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 1hf0_1_B DATA FIRST_RESID 6 DATA SEQUENCE LEELEQFAKT FKQRRIKLGF TQGDVGLAMG KLYGNDFSQT TISRFEALNL DATA SEQUENCE SFKNMSKLKP LLEKWLNDAE XXXXXXXXXX XXXXXXXXXX XXXXXXRKKR DATA SEQUENCE TSIETNIRVA LEKSFLENQK PTSEEITMIA DQLNMEKEVI RVWFSNRRQK DATA SEQUENCE EKRI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.866 176.870 -0.007 0.000 1.165 6 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 6 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 7 E N 0.012 120.211 120.200 -0.002 0.000 2.112 7 E HA 0.074 4.425 4.350 0.002 0.000 0.190 7 E C 1.880 178.501 176.600 0.034 0.000 0.979 7 E CA 2.022 58.429 56.400 0.013 0.000 0.814 7 E CB -1.017 28.688 29.700 0.009 0.000 0.762 7 E HN 0.883 nan 8.360 nan 0.000 0.460 8 E N 0.076 120.298 120.200 0.036 0.000 2.187 8 E HA -0.094 4.257 4.350 0.002 0.000 0.199 8 E C 2.082 178.726 176.600 0.073 0.000 1.004 8 E CA 1.616 58.047 56.400 0.051 0.000 0.813 8 E CB -0.604 29.123 29.700 0.046 0.000 0.736 8 E HN 0.397 nan 8.360 nan 0.000 0.468 9 L N 0.631 121.895 121.223 0.069 0.000 2.116 9 L HA 0.079 4.421 4.340 0.002 0.000 0.200 9 L C 2.440 179.365 176.870 0.092 0.000 1.084 9 L CA 2.151 57.038 54.840 0.079 0.000 0.766 9 L CB -0.515 41.580 42.059 0.060 0.000 0.930 9 L HN 0.468 nan 8.230 nan 0.000 0.453 10 E N -0.718 119.508 120.200 0.043 0.000 2.169 10 E HA -0.308 4.043 4.350 0.002 0.000 0.202 10 E C 1.767 178.415 176.600 0.080 0.000 1.016 10 E CA 1.214 57.632 56.400 0.029 0.000 0.817 10 E CB -0.294 29.413 29.700 0.011 0.000 0.736 10 E HN 0.467 nan 8.360 nan 0.000 0.462 11 Q N -0.655 119.206 119.800 0.101 0.000 2.561 11 Q HA -0.104 4.237 4.340 0.002 0.000 0.217 11 Q C 1.310 177.421 176.000 0.185 0.000 0.980 11 Q CA 0.856 56.728 55.803 0.115 0.000 0.927 11 Q CB -0.118 28.681 28.738 0.102 0.000 0.980 11 Q HN 0.375 nan 8.270 nan 0.000 0.525 12 F N -0.515 119.493 119.950 0.096 0.000 2.653 12 F HA 0.297 4.824 4.527 0.002 0.000 0.288 12 F C 1.782 177.738 175.800 0.259 0.000 1.121 12 F CA 0.370 58.472 58.000 0.169 0.000 1.384 12 F CB 0.069 39.175 39.000 0.177 0.000 1.115 12 F HN -0.025 nan 8.300 nan 0.000 0.599 13 A N 0.847 123.803 122.820 0.227 0.000 1.824 13 A HA -0.205 4.116 4.320 0.002 0.000 0.215 13 A C 2.208 179.878 177.584 0.145 0.000 1.209 13 A CA 1.873 54.010 52.037 0.167 0.000 0.614 13 A CB -1.003 17.982 19.000 -0.026 0.000 0.852 13 A HN 0.311 nan 8.150 nan 0.000 0.447 14 K N -1.012 119.436 120.400 0.080 0.000 2.281 14 K HA -0.124 4.197 4.320 0.002 0.000 0.203 14 K C 1.865 178.485 176.600 0.034 0.000 1.046 14 K CA 1.649 57.972 56.287 0.060 0.000 0.938 14 K CB -0.204 32.319 32.500 0.038 0.000 0.737 14 K HN 0.575 nan 8.250 nan 0.000 0.458 15 T N 0.269 114.824 114.554 0.001 0.000 2.735 15 T HA -0.103 4.248 4.350 0.002 0.000 0.256 15 T C 1.283 175.917 174.700 -0.109 0.000 1.042 15 T CA 1.083 63.144 62.100 -0.066 0.000 1.147 15 T CB -0.441 68.358 68.868 -0.115 0.000 0.865 15 T HN 0.292 nan 8.240 nan 0.000 0.421 16 F N 2.453 122.193 119.950 -0.350 0.000 2.111 16 F HA -0.233 4.295 4.527 0.002 0.000 0.300 16 F C 2.307 178.054 175.800 -0.088 0.000 1.088 16 F CA 1.830 59.640 58.000 -0.316 0.000 1.243 16 F CB -0.187 38.599 39.000 -0.357 0.000 0.996 16 F HN 0.002 nan 8.300 nan 0.000 0.483 17 K N 0.009 120.479 120.400 0.117 0.000 2.001 17 K HA -0.276 4.045 4.320 0.002 0.000 0.214 17 K C 2.135 178.687 176.600 -0.080 0.000 1.050 17 K CA 2.179 58.505 56.287 0.066 0.000 0.934 17 K CB -0.349 32.225 32.500 0.124 0.000 0.718 17 K HN 0.466 nan 8.250 nan 0.000 0.443 18 Q N 0.169 119.930 119.800 -0.064 0.000 1.935 18 Q HA -0.245 4.096 4.340 0.002 0.000 0.212 18 Q C 2.221 178.144 176.000 -0.128 0.000 1.008 18 Q CA 2.152 57.911 55.803 -0.073 0.000 0.868 18 Q CB -0.360 28.342 28.738 -0.059 0.000 0.946 18 Q HN 0.306 nan 8.270 nan 0.000 0.418 19 R N 0.325 120.713 120.500 -0.187 0.000 2.165 19 R HA -0.247 4.095 4.340 0.002 0.000 0.254 19 R C 2.428 178.574 176.300 -0.256 0.000 1.153 19 R CA 1.848 57.809 56.100 -0.231 0.000 0.971 19 R CB -0.482 29.638 30.300 -0.300 0.000 0.878 19 R HN 0.271 nan 8.270 nan 0.000 0.449 20 R N 1.113 121.391 120.500 -0.369 0.000 2.082 20 R HA -0.143 4.198 4.340 0.002 0.000 0.228 20 R C 2.324 178.610 176.300 -0.022 0.000 1.140 20 R CA 1.882 57.836 56.100 -0.243 0.000 0.920 20 R CB -0.363 29.740 30.300 -0.329 0.000 0.828 20 R HN 0.174 nan 8.270 nan 0.000 0.430 21 I N 1.148 121.702 120.570 -0.027 0.000 2.185 21 I HA -0.352 3.819 4.170 0.002 0.000 0.246 21 I C 2.425 178.553 176.117 0.019 0.000 1.088 21 I CA 1.739 63.050 61.300 0.017 0.000 1.347 21 I CB -0.417 37.586 38.000 0.004 0.000 1.041 21 I HN 0.302 nan 8.210 nan 0.000 0.415 22 K N 0.857 121.249 120.400 -0.013 0.000 1.985 22 K HA -0.175 4.146 4.320 0.002 0.000 0.210 22 K C 2.137 178.750 176.600 0.022 0.000 1.047 22 K CA 1.323 57.605 56.287 -0.009 0.000 0.932 22 K CB -0.435 32.043 32.500 -0.037 0.000 0.716 22 K HN 0.246 nan 8.250 nan 0.000 0.439 23 L N 0.515 121.753 121.223 0.025 0.000 2.450 23 L HA -0.163 4.178 4.340 0.002 0.000 0.225 23 L C 0.555 177.575 176.870 0.250 0.000 1.145 23 L CA 1.028 55.927 54.840 0.098 0.000 0.801 23 L CB -0.451 41.628 42.059 0.034 0.000 0.924 23 L HN 0.644 nan 8.230 nan 0.000 0.447 24 G N -1.301 107.609 108.800 0.183 0.000 2.204 24 G HA2 -0.293 3.668 3.960 0.002 0.000 0.244 24 G HA3 -0.293 3.668 3.960 0.002 0.000 0.244 24 G C -0.224 174.697 174.900 0.035 0.000 1.062 24 G CA -0.124 45.036 45.100 0.099 0.000 0.798 24 G HN 0.205 nan 8.290 nan 0.000 0.496 25 F N 0.623 120.598 119.950 0.042 0.000 2.532 25 F HA 0.718 5.246 4.527 0.001 0.000 0.321 25 F C 0.875 176.697 175.800 0.036 0.000 1.089 25 F CA -0.043 57.995 58.000 0.063 0.000 0.926 25 F CB 2.153 41.243 39.000 0.149 0.000 1.168 25 F HN 0.248 nan 8.300 nan 0.000 0.459 26 T N -0.727 113.905 114.554 0.129 0.000 2.934 26 T HA 0.258 4.609 4.350 0.002 0.000 0.283 26 T C 0.747 175.522 174.700 0.125 0.000 1.005 26 T CA -0.626 61.528 62.100 0.091 0.000 1.041 26 T CB 1.403 70.287 68.868 0.026 0.000 1.042 26 T HN 0.697 nan 8.240 nan 0.000 0.505 27 Q N 1.509 121.370 119.800 0.103 0.000 2.112 27 Q HA -0.099 4.242 4.340 0.002 0.000 0.206 27 Q C 2.407 178.441 176.000 0.058 0.000 0.987 27 Q CA 1.869 57.731 55.803 0.099 0.000 0.858 27 Q CB -0.812 27.981 28.738 0.092 0.000 0.905 27 Q HN 0.978 nan 8.270 nan 0.000 0.420 28 G N 1.219 110.048 108.800 0.050 0.000 2.408 28 G HA2 -0.246 3.715 3.960 0.002 0.000 0.217 28 G HA3 -0.246 3.715 3.960 0.002 0.000 0.217 28 G C 0.974 175.897 174.900 0.038 0.000 1.150 28 G CA 0.883 46.002 45.100 0.033 0.000 0.776 28 G HN 0.218 nan 8.290 nan 0.000 0.542 29 D N 0.265 120.709 120.400 0.074 0.000 2.117 29 D HA -0.091 4.551 4.640 0.002 0.000 0.197 29 D C 2.729 179.126 176.300 0.161 0.000 0.987 29 D CA 0.642 54.735 54.000 0.154 0.000 0.829 29 D CB -0.276 40.633 40.800 0.183 0.000 0.961 29 D HN 0.186 nan 8.370 nan 0.000 0.460 30 V N 0.874 120.801 119.914 0.022 0.000 2.427 30 V HA -0.141 3.980 4.120 0.002 0.000 0.248 30 V C 2.474 178.381 176.094 -0.312 0.000 1.051 30 V CA 1.889 63.943 62.300 -0.409 0.000 1.048 30 V CB -0.807 30.754 31.823 -0.436 0.000 0.666 30 V HN 0.218 nan 8.190 nan 0.000 0.456 31 G N 0.026 108.758 108.800 -0.113 0.000 2.480 31 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 31 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 31 G C 1.549 176.426 174.900 -0.038 0.000 1.200 31 G CA 1.159 46.234 45.100 -0.041 0.000 0.782 31 G HN 0.438 nan 8.290 nan 0.000 0.554 32 L N 0.864 122.077 121.223 -0.016 0.000 1.997 32 L HA -0.204 4.137 4.340 0.002 0.000 0.216 32 L C 3.477 180.342 176.870 -0.008 0.000 1.074 32 L CA 1.431 56.273 54.840 0.003 0.000 0.763 32 L CB -0.745 41.333 42.059 0.032 0.000 0.890 32 L HN 0.341 nan 8.230 nan 0.000 0.434 33 A N 0.026 122.827 122.820 -0.032 0.000 1.842 33 A HA -0.289 4.032 4.320 0.002 0.000 0.217 33 A C 2.290 179.815 177.584 -0.097 0.000 1.206 33 A CA 2.230 54.232 52.037 -0.059 0.000 0.630 33 A CB -0.687 18.202 19.000 -0.185 0.000 0.839 33 A HN 0.362 nan 8.150 nan 0.000 0.447 34 M N -0.661 118.805 119.600 -0.223 0.000 2.192 34 M HA -0.216 4.265 4.480 0.002 0.000 0.256 34 M C 2.156 178.471 176.300 0.025 0.000 1.076 34 M CA 1.681 56.928 55.300 -0.088 0.000 1.075 34 M CB -1.627 30.945 32.600 -0.046 0.000 1.368 34 M HN 0.579 nan 8.290 nan 0.000 0.406 35 G N -0.066 108.736 108.800 0.004 0.000 2.509 35 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 35 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 35 G C 1.786 176.689 174.900 0.004 0.000 1.124 35 G CA 0.651 45.748 45.100 -0.005 0.000 0.776 35 G HN 0.464 nan 8.290 nan 0.000 0.547 36 K N -0.496 119.916 120.400 0.020 0.000 2.230 36 K HA 0.425 4.746 4.320 0.002 0.000 0.219 36 K C 2.779 179.407 176.600 0.047 0.000 1.033 36 K CA 0.474 56.780 56.287 0.032 0.000 0.937 36 K CB -0.958 31.567 32.500 0.042 0.000 1.018 36 K HN 0.148 nan 8.250 nan 0.000 0.463 37 L N 1.201 122.467 121.223 0.071 0.000 2.002 37 L HA -0.270 4.072 4.340 0.002 0.000 0.242 37 L C 2.888 179.806 176.870 0.081 0.000 1.095 37 L CA 2.907 57.803 54.840 0.094 0.000 0.834 37 L CB -2.568 39.587 42.059 0.159 0.000 0.918 37 L HN 0.574 nan 8.230 nan 0.000 0.438 38 Y N 0.153 120.513 120.300 0.099 0.000 2.797 38 Y HA 0.296 4.847 4.550 0.002 0.000 0.307 38 Y C 2.678 178.619 175.900 0.069 0.000 1.168 38 Y CA 1.395 59.551 58.100 0.093 0.000 1.388 38 Y CB -1.864 36.671 38.460 0.125 0.000 0.985 38 Y HN 2.112 nan 8.280 nan 0.000 0.545 39 G N -0.897 107.932 108.800 0.048 0.000 2.352 39 G HA2 -0.156 3.805 3.960 0.002 0.000 0.295 39 G HA3 -0.156 3.805 3.960 0.002 0.000 0.295 39 G C 0.290 175.184 174.900 -0.009 0.000 0.991 39 G CA 1.442 46.553 45.100 0.018 0.000 0.796 39 G HN 1.575 nan 8.290 nan 0.000 0.511 40 N N -0.981 117.717 118.700 -0.003 0.000 2.547 40 N HA 0.737 5.478 4.740 0.002 0.000 0.301 40 N C 0.284 175.644 175.510 -0.251 0.000 1.328 40 N CA 0.722 53.709 53.050 -0.105 0.000 0.932 40 N CB 0.452 38.931 38.487 -0.013 0.000 1.104 40 N HN 1.249 nan 8.380 nan 0.000 0.548 41 D N -0.464 119.565 120.400 -0.619 0.000 2.469 41 D HA 0.593 5.235 4.640 0.002 0.000 0.251 41 D C -1.851 173.824 176.300 -1.042 0.000 1.173 41 D CA -0.355 53.286 54.000 -0.599 0.000 0.882 41 D CB 0.273 40.820 40.800 -0.421 0.000 1.129 41 D HN 0.463 nan 8.370 nan 0.000 0.549 42 F N 1.264 121.183 119.950 -0.051 0.000 2.585 42 F HA 0.485 5.013 4.527 0.002 0.000 0.319 42 F C 0.584 176.352 175.800 -0.054 0.000 1.165 42 F CA -1.376 56.588 58.000 -0.059 0.000 0.949 42 F CB 2.360 41.306 39.000 -0.090 0.000 1.218 42 F HN 0.353 nan 8.300 nan 0.000 0.453 43 S N 2.368 118.163 115.700 0.157 0.000 2.586 43 S HA 0.190 4.661 4.470 0.002 0.000 0.274 43 S C 1.126 175.775 174.600 0.082 0.000 1.281 43 S CA -0.585 57.666 58.200 0.084 0.000 1.035 43 S CB 1.655 64.889 63.200 0.057 0.000 0.962 43 S HN 0.831 nan 8.310 nan 0.000 0.512 44 Q N 2.078 121.910 119.800 0.053 0.000 2.173 44 Q HA -0.214 4.127 4.340 0.002 0.000 0.208 44 Q C 1.272 177.305 176.000 0.055 0.000 0.989 44 Q CA 2.365 58.197 55.803 0.048 0.000 0.872 44 Q CB -1.275 27.486 28.738 0.039 0.000 0.909 44 Q HN 0.839 nan 8.270 nan 0.000 0.420 45 T N 0.720 115.306 114.554 0.054 0.000 2.759 45 T HA -0.130 4.221 4.350 0.002 0.000 0.269 45 T C 1.737 176.478 174.700 0.068 0.000 1.042 45 T CA 1.770 63.902 62.100 0.054 0.000 1.140 45 T CB -0.384 68.512 68.868 0.046 0.000 0.864 45 T HN 0.434 nan 8.240 nan 0.000 0.455 46 T N 2.238 116.842 114.554 0.084 0.000 2.668 46 T HA 0.025 4.376 4.350 0.002 0.000 0.258 46 T C 1.976 176.722 174.700 0.077 0.000 1.051 46 T CA 0.626 62.783 62.100 0.096 0.000 1.155 46 T CB -0.282 68.680 68.868 0.156 0.000 0.864 46 T HN 0.166 nan 8.240 nan 0.000 0.413 47 I N 1.800 122.388 120.570 0.032 0.000 2.236 47 I HA -0.194 3.977 4.170 0.002 0.000 0.249 47 I C 2.706 178.889 176.117 0.110 0.000 1.102 47 I CA 1.429 62.732 61.300 0.005 0.000 1.365 47 I CB -1.458 36.539 38.000 -0.004 0.000 1.051 47 I HN 0.297 nan 8.210 nan 0.000 0.420 48 S N 0.778 116.538 115.700 0.100 0.000 2.355 48 S HA -0.150 4.321 4.470 0.002 0.000 0.222 48 S C 2.188 176.853 174.600 0.107 0.000 1.031 48 S CA 0.915 59.178 58.200 0.106 0.000 0.993 48 S CB -0.117 63.128 63.200 0.075 0.000 0.859 48 S HN 0.382 nan 8.310 nan 0.000 0.453 49 R N -0.802 119.754 120.500 0.093 0.000 2.127 49 R HA -0.046 4.295 4.340 0.002 0.000 0.238 49 R C 2.058 178.401 176.300 0.072 0.000 1.134 49 R CA 1.596 57.738 56.100 0.070 0.000 0.975 49 R CB -0.493 29.845 30.300 0.063 0.000 0.865 49 R HN 0.563 nan 8.270 nan 0.000 0.447 50 F N 1.945 121.873 119.950 -0.037 0.000 2.022 50 F HA -0.153 4.376 4.527 0.003 0.000 0.293 50 F C 1.998 177.781 175.800 -0.029 0.000 1.142 50 F CA 1.559 59.519 58.000 -0.067 0.000 1.177 50 F CB -0.222 38.678 39.000 -0.166 0.000 0.982 50 F HN -0.098 nan 8.300 nan 0.000 0.473 51 E N 0.077 120.479 120.200 0.338 0.000 2.219 51 E HA -0.234 4.118 4.350 0.002 0.000 0.198 51 E C 1.970 178.619 176.600 0.081 0.000 0.998 51 E CA 1.002 57.552 56.400 0.250 0.000 0.818 51 E CB -0.399 29.481 29.700 0.301 0.000 0.741 51 E HN 0.501 nan 8.360 nan 0.000 0.477 52 A N 0.351 123.201 122.820 0.051 0.000 2.218 52 A HA 0.120 4.441 4.320 0.002 0.000 0.209 52 A C 1.044 178.611 177.584 -0.028 0.000 1.168 52 A CA -0.035 52.014 52.037 0.019 0.000 0.804 52 A CB -0.113 18.905 19.000 0.031 0.000 0.834 52 A HN 0.283 nan 8.150 nan 0.000 0.482 53 L N -0.886 120.282 121.223 -0.093 0.000 3.608 53 L HA -0.262 4.080 4.340 0.002 0.000 0.422 53 L C 0.858 177.687 176.870 -0.069 0.000 1.260 53 L CA 0.639 55.400 54.840 -0.132 0.000 0.889 53 L CB -2.334 39.664 42.059 -0.101 0.000 1.821 53 L HN 0.714 nan 8.230 nan 0.000 0.884 54 N N -0.677 117.996 118.700 -0.045 0.000 2.325 54 N HA 0.111 4.852 4.740 0.002 0.000 0.182 54 N C 0.483 175.987 175.510 -0.010 0.000 1.088 54 N CA -0.573 52.467 53.050 -0.016 0.000 0.879 54 N CB 0.370 38.858 38.487 0.002 0.000 0.983 54 N HN 0.120 nan 8.380 nan 0.000 0.471 55 L N 2.429 123.635 121.223 -0.029 0.000 2.477 55 L HA 0.028 4.369 4.340 0.002 0.000 0.272 55 L C 0.585 177.455 176.870 -0.000 0.000 1.157 55 L CA 0.145 54.977 54.840 -0.014 0.000 0.889 55 L CB 0.396 42.437 42.059 -0.031 0.000 1.158 55 L HN 0.124 nan 8.230 nan 0.000 0.473 56 S N 3.633 119.346 115.700 0.021 0.000 2.642 56 S HA -0.153 4.318 4.470 0.002 0.000 0.308 56 S C 1.392 176.038 174.600 0.076 0.000 1.255 56 S CA -0.197 58.034 58.200 0.051 0.000 1.057 56 S CB -0.232 62.991 63.200 0.038 0.000 0.785 56 S HN 0.498 nan 8.310 nan 0.000 0.500 57 F N 4.380 124.310 119.950 -0.032 0.000 2.184 57 F HA -0.348 4.180 4.527 0.002 0.000 0.292 57 F C 2.094 177.877 175.800 -0.028 0.000 1.154 57 F CA 2.562 60.541 58.000 -0.035 0.000 1.288 57 F CB -1.228 37.756 39.000 -0.026 0.000 0.915 57 F HN 0.846 nan 8.300 nan 0.000 0.540 58 K N -0.205 119.890 120.400 -0.508 0.000 2.032 58 K HA -0.337 3.984 4.320 0.002 0.000 0.218 58 K C 1.932 178.347 176.600 -0.309 0.000 1.054 58 K CA 2.073 58.016 56.287 -0.574 0.000 0.941 58 K CB -0.818 31.522 32.500 -0.266 0.000 0.720 58 K HN 0.408 nan 8.250 nan 0.000 0.449 59 N N 0.710 119.322 118.700 -0.147 0.000 2.007 59 N HA -0.185 4.556 4.740 0.002 0.000 0.197 59 N C 1.749 177.224 175.510 -0.059 0.000 1.050 59 N CA 1.563 54.572 53.050 -0.069 0.000 0.856 59 N CB -0.211 38.266 38.487 -0.017 0.000 1.050 59 N HN 0.041 nan 8.380 nan 0.000 0.423 60 M N 0.640 120.203 119.600 -0.061 0.000 2.103 60 M HA -0.177 4.304 4.480 0.002 0.000 0.255 60 M C 2.020 178.290 176.300 -0.049 0.000 1.074 60 M CA 1.457 56.710 55.300 -0.078 0.000 1.090 60 M CB -1.335 31.189 32.600 -0.126 0.000 1.325 60 M HN 0.179 nan 8.290 nan 0.000 0.403 61 S N -0.131 115.499 115.700 -0.116 0.000 2.370 61 S HA -0.197 4.274 4.470 0.002 0.000 0.226 61 S C 1.815 176.361 174.600 -0.091 0.000 1.033 61 S CA 1.693 59.813 58.200 -0.132 0.000 1.011 61 S CB -0.308 62.707 63.200 -0.308 0.000 0.852 61 S HN 0.478 nan 8.310 nan 0.000 0.457 62 K N 1.544 121.891 120.400 -0.089 0.000 1.965 62 K HA -0.145 4.176 4.320 0.002 0.000 0.214 62 K C 2.497 179.075 176.600 -0.036 0.000 1.046 62 K CA 1.700 57.953 56.287 -0.056 0.000 0.944 62 K CB -0.928 31.549 32.500 -0.037 0.000 0.726 62 K HN 0.282 nan 8.250 nan 0.000 0.441 63 L N 1.047 122.262 121.223 -0.013 0.000 1.976 63 L HA -0.335 4.006 4.340 0.002 0.000 0.223 63 L C 2.870 179.694 176.870 -0.077 0.000 1.081 63 L CA 4.168 58.968 54.840 -0.067 0.000 0.784 63 L CB -2.719 39.357 42.059 0.029 0.000 0.896 63 L HN 0.641 nan 8.230 nan 0.000 0.438 64 K N -0.128 120.365 120.400 0.155 0.000 2.091 64 K HA -0.338 3.983 4.320 0.002 0.000 0.225 64 K C 0.699 177.152 176.600 -0.245 0.000 1.028 64 K CA 2.564 58.882 56.287 0.052 0.000 0.965 64 K CB -2.953 29.550 32.500 0.005 0.000 0.786 64 K HN 0.735 nan 8.250 nan 0.000 0.459 65 P HA -0.165 nan 4.420 nan 0.000 0.215 65 P C 1.585 178.818 177.300 -0.113 0.000 1.163 65 P CA 1.339 64.333 63.100 -0.177 0.000 0.894 65 P CB -0.097 31.537 31.700 -0.111 0.000 0.791 66 L N -1.628 119.539 121.223 -0.094 0.000 2.217 66 L HA -0.025 4.316 4.340 0.002 0.000 0.211 66 L C 2.111 178.981 176.870 -0.001 0.000 1.107 66 L CA 1.413 56.231 54.840 -0.036 0.000 0.783 66 L CB -1.334 40.709 42.059 -0.027 0.000 0.919 66 L HN -0.070 nan 8.230 nan 0.000 0.442 67 L N -0.880 120.283 121.223 -0.099 0.000 2.044 67 L HA -0.189 4.152 4.340 0.002 0.000 0.205 67 L C 2.477 179.537 176.870 0.316 0.000 1.075 67 L CA 1.431 56.267 54.840 -0.006 0.000 0.747 67 L CB -0.184 41.591 42.059 -0.474 0.000 0.903 67 L HN 0.360 nan 8.230 nan 0.000 0.435 68 E N 0.496 120.824 120.200 0.214 0.000 2.085 68 E HA -0.292 4.059 4.350 0.002 0.000 0.194 68 E C 2.336 179.035 176.600 0.165 0.000 0.994 68 E CA 2.056 58.637 56.400 0.303 0.000 0.801 68 E CB 0.082 29.648 29.700 -0.223 0.000 0.743 68 E HN 0.368 nan 8.360 nan 0.000 0.453 69 K N 0.479 120.932 120.400 0.088 0.000 2.009 69 K HA -0.204 4.118 4.320 0.002 0.000 0.210 69 K C 1.518 178.168 176.600 0.084 0.000 1.049 69 K CA 1.641 57.967 56.287 0.065 0.000 0.929 69 K CB -1.683 30.851 32.500 0.058 0.000 0.714 69 K HN 0.537 nan 8.250 nan 0.000 0.440 70 W N 0.847 122.160 121.300 0.021 0.000 2.354 70 W HA -0.136 4.524 4.660 0.001 0.000 0.315 70 W C 1.745 178.267 176.519 0.005 0.000 1.206 70 W CA 1.678 59.028 57.345 0.008 0.000 1.290 70 W CB -0.648 28.815 29.460 0.004 0.000 1.152 70 W HN 0.264 nan 8.180 nan 0.000 0.489 71 L N 1.924 122.941 121.223 -0.344 0.000 1.956 71 L HA -0.282 4.059 4.340 0.002 0.000 0.216 71 L C 2.003 178.563 176.870 -0.517 0.000 1.073 71 L CA 2.823 57.255 54.840 -0.680 0.000 0.762 71 L CB -1.711 40.327 42.059 -0.036 0.000 0.889 71 L HN 0.214 nan 8.230 nan 0.000 0.433 72 N N -0.831 117.745 118.700 -0.208 0.000 2.094 72 N HA -0.245 4.496 4.740 0.002 0.000 0.191 72 N C 1.645 177.033 175.510 -0.204 0.000 1.023 72 N CA 1.302 54.264 53.050 -0.147 0.000 0.857 72 N CB -0.283 38.179 38.487 -0.042 0.000 1.013 72 N HN 0.522 nan 8.380 nan 0.000 0.426 73 D N 0.879 121.141 120.400 -0.231 0.000 2.097 73 D HA -0.114 4.527 4.640 0.002 0.000 0.195 73 D C 1.906 178.031 176.300 -0.291 0.000 0.989 73 D CA 1.154 55.032 54.000 -0.203 0.000 0.827 73 D CB -0.025 40.693 40.800 -0.137 0.000 0.966 73 D HN 0.259 nan 8.370 nan 0.000 0.456 74 A N 0.902 123.384 122.820 -0.563 0.000 1.930 74 A HA -0.110 4.211 4.320 0.002 0.000 0.217 74 A C 1.346 178.695 177.584 -0.393 0.000 1.175 74 A CA 0.818 52.506 52.037 -0.583 0.000 0.627 74 A CB -0.325 17.971 19.000 -1.173 0.000 0.815 74 A HN 0.308 nan 8.150 nan 0.000 0.443 103 K N 3.756 124.132 120.400 -0.041 0.000 2.276 103 K HA 0.138 4.459 4.320 0.002 0.000 0.283 103 K C -0.526 176.055 176.600 -0.030 0.000 1.044 103 K CA -0.292 55.977 56.287 -0.030 0.000 0.944 103 K CB 0.996 33.488 32.500 -0.014 0.000 1.012 103 K HN 0.566 nan 8.250 nan 0.000 0.472 104 K N 4.213 124.596 120.400 -0.029 0.000 2.511 104 K HA -0.104 4.218 4.320 0.002 0.000 0.280 104 K C -0.044 176.549 176.600 -0.012 0.000 1.008 104 K CA 0.168 56.440 56.287 -0.025 0.000 1.050 104 K CB 0.449 32.937 32.500 -0.020 0.000 0.889 104 K HN 0.563 nan 8.250 nan 0.000 0.484 105 R N 3.265 123.759 120.500 -0.011 0.000 2.458 105 R HA -0.020 4.321 4.340 0.002 0.000 0.303 105 R C -0.784 175.520 176.300 0.008 0.000 1.013 105 R CA 0.225 56.326 56.100 0.000 0.000 1.026 105 R CB 0.315 30.614 30.300 -0.000 0.000 0.948 105 R HN 0.554 nan 8.270 nan 0.000 0.417 106 T N 3.471 118.036 114.554 0.017 0.000 2.752 106 T HA 0.023 4.374 4.350 0.002 0.000 0.295 106 T C 0.128 174.845 174.700 0.029 0.000 0.923 106 T CA 0.150 62.264 62.100 0.023 0.000 1.112 106 T CB 1.027 69.916 68.868 0.034 0.000 0.884 106 T HN 0.544 nan 8.240 nan 0.000 0.525 107 S N 3.142 118.854 115.700 0.020 0.000 2.617 107 S HA 0.590 5.061 4.470 0.002 0.000 0.269 107 S C -0.190 174.425 174.600 0.024 0.000 1.292 107 S CA -0.740 57.473 58.200 0.022 0.000 1.010 107 S CB 0.203 63.411 63.200 0.013 0.000 0.944 107 S HN 0.559 nan 8.310 nan 0.000 0.536 108 I N 2.815 123.403 120.570 0.030 0.000 2.447 108 I HA 0.274 4.445 4.170 0.002 0.000 0.287 108 I C 0.002 176.123 176.117 0.008 0.000 1.023 108 I CA -0.528 60.784 61.300 0.021 0.000 1.083 108 I CB 1.860 39.892 38.000 0.053 0.000 1.245 108 I HN 0.670 nan 8.210 nan 0.000 0.434 109 E N 3.547 123.741 120.200 -0.010 0.000 2.442 109 E HA -0.011 4.340 4.350 0.002 0.000 0.262 109 E C 0.816 177.408 176.600 -0.014 0.000 1.004 109 E CA 0.134 56.526 56.400 -0.012 0.000 0.928 109 E CB 0.840 30.528 29.700 -0.020 0.000 0.937 109 E HN 0.587 nan 8.360 nan 0.000 0.446 110 T N 3.056 117.606 114.554 -0.007 0.000 2.624 110 T HA -0.223 4.128 4.350 0.002 0.000 0.268 110 T C 1.395 176.085 174.700 -0.016 0.000 1.041 110 T CA 1.481 63.579 62.100 -0.004 0.000 1.159 110 T CB -0.184 68.684 68.868 -0.000 0.000 0.863 110 T HN 0.402 nan 8.240 nan 0.000 0.434 111 N N 0.943 119.631 118.700 -0.021 0.000 2.069 111 N HA -0.056 4.686 4.740 0.002 0.000 0.191 111 N C 1.821 177.299 175.510 -0.054 0.000 1.031 111 N CA 0.995 54.027 53.050 -0.029 0.000 0.852 111 N CB -0.593 37.880 38.487 -0.024 0.000 1.018 111 N HN 0.256 nan 8.380 nan 0.000 0.423 112 I N 1.189 121.719 120.570 -0.067 0.000 2.208 112 I HA -0.227 3.945 4.170 0.002 0.000 0.245 112 I C 2.492 178.505 176.117 -0.174 0.000 1.097 112 I CA 1.013 62.245 61.300 -0.113 0.000 1.363 112 I CB -0.403 37.528 38.000 -0.114 0.000 1.051 112 I HN 0.138 nan 8.210 nan 0.000 0.413 113 R N 0.430 120.852 120.500 -0.129 0.000 2.081 113 R HA -0.165 4.177 4.340 0.002 0.000 0.235 113 R C 2.419 178.663 176.300 -0.093 0.000 1.131 113 R CA 1.842 57.867 56.100 -0.124 0.000 0.960 113 R CB -0.434 29.872 30.300 0.010 0.000 0.856 113 R HN 0.356 nan 8.270 nan 0.000 0.436 114 V N -0.104 119.780 119.914 -0.049 0.000 2.626 114 V HA -0.047 4.074 4.120 0.002 0.000 0.252 114 V C 1.969 178.039 176.094 -0.040 0.000 1.067 114 V CA 1.852 64.140 62.300 -0.020 0.000 1.081 114 V CB -0.364 31.456 31.823 -0.004 0.000 0.686 114 V HN 0.431 nan 8.190 nan 0.000 0.468 115 A N 0.467 123.238 122.820 -0.082 0.000 1.854 115 A HA 0.017 4.338 4.320 0.002 0.000 0.214 115 A C 2.194 179.702 177.584 -0.127 0.000 1.192 115 A CA 1.872 53.861 52.037 -0.081 0.000 0.611 115 A CB -0.696 18.252 19.000 -0.086 0.000 0.832 115 A HN 0.571 nan 8.150 nan 0.000 0.442 116 L N -0.711 120.322 121.223 -0.317 0.000 2.043 116 L HA -0.243 4.099 4.340 0.002 0.000 0.212 116 L C 2.711 179.364 176.870 -0.362 0.000 1.075 116 L CA 1.938 56.397 54.840 -0.635 0.000 0.752 116 L CB -0.490 40.617 42.059 -1.587 0.000 0.891 116 L HN 0.494 nan 8.230 nan 0.000 0.432 117 E N 0.588 120.711 120.200 -0.128 0.000 2.077 117 E HA -0.240 4.111 4.350 0.002 0.000 0.193 117 E C 2.124 178.847 176.600 0.205 0.000 0.989 117 E CA 1.438 57.943 56.400 0.174 0.000 0.800 117 E CB -0.020 29.770 29.700 0.150 0.000 0.746 117 E HN 0.198 nan 8.360 nan 0.000 0.452 118 K N -0.292 120.171 120.400 0.105 0.000 2.002 118 K HA -0.148 4.174 4.320 0.002 0.000 0.209 118 K C 2.343 179.030 176.600 0.145 0.000 1.048 118 K CA 1.461 57.811 56.287 0.105 0.000 0.930 118 K CB -0.455 32.077 32.500 0.053 0.000 0.714 118 K HN 0.126 nan 8.250 nan 0.000 0.438 119 S N 0.217 116.007 115.700 0.150 0.000 2.365 119 S HA -0.210 4.261 4.470 0.002 0.000 0.225 119 S C 1.752 176.566 174.600 0.356 0.000 1.039 119 S CA 1.483 59.816 58.200 0.223 0.000 1.033 119 S CB -0.514 62.848 63.200 0.270 0.000 0.887 119 S HN 0.449 nan 8.310 nan 0.000 0.447 120 F N 1.622 121.749 119.950 0.295 0.000 2.250 120 F HA 0.001 4.529 4.527 0.002 0.000 0.301 120 F C 1.710 177.641 175.800 0.218 0.000 1.077 120 F CA 1.243 59.460 58.000 0.362 0.000 1.348 120 F CB -0.174 38.991 39.000 0.276 0.000 1.040 120 F HN 0.219 nan 8.300 nan 0.000 0.509 121 L N -0.468 120.858 121.223 0.172 0.000 2.179 121 L HA -0.109 4.232 4.340 0.002 0.000 0.208 121 L C 2.338 179.185 176.870 -0.038 0.000 1.096 121 L CA 1.105 55.957 54.840 0.020 0.000 0.779 121 L CB -0.556 41.565 42.059 0.103 0.000 0.922 121 L HN 0.114 nan 8.230 nan 0.000 0.443 122 E N -0.011 120.200 120.200 0.019 0.000 2.047 122 E HA -0.146 4.205 4.350 0.002 0.000 0.191 122 E C 0.404 176.984 176.600 -0.033 0.000 0.987 122 E CA 0.792 57.194 56.400 0.003 0.000 0.799 122 E CB 0.245 29.963 29.700 0.031 0.000 0.752 122 E HN 0.221 nan 8.360 nan 0.000 0.449 123 N N -0.900 117.781 118.700 -0.032 0.000 2.537 123 N HA 0.035 4.776 4.740 0.002 0.000 0.281 123 N C -0.784 174.695 175.510 -0.050 0.000 1.097 123 N CA -0.069 52.944 53.050 -0.061 0.000 0.964 123 N CB 1.363 39.827 38.487 -0.038 0.000 1.588 123 N HN -0.239 nan 8.380 nan 0.000 0.511 124 Q N 1.552 121.245 119.800 -0.179 0.000 2.389 124 Q HA 0.234 4.575 4.340 0.002 0.000 0.204 124 Q C -0.254 175.860 176.000 0.190 0.000 0.944 124 Q CA 1.023 56.729 55.803 -0.161 0.000 0.908 124 Q CB 0.406 28.820 28.738 -0.540 0.000 1.002 124 Q HN 0.487 nan 8.270 nan 0.000 0.493 125 K N 1.421 121.848 120.400 0.046 0.000 3.022 125 K HA 0.266 4.588 4.320 0.002 0.000 0.178 125 K C -2.588 173.968 176.600 -0.072 0.000 1.089 125 K CA -1.384 54.920 56.287 0.029 0.000 0.916 125 K CB 1.068 33.584 32.500 0.027 0.000 1.159 125 K HN 0.041 nan 8.250 nan 0.000 0.592 126 P HA -0.101 nan 4.420 nan 0.000 0.267 126 P C 0.205 177.405 177.300 -0.166 0.000 1.201 126 P CA 0.309 63.258 63.100 -0.252 0.000 0.775 126 P CB 0.563 31.950 31.700 -0.522 0.000 0.854 127 T N -2.343 112.141 114.554 -0.117 0.000 2.874 127 T HA 0.107 4.458 4.350 0.002 0.000 0.281 127 T C 1.465 176.119 174.700 -0.077 0.000 0.994 127 T CA -0.243 61.812 62.100 -0.075 0.000 1.015 127 T CB 0.555 69.391 68.868 -0.053 0.000 1.028 127 T HN 0.322 nan 8.240 nan 0.000 0.523 128 S N -0.250 115.421 115.700 -0.048 0.000 2.407 128 S HA -0.171 4.300 4.470 0.002 0.000 0.235 128 S C 1.847 176.424 174.600 -0.038 0.000 1.036 128 S CA 1.642 59.820 58.200 -0.036 0.000 1.013 128 S CB -0.601 62.588 63.200 -0.019 0.000 0.820 128 S HN 0.782 nan 8.310 nan 0.000 0.476 129 E N 0.089 120.266 120.200 -0.039 0.000 2.076 129 E HA -0.090 4.261 4.350 0.002 0.000 0.190 129 E C 2.076 178.650 176.600 -0.044 0.000 0.979 129 E CA 0.915 57.294 56.400 -0.034 0.000 0.807 129 E CB -0.078 29.605 29.700 -0.028 0.000 0.761 129 E HN 0.666 nan 8.360 nan 0.000 0.454 130 E N 0.587 120.749 120.200 -0.063 0.000 2.160 130 E HA -0.194 4.157 4.350 0.002 0.000 0.195 130 E C 2.155 178.699 176.600 -0.093 0.000 0.991 130 E CA 0.821 57.173 56.400 -0.080 0.000 0.810 130 E CB -0.117 29.518 29.700 -0.109 0.000 0.742 130 E HN 0.320 nan 8.360 nan 0.000 0.466 131 I N 1.017 121.524 120.570 -0.104 0.000 2.202 131 I HA -0.226 3.945 4.170 0.002 0.000 0.242 131 I C 2.415 178.515 176.117 -0.029 0.000 1.091 131 I CA 1.166 62.416 61.300 -0.083 0.000 1.368 131 I CB -0.404 37.555 38.000 -0.067 0.000 1.058 131 I HN 0.069 nan 8.210 nan 0.000 0.410 132 T N 0.694 115.233 114.554 -0.024 0.000 2.759 132 T HA -0.243 4.108 4.350 0.002 0.000 0.269 132 T C 1.871 176.564 174.700 -0.013 0.000 1.042 132 T CA 1.474 63.567 62.100 -0.012 0.000 1.140 132 T CB -0.192 68.669 68.868 -0.011 0.000 0.864 132 T HN 0.290 nan 8.240 nan 0.000 0.455 133 M N 0.201 119.789 119.600 -0.020 0.000 2.077 133 M HA -0.003 4.478 4.480 0.002 0.000 0.261 133 M C 2.030 178.321 176.300 -0.014 0.000 1.070 133 M CA 1.611 56.900 55.300 -0.018 0.000 1.125 133 M CB -0.227 32.359 32.600 -0.022 0.000 1.339 133 M HN 0.208 nan 8.290 nan 0.000 0.409 134 I N 0.158 120.719 120.570 -0.015 0.000 2.163 134 I HA -0.292 3.879 4.170 0.002 0.000 0.243 134 I C 2.608 178.725 176.117 -0.000 0.000 1.085 134 I CA 1.348 62.647 61.300 -0.002 0.000 1.347 134 I CB -0.759 37.252 38.000 0.020 0.000 1.044 134 I HN 0.349 nan 8.210 nan 0.000 0.408 135 A N 0.542 123.365 122.820 0.006 0.000 1.908 135 A HA -0.327 3.995 4.320 0.002 0.000 0.218 135 A C 2.017 179.600 177.584 -0.002 0.000 1.181 135 A CA 2.493 54.534 52.037 0.007 0.000 0.627 135 A CB -0.798 18.211 19.000 0.015 0.000 0.818 135 A HN 0.500 nan 8.150 nan 0.000 0.445 136 D N -1.027 119.371 120.400 -0.004 0.000 2.144 136 D HA -0.153 4.488 4.640 0.002 0.000 0.200 136 D C 2.113 178.408 176.300 -0.009 0.000 0.978 136 D CA 1.615 55.612 54.000 -0.006 0.000 0.833 136 D CB -0.206 40.591 40.800 -0.006 0.000 0.961 136 D HN 0.605 nan 8.370 nan 0.000 0.470 137 Q N -0.521 119.273 119.800 -0.011 0.000 2.050 137 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 137 Q C 2.326 178.316 176.000 -0.018 0.000 0.980 137 Q CA 1.090 56.885 55.803 -0.013 0.000 0.840 137 Q CB -0.042 28.688 28.738 -0.013 0.000 0.898 137 Q HN 0.381 nan 8.270 nan 0.000 0.424 138 L N -0.226 120.983 121.223 -0.023 0.000 2.418 138 L HA 0.038 4.379 4.340 0.002 0.000 0.218 138 L C 0.475 177.329 176.870 -0.026 0.000 1.125 138 L CA 0.108 54.929 54.840 -0.033 0.000 0.835 138 L CB -0.256 41.771 42.059 -0.053 0.000 0.953 138 L HN 0.426 nan 8.230 nan 0.000 0.454 139 N N 0.724 119.414 118.700 -0.018 0.000 2.846 139 N HA -0.124 4.618 4.740 0.002 0.000 0.249 139 N C -0.582 174.921 175.510 -0.011 0.000 1.090 139 N CA -0.130 52.913 53.050 -0.012 0.000 0.674 139 N CB -0.184 38.296 38.487 -0.012 0.000 0.938 139 N HN 0.113 nan 8.380 nan 0.000 0.559 140 M N 0.681 120.276 119.600 -0.008 0.000 2.691 140 M HA 0.358 4.840 4.480 0.002 0.000 0.293 140 M C 0.029 176.335 176.300 0.010 0.000 1.259 140 M CA -0.447 54.852 55.300 -0.002 0.000 0.827 140 M CB 1.302 33.897 32.600 -0.008 0.000 1.753 140 M HN 0.047 nan 8.290 nan 0.000 0.465 141 E N 1.085 121.296 120.200 0.019 0.000 2.354 141 E HA 0.088 4.439 4.350 0.002 0.000 0.269 141 E C 0.661 177.283 176.600 0.037 0.000 1.036 141 E CA -0.299 56.115 56.400 0.024 0.000 0.876 141 E CB 1.469 31.184 29.700 0.026 0.000 1.009 141 E HN 0.374 nan 8.360 nan 0.000 0.416 142 K N 2.833 123.252 120.400 0.032 0.000 2.063 142 K HA -0.245 4.076 4.320 0.002 0.000 0.208 142 K C 1.581 178.217 176.600 0.059 0.000 1.048 142 K CA 1.699 58.009 56.287 0.038 0.000 0.928 142 K CB 0.126 32.640 32.500 0.024 0.000 0.713 142 K HN 0.435 nan 8.250 nan 0.000 0.442 143 E N 0.424 120.657 120.200 0.054 0.000 2.028 143 E HA -0.095 4.256 4.350 0.002 0.000 0.191 143 E C 2.022 178.679 176.600 0.095 0.000 0.988 143 E CA 1.388 57.827 56.400 0.065 0.000 0.799 143 E CB -0.390 29.338 29.700 0.046 0.000 0.755 143 E HN 0.044 nan 8.360 nan 0.000 0.447 144 V N 1.245 121.211 119.914 0.087 0.000 2.317 144 V HA -0.300 3.821 4.120 0.002 0.000 0.251 144 V C 2.287 178.491 176.094 0.182 0.000 1.065 144 V CA 1.732 64.099 62.300 0.111 0.000 1.049 144 V CB -0.525 31.347 31.823 0.081 0.000 0.651 144 V HN 0.360 nan 8.190 nan 0.000 0.450 145 I N -0.640 120.035 120.570 0.174 0.000 2.439 145 I HA -0.128 4.044 4.170 0.002 0.000 0.251 145 I C 2.533 178.890 176.117 0.401 0.000 1.139 145 I CA 1.349 62.812 61.300 0.272 0.000 1.438 145 I CB -1.125 36.989 38.000 0.190 0.000 1.085 145 I HN 0.328 nan 8.210 nan 0.000 0.427 146 R N 0.899 121.551 120.500 0.253 0.000 2.066 146 R HA -0.113 4.228 4.340 0.002 0.000 0.232 146 R C 2.380 178.843 176.300 0.272 0.000 1.131 146 R CA 1.283 57.525 56.100 0.236 0.000 0.955 146 R CB -0.013 30.364 30.300 0.128 0.000 0.851 146 R HN 0.117 nan 8.270 nan 0.000 0.432 147 V N -0.093 119.945 119.914 0.207 0.000 2.261 147 V HA -0.276 3.845 4.120 0.002 0.000 0.246 147 V C 1.897 178.081 176.094 0.149 0.000 1.047 147 V CA 2.051 64.438 62.300 0.144 0.000 1.015 147 V CB -0.713 31.170 31.823 0.099 0.000 0.642 147 V HN 0.552 nan 8.190 nan 0.000 0.446 148 W N 0.232 121.558 121.300 0.045 0.000 2.305 148 W HA -0.289 4.372 4.660 0.002 0.000 0.308 148 W C 2.147 178.583 176.519 -0.138 0.000 1.226 148 W CA 2.036 59.344 57.345 -0.061 0.000 1.253 148 W CB -0.404 29.003 29.460 -0.088 0.000 1.146 148 W HN 0.260 nan 8.180 nan 0.000 0.507 149 F N -0.803 119.356 119.950 0.348 0.000 2.325 149 F HA -0.119 4.409 4.527 0.002 0.000 0.299 149 F C 2.782 178.606 175.800 0.041 0.000 1.090 149 F CA 1.679 59.834 58.000 0.259 0.000 1.392 149 F CB -0.962 38.246 39.000 0.346 0.000 1.053 149 F HN -0.198 nan 8.300 nan 0.000 0.521 150 S N -0.182 115.608 115.700 0.150 0.000 2.377 150 S HA -0.119 4.352 4.470 0.002 0.000 0.223 150 S C 2.055 176.611 174.600 -0.074 0.000 1.030 150 S CA 1.036 59.275 58.200 0.066 0.000 0.970 150 S CB -0.236 63.003 63.200 0.066 0.000 0.830 150 S HN 0.272 nan 8.310 nan 0.000 0.473 151 N N 1.599 120.191 118.700 -0.180 0.000 2.084 151 N HA -0.079 4.662 4.740 0.002 0.000 0.190 151 N C 1.810 177.069 175.510 -0.418 0.000 1.030 151 N CA 1.008 53.892 53.050 -0.276 0.000 0.849 151 N CB -0.579 37.714 38.487 -0.323 0.000 1.012 151 N HN 0.266 nan 8.380 nan 0.000 0.423 152 R N 1.515 121.593 120.500 -0.703 0.000 2.159 152 R HA 0.057 4.398 4.340 0.002 0.000 0.237 152 R C 1.994 177.963 176.300 -0.551 0.000 1.131 152 R CA 1.186 56.727 56.100 -0.932 0.000 0.982 152 R CB -0.084 29.235 30.300 -1.635 0.000 0.868 152 R HN 0.219 nan 8.270 nan 0.000 0.453 153 R N -0.632 119.749 120.500 -0.198 0.000 2.075 153 R HA -0.006 4.335 4.340 0.002 0.000 0.226 153 R C 2.289 178.578 176.300 -0.018 0.000 1.114 153 R CA 1.404 57.538 56.100 0.056 0.000 0.972 153 R CB -0.119 30.274 30.300 0.155 0.000 0.869 153 R HN 0.374 nan 8.270 nan 0.000 0.437 154 Q N 0.522 120.276 119.800 -0.078 0.000 2.084 154 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 154 Q C 2.050 177.997 176.000 -0.088 0.000 0.978 154 Q CA 1.063 56.825 55.803 -0.069 0.000 0.844 154 Q CB -0.079 28.611 28.738 -0.081 0.000 0.898 154 Q HN 0.149 nan 8.270 nan 0.000 0.426 155 K N 0.972 121.278 120.400 -0.156 0.000 2.209 155 K HA -0.210 4.111 4.320 0.002 0.000 0.204 155 K C 1.688 178.225 176.600 -0.104 0.000 1.048 155 K CA 1.186 57.379 56.287 -0.156 0.000 0.940 155 K CB 0.168 32.518 32.500 -0.250 0.000 0.729 155 K HN 0.039 nan 8.250 nan 0.000 0.451 156 E N 0.828 120.981 120.200 -0.078 0.000 2.216 156 E HA -0.113 4.238 4.350 0.002 0.000 0.192 156 E C 1.433 178.041 176.600 0.014 0.000 0.988 156 E CA 1.015 57.416 56.400 0.002 0.000 0.834 156 E CB 0.082 29.846 29.700 0.108 0.000 0.772 156 E HN 0.018 nan 8.360 nan 0.000 0.479 157 K N 0.148 120.549 120.400 0.002 0.000 2.487 157 K HA 0.113 4.435 4.320 0.002 0.000 0.192 157 K C -0.352 176.244 176.600 -0.007 0.000 1.027 157 K CA 0.166 56.456 56.287 0.005 0.000 1.054 157 K CB 0.186 32.689 32.500 0.005 0.000 0.824 157 K HN -0.123 nan 8.250 nan 0.000 0.510 158 R N 0.662 121.151 120.500 -0.018 0.000 2.337 158 R HA 0.480 4.821 4.340 0.002 0.000 0.319 158 R C -0.700 175.591 176.300 -0.016 0.000 0.954 158 R CA -0.346 55.742 56.100 -0.020 0.000 0.840 158 R CB 0.985 31.266 30.300 -0.031 0.000 1.164 158 R HN 0.104 nan 8.270 nan 0.000 0.472 159 I N 0.000 120.565 120.570 -0.008 0.000 2.984 159 I HA 0.000 4.171 4.170 0.002 0.000 0.288 159 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 159 I CB 0.000 38.000 38.000 0.001 0.000 1.214 159 I HN 0.000 nan 8.210 nan 0.000 0.494