.136 37 T CB -0.120 68.914 68.868 0.276 0.000 0.874 37 T HN 0.466 nan 8.240 nan 0.000 0.466 38 K N 0.730 121.141 120.400 0.018 0.000 2.063 38 K HA -0.099 4.238 4.320 0.028 0.000 0.208 38 K C 2.126 178.691 176.600 -0.059 0.000 1.048 38 K CA 1.087 57.370 56.287 -0.006 0.000 0.928 38 K CB -0.219 32.279 32.500 -0.004 0.000 0.713 38 K HN 0.156 nan 8.250 nan 0.000 0.442 39 V N 1.395 121.250 119.914 -0.098 0.000 2.283 39 V HA -0.225 3.911 4.120 0.028 0.000 0.243 39 V C 2.266 178.195 176.094 -0.275 0.000 1.039 39 V CA 1.531 63.739 62.300 -0.153 0.000 1.016 39 V CB -0.365 31.371 31.823 -0.145 0.000 0.650 39 V HN 0.306 nan 8.190 nan 0.000 0.449 40 L N 0.945 121.936 121.223 -0.388 0.000 2.093 40 L HA -0.139 4.218 4.340 0.028 0.000 0.208 40 L C 2.778 179.216 176.870 -0.720 0.000 1.085 40 L CA 1.677 56.051 54.840 -0.777 0.000 0.755 40 L CB -0.795 40.681 42.059 -0.970 0.000 0.904 40 L HN 0.564 nan 8.230 nan 0.000 0.435 41 S N -1.190 114.369 115.700 -0.235 0.000 2.356 41 S HA -0.208 4.278 4.470 0.028 0.000 0.223 41 S C 1.968 176.519 174.600 -0.081 0.000 1.032 41 S CA 1.760 59.939 58.200 -0.035 0.000 1.005 41 S CB -0.915 62.335 63.200 0.084 0.000 0.867 41 S HN 0.336 nan 8.310 nan 0.000 0.449 42 T N 3.179 117.665 114.554 -0.113 0.000 2.652 42 T HA -0.029 4.337 4.350 0.028 0.000 0.267 42 T C 1.772 176.402 174.700 -0.116 0.000 1.039 42 T CA 1.612 63.663 62.100 -0.083 0.000 1.153 42 T CB -0.464 68.355 68.868 -0.082 0.000 0.863 42 T HN 0.277 nan 8.240 nan 0.000 0.428 43 I N 0.926 121.341 120.570 -0.259 0.000 2.163 43 I HA -0.092 4.095 4.170 0.028 0.000 0.243 43 I C 2.114 178.125 176.117 -0.177 0.000 1.085 43 I CA 1.311 62.448 61.300 -0.272 0.000 1.347 43 I CB -1.563 36.159 38.000 -0.464 0.000 1.044 43 I HN 0.189 nan 8.210 nan 0.000 0.408 44 F N 1.321 121.130 119.950 -0.235 0.000 2.293 44 F HA -0.097 4.450 4.527 0.033 0.000 0.300 44 F C 2.541 178.276 175.800 -0.109 0.000 1.086 44 F CA 0.567 58.326 58.000 -0.401 0.000 1.375 44 F CB -1.057 37.420 39.000 -0.873 0.000 1.045 44 F HN 0.195 nan 8.300 nan 0.000 0.516 45 E N 0.457 120.749 120.200 0.154 0.000 2.047 45 E HA -0.157 4.210 4.350 0.028 0.000 0.191 45 E C 2.439 179.178 176.600 0.232 0.000 0.987 45 E CA 1.095 57.628 56.400 0.222 0.000 0.799 45 E CB -0.597 29.193 29.700 0.150 0.000 0.752 45 E HN 0.389 nan 8.360 nan 0.000 0.449 46 L N 0.011 121.326 121.223 0.153 0.000 2.093 46 L HA -0.139 4.217 4.340 0.028 0.000 0.208 46 L C 2.495 179.459 176.870 0.157 0.000 1.085 46 L CA 0.772 55.694 54.840 0.137 0.000 0.755 46 L CB -0.429 41.679 42.059 0.081 0.000 0.904 46 L HN 0.048 nan 8.230 nan 0.000 0.435 47 F N 0.642 120.608 119.950 0.027 0.000 2.171 47 F HA -0.208 4.334 4.527 0.025 0.000 0.300 47 F C 2.501 178.315 175.800 0.023 0.000 1.090 47 F CA 1.638 59.645 58.000 0.013 0.000 1.293 47 F CB -0.043 38.970 39.000 0.021 0.000 1.013 47 F HN -0.067 nan 8.300 nan 0.000 0.486 48 S N 0.110 115.910 115.700 0.166 0.000 2.461 48 S HA -0.040 4.447 4.470 0.028 0.000 0.228 48 S C 1.835 176.382 174.600 -0.089 0.000 1.005 48 S CA 0.365 58.608 58.200 0.071 0.000 0.942 48 S CB -0.211 63.133 63.200 0.241 0.000 0.776 48 S HN 0.367 nan 8.310 nan 0.000 0.514 49 R N 1.671 122.168 120.500 -0.005 0.000 2.094 49 R HA -0.110 4.247 4.340 0.028 0.000 0.239 49 R C -0.602 175.619 176.300 -0.133 0.000 1.137 49 R CA 1.840 57.918 56.100 -0.037 0.000 0.943 49 R CB -1.824 28.580 30.300 0.173 0.000 0.850 49 R HN 0.392 nan 8.270 nan 0.000 0.433 50 P HA -0.123 nan 4.420 nan 0.000 0.219 50 P C 1.328 178.532 177.300 -0.160 0.000 1.150 50 P CA 1.399 64.419 63.100 -0.133 0.000 0.814 50 P CB -0.075 31.531 31.700 -0.156 0.000 0.787 51 I N -0.424 120.026 120.570 -0.201 0.000 2.163 51 I HA -0.207 3.980 4.170 0.028 0.000 0.240 51 I C 2.689 178.717 176.117 -0.148 0.000 1.081 51 I CA 1.272 62.471 61.300 -0.168 0.000 1.353 51 I CB -0.723 37.178 38.000 -0.166 0.000 1.054 51 I HN -0.204 nan 8.210 nan 0.000 0.407 52 I N 0.947 121.386 120.570 -0.219 0.000 2.163 52 I HA -0.347 3.840 4.170 0.028 0.000 0.243 52 I C 2.396 178.404 176.117 -0.182 0.000 1.085 52 I CA 1.826 62.969 61.300 -0.262 0.000 1.347 52 I CB -0.601 37.061 38.000 -0.564 0.000 1.044 52 I HN 0.331 nan 8.210 nan 0.000 0.408 53 N N 1.151 119.753 118.700 -0.163 0.000 2.069 53 N HA -0.243 4.514 4.740 0.028 0.000 0.191 53 N C 1.839 177.324 175.510 -0.043 0.000 1.031 53 N CA 1.593 54.597 53.050 -0.076 0.000 0.852 53 N CB -0.130 38.330 38.487 -0.046 0.000 1.018 53 N HN 0.163 nan 8.380 nan 0.000 0.423 54 K N 0.078 120.447 120.400 -0.052 0.000 2.001 54 K HA -0.147 4.189 4.320 0.028 0.000 0.214 54 K C 1.810 178.414 176.600 0.007 0.000 1.050 54 K CA 1.539 57.810 56.287 -0.027 0.000 0.934 54 K CB -0.234 32.241 32.500 -0.042 0.000 0.718 54 K HN 0.168 nan 8.250 nan 0.000 0.443 55 I N 1.360 121.934 120.570 0.005 0.000 2.163 55 I HA -0.233 3.953 4.170 0.028 0.000 0.243 55 I C 2.628 178.815 176.117 0.118 0.000 1.085 55 I CA 1.523 62.862 61.300 0.065 0.000 1.347 55 I CB -1.761 36.254 38.000 0.026 0.000 1.044 55 I HN 0.263 nan 8.210 nan 0.000 0.408 56 A N 0.344 123.191 122.820 0.045 0.000 1.892 56 A HA -0.274 4.062 4.320 0.028 0.000 0.218 56 A C 2.382 180.062 177.584 0.160 0.000 1.188 56 A CA 2.080 54.168 52.037 0.085 0.000 0.631 56 A CB -0.816 18.200 19.000 0.027 0.000 0.822 56 A HN 0.497 nan 8.150 nan 0.000 0.447 57 E N -0.457 119.793 120.200 0.084 0.000 2.085 57 E HA -0.240 4.127 4.350 0.028 0.000 0.194 57 E C 2.109 178.746 176.600 0.061 0.000 0.994 57 E CA 1.454 57.888 56.400 0.057 0.000 0.801 57 E CB -0.125 29.587 29.700 0.019 0.000 0.743 57 E HN 0.608 nan 8.360 nan 0.000 0.453 58 K N -0.050 120.391 120.400 0.068 0.000 2.211 58 K HA -0.186 4.151 4.320 0.028 0.000 0.204 58 K C 1.066 177.621 176.600 -0.076 0.000 1.047 58 K CA 1.306 57.595 56.287 0.004 0.000 0.935 58 K CB -0.081 32.432 32.500 0.021 0.000 0.728 58 K HN 0.361 nan 8.250 nan 0.000 0.452 59 H N -1.151 117.984 119.070 0.109 0.000 2.520 59 H HA 0.106 4.679 4.556 0.028 0.000 0.284 59 H C 0.677 176.090 175.328 0.141 0.000 1.037 59 H CA 0.513 56.666 56.048 0.176 0.000 1.168 59 H CB 0.812 30.754 29.762 0.300 0.000 1.497 59 H HN 0.527 nan 8.280 nan 0.000 0.547 60 G N 1.042 109.911 108.800 0.114 0.000 2.153 60 G HA2 -0.314 3.663 3.960 0.028 0.000 0.252 60 G HA3 -0.314 3.663 3.960 0.028 0.000 0.252 60 G C -0.364 174.475 174.900 -0.101 0.000 0.994 60 G CA 0.026 45.112 45.100 -0.023 0.000 0.698 60 G HN 0.371 nan 8.290 nan 0.000 0.521 61 Y N -0.324 119.956 120.300 -0.034 0.000 2.310 61 Y HA 0.601 5.168 4.550 0.028 0.000 0.326 61 Y C 1.366 177.175 175.900 -0.152 0.000 1.151 61 Y CA -0.777 57.265 58.100 -0.097 0.000 1.195 61 Y CB 0.784 39.214 38.460 -0.049 0.000 1.210 61 Y HN 0.167 nan 8.280 nan 0.000 0.483 62 I N 3.369 123.838 120.570 -0.168 0.000 2.519 62 I HA 0.251 4.438 4.170 0.028 0.000 0.287 62 I C -0.695 175.385 176.117 -0.062 0.000 1.047 62 I CA -0.615 60.546 61.300 -0.230 0.000 1.381 62 I CB 0.719 38.360 38.000 -0.597 0.000 1.417 62 I HN 0.172 nan 8.210 nan 0.000 0.540 63 V N 5.610 125.540 119.914 0.026 0.000 2.384 63 V HA 0.372 4.508 4.120 0.028 0.000 0.287 63 V C -0.236 175.963 176.094 0.175 0.000 1.020 63 V CA -0.561 61.812 62.300 0.123 0.000 0.850 63 V CB 1.367 33.258 31.823 0.113 0.000 0.987 63 V HN 0.708 nan 8.190 nan 0.000 0.436 64 E N 3.232 123.581 120.200 0.248 0.000 2.234 64 E HA 0.509 4.876 4.350 0.028 0.000 0.266 64 E C -0.988 175.726 176.600 0.190 0.000 0.877 64 E CA -0.627 55.916 56.400 0.239 0.000 0.758 64 E CB 2.567 32.471 29.700 0.339 0.000 1.170 64 E HN 0.711 nan 8.360 nan 0.000 0.415 65 E N 2.599 122.865 120.200 0.109 0.000 2.227 65 E HA 0.346 4.713 4.350 0.028 0.000 0.268 65 E C -2.400 174.196 176.600 -0.006 0.000 0.990 65 E CA -2.320 54.074 56.400 -0.010 0.000 0.856 65 E CB 0.985 30.651 29.700 -0.057 0.000 1.159 65 E HN 0.190 nan 8.360 nan 0.000 0.401 66 P HA -0.019 nan 4.420 nan 0.000 0.265 66 P C -0.321 176.949 177.300 -0.049 0.000 1.193 66 P CA 0.314 63.401 63.100 -0.021 0.000 0.765 66 P CB 0.549 32.243 31.700 -0.011 0.000 0.823 67 K N 0.803 121.161 120.400 -0.070 0.000 2.356 67 K HA 0.024 4.360 4.320 0.028 0.000 0.195 67 K C 0.417 176.937 176.600 -0.134 0.000 1.037 67 K CA 0.714 56.952 56.287 -0.082 0.000 1.014 67 K CB 0.225 32.682 32.500 -0.071 0.000 0.815 67 K HN 0.562 nan 8.250 nan 0.000 0.507 68 Q N 0.499 120.158 119.800 -0.234 0.000 2.353 68 Q HA 0.261 4.618 4.340 0.028 0.000 0.268 68 Q C -0.953 174.897 176.000 -0.250 0.000 1.045 68 Q CA -0.709 54.906 55.803 -0.314 0.000 0.811 68 Q CB 2.124 30.519 28.738 -0.573 0.000 1.305 68 Q HN -0.008 nan 8.270 nan 0.000 0.447 69 Q N 1.179 120.899 119.800 -0.132 0.000 2.474 69 Q HA 0.043 4.399 4.340 0.028 0.000 0.256 69 Q C -0.284 175.723 176.000 0.012 0.000 1.048 69 Q CA 0.079 55.855 55.803 -0.045 0.000 0.922 69 Q CB 0.244 28.967 28.738 -0.026 0.000 1.288 69 Q HN 0.616 nan 8.270 nan 0.000 0.484 70 N N 0.165 118.919 118.700 0.091 0.000 2.818 70 N HA -0.142 4.615 4.740 0.028 0.000 0.250 70 N C -1.733 173.993 175.510 0.361 0.000 1.108 70 N CA 0.833 53.988 53.050 0.176 0.000 0.745 70 N CB -1.280 37.297 38.487 0.151 0.000 1.104 70 N HN 0.452 nan 8.380 nan 0.000 0.557 71 H N -0.717 118.394 119.070 0.068 0.000 2.589 71 H HA 0.460 5.029 4.556 0.023 0.000 0.351 71 H C -0.673 174.720 175.328 0.109 0.000 1.074 71 H CA -0.669 55.435 56.048 0.093 0.000 1.203 71 H CB 0.646 30.434 29.762 0.044 0.000 1.558 71 H HN 0.195 nan 8.280 nan 0.000 0.522 72 Y N 5.495 125.813 120.300 0.031 0.000 2.335 72 Y HA 0.474 5.035 4.550 0.020 0.000 0.323 72 Y C -2.705 173.113 175.900 -0.137 0.000 1.224 72 Y CA -2.175 55.873 58.100 -0.086 0.000 1.241 72 Y CB 1.235 39.557 38.460 -0.230 0.000 1.235 72 Y HN 0.464 nan 8.280 nan 0.000 0.492 73 P HA 0.193 nan 4.420 nan 0.000 0.304 73 P C -0.507 176.551 177.300 -0.403 0.000 1.310 73 P CA -0.111 62.381 63.100 -1.012 0.000 0.796 73 P CB 1.502 32.404 31.700 -1.330 0.000 1.297 74 D N -0.902 119.297 120.400 -0.335 0.000 2.117 74 D HA -0.034 4.623 4.640 0.028 0.000 0.197 74 D C 0.135 175.991 176.300 -0.741 0.000 0.987 74 D CA 1.865 55.581 54.000 -0.473 0.000 0.829 74 D CB -0.276 40.288 40.800 -0.393 0.000 0.961 74 D HN 0.332 nan 8.370 nan 0.000 0.460 75 F N -0.664 119.246 119.950 -0.067 0.000 2.547 75 F HA 0.332 4.879 4.527 0.033 0.000 0.316 75 F C -0.031 175.756 175.800 -0.022 0.000 1.121 75 F CA -0.824 57.165 58.000 -0.018 0.000 0.911 75 F CB 2.179 41.178 39.000 -0.001 0.000 1.179 75 F HN -0.510 nan 8.300 nan 0.000 0.443 76 T N 4.661 119.357 114.554 0.237 0.000 2.772 76 T HA 0.607 4.974 4.350 0.028 0.000 0.288 76 T C -0.727 174.125 174.700 0.253 0.000 0.994 76 T CA -0.393 61.860 62.100 0.255 0.000 0.951 76 T CB 0.616 69.697 68.868 0.355 0.000 0.933 76 T HN 0.193 nan 8.240 nan 0.000 0.447 77 L N 4.986 126.302 121.223 0.155 0.000 2.317 77 L HA 0.736 5.093 4.340 0.028 0.000 0.281 77 L C -0.743 176.329 176.870 0.337 0.000 1.024 77 L CA -0.614 54.322 54.840 0.159 0.000 0.810 77 L CB 0.878 42.882 42.059 -0.091 0.000 1.240 77 L HN 0.739 nan 8.230 nan 0.000 0.427 78 Y N 0.136 120.571 120.300 0.225 0.000 2.583 78 Y HA 0.572 5.137 4.550 0.026 0.000 0.330 78 Y C -1.567 174.264 175.900 -0.115 0.000 1.185 78 Y CA -1.746 56.400 58.100 0.075 0.000 1.107 78 Y CB 0.807 39.170 38.460 -0.162 0.000 1.344 78 Y HN 0.443 nan 8.280 nan 0.000 0.463 79 K N 4.029 124.234 120.400 -0.325 0.000 2.143 79 K HA 0.383 4.719 4.320 0.028 0.000 0.272 79 K C -2.191 174.316 176.600 -0.154 0.000 1.001 79 K CA -1.873 54.171 56.287 -0.406 0.000 0.915 79 K CB 1.211 33.439 32.500 -0.453 0.000 1.047 79 K HN 0.445 nan 8.250 nan 0.000 0.458 80 P HA -0.180 nan 4.420 nan 0.000 0.222 80 P C 0.685 177.973 177.300 -0.019 0.000 1.147 80 P CA 1.137 64.225 63.100 -0.021 0.000 0.790 80 P CB 0.150 31.816 31.700 -0.057 0.000 0.780 81 S N -1.352 114.308 115.700 -0.065 0.000 2.527 81 S HA 0.028 4.515 4.470 0.028 0.000 0.222 81 S C 0.828 175.397 174.600 -0.053 0.000 0.985 81 S CA 0.172 58.337 58.200 -0.058 0.000 0.921 81 S CB -0.568 62.586 63.200 -0.075 0.000 0.772 81 S HN 0.160 nan 8.310 nan 0.000 0.529 82 E N 1.565 121.734 120.200 -0.053 0.000 3.666 82 E HA 0.225 4.591 4.350 0.028 0.000 0.230 82 E C -2.230 174.342 176.600 -0.048 0.000 1.235 82 E CA -1.724 54.645 56.400 -0.051 0.000 1.096 82 E CB 1.509 31.172 29.700 -0.062 0.000 1.287 82 E HN 0.278 nan 8.360 nan 0.000 0.406 83 P HA -0.117 nan 4.420 nan 0.000 0.218 83 P C 0.481 177.621 177.300 -0.268 0.000 1.149 83 P CA 1.014 64.017 63.100 -0.162 0.000 0.817 83 P CB 0.346 31.965 31.700 -0.134 0.000 0.785 84 N N -0.513 118.081 118.700 -0.178 0.000 2.295 84 N HA 0.072 4.828 4.740 0.028 0.000 0.221 84 N C 0.313 175.727 175.510 -0.161 0.000 1.129 84 N CA 0.253 53.196 53.050 -0.180 0.000 0.836 84 N CB -0.107 38.316 38.487 -0.107 0.000 1.040 84 N HN 0.127 nan 8.380 nan 0.000 0.494 85 K N 0.225 120.531 120.400 -0.156 0.000 3.084 85 K HA 0.198 4.535 4.320 0.028 0.000 0.210 85 K C -0.466 176.061 176.600 -0.121 0.000 1.137 85 K CA -0.244 55.979 56.287 -0.106 0.000 1.010 85 K CB 0.699 33.177 32.500 -0.037 0.000 0.806 85 K HN 0.029 nan 8.250 nan 0.000 0.460 86 K N 0.966 121.194 120.400 -0.286 0.000 2.258 86 K HA 0.289 4.625 4.320 0.028 0.000 0.264 86 K C 0.024 176.496 176.600 -0.214 0.000 1.007 86 K CA 0.086 56.172 56.287 -0.336 0.000 0.941 86 K CB 0.944 32.923 32.500 -0.868 0.000 0.966 86 K HN 0.106 nan 8.250 nan 0.000 0.480 87 I N 1.617 122.094 120.570 -0.156 0.000 2.389 87 I HA 0.258 4.445 4.170 0.028 0.000 0.288 87 I C -0.352 175.642 176.117 -0.205 0.000 0.999 87 I CA -0.807 60.284 61.300 -0.348 0.000 1.129 87 I CB 1.884 39.464 38.000 -0.700 0.000 1.288 87 I HN 0.584 nan 8.210 nan 0.000 0.444 88 A N 7.896 130.535 122.820 -0.302 0.000 2.290 88 A HA 0.845 5.182 4.320 0.028 0.000 0.310 88 A C -0.568 176.874 177.584 -0.237 0.000 1.202 88 A CA -0.354 51.505 52.037 -0.296 0.000 0.837 88 A CB 0.492 19.167 19.000 -0.542 0.000 1.139 88 A HN 0.695 nan 8.150 nan 0.000 0.509 89 I N 1.926 122.432 120.570 -0.107 0.000 2.466 89 I HA 0.333 4.519 4.170 0.028 0.000 0.289 89 I C -1.204 174.973 176.117 0.100 0.000 1.026 89 I CA -0.442 60.906 61.300 0.080 0.000 1.078 89 I CB 2.263 40.374 38.000 0.184 0.000 1.249 89 I HN 0.513 nan 8.210 nan 0.000 0.429 90 D N 6.198 126.681 120.400 0.138 0.000 2.505 90 D HA 0.559 5.216 4.640 0.028 0.000 0.249 90 D C -0.698 175.711 176.300 0.182 0.000 1.082 90 D CA -0.221 53.863 54.000 0.141 0.000 0.839 90 D CB 2.124 43.049 40.800 0.207 0.000 1.317 90 D HN 0.268 nan 8.370 nan 0.000 0.497 91 I N 3.676 124.372 120.570 0.210 0.000 2.315 91 I HA 0.268 4.455 4.170 0.028 0.000 0.291 91 I C 0.084 176.329 176.117 0.212 0.000 1.006 91 I CA -0.626 60.811 61.300 0.229 0.000 1.265 91 I CB 0.626 38.831 38.000 0.341 0.000 1.387 91 I HN -0.076 nan 8.210 nan 0.000 0.475 92 K N 4.752 125.252 120.400 0.166 0.000 2.259 92 K HA 0.685 5.022 4.320 0.028 0.000 0.252 92 K C -0.693 176.143 176.600 0.393 0.000 0.936 92 K CA -0.742 55.694 56.287 0.248 0.000 0.810 92 K CB 2.127 34.764 32.500 0.227 0.000 1.143 92 K HN 0.417 nan 8.250 nan 0.000 0.427 93 T N 0.324 115.155 114.554 0.462 0.000 2.893 93 T HA 0.554 4.920 4.350 0.028 0.000 0.293 93 T C -0.576 174.319 174.700 0.325 0.000 1.027 93 T CA -0.546 61.849 62.100 0.492 0.000 0.988 93 T CB 2.137 71.306 68.868 0.502 0.000 1.043 93 T HN 0.580 nan 8.240 nan 0.000 0.461 94 T N 1.185 115.828 114.554 0.148 0.000 2.816 94 T HA 0.696 5.062 4.350 0.028 0.000 0.299 94 T C -1.840 172.731 174.700 -0.216 0.000 1.230 94 T CA -0.706 61.325 62.100 -0.115 0.000 1.007 94 T CB 1.059 69.599 68.868 -0.547 0.000 1.289 94 T HN 0.586 nan 8.240 nan 0.000 0.508 95 Y N -0.425 119.600 120.300 -0.457 0.000 2.650 95 Y HA 0.871 5.434 4.550 0.021 0.000 0.331 95 Y C -0.279 175.381 175.900 -0.400 0.000 1.082 95 Y CA -0.880 56.760 58.100 -0.767 0.000 1.171 95 Y CB 1.622 39.550 38.460 -0.887 0.000 1.326 95 Y HN 0.621 nan 8.280 nan 0.000 0.513 96 T N 0.348 114.747 114.554 -0.257 0.000 2.916 96 T HA 0.313 4.679 4.350 0.028 0.000 0.305 96 T C -0.435 174.320 174.700 0.092 0.000 1.119 96 T CA -0.702 61.294 62.100 -0.174 0.000 1.008 96 T CB 1.249 70.039 68.868 -0.130 0.000 1.129 96 T HN 0.885 nan 8.240 nan 0.000 0.480 97 N N 1.266 120.025 118.700 0.098 0.000 2.415 97 N HA 0.161 4.918 4.740 0.028 0.000 0.176 97 N C -0.083 175.477 175.510 0.084 0.000 1.042 97 N CA 0.225 53.362 53.050 0.144 0.000 0.902 97 N CB 0.271 38.847 38.487 0.149 0.000 0.986 97 N HN 0.550 nan 8.380 nan 0.000 0.447 98 K N 0.483 120.914 120.400 0.052 0.000 2.513 98 K HA 0.307 4.644 4.320 0.028 0.000 0.251 98 K C -1.404 175.218 176.600 0.037 0.000 0.939 98 K CA -0.685 55.629 56.287 0.046 0.000 0.793 98 K CB 1.855 34.380 32.500 0.042 0.000 1.241 98 K HN -0.219 nan 8.250 nan 0.000 0.431 99 E N 2.344 122.568 120.200 0.040 0.000 2.900 99 E HA -0.212 4.155 4.350 0.028 0.000 0.259 99 E C -0.292 176.335 176.600 0.044 0.000 0.918 99 E CA 1.470 57.891 56.400 0.034 0.000 0.960 99 E CB -0.061 29.658 29.700 0.031 0.000 0.908 99 E HN 0.791 nan 8.360 nan 0.000 0.511 100 N N 2.193 120.926 118.700 0.055 0.000 2.816 100 N HA -0.197 4.560 4.740 0.028 0.000 0.247 100 N C -0.954 174.653 175.510 0.162 0.000 1.100 100 N CA 0.156 53.277 53.050 0.119 0.000 0.687 100 N CB -0.283 38.267 38.487 0.106 0.000 1.003 100 N HN 0.522 nan 8.380 nan 0.000 0.554 101 E N 0.462 120.701 120.200 0.066 0.000 2.292 101 E HA 0.303 4.670 4.350 0.028 0.000 0.258 101 E C -0.089 176.417 176.600 -0.156 0.000 1.115 101 E CA -0.614 55.783 56.400 -0.006 0.000 0.929 101 E CB 0.996 30.670 29.700 -0.043 0.000 1.161 101 E HN 0.109 nan 8.360 nan 0.000 0.453 102 K N 1.407 121.595 120.400 -0.354 0.000 2.326 102 K HA 0.248 4.585 4.320 0.028 0.000 0.275 102 K C 0.027 176.433 176.600 -0.324 0.000 1.018 102 K CA 0.121 56.087 56.287 -0.536 0.000 0.962 102 K CB 0.312 32.335 32.500 -0.796 0.000 0.953 102 K HN 0.380 nan 8.250 nan 0.000 0.475 103 I N -1.018 119.429 120.570 -0.205 0.000 3.108 103 I HA 0.582 4.769 4.170 0.028 0.000 0.312 103 I C -1.065 175.096 176.117 0.074 0.000 1.095 103 I CA -1.127 60.089 61.300 -0.140 0.000 1.000 103 I CB 2.225 40.069 38.000 -0.261 0.000 1.229 103 I HN 0.535 nan 8.210 nan 0.000 0.454 104 K N 1.579 121.939 120.400 -0.068 0.000 2.551 104 K HA 0.625 4.961 4.320 0.028 0.000 0.269 104 K C -2.194 174.289 176.600 -0.195 0.000 0.949 104 K CA -0.688 55.672 56.287 0.122 0.000 0.849 104 K CB 2.171 34.806 32.500 0.226 0.000 1.411 104 K HN 0.572 nan 8.250 nan 0.000 0.432 105 F N 0.267 120.316 119.950 0.166 0.000 2.611 105 F HA 0.425 4.964 4.527 0.019 0.000 0.324 105 F C 0.033 175.903 175.800 0.116 0.000 1.061 105 F CA -0.756 57.319 58.000 0.125 0.000 0.954 105 F CB 2.394 41.482 39.000 0.147 0.000 1.301 105 F HN 0.602 nan 8.300 nan 0.000 0.482 106 T N 0.159 114.892 114.554 0.299 0.000 2.767 106 T HA 0.534 4.901 4.350 0.028 0.000 0.288 106 T C -0.259 174.550 174.700 0.182 0.000 0.963 106 T CA -0.592 61.616 62.100 0.180 0.000 1.019 106 T CB 0.566 69.511 68.868 0.128 0.000 0.923 106 T HN 0.529 nan 8.240 nan 0.000 0.468 107 L N 3.100 124.386 121.223 0.106 0.000 3.073 107 L HA 0.514 4.870 4.340 0.028 0.000 0.242 107 L C 1.234 178.139 176.870 0.057 0.000 1.317 107 L CA -0.402 54.498 54.840 0.100 0.000 1.081 107 L CB -0.736 41.370 42.059 0.079 0.000 1.456 107 L HN 1.240 nan 8.230 nan 0.000 0.525 108 G N -0.530 108.302 108.800 0.053 0.000 2.730 108 G HA2 -0.074 3.903 3.960 0.028 0.000 0.686 108 G HA3 -0.074 3.903 3.960 0.028 0.000 0.686 108 G C 0.051 174.860 174.900 -0.152 0.000 1.343 108 G CA -0.680 44.429 45.100 0.015 0.000 0.826 108 G HN 0.444 nan 8.290 nan 0.000 0.582 109 G N -1.021 107.616 108.800 -0.272 0.000 2.606 109 G HA2 0.593 4.570 3.960 0.028 0.000 0.252 109 G HA3 0.593 4.570 3.960 0.028 0.000 0.252 109 G C 0.569 175.200 174.900 -0.448 0.000 1.206 109 G CA 0.589 45.455 45.100 -0.391 0.000 0.861 109 G HN 1.859 nan 8.290 nan 0.000 0.561 110 Y N -2.237 117.863 120.300 -0.333 0.000 2.481 110 Y HA 0.315 4.884 4.550 0.031 0.000 0.247 110 Y C 1.636 177.397 175.900 -0.232 0.000 1.151 110 Y CA 0.230 58.164 58.100 -0.276 0.000 1.238 110 Y CB -0.070 38.353 38.460 -0.061 0.000 1.179 110 Y HN 0.444 nan 8.280 nan 0.000 0.524 111 T N -3.026 111.315 114.554 -0.356 0.000 3.091 111 T HA 0.298 4.665 4.350 0.028 0.000 0.277 111 T C 0.913 175.439 174.700 -0.289 0.000 0.996 111 T CA 0.342 62.290 62.100 -0.253 0.000 0.897 111 T CB -0.309 68.412 68.868 -0.245 0.000 1.109 111 T HN 0.355 nan 8.240 nan 0.000 0.534 112 S N 1.797 117.227 115.700 -0.450 0.000 3.325 112 S HA 0.286 4.772 4.470 0.028 0.000 0.174 112 S C 1.459 175.811 174.600 -0.413 0.000 0.791 112 S CA 0.109 58.070 58.200 -0.399 0.000 1.138 112 S CB -1.049 61.914 63.200 -0.395 0.000 0.696 112 S HN 0.332 nan 8.310 nan 0.000 0.698 113 F N 2.550 122.347 119.950 -0.255 0.000 2.333 113 F HA 0.195 4.734 4.527 0.020 0.000 0.300 113 F C 2.142 177.578 175.800 -0.606 0.000 1.083 113 F CA 0.469 58.281 58.000 -0.314 0.000 1.395 113 F CB -1.123 37.746 39.000 -0.217 0.000 1.056 113 F HN 0.380 nan 8.300 nan 0.000 0.529 114 I N -0.812 119.287 120.570 -0.785 0.000 3.111 114 I HA 0.068 4.254 4.170 0.028 0.000 0.272 114 I C 1.950 177.835 176.117 -0.386 0.000 1.268 114 I CA 1.077 61.957 61.300 -0.699 0.000 1.467 114 I CB -0.256 37.406 38.000 -0.564 0.000 1.087 114 I HN 0.050 nan 8.210 nan 0.000 0.467 115 R N 0.279 120.611 120.500 -0.280 0.000 2.394 115 R HA 0.261 4.617 4.340 0.028 0.000 0.220 115 R C 0.042 176.288 176.300 -0.090 0.000 0.887 115 R CA -0.087 55.928 56.100 -0.141 0.000 1.034 115 R CB 0.289 30.529 30.300 -0.100 0.000 1.179 115 R HN 0.265 nan 8.270 nan 0.000 0.561 116 N N 0.602 119.243 118.700 -0.098 0.000 2.504 116 N HA 0.041 4.798 4.740 0.028 0.000 0.280 116 N C -0.253 175.274 175.510 0.029 0.000 1.052 116 N CA -0.144 52.891 53.050 -0.024 0.000 0.887 116 N CB 1.389 39.862 38.487 -0.024 0.000 1.323 116 N HN -0.165 nan 8.380 nan 0.000 0.509 117 N N 1.708 120.459 118.700 0.086 0.000 2.133 117 N HA -0.191 4.565 4.740 0.028 0.000 0.193 117 N C 0.898 176.531 175.510 0.205 0.000 1.012 117 N CA 2.449 55.611 53.050 0.185 0.000 0.871 117 N CB 0.159 38.749 38.487 0.173 0.000 1.011 117 N HN 0.708 nan 8.380 nan 0.000 0.435 118 T N -3.872 110.761 114.554 0.132 0.000 3.228 118 T HA 0.255 4.622 4.350 0.028 0.000 0.278 118 T C 0.175 174.914 174.700 0.064 0.000 1.014 118 T CA -0.564 61.604 62.100 0.113 0.000 0.904 118 T CB 0.029 68.949 68.868 0.087 0.000 1.110 118 T HN 0.009 nan 8.240 nan 0.000 0.541 119 K N 1.940 122.378 120.400 0.064 0.000 2.285 119 K HA 0.304 4.640 4.320 0.028 0.000 0.286 119 K C -0.307 176.307 176.600 0.024 0.000 1.072 119 K CA -0.267 56.031 56.287 0.019 0.000 0.913 119 K CB -0.075 32.419 32.500 -0.011 0.000 1.067 119 K HN 0.254 nan 8.250 nan 0.000 0.479 120 N N 2.084 120.718 118.700 -0.111 0.000 2.740 120 N HA -0.246 4.510 4.740 0.028 0.000 0.248 120 N C -1.120 174.254 175.510 -0.227 0.000 1.062 120 N CA 0.908 53.817 53.050 -0.235 0.000 0.704 120 N CB -1.029 37.477 38.487 0.032 0.000 0.968 120 N HN 0.545 nan 8.380 nan 0.000 0.547 121 I N -1.616 118.752 120.570 -0.337 0.000 2.722 121 I HA 0.299 4.485 4.170 0.028 0.000 0.295 121 I C 1.011 177.109 176.117 -0.032 0.000 1.161 121 I CA -0.960 60.294 61.300 -0.077 0.000 1.032 121 I CB 1.564 39.621 38.000 0.096 0.000 1.244 121 I HN -0.174 nan 8.210 nan 0.000 0.421 122 V N 5.910 125.890 119.914 0.111 0.000 2.407 122 V HA -0.142 3.995 4.120 0.028 0.000 0.248 122 V C -0.017 176.010 176.094 -0.111 0.000 1.055 122 V CA 1.563 63.914 62.300 0.085 0.000 1.049 122 V CB -0.833 31.051 31.823 0.102 0.000 0.662 122 V HN 0.601 nan 8.190 nan 0.000 0.455 123 Y N -1.859 118.572 120.300 0.218 0.000 2.545 123 Y HA 0.514 5.080 4.550 0.027 0.000 0.348 123 Y C -2.457 173.584 175.900 0.236 0.000 1.002 123 Y CA -3.135 55.042 58.100 0.129 0.000 1.039 123 Y CB 1.318 39.721 38.460 -0.095 0.000 1.271 123 Y HN -0.090 nan 8.280 nan 0.000 0.467 124 P HA -0.104 nan 4.420 nan 0.000 0.261 124 P C 0.587 178.133 177.300 0.410 0.000 1.173 124 P CA 0.559 63.833 63.100 0.290 0.000 0.760 124 P CB 0.280 32.093 31.700 0.188 0.000 0.783 125 F N 4.290 124.425 119.950 0.307 0.000 2.192 125 F HA -0.246 4.296 4.527 0.026 0.000 0.301 125 F C 1.675 177.695 175.800 0.367 0.000 1.079 125 F CA 2.121 60.346 58.000 0.376 0.000 1.303 125 F CB -0.253 38.911 39.000 0.274 0.000 1.024 125 F HN 0.321 nan 8.300 nan 0.000 0.494 126 D N -0.448 120.119 120.400 0.278 0.000 2.378 126 D HA -0.159 4.497 4.640 0.028 0.000 0.227 126 D C 1.408 177.719 176.300 0.017 0.000 1.012 126 D CA 0.694 54.769 54.000 0.126 0.000 0.905 126 D CB -0.830 40.061 40.800 0.151 0.000 0.895 126 D HN 0.485 nan 8.370 nan 0.000 0.532 127 Q N -1.048 118.735 119.800 -0.029 0.000 2.392 127 Q HA 0.064 4.421 4.340 0.028 0.000 0.203 127 Q C -0.347 175.436 176.000 -0.361 0.000 0.917 127 Q CA 0.110 55.782 55.803 -0.219 0.000 0.939 127 Q CB 0.296 28.832 28.738 -0.337 0.000 1.063 127 Q HN 0.370 nan 8.270 nan 0.000 0.516 128 Y N 0.313 120.470 120.300 -0.237 0.000 2.320 128 Y HA 0.116 4.685 4.550 0.031 0.000 0.334 128 Y C 0.931 176.642 175.900 -0.315 0.000 1.055 128 Y CA -0.839 57.056 58.100 -0.342 0.000 1.143 128 Y CB 0.793 38.957 38.460 -0.495 0.000 1.193 128 Y HN 0.031 nan 8.280 nan 0.000 0.477 129 I N -0.284 120.206 120.570 -0.134 0.000 4.018 129 I HA 0.599 4.786 4.170 0.028 0.000 0.337 129 I C 0.473 176.543 176.117 -0.078 0.000 1.327 129 I CA -0.317 60.937 61.300 -0.078 0.000 1.100 129 I CB -0.064 37.911 38.000 -0.040 0.000 1.025 129 I HN 0.353 nan 8.210 nan 0.000 0.396 130 A N 0.165 122.837 122.820 -0.247 0.000 2.547 130 A HA 0.724 5.060 4.320 0.028 0.000 0.297 130 A C -1.420 175.798 177.584 -0.610 0.000 1.056 130 A CA -0.450 51.432 52.037 -0.257 0.000 0.688 130 A CB 0.884 19.744 19.000 -0.235 0.000 1.282 130 A HN 0.275 nan 8.150 nan 0.000 0.400 131 H N 1.522 120.600 119.070 0.013 0.000 2.860 131 H HA 0.329 4.901 4.556 0.027 0.000 0.312 131 H C -1.448 174.038 175.328 0.263 0.000 0.995 131 H CA -0.218 55.881 56.048 0.084 0.000 1.311 131 H CB 0.770 30.671 29.762 0.232 0.000 1.478 131 H HN 0.667 nan 8.280 nan 0.000 0.508 132 W N 2.988 124.360 121.300 0.119 0.000 2.578 132 W HA 0.395 5.069 4.660 0.024 0.000 0.346 132 W C -0.096 176.467 176.519 0.073 0.000 1.075 132 W CA -0.936 56.448 57.345 0.065 0.000 1.233 132 W CB 1.082 30.545 29.460 0.004 0.000 1.358 132 W HN 0.315 nan 8.180 nan 0.000 0.574 133 I N 3.922 124.657 120.570 0.274 0.000 2.382 133 I HA 0.278 4.465 4.170 0.028 0.000 0.286 133 I C -0.203 175.915 176.117 0.001 0.000 1.002 133 I CA -1.404 59.974 61.300 0.130 0.000 1.135 133 I CB 0.888 38.936 38.000 0.081 0.000 1.288 133 I HN 0.205 nan 8.210 nan 0.000 0.448 134 I N 5.745 126.281 120.570 -0.057 0.000 2.291 134 I HA 0.312 4.498 4.170 0.028 0.000 0.292 134 I C 0.857 176.676 176.117 -0.498 0.000 1.064 134 I CA -0.028 61.125 61.300 -0.244 0.000 1.269 134 I CB 1.084 39.028 38.000 -0.093 0.000 1.418 134 I HN 0.637 nan 8.210 nan 0.000 0.485 135 G N 5.802 113.912 108.800 -1.149 0.000 2.343 135 G HA2 0.518 4.494 3.960 0.028 0.000 0.319 135 G HA3 0.518 4.494 3.960 0.028 0.000 0.319 135 G C -1.322 173.008 174.900 -0.951 0.000 1.126 135 G CA -0.232 44.045 45.100 -1.372 0.000 0.889 135 G HN 0.370 nan 8.290 nan 0.000 0.457 136 Y N 1.061 121.228 120.300 -0.221 0.000 2.364 136 Y HA 0.494 5.060 4.550 0.028 0.000 0.340 136 Y C 0.043 175.976 175.900 0.054 0.000 0.975 136 Y CA -0.689 57.312 58.100 -0.165 0.000 1.089 136 Y CB 2.713 40.963 38.460 -0.349 0.000 1.192 136 Y HN 0.336 nan 8.280 nan 0.000 0.454 137 V N 4.680 124.680 119.914 0.142 0.000 2.487 137 V HA 0.389 4.526 4.120 0.028 0.000 0.298 137 V C -1.043 175.108 176.094 0.094 0.000 1.028 137 V CA -1.108 61.247 62.300 0.092 0.000 0.860 137 V CB 0.802 32.659 31.823 0.056 0.000 0.991 137 V HN 0.650 nan 8.190 nan 0.000 0.427 138 Y N 1.267 121.618 120.300 0.086 0.000 2.524 138 Y HA 0.819 5.380 4.550 0.018 0.000 0.344 138 Y C -0.018 175.972 175.900 0.151 0.000 1.012 138 Y CA -1.053 57.110 58.100 0.104 0.000 1.068 138 Y CB 1.544 40.106 38.460 0.169 0.000 1.249 138 Y HN 0.440 nan 8.280 nan 0.000 0.468 139 T N 4.189 118.896 114.554 0.256 0.000 2.743 139 T HA 0.305 4.672 4.350 0.028 0.000 0.293 139 T C -0.108 174.797 174.700 0.342 0.000 0.945 139 T CA -0.627 61.585 62.100 0.187 0.000 1.030 139 T CB 0.263 69.213 68.868 0.138 0.000 0.912 139 T HN 0.663 nan 8.240 nan 0.000 0.483 140 R N 2.468 123.132 120.500 0.273 0.000 2.590 140 R HA 0.365 4.722 4.340 0.028 0.000 0.274 140 R C -1.033 175.379 176.300 0.185 0.000 1.061 140 R CA -0.015 56.268 56.100 0.304 0.000 1.081 140 R CB 0.279 30.657 30.300 0.130 0.000 0.984 140 R HN 0.404 nan 8.270 nan 0.000 0.448 141 V N 3.807 123.812 119.914 0.152 0.000 2.577 141 V HA 0.417 4.554 4.120 0.028 0.000 0.303 141 V C -0.262 175.855 176.094 0.039 0.000 1.042 141 V CA -0.947 61.397 62.300 0.074 0.000 0.872 141 V CB 1.678 33.527 31.823 0.042 0.000 0.998 141 V HN 1.022 nan 8.190 nan 0.000 0.423 142 A N 3.528 126.361 122.820 0.023 0.000 2.462 142 A HA 0.501 4.837 4.320 0.028 0.000 0.243 142 A C 0.674 178.258 177.584 0.000 0.000 1.076 142 A CA 0.146 52.189 52.037 0.009 0.000 0.773 142 A CB -0.006 18.998 19.000 0.008 0.000 1.010 142 A HN 0.806 nan 8.150 nan 0.000 0.493 143 T N 2.353 116.906 114.554 -0.003 0.000 2.932 143 T HA 0.403 4.770 4.350 0.028 0.000 0.312 143 T C 0.545 175.245 174.700 -0.000 0.000 1.071 143 T CA 0.449 62.547 62.100 -0.004 0.000 1.128 143 T CB 0.071 68.937 68.868 -0.003 0.000 0.984 143 T HN 0.795 nan 8.240 nan 0.000 0.549 144 R N 1.537 122.039 120.500 0.002 0.000 2.912 144 R HA 0.539 4.895 4.340 0.028 0.000 0.262 144 R C 1.158 177.465 176.300 0.012 0.000 1.057 144 R CA -1.203 54.901 56.100 0.005 0.000 0.981 144 R CB 1.119 31.421 30.300 0.004 0.000 1.201 144 R HN 0.428 nan 8.270 nan 0.000 0.484 145 K N 0.662 121.068 120.400 0.010 0.000 2.077 145 K HA -0.232 4.104 4.320 0.028 0.000 0.213 145 K C 1.484 178.095 176.600 0.019 0.000 1.051 145 K CA 2.653 58.945 56.287 0.009 0.000 0.929 145 K CB -0.316 32.185 32.500 0.002 0.000 0.715 145 K HN 0.718 nan 8.250 nan 0.000 0.451 146 S N -0.122 115.601 115.700 0.038 0.000 2.537 146 S HA -0.107 4.379 4.470 0.028 0.000 0.240 146 S C 1.712 176.406 174.600 0.157 0.000 0.981 146 S CA 1.179 59.432 58.200 0.088 0.000 0.948 146 S CB -0.215 63.058 63.200 0.121 0.000 0.759 146 S HN 0.448 nan 8.310 nan 0.000 0.531 147 S N 0.832 116.593 115.700 0.101 0.000 2.575 147 S HA 0.290 4.777 4.470 0.028 0.000 0.215 147 S C 1.190 175.844 174.600 0.090 0.000 0.966 147 S CA -0.386 57.883 58.200 0.115 0.000 0.911 147 S CB -0.553 62.677 63.200 0.050 0.000 0.780 147 S HN 0.550 nan 8.310 nan 0.000 0.514 148 L N 0.958 122.210 121.223 0.049 0.000 2.607 148 L HA 0.359 4.715 4.340 0.028 0.000 0.228 148 L C 0.637 177.503 176.870 -0.007 0.000 1.123 148 L CA -0.233 54.621 54.840 0.024 0.000 0.890 148 L CB -0.343 41.721 42.059 0.008 0.000 1.103 148 L HN 0.366 nan 8.230 nan 0.000 0.468 149 K N -0.619 119.751 120.400 -0.051 0.000 2.306 149 K HA 0.605 4.942 4.320 0.028 0.000 0.236 149 K C -0.131 176.342 176.600 -0.212 0.000 1.013 149 K CA -0.762 55.431 56.287 -0.158 0.000 0.857 149 K CB 1.182 33.520 32.500 -0.268 0.000 1.214 149 K HN -0.111 nan 8.250 nan 0.000 0.449 150 T N -1.450 112.932 114.554 -0.287 0.000 2.899 150 T HA 0.371 4.738 4.350 0.028 0.000 0.284 150 T C -0.673 173.801 174.700 -0.377 0.000 1.004 150 T CA -0.387 61.507 62.100 -0.344 0.000 1.043 150 T CB 0.186 68.764 68.868 -0.484 0.000 1.013 150 T HN 0.459 nan 8.240 nan 0.000 0.518 151 Y N 0.056 120.234 120.300 -0.204 0.000 2.562 151 Y HA 0.485 5.051 4.550 0.026 0.000 0.343 151 Y C 0.743 176.574 175.900 -0.115 0.000 1.025 151 Y CA -1.215 56.810 58.100 -0.124 0.000 1.082 151 Y CB 1.913 40.322 38.460 -0.085 0.000 1.264 151 Y HN 0.658 nan 8.280 nan 0.000 0.478 152 N N 0.818 119.576 118.700 0.096 0.000 2.476 152 N HA 0.326 5.083 4.740 0.028 0.000 0.276 152 N C 0.890 176.434 175.510 0.058 0.000 1.204 152 N CA -0.391 52.684 53.050 0.042 0.000 0.974 152 N CB 1.437 39.934 38.487 0.017 0.000 1.204 152 N HN 0.646 nan 8.380 nan 0.000 0.543 153 I N 0.867 121.458 120.570 0.035 0.000 2.264 153 I HA -0.319 3.868 4.170 0.028 0.000 0.248 153 I C 1.721 177.854 176.117 0.026 0.000 1.111 153 I CA 1.181 62.499 61.300 0.030 0.000 1.382 153 I CB -0.342 37.674 38.000 0.026 0.000 1.060 153 I HN 0.556 nan 8.210 nan 0.000 0.418 154 N N 0.958 119.674 118.700 0.027 0.000 2.453 154 N HA -0.204 4.553 4.740 0.028 0.000 0.183 154 N C 0.968 176.495 175.510 0.028 0.000 1.041 154 N CA 1.083 54.147 53.050 0.023 0.000 0.900 154 N CB -0.610 37.889 38.487 0.020 0.000 0.961 154 N HN 0.458 nan 8.380 nan 0.000 0.443 155 E N -0.219 120.011 120.200 0.049 0.000 2.499 155 E HA 0.233 4.600 4.350 0.028 0.000 0.199 155 E C 1.170 177.751 176.600 -0.033 0.000 1.016 155 E CA -0.311 56.124 56.400 0.057 0.000 0.933 155 E CB 0.121 29.943 29.700 0.203 0.000 1.050 155 E HN 0.205 nan 8.360 nan 0.000 0.462 156 L N 0.884 122.083 121.223 -0.040 0.000 2.010 156 L HA -0.321 4.035 4.340 0.028 0.000 0.219 156 L C 1.328 178.125 176.870 -0.122 0.000 1.077 156 L CA 1.813 56.604 54.840 -0.081 0.000 0.773 156 L CB -0.218 41.823 42.059 -0.031 0.000 0.892 156 L HN 0.278 nan 8.230 nan 0.000 0.436 157 N N -0.921 117.729 118.700 -0.084 0.000 2.512 157 N HA -0.143 4.614 4.740 0.028 0.000 0.183 157 N C 1.442 176.886 175.510 -0.110 0.000 1.073 157 N CA 0.621 53.620 53.050 -0.085 0.000 0.911 157 N CB 0.085 38.541 38.487 -0.052 0.000 0.964 157 N HN 0.409 nan 8.380 nan 0.000 0.447 158 E N 0.337 120.457 120.200 -0.133 0.000 2.230 158 E HA 0.058 4.424 4.350 0.028 0.000 0.192 158 E C 0.035 176.485 176.600 -0.251 0.000 0.987 158 E CA 0.068 56.394 56.400 -0.122 0.000 0.841 158 E CB 0.239 29.931 29.700 -0.014 0.000 0.783 158 E HN 0.372 nan 8.360 nan 0.000 0.481 159 I N 4.378 124.649 120.570 -0.497 0.000 2.741 159 I HA -0.032 4.154 4.170 0.028 0.000 0.288 159 I C -1.982 173.953 176.117 -0.303 0.000 1.192 159 I CA -1.304 59.611 61.300 -0.641 0.000 1.426 159 I CB -0.101 37.488 38.000 -0.685 0.000 1.367 159 I HN -0.124 nan 8.210 nan 0.000 0.563 160 P HA 0.147 nan 4.420 nan 0.000 0.271 160 P C -0.899 176.293 177.300 -0.180 0.000 1.226 160 P CA -0.381 62.633 63.100 -0.144 0.000 0.765 160 P CB 0.598 32.256 31.700 -0.071 0.000 0.835 161 K N 5.008 125.262 120.400 -0.242 0.000 2.270 161 K HA 0.195 4.532 4.320 0.028 0.000 0.276 161 K C -1.175 175.232 176.600 -0.322 0.000 1.023 161 K CA -1.276 54.779 56.287 -0.387 0.000 0.955 161 K CB 0.247 32.346 32.500 -0.668 0.000 0.975 161 K HN 0.351 nan 8.250 nan 0.000 0.471 162 P HA -0.052 nan 4.420 nan 0.000 0.245 162 P C -0.811 176.476 177.300 -0.021 0.000 1.206 162 P CA 0.760 63.795 63.100 -0.109 0.000 0.781 162 P CB 0.132 31.800 31.700 -0.054 0.000 0.994 163 Y N -2.090 118.197 120.300 -0.021 0.000 2.693 163 Y HA 0.818 5.384 4.550 0.028 0.000 0.331 163 Y C -0.279 175.666 175.900 0.074 0.000 1.092 163 Y CA -1.727 56.413 58.100 0.067 0.000 1.131 163 Y CB 1.087 39.585 38.460 0.064 0.000 1.318 163 Y HN -0.438 nan 8.280 nan 0.000 0.510 164 K N -0.116 120.509 120.400 0.376 0.000 2.498 164 K HA 0.466 4.802 4.320 0.028 0.000 0.254 164 K C -0.388 176.376 176.600 0.273 0.000 0.933 164 K CA -0.608 55.821 56.287 0.237 0.000 0.806 164 K CB 1.856 34.437 32.500 0.135 0.000 1.301 164 K HN 1.207 nan 8.250 nan 0.000 0.432 165 G N 1.581 110.492 108.800 0.185 0.000 2.395 165 G HA2 -0.222 3.754 3.960 0.028 0.000 0.292 165 G HA3 -0.222 3.754 3.960 0.028 0.000 0.292 165 G C 0.045 174.982 174.900 0.061 0.000 0.953 165 G CA 0.177 45.335 45.100 0.097 0.000 1.207 165 G HN 0.308 nan 8.290 nan 0.000 0.503 166 V N 0.414 120.358 119.914 0.050 0.000 2.599 166 V HA 0.221 4.358 4.120 0.028 0.000 0.300 166 V C 0.885 176.907 176.094 -0.120 0.000 1.034 166 V CA 0.608 62.863 62.300 -0.074 0.000 1.115 166 V CB 0.939 32.594 31.823 -0.280 0.000 0.934 166 V HN 0.548 nan 8.190 nan 0.000 0.485 167 K N 3.288 123.600 120.400 -0.147 0.000 2.318 167 K HA 0.800 5.137 4.320 0.028 0.000 0.249 167 K C -1.226 175.293 176.600 -0.134 0.000 0.942 167 K CA -0.707 55.437 56.287 -0.238 0.000 0.808 167 K CB 2.649 34.790 32.500 -0.598 0.000 1.189 167 K HN 0.438 nan 8.250 nan 0.000 0.428 168 V N 3.996 123.884 119.914 -0.043 0.000 2.876 168 V HA 0.744 4.881 4.120 0.028 0.000 0.312 168 V C -1.804 174.383 176.094 0.154 0.000 1.085 168 V CA -0.608 61.571 62.300 -0.202 0.000 0.945 168 V CB 1.339 32.880 31.823 -0.471 0.000 1.017 168 V HN 0.713 nan 8.190 nan 0.000 0.428 169 F N 4.460 124.373 119.950 -0.062 0.000 2.629 169 F HA 0.828 5.374 4.527 0.031 0.000 0.316 169 F C -1.585 174.104 175.800 -0.184 0.000 1.081 169 F CA -1.473 56.477 58.000 -0.082 0.000 0.954 169 F CB 1.872 40.803 39.000 -0.115 0.000 1.337 169 F HN 0.569 nan 8.300 nan 0.000 0.474 170 L N 2.402 123.705 121.223 0.133 0.000 2.406 170 L HA 0.681 5.038 4.340 0.028 0.000 0.272 170 L C -1.474 175.367 176.870 -0.049 0.000 0.980 170 L CA -0.367 54.456 54.840 -0.029 0.000 0.831 170 L CB 1.693 43.632 42.059 -0.200 0.000 1.253 170 L HN 0.920 nan 8.230 nan 0.000 0.406 171 Q N 2.391 122.181 119.800 -0.016 0.000 2.575 171 Q HA 0.365 4.722 4.340 0.028 0.000 0.290 171 Q C -1.786 174.171 176.000 -0.073 0.000 0.963 171 Q CA -0.567 55.164 55.803 -0.120 0.000 0.783 171 Q CB 2.315 30.985 28.738 -0.114 0.000 1.467 171 Q HN 0.600 nan 8.270 nan 0.000 0.402 172 D N 1.588 121.902 120.400 -0.144 0.000 2.345 172 D HA 0.055 4.711 4.640 0.028 0.000 0.247 172 D C 0.478 176.725 176.300 -0.089 0.000 1.108 172 D CA -0.038 53.957 54.000 -0.008 0.000 0.894 172 D CB 1.230 41.955 40.800 -0.126 0.000 1.203 172 D HN 0.521 nan 8.370 nan 0.000 0.430 173 K N 2.927 123.364 120.400 0.062 0.000 2.020 173 K HA -0.154 4.183 4.320 0.028 0.000 0.212 173 K C 2.221 178.625 176.600 -0.326 0.000 1.050 173 K CA 1.324 57.588 56.287 -0.038 0.000 0.929 173 K CB -0.159 32.391 32.500 0.084 0.000 0.714 173 K HN 0.704 nan 8.250 nan 0.000 0.443 174 W N 0.762 121.713 121.300 -0.582 0.000 2.342 174 W HA -0.165 4.511 4.660 0.027 0.000 0.297 174 W C 1.266 177.595 176.519 -0.317 0.000 1.213 174 W CA 0.699 57.498 57.345 -0.910 0.000 1.251 174 W CB -0.826 28.279 29.460 -0.593 0.000 1.136 174 W HN -0.106 nan 8.180 nan 0.000 0.526 175 V N 3.205 122.485 119.914 -1.057 0.000 2.427 175 V HA -0.284 3.853 4.120 0.028 0.000 0.248 175 V C 2.433 178.249 176.094 -0.463 0.000 1.051 175 V CA 2.334 64.028 62.300 -1.009 0.000 1.048 175 V CB -0.707 30.492 31.823 -1.040 0.000 0.666 175 V HN 0.383 nan 8.190 nan 0.000 0.456 176 I N -1.432 118.945 120.570 -0.322 0.000 3.883 176 I HA 0.478 4.664 4.170 0.028 0.000 0.326 176 I C 1.094 177.177 176.117 -0.056 0.000 1.283 176 I CA -0.180 60.982 61.300 -0.230 0.000 1.161 176 I CB -0.304 37.625 38.000 -0.118 0.000 1.012 176 I HN 0.063 nan 8.210 nan 0.000 0.421 177 A N 1.822 124.651 122.820 0.015 0.000 2.531 177 A HA 0.556 4.893 4.320 0.028 0.000 0.236 177 A C 0.655 178.440 177.584 0.335 0.000 1.062 177 A CA 0.564 52.739 52.037 0.231 0.000 0.760 177 A CB -0.226 18.956 19.000 0.304 0.000 0.995 177 A HN 0.545 nan 8.150 nan 0.000 0.501 178 G N -0.225 108.789 108.800 0.358 0.000 2.938 178 G HA2 0.514 4.490 3.960 0.028 0.000 0.258 178 G HA3 0.514 4.490 3.960 0.028 0.000 0.258 178 G C -0.168 174.921 174.900 0.315 0.000 1.356 178 G CA 0.281 45.499 45.100 0.197 0.000 1.052 178 G HN 0.714 nan 8.290 nan 0.000 0.550 179 D N -1.401 119.031 120.400 0.053 0.000 2.469 179 D HA 0.139 4.796 4.640 0.028 0.000 0.215 179 D C 0.324 176.735 176.300 0.185 0.000 1.154 179 D CA -0.049 53.869 54.000 -0.136 0.000 0.832 179 D CB 0.054 40.575 40.800 -0.464 0.000 1.008 179 D HN 0.206 nan 8.370 nan 0.000 0.506 180 L N 0.681 122.097 121.223 0.321 0.000 2.365 180 L HA 0.720 5.077 4.340 0.028 0.000 0.273 180 L C 0.367 177.482 176.870 0.408 0.000 1.000 180 L CA -1.637 53.404 54.840 0.335 0.000 0.819 180 L CB 1.944 44.135 42.059 0.219 0.000 1.284 180 L HN -0.126 nan 8.230 nan 0.000 0.418 181 A N 1.420 124.495 122.820 0.425 0.000 2.555 181 A HA 0.316 4.653 4.320 0.028 0.000 0.233 181 A C 1.241 178.947 177.584 0.203 0.000 1.060 181 A CA 0.585 52.828 52.037 0.344 0.000 0.759 181 A CB 0.195 19.475 19.000 0.466 0.000 0.995 181 A HN 1.006 nan 8.150 nan 0.000 0.506 182 G N 0.102 108.973 108.800 0.118 0.000 2.603 182 G HA2 0.349 4.325 3.960 0.028 0.000 0.214 182 G HA3 0.349 4.325 3.960 0.028 0.000 0.214 182 G C 0.535 175.491 174.900 0.094 0.000 1.140 182 G CA 1.097 46.252 45.100 0.092 0.000 0.800 182 G HN 1.700 nan 8.290 nan 0.000 0.533 183 S N -2.698 113.070 115.700 0.113 0.000 2.588 183 S HA 0.631 5.117 4.470 0.028 0.000 0.269 183 S C 0.572 175.244 174.600 0.120 0.000 1.157 183 S CA 0.079 58.335 58.200 0.093 0.000 0.824 183 S CB 1.311 64.545 63.200 0.056 0.000 1.126 183 S HN 0.331 nan 8.310 nan 0.000 0.464 184 G N 1.685 110.541 108.800 0.092 0.000 2.695 184 G HA2 0.044 4.021 3.960 0.028 0.000 0.219 184 G HA3 0.044 4.021 3.960 0.028 0.000 0.219 184 G C 1.076 176.010 174.900 0.057 0.000 1.295 184 G CA 0.609 45.768 45.100 0.099 0.000 0.882 184 G HN 0.843 nan 8.290 nan 0.000 0.570 185 N N 1.218 119.936 118.700 0.030 0.000 2.364 185 N HA -0.093 4.664 4.740 0.028 0.000 0.183 185 N C 1.615 177.111 175.510 -0.024 0.000 1.022 185 N CA 2.028 55.081 53.050 0.005 0.000 0.883 185 N CB -0.960 37.531 38.487 0.006 0.000 0.965 185 N HN 0.390 nan 8.380 nan 0.000 0.438 186 T N -3.808 110.730 114.554 -0.028 0.000 3.186 186 T HA 0.088 4.454 4.350 0.028 0.000 0.257 186 T C 0.246 174.865 174.700 -0.136 0.000 1.029 186 T CA 0.069 62.130 62.100 -0.064 0.000 0.916 186 T CB -1.366 67.482 68.868 -0.033 0.000 1.041 186 T HN 0.385 nan 8.240 nan 0.000 0.562 187 T N 0.852 115.311 114.554 -0.158 0.000 2.980 187 T HA -0.239 4.127 4.350 0.028 0.000 0.455 187 T C -0.291 174.146 174.700 -0.438 0.000 0.775 187 T CA 0.400 62.273 62.100 -0.379 0.000 2.318 187 T CB -2.384 66.021 68.868 -0.771 0.000 1.636 187 T HN 0.706 nan 8.240 nan 0.000 0.543 188 N N 1.088 119.728 118.700 -0.100 0.000 2.430 188 N HA 0.534 5.291 4.740 0.028 0.000 0.298 188 N C 0.424 175.909 175.510 -0.041 0.000 1.130 188 N CA -1.026 51.976 53.050 -0.080 0.000 0.894 188 N CB 1.226 39.693 38.487 -0.033 0.000 1.209 188 N HN 0.456 nan 8.380 nan 0.000 0.503 189 I N 0.776 121.174 120.570 -0.287 0.000 2.692 189 I HA 0.084 4.271 4.170 0.028 0.000 0.284 189 I C 1.248 177.166 176.117 -0.332 0.000 1.159 189 I CA 0.157 60.966 61.300 -0.819 0.000 1.423 189 I CB 0.569 38.009 38.000 -0.933 0.000 1.380 189 I HN 0.432 nan 8.210 nan 0.000 0.580 190 G N 3.667 112.333 108.800 -0.223 0.000 2.371 190 G HA2 0.490 4.467 3.960 0.028 0.000 0.326 190 G HA3 0.490 4.467 3.960 0.028 0.000 0.326 190 G C -0.247 174.743 174.900 0.149 0.000 1.127 190 G CA -0.455 44.684 45.100 0.065 0.000 0.885 190 G HN 0.686 nan 8.290 nan 0.000 0.477 191 S N 1.558 117.398 115.700 0.232 0.000 2.661 191 S HA 0.546 5.033 4.470 0.028 0.000 0.265 191 S C 0.885 175.633 174.600 0.247 0.000 1.225 191 S CA -0.722 57.656 58.200 0.296 0.000 0.986 191 S CB 0.489 64.013 63.200 0.539 0.000 1.008 191 S HN 0.921 nan 8.310 nan 0.000 0.565 192 I N -0.779 119.870 120.570 0.133 0.000 3.112 192 I HA 0.213 4.400 4.170 0.028 0.000 0.284 192 I C 0.513 176.746 176.117 0.194 0.000 1.227 192 I CA -0.342 60.977 61.300 0.030 0.000 1.369 192 I CB 0.183 38.047 38.000 -0.227 0.000 1.376 192 I HN 0.776 nan 8.210 nan 0.000 0.608 193 H N 4.072 123.161 119.070 0.032 0.000 2.690 193 H HA 0.697 5.269 4.556 0.027 0.000 0.280 193 H C -0.941 174.387 175.328 -0.000 0.000 1.138 193 H CA -0.409 55.674 56.048 0.058 0.000 1.241 193 H CB 0.670 30.445 29.762 0.022 0.000 1.394 193 H HN 0.896 nan 8.280 nan 0.000 0.489 194 A N 3.875 126.648 122.820 -0.078 0.000 2.557 194 A HA 0.305 4.641 4.320 0.028 0.000 0.292 194 A C -1.355 176.220 177.584 -0.014 0.000 1.139 194 A CA -0.832 51.112 52.037 -0.155 0.000 0.665 194 A CB 0.917 19.805 19.000 -0.186 0.000 1.285 194 A HN 0.816 nan 8.150 nan 0.000 0.433 195 H N -0.766 118.336 119.070 0.054 0.000 2.745 195 H HA 0.254 4.828 4.556 0.029 0.000 0.373 195 H C 0.887 176.385 175.328 0.284 0.000 1.226 195 H CA 1.457 57.581 56.048 0.128 0.000 1.435 195 H CB 0.231 30.029 29.762 0.060 0.000 1.461 195 H HN 0.734 nan 8.280 nan 0.000 0.616 196 Y N 2.104 122.586 120.300 0.302 0.000 2.151 196 Y HA -0.341 4.225 4.550 0.025 0.000 0.284 196 Y C 2.164 178.186 175.900 0.204 0.000 1.166 196 Y CA 2.145 60.404 58.100 0.265 0.000 1.163 196 Y CB -0.087 38.482 38.460 0.182 0.000 0.974 196 Y HN 0.681 nan 8.280 nan 0.000 0.511 197 K N -0.596 119.820 120.400 0.027 0.000 2.147 197 K HA -0.177 4.160 4.320 0.028 0.000 0.205 197 K C 1.530 178.015 176.600 -0.192 0.000 1.049 197 K CA 1.820 58.022 56.287 -0.141 0.000 0.936 197 K CB -0.427 32.069 32.500 -0.005 0.000 0.722 197 K HN 0.253 nan 8.250 nan 0.000 0.446 198 D N 0.670 120.998 120.400 -0.119 0.000 2.149 198 D HA -0.133 4.523 4.640 0.028 0.000 0.198 198 D C 1.757 177.794 176.300 -0.438 0.000 0.990 198 D CA 1.150 55.002 54.000 -0.248 0.000 0.839 198 D CB -0.263 40.392 40.800 -0.241 0.000 0.948 198 D HN 0.234 nan 8.370 nan 0.000 0.460 199 F N 0.841 120.503 119.950 -0.480 0.000 2.113 199 F HA -0.146 4.400 4.527 0.031 0.000 0.297 199 F C 2.603 177.916 175.800 -0.811 0.000 1.103 199 F CA 0.513 58.041 58.000 -0.788 0.000 1.248 199 F CB -0.776 37.423 39.000 -1.335 0.000 0.999 199 F HN -0.189 nan 8.300 nan 0.000 0.475 200 V N 0.167 119.728 119.914 -0.589 0.000 2.287 200 V HA -0.296 3.841 4.120 0.028 0.000 0.248 200 V C 1.953 177.847 176.094 -0.335 0.000 1.053 200 V CA 2.189 64.213 62.300 -0.459 0.000 1.027 200 V CB -0.703 30.841 31.823 -0.464 0.000 0.646 200 V HN 0.353 nan 8.190 nan 0.000 0.447 201 E N 0.018 120.037 120.200 -0.302 0.000 2.427 201 E HA 0.143 4.510 4.350 0.028 0.000 0.196 201 E C 1.482 177.928 176.600 -0.256 0.000 1.028 201 E CA 0.573 56.831 56.400 -0.238 0.000 0.864 201 E CB -0.071 29.514 29.700 -0.191 0.000 0.813 201 E HN 0.687 nan 8.360 nan 0.000 0.514 202 G N 2.456 111.060 108.800 -0.327 0.000 2.248 202 G HA2 -0.230 3.746 3.960 0.028 0.000 0.263 202 G HA3 -0.230 3.746 3.960 0.028 0.000 0.263 202 G C -0.133 174.580 174.900 -0.312 0.000 1.082 202 G CA -0.202 44.687 45.100 -0.352 0.000 0.863 202 G HN -0.002 nan 8.290 nan 0.000 0.495 203 K N 1.038 121.250 120.400 -0.313 0.000 2.333 203 K HA 0.405 4.742 4.320 0.028 0.000 0.241 203 K C 1.224 177.663 176.600 -0.268 0.000 1.193 203 K CA 0.396 56.534 56.287 -0.247 0.000 1.142 203 K CB 0.507 32.882 32.500 -0.208 0.000 1.731 203 K HN 0.476 nan 8.250 nan 0.000 0.344 204 G N 0.383 109.035 108.800 -0.248 0.000 2.531 204 G HA2 0.373 4.350 3.960 0.028 0.000 0.281 204 G HA3 0.373 4.350 3.960 0.028 0.000 0.281 204 G C 0.844 175.651 174.900 -0.154 0.000 1.382 204 G CA -0.603 44.370 45.100 -0.212 0.000 1.045 204 G HN 0.401 nan 8.290 nan 0.000 0.533 205 I N -3.839 116.622 120.570 -0.182 0.000 4.187 205 I HA 0.478 4.665 4.170 0.028 0.000 0.326 205 I C -0.168 175.777 176.117 -0.287 0.000 1.302 205 I CA -0.421 60.712 61.300 -0.279 0.000 1.196 205 I CB 0.069 37.818 38.000 -0.418 0.000 1.095 205 I HN 0.062 nan 8.210 nan 0.000 0.411 206 F N 2.233 122.243 119.950 0.100 0.000 2.375 206 F HA 0.336 4.878 4.527 0.026 0.000 0.333 206 F C 1.302 177.280 175.800 0.297 0.000 1.104 206 F CA -0.203 57.920 58.000 0.205 0.000 1.149 206 F CB 0.481 39.692 39.000 0.351 0.000 1.190 206 F HN -0.080 nan 8.300 nan 0.000 0.533 207 D N -0.215 120.438 120.400 0.422 0.000 2.271 207 D HA 0.015 4.672 4.640 0.028 0.000 0.206 207 D C 0.538 177.003 176.300 0.274 0.000 0.967 207 D CA 0.828 55.012 54.000 0.307 0.000 0.867 207 D CB 0.315 41.232 40.800 0.195 0.000 0.960 207 D HN 0.419 nan 8.370 nan 0.000 0.509 208 S N -1.449 114.330 115.700 0.131 0.000 2.638 208 S HA 0.278 4.764 4.470 0.028 0.000 0.274 208 S C 0.542 174.703 174.600 -0.731 0.000 1.157 208 S CA -0.788 57.192 58.200 -0.367 0.000 0.826 208 S CB 2.365 65.463 63.200 -0.169 0.000 1.139 208 S HN -0.106 nan 8.310 nan 0.000 0.474 209 E N 0.235 119.682 120.200 -1.255 0.000 2.152 209 E HA -0.128 4.238 4.350 0.028 0.000 0.192 209 E C 0.653 177.119 176.600 -0.224 0.000 0.983 209 E CA 1.290 57.123 56.400 -0.945 0.000 0.818 209 E CB -0.146 28.917 29.700 -1.061 0.000 0.758 209 E HN 0.671 nan 8.360 nan 0.000 0.467 210 D N 0.706 120.993 120.400 -0.188 0.000 2.117 210 D HA -0.197 4.459 4.640 0.028 0.000 0.197 210 D C 1.729 178.025 176.300 -0.007 0.000 0.987 210 D CA 0.975 54.948 54.000 -0.045 0.000 0.829 210 D CB -0.134 40.655 40.800 -0.019 0.000 0.961 210 D HN 0.363 nan 8.370 nan 0.000 0.460 211 E N -0.221 119.985 120.200 0.010 0.000 2.072 211 E HA -0.164 4.203 4.350 0.028 0.000 0.191 211 E C 2.066 178.564 176.600 -0.170 0.000 0.985 211 E CA 0.334 56.790 56.400 0.093 0.000 0.801 211 E CB -0.148 29.715 29.700 0.272 0.000 0.750 211 E HN 0.160 nan 8.360 nan 0.000 0.452 212 F N 1.663 121.278 119.950 -0.558 0.000 2.043 212 F HA -0.263 4.279 4.527 0.024 0.000 0.297 212 F C 1.881 177.460 175.800 -0.369 0.000 1.121 212 F CA 1.720 59.081 58.000 -1.065 0.000 1.199 212 F CB -0.588 38.108 39.000 -0.507 0.000 0.968 212 F HN -0.004 nan 8.300 nan 0.000 0.478 213 L N 0.036 120.990 121.223 -0.448 0.000 2.046 213 L HA -0.212 4.144 4.340 0.028 0.000 0.208 213 L C 2.297 179.041 176.870 -0.209 0.000 1.077 213 L CA 1.828 56.429 54.840 -0.397 0.000 0.747 213 L CB -0.912 41.099 42.059 -0.080 0.000 0.896 213 L HN 0.218 nan 8.230 nan 0.000 0.432 214 D N -0.879 119.467 120.400 -0.089 0.000 2.097 214 D HA -0.265 4.392 4.640 0.028 0.000 0.195 214 D C 2.063 178.355 176.300 -0.014 0.000 0.989 214 D CA 1.194 55.220 54.000 0.044 0.000 0.827 214 D CB -0.094 40.832 40.800 0.210 0.000 0.966 214 D HN 0.263 nan 8.370 nan 0.000 0.456 215 Y N -0.530 119.518 120.300 -0.420 0.000 2.070 215 Y HA -0.214 4.351 4.550 0.026 0.000 0.280 215 Y C 1.901 177.521 175.900 -0.466 0.000 1.148 215 Y CA 2.020 59.714 58.100 -0.675 0.000 1.125 215 Y CB -0.592 37.347 38.460 -0.870 0.000 0.975 215 Y HN 0.102 nan 8.280 nan 0.000 0.492 216 W N -0.037 121.175 121.300 -0.147 0.000 2.519 216 W HA -0.003 4.679 4.660 0.037 0.000 0.266 216 W C 2.441 178.836 176.519 -0.207 0.000 1.253 216 W CA 0.777 57.975 57.345 -0.245 0.000 1.274 216 W CB -0.108 29.096 29.460 -0.426 0.000 1.114 216 W HN -0.117 nan 8.180 nan 0.000 0.596 217 R N 0.008 120.501 120.500 -0.011 0.000 2.189 217 R HA -0.026 4.331 4.340 0.028 0.000 0.218 217 R C 1.124 177.432 176.300 0.014 0.000 1.074 217 R CA 0.914 57.015 56.100 0.002 0.000 0.991 217 R CB -0.186 30.107 30.300 -0.012 0.000 0.883 217 R HN 0.172 nan 8.270 nan 0.000 0.457 218 N N -0.802 117.886 118.700 -0.020 0.000 2.177 218 N HA -0.045 4.712 4.740 0.028 0.000 0.218 218 N C -0.890 174.421 175.510 -0.333 0.000 1.182 218 N CA -0.088 52.919 53.050 -0.072 0.000 0.882 218 N CB 0.668 39.196 38.487 0.068 0.000 1.052 218 N HN 0.098 nan 8.380 nan 0.000 0.519 219 Y N 2.887 122.877 120.300 -0.517 0.000 2.465 219 Y HA 0.018 4.585 4.550 0.028 0.000 0.331 219 Y C 0.476 176.064 175.900 -0.520 0.000 1.102 219 Y CA 0.007 57.631 58.100 -0.795 0.000 1.358 219 Y CB 0.432 38.339 38.460 -0.921 0.000 1.213 219 Y HN -0.097 nan 8.280 nan 0.000 0.525 220 E N 5.386 125.079 120.200 -0.846 0.000 2.343 220 E HA 0.114 4.480 4.350 0.028 0.000 0.269 220 E C 0.751 177.129 176.600 -0.369 0.000 1.047 220 E CA -0.208 55.902 56.400 -0.483 0.000 0.874 220 E CB 1.009 30.426 29.700 -0.471 0.000 1.033 220 E HN 0.794 nan 8.360 nan 0.000 0.409 221 R N 0.176 120.652 120.500 -0.040 0.000 2.148 221 R HA -0.038 4.319 4.340 0.028 0.000 0.227 221 R C 1.064 177.396 176.300 0.054 0.000 1.103 221 R CA 1.201 57.391 56.100 0.149 0.000 0.983 221 R CB -0.052 30.325 30.300 0.128 0.000 0.874 221 R HN 0.602 nan 8.270 nan 0.000 0.451 222 T N -5.007 109.507 114.554 -0.067 0.000 2.916 222 T HA 0.289 4.656 4.350 0.028 0.000 0.292 222 T C 0.808 175.434 174.700 -0.124 0.000 1.064 222 T CA -0.880 61.187 62.100 -0.055 0.000 1.011 222 T CB 1.949 70.796 68.868 -0.034 0.000 1.152 222 T HN -0.216 nan 8.240 nan 0.000 0.510 223 S N -0.219 115.433 115.700 -0.079 0.000 2.370 223 S HA -0.161 4.326 4.470 0.028 0.000 0.226 223 S C 1.959 176.499 174.600 -0.100 0.000 1.033 223 S CA 1.432 59.580 58.200 -0.087 0.000 1.011 223 S CB -0.543 62.635 63.200 -0.037 0.000 0.852 223 S HN 0.782 nan 8.310 nan 0.000 0.457 224 Q N 0.563 120.316 119.800 -0.079 0.000 2.061 224 Q HA -0.128 4.229 4.340 0.028 0.000 0.204 224 Q C 1.957 177.896 176.000 -0.101 0.000 0.984 224 Q CA 1.380 57.140 55.803 -0.073 0.000 0.846 224 Q CB -0.243 28.463 28.738 -0.052 0.000 0.902 224 Q HN 0.530 nan 8.270 nan 0.000 0.421 225 L N -0.289 120.855 121.223 -0.131 0.000 2.395 225 L HA -0.012 4.345 4.340 0.028 0.000 0.218 225 L C 2.430 179.144 176.870 -0.260 0.000 1.130 225 L CA 0.444 55.182 54.840 -0.170 0.000 0.826 225 L CB -0.198 41.760 42.059 -0.168 0.000 0.941 225 L HN 0.078 nan 8.230 nan 0.000 0.451 226 R N -0.267 120.055 120.500 -0.298 0.000 2.246 226 R HA 0.020 4.377 4.340 0.028 0.000 0.199 226 R C 1.686 177.829 176.300 -0.260 0.000 0.984 226 R CA 0.177 56.036 56.100 -0.401 0.000 1.015 226 R CB -0.071 29.946 30.300 -0.471 0.000 0.930 226 R HN 0.304 nan 8.270 nan 0.000 0.475 227 N N 1.525 120.125 118.700 -0.166 0.000 2.149 227 N HA -0.174 4.582 4.740 0.028 0.000 0.188 227 N C 1.227 176.689 175.510 -0.080 0.000 1.019 227 N CA 1.686 54.677 53.050 -0.098 0.000 0.857 227 N CB -0.161 38.285 38.487 -0.069 0.000 0.997 227 N HN 0.377 nan 8.380 nan 0.000 0.426 228 D N -0.979 119.363 120.400 -0.096 0.000 2.354 228 D HA 0.003 4.659 4.640 0.028 0.000 0.209 228 D C 1.318 177.584 176.300 -0.057 0.000 1.015 228 D CA 0.571 54.539 54.000 -0.054 0.000 0.867 228 D CB 0.375 41.151 40.800 -0.041 0.000 0.933 228 D HN 0.164 nan 8.370 nan 0.000 0.520 229 K N -0.978 119.310 120.400 -0.187 0.000 2.758 229 K HA 0.184 4.521 4.320 0.028 0.000 0.247 229 K C -0.636 175.773 176.600 -0.319 0.000 1.155 229 K CA 0.005 56.089 56.287 -0.337 0.000 1.011 229 K CB 0.666 32.784 32.500 -0.636 0.000 1.633 229 K HN 0.118 nan 8.250 nan 0.000 0.438 230 Y N -1.522 118.512 120.300 -0.444 0.000 2.558 230 Y HA 0.441 5.007 4.550 0.027 0.000 0.333 230 Y C -0.572 175.148 175.900 -0.301 0.000 1.125 230 Y CA -1.073 56.840 58.100 -0.312 0.000 1.039 230 Y CB 0.709 38.994 38.460 -0.292 0.000 1.331 230 Y HN 0.135 nan 8.280 nan 0.000 0.456 231 N N 1.227 119.968 118.700 0.068 0.000 2.273 231 N HA 0.059 4.816 4.740 0.028 0.000 0.192 231 N C -0.859 174.811 175.510 0.267 0.000 1.132 231 N CA 0.419 53.507 53.050 0.063 0.000 0.887 231 N CB 0.494 38.996 38.487 0.026 0.000 1.048 231 N HN 0.873 nan 8.380 nan 0.000 0.490 232 N N -0.774 118.115 118.700 0.316 0.000 3.039 232 N HA 0.133 4.890 4.740 0.028 0.000 0.257 232 N C 0.323 176.002 175.510 0.281 0.000 1.497 232 N CA -0.691 52.523 53.050 0.274 0.000 0.861 232 N CB 0.596 39.161 38.487 0.130 0.000 1.479 232 N HN -0.260 nan 8.380 nan 0.000 0.547 233 I N 0.230 120.835 120.570 0.059 0.000 2.252 233 I HA -0.092 4.094 4.170 0.028 0.000 0.245 233 I C 1.637 177.823 176.117 0.115 0.000 1.102 233 I CA 1.609 62.914 61.300 0.008 0.000 1.385 233 I CB -0.555 37.290 38.000 -0.257 0.000 1.064 233 I HN 0.622 nan 8.210 nan 0.000 0.414 234 S N 0.304 116.044 115.700 0.068 0.000 2.356 234 S HA -0.209 4.277 4.470 0.028 0.000 0.223 234 S C 1.859 176.513 174.600 0.089 0.000 1.032 234 S CA 1.647 59.883 58.200 0.061 0.000 1.005 234 S CB -0.394 62.826 63.200 0.033 0.000 0.867 234 S HN 0.552 nan 8.310 nan 0.000 0.449 235 E N -0.171 120.100 120.200 0.119 0.000 2.077 235 E HA -0.200 4.167 4.350 0.028 0.000 0.193 235 E C 1.904 178.596 176.600 0.154 0.000 0.989 235 E CA 1.341 57.826 56.400 0.142 0.000 0.800 235 E CB -0.295 29.503 29.700 0.162 0.000 0.746 235 E HN 0.669 nan 8.360 nan 0.000 0.452 236 Y N 1.862 122.130 120.300 -0.053 0.000 2.128 236 Y HA -0.217 4.350 4.550 0.030 0.000 0.284 236 Y C 2.171 178.088 175.900 0.029 0.000 1.154 236 Y CA 1.677 59.577 58.100 -0.334 0.000 1.149 236 Y CB -0.054 38.099 38.460 -0.511 0.000 0.976 236 Y HN -0.181 nan 8.280 nan 0.000 0.505 237 R N 0.060 120.540 120.500 -0.033 0.000 2.120 237 R HA -0.146 4.210 4.340 0.028 0.000 0.234 237 R C 1.871 178.163 176.300 -0.014 0.000 1.123 237 R CA 1.291 57.348 56.100 -0.072 0.000 0.975 237 R CB -0.291 30.050 30.300 0.069 0.000 0.866 237 R HN 0.430 nan 8.270 nan 0.000 0.446 238 N N -0.062 118.664 118.700 0.045 0.000 2.142 238 N HA -0.193 4.564 4.740 0.028 0.000 0.186 238 N C 1.279 176.877 175.510 0.146 0.000 1.023 238 N CA 0.939 54.039 53.050 0.083 0.000 0.852 238 N CB -0.407 38.122 38.487 0.069 0.000 0.998 238 N HN 0.296 nan 8.380 nan 0.000 0.424 239 W N 2.194 123.454 121.300 -0.067 0.000 2.335 239 W HA -0.057 4.621 4.660 0.030 0.000 0.311 239 W C 1.868 178.316 176.519 -0.118 0.000 1.213 239 W CA 0.965 58.274 57.345 -0.060 0.000 1.274 239 W CB -0.249 29.195 29.460 -0.028 0.000 1.148 239 W HN -0.098 nan 8.180 nan 0.000 0.498 240 I N -0.291 120.220 120.570 -0.099 0.000 2.179 240 I HA -0.328 3.859 4.170 0.028 0.000 0.242 240 I C 2.254 178.274 176.117 -0.160 0.000 1.088 240 I CA 1.740 62.883 61.300 -0.261 0.000 1.357 240 I CB -1.822 35.985 38.000 -0.321 0.000 1.051 240 I HN 0.085 nan 8.210 nan 0.000 0.409 241 Y N 1.950 122.158 120.300 -0.154 0.000 2.165 241 Y HA -0.227 4.340 4.550 0.027 0.000 0.286 241 Y C 2.743 178.572 175.900 -0.117 0.000 1.155 241 Y CA 1.759 59.794 58.100 -0.108 0.000 1.164 241 Y CB -0.181 38.241 38.460 -0.064 0.000 0.978 241 Y HN 0.059 nan 8.280 nan 0.000 0.513 242 R N -0.612 119.897 120.500 0.014 0.000 2.280 242 R HA 0.069 4.425 4.340 0.028 0.000 0.207 242 R C 0.946 177.128 176.300 -0.196 0.000 1.043 242 R CA 0.819 56.880 56.100 -0.065 0.000 1.006 242 R CB -0.174 30.113 30.300 -0.021 0.000 0.885 242 R HN 0.516 nan 8.270 nan 0.000 0.467 243 G N 1.144 109.769 108.800 -0.292 0.000 2.181 243 G HA2 -0.235 3.742 3.960 0.028 0.000 0.152 243 G HA3 -0.235 3.742 3.960 0.028 0.000 0.152 243 G C -0.282 174.326 174.900 -0.487 0.000 1.026 243 G CA -0.294 44.611 45.100 -0.325 0.000 0.699 243 G HN 0.300 nan 8.290 nan 0.000 0.497 244 R N -1.164 118.836 120.500 -0.833 0.000 3.261 244 R HA -0.195 4.162 4.340 0.028 0.000 0.257 244 R C 0.592 176.189 176.300 -1.172 0.000 1.014 244 R CA 1.832 56.971 56.100 -1.602 0.000 0.681 244 R CB -1.728 27.938 30.300 -1.057 0.000 1.155 244 R HN 1.181 nan 8.270 nan 0.000 0.424 245 K N 0.000 119.849 120.400 -0.918 0.000 2.780 245 K HA 0.000 4.337 4.320 0.028 0.000 0.191 245 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 245 K CB 0.000 32.410 32.500 -0.150 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543