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 2r80_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSANDKSNV KAVFAKIGGQ AGDLGGEALE RLFITYPQTK TYFPHFDLSH DATA SEQUENCE GSAQIKGHGK KVAEALVEAA NHIDDIAGAL SKLSDLHAQK LRVDPVNFKL DATA SEQUENCE LGHCFLVVVA VHFPSLLTPE VHASLDKFVL AVGTVLTAKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.034 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 L N 2.623 123.876 121.223 0.051 0.000 2.540 2 L HA 0.301 4.641 4.340 0.000 0.000 0.276 2 L C 1.172 178.069 176.870 0.045 0.000 1.212 2 L CA 0.449 55.327 54.840 0.064 0.000 0.893 2 L CB 0.450 42.569 42.059 0.099 0.000 1.138 2 L HN 0.981 nan 8.230 nan 0.000 0.491 3 S N 2.391 118.114 115.700 0.039 0.000 2.596 3 S HA 0.260 4.730 4.470 0.000 0.000 0.260 3 S C 1.286 175.901 174.600 0.024 0.000 1.336 3 S CA -0.217 57.999 58.200 0.027 0.000 0.993 3 S CB 1.373 64.588 63.200 0.024 0.000 0.923 3 S HN 0.704 nan 8.310 nan 0.000 0.567 4 A N 1.575 124.405 122.820 0.016 0.000 1.948 4 A HA -0.194 4.126 4.320 0.000 0.000 0.220 4 A C 2.104 179.693 177.584 0.008 0.000 1.177 4 A CA 2.262 54.305 52.037 0.010 0.000 0.636 4 A CB -1.627 17.377 19.000 0.006 0.000 0.815 4 A HN 0.954 nan 8.150 nan 0.000 0.449 5 N N -0.100 118.607 118.700 0.011 0.000 2.142 5 N HA -0.135 4.605 4.740 0.000 0.000 0.186 5 N C 1.252 176.770 175.510 0.013 0.000 1.023 5 N CA 1.686 54.742 53.050 0.009 0.000 0.852 5 N CB -0.218 38.276 38.487 0.011 0.000 0.998 5 N HN 0.415 nan 8.380 nan 0.000 0.424 6 D N 0.223 120.638 120.400 0.024 0.000 2.117 6 D HA -0.126 4.514 4.640 0.000 0.000 0.197 6 D C 1.677 177.988 176.300 0.018 0.000 0.987 6 D CA 0.980 55.002 54.000 0.036 0.000 0.829 6 D CB -0.087 40.750 40.800 0.062 0.000 0.961 6 D HN 0.391 nan 8.370 nan 0.000 0.460 7 K N 0.549 120.956 120.400 0.012 0.000 2.026 7 K HA -0.054 4.266 4.320 0.000 0.000 0.208 7 K C 2.361 178.939 176.600 -0.037 0.000 1.048 7 K CA 1.036 57.315 56.287 -0.014 0.000 0.929 7 K CB -0.044 32.456 32.500 -0.000 0.000 0.713 7 K HN -0.071 nan 8.250 nan 0.000 0.439 8 S N 1.175 116.862 115.700 -0.021 0.000 2.382 8 S HA -0.095 4.375 4.470 0.000 0.000 0.228 8 S C 1.600 176.183 174.600 -0.029 0.000 1.027 8 S CA 1.143 59.328 58.200 -0.025 0.000 0.991 8 S CB -0.275 62.916 63.200 -0.016 0.000 0.823 8 S HN 0.285 nan 8.310 nan 0.000 0.469 9 N N 1.317 120.004 118.700 -0.021 0.000 2.120 9 N HA -0.041 4.699 4.740 0.000 0.000 0.188 9 N C 1.740 177.227 175.510 -0.039 0.000 1.024 9 N CA 0.900 53.937 53.050 -0.021 0.000 0.852 9 N CB -0.706 37.782 38.487 0.001 0.000 1.003 9 N HN 0.205 nan 8.380 nan 0.000 0.424 10 V N 1.569 121.444 119.914 -0.066 0.000 2.295 10 V HA -0.198 3.923 4.120 0.000 0.000 0.246 10 V C 2.170 178.251 176.094 -0.021 0.000 1.049 10 V CA 1.515 63.745 62.300 -0.117 0.000 1.024 10 V CB -0.356 31.219 31.823 -0.413 0.000 0.648 10 V HN 0.307 nan 8.190 nan 0.000 0.447 11 K N 0.075 120.441 120.400 -0.056 0.000 2.148 11 K HA -0.071 4.249 4.320 0.000 0.000 0.204 11 K C 2.293 178.888 176.600 -0.008 0.000 1.050 11 K CA 1.300 57.572 56.287 -0.025 0.000 0.942 11 K CB -0.352 32.118 32.500 -0.051 0.000 0.724 11 K HN 0.479 nan 8.250 nan 0.000 0.446 12 A N 1.011 123.811 122.820 -0.032 0.000 1.898 12 A HA -0.112 4.208 4.320 0.000 0.000 0.216 12 A C 2.346 179.880 177.584 -0.084 0.000 1.181 12 A CA 1.277 53.284 52.037 -0.050 0.000 0.620 12 A CB -0.566 18.405 19.000 -0.049 0.000 0.819 12 A HN 0.051 nan 8.150 nan 0.000 0.442 13 V N -1.378 118.472 119.914 -0.106 0.000 2.261 13 V HA -0.229 3.891 4.120 0.000 0.000 0.246 13 V C 2.286 178.204 176.094 -0.294 0.000 1.047 13 V CA 2.129 64.287 62.300 -0.237 0.000 1.015 13 V CB -0.925 30.725 31.823 -0.288 0.000 0.642 13 V HN 0.575 nan 8.190 nan 0.000 0.446 14 F N 0.400 120.277 119.950 -0.122 0.000 2.325 14 F HA 0.061 4.588 4.527 0.000 0.000 0.299 14 F C 2.326 178.069 175.800 -0.094 0.000 1.090 14 F CA 0.982 58.926 58.000 -0.092 0.000 1.392 14 F CB -0.617 38.333 39.000 -0.083 0.000 1.053 14 F HN 0.079 nan 8.300 nan 0.000 0.521 15 A N -0.411 122.438 122.820 0.048 0.000 2.067 15 A HA -0.160 4.160 4.320 0.000 0.000 0.219 15 A C 2.205 179.759 177.584 -0.050 0.000 1.158 15 A CA 1.476 53.511 52.037 -0.002 0.000 0.661 15 A CB -0.487 18.503 19.000 -0.017 0.000 0.801 15 A HN 0.356 nan 8.150 nan 0.000 0.452 16 K N -0.001 120.333 120.400 -0.110 0.000 2.078 16 K HA 0.105 4.425 4.320 0.000 0.000 0.203 16 K C 1.443 177.918 176.600 -0.209 0.000 1.043 16 K CA 1.299 57.489 56.287 -0.162 0.000 0.960 16 K CB -0.135 32.231 32.500 -0.223 0.000 0.761 16 K HN 0.585 nan 8.250 nan 0.000 0.448 17 I N -2.989 117.403 120.570 -0.297 0.000 3.974 17 I HA 0.362 4.532 4.170 0.000 0.000 0.334 17 I C 1.375 177.419 176.117 -0.121 0.000 1.437 17 I CA -0.150 60.950 61.300 -0.333 0.000 1.113 17 I CB 0.596 38.158 38.000 -0.730 0.000 1.063 17 I HN 0.034 nan 8.210 nan 0.000 0.400 18 G N 1.849 110.640 108.800 -0.014 0.000 2.485 18 G HA2 -0.210 3.750 3.960 0.000 0.000 0.221 18 G HA3 -0.210 3.750 3.960 0.000 0.000 0.221 18 G C 1.474 176.424 174.900 0.082 0.000 1.115 18 G CA 0.931 46.102 45.100 0.118 0.000 0.751 18 G HN 0.552 nan 8.290 nan 0.000 0.567 19 G N -0.224 108.597 108.800 0.035 0.000 2.422 19 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 19 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 19 G C 1.668 176.595 174.900 0.044 0.000 1.140 19 G CA 0.635 45.756 45.100 0.035 0.000 0.775 19 G HN 0.533 nan 8.290 nan 0.000 0.545 20 Q N -0.139 119.689 119.800 0.047 0.000 2.319 20 Q HA 0.354 4.694 4.340 0.000 0.000 0.202 20 Q C 2.669 178.719 176.000 0.083 0.000 0.896 20 Q CA 0.254 56.092 55.803 0.057 0.000 0.942 20 Q CB 0.386 29.178 28.738 0.091 0.000 1.083 20 Q HN 0.441 nan 8.270 nan 0.000 0.510 21 A N 1.094 123.985 122.820 0.119 0.000 1.940 21 A HA -0.133 4.187 4.320 0.000 0.000 0.219 21 A C 2.172 179.861 177.584 0.175 0.000 1.176 21 A CA 1.733 53.893 52.037 0.205 0.000 0.631 21 A CB -1.032 18.143 19.000 0.293 0.000 0.814 21 A HN 0.463 nan 8.150 nan 0.000 0.446 22 G N -0.171 108.697 108.800 0.113 0.000 2.459 22 G HA2 -0.295 3.665 3.960 0.000 0.000 0.217 22 G HA3 -0.295 3.665 3.960 0.000 0.000 0.217 22 G C 1.186 176.128 174.900 0.071 0.000 1.183 22 G CA 1.307 46.456 45.100 0.082 0.000 0.776 22 G HN 0.448 nan 8.290 nan 0.000 0.552 23 D N 0.324 120.754 120.400 0.050 0.000 2.123 23 D HA -0.069 4.571 4.640 0.000 0.000 0.196 23 D C 2.645 178.963 176.300 0.030 0.000 0.992 23 D CA 0.423 54.437 54.000 0.023 0.000 0.833 23 D CB -0.270 40.519 40.800 -0.018 0.000 0.954 23 D HN 0.286 nan 8.370 nan 0.000 0.455 24 L N -0.023 121.237 121.223 0.061 0.000 2.083 24 L HA -0.070 4.270 4.340 0.000 0.000 0.209 24 L C 2.485 179.469 176.870 0.189 0.000 1.083 24 L CA 1.329 56.230 54.840 0.102 0.000 0.752 24 L CB -0.789 41.359 42.059 0.149 0.000 0.899 24 L HN 0.112 nan 8.230 nan 0.000 0.433 25 G N -0.135 108.784 108.800 0.198 0.000 2.402 25 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 25 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 25 G C 1.598 176.546 174.900 0.080 0.000 1.162 25 G CA 0.686 45.880 45.100 0.156 0.000 0.777 25 G HN 0.464 nan 8.290 nan 0.000 0.539 26 G N 0.418 109.256 108.800 0.063 0.000 2.440 26 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 26 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 26 G C 1.559 176.478 174.900 0.032 0.000 1.154 26 G CA 1.227 46.354 45.100 0.046 0.000 0.767 26 G HN 0.528 nan 8.290 nan 0.000 0.552 27 E N 0.343 120.568 120.200 0.040 0.000 2.106 27 E HA 0.029 4.379 4.350 0.000 0.000 0.192 27 E C 2.792 179.401 176.600 0.015 0.000 0.984 27 E CA 0.763 57.181 56.400 0.029 0.000 0.806 27 E CB -0.192 29.540 29.700 0.054 0.000 0.750 27 E HN 0.346 nan 8.360 nan 0.000 0.458 28 A N 0.995 123.845 122.820 0.050 0.000 1.902 28 A HA -0.174 4.146 4.320 0.000 0.000 0.217 28 A C 2.095 179.648 177.584 -0.052 0.000 1.181 28 A CA 1.165 53.233 52.037 0.051 0.000 0.623 28 A CB -0.553 18.559 19.000 0.186 0.000 0.818 28 A HN 0.362 nan 8.150 nan 0.000 0.443 29 L N -0.179 120.979 121.223 -0.108 0.000 2.072 29 L HA -0.075 4.265 4.340 0.000 0.000 0.205 29 L C 2.180 178.789 176.870 -0.434 0.000 1.079 29 L CA 2.220 56.857 54.840 -0.338 0.000 0.752 29 L CB -0.599 41.302 42.059 -0.262 0.000 0.906 29 L HN 0.501 nan 8.230 nan 0.000 0.436 30 E N -0.708 119.401 120.200 -0.153 0.000 2.058 30 E HA -0.254 4.096 4.350 0.000 0.000 0.194 30 E C 2.298 178.861 176.600 -0.063 0.000 0.997 30 E CA 1.544 57.916 56.400 -0.046 0.000 0.801 30 E CB -0.110 29.578 29.700 -0.020 0.000 0.746 30 E HN 0.422 nan 8.360 nan 0.000 0.450 31 R N 0.102 120.561 120.500 -0.068 0.000 2.092 31 R HA -0.125 4.215 4.340 0.000 0.000 0.231 31 R C 2.441 178.751 176.300 0.017 0.000 1.119 31 R CA 0.764 56.844 56.100 -0.033 0.000 0.970 31 R CB -0.318 29.969 30.300 -0.022 0.000 0.864 31 R HN 0.132 nan 8.270 nan 0.000 0.440 32 L N 0.098 121.303 121.223 -0.029 0.000 2.012 32 L HA -0.158 4.182 4.340 0.000 0.000 0.210 32 L C 1.724 178.692 176.870 0.164 0.000 1.073 32 L CA 1.787 56.668 54.840 0.068 0.000 0.748 32 L CB -0.320 41.627 42.059 -0.186 0.000 0.891 32 L HN -0.002 nan 8.230 nan 0.000 0.431 33 F N -0.646 119.366 119.950 0.103 0.000 2.259 33 F HA -0.051 4.476 4.527 0.000 0.000 0.298 33 F C 2.336 178.187 175.800 0.085 0.000 1.088 33 F CA 0.956 59.013 58.000 0.095 0.000 1.358 33 F CB -0.705 38.330 39.000 0.059 0.000 1.040 33 F HN 0.060 nan 8.300 nan 0.000 0.505 34 I N -1.176 119.513 120.570 0.197 0.000 2.480 34 I HA -0.155 4.015 4.170 0.000 0.000 0.251 34 I C 2.017 178.138 176.117 0.007 0.000 1.124 34 I CA 1.079 62.432 61.300 0.089 0.000 1.444 34 I CB -0.446 37.536 38.000 -0.030 0.000 1.098 34 I HN 0.001 nan 8.210 nan 0.000 0.428 35 T N -0.563 113.949 114.554 -0.071 0.000 2.978 35 T HA -0.025 4.326 4.350 0.000 0.000 0.262 35 T C -0.048 174.351 174.700 -0.503 0.000 1.063 35 T CA 1.048 62.937 62.100 -0.351 0.000 1.140 35 T CB -0.078 68.473 68.868 -0.528 0.000 0.886 35 T HN 0.164 nan 8.240 nan 0.000 0.470 36 Y N 0.297 120.662 120.300 0.108 0.000 2.662 36 Y HA 0.349 4.899 4.550 0.000 0.000 0.358 36 Y C -2.279 173.716 175.900 0.158 0.000 1.041 36 Y CA -2.627 55.543 58.100 0.116 0.000 1.184 36 Y CB 1.116 39.641 38.460 0.108 0.000 1.114 36 Y HN 0.050 nan 8.280 nan 0.000 0.650 37 P HA -0.242 nan 4.420 nan 0.000 0.221 37 P C 1.615 179.032 177.300 0.195 0.000 1.145 37 P CA 1.400 64.620 63.100 0.200 0.000 0.795 37 P CB 0.324 32.099 31.700 0.125 0.000 0.775 38 Q N 0.098 120.018 119.800 0.199 0.000 2.234 38 Q HA -0.156 4.184 4.340 0.000 0.000 0.206 38 Q C 1.439 177.579 176.000 0.233 0.000 0.980 38 Q CA 2.415 58.321 55.803 0.172 0.000 0.869 38 Q CB -1.969 26.863 28.738 0.157 0.000 0.912 38 Q HN 0.319 nan 8.270 nan 0.000 0.436 39 T N -1.282 113.472 114.554 0.333 0.000 3.007 39 T HA -0.005 4.345 4.350 0.000 0.000 0.270 39 T C 1.561 176.578 174.700 0.529 0.000 1.107 39 T CA 0.922 63.306 62.100 0.473 0.000 1.118 39 T CB -0.064 69.072 68.868 0.448 0.000 0.889 39 T HN 0.362 nan 8.240 nan 0.000 0.506 40 K N 1.406 121.980 120.400 0.291 0.000 2.362 40 K HA -0.045 4.275 4.320 0.000 0.000 0.200 40 K C 2.443 179.083 176.600 0.067 0.000 1.046 40 K CA 1.515 57.804 56.287 0.002 0.000 0.952 40 K CB -0.385 32.024 32.500 -0.151 0.000 0.753 40 K HN 0.671 nan 8.250 nan 0.000 0.466 41 T N -2.277 112.320 114.554 0.071 0.000 3.118 41 T HA -0.073 4.277 4.350 0.000 0.000 0.260 41 T C 1.348 175.952 174.700 -0.161 0.000 1.139 41 T CA 0.497 62.561 62.100 -0.060 0.000 1.085 41 T CB -0.243 68.552 68.868 -0.122 0.000 0.934 41 T HN 0.153 nan 8.240 nan 0.000 0.518 42 Y N 0.120 120.420 120.300 0.000 0.000 2.546 42 Y HA 0.391 4.941 4.550 0.000 0.000 0.287 42 Y C 0.487 176.105 175.900 -0.470 0.000 1.158 42 Y CA -0.452 57.512 58.100 -0.226 0.000 1.307 42 Y CB 0.069 38.352 38.460 -0.295 0.000 1.036 42 Y HN 0.285 nan 8.280 nan 0.000 0.532 43 F N 0.251 120.169 119.950 -0.054 0.000 2.761 43 F HA 0.322 4.849 4.527 0.000 0.000 0.367 43 F C -1.782 173.924 175.800 -0.157 0.000 1.386 43 F CA -1.848 55.969 58.000 -0.304 0.000 1.177 43 F CB 0.627 39.219 39.000 -0.681 0.000 1.092 43 F HN -0.105 nan 8.300 nan 0.000 0.517 44 P HA -0.155 nan 4.420 nan 0.000 0.233 44 P C 0.980 178.398 177.300 0.197 0.000 1.167 44 P CA 1.372 64.545 63.100 0.121 0.000 0.770 44 P CB -0.144 31.599 31.700 0.071 0.000 0.837 45 H N -2.580 116.551 119.070 0.101 0.000 2.539 45 H HA 0.261 4.817 4.556 0.000 0.000 0.269 45 H C 0.231 175.780 175.328 0.368 0.000 0.980 45 H CA -0.720 55.436 56.048 0.179 0.000 1.152 45 H CB -1.047 28.808 29.762 0.154 0.000 1.407 45 H HN 0.115 nan 8.280 nan 0.000 0.564 46 F N 1.392 121.194 119.950 -0.246 0.000 2.432 46 F HA 0.174 4.701 4.527 0.000 0.000 0.329 46 F C 0.465 176.208 175.800 -0.095 0.000 1.076 46 F CA -1.443 56.446 58.000 -0.184 0.000 1.018 46 F CB 1.478 40.363 39.000 -0.191 0.000 1.201 46 F HN -0.017 nan 8.300 nan 0.000 0.489 47 D N 2.971 123.407 120.400 0.060 0.000 2.344 47 D HA 0.131 4.772 4.640 0.000 0.000 0.253 47 D C 0.066 176.393 176.300 0.046 0.000 1.255 47 D CA 0.305 54.318 54.000 0.022 0.000 0.894 47 D CB 0.489 41.275 40.800 -0.022 0.000 1.067 47 D HN 0.419 nan 8.370 nan 0.000 0.492 48 L N 2.867 124.098 121.223 0.013 0.000 2.741 48 L HA 0.119 4.459 4.340 0.000 0.000 0.237 48 L C 0.875 177.750 176.870 0.009 0.000 1.178 48 L CA -0.393 54.432 54.840 -0.026 0.000 0.973 48 L CB -0.283 41.662 42.059 -0.191 0.000 1.255 48 L HN 0.338 nan 8.230 nan 0.000 0.498 49 S N -1.439 114.261 115.700 0.000 0.000 2.568 49 S HA 0.073 4.543 4.470 0.000 0.000 0.282 49 S C 0.118 174.764 174.600 0.077 0.000 1.338 49 S CA -0.350 57.832 58.200 -0.030 0.000 1.045 49 S CB 0.112 63.291 63.200 -0.036 0.000 0.873 49 S HN 0.315 nan 8.310 nan 0.000 0.516 50 H N 0.991 120.080 119.070 0.032 0.000 2.848 50 H HA 0.431 4.987 4.556 0.000 0.000 0.341 50 H C 1.628 176.978 175.328 0.036 0.000 1.060 50 H CA 0.271 56.347 56.048 0.045 0.000 1.444 50 H CB 0.495 30.281 29.762 0.040 0.000 1.446 50 H HN 1.093 nan 8.280 nan 0.000 0.583 51 G N 2.010 110.915 108.800 0.175 0.000 2.213 51 G HA2 -0.364 3.596 3.960 0.000 0.000 0.236 51 G HA3 -0.364 3.596 3.960 0.000 0.000 0.236 51 G C 0.536 175.481 174.900 0.075 0.000 0.991 51 G CA 0.097 45.256 45.100 0.099 0.000 0.629 51 G HN 0.810 nan 8.290 nan 0.000 0.517 52 S N 0.703 116.454 115.700 0.084 0.000 2.552 52 S HA 0.543 5.014 4.470 0.000 0.000 0.289 52 S C 1.831 176.450 174.600 0.032 0.000 1.304 52 S CA 0.693 58.923 58.200 0.049 0.000 1.063 52 S CB 1.448 64.679 63.200 0.050 0.000 0.848 52 S HN 1.816 nan 8.310 nan 0.000 0.499 53 A N 3.559 126.380 122.820 0.002 0.000 2.019 53 A HA -0.084 4.236 4.320 0.000 0.000 0.219 53 A C 2.284 179.846 177.584 -0.037 0.000 1.164 53 A CA 1.499 53.530 52.037 -0.009 0.000 0.644 53 A CB -0.674 18.315 19.000 -0.019 0.000 0.805 53 A HN 0.962 nan 8.150 nan 0.000 0.449 54 Q N -0.700 119.042 119.800 -0.098 0.000 2.123 54 Q HA -0.014 4.326 4.340 0.000 0.000 0.199 54 Q C 1.929 177.877 176.000 -0.087 0.000 0.966 54 Q CA 1.178 56.831 55.803 -0.250 0.000 0.845 54 Q CB -0.213 28.188 28.738 -0.561 0.000 0.907 54 Q HN 0.746 nan 8.270 nan 0.000 0.439 55 I N 0.744 121.364 120.570 0.083 0.000 2.252 55 I HA -0.282 3.888 4.170 0.000 0.000 0.245 55 I C 2.194 178.413 176.117 0.171 0.000 1.102 55 I CA 1.183 62.626 61.300 0.238 0.000 1.385 55 I CB -0.158 37.995 38.000 0.255 0.000 1.064 55 I HN 0.117 nan 8.210 nan 0.000 0.414 56 K N 0.671 121.131 120.400 0.100 0.000 2.057 56 K HA -0.080 4.241 4.320 0.000 0.000 0.206 56 K C 2.194 178.838 176.600 0.073 0.000 1.050 56 K CA 1.416 57.748 56.287 0.074 0.000 0.935 56 K CB -0.475 32.054 32.500 0.049 0.000 0.715 56 K HN 0.417 nan 8.250 nan 0.000 0.439 57 G N 0.527 109.367 108.800 0.066 0.000 2.418 57 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 57 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 57 G C 1.364 176.339 174.900 0.124 0.000 1.158 57 G CA 1.256 46.398 45.100 0.069 0.000 0.771 57 G HN 0.355 nan 8.290 nan 0.000 0.545 58 H N 0.518 119.654 119.070 0.111 0.000 2.363 58 H HA 0.075 4.631 4.556 0.000 0.000 0.301 58 H C 2.719 178.135 175.328 0.146 0.000 1.074 58 H CA 1.741 57.911 56.048 0.204 0.000 1.354 58 H CB -0.544 29.477 29.762 0.432 0.000 1.397 58 H HN 0.223 nan 8.280 nan 0.000 0.516 59 G N 0.461 109.298 108.800 0.062 0.000 2.442 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 59 G C 1.712 176.599 174.900 -0.021 0.000 1.141 59 G CA 0.917 46.010 45.100 -0.011 0.000 0.763 59 G HN 0.442 nan 8.290 nan 0.000 0.554 60 K N 0.540 120.946 120.400 0.008 0.000 2.063 60 K HA -0.089 4.231 4.320 0.000 0.000 0.208 60 K C 2.472 179.065 176.600 -0.011 0.000 1.048 60 K CA 1.386 57.684 56.287 0.017 0.000 0.928 60 K CB -0.149 32.370 32.500 0.032 0.000 0.713 60 K HN 0.231 nan 8.250 nan 0.000 0.442 61 K N 0.107 120.477 120.400 -0.051 0.000 2.097 61 K HA -0.095 4.225 4.320 0.000 0.000 0.206 61 K C 1.996 178.535 176.600 -0.101 0.000 1.049 61 K CA 1.300 57.547 56.287 -0.066 0.000 0.933 61 K CB -0.023 32.440 32.500 -0.062 0.000 0.717 61 K HN 0.000 nan 8.250 nan 0.000 0.442 62 V N 1.492 121.301 119.914 -0.175 0.000 2.343 62 V HA -0.258 3.862 4.120 0.000 0.000 0.247 62 V C 2.364 178.397 176.094 -0.101 0.000 1.051 62 V CA 2.115 64.333 62.300 -0.137 0.000 1.036 62 V CB -0.637 31.098 31.823 -0.147 0.000 0.654 62 V HN 0.359 nan 8.190 nan 0.000 0.451 63 A N -0.481 122.306 122.820 -0.055 0.000 1.968 63 A HA -0.184 4.136 4.320 0.000 0.000 0.217 63 A C 2.135 179.724 177.584 0.009 0.000 1.169 63 A CA 1.514 53.546 52.037 -0.007 0.000 0.638 63 A CB -0.397 18.666 19.000 0.104 0.000 0.812 63 A HN 0.622 nan 8.150 nan 0.000 0.446 64 E N -0.077 120.124 120.200 0.002 0.000 2.150 64 E HA -0.067 4.283 4.350 0.000 0.000 0.193 64 E C 2.200 178.784 176.600 -0.026 0.000 0.985 64 E CA 0.810 57.212 56.400 0.002 0.000 0.814 64 E CB -0.237 29.470 29.700 0.012 0.000 0.752 64 E HN 0.632 nan 8.360 nan 0.000 0.466 65 A N 1.124 123.918 122.820 -0.043 0.000 1.898 65 A HA -0.120 4.200 4.320 0.000 0.000 0.216 65 A C 2.160 179.687 177.584 -0.095 0.000 1.181 65 A CA 0.831 52.834 52.037 -0.057 0.000 0.620 65 A CB -0.521 18.447 19.000 -0.053 0.000 0.819 65 A HN 0.125 nan 8.150 nan 0.000 0.442 66 L N -0.447 120.696 121.223 -0.132 0.000 2.079 66 L HA -0.171 4.169 4.340 0.000 0.000 0.210 66 L C 2.473 179.160 176.870 -0.305 0.000 1.081 66 L CA 1.078 55.815 54.840 -0.172 0.000 0.752 66 L CB -0.617 41.336 42.059 -0.177 0.000 0.896 66 L HN 0.243 nan 8.230 nan 0.000 0.433 67 V N -0.246 119.495 119.914 -0.289 0.000 2.427 67 V HA -0.252 3.868 4.120 0.000 0.000 0.248 67 V C 2.480 178.466 176.094 -0.180 0.000 1.051 67 V CA 1.837 63.933 62.300 -0.340 0.000 1.048 67 V CB -0.362 31.409 31.823 -0.088 0.000 0.666 67 V HN 0.418 nan 8.190 nan 0.000 0.456 68 E N 0.860 121.022 120.200 -0.063 0.000 2.077 68 E HA -0.189 4.161 4.350 0.000 0.000 0.193 68 E C 2.152 178.808 176.600 0.094 0.000 0.989 68 E CA 1.640 58.072 56.400 0.054 0.000 0.800 68 E CB -0.456 29.270 29.700 0.042 0.000 0.746 68 E HN 0.514 nan 8.360 nan 0.000 0.452 69 A N 0.744 123.580 122.820 0.028 0.000 1.902 69 A HA -0.089 4.231 4.320 0.000 0.000 0.217 69 A C 2.439 180.107 177.584 0.141 0.000 1.181 69 A CA 2.065 54.160 52.037 0.096 0.000 0.623 69 A CB -1.039 17.988 19.000 0.045 0.000 0.818 69 A HN 0.399 nan 8.150 nan 0.000 0.443 70 A N 0.114 122.914 122.820 -0.034 0.000 1.933 70 A HA -0.185 4.136 4.320 0.000 0.000 0.218 70 A C 1.861 179.339 177.584 -0.177 0.000 1.175 70 A CA 1.788 53.667 52.037 -0.262 0.000 0.628 70 A CB -0.567 18.034 19.000 -0.665 0.000 0.814 70 A HN 0.527 nan 8.150 nan 0.000 0.444 71 N N -0.361 118.234 118.700 -0.175 0.000 2.396 71 N HA -0.049 4.692 4.740 0.000 0.000 0.180 71 N C 0.096 175.311 175.510 -0.492 0.000 1.028 71 N CA 0.834 53.701 53.050 -0.304 0.000 0.893 71 N CB -0.145 38.143 38.487 -0.331 0.000 0.967 71 N HN 0.629 nan 8.380 nan 0.000 0.440 72 H N -0.434 118.617 119.070 -0.031 0.000 2.551 72 H HA 0.222 4.778 4.556 0.000 0.000 0.238 72 H C 0.983 176.313 175.328 0.003 0.000 1.345 72 H CA -0.209 55.830 56.048 -0.015 0.000 1.105 72 H CB 0.301 30.052 29.762 -0.017 0.000 1.805 72 H HN 0.082 nan 8.280 nan 0.000 0.553 73 I N 0.377 120.984 120.570 0.061 0.000 2.916 73 I HA -0.175 3.995 4.170 0.000 0.000 0.267 73 I C 0.928 177.089 176.117 0.073 0.000 1.263 73 I CA 1.034 62.383 61.300 0.083 0.000 1.471 73 I CB 0.268 38.290 38.000 0.037 0.000 1.089 73 I HN 0.172 nan 8.210 nan 0.000 0.468 74 D N 0.237 120.671 120.400 0.057 0.000 2.348 74 D HA -0.026 4.614 4.640 0.000 0.000 0.211 74 D C 0.116 176.440 176.300 0.040 0.000 0.998 74 D CA 0.705 54.731 54.000 0.043 0.000 0.873 74 D CB 0.145 40.964 40.800 0.032 0.000 0.925 74 D HN 0.299 nan 8.370 nan 0.000 0.524 75 D N -0.010 120.420 120.400 0.051 0.000 2.517 75 D HA 0.179 4.819 4.640 0.000 0.000 0.263 75 D C 0.841 177.154 176.300 0.021 0.000 1.233 75 D CA -0.289 53.727 54.000 0.027 0.000 0.849 75 D CB 0.055 40.864 40.800 0.016 0.000 1.261 75 D HN -0.150 nan 8.370 nan 0.000 0.516 76 I N 1.096 121.675 120.570 0.015 0.000 2.439 76 I HA -0.070 4.100 4.170 0.000 0.000 0.251 76 I C 2.420 178.509 176.117 -0.046 0.000 1.139 76 I CA 0.865 62.160 61.300 -0.007 0.000 1.438 76 I CB 0.018 38.004 38.000 -0.022 0.000 1.085 76 I HN 0.380 nan 8.210 nan 0.000 0.427 77 A N 1.180 123.971 122.820 -0.048 0.000 1.865 77 A HA -0.178 4.142 4.320 0.000 0.000 0.217 77 A C 2.475 180.026 177.584 -0.056 0.000 1.191 77 A CA 2.108 54.109 52.037 -0.059 0.000 0.623 77 A CB -1.566 17.403 19.000 -0.052 0.000 0.826 77 A HN 0.434 nan 8.150 nan 0.000 0.444 78 G N -0.544 108.227 108.800 -0.048 0.000 2.476 78 G HA2 -0.077 3.884 3.960 0.000 0.000 0.218 78 G HA3 -0.077 3.884 3.960 0.000 0.000 0.218 78 G C 1.783 176.635 174.900 -0.079 0.000 1.164 78 G CA 1.811 46.877 45.100 -0.058 0.000 0.768 78 G HN 0.931 nan 8.290 nan 0.000 0.560 79 A N 0.086 122.855 122.820 -0.085 0.000 1.940 79 A HA 0.160 4.480 4.320 0.000 0.000 0.219 79 A C 1.904 179.440 177.584 -0.081 0.000 1.176 79 A CA 1.097 53.066 52.037 -0.113 0.000 0.631 79 A CB -0.212 18.743 19.000 -0.075 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.446 80 L N 0.432 121.615 121.223 -0.066 0.000 3.154 80 L HA 0.113 4.453 4.340 0.000 0.000 0.266 80 L C 1.820 178.662 176.870 -0.047 0.000 1.300 80 L CA 0.425 55.231 54.840 -0.056 0.000 1.028 80 L CB 0.093 42.106 42.059 -0.076 0.000 1.412 80 L HN 0.486 nan 8.230 nan 0.000 0.564 81 S N 0.778 116.451 115.700 -0.045 0.000 2.343 81 S HA -0.247 4.223 4.470 0.000 0.000 0.219 81 S C 1.925 176.511 174.600 -0.024 0.000 1.033 81 S CA 1.464 59.640 58.200 -0.040 0.000 1.014 81 S CB -0.244 62.932 63.200 -0.040 0.000 0.915 81 S HN 0.642 nan 8.310 nan 0.000 0.435 82 K N 1.536 121.929 120.400 -0.012 0.000 2.097 82 K HA 0.023 4.343 4.320 0.000 0.000 0.206 82 K C 2.266 178.883 176.600 0.028 0.000 1.049 82 K CA 1.428 57.717 56.287 0.003 0.000 0.933 82 K CB -0.729 31.775 32.500 0.007 0.000 0.717 82 K HN 0.399 nan 8.250 nan 0.000 0.442 83 L N 1.542 122.794 121.223 0.049 0.000 2.201 83 L HA -0.111 4.229 4.340 0.000 0.000 0.212 83 L C 2.373 179.356 176.870 0.189 0.000 1.105 83 L CA 0.918 55.841 54.840 0.139 0.000 0.775 83 L CB -0.291 41.839 42.059 0.119 0.000 0.913 83 L HN 0.277 nan 8.230 nan 0.000 0.440 84 S N -0.377 115.352 115.700 0.047 0.000 2.345 84 S HA -0.153 4.317 4.470 0.000 0.000 0.219 84 S C 1.490 176.078 174.600 -0.020 0.000 1.031 84 S CA 1.168 59.357 58.200 -0.017 0.000 0.984 84 S CB -0.189 62.961 63.200 -0.084 0.000 0.874 84 S HN 0.443 nan 8.310 nan 0.000 0.451 85 D N 1.415 121.802 120.400 -0.023 0.000 2.182 85 D HA -0.086 4.554 4.640 0.000 0.000 0.201 85 D C 1.860 178.151 176.300 -0.015 0.000 0.986 85 D CA 0.522 54.504 54.000 -0.030 0.000 0.847 85 D CB -0.421 40.364 40.800 -0.025 0.000 0.942 85 D HN 0.204 nan 8.370 nan 0.000 0.467 86 L N 0.477 121.705 121.223 0.008 0.000 2.017 86 L HA -0.176 4.164 4.340 0.000 0.000 0.208 86 L C 1.967 178.793 176.870 -0.073 0.000 1.073 86 L CA 1.990 56.806 54.840 -0.040 0.000 0.745 86 L CB -0.640 41.383 42.059 -0.059 0.000 0.894 86 L HN 0.014 nan 8.230 nan 0.000 0.432 87 H N -1.295 117.777 119.070 0.003 0.000 2.403 87 H HA 0.192 4.748 4.556 0.000 0.000 0.298 87 H C 1.996 177.335 175.328 0.019 0.000 1.059 87 H CA 1.292 57.371 56.048 0.052 0.000 1.363 87 H CB -0.050 29.801 29.762 0.149 0.000 1.410 87 H HN 0.481 nan 8.280 nan 0.000 0.528 88 A N 0.054 122.863 122.820 -0.019 0.000 1.901 88 A HA -0.033 4.287 4.320 0.000 0.000 0.210 88 A C 1.999 179.571 177.584 -0.021 0.000 1.208 88 A CA 0.543 52.442 52.037 -0.231 0.000 0.644 88 A CB 0.138 18.673 19.000 -0.776 0.000 0.863 88 A HN 0.187 nan 8.150 nan 0.000 0.454 89 Q N 0.288 120.069 119.800 -0.031 0.000 2.089 89 Q HA -0.010 4.331 4.340 0.000 0.000 0.195 89 Q C 1.868 177.883 176.000 0.026 0.000 0.963 89 Q CA 1.358 57.169 55.803 0.013 0.000 0.834 89 Q CB -0.260 28.472 28.738 -0.011 0.000 0.906 89 Q HN 0.641 nan 8.270 nan 0.000 0.452 90 K N 0.270 120.672 120.400 0.003 0.000 2.044 90 K HA 0.080 4.400 4.320 0.000 0.000 0.204 90 K C 2.209 178.808 176.600 -0.003 0.000 1.045 90 K CA 0.660 56.940 56.287 -0.010 0.000 0.951 90 K CB 0.053 32.531 32.500 -0.036 0.000 0.738 90 K HN 0.089 nan 8.250 nan 0.000 0.443 91 L N 0.538 121.759 121.223 -0.003 0.000 2.446 91 L HA 0.097 4.437 4.340 0.000 0.000 0.219 91 L C 0.028 176.980 176.870 0.136 0.000 1.116 91 L CA -0.082 54.770 54.840 0.020 0.000 0.844 91 L CB -0.067 41.955 42.059 -0.062 0.000 0.970 91 L HN 0.136 nan 8.230 nan 0.000 0.457 92 R N 0.193 120.800 120.500 0.179 0.000 3.322 92 R HA -0.131 4.209 4.340 0.000 0.000 0.253 92 R C -0.551 175.961 176.300 0.355 0.000 0.987 92 R CA 0.194 56.462 56.100 0.281 0.000 0.666 92 R CB -2.886 27.526 30.300 0.187 0.000 1.072 92 R HN 0.094 nan 8.270 nan 0.000 0.447 93 V N 1.404 121.529 119.914 0.351 0.000 2.585 93 V HA -0.011 4.109 4.120 0.000 0.000 0.296 93 V C 1.332 177.631 176.094 0.342 0.000 1.035 93 V CA -0.277 62.151 62.300 0.213 0.000 1.084 93 V CB 1.062 32.921 31.823 0.060 0.000 0.953 93 V HN 0.190 nan 8.190 nan 0.000 0.483 94 D N 7.456 128.011 120.400 0.258 0.000 2.493 94 D HA 0.047 4.688 4.640 0.000 0.000 0.240 94 D C -1.442 175.006 176.300 0.247 0.000 1.142 94 D CA -1.481 52.633 54.000 0.190 0.000 0.872 94 D CB 1.825 42.731 40.800 0.177 0.000 1.173 94 D HN 0.254 nan 8.370 nan 0.000 0.467 95 P HA -0.134 nan 4.420 nan 0.000 0.222 95 P C 1.522 178.981 177.300 0.265 0.000 1.147 95 P CA 0.709 64.004 63.100 0.324 0.000 0.790 95 P CB -0.057 31.743 31.700 0.168 0.000 0.780 96 V N -2.724 117.275 119.914 0.140 0.000 2.720 96 V HA -0.156 3.965 4.120 0.000 0.000 0.256 96 V C 1.795 177.913 176.094 0.041 0.000 1.082 96 V CA 1.809 64.155 62.300 0.077 0.000 1.101 96 V CB -1.527 30.319 31.823 0.038 0.000 0.693 96 V HN 0.020 nan 8.190 nan 0.000 0.479 97 N N 0.313 119.028 118.700 0.024 0.000 2.409 97 N HA 0.056 4.796 4.740 0.000 0.000 0.179 97 N C 1.473 176.855 175.510 -0.214 0.000 1.032 97 N CA 1.358 54.325 53.050 -0.138 0.000 0.898 97 N CB -0.396 37.954 38.487 -0.227 0.000 0.971 97 N HN 0.626 nan 8.380 nan 0.000 0.441 98 F N 1.660 121.573 119.950 -0.061 0.000 2.186 98 F HA -0.015 4.513 4.527 0.000 0.000 0.299 98 F C 2.240 178.009 175.800 -0.052 0.000 1.090 98 F CA 0.925 58.886 58.000 -0.066 0.000 1.307 98 F CB 0.008 38.965 39.000 -0.071 0.000 1.019 98 F HN -0.066 nan 8.300 nan 0.000 0.489 99 K N 0.257 120.723 120.400 0.110 0.000 2.148 99 K HA -0.093 4.227 4.320 0.000 0.000 0.204 99 K C 1.974 178.578 176.600 0.006 0.000 1.050 99 K CA 0.981 57.303 56.287 0.058 0.000 0.942 99 K CB -0.292 32.229 32.500 0.036 0.000 0.724 99 K HN 0.322 nan 8.250 nan 0.000 0.446 100 L N 0.432 121.585 121.223 -0.118 0.000 2.027 100 L HA -0.178 4.162 4.340 0.000 0.000 0.206 100 L C 2.403 179.232 176.870 -0.069 0.000 1.074 100 L CA 0.591 55.269 54.840 -0.270 0.000 0.745 100 L CB -0.462 41.226 42.059 -0.619 0.000 0.898 100 L HN 0.146 nan 8.230 nan 0.000 0.433 101 L N 0.485 121.665 121.223 -0.071 0.000 2.093 101 L HA -0.042 4.298 4.340 0.000 0.000 0.208 101 L C 2.343 179.261 176.870 0.081 0.000 1.085 101 L CA 1.997 56.829 54.840 -0.014 0.000 0.755 101 L CB -1.036 40.968 42.059 -0.092 0.000 0.904 101 L HN 0.130 nan 8.230 nan 0.000 0.435 102 G N -1.916 106.943 108.800 0.098 0.000 2.422 102 G HA2 -0.371 3.590 3.960 0.000 0.000 0.218 102 G HA3 -0.371 3.590 3.960 0.000 0.000 0.218 102 G C 1.544 176.576 174.900 0.221 0.000 1.146 102 G CA 0.995 46.191 45.100 0.161 0.000 0.769 102 G HN 0.628 nan 8.290 nan 0.000 0.547 103 H N -0.099 119.033 119.070 0.104 0.000 2.321 103 H HA -0.093 4.463 4.556 0.000 0.000 0.300 103 H C 2.466 177.862 175.328 0.114 0.000 1.087 103 H CA 1.900 58.012 56.048 0.107 0.000 1.319 103 H CB -0.611 29.208 29.762 0.095 0.000 1.379 103 H HN 0.241 nan 8.280 nan 0.000 0.501 104 C N 0.039 119.358 119.300 0.033 0.000 2.403 104 C HA -0.152 4.308 4.460 0.000 0.000 0.277 104 C C 2.636 177.639 174.990 0.022 0.000 1.248 104 C CA 1.141 60.158 59.018 -0.002 0.000 1.762 104 C CB -1.623 26.174 27.740 0.096 0.000 2.014 104 C HN 0.663 nan 8.230 nan 0.000 0.486 105 F N 1.233 121.164 119.950 -0.032 0.000 2.134 105 F HA -0.080 4.447 4.527 0.000 0.000 0.299 105 F C 2.093 177.875 175.800 -0.031 0.000 1.097 105 F CA 1.446 59.446 58.000 -0.000 0.000 1.264 105 F CB -0.476 38.560 39.000 0.060 0.000 1.001 105 F HN 0.132 nan 8.300 nan 0.000 0.479 106 L N -1.087 120.090 121.223 -0.077 0.000 2.046 106 L HA -0.214 4.127 4.340 0.000 0.000 0.208 106 L C 2.376 179.072 176.870 -0.290 0.000 1.077 106 L CA 0.873 55.584 54.840 -0.215 0.000 0.747 106 L CB -0.906 41.050 42.059 -0.172 0.000 0.896 106 L HN -0.030 nan 8.230 nan 0.000 0.432 107 V N 0.080 119.809 119.914 -0.308 0.000 2.287 107 V HA -0.268 3.852 4.120 0.000 0.000 0.248 107 V C 2.584 178.550 176.094 -0.214 0.000 1.053 107 V CA 1.956 64.094 62.300 -0.271 0.000 1.027 107 V CB -0.507 31.145 31.823 -0.285 0.000 0.646 107 V HN 0.459 nan 8.190 nan 0.000 0.447 108 V N -1.490 118.309 119.914 -0.192 0.000 2.332 108 V HA -0.202 3.918 4.120 0.000 0.000 0.248 108 V C 2.230 178.252 176.094 -0.119 0.000 1.055 108 V CA 2.207 64.432 62.300 -0.125 0.000 1.038 108 V CB -1.093 30.695 31.823 -0.058 0.000 0.651 108 V HN 0.290 nan 8.190 nan 0.000 0.450 109 V N 1.307 121.061 119.914 -0.266 0.000 2.332 109 V HA -0.224 3.896 4.120 0.000 0.000 0.248 109 V C 3.159 179.212 176.094 -0.068 0.000 1.055 109 V CA 2.410 64.627 62.300 -0.139 0.000 1.038 109 V CB -1.495 30.144 31.823 -0.307 0.000 0.651 109 V HN 0.705 nan 8.190 nan 0.000 0.450 110 A N -0.485 122.244 122.820 -0.152 0.000 1.933 110 A HA -0.146 4.174 4.320 0.000 0.000 0.218 110 A C 2.401 179.877 177.584 -0.180 0.000 1.175 110 A CA 1.934 53.887 52.037 -0.139 0.000 0.628 110 A CB -0.618 18.288 19.000 -0.157 0.000 0.814 110 A HN 0.335 nan 8.150 nan 0.000 0.444 111 V N -0.462 119.298 119.914 -0.257 0.000 2.343 111 V HA -0.218 3.902 4.120 0.000 0.000 0.247 111 V C 2.282 178.044 176.094 -0.553 0.000 1.051 111 V CA 2.084 64.136 62.300 -0.412 0.000 1.036 111 V CB -0.822 30.680 31.823 -0.534 0.000 0.654 111 V HN 0.685 nan 8.190 nan 0.000 0.451 112 H N -2.574 116.255 119.070 -0.402 0.000 2.582 112 H HA 0.228 4.784 4.556 0.000 0.000 0.269 112 H C 0.274 174.988 175.328 -1.023 0.000 0.962 112 H CA 0.516 56.098 56.048 -0.777 0.000 1.230 112 H CB 0.525 29.625 29.762 -1.103 0.000 1.445 112 H HN 0.461 nan 8.280 nan 0.000 0.528 113 F N 1.323 121.260 119.950 -0.022 0.000 2.566 113 F HA 0.254 4.782 4.527 0.000 0.000 0.347 113 F C -1.807 173.950 175.800 -0.070 0.000 1.515 113 F CA -1.673 56.296 58.000 -0.051 0.000 1.103 113 F CB 1.371 40.325 39.000 -0.076 0.000 1.385 113 F HN -0.069 nan 8.300 nan 0.000 0.560 114 P HA -0.140 nan 4.420 nan 0.000 0.216 114 P C 1.449 178.762 177.300 0.023 0.000 1.150 114 P CA 1.323 64.423 63.100 -0.001 0.000 0.837 114 P CB 0.376 32.054 31.700 -0.035 0.000 0.786 115 S N -0.612 115.111 115.700 0.039 0.000 2.489 115 S HA 0.034 4.505 4.470 0.000 0.000 0.228 115 S C 1.767 176.384 174.600 0.029 0.000 0.995 115 S CA 0.051 58.268 58.200 0.029 0.000 0.934 115 S CB -0.858 62.359 63.200 0.028 0.000 0.771 115 S HN 0.124 nan 8.310 nan 0.000 0.522 116 L N 0.708 121.957 121.223 0.044 0.000 2.109 116 L HA 0.181 4.521 4.340 0.000 0.000 0.207 116 L C 0.827 177.697 176.870 -0.000 0.000 1.086 116 L CA 1.000 55.843 54.840 0.005 0.000 0.760 116 L CB 0.004 42.049 42.059 -0.023 0.000 0.910 116 L HN 0.222 nan 8.230 nan 0.000 0.437 117 L N 2.034 123.265 121.223 0.013 0.000 2.480 117 L HA 0.159 4.499 4.340 0.000 0.000 0.243 117 L C 0.670 177.567 176.870 0.044 0.000 1.315 117 L CA -0.019 54.827 54.840 0.009 0.000 1.231 117 L CB -0.438 41.603 42.059 -0.030 0.000 1.444 117 L HN 0.270 nan 8.230 nan 0.000 0.409 118 T N -0.282 114.299 114.554 0.045 0.000 2.748 118 T HA 0.219 4.569 4.350 0.000 0.000 0.304 118 T C -1.512 173.244 174.700 0.093 0.000 1.041 118 T CA -1.150 60.982 62.100 0.054 0.000 1.033 118 T CB 0.410 69.298 68.868 0.034 0.000 0.995 118 T HN 0.212 nan 8.240 nan 0.000 0.536 119 P HA -0.093 nan 4.420 nan 0.000 0.215 119 P C 1.564 178.890 177.300 0.042 0.000 1.153 119 P CA 1.056 64.188 63.100 0.055 0.000 0.853 119 P CB 0.030 31.736 31.700 0.011 0.000 0.788 120 E N -0.192 120.029 120.200 0.036 0.000 2.058 120 E HA -0.151 4.199 4.350 0.000 0.000 0.194 120 E C 1.788 178.423 176.600 0.058 0.000 0.997 120 E CA 1.353 57.773 56.400 0.033 0.000 0.801 120 E CB -0.337 29.376 29.700 0.022 0.000 0.746 120 E HN -0.030 nan 8.360 nan 0.000 0.450 121 V N 0.689 120.643 119.914 0.067 0.000 2.427 121 V HA -0.242 3.878 4.120 0.000 0.000 0.248 121 V C 2.368 178.543 176.094 0.135 0.000 1.051 121 V CA 2.204 64.546 62.300 0.070 0.000 1.048 121 V CB -0.803 31.039 31.823 0.032 0.000 0.666 121 V HN 0.469 nan 8.190 nan 0.000 0.456 122 H N 0.393 119.481 119.070 0.030 0.000 2.319 122 H HA -0.221 4.335 4.556 0.000 0.000 0.299 122 H C 2.268 177.637 175.328 0.069 0.000 1.092 122 H CA 1.586 57.662 56.048 0.047 0.000 1.302 122 H CB 0.053 29.838 29.762 0.038 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.179 123.086 122.820 0.145 0.000 1.883 123 A HA -0.203 4.117 4.320 0.000 0.000 0.217 123 A C 2.599 180.259 177.584 0.127 0.000 1.186 123 A CA 2.010 54.093 52.037 0.077 0.000 0.624 123 A CB -0.842 18.166 19.000 0.014 0.000 0.822 123 A HN 0.530 nan 8.150 nan 0.000 0.444 124 S N -0.240 115.533 115.700 0.122 0.000 2.368 124 S HA -0.037 4.433 4.470 0.000 0.000 0.224 124 S C 1.820 176.537 174.600 0.195 0.000 1.029 124 S CA 1.341 59.617 58.200 0.127 0.000 0.988 124 S CB -0.408 62.841 63.200 0.082 0.000 0.838 124 S HN 0.493 nan 8.310 nan 0.000 0.462 125 L N 1.139 122.491 121.223 0.215 0.000 2.093 125 L HA -0.128 4.212 4.340 0.000 0.000 0.208 125 L C 2.403 179.477 176.870 0.340 0.000 1.085 125 L CA 1.395 56.416 54.840 0.302 0.000 0.755 125 L CB -0.570 41.632 42.059 0.239 0.000 0.904 125 L HN 0.292 nan 8.230 nan 0.000 0.435 126 D N 0.351 120.923 120.400 0.287 0.000 2.097 126 D HA -0.214 4.427 4.640 0.000 0.000 0.195 126 D C 2.136 178.557 176.300 0.201 0.000 0.989 126 D CA 1.466 55.618 54.000 0.254 0.000 0.827 126 D CB 0.157 41.112 40.800 0.260 0.000 0.966 126 D HN 0.090 nan 8.370 nan 0.000 0.456 127 K N -0.900 119.613 120.400 0.188 0.000 2.103 127 K HA -0.139 4.181 4.320 0.000 0.000 0.207 127 K C 2.057 178.764 176.600 0.179 0.000 1.048 127 K CA 0.984 57.362 56.287 0.152 0.000 0.930 127 K CB -0.350 32.229 32.500 0.131 0.000 0.716 127 K HN 0.217 nan 8.250 nan 0.000 0.444 128 F N 1.718 121.721 119.950 0.089 0.000 2.102 128 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 128 F C 2.028 177.866 175.800 0.065 0.000 1.105 128 F CA 1.381 59.428 58.000 0.079 0.000 1.239 128 F CB -0.449 38.625 39.000 0.123 0.000 0.991 128 F HN -0.159 nan 8.300 nan 0.000 0.474 129 V N -0.508 119.414 119.914 0.014 0.000 2.515 129 V HA -0.184 3.936 4.120 0.000 0.000 0.250 129 V C 2.273 178.307 176.094 -0.101 0.000 1.058 129 V CA 1.776 64.007 62.300 -0.115 0.000 1.064 129 V CB -1.119 30.761 31.823 0.094 0.000 0.675 129 V HN 0.531 nan 8.190 nan 0.000 0.461 130 L N 0.949 122.159 121.223 -0.022 0.000 2.072 130 L HA 0.035 4.375 4.340 0.000 0.000 0.205 130 L C 2.687 179.503 176.870 -0.089 0.000 1.079 130 L CA 2.370 57.195 54.840 -0.025 0.000 0.752 130 L CB -1.119 40.956 42.059 0.026 0.000 0.906 130 L HN 0.420 nan 8.230 nan 0.000 0.436 131 A N -0.365 122.392 122.820 -0.104 0.000 1.940 131 A HA -0.158 4.162 4.320 0.000 0.000 0.219 131 A C 2.283 179.739 177.584 -0.214 0.000 1.176 131 A CA 1.913 53.874 52.037 -0.128 0.000 0.631 131 A CB -0.811 18.143 19.000 -0.076 0.000 0.814 131 A HN 0.337 nan 8.150 nan 0.000 0.446 132 V N -0.174 119.540 119.914 -0.333 0.000 2.307 132 V HA -0.163 3.957 4.120 0.000 0.000 0.245 132 V C 2.834 178.759 176.094 -0.282 0.000 1.045 132 V CA 1.939 64.030 62.300 -0.347 0.000 1.024 132 V CB -1.456 30.073 31.823 -0.490 0.000 0.651 132 V HN 0.606 nan 8.190 nan 0.000 0.449 133 G N -0.543 108.115 108.800 -0.236 0.000 2.442 133 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 133 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 133 G C 1.693 176.309 174.900 -0.474 0.000 1.141 133 G CA 1.595 46.498 45.100 -0.329 0.000 0.763 133 G HN 0.471 nan 8.290 nan 0.000 0.554 134 T N 0.713 115.099 114.554 -0.280 0.000 2.737 134 T HA -0.098 4.252 4.350 0.000 0.000 0.265 134 T C 2.547 177.102 174.700 -0.242 0.000 1.038 134 T CA 1.152 63.116 62.100 -0.226 0.000 1.144 134 T CB -0.294 68.493 68.868 -0.134 0.000 0.866 134 T HN 0.050 nan 8.240 nan 0.000 0.434 135 V N 1.621 121.399 119.914 -0.226 0.000 2.332 135 V HA -0.134 3.987 4.120 0.000 0.000 0.248 135 V C 2.409 178.353 176.094 -0.250 0.000 1.055 135 V CA 1.543 63.722 62.300 -0.202 0.000 1.038 135 V CB -0.605 31.116 31.823 -0.171 0.000 0.651 135 V HN 0.463 nan 8.190 nan 0.000 0.450 136 L N 0.350 121.366 121.223 -0.346 0.000 2.376 136 L HA -0.059 4.281 4.340 0.000 0.000 0.219 136 L C 2.036 178.637 176.870 -0.448 0.000 1.133 136 L CA 1.667 56.281 54.840 -0.378 0.000 0.816 136 L CB -0.576 41.198 42.059 -0.474 0.000 0.933 136 L HN 0.576 nan 8.230 nan 0.000 0.449 137 T N -4.919 109.316 114.554 -0.531 0.000 3.174 137 T HA 0.341 4.691 4.350 0.000 0.000 0.269 137 T C 1.545 175.991 174.700 -0.422 0.000 1.017 137 T CA 0.318 62.074 62.100 -0.574 0.000 0.899 137 T CB 0.629 69.241 68.868 -0.427 0.000 1.077 137 T HN 0.139 nan 8.240 nan 0.000 0.552 138 A N 2.725 125.366 122.820 -0.298 0.000 1.940 138 A HA -0.064 4.256 4.320 0.000 0.000 0.219 138 A C 2.337 179.835 177.584 -0.145 0.000 1.176 138 A CA 1.220 53.150 52.037 -0.178 0.000 0.631 138 A CB -0.537 18.378 19.000 -0.142 0.000 0.814 138 A HN 0.505 nan 8.150 nan 0.000 0.446 139 K N -1.266 119.009 120.400 -0.208 0.000 2.281 139 K HA -0.156 4.165 4.320 0.000 0.000 0.203 139 K C 1.529 178.116 176.600 -0.023 0.000 1.046 139 K CA 1.455 57.662 56.287 -0.134 0.000 0.938 139 K CB -0.339 32.067 32.500 -0.157 0.000 0.737 139 K HN 0.799 nan 8.250 nan 0.000 0.458 140 Y N 0.367 120.646 120.300 -0.035 0.000 2.373 140 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 140 Y C 1.237 177.122 175.900 -0.026 0.000 1.129 140 Y CA 0.059 58.144 58.100 -0.026 0.000 1.226 140 Y CB 0.271 38.713 38.460 -0.031 0.000 1.000 140 Y HN -0.004 nan 8.280 nan 0.000 0.549 141 R N 0.000 120.566 120.500 0.111 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.132 56.100 0.053 0.000 0.921 141 R CB 0.000 30.322 30.300 0.036 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535