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 1sx8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI ATTYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY 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 0.000 174.479 174.600 -0.202 0.000 1.055 2 S CA 0.000 58.225 58.200 0.042 0.000 1.107 2 S CB 0.000 63.205 63.200 0.007 0.000 0.593 3 L N 1.447 122.381 121.223 -0.482 0.000 2.081 3 L HA 0.076 4.430 4.340 0.023 0.000 0.212 3 L C 2.518 179.211 176.870 -0.294 0.000 1.080 3 L CA 2.467 56.871 54.840 -0.725 0.000 0.754 3 L CB -0.819 40.977 42.059 -0.438 0.000 0.893 3 L HN 0.885 nan 8.230 nan 0.000 0.433 4 R N -0.672 119.721 120.500 -0.178 0.000 2.057 4 R HA -0.120 4.234 4.340 0.023 0.000 0.229 4 R C 2.466 178.561 176.300 -0.343 0.000 1.136 4 R CA 1.582 57.454 56.100 -0.379 0.000 0.952 4 R CB -0.365 29.678 30.300 -0.429 0.000 0.848 4 R HN 0.661 nan 8.270 nan 0.000 0.430 5 S N 0.276 115.841 115.700 -0.225 0.000 2.402 5 S HA -0.107 4.377 4.470 0.023 0.000 0.229 5 S C 1.383 175.879 174.600 -0.173 0.000 1.021 5 S CA 1.308 59.391 58.200 -0.195 0.000 0.974 5 S CB -0.182 62.950 63.200 -0.114 0.000 0.800 5 S HN 0.302 nan 8.310 nan 0.000 0.484 6 D N 1.421 121.743 120.400 -0.129 0.000 2.117 6 D HA 0.014 4.668 4.640 0.023 0.000 0.198 6 D C 1.869 178.091 176.300 -0.130 0.000 0.982 6 D CA 0.724 54.679 54.000 -0.075 0.000 0.828 6 D CB -0.505 40.323 40.800 0.047 0.000 0.967 6 D HN 0.334 nan 8.370 nan 0.000 0.464 7 L N 1.046 122.158 121.223 -0.184 0.000 1.994 7 L HA -0.115 4.239 4.340 0.023 0.000 0.208 7 L C 2.152 178.866 176.870 -0.261 0.000 1.071 7 L CA 1.336 56.061 54.840 -0.193 0.000 0.745 7 L CB -0.656 41.291 42.059 -0.186 0.000 0.892 7 L HN 0.004 nan 8.230 nan 0.000 0.431 8 I N -0.081 120.276 120.570 -0.356 0.000 2.068 8 I HA -0.412 3.772 4.170 0.023 0.000 0.238 8 I C 2.185 177.957 176.117 -0.576 0.000 1.046 8 I CA 1.792 62.782 61.300 -0.517 0.000 1.306 8 I CB -0.784 36.887 38.000 -0.550 0.000 1.023 8 I HN 0.379 nan 8.210 nan 0.000 0.399 9 N N 1.060 119.524 118.700 -0.395 0.000 2.137 9 N HA -0.191 4.563 4.740 0.023 0.000 0.190 9 N C 1.769 177.220 175.510 -0.099 0.000 1.017 9 N CA 1.796 54.715 53.050 -0.218 0.000 0.859 9 N CB -0.497 37.933 38.487 -0.095 0.000 1.002 9 N HN 0.470 nan 8.380 nan 0.000 0.428 10 A N 0.704 123.461 122.820 -0.107 0.000 1.929 10 A HA 0.033 4.367 4.320 0.023 0.000 0.216 10 A C 2.359 179.925 177.584 -0.030 0.000 1.176 10 A CA 0.691 52.698 52.037 -0.050 0.000 0.628 10 A CB -0.522 18.439 19.000 -0.064 0.000 0.816 10 A HN 0.198 nan 8.150 nan 0.000 0.444 11 L N -1.851 119.324 121.223 -0.080 0.000 2.156 11 L HA -0.132 4.222 4.340 0.023 0.000 0.208 11 L C 2.464 179.417 176.870 0.137 0.000 1.095 11 L CA 0.844 55.682 54.840 -0.003 0.000 0.770 11 L CB -0.594 41.424 42.059 -0.069 0.000 0.914 11 L HN 0.355 nan 8.230 nan 0.000 0.439 12 Y N 0.469 120.783 120.300 0.022 0.000 2.145 12 Y HA -0.237 4.326 4.550 0.021 0.000 0.286 12 Y C 2.479 178.428 175.900 0.081 0.000 1.145 12 Y CA 0.742 58.870 58.100 0.047 0.000 1.148 12 Y CB -0.802 37.675 38.460 0.029 0.000 0.981 12 Y HN 0.207 nan 8.280 nan 0.000 0.507 13 D N -0.187 120.354 120.400 0.235 0.000 2.104 13 D HA -0.168 4.486 4.640 0.023 0.000 0.194 13 D C 2.171 178.585 176.300 0.189 0.000 0.994 13 D CA 1.538 55.638 54.000 0.167 0.000 0.830 13 D CB -0.232 40.636 40.800 0.115 0.000 0.959 13 D HN 0.270 nan 8.370 nan 0.000 0.452 14 E N 0.667 120.992 120.200 0.209 0.000 2.031 14 E HA -0.190 4.174 4.350 0.023 0.000 0.193 14 E C 1.715 178.622 176.600 0.512 0.000 0.994 14 E CA 1.266 57.837 56.400 0.285 0.000 0.800 14 E CB -0.423 29.285 29.700 0.014 0.000 0.752 14 E HN 0.105 nan 8.360 nan 0.000 0.447 15 N N -0.306 118.710 118.700 0.527 0.000 2.137 15 N HA -0.244 4.510 4.740 0.023 0.000 0.190 15 N C 1.739 177.441 175.510 0.320 0.000 1.017 15 N CA 1.752 55.131 53.050 0.548 0.000 0.859 15 N CB -0.220 38.512 38.487 0.409 0.000 1.002 15 N HN 0.095 nan 8.380 nan 0.000 0.428 16 Q N 0.117 120.050 119.800 0.221 0.000 2.016 16 Q HA 0.004 4.358 4.340 0.023 0.000 0.200 16 Q C 1.940 177.954 176.000 0.024 0.000 0.978 16 Q CA 1.626 57.491 55.803 0.104 0.000 0.833 16 Q CB -0.106 28.682 28.738 0.084 0.000 0.895 16 Q HN 0.181 nan 8.270 nan 0.000 0.427 17 K N -1.193 119.181 120.400 -0.043 0.000 2.296 17 K HA 0.032 4.366 4.320 0.023 0.000 0.200 17 K C -0.221 175.976 176.600 -0.673 0.000 1.048 17 K CA 0.574 56.626 56.287 -0.391 0.000 0.966 17 K CB -0.139 32.005 32.500 -0.593 0.000 0.754 17 K HN 0.308 nan 8.250 nan 0.000 0.466 18 Y N -0.190 120.245 120.300 0.225 0.000 2.477 18 Y HA 0.481 5.045 4.550 0.023 0.000 0.347 18 Y C -0.663 175.361 175.900 0.207 0.000 0.981 18 Y CA -2.029 56.220 58.100 0.248 0.000 1.033 18 Y CB 1.756 40.445 38.460 0.382 0.000 1.245 18 Y HN -0.095 nan 8.280 nan 0.000 0.455 19 D N 2.043 122.617 120.400 0.289 0.000 2.462 19 D HA 0.307 4.961 4.640 0.023 0.000 0.245 19 D C -0.809 175.606 176.300 0.190 0.000 1.122 19 D CA -0.274 53.855 54.000 0.215 0.000 0.864 19 D CB 2.066 42.953 40.800 0.145 0.000 1.098 19 D HN 0.207 nan 8.370 nan 0.000 0.541 20 V N 2.074 122.058 119.914 0.117 0.000 2.599 20 V HA -0.004 4.130 4.120 0.023 0.000 0.300 20 V C 1.547 177.698 176.094 0.095 0.000 1.034 20 V CA 0.100 62.430 62.300 0.050 0.000 1.115 20 V CB 0.769 32.503 31.823 -0.148 0.000 0.934 20 V HN 0.864 nan 8.190 nan 0.000 0.485 21 C N 2.012 121.335 119.300 0.039 0.000 3.785 21 C HA 0.764 5.238 4.460 0.023 0.000 0.312 21 C C 0.635 175.612 174.990 -0.022 0.000 1.566 21 C CA 0.040 59.055 59.018 -0.004 0.000 1.837 21 C CB -0.722 26.989 27.740 -0.050 0.000 2.826 21 C HN 1.144 nan 8.230 nan 0.000 0.667 22 G N 1.190 109.991 108.800 0.003 0.000 2.356 22 G HA2 0.504 4.478 3.960 0.023 0.000 0.294 22 G HA3 0.504 4.478 3.960 0.023 0.000 0.294 22 G C -1.389 173.542 174.900 0.052 0.000 1.423 22 G CA -0.291 44.827 45.100 0.031 0.000 0.806 22 G HN 0.903 nan 8.290 nan 0.000 0.527 23 I N -1.204 119.425 120.570 0.097 0.000 2.488 23 I HA 0.852 5.036 4.170 0.023 0.000 0.299 23 I C -0.238 175.979 176.117 0.167 0.000 0.984 23 I CA -1.083 60.275 61.300 0.096 0.000 1.250 23 I CB 1.864 39.902 38.000 0.063 0.000 1.389 23 I HN 0.579 nan 8.210 nan 0.000 0.488 24 I N 4.112 124.758 120.570 0.126 0.000 2.603 24 I HA 0.519 4.703 4.170 0.023 0.000 0.300 24 I C 0.106 176.306 176.117 0.139 0.000 1.017 24 I CA -0.286 61.097 61.300 0.138 0.000 1.098 24 I CB 1.937 39.985 38.000 0.080 0.000 1.279 24 I HN 0.943 nan 8.210 nan 0.000 0.437 25 S N 5.124 120.927 115.700 0.173 0.000 2.687 25 S HA 0.575 5.059 4.470 0.023 0.000 0.283 25 S C 0.954 175.602 174.600 0.080 0.000 1.170 25 S CA -0.207 58.074 58.200 0.134 0.000 1.008 25 S CB 1.668 64.985 63.200 0.194 0.000 1.026 25 S HN 0.826 nan 8.310 nan 0.000 0.541 26 A N 0.363 123.217 122.820 0.056 0.000 2.019 26 A HA -0.043 4.291 4.320 0.023 0.000 0.219 26 A C 1.540 179.147 177.584 0.038 0.000 1.164 26 A CA 1.377 53.438 52.037 0.039 0.000 0.644 26 A CB -0.873 18.143 19.000 0.028 0.000 0.805 26 A HN 0.843 nan 8.150 nan 0.000 0.449 27 E N -1.127 119.101 120.200 0.046 0.000 2.511 27 E HA 0.312 4.676 4.350 0.023 0.000 0.196 27 E C 1.242 177.863 176.600 0.034 0.000 1.066 27 E CA 0.675 57.098 56.400 0.038 0.000 0.871 27 E CB -0.315 29.411 29.700 0.043 0.000 0.863 27 E HN 0.718 nan 8.360 nan 0.000 0.520 28 G N 0.934 109.758 108.800 0.041 0.000 2.176 28 G HA2 -0.376 3.598 3.960 0.023 0.000 0.253 28 G HA3 -0.376 3.598 3.960 0.023 0.000 0.253 28 G C 0.319 175.233 174.900 0.024 0.000 0.979 28 G CA 0.311 45.430 45.100 0.032 0.000 0.641 28 G HN 0.293 nan 8.290 nan 0.000 0.530 29 K N 0.525 120.940 120.400 0.026 0.000 2.234 29 K HA 0.646 4.980 4.320 0.023 0.000 0.282 29 K C 0.049 176.614 176.600 -0.059 0.000 1.039 29 K CA -0.662 55.595 56.287 -0.050 0.000 0.928 29 K CB 0.304 32.761 32.500 -0.072 0.000 1.039 29 K HN 0.246 nan 8.250 nan 0.000 0.470 30 I N 4.576 125.066 120.570 -0.134 0.000 2.404 30 I HA 0.217 4.401 4.170 0.023 0.000 0.293 30 I C -1.002 174.988 176.117 -0.211 0.000 0.992 30 I CA -1.030 60.246 61.300 -0.041 0.000 1.149 30 I CB 1.094 39.125 38.000 0.051 0.000 1.315 30 I HN 0.499 nan 8.210 nan 0.000 0.446 31 Y N 6.353 126.701 120.300 0.081 0.000 2.335 31 Y HA 0.411 4.977 4.550 0.027 0.000 0.339 31 Y C -2.219 173.725 175.900 0.074 0.000 0.987 31 Y CA -2.760 55.386 58.100 0.076 0.000 1.140 31 Y CB 0.459 38.942 38.460 0.037 0.000 1.173 31 Y HN 0.364 nan 8.280 nan 0.000 0.486 32 P HA 0.076 nan 4.420 nan 0.000 0.271 32 P C -0.668 176.687 177.300 0.091 0.000 1.244 32 P CA -0.394 62.783 63.100 0.127 0.000 0.793 32 P CB 0.791 32.583 31.700 0.153 0.000 0.984 33 L N 0.833 122.079 121.223 0.038 0.000 2.313 33 L HA 0.374 4.728 4.340 0.023 0.000 0.282 33 L C 1.435 178.313 176.870 0.014 0.000 1.092 33 L CA -0.386 54.460 54.840 0.011 0.000 0.831 33 L CB 0.046 42.097 42.059 -0.014 0.000 1.159 33 L HN 0.455 nan 8.230 nan 0.000 0.442 34 G N 1.546 110.351 108.800 0.009 0.000 2.684 34 G HA2 0.141 4.115 3.960 0.023 0.000 0.255 34 G HA3 0.141 4.115 3.960 0.023 0.000 0.255 34 G C 0.691 175.596 174.900 0.009 0.000 1.219 34 G CA -0.373 44.735 45.100 0.013 0.000 0.901 34 G HN 0.634 nan 8.290 nan 0.000 0.548 35 S N -0.634 115.079 115.700 0.022 0.000 2.441 35 S HA 0.002 4.486 4.470 0.023 0.000 0.224 35 S C 1.235 175.866 174.600 0.051 0.000 1.043 35 S CA 0.561 58.785 58.200 0.040 0.000 0.948 35 S CB -0.249 62.980 63.200 0.049 0.000 0.810 35 S HN 0.862 nan 8.310 nan 0.000 0.504 36 D N 1.052 121.477 120.400 0.041 0.000 2.325 36 D HA -0.052 4.602 4.640 0.023 0.000 0.237 36 D C 1.405 177.738 176.300 0.054 0.000 1.328 36 D CA 0.988 55.019 54.000 0.052 0.000 0.918 36 D CB 0.164 40.987 40.800 0.038 0.000 1.156 36 D HN 0.239 nan 8.370 nan 0.000 0.485 37 T N -3.485 111.115 114.554 0.077 0.000 2.942 37 T HA -0.030 4.334 4.350 0.023 0.000 0.265 37 T C 2.077 176.806 174.700 0.047 0.000 1.062 37 T CA 2.039 64.196 62.100 0.095 0.000 1.139 37 T CB -0.629 68.323 68.868 0.140 0.000 0.883 37 T HN 0.631 nan 8.240 nan 0.000 0.468 38 K N 1.256 121.675 120.400 0.032 0.000 2.173 38 K HA -0.030 4.304 4.320 0.023 0.000 0.207 38 K C 2.445 179.031 176.600 -0.023 0.000 1.046 38 K CA 1.877 58.172 56.287 0.014 0.000 0.929 38 K CB -1.617 30.889 32.500 0.010 0.000 0.720 38 K HN 0.468 nan 8.250 nan 0.000 0.453 39 V N 0.730 120.617 119.914 -0.044 0.000 2.244 39 V HA -0.178 3.956 4.120 0.023 0.000 0.244 39 V C 2.443 178.412 176.094 -0.208 0.000 1.042 39 V CA 1.346 63.585 62.300 -0.103 0.000 1.006 39 V CB -0.389 31.381 31.823 -0.088 0.000 0.641 39 V HN 0.466 nan 8.190 nan 0.000 0.446 40 L N 1.150 122.223 121.223 -0.250 0.000 2.131 40 L HA -0.117 4.237 4.340 0.023 0.000 0.210 40 L C 2.750 179.386 176.870 -0.390 0.000 1.092 40 L CA 2.492 57.022 54.840 -0.517 0.000 0.759 40 L CB -1.626 40.106 42.059 -0.545 0.000 0.903 40 L HN 0.654 nan 8.230 nan 0.000 0.435 41 S N -1.993 113.661 115.700 -0.077 0.000 2.371 41 S HA -0.148 4.336 4.470 0.023 0.000 0.224 41 S C 1.968 176.549 174.600 -0.030 0.000 1.029 41 S CA 1.399 59.630 58.200 0.052 0.000 0.978 41 S CB -0.662 62.613 63.200 0.126 0.000 0.833 41 S HN 0.377 nan 8.310 nan 0.000 0.466 42 T N 2.744 117.251 114.554 -0.078 0.000 2.684 42 T HA -0.025 4.339 4.350 0.023 0.000 0.267 42 T C 1.667 176.282 174.700 -0.142 0.000 1.036 42 T CA 1.660 63.714 62.100 -0.077 0.000 1.148 42 T CB -0.499 68.320 68.868 -0.082 0.000 0.863 42 T HN 0.269 nan 8.240 nan 0.000 0.436 43 I N 0.562 120.951 120.570 -0.302 0.000 2.202 43 I HA -0.026 4.158 4.170 0.023 0.000 0.242 43 I C 1.894 177.759 176.117 -0.420 0.000 1.091 43 I CA 0.766 61.825 61.300 -0.403 0.000 1.368 43 I CB -0.892 36.745 38.000 -0.605 0.000 1.058 43 I HN 0.144 nan 8.210 nan 0.000 0.410 44 F N 0.665 120.414 119.950 -0.335 0.000 2.134 44 F HA -0.174 4.366 4.527 0.022 0.000 0.299 44 F C 2.571 178.247 175.800 -0.207 0.000 1.097 44 F CA 1.384 59.055 58.000 -0.548 0.000 1.264 44 F CB -1.073 37.368 39.000 -0.932 0.000 1.001 44 F HN 0.199 nan 8.300 nan 0.000 0.479 45 E N 0.669 120.929 120.200 0.098 0.000 2.038 45 E HA -0.216 4.148 4.350 0.023 0.000 0.195 45 E C 2.209 178.932 176.600 0.205 0.000 1.000 45 E CA 1.492 58.012 56.400 0.200 0.000 0.803 45 E CB -0.295 29.497 29.700 0.154 0.000 0.750 45 E HN 0.370 nan 8.360 nan 0.000 0.448 46 L N 0.032 121.325 121.223 0.117 0.000 2.141 46 L HA -0.125 4.229 4.340 0.023 0.000 0.209 46 L C 2.445 179.407 176.870 0.152 0.000 1.094 46 L CA 0.676 55.587 54.840 0.119 0.000 0.763 46 L CB -0.445 41.648 42.059 0.056 0.000 0.908 46 L HN 0.213 nan 8.230 nan 0.000 0.437 47 F N 0.510 120.440 119.950 -0.033 0.000 2.216 47 F HA -0.215 4.324 4.527 0.021 0.000 0.300 47 F C 2.439 178.254 175.800 0.026 0.000 1.085 47 F CA 1.533 59.519 58.000 -0.024 0.000 1.326 47 F CB -0.081 38.893 39.000 -0.043 0.000 1.027 47 F HN -0.074 nan 8.300 nan 0.000 0.497 48 S N -0.069 115.746 115.700 0.192 0.000 2.446 48 S HA -0.020 4.464 4.470 0.023 0.000 0.225 48 S C 1.881 176.430 174.600 -0.084 0.000 1.016 48 S CA 0.250 58.504 58.200 0.089 0.000 0.943 48 S CB -0.138 63.215 63.200 0.255 0.000 0.786 48 S HN 0.356 nan 8.310 nan 0.000 0.508 49 R N 1.406 121.901 120.500 -0.008 0.000 2.115 49 R HA -0.141 4.213 4.340 0.023 0.000 0.239 49 R C -0.728 175.499 176.300 -0.121 0.000 1.133 49 R CA 2.016 58.094 56.100 -0.036 0.000 0.935 49 R CB -1.752 28.623 30.300 0.124 0.000 0.853 49 R HN 0.324 nan 8.270 nan 0.000 0.433 50 P HA -0.159 nan 4.420 nan 0.000 0.215 50 P C 1.312 178.525 177.300 -0.145 0.000 1.157 50 P CA 1.410 64.438 63.100 -0.121 0.000 0.868 50 P CB -0.200 31.414 31.700 -0.143 0.000 0.788 51 I N -1.462 118.999 120.570 -0.181 0.000 2.091 51 I HA -0.271 3.913 4.170 0.023 0.000 0.239 51 I C 2.346 178.363 176.117 -0.166 0.000 1.061 51 I CA 1.833 63.035 61.300 -0.163 0.000 1.317 51 I CB -1.318 36.579 38.000 -0.172 0.000 1.031 51 I HN -0.128 nan 8.210 nan 0.000 0.401 52 I N 1.426 121.852 120.570 -0.240 0.000 2.151 52 I HA -0.311 3.873 4.170 0.023 0.000 0.243 52 I C 2.247 178.241 176.117 -0.204 0.000 1.080 52 I CA 2.055 63.177 61.300 -0.297 0.000 1.339 52 I CB -0.658 36.959 38.000 -0.640 0.000 1.039 52 I HN 0.307 nan 8.210 nan 0.000 0.409 53 N N 0.413 119.013 118.700 -0.167 0.000 2.188 53 N HA -0.173 4.581 4.740 0.023 0.000 0.184 53 N C 1.742 177.219 175.510 -0.054 0.000 1.018 53 N CA 0.903 53.904 53.050 -0.082 0.000 0.858 53 N CB -0.134 38.328 38.487 -0.042 0.000 0.989 53 N HN 0.295 nan 8.380 nan 0.000 0.426 54 K N 0.809 121.169 120.400 -0.065 0.000 1.984 54 K HA -0.050 4.284 4.320 0.023 0.000 0.209 54 K C 1.525 178.120 176.600 -0.008 0.000 1.046 54 K CA 1.056 57.321 56.287 -0.038 0.000 0.934 54 K CB -0.032 32.438 32.500 -0.049 0.000 0.717 54 K HN 0.010 nan 8.250 nan 0.000 0.438 55 I N 1.714 122.273 120.570 -0.018 0.000 2.335 55 I HA -0.214 3.970 4.170 0.023 0.000 0.251 55 I C 2.543 178.720 176.117 0.099 0.000 1.129 55 I CA 1.350 62.676 61.300 0.044 0.000 1.402 55 I CB -1.669 36.326 38.000 -0.009 0.000 1.069 55 I HN 0.258 nan 8.210 nan 0.000 0.424 56 A N 0.954 123.787 122.820 0.022 0.000 1.877 56 A HA -0.208 4.126 4.320 0.023 0.000 0.216 56 A C 2.278 179.954 177.584 0.152 0.000 1.186 56 A CA 1.618 53.686 52.037 0.053 0.000 0.620 56 A CB -0.599 18.393 19.000 -0.014 0.000 0.822 56 A HN 0.494 nan 8.150 nan 0.000 0.443 57 E N -0.393 119.852 120.200 0.074 0.000 2.051 57 E HA -0.204 4.160 4.350 0.023 0.000 0.192 57 E C 2.011 178.644 176.600 0.055 0.000 0.991 57 E CA 1.211 57.640 56.400 0.047 0.000 0.799 57 E CB -0.226 29.480 29.700 0.010 0.000 0.748 57 E HN 0.633 nan 8.360 nan 0.000 0.449 58 K N 0.599 121.037 120.400 0.062 0.000 2.442 58 K HA -0.182 4.152 4.320 0.023 0.000 0.199 58 K C 1.027 177.579 176.600 -0.079 0.000 1.044 58 K CA 1.170 57.458 56.287 0.002 0.000 0.941 58 K CB 0.046 32.554 32.500 0.013 0.000 0.759 58 K HN 0.309 nan 8.250 nan 0.000 0.472 59 H N -1.700 117.419 119.070 0.082 0.000 2.893 59 H HA 0.118 4.689 4.556 0.024 0.000 0.270 59 H C 0.664 176.072 175.328 0.133 0.000 1.095 59 H CA 0.616 56.752 56.048 0.147 0.000 1.186 59 H CB 1.367 31.275 29.762 0.244 0.000 1.562 59 H HN 0.464 nan 8.280 nan 0.000 0.536 60 G N 0.932 109.813 108.800 0.135 0.000 2.132 60 G HA2 -0.268 3.705 3.960 0.023 0.000 0.234 60 G HA3 -0.268 3.705 3.960 0.023 0.000 0.234 60 G C -0.505 174.317 174.900 -0.129 0.000 0.989 60 G CA -0.201 44.879 45.100 -0.033 0.000 0.676 60 G HN 0.324 nan 8.290 nan 0.000 0.522 61 Y N -0.448 119.815 120.300 -0.061 0.000 2.361 61 Y HA 0.673 5.238 4.550 0.024 0.000 0.332 61 Y C 1.155 176.934 175.900 -0.200 0.000 1.101 61 Y CA -1.038 56.975 58.100 -0.144 0.000 1.137 61 Y CB 1.171 39.570 38.460 -0.102 0.000 1.207 61 Y HN 0.111 nan 8.280 nan 0.000 0.463 62 I N 3.156 123.600 120.570 -0.210 0.000 2.395 62 I HA 0.199 4.383 4.170 0.023 0.000 0.289 62 I C -0.588 175.424 176.117 -0.175 0.000 1.023 62 I CA -0.548 60.579 61.300 -0.287 0.000 1.350 62 I CB 0.858 38.452 38.000 -0.677 0.000 1.409 62 I HN 0.230 nan 8.210 nan 0.000 0.507 63 V N 6.369 126.256 119.914 -0.046 0.000 2.481 63 V HA 0.344 4.478 4.120 0.023 0.000 0.286 63 V C -0.084 176.076 176.094 0.110 0.000 1.042 63 V CA -0.302 62.029 62.300 0.052 0.000 0.928 63 V CB 1.635 33.504 31.823 0.076 0.000 0.986 63 V HN 0.764 nan 8.190 nan 0.000 0.462 64 E N 3.476 123.793 120.200 0.195 0.000 2.308 64 E HA 0.514 4.878 4.350 0.023 0.000 0.275 64 E C -1.206 175.497 176.600 0.172 0.000 0.890 64 E CA -0.602 55.924 56.400 0.210 0.000 0.754 64 E CB 2.031 31.918 29.700 0.311 0.000 1.207 64 E HN 0.775 nan 8.360 nan 0.000 0.426 65 E N 3.243 123.495 120.200 0.087 0.000 2.264 65 E HA 0.481 4.845 4.350 0.023 0.000 0.260 65 E C -2.278 174.308 176.600 -0.022 0.000 0.961 65 E CA -2.135 54.241 56.400 -0.041 0.000 0.834 65 E CB 1.603 31.247 29.700 -0.095 0.000 1.230 65 E HN 0.409 nan 8.360 nan 0.000 0.412 66 P HA 0.142 nan 4.420 nan 0.000 0.279 66 P C -0.159 177.109 177.300 -0.054 0.000 1.252 66 P CA -0.193 62.889 63.100 -0.030 0.000 0.811 66 P CB 1.086 32.792 31.700 0.010 0.000 1.035 67 K N 0.513 120.868 120.400 -0.075 0.000 2.056 67 K HA 0.140 4.474 4.320 0.023 0.000 0.205 67 K C 1.639 178.166 176.600 -0.122 0.000 1.035 67 K CA 1.758 57.996 56.287 -0.081 0.000 0.955 67 K CB -1.635 30.816 32.500 -0.081 0.000 0.769 67 K HN 0.804 nan 8.250 nan 0.000 0.447 68 Q N 1.265 120.932 119.800 -0.221 0.000 2.274 68 Q HA 0.239 4.593 4.340 0.023 0.000 0.280 68 Q C 1.028 176.898 176.000 -0.217 0.000 1.047 68 Q CA 0.503 56.111 55.803 -0.325 0.000 0.907 68 Q CB 0.354 28.633 28.738 -0.765 0.000 1.171 68 Q HN 0.646 nan 8.270 nan 0.000 0.381 69 Q N 0.728 120.464 119.800 -0.106 0.000 2.435 69 Q HA -0.023 4.331 4.340 0.023 0.000 0.207 69 Q C 0.082 176.113 176.000 0.052 0.000 0.956 69 Q CA 1.317 57.105 55.803 -0.025 0.000 0.917 69 Q CB 0.407 29.133 28.738 -0.019 0.000 0.997 69 Q HN 0.948 nan 8.270 nan 0.000 0.497 70 N N -0.575 118.199 118.700 0.124 0.000 2.635 70 N HA 0.087 4.841 4.740 0.023 0.000 0.307 70 N C -1.252 174.472 175.510 0.358 0.000 1.433 70 N CA -0.275 52.888 53.050 0.188 0.000 0.973 70 N CB 0.156 38.734 38.487 0.150 0.000 1.304 70 N HN -0.031 nan 8.380 nan 0.000 0.507 71 H N 0.044 119.157 119.070 0.071 0.000 2.589 71 H HA 0.273 4.840 4.556 0.018 0.000 0.335 71 H C -1.206 174.205 175.328 0.138 0.000 1.019 71 H CA -1.170 54.943 56.048 0.108 0.000 1.213 71 H CB 0.582 30.377 29.762 0.055 0.000 1.472 71 H HN 0.321 nan 8.280 nan 0.000 0.508 72 Y N 6.156 126.512 120.300 0.093 0.000 2.379 72 Y HA 0.342 4.901 4.550 0.015 0.000 0.337 72 Y C -2.607 173.254 175.900 -0.065 0.000 1.238 72 Y CA -1.563 56.553 58.100 0.026 0.000 1.405 72 Y CB 0.885 39.394 38.460 0.083 0.000 1.310 72 Y HN 0.460 nan 8.280 nan 0.000 0.569 73 P HA 0.197 nan 4.420 nan 0.000 0.288 73 P C -0.646 176.418 177.300 -0.394 0.000 1.300 73 P CA -0.316 62.211 63.100 -0.956 0.000 0.910 73 P CB 1.754 32.668 31.700 -1.310 0.000 1.256 74 D N -0.318 119.865 120.400 -0.362 0.000 2.123 74 D HA -0.056 4.598 4.640 0.023 0.000 0.196 74 D C 0.179 175.843 176.300 -1.059 0.000 0.992 74 D CA 1.922 55.519 54.000 -0.673 0.000 0.833 74 D CB -0.237 40.167 40.800 -0.660 0.000 0.954 74 D HN 0.373 nan 8.370 nan 0.000 0.455 75 F N -0.426 119.496 119.950 -0.047 0.000 2.539 75 F HA 0.339 4.883 4.527 0.028 0.000 0.318 75 F C 0.084 175.883 175.800 -0.002 0.000 1.135 75 F CA -0.867 57.128 58.000 -0.009 0.000 0.915 75 F CB 2.041 41.040 39.000 -0.001 0.000 1.176 75 F HN -0.504 nan 8.300 nan 0.000 0.440 76 T N 4.819 119.521 114.554 0.246 0.000 2.758 76 T HA 0.628 4.992 4.350 0.023 0.000 0.285 76 T C -0.741 174.092 174.700 0.222 0.000 0.981 76 T CA -0.412 61.857 62.100 0.283 0.000 0.965 76 T CB 0.655 69.764 68.868 0.402 0.000 0.927 76 T HN 0.170 nan 8.240 nan 0.000 0.448 77 L N 4.904 126.193 121.223 0.111 0.000 2.329 77 L HA 0.677 5.031 4.340 0.023 0.000 0.279 77 L C -0.714 176.257 176.870 0.169 0.000 1.014 77 L CA -0.912 53.954 54.840 0.043 0.000 0.814 77 L CB 0.903 42.846 42.059 -0.194 0.000 1.257 77 L HN 0.745 nan 8.230 nan 0.000 0.424 78 Y N 0.292 120.685 120.300 0.155 0.000 2.409 78 Y HA 0.502 5.065 4.550 0.021 0.000 0.321 78 Y C -1.126 174.759 175.900 -0.024 0.000 1.209 78 Y CA -1.292 56.855 58.100 0.079 0.000 1.086 78 Y CB 1.006 39.354 38.460 -0.186 0.000 1.320 78 Y HN 0.445 nan 8.280 nan 0.000 0.440 79 K N 5.941 126.211 120.400 -0.216 0.000 2.368 79 K HA 0.193 4.527 4.320 0.023 0.000 0.282 79 K C -2.076 174.467 176.600 -0.095 0.000 1.035 79 K CA -1.464 54.604 56.287 -0.364 0.000 0.973 79 K CB 1.065 33.278 32.500 -0.479 0.000 0.957 79 K HN 0.455 nan 8.250 nan 0.000 0.474 80 P HA -0.265 nan 4.420 nan 0.000 0.217 80 P C 1.164 178.487 177.300 0.040 0.000 1.151 80 P CA 1.455 64.580 63.100 0.041 0.000 0.849 80 P CB 0.176 31.855 31.700 -0.034 0.000 0.787 81 S N -0.716 114.966 115.700 -0.030 0.000 2.423 81 S HA -0.141 4.343 4.470 0.023 0.000 0.231 81 S C 0.682 175.259 174.600 -0.038 0.000 1.014 81 S CA 0.693 58.871 58.200 -0.037 0.000 0.965 81 S CB -0.933 62.231 63.200 -0.060 0.000 0.785 81 S HN 0.372 nan 8.310 nan 0.000 0.495 82 E N 0.804 120.981 120.200 -0.038 0.000 3.132 82 E HA 0.307 4.670 4.350 0.023 0.000 0.241 82 E C -2.514 174.051 176.600 -0.058 0.000 1.196 82 E CA -1.993 54.376 56.400 -0.052 0.000 0.869 82 E CB 1.174 30.839 29.700 -0.060 0.000 1.387 82 E HN 0.207 nan 8.360 nan 0.000 0.393 83 P HA -0.136 nan 4.420 nan 0.000 0.231 83 P C 0.038 177.122 177.300 -0.360 0.000 1.158 83 P CA 0.770 63.687 63.100 -0.304 0.000 0.763 83 P CB 0.192 31.686 31.700 -0.345 0.000 0.805 84 N N -0.428 118.143 118.700 -0.214 0.000 2.280 84 N HA 0.040 4.794 4.740 0.023 0.000 0.192 84 N C 0.316 175.718 175.510 -0.179 0.000 1.109 84 N CA 0.239 53.169 53.050 -0.200 0.000 0.855 84 N CB 0.092 38.502 38.487 -0.128 0.000 0.974 84 N HN 0.097 nan 8.380 nan 0.000 0.482 85 K N 1.006 121.313 120.400 -0.155 0.000 2.724 85 K HA 0.217 4.551 4.320 0.023 0.000 0.198 85 K C -0.734 175.780 176.600 -0.144 0.000 1.099 85 K CA -0.233 55.982 56.287 -0.120 0.000 1.025 85 K CB 0.815 33.281 32.500 -0.056 0.000 1.509 85 K HN 0.018 nan 8.250 nan 0.000 0.564 86 K N 1.524 121.747 120.400 -0.295 0.000 2.185 86 K HA 0.343 4.677 4.320 0.023 0.000 0.271 86 K C 0.013 176.479 176.600 -0.223 0.000 1.013 86 K CA -0.210 55.861 56.287 -0.361 0.000 0.943 86 K CB 1.122 33.076 32.500 -0.910 0.000 0.998 86 K HN 0.227 nan 8.250 nan 0.000 0.468 87 I N 1.849 122.315 120.570 -0.173 0.000 2.377 87 I HA 0.290 4.474 4.170 0.023 0.000 0.293 87 I C -0.219 175.801 176.117 -0.162 0.000 0.987 87 I CA -0.809 60.283 61.300 -0.347 0.000 1.185 87 I CB 1.832 39.409 38.000 -0.705 0.000 1.341 87 I HN 0.593 nan 8.210 nan 0.000 0.455 88 A N 7.882 130.524 122.820 -0.295 0.000 2.304 88 A HA 0.787 5.121 4.320 0.023 0.000 0.323 88 A C -0.538 176.956 177.584 -0.151 0.000 1.195 88 A CA -0.472 51.406 52.037 -0.265 0.000 0.826 88 A CB 0.555 19.237 19.000 -0.530 0.000 1.184 88 A HN 0.681 nan 8.150 nan 0.000 0.496 89 I N 2.296 122.848 120.570 -0.031 0.000 2.382 89 I HA 0.298 4.482 4.170 0.023 0.000 0.286 89 I C -0.880 175.342 176.117 0.174 0.000 1.002 89 I CA -0.317 61.080 61.300 0.163 0.000 1.135 89 I CB 1.741 39.896 38.000 0.259 0.000 1.288 89 I HN 0.686 nan 8.210 nan 0.000 0.448 90 D N 5.321 125.841 120.400 0.199 0.000 2.342 90 D HA 0.617 5.271 4.640 0.023 0.000 0.243 90 D C -0.971 175.456 176.300 0.212 0.000 1.019 90 D CA -0.402 53.720 54.000 0.203 0.000 0.864 90 D CB 2.133 43.115 40.800 0.304 0.000 1.315 90 D HN 0.213 nan 8.370 nan 0.000 0.468 91 I N 2.077 122.778 120.570 0.218 0.000 2.412 91 I HA 0.652 4.835 4.170 0.023 0.000 0.296 91 I C -0.373 175.849 176.117 0.174 0.000 0.987 91 I CA -0.239 61.185 61.300 0.207 0.000 1.180 91 I CB 1.622 39.805 38.000 0.305 0.000 1.340 91 I HN 0.425 nan 8.210 nan 0.000 0.455 92 A N 3.933 126.825 122.820 0.121 0.000 2.515 92 A HA 0.928 5.262 4.320 0.023 0.000 0.298 92 A C -0.775 176.971 177.584 0.269 0.000 1.059 92 A CA -0.446 51.698 52.037 0.178 0.000 0.698 92 A CB 1.513 20.563 19.000 0.083 0.000 1.289 92 A HN 0.571 nan 8.150 nan 0.000 0.404 93 T N 0.321 115.127 114.554 0.420 0.000 2.896 93 T HA 0.870 5.234 4.350 0.023 0.000 0.297 93 T C -0.537 174.362 174.700 0.332 0.000 1.108 93 T CA -0.294 62.080 62.100 0.457 0.000 1.004 93 T CB 1.957 71.090 68.868 0.442 0.000 1.159 93 T HN 1.154 nan 8.240 nan 0.000 0.499 94 T N -0.392 114.249 114.554 0.145 0.000 2.749 94 T HA 0.656 5.020 4.350 0.023 0.000 0.310 94 T C -1.726 172.757 174.700 -0.361 0.000 1.496 94 T CA -0.358 61.653 62.100 -0.149 0.000 1.006 94 T CB 0.122 68.647 68.868 -0.571 0.000 1.457 94 T HN 0.761 nan 8.240 nan 0.000 0.497 95 Y N -0.603 119.421 120.300 -0.460 0.000 2.567 95 Y HA 0.845 5.409 4.550 0.023 0.000 0.333 95 Y C 0.430 176.088 175.900 -0.404 0.000 1.106 95 Y CA -0.599 57.074 58.100 -0.712 0.000 1.157 95 Y CB 1.607 39.764 38.460 -0.506 0.000 1.277 95 Y HN 0.863 nan 8.280 nan 0.000 0.490 96 T N 1.624 115.970 114.554 -0.347 0.000 2.893 96 T HA 0.491 4.855 4.350 0.023 0.000 0.291 96 T C -1.030 173.601 174.700 -0.114 0.000 1.028 96 T CA -0.380 61.609 62.100 -0.185 0.000 0.995 96 T CB 1.002 69.781 68.868 -0.148 0.000 1.051 96 T HN 0.838 nan 8.240 nan 0.000 0.470 103 I N -2.677 117.731 120.570 -0.270 0.000 2.969 103 I HA 0.883 5.067 4.170 0.023 0.000 0.307 103 I C -1.134 174.900 176.117 -0.138 0.000 1.149 103 I CA -0.839 60.310 61.300 -0.253 0.000 1.008 103 I CB 2.071 39.874 38.000 -0.328 0.000 1.232 103 I HN 0.594 nan 8.210 nan 0.000 0.435 104 K N 2.951 123.250 120.400 -0.168 0.000 2.477 104 K HA 0.834 5.168 4.320 0.023 0.000 0.255 104 K C -2.087 174.358 176.600 -0.259 0.000 0.952 104 K CA -0.464 55.854 56.287 0.053 0.000 0.826 104 K CB 1.901 34.523 32.500 0.205 0.000 1.331 104 K HN 0.600 nan 8.250 nan 0.000 0.437 105 F N 0.001 120.060 119.950 0.182 0.000 2.631 105 F HA 0.688 5.224 4.527 0.014 0.000 0.328 105 F C 0.965 176.847 175.800 0.136 0.000 1.067 105 F CA -0.565 57.515 58.000 0.133 0.000 0.969 105 F CB 2.934 42.025 39.000 0.152 0.000 1.332 105 F HN 0.601 nan 8.300 nan 0.000 0.490 106 T N -0.326 114.420 114.554 0.320 0.000 2.859 106 T HA 0.629 4.993 4.350 0.023 0.000 0.281 106 T C -0.343 174.478 174.700 0.202 0.000 1.005 106 T CA -0.672 61.547 62.100 0.197 0.000 1.025 106 T CB 1.297 70.246 68.868 0.135 0.000 0.977 106 T HN 0.548 nan 8.240 nan 0.000 0.458 107 L N 1.628 122.919 121.223 0.113 0.000 3.289 107 L HA 0.534 4.888 4.340 0.023 0.000 0.291 107 L C 1.070 177.965 176.870 0.042 0.000 1.279 107 L CA -0.468 54.431 54.840 0.100 0.000 1.025 107 L CB -0.279 41.831 42.059 0.086 0.000 1.413 107 L HN 1.254 nan 8.230 nan 0.000 0.593 108 G N -0.276 108.534 108.800 0.017 0.000 2.663 108 G HA2 -0.042 3.932 3.960 0.023 0.000 0.686 108 G HA3 -0.042 3.932 3.960 0.023 0.000 0.686 108 G C -0.008 174.781 174.900 -0.185 0.000 1.288 108 G CA -0.648 44.427 45.100 -0.041 0.000 0.836 108 G HN 0.337 nan 8.290 nan 0.000 0.584 109 G N -1.155 107.478 108.800 -0.279 0.000 2.606 109 G HA2 0.597 4.571 3.960 0.023 0.000 0.252 109 G HA3 0.597 4.571 3.960 0.023 0.000 0.252 109 G C 0.478 175.120 174.900 -0.429 0.000 1.206 109 G CA 0.592 45.457 45.100 -0.391 0.000 0.861 109 G HN 1.814 nan 8.290 nan 0.000 0.561 110 Y N -2.278 117.825 120.300 -0.328 0.000 2.612 110 Y HA 0.339 4.906 4.550 0.027 0.000 0.250 110 Y C 1.534 177.285 175.900 -0.247 0.000 1.175 110 Y CA 0.038 57.956 58.100 -0.303 0.000 1.205 110 Y CB -0.193 38.193 38.460 -0.124 0.000 1.201 110 Y HN 0.459 nan 8.280 nan 0.000 0.532 111 T N -3.458 110.924 114.554 -0.287 0.000 3.043 111 T HA 0.275 4.639 4.350 0.023 0.000 0.272 111 T C 0.921 175.464 174.700 -0.260 0.000 0.990 111 T CA 0.399 62.377 62.100 -0.203 0.000 0.897 111 T CB -0.282 68.485 68.868 -0.168 0.000 1.111 111 T HN 0.299 nan 8.240 nan 0.000 0.529 112 S N 2.141 117.593 115.700 -0.413 0.000 3.224 112 S HA 0.274 4.758 4.470 0.023 0.000 0.171 112 S C 1.483 175.859 174.600 -0.374 0.000 0.846 112 S CA 0.161 58.144 58.200 -0.361 0.000 1.328 112 S CB -1.135 61.856 63.200 -0.349 0.000 0.614 112 S HN 0.343 nan 8.310 nan 0.000 0.578 113 F N 2.860 122.682 119.950 -0.212 0.000 2.202 113 F HA 0.052 4.589 4.527 0.017 0.000 0.301 113 F C 2.269 177.786 175.800 -0.472 0.000 1.082 113 F CA 0.758 58.614 58.000 -0.239 0.000 1.313 113 F CB -1.181 37.733 39.000 -0.144 0.000 1.024 113 F HN 0.396 nan 8.300 nan 0.000 0.495 114 I N -0.744 119.401 120.570 -0.710 0.000 2.830 114 I HA -0.039 4.145 4.170 0.023 0.000 0.263 114 I C 2.046 177.935 176.117 -0.380 0.000 1.230 114 I CA 1.149 62.025 61.300 -0.708 0.000 1.480 114 I CB -0.324 37.300 38.000 -0.627 0.000 1.095 114 I HN 0.140 nan 8.210 nan 0.000 0.455 115 R N 1.402 121.743 120.500 -0.266 0.000 2.250 115 R HA 0.216 4.570 4.340 0.023 0.000 0.194 115 R C 0.456 176.709 176.300 -0.078 0.000 0.927 115 R CA 0.808 56.825 56.100 -0.137 0.000 1.052 115 R CB 0.000 30.240 30.300 -0.101 0.000 1.055 115 R HN 0.559 nan 8.270 nan 0.000 0.537 116 N N 1.178 119.833 118.700 -0.075 0.000 2.648 116 N HA 0.063 4.817 4.740 0.023 0.000 0.261 116 N C -0.024 175.510 175.510 0.040 0.000 1.138 116 N CA -0.390 52.655 53.050 -0.009 0.000 0.804 116 N CB 0.616 39.095 38.487 -0.012 0.000 1.237 116 N HN 0.032 nan 8.380 nan 0.000 0.532 117 N N 0.341 119.094 118.700 0.089 0.000 2.341 117 N HA -0.281 4.473 4.740 0.023 0.000 0.204 117 N C 1.372 177.021 175.510 0.231 0.000 0.955 117 N CA 3.260 56.428 53.050 0.196 0.000 0.946 117 N CB 0.159 38.760 38.487 0.189 0.000 1.027 117 N HN 0.742 nan 8.380 nan 0.000 0.533 118 T N -4.506 110.142 114.554 0.157 0.000 3.111 118 T HA 0.182 4.546 4.350 0.023 0.000 0.284 118 T C 0.232 174.992 174.700 0.099 0.000 0.983 118 T CA -0.568 61.618 62.100 0.142 0.000 0.900 118 T CB 0.386 69.315 68.868 0.102 0.000 1.132 118 T HN 0.048 nan 8.240 nan 0.000 0.531 119 K N 2.242 122.698 120.400 0.093 0.000 2.258 119 K HA 0.240 4.574 4.320 0.023 0.000 0.284 119 K C -0.460 176.151 176.600 0.018 0.000 1.051 119 K CA -0.136 56.168 56.287 0.028 0.000 0.923 119 K CB 0.154 32.652 32.500 -0.004 0.000 1.046 119 K HN 0.172 nan 8.250 nan 0.000 0.474 120 N N 1.884 120.469 118.700 -0.192 0.000 2.714 120 N HA -0.246 4.508 4.740 0.023 0.000 0.253 120 N C -1.119 174.232 175.510 -0.266 0.000 1.024 120 N CA 0.838 53.616 53.050 -0.454 0.000 0.726 120 N CB -0.990 37.417 38.487 -0.132 0.000 0.908 120 N HN 0.549 nan 8.380 nan 0.000 0.542 121 I N -1.586 118.815 120.570 -0.280 0.000 2.841 121 I HA 0.240 4.423 4.170 0.023 0.000 0.298 121 I C 0.832 176.995 176.117 0.077 0.000 1.304 121 I CA -0.927 60.374 61.300 0.002 0.000 1.019 121 I CB 1.570 39.615 38.000 0.075 0.000 1.282 121 I HN -0.169 nan 8.210 nan 0.000 0.432 122 V N 5.398 125.397 119.914 0.142 0.000 2.358 122 V HA -0.095 4.039 4.120 0.023 0.000 0.246 122 V C -0.193 175.760 176.094 -0.234 0.000 1.047 122 V CA 1.487 63.812 62.300 0.040 0.000 1.035 122 V CB -0.669 31.205 31.823 0.085 0.000 0.658 122 V HN 0.570 nan 8.190 nan 0.000 0.452 123 Y N -1.890 118.543 120.300 0.222 0.000 2.512 123 Y HA 0.514 5.078 4.550 0.023 0.000 0.348 123 Y C -2.470 173.570 175.900 0.233 0.000 0.990 123 Y CA -3.177 54.995 58.100 0.120 0.000 1.033 123 Y CB 1.182 39.568 38.460 -0.124 0.000 1.259 123 Y HN -0.077 nan 8.280 nan 0.000 0.461 124 P HA -0.106 nan 4.420 nan 0.000 0.263 124 P C 0.629 178.170 177.300 0.402 0.000 1.175 124 P CA 0.516 63.783 63.100 0.279 0.000 0.761 124 P CB 0.381 32.191 31.700 0.185 0.000 0.794 125 F N 4.383 124.501 119.950 0.280 0.000 2.120 125 F HA -0.285 4.254 4.527 0.021 0.000 0.300 125 F C 1.595 177.605 175.800 0.349 0.000 1.095 125 F CA 2.361 60.557 58.000 0.327 0.000 1.249 125 F CB -0.491 38.654 39.000 0.242 0.000 0.995 125 F HN 0.342 nan 8.300 nan 0.000 0.480 126 D N -0.527 120.031 120.400 0.263 0.000 2.351 126 D HA -0.220 4.434 4.640 0.023 0.000 0.216 126 D C 1.584 177.894 176.300 0.016 0.000 0.968 126 D CA 1.120 55.185 54.000 0.108 0.000 0.899 126 D CB -1.042 39.836 40.800 0.128 0.000 0.907 126 D HN 0.501 nan 8.370 nan 0.000 0.514 127 Q N -1.244 118.560 119.800 0.006 0.000 2.425 127 Q HA 0.061 4.415 4.340 0.023 0.000 0.204 127 Q C -0.368 175.446 176.000 -0.309 0.000 0.933 127 Q CA 0.162 55.861 55.803 -0.173 0.000 0.939 127 Q CB 0.172 28.752 28.738 -0.264 0.000 1.044 127 Q HN 0.402 nan 8.270 nan 0.000 0.513 128 Y N 0.140 120.307 120.300 -0.222 0.000 2.323 128 Y HA 0.153 4.719 4.550 0.026 0.000 0.331 128 Y C 0.750 176.460 175.900 -0.317 0.000 1.092 128 Y CA -0.958 56.946 58.100 -0.326 0.000 1.150 128 Y CB 0.831 39.008 38.460 -0.472 0.000 1.200 128 Y HN 0.033 nan 8.280 nan 0.000 0.472 129 I N -0.354 120.130 120.570 -0.144 0.000 4.009 129 I HA 0.730 4.914 4.170 0.023 0.000 0.331 129 I C 0.111 176.162 176.117 -0.110 0.000 1.462 129 I CA -0.622 60.621 61.300 -0.096 0.000 1.117 129 I CB 0.019 37.980 38.000 -0.064 0.000 1.091 129 I HN 0.378 nan 8.210 nan 0.000 0.410 130 A N 0.312 122.957 122.820 -0.290 0.000 2.582 130 A HA 0.686 5.020 4.320 0.023 0.000 0.297 130 A C -1.534 175.685 177.584 -0.609 0.000 1.059 130 A CA -0.489 51.367 52.037 -0.302 0.000 0.705 130 A CB 0.750 19.555 19.000 -0.324 0.000 1.279 130 A HN 0.300 nan 8.150 nan 0.000 0.404 131 H N 1.671 120.768 119.070 0.045 0.000 2.970 131 H HA 0.357 4.926 4.556 0.022 0.000 0.315 131 H C -1.509 174.031 175.328 0.354 0.000 0.992 131 H CA -0.248 55.897 56.048 0.161 0.000 1.363 131 H CB 0.816 30.749 29.762 0.285 0.000 1.532 131 H HN 0.665 nan 8.280 nan 0.000 0.514 132 W N 3.196 124.578 121.300 0.137 0.000 2.606 132 W HA 0.382 5.054 4.660 0.019 0.000 0.332 132 W C -0.156 176.415 176.519 0.086 0.000 1.052 132 W CA -1.020 56.369 57.345 0.073 0.000 1.223 132 W CB 1.208 30.668 29.460 0.001 0.000 1.383 132 W HN 0.333 nan 8.180 nan 0.000 0.524 133 I N 4.514 125.242 120.570 0.263 0.000 2.328 133 I HA 0.264 4.448 4.170 0.023 0.000 0.287 133 I C -0.059 176.057 176.117 -0.002 0.000 1.012 133 I CA -1.269 60.113 61.300 0.137 0.000 1.195 133 I CB 0.628 38.691 38.000 0.106 0.000 1.350 133 I HN 0.227 nan 8.210 nan 0.000 0.464 134 I N 5.791 126.320 120.570 -0.068 0.000 2.308 134 I HA 0.296 4.479 4.170 0.023 0.000 0.293 134 I C 0.883 176.682 176.117 -0.531 0.000 1.078 134 I CA -0.010 61.119 61.300 -0.285 0.000 1.292 134 I CB 1.074 38.995 38.000 -0.131 0.000 1.423 134 I HN 0.621 nan 8.210 nan 0.000 0.493 135 G N 5.791 113.858 108.800 -1.221 0.000 2.372 135 G HA2 0.530 4.504 3.960 0.023 0.000 0.323 135 G HA3 0.530 4.504 3.960 0.023 0.000 0.323 135 G C -1.413 172.858 174.900 -1.048 0.000 1.152 135 G CA -0.249 43.948 45.100 -1.506 0.000 0.906 135 G HN 0.375 nan 8.290 nan 0.000 0.460 136 Y N 1.150 121.236 120.300 -0.356 0.000 2.341 136 Y HA 0.518 5.083 4.550 0.025 0.000 0.338 136 Y C 0.067 175.941 175.900 -0.043 0.000 0.965 136 Y CA -0.665 57.262 58.100 -0.287 0.000 1.108 136 Y CB 2.465 40.584 38.460 -0.569 0.000 1.180 136 Y HN 0.456 nan 8.280 nan 0.000 0.458 137 V N 6.293 126.241 119.914 0.058 0.000 2.769 137 V HA 0.761 4.895 4.120 0.023 0.000 0.312 137 V C -1.755 174.344 176.094 0.008 0.000 1.061 137 V CA -0.725 61.585 62.300 0.017 0.000 0.931 137 V CB 1.695 33.513 31.823 -0.010 0.000 1.010 137 V HN 0.682 nan 8.190 nan 0.000 0.433 138 Y N 1.226 121.490 120.300 -0.061 0.000 2.609 138 Y HA 0.754 5.314 4.550 0.017 0.000 0.336 138 Y C -0.585 175.338 175.900 0.037 0.000 1.129 138 Y CA -1.057 57.039 58.100 -0.006 0.000 1.040 138 Y CB 1.315 39.807 38.460 0.054 0.000 1.310 138 Y HN 0.430 nan 8.280 nan 0.000 0.460 139 T N 2.065 116.692 114.554 0.122 0.000 2.743 139 T HA 0.345 4.709 4.350 0.023 0.000 0.293 139 T C -0.205 174.636 174.700 0.236 0.000 0.945 139 T CA -0.677 61.460 62.100 0.062 0.000 1.030 139 T CB 0.336 69.239 68.868 0.058 0.000 0.912 139 T HN 0.697 nan 8.240 nan 0.000 0.483 140 R N 4.088 124.678 120.500 0.150 0.000 2.351 140 R HA 0.305 4.659 4.340 0.023 0.000 0.318 140 R C 0.627 177.012 176.300 0.142 0.000 1.055 140 R CA -0.451 55.786 56.100 0.229 0.000 0.968 140 R CB -1.163 29.213 30.300 0.127 0.000 0.974 140 R HN 0.663 nan 8.270 nan 0.000 0.439 148 L N 1.706 122.957 121.223 0.046 0.000 2.728 148 L HA 0.481 4.835 4.340 0.023 0.000 0.235 148 L C 0.988 177.858 176.870 -0.001 0.000 1.197 148 L CA 0.145 55.004 54.840 0.033 0.000 0.992 148 L CB -0.827 41.245 42.059 0.022 0.000 1.263 148 L HN 0.797 nan 8.230 nan 0.000 0.484 149 K N 0.037 120.412 120.400 -0.042 0.000 2.316 149 K HA 0.843 5.177 4.320 0.023 0.000 0.234 149 K C 0.133 176.598 176.600 -0.225 0.000 1.054 149 K CA -0.064 56.127 56.287 -0.159 0.000 0.879 149 K CB 0.776 33.117 32.500 -0.265 0.000 1.252 149 K HN 0.112 nan 8.250 nan 0.000 0.471 150 T N -2.311 112.027 114.554 -0.360 0.000 2.949 150 T HA 0.810 5.174 4.350 0.023 0.000 0.287 150 T C -0.604 173.742 174.700 -0.590 0.000 1.034 150 T CA -0.461 61.405 62.100 -0.391 0.000 1.018 150 T CB 0.632 69.215 68.868 -0.474 0.000 1.135 150 T HN 0.509 nan 8.240 nan 0.000 0.532 151 Y N 0.008 120.202 120.300 -0.177 0.000 2.705 151 Y HA 0.609 5.172 4.550 0.022 0.000 0.332 151 Y C 0.027 175.863 175.900 -0.107 0.000 1.157 151 Y CA -1.150 56.884 58.100 -0.110 0.000 1.091 151 Y CB 1.675 40.089 38.460 -0.076 0.000 1.301 151 Y HN 1.034 nan 8.280 nan 0.000 0.488 152 N N -1.303 117.468 118.700 0.118 0.000 2.469 152 N HA 0.379 5.133 4.740 0.023 0.000 0.286 152 N C -0.167 175.379 175.510 0.059 0.000 1.275 152 N CA -0.822 52.257 53.050 0.048 0.000 0.790 152 N CB 0.782 39.278 38.487 0.015 0.000 1.446 152 N HN 0.593 nan 8.380 nan 0.000 0.501 153 I N -1.049 119.543 120.570 0.036 0.000 2.623 153 I HA -0.302 3.881 4.170 0.023 0.000 0.261 153 I C 2.192 178.326 176.117 0.028 0.000 1.204 153 I CA 1.866 63.184 61.300 0.030 0.000 1.444 153 I CB -1.302 36.713 38.000 0.025 0.000 1.094 153 I HN 0.804 nan 8.210 nan 0.000 0.451 154 N N 0.827 119.546 118.700 0.033 0.000 2.424 154 N HA -0.069 4.685 4.740 0.023 0.000 0.178 154 N C 1.545 177.074 175.510 0.032 0.000 1.060 154 N CA 0.589 53.656 53.050 0.028 0.000 0.901 154 N CB -0.377 38.124 38.487 0.024 0.000 0.979 154 N HN 0.555 nan 8.380 nan 0.000 0.451 155 E N 0.298 120.531 120.200 0.056 0.000 2.444 155 E HA 0.276 4.639 4.350 0.023 0.000 0.191 155 E C 1.142 177.720 176.600 -0.038 0.000 1.041 155 E CA -0.377 56.060 56.400 0.063 0.000 0.883 155 E CB 0.101 29.928 29.700 0.212 0.000 1.024 155 E HN 0.481 nan 8.360 nan 0.000 0.470 156 L N 0.873 122.068 121.223 -0.047 0.000 2.054 156 L HA -0.323 4.031 4.340 0.023 0.000 0.220 156 L C 1.561 178.351 176.870 -0.134 0.000 1.081 156 L CA 1.733 56.516 54.840 -0.095 0.000 0.780 156 L CB -0.578 41.461 42.059 -0.034 0.000 0.893 156 L HN 0.251 nan 8.230 nan 0.000 0.438 157 N N -0.836 117.813 118.700 -0.085 0.000 2.571 157 N HA -0.105 4.649 4.740 0.023 0.000 0.189 157 N C 1.339 176.786 175.510 -0.105 0.000 1.154 157 N CA 0.353 53.353 53.050 -0.083 0.000 0.907 157 N CB 0.162 38.623 38.487 -0.044 0.000 0.977 157 N HN 0.421 nan 8.380 nan 0.000 0.449 158 E N 0.076 120.193 120.200 -0.139 0.000 2.340 158 E HA 0.101 4.465 4.350 0.023 0.000 0.194 158 E C -0.089 176.352 176.600 -0.266 0.000 0.996 158 E CA 0.017 56.345 56.400 -0.121 0.000 0.869 158 E CB 0.475 30.177 29.700 0.003 0.000 0.835 158 E HN 0.365 nan 8.360 nan 0.000 0.493 159 I N 4.949 125.208 120.570 -0.518 0.000 2.581 159 I HA 0.024 4.208 4.170 0.023 0.000 0.285 159 I C -1.897 174.050 176.117 -0.283 0.000 1.129 159 I CA -1.535 59.381 61.300 -0.641 0.000 1.397 159 I CB -0.212 37.366 38.000 -0.704 0.000 1.399 159 I HN -0.147 nan 8.210 nan 0.000 0.537 160 P HA 0.090 nan 4.420 nan 0.000 0.268 160 P C -1.001 176.207 177.300 -0.153 0.000 1.205 160 P CA -0.136 62.890 63.100 -0.124 0.000 0.771 160 P CB 0.620 32.288 31.700 -0.053 0.000 0.858 161 K N 4.062 124.327 120.400 -0.225 0.000 2.235 161 K HA 0.275 4.609 4.320 0.023 0.000 0.266 161 K C -1.611 174.807 176.600 -0.304 0.000 0.980 161 K CA -1.790 54.285 56.287 -0.354 0.000 0.849 161 K CB 1.484 33.556 32.500 -0.714 0.000 1.098 161 K HN 0.335 nan 8.250 nan 0.000 0.445 162 P HA -0.104 nan 4.420 nan 0.000 0.259 162 P C -1.270 176.103 177.300 0.121 0.000 1.307 162 P CA 0.607 63.716 63.100 0.014 0.000 0.768 162 P CB -0.274 31.464 31.700 0.064 0.000 1.199 163 Y N -1.634 118.676 120.300 0.017 0.000 2.689 163 Y HA 0.690 5.255 4.550 0.025 0.000 0.333 163 Y C -1.067 174.884 175.900 0.085 0.000 1.208 163 Y CA -1.732 56.431 58.100 0.106 0.000 1.055 163 Y CB 1.001 39.495 38.460 0.057 0.000 1.304 163 Y HN -0.218 nan 8.280 nan 0.000 0.455 164 K N -0.188 120.372 120.400 0.266 0.000 2.512 164 K HA 0.710 5.044 4.320 0.023 0.000 0.263 164 K C -0.118 176.643 176.600 0.268 0.000 0.966 164 K CA -1.089 55.290 56.287 0.154 0.000 0.851 164 K CB 2.076 34.602 32.500 0.043 0.000 1.395 164 K HN 1.638 nan 8.250 nan 0.000 0.440 165 G N 0.982 109.896 108.800 0.190 0.000 2.352 165 G HA2 -0.194 3.780 3.960 0.023 0.000 0.283 165 G HA3 -0.194 3.780 3.960 0.023 0.000 0.283 165 G C -0.037 174.922 174.900 0.098 0.000 0.946 165 G CA 0.044 45.215 45.100 0.117 0.000 1.317 165 G HN 0.376 nan 8.290 nan 0.000 0.478 166 V N 1.142 121.125 119.914 0.116 0.000 2.775 166 V HA 0.469 4.603 4.120 0.023 0.000 0.299 166 V C 0.763 176.821 176.094 -0.060 0.000 1.062 166 V CA 0.080 62.388 62.300 0.013 0.000 1.063 166 V CB 1.471 33.235 31.823 -0.098 0.000 0.994 166 V HN 0.545 nan 8.190 nan 0.000 0.483 167 K N 2.343 122.667 120.400 -0.127 0.000 2.443 167 K HA 0.698 5.032 4.320 0.023 0.000 0.252 167 K C -1.501 175.052 176.600 -0.080 0.000 0.933 167 K CA -0.642 55.539 56.287 -0.177 0.000 0.792 167 K CB 2.619 34.764 32.500 -0.592 0.000 1.185 167 K HN 0.457 nan 8.250 nan 0.000 0.425 168 V N 4.994 124.903 119.914 -0.008 0.000 2.555 168 V HA 0.723 4.857 4.120 0.023 0.000 0.302 168 V C -1.564 174.631 176.094 0.167 0.000 1.038 168 V CA -0.552 61.620 62.300 -0.212 0.000 0.887 168 V CB 0.945 32.535 31.823 -0.389 0.000 0.991 168 V HN 0.673 nan 8.190 nan 0.000 0.434 169 F N 4.859 124.784 119.950 -0.042 0.000 2.613 169 F HA 0.806 5.350 4.527 0.028 0.000 0.310 169 F C -1.511 174.172 175.800 -0.195 0.000 1.085 169 F CA -1.500 56.482 58.000 -0.030 0.000 0.945 169 F CB 1.727 40.671 39.000 -0.092 0.000 1.298 169 F HN 0.518 nan 8.300 nan 0.000 0.455 170 L N 2.858 124.160 121.223 0.131 0.000 2.356 170 L HA 0.766 5.120 4.340 0.023 0.000 0.277 170 L C -1.186 175.662 176.870 -0.037 0.000 0.996 170 L CA -0.289 54.516 54.840 -0.058 0.000 0.822 170 L CB 1.672 43.543 42.059 -0.314 0.000 1.256 170 L HN 0.913 nan 8.230 nan 0.000 0.413 171 Q N 2.489 122.277 119.800 -0.020 0.000 2.472 171 Q HA 0.331 4.685 4.340 0.023 0.000 0.281 171 Q C -1.829 174.117 176.000 -0.090 0.000 0.997 171 Q CA -0.571 55.155 55.803 -0.128 0.000 0.828 171 Q CB 2.051 30.713 28.738 -0.128 0.000 1.443 171 Q HN 0.627 nan 8.270 nan 0.000 0.390 172 D N 2.034 122.346 120.400 -0.146 0.000 2.424 172 D HA 0.006 4.660 4.640 0.023 0.000 0.244 172 D C 0.500 176.746 176.300 -0.090 0.000 1.134 172 D CA 0.179 54.180 54.000 0.001 0.000 0.881 172 D CB 1.232 41.967 40.800 -0.108 0.000 1.191 172 D HN 0.563 nan 8.370 nan 0.000 0.445 173 K N 4.028 124.473 120.400 0.076 0.000 2.074 173 K HA -0.168 4.165 4.320 0.023 0.000 0.209 173 K C 2.182 178.568 176.600 -0.356 0.000 1.048 173 K CA 1.390 57.658 56.287 -0.031 0.000 0.926 173 K CB -0.138 32.426 32.500 0.106 0.000 0.713 173 K HN 0.703 nan 8.250 nan 0.000 0.444 174 W N 0.364 121.365 121.300 -0.498 0.000 2.358 174 W HA -0.139 4.535 4.660 0.022 0.000 0.303 174 W C 1.325 177.644 176.519 -0.333 0.000 1.208 174 W CA 0.770 57.615 57.345 -0.833 0.000 1.274 174 W CB -0.941 28.215 29.460 -0.506 0.000 1.138 174 W HN -0.104 nan 8.180 nan 0.000 0.515 175 V N 3.343 122.576 119.914 -1.134 0.000 2.469 175 V HA -0.303 3.831 4.120 0.023 0.000 0.251 175 V C 2.350 178.197 176.094 -0.412 0.000 1.064 175 V CA 2.443 64.143 62.300 -1.000 0.000 1.066 175 V CB -0.878 30.362 31.823 -0.972 0.000 0.667 175 V HN 0.431 nan 8.190 nan 0.000 0.461 176 I N -1.892 118.500 120.570 -0.296 0.000 3.976 176 I HA 0.555 4.739 4.170 0.023 0.000 0.337 176 I C 0.927 177.045 176.117 0.002 0.000 1.359 176 I CA -0.270 60.918 61.300 -0.187 0.000 1.098 176 I CB -0.117 37.836 38.000 -0.077 0.000 1.027 176 I HN 0.057 nan 8.210 nan 0.000 0.394 177 A N 1.556 124.419 122.820 0.072 0.000 2.425 177 A HA 0.680 5.014 4.320 0.023 0.000 0.249 177 A C 0.603 178.463 177.584 0.460 0.000 1.084 177 A CA 0.344 52.567 52.037 0.311 0.000 0.781 177 A CB 0.131 19.342 19.000 0.351 0.000 1.019 177 A HN 0.498 nan 8.150 nan 0.000 0.490 178 G N -0.247 108.845 108.800 0.486 0.000 2.990 178 G HA2 0.504 4.478 3.960 0.023 0.000 0.208 178 G HA3 0.504 4.478 3.960 0.023 0.000 0.208 178 G C -0.128 175.034 174.900 0.436 0.000 1.334 178 G CA 0.356 45.642 45.100 0.310 0.000 1.024 178 G HN 0.680 nan 8.290 nan 0.000 0.574 179 D N -1.641 118.869 120.400 0.183 0.000 2.500 179 D HA 0.114 4.768 4.640 0.023 0.000 0.218 179 D C 0.533 176.975 176.300 0.236 0.000 1.140 179 D CA -0.050 53.944 54.000 -0.011 0.000 0.830 179 D CB 0.092 40.737 40.800 -0.259 0.000 1.055 179 D HN 0.222 nan 8.370 nan 0.000 0.512 180 L N 1.219 122.655 121.223 0.355 0.000 2.317 180 L HA 0.684 5.038 4.340 0.023 0.000 0.281 180 L C 0.526 177.691 176.870 0.491 0.000 1.024 180 L CA -1.493 53.575 54.840 0.379 0.000 0.810 180 L CB 1.696 43.904 42.059 0.249 0.000 1.240 180 L HN -0.089 nan 8.230 nan 0.000 0.427 181 A N 1.869 124.991 122.820 0.503 0.000 2.587 181 A HA 0.249 4.583 4.320 0.023 0.000 0.233 181 A C 1.204 178.956 177.584 0.280 0.000 1.049 181 A CA 0.594 52.895 52.037 0.440 0.000 0.754 181 A CB 0.128 19.445 19.000 0.529 0.000 0.977 181 A HN 1.007 nan 8.150 nan 0.000 0.509 182 G N 0.350 109.260 108.800 0.184 0.000 2.939 182 G HA2 0.380 4.354 3.960 0.023 0.000 0.210 182 G HA3 0.380 4.354 3.960 0.023 0.000 0.210 182 G C 0.455 175.431 174.900 0.126 0.000 1.160 182 G CA 0.914 46.102 45.100 0.148 0.000 0.770 182 G HN 1.657 nan 8.290 nan 0.000 0.543 183 S N -2.018 113.765 115.700 0.138 0.000 2.537 183 S HA 0.650 5.134 4.470 0.023 0.000 0.270 183 S C 0.593 175.271 174.600 0.129 0.000 1.142 183 S CA 0.156 58.417 58.200 0.102 0.000 0.870 183 S CB 1.505 64.736 63.200 0.051 0.000 1.112 183 S HN 0.260 nan 8.310 nan 0.000 0.466 184 G N 2.135 110.992 108.800 0.095 0.000 2.670 184 G HA2 0.036 4.010 3.960 0.023 0.000 0.219 184 G HA3 0.036 4.010 3.960 0.023 0.000 0.219 184 G C 1.055 175.983 174.900 0.047 0.000 1.342 184 G CA 0.563 45.720 45.100 0.095 0.000 0.902 184 G HN 0.849 nan 8.290 nan 0.000 0.553 185 N N 1.086 119.800 118.700 0.022 0.000 2.453 185 N HA -0.066 4.688 4.740 0.023 0.000 0.183 185 N C 1.457 176.943 175.510 -0.040 0.000 1.041 185 N CA 1.851 54.899 53.050 -0.004 0.000 0.900 185 N CB -0.781 37.705 38.487 -0.001 0.000 0.961 185 N HN 0.371 nan 8.380 nan 0.000 0.443 186 T N -3.768 110.759 114.554 -0.047 0.000 3.176 186 T HA 0.101 4.465 4.350 0.023 0.000 0.263 186 T C 0.176 174.764 174.700 -0.187 0.000 1.021 186 T CA -0.016 62.030 62.100 -0.090 0.000 0.905 186 T CB -1.279 67.559 68.868 -0.050 0.000 1.057 186 T HN 0.327 nan 8.240 nan 0.000 0.558 187 T N 1.014 115.432 114.554 -0.226 0.000 2.910 187 T HA -0.247 4.117 4.350 0.023 0.000 0.459 187 T C -0.230 174.099 174.700 -0.619 0.000 0.777 187 T CA 0.311 62.083 62.100 -0.547 0.000 2.387 187 T CB -2.230 66.057 68.868 -0.968 0.000 1.610 187 T HN 0.674 nan 8.240 nan 0.000 0.515 188 N N 1.071 119.670 118.700 -0.168 0.000 2.443 188 N HA 0.453 5.207 4.740 0.023 0.000 0.295 188 N C 0.624 176.123 175.510 -0.020 0.000 1.076 188 N CA -0.919 52.064 53.050 -0.111 0.000 0.919 188 N CB 1.083 39.545 38.487 -0.041 0.000 1.176 188 N HN 0.481 nan 8.380 nan 0.000 0.487 189 I N 0.985 121.393 120.570 -0.270 0.000 2.752 189 I HA 0.011 4.195 4.170 0.023 0.000 0.287 189 I C 1.266 177.192 176.117 -0.318 0.000 1.188 189 I CA 0.209 61.007 61.300 -0.836 0.000 1.427 189 I CB 0.443 37.917 38.000 -0.876 0.000 1.365 189 I HN 0.446 nan 8.210 nan 0.000 0.585 190 G N 4.018 112.705 108.800 -0.189 0.000 2.388 190 G HA2 0.502 4.476 3.960 0.023 0.000 0.330 190 G HA3 0.502 4.476 3.960 0.023 0.000 0.330 190 G C -0.228 174.808 174.900 0.227 0.000 1.142 190 G CA -0.470 44.703 45.100 0.121 0.000 0.908 190 G HN 0.699 nan 8.290 nan 0.000 0.473 191 S N 1.494 117.374 115.700 0.299 0.000 2.661 191 S HA 0.557 5.041 4.470 0.023 0.000 0.265 191 S C 0.918 175.700 174.600 0.304 0.000 1.225 191 S CA -0.695 57.721 58.200 0.360 0.000 0.986 191 S CB 0.546 64.119 63.200 0.622 0.000 1.008 191 S HN 0.956 nan 8.310 nan 0.000 0.565 192 I N -1.059 119.619 120.570 0.181 0.000 3.060 192 I HA 0.221 4.405 4.170 0.023 0.000 0.285 192 I C 0.470 176.698 176.117 0.184 0.000 1.190 192 I CA -0.383 60.955 61.300 0.063 0.000 1.363 192 I CB 0.227 38.111 38.000 -0.194 0.000 1.396 192 I HN 0.767 nan 8.210 nan 0.000 0.607 193 H N 4.158 123.256 119.070 0.048 0.000 2.700 193 H HA 0.703 5.272 4.556 0.021 0.000 0.269 193 H C -0.943 174.381 175.328 -0.006 0.000 1.222 193 H CA -0.202 55.892 56.048 0.077 0.000 1.254 193 H CB 0.655 30.441 29.762 0.040 0.000 1.413 193 H HN 0.888 nan 8.280 nan 0.000 0.507 194 A N 4.532 127.266 122.820 -0.144 0.000 2.583 194 A HA 0.387 4.721 4.320 0.023 0.000 0.299 194 A C -1.112 176.418 177.584 -0.091 0.000 1.258 194 A CA -0.765 51.137 52.037 -0.226 0.000 0.682 194 A CB 1.200 20.038 19.000 -0.269 0.000 1.332 194 A HN 0.711 nan 8.150 nan 0.000 0.485 195 H N -0.164 118.951 119.070 0.076 0.000 2.511 195 H HA 0.221 4.791 4.556 0.023 0.000 0.346 195 H C 0.666 176.173 175.328 0.297 0.000 1.128 195 H CA 0.492 56.629 56.048 0.147 0.000 1.342 195 H CB 0.851 30.656 29.762 0.072 0.000 1.470 195 H HN 0.759 nan 8.280 nan 0.000 0.546 196 Y N 3.694 124.185 120.300 0.319 0.000 2.139 196 Y HA -0.386 4.177 4.550 0.021 0.000 0.282 196 Y C 2.372 178.404 175.900 0.220 0.000 1.179 196 Y CA 3.207 61.477 58.100 0.283 0.000 1.161 196 Y CB -0.266 38.286 38.460 0.154 0.000 0.970 196 Y HN 0.731 nan 8.280 nan 0.000 0.511 197 K N 0.315 120.763 120.400 0.080 0.000 2.089 197 K HA -0.253 4.081 4.320 0.023 0.000 0.210 197 K C 1.699 178.211 176.600 -0.148 0.000 1.048 197 K CA 2.148 58.394 56.287 -0.068 0.000 0.926 197 K CB -1.382 31.131 32.500 0.022 0.000 0.714 197 K HN 0.620 nan 8.250 nan 0.000 0.448 198 D N -0.540 119.808 120.400 -0.086 0.000 2.123 198 D HA -0.088 4.566 4.640 0.023 0.000 0.196 198 D C 1.762 177.823 176.300 -0.399 0.000 0.992 198 D CA 1.297 55.166 54.000 -0.218 0.000 0.833 198 D CB -0.321 40.347 40.800 -0.220 0.000 0.954 198 D HN 0.541 nan 8.370 nan 0.000 0.455 199 F N 0.449 120.124 119.950 -0.459 0.000 2.206 199 F HA -0.087 4.456 4.527 0.027 0.000 0.298 199 F C 2.523 177.842 175.800 -0.801 0.000 1.090 199 F CA 0.357 57.915 58.000 -0.736 0.000 1.323 199 F CB -0.696 37.559 39.000 -1.241 0.000 1.028 199 F HN -0.172 nan 8.300 nan 0.000 0.492 200 V N -0.107 119.481 119.914 -0.543 0.000 2.358 200 V HA -0.225 3.909 4.120 0.023 0.000 0.246 200 V C 1.881 177.818 176.094 -0.262 0.000 1.047 200 V CA 1.849 63.913 62.300 -0.394 0.000 1.035 200 V CB -0.540 31.083 31.823 -0.333 0.000 0.658 200 V HN 0.337 nan 8.190 nan 0.000 0.452 201 E N -0.016 120.037 120.200 -0.244 0.000 2.478 201 E HA 0.177 4.541 4.350 0.023 0.000 0.194 201 E C 1.437 177.909 176.600 -0.215 0.000 1.045 201 E CA 0.528 56.818 56.400 -0.185 0.000 0.868 201 E CB 0.138 29.754 29.700 -0.141 0.000 0.885 201 E HN 0.637 nan 8.360 nan 0.000 0.505 202 G N 2.311 110.937 108.800 -0.291 0.000 2.333 202 G HA2 -0.280 3.694 3.960 0.023 0.000 0.296 202 G HA3 -0.280 3.694 3.960 0.023 0.000 0.296 202 G C -0.060 174.672 174.900 -0.281 0.000 1.059 202 G CA 0.353 45.259 45.100 -0.322 0.000 1.050 202 G HN 0.024 nan 8.290 nan 0.000 0.508 203 K N 0.227 120.460 120.400 -0.279 0.000 2.403 203 K HA 0.579 4.913 4.320 0.023 0.000 0.235 203 K C 1.237 177.693 176.600 -0.239 0.000 1.142 203 K CA 0.076 56.236 56.287 -0.212 0.000 1.114 203 K CB 0.821 33.219 32.500 -0.171 0.000 1.777 203 K HN 1.025 nan 8.250 nan 0.000 0.424 204 G N 0.245 108.911 108.800 -0.223 0.000 2.510 204 G HA2 0.426 4.400 3.960 0.023 0.000 0.280 204 G HA3 0.426 4.400 3.960 0.023 0.000 0.280 204 G C 0.930 175.753 174.900 -0.128 0.000 1.386 204 G CA -0.462 44.523 45.100 -0.191 0.000 1.047 204 G HN 0.583 nan 8.290 nan 0.000 0.527 205 I N -3.927 116.560 120.570 -0.137 0.000 4.312 205 I HA 0.448 4.632 4.170 0.023 0.000 0.324 205 I C -0.129 175.841 176.117 -0.245 0.000 1.298 205 I CA -0.351 60.816 61.300 -0.221 0.000 1.231 205 I CB 0.193 37.972 38.000 -0.367 0.000 1.152 205 I HN 0.034 nan 8.210 nan 0.000 0.421 206 F N 3.406 123.417 119.950 0.102 0.000 2.459 206 F HA 0.168 4.708 4.527 0.022 0.000 0.346 206 F C 1.414 177.361 175.800 0.245 0.000 1.128 206 F CA 0.144 58.250 58.000 0.176 0.000 1.268 206 F CB 0.361 39.548 39.000 0.311 0.000 1.161 206 F HN -0.019 nan 8.300 nan 0.000 0.583 207 D N 0.056 120.679 120.400 0.371 0.000 2.323 207 D HA 0.006 4.660 4.640 0.023 0.000 0.209 207 D C 0.423 176.860 176.300 0.229 0.000 0.973 207 D CA 0.795 54.952 54.000 0.263 0.000 0.874 207 D CB 0.240 41.141 40.800 0.169 0.000 0.930 207 D HN 0.436 nan 8.370 nan 0.000 0.521 208 S N -1.550 114.232 115.700 0.137 0.000 2.636 208 S HA 0.175 4.659 4.470 0.023 0.000 0.268 208 S C 0.471 174.639 174.600 -0.721 0.000 1.159 208 S CA -0.852 57.111 58.200 -0.395 0.000 0.815 208 S CB 2.239 65.314 63.200 -0.208 0.000 1.130 208 S HN -0.087 nan 8.310 nan 0.000 0.471 209 E N 0.482 119.845 120.200 -1.395 0.000 2.152 209 E HA -0.138 4.226 4.350 0.023 0.000 0.192 209 E C 1.241 177.716 176.600 -0.209 0.000 0.983 209 E CA 1.423 57.292 56.400 -0.885 0.000 0.818 209 E CB -0.312 28.649 29.700 -1.232 0.000 0.758 209 E HN 0.737 nan 8.360 nan 0.000 0.467 210 D N 0.507 120.782 120.400 -0.207 0.000 2.116 210 D HA -0.236 4.417 4.640 0.023 0.000 0.193 210 D C 1.946 178.243 176.300 -0.005 0.000 0.998 210 D CA 1.570 55.544 54.000 -0.043 0.000 0.836 210 D CB 0.031 40.820 40.800 -0.019 0.000 0.951 210 D HN 0.245 nan 8.370 nan 0.000 0.449 211 E N -1.126 119.079 120.200 0.008 0.000 2.031 211 E HA -0.193 4.171 4.350 0.023 0.000 0.193 211 E C 1.994 178.468 176.600 -0.211 0.000 0.994 211 E CA 0.911 57.357 56.400 0.078 0.000 0.800 211 E CB -0.293 29.569 29.700 0.270 0.000 0.752 211 E HN 0.448 nan 8.360 nan 0.000 0.447 212 F N 1.367 120.925 119.950 -0.653 0.000 2.095 212 F HA -0.211 4.328 4.527 0.020 0.000 0.298 212 F C 1.898 177.464 175.800 -0.390 0.000 1.104 212 F CA 1.459 58.711 58.000 -1.246 0.000 1.232 212 F CB -0.364 38.230 39.000 -0.677 0.000 0.987 212 F HN -0.016 nan 8.300 nan 0.000 0.475 213 L N 0.169 121.147 121.223 -0.407 0.000 2.141 213 L HA -0.178 4.176 4.340 0.023 0.000 0.209 213 L C 2.080 178.806 176.870 -0.240 0.000 1.094 213 L CA 1.735 56.322 54.840 -0.422 0.000 0.763 213 L CB -0.793 41.222 42.059 -0.073 0.000 0.908 213 L HN 0.258 nan 8.230 nan 0.000 0.437 214 D N -0.871 119.455 120.400 -0.124 0.000 2.194 214 D HA -0.248 4.406 4.640 0.023 0.000 0.204 214 D C 2.067 178.323 176.300 -0.073 0.000 0.964 214 D CA 0.766 54.775 54.000 0.014 0.000 0.846 214 D CB -0.000 40.912 40.800 0.188 0.000 0.962 214 D HN 0.290 nan 8.370 nan 0.000 0.490 215 Y N -0.955 119.037 120.300 -0.513 0.000 2.293 215 Y HA -0.075 4.487 4.550 0.021 0.000 0.291 215 Y C 1.220 176.770 175.900 -0.583 0.000 1.137 215 Y CA 1.471 59.095 58.100 -0.792 0.000 1.202 215 Y CB -0.231 37.599 38.460 -1.051 0.000 0.990 215 Y HN 0.067 nan 8.280 nan 0.000 0.537 216 W N -0.382 120.736 121.300 -0.303 0.000 2.996 216 W HA 0.189 4.868 4.660 0.032 0.000 0.270 216 W C 2.197 178.539 176.519 -0.294 0.000 1.280 216 W CA -0.019 57.100 57.345 -0.377 0.000 1.549 216 W CB 0.088 29.257 29.460 -0.486 0.000 1.079 216 W HN -0.248 nan 8.180 nan 0.000 0.629 217 R N 0.279 120.731 120.500 -0.080 0.000 2.189 217 R HA -0.004 4.350 4.340 0.023 0.000 0.218 217 R C 0.899 177.184 176.300 -0.024 0.000 1.074 217 R CA 0.872 56.942 56.100 -0.050 0.000 0.991 217 R CB -0.155 30.119 30.300 -0.043 0.000 0.883 217 R HN 0.139 nan 8.270 nan 0.000 0.457 218 N N -0.734 117.924 118.700 -0.070 0.000 2.238 218 N HA -0.024 4.730 4.740 0.023 0.000 0.235 218 N C -1.061 174.274 175.510 -0.291 0.000 1.209 218 N CA -0.108 52.884 53.050 -0.096 0.000 0.879 218 N CB 0.750 39.218 38.487 -0.031 0.000 1.136 218 N HN 0.084 nan 8.380 nan 0.000 0.517 219 Y N 2.500 122.483 120.300 -0.528 0.000 2.359 219 Y HA 0.055 4.619 4.550 0.023 0.000 0.330 219 Y C 0.526 176.126 175.900 -0.500 0.000 1.143 219 Y CA 0.067 57.692 58.100 -0.792 0.000 1.318 219 Y CB 0.577 38.495 38.460 -0.905 0.000 1.234 219 Y HN -0.073 nan 8.280 nan 0.000 0.522 220 E N 5.157 124.947 120.200 -0.682 0.000 2.313 220 E HA 0.152 4.516 4.350 0.023 0.000 0.272 220 E C 0.744 177.179 176.600 -0.275 0.000 1.038 220 E CA -0.287 55.870 56.400 -0.404 0.000 0.863 220 E CB 1.102 30.532 29.700 -0.450 0.000 1.060 220 E HN 0.800 nan 8.360 nan 0.000 0.402 221 R N 0.329 120.808 120.500 -0.035 0.000 2.120 221 R HA -0.016 4.338 4.340 0.023 0.000 0.234 221 R C 0.652 176.971 176.300 0.032 0.000 1.123 221 R CA 1.090 57.253 56.100 0.105 0.000 0.975 221 R CB 0.080 30.432 30.300 0.087 0.000 0.866 221 R HN 0.359 nan 8.270 nan 0.000 0.446 222 T N -1.342 113.169 114.554 -0.072 0.000 2.932 222 T HA 0.188 4.552 4.350 0.023 0.000 0.289 222 T C 0.837 175.454 174.700 -0.137 0.000 1.039 222 T CA -0.740 61.318 62.100 -0.070 0.000 1.024 222 T CB 2.070 70.907 68.868 -0.051 0.000 1.090 222 T HN -0.074 nan 8.240 nan 0.000 0.496 223 S N 1.234 116.877 115.700 -0.094 0.000 2.368 223 S HA -0.161 4.323 4.470 0.023 0.000 0.225 223 S C 2.815 177.345 174.600 -0.117 0.000 1.030 223 S CA 1.784 59.919 58.200 -0.109 0.000 0.999 223 S CB -0.704 62.463 63.200 -0.056 0.000 0.844 223 S HN 0.803 nan 8.310 nan 0.000 0.459 224 Q N 1.151 120.899 119.800 -0.087 0.000 1.967 224 Q HA -0.145 4.209 4.340 0.023 0.000 0.210 224 Q C 2.675 178.610 176.000 -0.109 0.000 1.005 224 Q CA 2.480 58.236 55.803 -0.079 0.000 0.862 224 Q CB -1.894 26.809 28.738 -0.059 0.000 0.939 224 Q HN 0.695 nan 8.270 nan 0.000 0.417 225 L N 0.558 121.703 121.223 -0.130 0.000 2.046 225 L HA -0.086 4.268 4.340 0.023 0.000 0.208 225 L C 2.706 179.432 176.870 -0.240 0.000 1.077 225 L CA 2.560 57.305 54.840 -0.159 0.000 0.747 225 L CB -1.547 40.420 42.059 -0.154 0.000 0.896 225 L HN 0.665 nan 8.230 nan 0.000 0.432 226 R N -0.420 119.888 120.500 -0.320 0.000 2.139 226 R HA -0.240 4.114 4.340 0.023 0.000 0.243 226 R C 2.195 178.311 176.300 -0.307 0.000 1.145 226 R CA 1.763 57.590 56.100 -0.455 0.000 0.976 226 R CB -0.570 29.408 30.300 -0.535 0.000 0.866 226 R HN 0.789 nan 8.270 nan 0.000 0.449 227 N N 0.274 118.861 118.700 -0.188 0.000 2.381 227 N HA -0.114 4.640 4.740 0.023 0.000 0.182 227 N C 0.462 175.928 175.510 -0.074 0.000 1.025 227 N CA 0.969 53.952 53.050 -0.111 0.000 0.888 227 N CB 0.128 38.571 38.487 -0.074 0.000 0.965 227 N HN 0.113 nan 8.380 nan 0.000 0.438 228 D N -1.088 119.260 120.400 -0.087 0.000 2.339 228 D HA 0.071 4.725 4.640 0.023 0.000 0.217 228 D C 1.142 177.428 176.300 -0.024 0.000 1.050 228 D CA 0.519 54.495 54.000 -0.040 0.000 0.856 228 D CB 0.485 41.260 40.800 -0.041 0.000 0.922 228 D HN 0.229 nan 8.370 nan 0.000 0.518 229 K N -1.120 119.211 120.400 -0.115 0.000 2.678 229 K HA 0.187 4.521 4.320 0.023 0.000 0.240 229 K C -0.980 175.556 176.600 -0.107 0.000 1.508 229 K CA -0.162 56.028 56.287 -0.162 0.000 0.824 229 K CB 0.863 33.092 32.500 -0.453 0.000 1.893 229 K HN 0.037 nan 8.250 nan 0.000 0.366 230 Y N -1.997 118.119 120.300 -0.308 0.000 2.641 230 Y HA 0.478 5.042 4.550 0.023 0.000 0.333 230 Y C -0.587 175.171 175.900 -0.238 0.000 1.174 230 Y CA -1.123 56.856 58.100 -0.200 0.000 1.057 230 Y CB 0.834 39.212 38.460 -0.136 0.000 1.322 230 Y HN 0.051 nan 8.280 nan 0.000 0.457 231 N N 0.659 119.390 118.700 0.051 0.000 2.159 231 N HA 0.097 4.851 4.740 0.023 0.000 0.217 231 N C -1.197 174.449 175.510 0.226 0.000 1.223 231 N CA 0.240 53.299 53.050 0.016 0.000 0.896 231 N CB 0.563 39.047 38.487 -0.004 0.000 1.064 231 N HN 0.883 nan 8.380 nan 0.000 0.518 232 N N -1.141 117.766 118.700 0.346 0.000 3.227 232 N HA 0.077 4.831 4.740 0.023 0.000 0.241 232 N C 0.221 175.921 175.510 0.316 0.000 1.480 232 N CA -0.679 52.546 53.050 0.292 0.000 0.886 232 N CB 0.474 39.041 38.487 0.134 0.000 1.406 232 N HN -0.252 nan 8.380 nan 0.000 0.514 233 I N 0.299 120.909 120.570 0.067 0.000 2.286 233 I HA -0.120 4.064 4.170 0.023 0.000 0.248 233 I C 1.625 177.828 176.117 0.144 0.000 1.115 233 I CA 1.660 62.948 61.300 -0.019 0.000 1.392 233 I CB -0.555 37.220 38.000 -0.375 0.000 1.065 233 I HN 0.634 nan 8.210 nan 0.000 0.418 234 S N 0.272 116.027 115.700 0.092 0.000 2.353 234 S HA -0.229 4.255 4.470 0.023 0.000 0.222 234 S C 1.866 176.540 174.600 0.123 0.000 1.035 234 S CA 1.785 60.038 58.200 0.088 0.000 1.025 234 S CB -0.373 62.860 63.200 0.055 0.000 0.902 234 S HN 0.572 nan 8.310 nan 0.000 0.440 235 E N -0.514 119.783 120.200 0.163 0.000 2.204 235 E HA -0.151 4.213 4.350 0.023 0.000 0.194 235 E C 1.777 178.491 176.600 0.191 0.000 0.989 235 E CA 0.947 57.459 56.400 0.187 0.000 0.824 235 E CB -0.168 29.661 29.700 0.215 0.000 0.756 235 E HN 0.722 nan 8.360 nan 0.000 0.477 236 Y N 1.429 121.717 120.300 -0.019 0.000 2.220 236 Y HA -0.088 4.477 4.550 0.025 0.000 0.291 236 Y C 1.968 177.857 175.900 -0.019 0.000 1.129 236 Y CA 1.315 59.148 58.100 -0.445 0.000 1.161 236 Y CB 0.066 38.186 38.460 -0.566 0.000 0.997 236 Y HN -0.218 nan 8.280 nan 0.000 0.522 237 R N 0.441 120.933 120.500 -0.015 0.000 2.148 237 R HA -0.148 4.205 4.340 0.023 0.000 0.227 237 R C 2.252 178.545 176.300 -0.011 0.000 1.103 237 R CA 1.155 57.214 56.100 -0.068 0.000 0.983 237 R CB -0.422 29.924 30.300 0.077 0.000 0.874 237 R HN 0.477 nan 8.270 nan 0.000 0.451 238 N N 0.037 118.777 118.700 0.067 0.000 2.106 238 N HA -0.206 4.548 4.740 0.023 0.000 0.188 238 N C 1.576 177.202 175.510 0.194 0.000 1.029 238 N CA 1.226 54.364 53.050 0.147 0.000 0.848 238 N CB -0.112 38.463 38.487 0.147 0.000 1.007 238 N HN 0.254 nan 8.380 nan 0.000 0.423 239 W N 2.252 123.507 121.300 -0.075 0.000 2.321 239 W HA -0.137 4.538 4.660 0.025 0.000 0.306 239 W C 2.043 178.456 176.519 -0.176 0.000 1.217 239 W CA 1.067 58.352 57.345 -0.100 0.000 1.257 239 W CB -0.309 29.088 29.460 -0.104 0.000 1.145 239 W HN 0.034 nan 8.180 nan 0.000 0.509 240 I N -0.138 120.332 120.570 -0.167 0.000 2.179 240 I HA -0.316 3.868 4.170 0.023 0.000 0.242 240 I C 2.333 178.317 176.117 -0.222 0.000 1.088 240 I CA 1.928 63.041 61.300 -0.312 0.000 1.357 240 I CB -1.881 35.947 38.000 -0.287 0.000 1.051 240 I HN 0.141 nan 8.210 nan 0.000 0.409 241 Y N 2.670 122.869 120.300 -0.169 0.000 2.207 241 Y HA -0.194 4.370 4.550 0.023 0.000 0.287 241 Y C 2.492 178.311 175.900 -0.135 0.000 1.156 241 Y CA 1.600 59.628 58.100 -0.120 0.000 1.182 241 Y CB -0.373 38.045 38.460 -0.071 0.000 0.979 241 Y HN 0.060 nan 8.280 nan 0.000 0.521 242 R N 0.083 120.330 120.500 -0.422 0.000 2.323 242 R HA 0.154 4.508 4.340 0.023 0.000 0.198 242 R C 1.148 177.177 176.300 -0.452 0.000 0.988 242 R CA 0.678 56.488 56.100 -0.484 0.000 1.041 242 R CB -0.264 29.915 30.300 -0.203 0.000 0.926 242 R HN 0.568 nan 8.270 nan 0.000 0.476 243 G N 1.872 110.387 108.800 -0.476 0.000 2.140 243 G HA2 -0.305 3.669 3.960 0.023 0.000 0.211 243 G HA3 -0.305 3.669 3.960 0.023 0.000 0.211 243 G C -0.180 174.387 174.900 -0.556 0.000 1.013 243 G CA -0.183 44.663 45.100 -0.424 0.000 0.705 243 G HN 0.368 nan 8.290 nan 0.000 0.508 244 R N -1.249 118.694 120.500 -0.929 0.000 3.201 244 R HA -0.180 4.174 4.340 0.023 0.000 0.254 244 R C 0.525 176.256 176.300 -0.948 0.000 0.978 244 R CA 1.802 56.917 56.100 -1.640 0.000 0.661 244 R CB -1.692 27.958 30.300 -1.083 0.000 1.170 244 R HN 1.253 nan 8.270 nan 0.000 0.430 245 K N 0.000 119.982 120.400 -0.697 0.000 2.780 245 K HA 0.000 4.334 4.320 0.023 0.000 0.191 245 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 245 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543