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 2fsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMNEKILIVD DQYGIRILLN EVFNKEGYQT FQAANGLQAL DIVTKERPDL DATA SEQUENCE VLLDMKIPGM DGIEILKRMK VIDENIRVII MTAYGELDMI QESKELGALT DATA SEQUENCE HFAKPFDIDE IRDAVKKYLP LKSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 M N -0.085 119.513 119.600 -0.004 0.000 5.650 2 M HA 0.211 4.979 4.480 0.481 0.000 0.670 2 M C -0.567 175.736 176.300 0.004 0.000 2.410 2 M CA 0.179 55.478 55.300 -0.003 0.000 0.292 2 M CB 0.377 32.978 32.600 0.001 0.000 1.452 2 M HN 0.105 nan 8.290 nan 0.000 0.712 3 N N 1.617 120.320 118.700 0.005 0.000 2.758 3 N HA 0.157 5.185 4.740 0.481 0.000 0.293 3 N C -0.347 175.178 175.510 0.024 0.000 1.273 3 N CA 0.249 53.304 53.050 0.009 0.000 1.022 3 N CB 0.313 38.803 38.487 0.005 0.000 1.334 3 N HN 0.381 nan 8.380 nan 0.000 0.519 4 E N 0.181 120.400 120.200 0.031 0.000 2.364 4 E HA 0.089 4.728 4.350 0.481 0.000 0.270 4 E C -0.454 176.206 176.600 0.100 0.000 1.398 4 E CA -0.124 56.316 56.400 0.066 0.000 1.721 4 E CB 0.084 29.783 29.700 -0.002 0.000 1.525 4 E HN 0.172 nan 8.360 nan 0.000 0.446 5 K N 0.908 121.349 120.400 0.069 0.000 2.098 5 K HA 0.616 5.224 4.320 0.481 0.000 0.258 5 K C -0.175 176.453 176.600 0.047 0.000 0.973 5 K CA -0.284 56.049 56.287 0.076 0.000 0.898 5 K CB 1.781 34.277 32.500 -0.006 0.000 1.057 5 K HN 0.042 nan 8.250 nan 0.000 0.447 6 I N 1.214 121.835 120.570 0.086 0.000 3.006 6 I HA 0.284 4.743 4.170 0.481 0.000 0.306 6 I C -1.635 174.533 176.117 0.086 0.000 1.250 6 I CA -1.168 60.145 61.300 0.022 0.000 0.996 6 I CB 2.120 40.083 38.000 -0.062 0.000 1.261 6 I HN 0.292 nan 8.210 nan 0.000 0.442 7 L N 5.729 126.972 121.223 0.034 0.000 2.415 7 L HA 0.538 5.167 4.340 0.481 0.000 0.268 7 L C -0.923 175.994 176.870 0.077 0.000 0.984 7 L CA -0.354 54.531 54.840 0.074 0.000 0.853 7 L CB 1.469 43.526 42.059 -0.004 0.000 1.215 7 L HN 0.474 nan 8.230 nan 0.000 0.419 8 I N 5.915 126.560 120.570 0.124 0.000 2.281 8 I HA 0.170 4.628 4.170 0.481 0.000 0.293 8 I C 0.124 176.294 176.117 0.088 0.000 1.085 8 I CA -0.553 60.809 61.300 0.104 0.000 1.257 8 I CB 1.242 39.319 38.000 0.127 0.000 1.430 8 I HN 0.214 nan 8.210 nan 0.000 0.489 9 V N 5.372 125.325 119.914 0.065 0.000 2.339 9 V HA 0.250 4.658 4.120 0.481 0.000 0.261 9 V C -0.369 175.764 176.094 0.064 0.000 1.058 9 V CA -0.080 62.256 62.300 0.060 0.000 0.897 9 V CB 0.561 32.408 31.823 0.040 0.000 1.052 9 V HN 0.700 nan 8.190 nan 0.000 0.480 10 D N 2.283 122.727 120.400 0.074 0.000 2.891 10 D HA 0.251 5.180 4.640 0.481 0.000 0.224 10 D C 0.560 176.914 176.300 0.090 0.000 1.321 10 D CA -0.373 53.676 54.000 0.081 0.000 0.929 10 D CB 1.824 42.673 40.800 0.081 0.000 1.551 10 D HN 0.558 nan 8.370 nan 0.000 0.574 11 D N 2.631 123.082 120.400 0.087 0.000 2.216 11 D HA -0.086 4.842 4.640 0.481 0.000 0.208 11 D C 0.539 176.906 176.300 0.111 0.000 0.960 11 D CA 0.099 54.152 54.000 0.090 0.000 0.861 11 D CB 0.115 40.958 40.800 0.070 0.000 0.985 11 D HN 0.411 nan 8.370 nan 0.000 0.493 12 Q N 0.003 119.868 119.800 0.107 0.000 2.311 12 Q HA -0.004 4.624 4.340 0.481 0.000 0.272 12 Q C -1.058 175.039 176.000 0.163 0.000 1.012 12 Q CA -0.456 55.421 55.803 0.122 0.000 0.891 12 Q CB 0.398 29.193 28.738 0.096 0.000 1.201 12 Q HN 0.160 nan 8.270 nan 0.000 0.391 13 Y N 3.320 123.643 120.300 0.038 0.000 2.411 13 Y HA 0.333 5.174 4.550 0.485 0.000 0.333 13 Y C 1.143 177.067 175.900 0.041 0.000 1.186 13 Y CA 1.599 59.720 58.100 0.035 0.000 1.381 13 Y CB 0.934 39.408 38.460 0.024 0.000 1.273 13 Y HN 0.829 nan 8.280 nan 0.000 0.546 14 G N 3.729 112.177 108.800 -0.587 0.000 2.612 14 G HA2 -0.269 3.980 3.960 0.481 0.000 0.200 14 G HA3 -0.269 3.980 3.960 0.481 0.000 0.200 14 G C 0.843 175.627 174.900 -0.194 0.000 1.053 14 G CA 0.256 45.140 45.100 -0.359 0.000 0.707 14 G HN 0.593 nan 8.290 nan 0.000 0.497 15 I N 0.758 121.283 120.570 -0.075 0.000 2.339 15 I HA 0.216 4.675 4.170 0.481 0.000 0.245 15 I C 2.624 178.703 176.117 -0.063 0.000 1.096 15 I CA 1.260 62.558 61.300 -0.004 0.000 1.408 15 I CB -0.175 37.881 38.000 0.092 0.000 1.092 15 I HN 0.122 nan 8.210 nan 0.000 0.423 16 R N 0.415 120.886 120.500 -0.049 0.000 2.193 16 R HA -0.105 4.523 4.340 0.481 0.000 0.229 16 R C 1.857 178.120 176.300 -0.062 0.000 1.110 16 R CA 1.157 57.250 56.100 -0.012 0.000 0.988 16 R CB -0.047 30.284 30.300 0.051 0.000 0.871 16 R HN 0.291 nan 8.270 nan 0.000 0.458 17 I N -0.648 119.815 120.570 -0.179 0.000 2.499 17 I HA -0.118 4.340 4.170 0.481 0.000 0.243 17 I C 2.014 178.044 176.117 -0.146 0.000 1.085 17 I CA 0.787 61.981 61.300 -0.177 0.000 1.422 17 I CB -1.140 36.652 38.000 -0.347 0.000 1.165 17 I HN 0.105 nan 8.210 nan 0.000 0.440 18 L N 0.635 121.758 121.223 -0.167 0.000 1.971 18 L HA -0.234 4.395 4.340 0.481 0.000 0.215 18 L C 2.574 179.317 176.870 -0.212 0.000 1.072 18 L CA 1.679 56.426 54.840 -0.155 0.000 0.758 18 L CB -0.743 41.246 42.059 -0.117 0.000 0.889 18 L HN 0.138 nan 8.230 nan 0.000 0.433 19 L N -0.199 120.889 121.223 -0.226 0.000 2.187 19 L HA -0.231 4.397 4.340 0.481 0.000 0.213 19 L C 2.172 178.901 176.870 -0.235 0.000 1.100 19 L CA 1.344 55.981 54.840 -0.337 0.000 0.765 19 L CB -0.835 41.132 42.059 -0.153 0.000 0.904 19 L HN 0.405 nan 8.230 nan 0.000 0.437 20 N N 0.135 118.780 118.700 -0.091 0.000 2.085 20 N HA -0.193 4.835 4.740 0.481 0.000 0.191 20 N C 1.803 177.296 175.510 -0.029 0.000 1.058 20 N CA 1.670 54.721 53.050 0.002 0.000 0.849 20 N CB -0.211 38.275 38.487 -0.002 0.000 1.038 20 N HN 0.272 nan 8.380 nan 0.000 0.434 21 E N -0.569 119.595 120.200 -0.061 0.000 2.169 21 E HA -0.194 4.444 4.350 0.481 0.000 0.202 21 E C 1.894 178.447 176.600 -0.079 0.000 1.016 21 E CA 1.503 57.872 56.400 -0.052 0.000 0.817 21 E CB -0.071 29.591 29.700 -0.063 0.000 0.736 21 E HN 0.203 nan 8.360 nan 0.000 0.462 22 V N 0.209 120.005 119.914 -0.197 0.000 2.261 22 V HA -0.240 4.169 4.120 0.481 0.000 0.246 22 V C 1.750 177.733 176.094 -0.185 0.000 1.047 22 V CA 1.696 63.816 62.300 -0.301 0.000 1.015 22 V CB -0.462 30.995 31.823 -0.610 0.000 0.642 22 V HN 0.242 nan 8.190 nan 0.000 0.446 23 F N 0.339 120.298 119.950 0.016 0.000 2.802 23 F HA 0.104 4.913 4.527 0.471 0.000 0.300 23 F C 2.001 177.901 175.800 0.167 0.000 1.168 23 F CA 0.076 58.138 58.000 0.102 0.000 1.433 23 F CB -1.212 37.809 39.000 0.035 0.000 1.115 23 F HN 0.225 nan 8.300 nan 0.000 0.582 24 N N -0.201 118.626 118.700 0.212 0.000 2.368 24 N HA -0.073 4.955 4.740 0.481 0.000 0.178 24 N C 1.906 177.481 175.510 0.108 0.000 1.021 24 N CA 0.445 53.575 53.050 0.135 0.000 0.875 24 N CB 0.241 38.764 38.487 0.060 0.000 1.020 24 N HN 0.215 nan 8.380 nan 0.000 0.433 25 K N 1.191 121.644 120.400 0.089 0.000 2.137 25 K HA -0.019 4.589 4.320 0.481 0.000 0.202 25 K C 1.513 178.172 176.600 0.098 0.000 1.052 25 K CA 0.575 56.901 56.287 0.064 0.000 0.961 25 K CB 0.190 32.710 32.500 0.034 0.000 0.741 25 K HN 0.069 nan 8.250 nan 0.000 0.452 26 E N -0.332 119.978 120.200 0.183 0.000 2.265 26 E HA -0.090 4.548 4.350 0.481 0.000 0.196 26 E C -0.132 176.568 176.600 0.166 0.000 0.996 26 E CA 0.811 57.373 56.400 0.270 0.000 0.832 26 E CB 0.170 30.160 29.700 0.483 0.000 0.756 26 E HN 0.444 nan 8.360 nan 0.000 0.491 27 G N -0.117 108.743 108.800 0.100 0.000 2.943 27 G HA2 -0.193 4.055 3.960 0.481 0.000 0.250 27 G HA3 -0.193 4.055 3.960 0.481 0.000 0.250 27 G C -1.198 173.320 174.900 -0.637 0.000 0.996 27 G CA -0.298 44.668 45.100 -0.223 0.000 1.248 27 G HN 0.122 nan 8.290 nan 0.000 0.589 28 Y N -0.369 119.979 120.300 0.080 0.000 2.424 28 Y HA 0.429 5.272 4.550 0.489 0.000 0.323 28 Y C -0.037 175.905 175.900 0.070 0.000 1.174 28 Y CA -1.144 56.989 58.100 0.055 0.000 1.060 28 Y CB 1.742 40.217 38.460 0.025 0.000 1.314 28 Y HN 0.309 nan 8.280 nan 0.000 0.439 29 Q N 2.877 122.801 119.800 0.206 0.000 2.681 29 Q HA 0.200 4.828 4.340 0.481 0.000 0.222 29 Q C 0.068 176.241 176.000 0.289 0.000 1.258 29 Q CA -0.310 55.611 55.803 0.197 0.000 1.014 29 Q CB 0.508 29.379 28.738 0.221 0.000 1.384 29 Q HN 0.758 nan 8.270 nan 0.000 0.570 30 T N -1.806 112.884 114.554 0.226 0.000 2.922 30 T HA 0.624 5.262 4.350 0.481 0.000 0.285 30 T C -0.030 174.829 174.700 0.264 0.000 1.005 30 T CA -0.310 61.952 62.100 0.270 0.000 1.061 30 T CB 0.764 69.767 68.868 0.226 0.000 1.007 30 T HN 0.128 nan 8.240 nan 0.000 0.502 31 F N 0.175 120.155 119.950 0.050 0.000 2.656 31 F HA 0.584 5.397 4.527 0.477 0.000 0.394 31 F C 0.651 176.482 175.800 0.051 0.000 1.168 31 F CA -1.096 56.932 58.000 0.046 0.000 1.135 31 F CB 1.489 40.508 39.000 0.031 0.000 1.480 31 F HN 0.569 nan 8.300 nan 0.000 0.500 32 Q N 0.240 120.187 119.800 0.245 0.000 2.372 32 Q HA 0.794 5.422 4.340 0.481 0.000 0.273 32 Q C -1.197 174.889 176.000 0.144 0.000 1.078 32 Q CA -1.012 54.882 55.803 0.152 0.000 0.806 32 Q CB 2.826 31.627 28.738 0.106 0.000 1.332 32 Q HN 0.740 nan 8.270 nan 0.000 0.435 33 A N 0.451 123.337 122.820 0.111 0.000 2.534 33 A HA 0.963 5.571 4.320 0.481 0.000 0.300 33 A C -0.910 176.718 177.584 0.073 0.000 1.223 33 A CA 0.315 52.404 52.037 0.087 0.000 0.666 33 A CB 0.989 20.033 19.000 0.073 0.000 1.316 33 A HN 0.896 nan 8.150 nan 0.000 0.468 34 A N -1.306 121.550 122.820 0.059 0.000 3.370 34 A HA 0.063 4.672 4.320 0.481 0.000 0.198 34 A C 1.037 178.647 177.584 0.043 0.000 1.513 34 A CA 0.962 53.031 52.037 0.055 0.000 1.265 34 A CB -1.195 17.843 19.000 0.063 0.000 0.913 34 A HN 1.540 nan 8.150 nan 0.000 0.394 35 N N 1.444 120.168 118.700 0.040 0.000 2.573 35 N HA 0.219 5.247 4.740 0.481 0.000 0.187 35 N C 1.527 177.052 175.510 0.025 0.000 1.107 35 N CA 2.378 55.447 53.050 0.031 0.000 0.918 35 N CB -0.343 38.162 38.487 0.029 0.000 0.966 35 N HN 1.870 nan 8.380 nan 0.000 0.448 36 G N 0.887 109.702 108.800 0.026 0.000 2.900 36 G HA2 -0.358 3.890 3.960 0.481 0.000 0.223 36 G HA3 -0.358 3.890 3.960 0.481 0.000 0.223 36 G C 0.784 175.691 174.900 0.012 0.000 1.293 36 G CA 0.374 45.484 45.100 0.017 0.000 0.792 36 G HN 0.349 nan 8.290 nan 0.000 0.527 37 L N 0.677 121.908 121.223 0.013 0.000 2.141 37 L HA 0.091 4.719 4.340 0.481 0.000 0.209 37 L C 2.826 179.703 176.870 0.011 0.000 1.094 37 L CA 2.421 57.266 54.840 0.009 0.000 0.763 37 L CB -0.151 41.915 42.059 0.010 0.000 0.908 37 L HN 0.465 nan 8.230 nan 0.000 0.437 38 Q N -0.634 119.178 119.800 0.021 0.000 2.119 38 Q HA -0.107 4.522 4.340 0.481 0.000 0.201 38 Q C 2.155 178.168 176.000 0.021 0.000 0.972 38 Q CA 1.709 57.530 55.803 0.029 0.000 0.847 38 Q CB -0.162 28.605 28.738 0.048 0.000 0.903 38 Q HN 0.486 nan 8.270 nan 0.000 0.433 39 A N -0.107 122.723 122.820 0.017 0.000 1.873 39 A HA -0.096 4.513 4.320 0.481 0.000 0.215 39 A C 2.061 179.630 177.584 -0.024 0.000 1.186 39 A CA 1.259 53.298 52.037 0.002 0.000 0.616 39 A CB -0.739 18.266 19.000 0.007 0.000 0.823 39 A HN 0.419 nan 8.150 nan 0.000 0.442 40 L N -0.587 120.624 121.223 -0.019 0.000 2.083 40 L HA -0.191 4.437 4.340 0.481 0.000 0.209 40 L C 2.354 179.201 176.870 -0.037 0.000 1.083 40 L CA 1.477 56.300 54.840 -0.028 0.000 0.752 40 L CB -0.568 41.480 42.059 -0.019 0.000 0.899 40 L HN 0.361 nan 8.230 nan 0.000 0.433 41 D N 0.566 120.949 120.400 -0.028 0.000 2.078 41 D HA -0.168 4.760 4.640 0.481 0.000 0.193 41 D C 2.176 178.437 176.300 -0.065 0.000 0.990 41 D CA 1.475 55.455 54.000 -0.032 0.000 0.827 41 D CB -0.007 40.786 40.800 -0.012 0.000 0.975 41 D HN 0.225 nan 8.370 nan 0.000 0.451 42 I N 0.318 120.837 120.570 -0.085 0.000 2.567 42 I HA -0.208 4.251 4.170 0.481 0.000 0.257 42 I C 2.310 178.295 176.117 -0.219 0.000 1.184 42 I CA 0.336 61.518 61.300 -0.196 0.000 1.451 42 I CB 0.099 37.950 38.000 -0.247 0.000 1.089 42 I HN -0.085 nan 8.210 nan 0.000 0.441 43 V N -0.339 119.492 119.914 -0.138 0.000 2.719 43 V HA -0.162 4.246 4.120 0.481 0.000 0.252 43 V C 2.138 178.174 176.094 -0.097 0.000 1.065 43 V CA 2.023 64.252 62.300 -0.119 0.000 1.086 43 V CB -0.572 31.202 31.823 -0.081 0.000 0.700 43 V HN 0.435 nan 8.190 nan 0.000 0.467 44 T N -1.120 113.385 114.554 -0.080 0.000 3.067 44 T HA 0.020 4.659 4.350 0.481 0.000 0.257 44 T C 1.809 176.470 174.700 -0.064 0.000 1.105 44 T CA 0.509 62.573 62.100 -0.061 0.000 1.104 44 T CB 0.125 68.967 68.868 -0.043 0.000 0.925 44 T HN 0.385 nan 8.240 nan 0.000 0.498 45 K N 0.546 120.894 120.400 -0.086 0.000 2.202 45 K HA 0.101 4.709 4.320 0.481 0.000 0.201 45 K C 1.946 178.488 176.600 -0.097 0.000 1.051 45 K CA 0.743 56.983 56.287 -0.079 0.000 0.977 45 K CB 0.312 32.764 32.500 -0.079 0.000 0.792 45 K HN 0.199 nan 8.250 nan 0.000 0.469 46 E N 0.023 120.131 120.200 -0.153 0.000 2.364 46 E HA 0.099 4.737 4.350 0.481 0.000 0.203 46 E C -0.371 176.159 176.600 -0.117 0.000 0.888 46 E CA 0.021 56.331 56.400 -0.150 0.000 0.989 46 E CB 0.636 30.172 29.700 -0.272 0.000 0.985 46 E HN 0.102 nan 8.360 nan 0.000 0.499 47 R N 1.435 121.860 120.500 -0.124 0.000 2.983 47 R HA -0.100 4.529 4.340 0.481 0.000 0.272 47 R C -2.480 173.771 176.300 -0.082 0.000 0.926 47 R CA 0.100 56.146 56.100 -0.089 0.000 0.667 47 R CB -1.536 28.726 30.300 -0.062 0.000 1.540 47 R HN 0.218 nan 8.270 nan 0.000 0.467 48 P HA 0.122 nan 4.420 nan 0.000 0.279 48 P C -0.115 177.151 177.300 -0.057 0.000 1.282 48 P CA -0.154 62.902 63.100 -0.074 0.000 0.788 48 P CB 0.669 32.314 31.700 -0.091 0.000 1.139 49 D N -1.351 119.022 120.400 -0.045 0.000 2.449 49 D HA 0.159 5.087 4.640 0.481 0.000 0.210 49 D C -0.252 176.009 176.300 -0.065 0.000 1.094 49 D CA 0.366 54.338 54.000 -0.046 0.000 0.846 49 D CB 0.660 41.445 40.800 -0.025 0.000 1.003 49 D HN 0.060 nan 8.370 nan 0.000 0.504 50 L N 1.508 122.688 121.223 -0.072 0.000 2.349 50 L HA 0.351 4.979 4.340 0.481 0.000 0.278 50 L C -1.166 175.652 176.870 -0.087 0.000 0.996 50 L CA -0.638 54.143 54.840 -0.097 0.000 0.825 50 L CB 2.045 44.023 42.059 -0.136 0.000 1.243 50 L HN -0.359 nan 8.230 nan 0.000 0.412 51 V N 6.219 126.085 119.914 -0.079 0.000 2.443 51 V HA 0.401 4.810 4.120 0.481 0.000 0.293 51 V C -0.390 175.679 176.094 -0.041 0.000 1.021 51 V CA -0.561 61.707 62.300 -0.053 0.000 0.848 51 V CB 1.760 33.551 31.823 -0.053 0.000 0.998 51 V HN 0.497 nan 8.190 nan 0.000 0.424 52 L N 6.038 127.254 121.223 -0.011 0.000 2.282 52 L HA 0.412 5.041 4.340 0.481 0.000 0.287 52 L C -0.367 176.507 176.870 0.006 0.000 1.075 52 L CA 0.001 54.846 54.840 0.009 0.000 0.839 52 L CB 0.637 42.725 42.059 0.047 0.000 1.219 52 L HN 0.403 nan 8.230 nan 0.000 0.434 53 L N 3.245 124.458 121.223 -0.017 0.000 2.289 53 L HA 0.430 5.059 4.340 0.481 0.000 0.285 53 L C -0.227 176.639 176.870 -0.005 0.000 1.049 53 L CA 0.205 55.037 54.840 -0.013 0.000 0.804 53 L CB 1.312 43.351 42.059 -0.033 0.000 1.195 53 L HN 0.408 nan 8.230 nan 0.000 0.428 54 D N 3.107 123.521 120.400 0.024 0.000 2.375 54 D HA 0.290 5.218 4.640 0.481 0.000 0.247 54 D C 0.354 176.683 176.300 0.049 0.000 1.061 54 D CA -0.409 53.620 54.000 0.050 0.000 0.834 54 D CB 1.362 42.212 40.800 0.085 0.000 1.247 54 D HN 0.301 nan 8.370 nan 0.000 0.489 55 M N 2.780 122.414 119.600 0.056 0.000 2.633 55 M HA 0.060 4.828 4.480 0.481 0.000 0.226 55 M C 1.167 177.508 176.300 0.068 0.000 1.137 55 M CA 0.306 55.641 55.300 0.059 0.000 1.020 55 M CB -0.271 32.372 32.600 0.072 0.000 1.675 55 M HN 0.296 nan 8.290 nan 0.000 0.500 56 K N 0.679 121.125 120.400 0.077 0.000 2.262 56 K HA 0.227 4.835 4.320 0.481 0.000 0.200 56 K C 0.657 177.294 176.600 0.062 0.000 1.049 56 K CA 0.169 56.501 56.287 0.075 0.000 0.979 56 K CB 0.301 32.854 32.500 0.090 0.000 0.773 56 K HN 0.356 nan 8.250 nan 0.000 0.474 57 I N 5.281 125.887 120.570 0.059 0.000 3.197 57 I HA -0.098 4.360 4.170 0.481 0.000 0.293 57 I C -1.893 174.249 176.117 0.043 0.000 1.227 57 I CA -0.543 60.788 61.300 0.051 0.000 1.369 57 I CB -0.250 37.777 38.000 0.046 0.000 1.441 57 I HN -0.143 nan 8.210 nan 0.000 0.539 58 P HA 0.136 nan 4.420 nan 0.000 0.237 58 P C 0.675 177.993 177.300 0.030 0.000 1.788 58 P CA 0.273 63.394 63.100 0.035 0.000 1.061 58 P CB 0.443 32.164 31.700 0.035 0.000 1.967 59 G N 1.436 110.253 108.800 0.028 0.000 3.159 59 G HA2 0.259 4.508 3.960 0.481 0.000 0.185 59 G HA3 0.259 4.508 3.960 0.481 0.000 0.185 59 G C -0.136 174.776 174.900 0.021 0.000 1.523 59 G CA -0.081 45.034 45.100 0.024 0.000 0.752 59 G HN 0.428 nan 8.290 nan 0.000 0.964 60 M N 1.036 120.649 119.600 0.022 0.000 2.389 60 M HA 0.432 5.200 4.480 0.481 0.000 0.291 60 M C -2.690 173.622 176.300 0.020 0.000 1.128 60 M CA -0.768 54.543 55.300 0.019 0.000 0.942 60 M CB 0.966 33.576 32.600 0.016 0.000 1.783 60 M HN -0.124 nan 8.290 nan 0.000 0.501 61 D N 2.649 123.060 120.400 0.018 0.000 2.488 61 D HA 0.398 5.326 4.640 0.481 0.000 0.238 61 D C 1.366 177.676 176.300 0.016 0.000 1.138 61 D CA 1.023 55.034 54.000 0.019 0.000 0.873 61 D CB 0.991 41.801 40.800 0.017 0.000 1.183 61 D HN 0.908 nan 8.370 nan 0.000 0.458 62 G N 2.055 110.865 108.800 0.016 0.000 3.124 62 G HA2 -0.068 4.180 3.960 0.481 0.000 0.212 62 G HA3 -0.068 4.180 3.960 0.481 0.000 0.212 62 G C 1.382 176.285 174.900 0.004 0.000 1.181 62 G CA -0.203 44.903 45.100 0.010 0.000 0.803 62 G HN 0.402 nan 8.290 nan 0.000 0.529 63 I N 1.262 121.836 120.570 0.007 0.000 2.286 63 I HA -0.127 4.331 4.170 0.481 0.000 0.248 63 I C 2.446 178.563 176.117 -0.001 0.000 1.115 63 I CA 1.111 62.413 61.300 0.003 0.000 1.392 63 I CB -0.632 37.373 38.000 0.007 0.000 1.065 63 I HN 0.369 nan 8.210 nan 0.000 0.418 64 E N 0.778 120.978 120.200 0.000 0.000 2.072 64 E HA -0.159 4.480 4.350 0.481 0.000 0.191 64 E C 2.346 178.943 176.600 -0.006 0.000 0.985 64 E CA 1.014 57.412 56.400 -0.002 0.000 0.801 64 E CB -0.112 29.588 29.700 -0.000 0.000 0.750 64 E HN 0.470 nan 8.360 nan 0.000 0.452 65 I N 1.658 122.225 120.570 -0.005 0.000 2.118 65 I HA -0.332 4.126 4.170 0.481 0.000 0.241 65 I C 2.691 178.798 176.117 -0.016 0.000 1.070 65 I CA 1.317 62.611 61.300 -0.009 0.000 1.327 65 I CB -0.592 37.404 38.000 -0.007 0.000 1.034 65 I HN 0.092 nan 8.210 nan 0.000 0.405 66 L N 0.480 121.692 121.223 -0.018 0.000 2.051 66 L HA -0.277 4.351 4.340 0.481 0.000 0.214 66 L C 2.720 179.576 176.870 -0.023 0.000 1.076 66 L CA 1.648 56.473 54.840 -0.025 0.000 0.758 66 L CB -0.655 41.388 42.059 -0.025 0.000 0.890 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 K N -0.151 120.239 120.400 -0.017 0.000 2.009 67 K HA -0.227 4.381 4.320 0.481 0.000 0.210 67 K C 2.253 178.843 176.600 -0.018 0.000 1.049 67 K CA 1.614 57.891 56.287 -0.016 0.000 0.929 67 K CB -0.128 32.365 32.500 -0.011 0.000 0.714 67 K HN 0.138 nan 8.250 nan 0.000 0.440 68 R N 0.477 120.967 120.500 -0.017 0.000 2.105 68 R HA -0.052 4.577 4.340 0.481 0.000 0.239 68 R C 2.282 178.568 176.300 -0.024 0.000 1.135 68 R CA 1.575 57.664 56.100 -0.019 0.000 0.967 68 R CB -0.151 30.138 30.300 -0.017 0.000 0.861 68 R HN 0.242 nan 8.270 nan 0.000 0.442 69 M N 0.487 120.070 119.600 -0.028 0.000 2.229 69 M HA -0.140 4.629 4.480 0.481 0.000 0.264 69 M C 1.447 177.726 176.300 -0.034 0.000 1.063 69 M CA 1.536 56.815 55.300 -0.035 0.000 1.114 69 M CB -0.271 32.304 32.600 -0.040 0.000 1.387 69 M HN 0.065 nan 8.290 nan 0.000 0.420 70 K N 0.164 120.546 120.400 -0.030 0.000 2.365 70 K HA 0.055 4.664 4.320 0.481 0.000 0.197 70 K C 1.780 178.365 176.600 -0.024 0.000 1.042 70 K CA 0.811 57.081 56.287 -0.028 0.000 0.987 70 K CB 0.007 32.492 32.500 -0.026 0.000 0.779 70 K HN 0.255 nan 8.250 nan 0.000 0.484 71 V N 1.009 120.910 119.914 -0.022 0.000 2.992 71 V HA -0.043 4.365 4.120 0.481 0.000 0.250 71 V C 1.933 178.015 176.094 -0.020 0.000 1.090 71 V CA 0.854 63.143 62.300 -0.019 0.000 1.101 71 V CB -0.364 31.449 31.823 -0.016 0.000 0.743 71 V HN 0.159 nan 8.190 nan 0.000 0.468 72 I N -0.484 120.072 120.570 -0.024 0.000 2.731 72 I HA 0.160 4.618 4.170 0.481 0.000 0.260 72 I C 0.157 176.258 176.117 -0.027 0.000 1.138 72 I CA 0.939 62.224 61.300 -0.025 0.000 1.461 72 I CB 0.237 38.220 38.000 -0.029 0.000 1.128 72 I HN 0.247 nan 8.210 nan 0.000 0.438 73 D N -0.704 119.678 120.400 -0.029 0.000 2.927 73 D HA 0.185 5.113 4.640 0.481 0.000 0.219 73 D C -0.009 176.272 176.300 -0.032 0.000 1.248 73 D CA -0.366 53.616 54.000 -0.030 0.000 0.861 73 D CB 2.011 42.791 40.800 -0.034 0.000 1.677 73 D HN -0.064 nan 8.370 nan 0.000 0.511 74 E N 0.483 120.665 120.200 -0.029 0.000 2.385 74 E HA -0.022 4.616 4.350 0.481 0.000 0.194 74 E C 0.181 176.759 176.600 -0.035 0.000 1.013 74 E CA 0.253 56.635 56.400 -0.030 0.000 0.866 74 E CB 0.171 29.856 29.700 -0.025 0.000 0.832 74 E HN 0.387 nan 8.360 nan 0.000 0.500 75 N N 0.743 119.422 118.700 -0.035 0.000 2.455 75 N HA 0.101 5.130 4.740 0.481 0.000 0.258 75 N C -0.295 175.186 175.510 -0.048 0.000 1.158 75 N CA -0.097 52.930 53.050 -0.038 0.000 0.893 75 N CB 0.121 38.590 38.487 -0.029 0.000 1.173 75 N HN 0.009 nan 8.380 nan 0.000 0.503 76 I N -0.240 120.296 120.570 -0.055 0.000 2.437 76 I HA 0.388 4.846 4.170 0.481 0.000 0.298 76 I C -0.399 175.664 176.117 -0.089 0.000 0.984 76 I CA -0.845 60.416 61.300 -0.066 0.000 1.214 76 I CB 1.026 38.990 38.000 -0.059 0.000 1.365 76 I HN 0.089 nan 8.210 nan 0.000 0.469 77 R N 5.258 125.694 120.500 -0.107 0.000 2.604 77 R HA 0.849 5.477 4.340 0.481 0.000 0.287 77 R C -1.545 174.668 176.300 -0.145 0.000 0.970 77 R CA -0.782 55.222 56.100 -0.159 0.000 0.946 77 R CB 2.062 32.236 30.300 -0.210 0.000 1.127 77 R HN 0.470 nan 8.270 nan 0.000 0.473 78 V N 3.288 123.104 119.914 -0.163 0.000 2.817 78 V HA 0.443 4.851 4.120 0.481 0.000 0.303 78 V C -0.517 175.488 176.094 -0.149 0.000 1.151 78 V CA -0.774 61.450 62.300 -0.127 0.000 0.929 78 V CB 2.024 33.789 31.823 -0.096 0.000 1.030 78 V HN 0.629 nan 8.190 nan 0.000 0.427 79 I N 3.934 124.431 120.570 -0.121 0.000 2.707 79 I HA 0.549 5.008 4.170 0.481 0.000 0.309 79 I C -0.603 175.416 176.117 -0.162 0.000 1.001 79 I CA -0.851 60.365 61.300 -0.140 0.000 1.129 79 I CB 2.139 40.102 38.000 -0.062 0.000 1.308 79 I HN 0.484 nan 8.210 nan 0.000 0.466 80 I N 4.899 125.286 120.570 -0.305 0.000 2.328 80 I HA 0.298 4.756 4.170 0.481 0.000 0.287 80 I C -0.045 175.877 176.117 -0.324 0.000 1.012 80 I CA -0.364 60.637 61.300 -0.499 0.000 1.195 80 I CB 1.008 38.272 38.000 -1.225 0.000 1.350 80 I HN 0.464 nan 8.210 nan 0.000 0.464 81 M N 5.398 124.977 119.600 -0.036 0.000 3.607 81 M HA 0.161 4.930 4.480 0.481 0.000 0.206 81 M C 0.286 176.742 176.300 0.261 0.000 1.314 81 M CA 0.362 55.786 55.300 0.207 0.000 1.526 81 M CB -0.414 32.307 32.600 0.203 0.000 1.101 81 M HN 0.632 nan 8.290 nan 0.000 0.539 82 T N -0.652 114.065 114.554 0.272 0.000 4.200 82 T HA 0.403 5.041 4.350 0.481 0.000 0.210 82 T C 0.496 175.583 174.700 0.645 0.000 0.898 82 T CA 0.084 62.402 62.100 0.364 0.000 1.549 82 T CB 0.151 69.158 68.868 0.231 0.000 0.757 82 T HN 0.458 nan 8.240 nan 0.000 0.613 83 A N 0.994 124.158 122.820 0.573 0.000 2.132 83 A HA 0.274 4.882 4.320 0.481 0.000 0.213 83 A C 0.579 178.234 177.584 0.118 0.000 1.154 83 A CA 0.362 52.419 52.037 0.033 0.000 0.753 83 A CB -0.191 18.780 19.000 -0.047 0.000 0.826 83 A HN 0.672 nan 8.150 nan 0.000 0.469 84 Y N 0.938 121.284 120.300 0.076 0.000 2.636 84 Y HA 0.449 5.257 4.550 0.430 0.000 0.334 84 Y C 1.031 176.953 175.900 0.036 0.000 1.286 84 Y CA -0.094 58.028 58.100 0.036 0.000 1.688 84 Y CB -0.289 38.193 38.460 0.036 0.000 1.662 84 Y HN 0.247 nan 8.280 nan 0.000 0.465 85 G N 2.571 111.312 108.800 -0.098 0.000 3.307 85 G HA2 0.088 4.336 3.960 0.481 0.000 0.147 85 G HA3 0.088 4.336 3.960 0.481 0.000 0.147 85 G C -0.596 174.253 174.900 -0.084 0.000 1.183 85 G CA -0.189 44.867 45.100 -0.074 0.000 1.485 85 G HN 0.344 nan 8.290 nan 0.000 0.726 86 E N -0.435 119.748 120.200 -0.027 0.000 2.281 86 E HA 0.750 5.389 4.350 0.481 0.000 0.257 86 E C -1.469 175.118 176.600 -0.022 0.000 0.971 86 E CA -0.910 55.472 56.400 -0.030 0.000 0.839 86 E CB 2.271 31.967 29.700 -0.007 0.000 1.238 86 E HN 0.242 nan 8.360 nan 0.000 0.412 87 L N 1.636 122.845 121.223 -0.023 0.000 2.472 87 L HA 0.269 4.898 4.340 0.481 0.000 0.256 87 L C -0.415 176.452 176.870 -0.005 0.000 1.560 87 L CA -0.138 54.690 54.840 -0.020 0.000 0.805 87 L CB 1.015 43.043 42.059 -0.052 0.000 1.017 87 L HN 0.620 nan 8.230 nan 0.000 0.519 88 D N 0.582 120.988 120.400 0.010 0.000 2.634 88 D HA 0.151 5.080 4.640 0.481 0.000 0.262 88 D C 1.421 177.729 176.300 0.014 0.000 1.354 88 D CA 1.024 55.028 54.000 0.008 0.000 1.028 88 D CB 0.305 41.110 40.800 0.009 0.000 1.061 88 D HN 0.290 nan 8.370 nan 0.000 0.387 89 M N 0.989 120.602 119.600 0.021 0.000 2.633 89 M HA 0.176 4.944 4.480 0.481 0.000 0.226 89 M C 1.707 178.027 176.300 0.034 0.000 1.137 89 M CA 0.041 55.353 55.300 0.021 0.000 1.020 89 M CB 0.416 33.026 32.600 0.018 0.000 1.675 89 M HN 0.110 nan 8.290 nan 0.000 0.500 90 I N -0.445 120.156 120.570 0.051 0.000 2.286 90 I HA -0.277 4.181 4.170 0.481 0.000 0.245 90 I C 2.300 178.452 176.117 0.058 0.000 1.104 90 I CA 1.420 62.775 61.300 0.091 0.000 1.397 90 I CB 0.023 38.097 38.000 0.123 0.000 1.072 90 I HN 0.405 nan 8.210 nan 0.000 0.417 91 Q N 0.738 120.554 119.800 0.027 0.000 1.975 91 Q HA -0.304 4.325 4.340 0.481 0.000 0.205 91 Q C 2.047 178.054 176.000 0.011 0.000 0.990 91 Q CA 2.425 58.236 55.803 0.013 0.000 0.845 91 Q CB -0.098 28.641 28.738 0.001 0.000 0.913 91 Q HN 0.561 nan 8.270 nan 0.000 0.420 92 E N -0.402 119.803 120.200 0.008 0.000 2.153 92 E HA -0.123 4.515 4.350 0.481 0.000 0.194 92 E C 2.046 178.647 176.600 0.002 0.000 0.988 92 E CA 0.984 57.385 56.400 0.003 0.000 0.811 92 E CB 0.036 29.737 29.700 0.001 0.000 0.746 92 E HN 0.146 nan 8.360 nan 0.000 0.466 93 S N 0.353 116.059 115.700 0.009 0.000 2.442 93 S HA -0.172 4.586 4.470 0.481 0.000 0.236 93 S C 1.662 176.259 174.600 -0.006 0.000 1.007 93 S CA 0.941 59.142 58.200 0.003 0.000 0.965 93 S CB -0.026 63.183 63.200 0.015 0.000 0.773 93 S HN 0.176 nan 8.310 nan 0.000 0.504 94 K N 1.396 121.799 120.400 0.004 0.000 1.965 94 K HA -0.159 4.449 4.320 0.481 0.000 0.214 94 K C 2.071 178.658 176.600 -0.022 0.000 1.042 94 K CA 1.715 57.997 56.287 -0.007 0.000 0.950 94 K CB -0.221 32.282 32.500 0.005 0.000 0.733 94 K HN 0.476 nan 8.250 nan 0.000 0.441 95 E N 0.767 120.958 120.200 -0.015 0.000 2.333 95 E HA -0.222 4.416 4.350 0.481 0.000 0.200 95 E C 1.967 178.553 176.600 -0.024 0.000 1.010 95 E CA 1.025 57.413 56.400 -0.019 0.000 0.841 95 E CB -0.318 29.375 29.700 -0.012 0.000 0.757 95 E HN 0.296 nan 8.360 nan 0.000 0.508 96 L N -0.041 121.168 121.223 -0.024 0.000 1.993 96 L HA 0.028 4.657 4.340 0.481 0.000 0.206 96 L C 1.808 178.654 176.870 -0.041 0.000 1.074 96 L CA 1.430 56.253 54.840 -0.028 0.000 0.746 96 L CB -0.130 41.915 42.059 -0.023 0.000 0.896 96 L HN 0.433 nan 8.230 nan 0.000 0.435 97 G N -1.565 107.204 108.800 -0.053 0.000 5.413 97 G HA2 0.353 4.601 3.960 0.481 0.000 0.206 97 G HA3 0.353 4.601 3.960 0.481 0.000 0.206 97 G C -0.391 174.448 174.900 -0.100 0.000 0.794 97 G CA 0.132 45.186 45.100 -0.076 0.000 0.751 97 G HN 0.260 nan 8.290 nan 0.000 0.334 98 A N 1.173 123.938 122.820 -0.092 0.000 2.582 98 A HA 0.699 5.308 4.320 0.481 0.000 0.336 98 A C 1.413 178.906 177.584 -0.152 0.000 1.445 98 A CA -0.437 51.533 52.037 -0.112 0.000 0.997 98 A CB 0.084 19.046 19.000 -0.063 0.000 1.148 98 A HN 0.297 nan 8.150 nan 0.000 0.514 99 L N 0.908 121.977 121.223 -0.256 0.000 1.934 99 L HA -0.143 4.485 4.340 0.481 0.000 0.227 99 L C 1.789 178.534 176.870 -0.209 0.000 1.084 99 L CA 2.149 56.752 54.840 -0.395 0.000 0.790 99 L CB -0.414 41.106 42.059 -0.899 0.000 0.896 99 L HN 0.681 nan 8.230 nan 0.000 0.437 100 T N -3.227 111.208 114.554 -0.200 0.000 2.883 100 T HA 0.337 4.975 4.350 0.481 0.000 0.284 100 T C -1.168 173.414 174.700 -0.198 0.000 1.041 100 T CA -0.547 61.451 62.100 -0.170 0.000 1.007 100 T CB 1.380 70.081 68.868 -0.278 0.000 1.220 100 T HN 0.375 nan 8.240 nan 0.000 0.552 101 H N 0.771 119.662 119.070 -0.298 0.000 2.854 101 H HA 0.493 5.259 4.556 0.350 0.000 0.275 101 H C -1.237 174.031 175.328 -0.101 0.000 1.198 101 H CA -0.683 55.276 56.048 -0.149 0.000 1.489 101 H CB -0.057 29.677 29.762 -0.046 0.000 1.519 101 H HN 0.257 nan 8.280 nan 0.000 0.503 102 F N 2.380 122.458 119.950 0.214 0.000 2.382 102 F HA 0.586 5.316 4.527 0.339 0.000 0.331 102 F C 0.812 176.831 175.800 0.364 0.000 1.121 102 F CA 0.090 58.239 58.000 0.249 0.000 1.183 102 F CB 1.153 40.234 39.000 0.134 0.000 1.207 102 F HN 0.574 nan 8.300 nan 0.000 0.555 103 A N 2.183 125.365 122.820 0.603 0.000 2.548 103 A HA 0.742 5.350 4.320 0.481 0.000 0.262 103 A C -1.109 176.655 177.584 0.299 0.000 1.271 103 A CA -0.781 51.518 52.037 0.436 0.000 0.839 103 A CB 1.643 20.849 19.000 0.344 0.000 1.381 103 A HN 0.635 nan 8.150 nan 0.000 0.468 104 K N 0.689 121.128 120.400 0.065 0.000 2.316 104 K HA 0.590 5.199 4.320 0.481 0.000 0.251 104 K C -2.778 173.663 176.600 -0.265 0.000 0.934 104 K CA -1.649 54.466 56.287 -0.287 0.000 0.802 104 K CB 1.619 33.945 32.500 -0.291 0.000 1.171 104 K HN 0.549 nan 8.250 nan 0.000 0.426 105 P HA 0.219 nan 4.420 nan 0.000 0.280 105 P C -0.951 176.116 177.300 -0.388 0.000 1.244 105 P CA -0.299 62.501 63.100 -0.500 0.000 0.784 105 P CB 0.205 31.705 31.700 -0.333 0.000 0.913 106 F N -0.407 119.497 119.950 -0.078 0.000 2.518 106 F HA 0.678 5.406 4.527 0.334 0.000 0.338 106 F C -0.024 175.676 175.800 -0.167 0.000 1.065 106 F CA -1.895 56.032 58.000 -0.123 0.000 1.012 106 F CB 0.004 38.903 39.000 -0.169 0.000 1.297 106 F HN 0.086 nan 8.300 nan 0.000 0.489 107 D N 0.621 121.088 120.400 0.112 0.000 2.308 107 D HA 0.311 5.239 4.640 0.481 0.000 0.242 107 D C 1.125 177.347 176.300 -0.130 0.000 1.059 107 D CA -0.490 53.510 54.000 -0.000 0.000 0.830 107 D CB 1.130 41.905 40.800 -0.042 0.000 1.161 107 D HN 0.410 nan 8.370 nan 0.000 0.494 108 I N 2.708 123.211 120.570 -0.113 0.000 2.502 108 I HA -0.212 4.246 4.170 0.481 0.000 0.258 108 I C 1.402 177.384 176.117 -0.224 0.000 1.172 108 I CA 1.125 62.286 61.300 -0.231 0.000 1.430 108 I CB -0.489 37.397 38.000 -0.190 0.000 1.086 108 I HN 0.520 nan 8.210 nan 0.000 0.440 109 D N 0.202 120.510 120.400 -0.153 0.000 2.137 109 D HA -0.172 4.756 4.640 0.481 0.000 0.202 109 D C 1.935 178.166 176.300 -0.114 0.000 0.970 109 D CA 0.913 54.847 54.000 -0.110 0.000 0.837 109 D CB 0.121 40.881 40.800 -0.066 0.000 0.981 109 D HN 0.427 nan 8.370 nan 0.000 0.475 110 E N 0.200 120.302 120.200 -0.163 0.000 2.152 110 E HA -0.101 4.538 4.350 0.481 0.000 0.192 110 E C 2.166 178.609 176.600 -0.262 0.000 0.983 110 E CA 0.322 56.639 56.400 -0.138 0.000 0.818 110 E CB 0.256 29.869 29.700 -0.146 0.000 0.758 110 E HN 0.125 nan 8.360 nan 0.000 0.467 111 I N 1.398 121.636 120.570 -0.554 0.000 2.193 111 I HA -0.244 4.215 4.170 0.481 0.000 0.240 111 I C 2.478 178.615 176.117 0.034 0.000 1.084 111 I CA 1.449 62.496 61.300 -0.422 0.000 1.365 111 I CB -1.344 36.336 38.000 -0.534 0.000 1.064 111 I HN 0.219 nan 8.210 nan 0.000 0.410 112 R N 0.839 121.307 120.500 -0.053 0.000 2.148 112 R HA -0.133 4.495 4.340 0.481 0.000 0.227 112 R C 1.504 177.845 176.300 0.069 0.000 1.103 112 R CA 1.412 57.564 56.100 0.088 0.000 0.983 112 R CB -0.547 29.725 30.300 -0.048 0.000 0.874 112 R HN 0.249 nan 8.270 nan 0.000 0.451 113 D N 1.740 122.156 120.400 0.027 0.000 2.084 113 D HA -0.064 4.864 4.640 0.481 0.000 0.196 113 D C 2.055 178.343 176.300 -0.021 0.000 0.985 113 D CA 1.943 55.950 54.000 0.012 0.000 0.826 113 D CB -0.322 40.488 40.800 0.016 0.000 0.978 113 D HN 0.374 nan 8.370 nan 0.000 0.456 114 A N 0.450 123.302 122.820 0.053 0.000 1.972 114 A HA -0.107 4.502 4.320 0.481 0.000 0.219 114 A C 2.450 179.910 177.584 -0.206 0.000 1.169 114 A CA 0.996 52.943 52.037 -0.150 0.000 0.635 114 A CB -0.598 18.522 19.000 0.200 0.000 0.810 114 A HN 0.151 nan 8.150 nan 0.000 0.446 115 V N 0.158 120.114 119.914 0.070 0.000 2.515 115 V HA -0.199 4.210 4.120 0.481 0.000 0.250 115 V C 2.444 178.506 176.094 -0.053 0.000 1.058 115 V CA 1.975 64.297 62.300 0.038 0.000 1.064 115 V CB -0.490 31.286 31.823 -0.077 0.000 0.675 115 V HN 0.470 nan 8.190 nan 0.000 0.461 116 K N 0.024 120.395 120.400 -0.048 0.000 2.031 116 K HA -0.101 4.508 4.320 0.481 0.000 0.205 116 K C 2.254 178.835 176.600 -0.032 0.000 1.049 116 K CA 0.984 57.272 56.287 0.002 0.000 0.939 116 K CB -0.199 32.321 32.500 0.032 0.000 0.717 116 K HN 0.335 nan 8.250 nan 0.000 0.438 117 K N -0.018 120.294 120.400 -0.147 0.000 2.057 117 K HA -0.151 4.457 4.320 0.481 0.000 0.207 117 K C 2.216 178.742 176.600 -0.122 0.000 1.049 117 K CA 1.439 57.615 56.287 -0.186 0.000 0.931 117 K CB -0.098 32.200 32.500 -0.336 0.000 0.714 117 K HN 0.055 nan 8.250 nan 0.000 0.440 118 Y N 0.555 120.860 120.300 0.007 0.000 2.090 118 Y HA -0.092 4.739 4.550 0.468 0.000 0.274 118 Y C 1.085 176.985 175.900 -0.001 0.000 1.110 118 Y CA 0.343 58.438 58.100 -0.008 0.000 1.092 118 Y CB -0.647 37.796 38.460 -0.029 0.000 0.992 118 Y HN -0.038 nan 8.280 nan 0.000 0.479 119 L N 3.704 125.035 121.223 0.180 0.000 2.261 119 L HA 0.360 4.988 4.340 0.481 0.000 0.289 119 L C -2.568 174.380 176.870 0.130 0.000 1.059 119 L CA -1.930 52.984 54.840 0.125 0.000 0.816 119 L CB 0.464 42.588 42.059 0.109 0.000 1.191 119 L HN -0.097 nan 8.230 nan 0.000 0.431 120 P HA 0.169 nan 4.420 nan 0.000 0.281 120 P C -0.601 176.756 177.300 0.095 0.000 1.252 120 P CA -0.232 62.921 63.100 0.089 0.000 0.778 120 P CB 1.105 32.840 31.700 0.059 0.000 0.895 121 L N 2.943 124.224 121.223 0.096 0.000 2.439 121 L HA 0.301 4.929 4.340 0.481 0.000 0.259 121 L C 1.343 178.221 176.870 0.013 0.000 1.129 121 L CA -0.945 53.921 54.840 0.044 0.000 0.803 121 L CB 0.720 42.799 42.059 0.033 0.000 1.161 121 L HN 0.427 nan 8.230 nan 0.000 0.462 122 K N 0.308 120.699 120.400 -0.016 0.000 2.323 122 K HA -0.011 4.597 4.320 0.481 0.000 0.259 122 K C -0.034 176.565 176.600 -0.002 0.000 0.993 122 K CA -0.082 56.198 56.287 -0.011 0.000 0.866 122 K CB -0.159 32.327 32.500 -0.024 0.000 0.997 122 K HN 0.523 nan 8.250 nan 0.000 0.524 123 S N 1.823 117.523 115.700 -0.001 0.000 2.670 123 S HA -0.012 4.746 4.470 0.481 0.000 0.308 123 S C -0.130 174.471 174.600 0.002 0.000 1.232 123 S CA -0.376 57.826 58.200 0.003 0.000 1.126 123 S CB -0.862 62.339 63.200 0.002 0.000 0.897 123 S HN 0.744 nan 8.310 nan 0.000 0.508 124 N N 0.000 118.705 118.700 0.008 0.000 1.763 124 N HA 0.000 5.028 4.740 0.481 0.000 0.220 124 N CA 0.000 53.055 53.050 0.009 0.000 0.885 124 N CB 0.000 38.491 38.487 0.006 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667