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 3kuo_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDSVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 175.032 174.900 0.221 0.000 0.946 1 G CA 0.000 45.192 45.100 0.153 0.000 0.502 2 F N 0.838 120.804 119.950 0.027 0.000 2.095 2 F HA 0.019 4.543 4.527 -0.006 0.000 0.298 2 F C 2.625 178.429 175.800 0.007 0.000 1.104 2 F CA 2.641 60.601 58.000 -0.067 0.000 1.232 2 F CB 0.124 38.932 39.000 -0.320 0.000 0.987 2 F HN 0.433 nan 8.300 nan 0.000 0.475 3 K N -0.301 120.144 120.400 0.074 0.000 2.057 3 K HA -0.265 4.051 4.320 -0.005 0.000 0.207 3 K C 2.235 178.831 176.600 -0.007 0.000 1.049 3 K CA 1.550 57.832 56.287 -0.008 0.000 0.931 3 K CB -0.281 32.247 32.500 0.047 0.000 0.714 3 K HN 0.261 nan 8.250 nan 0.000 0.440 4 Q N 1.434 121.255 119.800 0.034 0.000 2.124 4 Q HA -0.174 4.163 4.340 -0.005 0.000 0.202 4 Q C 1.226 177.244 176.000 0.030 0.000 0.977 4 Q CA 2.092 57.909 55.803 0.023 0.000 0.850 4 Q CB -0.225 28.526 28.738 0.021 0.000 0.901 4 Q HN 0.312 nan 8.270 nan 0.000 0.429 5 D N -0.090 120.378 120.400 0.113 0.000 2.149 5 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 5 D C 1.850 178.228 176.300 0.130 0.000 0.990 5 D CA 1.287 55.417 54.000 0.218 0.000 0.839 5 D CB -0.204 40.969 40.800 0.621 0.000 0.948 5 D HN 0.401 nan 8.370 nan 0.000 0.460 6 I N 1.115 121.728 120.570 0.072 0.000 2.208 6 I HA -0.280 3.887 4.170 -0.005 0.000 0.245 6 I C 2.483 178.599 176.117 -0.003 0.000 1.097 6 I CA 1.176 62.484 61.300 0.014 0.000 1.363 6 I CB -0.248 37.708 38.000 -0.073 0.000 1.051 6 I HN -0.059 nan 8.210 nan 0.000 0.413 7 A N 0.274 123.091 122.820 -0.005 0.000 1.898 7 A HA -0.183 4.133 4.320 -0.005 0.000 0.216 7 A C 2.384 179.963 177.584 -0.008 0.000 1.181 7 A CA 2.316 54.352 52.037 -0.003 0.000 0.620 7 A CB -1.051 17.948 19.000 -0.003 0.000 0.819 7 A HN 0.379 nan 8.150 nan 0.000 0.442 8 T N 0.501 115.033 114.554 -0.037 0.000 2.652 8 T HA -0.145 4.202 4.350 -0.005 0.000 0.267 8 T C 1.806 176.447 174.700 -0.098 0.000 1.039 8 T CA 1.700 63.756 62.100 -0.075 0.000 1.153 8 T CB -0.440 68.308 68.868 -0.199 0.000 0.863 8 T HN 0.430 nan 8.240 nan 0.000 0.428 9 I N 0.478 120.935 120.570 -0.190 0.000 2.179 9 I HA -0.170 3.997 4.170 -0.005 0.000 0.242 9 I C 2.804 178.942 176.117 0.034 0.000 1.088 9 I CA 1.361 62.522 61.300 -0.232 0.000 1.357 9 I CB -0.323 37.533 38.000 -0.240 0.000 1.051 9 I HN 0.111 nan 8.210 nan 0.000 0.409 10 R N 0.562 121.077 120.500 0.025 0.000 2.120 10 R HA -0.107 4.230 4.340 -0.005 0.000 0.234 10 R C 2.322 178.663 176.300 0.068 0.000 1.123 10 R CA 1.276 57.405 56.100 0.049 0.000 0.975 10 R CB -0.593 29.726 30.300 0.031 0.000 0.866 10 R HN 0.459 nan 8.270 nan 0.000 0.446 11 G N -0.123 108.725 108.800 0.080 0.000 2.509 11 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.218 11 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.218 11 G C 0.232 175.198 174.900 0.110 0.000 1.124 11 G CA 0.609 45.759 45.100 0.085 0.000 0.776 11 G HN 0.188 nan 8.290 nan 0.000 0.547 12 D N -1.093 119.421 120.400 0.189 0.000 3.100 12 D HA 0.168 4.805 4.640 -0.005 0.000 0.350 12 D C 1.306 177.697 176.300 0.151 0.000 1.310 12 D CA -0.593 53.485 54.000 0.130 0.000 0.741 12 D CB 0.230 41.065 40.800 0.058 0.000 1.248 12 D HN -0.063 nan 8.370 nan 0.000 0.527 13 L N 0.995 122.280 121.223 0.103 0.000 2.027 13 L HA 0.094 4.431 4.340 -0.005 0.000 0.206 13 L C 2.190 179.054 176.870 -0.009 0.000 1.074 13 L CA 1.780 56.665 54.840 0.075 0.000 0.745 13 L CB -0.476 41.614 42.059 0.052 0.000 0.898 13 L HN 0.227 nan 8.230 nan 0.000 0.433 14 R N -1.236 119.246 120.500 -0.030 0.000 2.096 14 R HA -0.181 4.156 4.340 -0.005 0.000 0.240 14 R C 1.964 178.202 176.300 -0.103 0.000 1.139 14 R CA 2.210 58.271 56.100 -0.066 0.000 0.952 14 R CB -0.410 29.864 30.300 -0.043 0.000 0.854 14 R HN 0.409 nan 8.270 nan 0.000 0.436 15 T N 0.055 114.540 114.554 -0.114 0.000 2.737 15 T HA -0.133 4.214 4.350 -0.005 0.000 0.265 15 T C 1.507 176.066 174.700 -0.235 0.000 1.038 15 T CA 1.529 63.520 62.100 -0.182 0.000 1.144 15 T CB -0.413 68.308 68.868 -0.245 0.000 0.866 15 T HN 0.290 nan 8.240 nan 0.000 0.434 16 Y N 1.500 121.699 120.300 -0.169 0.000 2.200 16 Y HA 0.065 4.612 4.550 -0.005 0.000 0.290 16 Y C 2.708 178.265 175.900 -0.572 0.000 1.137 16 Y CA 0.440 58.371 58.100 -0.281 0.000 1.163 16 Y CB -0.929 37.413 38.460 -0.197 0.000 0.988 16 Y HN 0.191 nan 8.280 nan 0.000 0.518 17 A N -0.055 122.484 122.820 -0.468 0.000 1.877 17 A HA -0.267 4.050 4.320 -0.005 0.000 0.216 17 A C 2.131 179.318 177.584 -0.662 0.000 1.186 17 A CA 1.974 53.421 52.037 -0.983 0.000 0.620 17 A CB -0.738 17.922 19.000 -0.566 0.000 0.822 17 A HN 0.532 nan 8.150 nan 0.000 0.443 18 Q N -0.649 118.963 119.800 -0.312 0.000 2.079 18 Q HA -0.177 4.160 4.340 -0.005 0.000 0.200 18 Q C 1.576 177.544 176.000 -0.053 0.000 0.974 18 Q CA 1.455 57.212 55.803 -0.077 0.000 0.840 18 Q CB -0.248 28.520 28.738 0.051 0.000 0.898 18 Q HN 0.598 nan 8.270 nan 0.000 0.430 19 D N 0.597 120.891 120.400 -0.175 0.000 2.117 19 D HA -0.109 4.528 4.640 -0.005 0.000 0.197 19 D C 1.830 177.903 176.300 -0.379 0.000 0.987 19 D CA 0.991 54.878 54.000 -0.187 0.000 0.829 19 D CB -0.095 40.620 40.800 -0.141 0.000 0.961 19 D HN 0.240 nan 8.370 nan 0.000 0.460 20 I N -0.263 119.946 120.570 -0.602 0.000 2.286 20 I HA -0.194 3.973 4.170 -0.005 0.000 0.245 20 I C 2.114 178.172 176.117 -0.099 0.000 1.104 20 I CA 0.450 61.407 61.300 -0.571 0.000 1.397 20 I CB -0.123 37.511 38.000 -0.612 0.000 1.072 20 I HN -0.126 nan 8.210 nan 0.000 0.417 21 F N 1.435 121.284 119.950 -0.169 0.000 2.171 21 F HA -0.174 4.349 4.527 -0.006 0.000 0.300 21 F C 2.203 178.117 175.800 0.189 0.000 1.090 21 F CA 1.561 59.632 58.000 0.117 0.000 1.293 21 F CB -0.175 38.862 39.000 0.061 0.000 1.013 21 F HN -0.107 nan 8.300 nan 0.000 0.486 22 L N -0.602 120.746 121.223 0.208 0.000 2.046 22 L HA -0.210 4.127 4.340 -0.005 0.000 0.208 22 L C 2.744 179.625 176.870 0.017 0.000 1.077 22 L CA 1.111 56.015 54.840 0.107 0.000 0.747 22 L CB -1.126 40.988 42.059 0.091 0.000 0.896 22 L HN 0.179 nan 8.230 nan 0.000 0.432 23 A N 0.013 122.849 122.820 0.027 0.000 1.908 23 A HA -0.287 4.030 4.320 -0.005 0.000 0.218 23 A C 2.164 179.777 177.584 0.048 0.000 1.181 23 A CA 1.791 53.860 52.037 0.052 0.000 0.627 23 A CB -0.833 18.233 19.000 0.110 0.000 0.818 23 A HN 0.441 nan 8.150 nan 0.000 0.445 24 F N 0.724 120.609 119.950 -0.108 0.000 2.075 24 F HA -0.131 4.393 4.527 -0.004 0.000 0.297 24 F C 1.860 177.601 175.800 -0.098 0.000 1.113 24 F CA 1.797 59.734 58.000 -0.105 0.000 1.218 24 F CB -0.495 38.361 39.000 -0.240 0.000 0.984 24 F HN 0.133 nan 8.300 nan 0.000 0.472 25 L N 0.320 121.255 121.223 -0.480 0.000 2.083 25 L HA -0.222 4.115 4.340 -0.005 0.000 0.209 25 L C 2.171 178.883 176.870 -0.264 0.000 1.083 25 L CA 1.197 55.748 54.840 -0.482 0.000 0.752 25 L CB -0.864 41.036 42.059 -0.265 0.000 0.899 25 L HN 0.235 nan 8.230 nan 0.000 0.433 26 N N 0.163 118.758 118.700 -0.176 0.000 2.300 26 N HA -0.153 4.584 4.740 -0.005 0.000 0.179 26 N C 1.777 177.183 175.510 -0.174 0.000 1.016 26 N CA 0.925 53.896 53.050 -0.132 0.000 0.876 26 N CB 0.017 38.455 38.487 -0.082 0.000 0.979 26 N HN 0.332 nan 8.380 nan 0.000 0.432 27 K N -0.166 120.093 120.400 -0.236 0.000 2.103 27 K HA -0.073 4.244 4.320 -0.005 0.000 0.204 27 K C -0.239 176.003 176.600 -0.596 0.000 1.052 27 K CA 1.028 57.058 56.287 -0.428 0.000 0.945 27 K CB 0.147 32.341 32.500 -0.511 0.000 0.722 27 K HN 0.085 nan 8.250 nan 0.000 0.443 28 Y N 0.258 120.443 120.300 -0.191 0.000 2.658 28 Y HA 0.271 4.817 4.550 -0.005 0.000 0.362 28 Y C -2.089 173.670 175.900 -0.235 0.000 1.017 28 Y CA -2.599 55.385 58.100 -0.192 0.000 1.134 28 Y CB 1.404 39.748 38.460 -0.193 0.000 1.144 28 Y HN 0.108 nan 8.280 nan 0.000 0.655 29 P HA -0.191 nan 4.420 nan 0.000 0.219 29 P C 0.851 178.150 177.300 -0.002 0.000 1.146 29 P CA 1.719 64.790 63.100 -0.048 0.000 0.808 29 P CB 0.309 31.989 31.700 -0.034 0.000 0.779 30 D N -0.466 119.952 120.400 0.030 0.000 2.348 30 D HA -0.154 4.483 4.640 -0.005 0.000 0.216 30 D C 1.456 177.795 176.300 0.066 0.000 0.970 30 D CA 0.716 54.737 54.000 0.036 0.000 0.889 30 D CB -0.764 40.059 40.800 0.037 0.000 0.912 30 D HN 0.057 nan 8.370 nan 0.000 0.524 31 E N 0.600 120.856 120.200 0.094 0.000 2.338 31 E HA -0.076 4.270 4.350 -0.005 0.000 0.197 31 E C 1.803 178.645 176.600 0.403 0.000 1.007 31 E CA 0.235 56.794 56.400 0.265 0.000 0.849 31 E CB -0.191 29.530 29.700 0.035 0.000 0.774 31 E HN 0.512 nan 8.360 nan 0.000 0.506 32 R N 0.811 121.457 120.500 0.243 0.000 2.241 32 R HA -0.091 4.245 4.340 -0.005 0.000 0.224 32 R C 2.336 178.785 176.300 0.249 0.000 1.101 32 R CA 0.977 57.288 56.100 0.351 0.000 0.995 32 R CB -0.306 30.128 30.300 0.224 0.000 0.870 32 R HN 0.174 nan 8.270 nan 0.000 0.463 33 R N -0.185 120.336 120.500 0.034 0.000 2.241 33 R HA -0.150 4.186 4.340 -0.005 0.000 0.224 33 R C 0.740 176.864 176.300 -0.293 0.000 1.101 33 R CA 1.419 57.417 56.100 -0.170 0.000 0.995 33 R CB -0.295 29.819 30.300 -0.310 0.000 0.870 33 R HN 0.272 nan 8.270 nan 0.000 0.463 34 Y N -0.077 120.157 120.300 -0.109 0.000 2.544 34 Y HA 0.217 4.765 4.550 -0.005 0.000 0.286 34 Y C 0.313 175.833 175.900 -0.633 0.000 1.141 34 Y CA 0.078 57.938 58.100 -0.399 0.000 1.299 34 Y CB 0.176 38.295 38.460 -0.568 0.000 1.030 34 Y HN -0.098 nan 8.280 nan 0.000 0.543 35 F N -0.310 119.619 119.950 -0.035 0.000 2.557 35 F HA 0.473 4.996 4.527 -0.006 0.000 0.336 35 F C 0.185 175.799 175.800 -0.310 0.000 1.058 35 F CA -1.620 56.197 58.000 -0.304 0.000 0.988 35 F CB 0.981 39.565 39.000 -0.693 0.000 1.275 35 F HN -0.469 nan 8.300 nan 0.000 0.488 36 K N 1.005 121.291 120.400 -0.190 0.000 2.182 36 K HA 0.276 4.593 4.320 -0.005 0.000 0.262 36 K C -0.257 176.328 176.600 -0.025 0.000 0.957 36 K CA -0.401 55.837 56.287 -0.083 0.000 0.842 36 K CB 0.793 33.272 32.500 -0.034 0.000 1.099 36 K HN 0.795 nan 8.250 nan 0.000 0.438 37 N N 2.024 120.776 118.700 0.087 0.000 2.741 37 N HA -0.249 4.488 4.740 -0.005 0.000 0.250 37 N C -0.654 175.080 175.510 0.375 0.000 1.115 37 N CA 1.386 54.546 53.050 0.183 0.000 0.724 37 N CB -1.917 36.663 38.487 0.155 0.000 1.090 37 N HN 0.561 nan 8.380 nan 0.000 0.558 38 Y N -0.385 119.973 120.300 0.097 0.000 2.389 38 Y HA 0.412 4.958 4.550 -0.006 0.000 0.292 38 Y C 1.575 177.492 175.900 0.029 0.000 1.117 38 Y CA -0.269 57.878 58.100 0.078 0.000 1.195 38 Y CB -0.135 38.409 38.460 0.140 0.000 1.076 38 Y HN 0.177 nan 8.280 nan 0.000 0.548 39 V N 0.458 120.488 119.914 0.195 0.000 2.872 39 V HA 0.256 4.372 4.120 -0.005 0.000 0.307 39 V C 1.285 177.411 176.094 0.053 0.000 1.072 39 V CA 1.367 63.724 62.300 0.096 0.000 1.148 39 V CB 0.342 32.206 31.823 0.068 0.000 0.954 39 V HN 0.698 nan 8.190 nan 0.000 0.490 40 G N 3.543 112.356 108.800 0.021 0.000 2.143 40 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.249 40 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.249 40 G C -0.027 174.863 174.900 -0.017 0.000 0.981 40 G CA 0.325 45.426 45.100 0.002 0.000 0.665 40 G HN 0.650 nan 8.290 nan 0.000 0.528 41 K N 0.629 121.009 120.400 -0.033 0.000 2.378 41 K HA 0.606 4.923 4.320 -0.005 0.000 0.252 41 K C 0.545 177.084 176.600 -0.101 0.000 0.931 41 K CA -0.120 56.123 56.287 -0.073 0.000 0.794 41 K CB 1.927 34.366 32.500 -0.102 0.000 1.181 41 K HN 0.349 nan 8.250 nan 0.000 0.425 42 S N 0.724 116.362 115.700 -0.104 0.000 2.634 42 S HA 0.084 4.551 4.470 -0.005 0.000 0.261 42 S C 0.550 175.051 174.600 -0.166 0.000 1.271 42 S CA -0.364 57.770 58.200 -0.110 0.000 0.985 42 S CB 0.681 63.830 63.200 -0.084 0.000 0.968 42 S HN 0.520 nan 8.310 nan 0.000 0.568 43 D N 0.614 120.925 120.400 -0.149 0.000 2.116 43 D HA -0.124 4.513 4.640 -0.005 0.000 0.193 43 D C 2.105 178.279 176.300 -0.210 0.000 0.998 43 D CA 1.525 55.415 54.000 -0.183 0.000 0.836 43 D CB -0.278 40.458 40.800 -0.106 0.000 0.951 43 D HN 0.522 nan 8.370 nan 0.000 0.449 44 Q N 0.382 120.095 119.800 -0.145 0.000 2.119 44 Q HA -0.103 4.234 4.340 -0.005 0.000 0.201 44 Q C 2.102 178.012 176.000 -0.151 0.000 0.972 44 Q CA 0.806 56.534 55.803 -0.126 0.000 0.847 44 Q CB -0.151 28.537 28.738 -0.083 0.000 0.903 44 Q HN 0.544 nan 8.270 nan 0.000 0.433 45 E N 0.422 120.526 120.200 -0.159 0.000 2.077 45 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 45 E C 2.206 178.659 176.600 -0.244 0.000 0.989 45 E CA 0.700 57.006 56.400 -0.157 0.000 0.800 45 E CB -0.082 29.541 29.700 -0.128 0.000 0.746 45 E HN 0.252 nan 8.360 nan 0.000 0.452 46 L N 0.858 121.834 121.223 -0.412 0.000 2.046 46 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 46 L C 2.317 178.729 176.870 -0.762 0.000 1.077 46 L CA 1.304 55.667 54.840 -0.794 0.000 0.747 46 L CB -0.263 41.007 42.059 -1.316 0.000 0.896 46 L HN 0.014 nan 8.230 nan 0.000 0.432 47 K N -0.976 119.128 120.400 -0.494 0.000 2.280 47 K HA -0.101 4.216 4.320 -0.005 0.000 0.202 47 K C 1.984 178.556 176.600 -0.047 0.000 1.047 47 K CA 0.980 57.174 56.287 -0.156 0.000 0.942 47 K CB -0.051 32.398 32.500 -0.085 0.000 0.739 47 K HN 0.036 nan 8.250 nan 0.000 0.457 48 S N 0.131 115.777 115.700 -0.089 0.000 2.556 48 S HA 0.189 4.656 4.470 -0.005 0.000 0.216 48 S C 0.222 174.814 174.600 -0.013 0.000 0.970 48 S CA -0.364 57.814 58.200 -0.036 0.000 0.912 48 S CB 0.131 63.304 63.200 -0.044 0.000 0.790 48 S HN 0.230 nan 8.310 nan 0.000 0.504 49 M N 1.668 121.259 119.600 -0.016 0.000 2.143 49 M HA 0.305 4.781 4.480 -0.005 0.000 0.348 49 M C 1.130 177.494 176.300 0.106 0.000 1.375 49 M CA -0.302 55.025 55.300 0.044 0.000 1.124 49 M CB 0.869 33.496 32.600 0.045 0.000 1.669 49 M HN 0.236 nan 8.290 nan 0.000 0.469 50 A N 5.964 128.835 122.820 0.086 0.000 1.940 50 A HA -0.205 4.112 4.320 -0.005 0.000 0.219 50 A C 1.843 179.496 177.584 0.116 0.000 1.176 50 A CA 2.176 54.265 52.037 0.086 0.000 0.631 50 A CB -0.550 18.486 19.000 0.061 0.000 0.814 50 A HN 0.976 nan 8.150 nan 0.000 0.446 51 K N -1.895 118.593 120.400 0.145 0.000 2.217 51 K HA -0.060 4.257 4.320 -0.005 0.000 0.202 51 K C 1.804 178.536 176.600 0.221 0.000 1.051 51 K CA 1.369 57.758 56.287 0.169 0.000 0.952 51 K CB -0.476 32.129 32.500 0.176 0.000 0.736 51 K HN 0.360 nan 8.250 nan 0.000 0.453 52 F N 2.559 122.556 119.950 0.079 0.000 2.113 52 F HA 0.034 4.559 4.527 -0.005 0.000 0.297 52 F C 2.316 178.117 175.800 0.002 0.000 1.103 52 F CA 1.898 59.905 58.000 0.010 0.000 1.248 52 F CB -0.612 38.290 39.000 -0.164 0.000 0.999 52 F HN 0.097 nan 8.300 nan 0.000 0.475 53 G N -0.529 108.357 108.800 0.144 0.000 2.440 53 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.218 53 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.218 53 G C 1.243 176.111 174.900 -0.052 0.000 1.154 53 G CA 1.197 46.307 45.100 0.017 0.000 0.767 53 G HN 0.465 nan 8.290 nan 0.000 0.552 54 D N -0.499 119.906 120.400 0.008 0.000 2.097 54 D HA -0.172 4.465 4.640 -0.005 0.000 0.195 54 D C 2.078 178.363 176.300 -0.025 0.000 0.989 54 D CA 1.452 55.455 54.000 0.005 0.000 0.827 54 D CB -0.273 40.553 40.800 0.044 0.000 0.966 54 D HN 0.465 nan 8.370 nan 0.000 0.456 55 H N -0.710 118.292 119.070 -0.113 0.000 2.290 55 H HA -0.122 4.431 4.556 -0.005 0.000 0.298 55 H C 2.085 177.242 175.328 -0.285 0.000 1.087 55 H CA 3.228 59.180 56.048 -0.161 0.000 1.291 55 H CB -0.722 28.956 29.762 -0.140 0.000 1.369 55 H HN 0.232 nan 8.280 nan 0.000 0.492 56 T N -1.294 112.958 114.554 -0.503 0.000 2.720 56 T HA -0.165 4.182 4.350 -0.005 0.000 0.268 56 T C 1.859 176.424 174.700 -0.225 0.000 1.037 56 T CA 1.549 63.320 62.100 -0.549 0.000 1.144 56 T CB -0.311 68.170 68.868 -0.645 0.000 0.864 56 T HN 0.474 nan 8.240 nan 0.000 0.444 57 E N 1.240 121.333 120.200 -0.179 0.000 2.077 57 E HA -0.116 4.231 4.350 -0.005 0.000 0.193 57 E C 2.454 179.019 176.600 -0.060 0.000 0.989 57 E CA 1.069 57.423 56.400 -0.077 0.000 0.800 57 E CB -0.113 29.551 29.700 -0.059 0.000 0.746 57 E HN 0.593 nan 8.360 nan 0.000 0.452 58 K N 0.455 120.783 120.400 -0.119 0.000 2.057 58 K HA -0.103 4.213 4.320 -0.005 0.000 0.207 58 K C 2.252 178.770 176.600 -0.137 0.000 1.049 58 K CA 0.968 57.190 56.287 -0.108 0.000 0.931 58 K CB -0.101 32.336 32.500 -0.106 0.000 0.714 58 K HN -0.017 nan 8.250 nan 0.000 0.440 59 V N 0.780 120.538 119.914 -0.260 0.000 2.295 59 V HA -0.229 3.887 4.120 -0.005 0.000 0.246 59 V C 1.970 177.905 176.094 -0.264 0.000 1.049 59 V CA 1.806 63.925 62.300 -0.301 0.000 1.024 59 V CB -0.486 31.039 31.823 -0.498 0.000 0.648 59 V HN 0.180 nan 8.190 nan 0.000 0.447 60 F N 0.217 120.064 119.950 -0.172 0.000 2.367 60 F HA -0.031 4.493 4.527 -0.004 0.000 0.298 60 F C 2.347 178.115 175.800 -0.053 0.000 1.094 60 F CA 0.852 58.791 58.000 -0.102 0.000 1.409 60 F CB -0.466 38.458 39.000 -0.126 0.000 1.064 60 F HN 0.162 nan 8.300 nan 0.000 0.528 61 N N 0.571 119.317 118.700 0.076 0.000 2.043 61 N HA -0.192 4.545 4.740 -0.005 0.000 0.193 61 N C 1.910 177.439 175.510 0.031 0.000 1.037 61 N CA 1.260 54.336 53.050 0.043 0.000 0.851 61 N CB -0.785 37.712 38.487 0.017 0.000 1.027 61 N HN 0.208 nan 8.380 nan 0.000 0.422 62 L N 0.900 122.128 121.223 0.007 0.000 2.072 62 L HA 0.069 4.406 4.340 -0.005 0.000 0.205 62 L C 2.252 179.157 176.870 0.058 0.000 1.079 62 L CA 1.280 56.136 54.840 0.027 0.000 0.752 62 L CB -0.626 41.444 42.059 0.018 0.000 0.906 62 L HN 0.171 nan 8.230 nan 0.000 0.436 63 M N -1.586 118.022 119.600 0.014 0.000 2.108 63 M HA -0.263 4.214 4.480 -0.005 0.000 0.261 63 M C 2.019 178.407 176.300 0.146 0.000 1.066 63 M CA 1.817 57.169 55.300 0.087 0.000 1.107 63 M CB -0.033 32.496 32.600 -0.118 0.000 1.356 63 M HN 0.290 nan 8.290 nan 0.000 0.406 64 M N -0.119 119.537 119.600 0.094 0.000 2.175 64 M HA -0.163 4.313 4.480 -0.005 0.000 0.264 64 M C 1.762 178.098 176.300 0.060 0.000 1.063 64 M CA 1.641 56.990 55.300 0.081 0.000 1.119 64 M CB -1.438 31.203 32.600 0.069 0.000 1.377 64 M HN 0.346 nan 8.290 nan 0.000 0.415 65 E N -0.138 120.103 120.200 0.069 0.000 2.077 65 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 65 E C 2.142 178.800 176.600 0.096 0.000 0.989 65 E CA 1.274 57.713 56.400 0.066 0.000 0.800 65 E CB -0.046 29.690 29.700 0.060 0.000 0.746 65 E HN 0.258 nan 8.360 nan 0.000 0.452 66 V N 1.327 121.331 119.914 0.151 0.000 2.343 66 V HA -0.269 3.848 4.120 -0.005 0.000 0.247 66 V C 2.331 178.588 176.094 0.271 0.000 1.051 66 V CA 1.814 64.255 62.300 0.235 0.000 1.036 66 V CB -0.722 31.301 31.823 0.334 0.000 0.654 66 V HN 0.312 nan 8.190 nan 0.000 0.451 67 A N -0.187 122.716 122.820 0.138 0.000 1.902 67 A HA -0.287 4.030 4.320 -0.005 0.000 0.217 67 A C 2.084 179.677 177.584 0.015 0.000 1.181 67 A CA 2.135 54.092 52.037 -0.133 0.000 0.623 67 A CB -0.636 18.058 19.000 -0.511 0.000 0.818 67 A HN 0.537 nan 8.150 nan 0.000 0.443 68 D N -0.723 119.682 120.400 0.010 0.000 2.183 68 D HA -0.061 4.576 4.640 -0.005 0.000 0.203 68 D C 2.093 178.428 176.300 0.059 0.000 0.969 68 D CA 0.825 54.838 54.000 0.021 0.000 0.842 68 D CB -0.154 40.655 40.800 0.014 0.000 0.957 68 D HN 0.411 nan 8.370 nan 0.000 0.484 69 R N -0.027 120.520 120.500 0.078 0.000 2.276 69 R HA 0.246 4.583 4.340 -0.005 0.000 0.203 69 R C 0.837 177.187 176.300 0.084 0.000 1.017 69 R CA 0.126 56.270 56.100 0.073 0.000 1.010 69 R CB 0.165 30.507 30.300 0.071 0.000 0.900 69 R HN 0.034 nan 8.270 nan 0.000 0.469 70 A N 0.887 123.782 122.820 0.125 0.000 2.366 70 A HA 0.238 4.555 4.320 -0.005 0.000 0.249 70 A C -0.070 177.548 177.584 0.056 0.000 1.084 70 A CA 0.284 52.391 52.037 0.117 0.000 0.794 70 A CB 0.561 19.687 19.000 0.209 0.000 1.034 70 A HN 0.051 nan 8.150 nan 0.000 0.491 71 T N 1.428 115.987 114.554 0.007 0.000 2.812 71 T HA 0.483 4.830 4.350 -0.005 0.000 0.282 71 T C -0.943 173.710 174.700 -0.078 0.000 0.990 71 T CA 0.007 62.094 62.100 -0.022 0.000 0.960 71 T CB 0.842 69.699 68.868 -0.020 0.000 0.948 71 T HN 0.701 nan 8.240 nan 0.000 0.438 72 D N 1.844 122.179 120.400 -0.109 0.000 2.701 72 D HA -0.170 4.467 4.640 -0.005 0.000 0.235 72 D C 0.624 176.748 176.300 -0.293 0.000 1.155 72 D CA 1.326 55.220 54.000 -0.177 0.000 0.649 72 D CB -1.664 39.065 40.800 -0.118 0.000 1.050 72 D HN 0.748 nan 8.370 nan 0.000 0.425 73 S N -3.238 112.188 115.700 -0.457 0.000 3.380 73 S HA -0.222 4.245 4.470 -0.005 0.000 0.300 73 S C 0.344 174.847 174.600 -0.162 0.000 1.255 73 S CA 0.819 58.682 58.200 -0.563 0.000 0.963 73 S CB -0.851 61.868 63.200 -0.802 0.000 1.106 73 S HN 0.398 nan 8.310 nan 0.000 0.629 74 V N 3.386 123.236 119.914 -0.107 0.000 2.333 74 V HA 0.382 4.499 4.120 -0.005 0.000 0.274 74 V C -1.543 174.543 176.094 -0.013 0.000 1.028 74 V CA -1.719 60.531 62.300 -0.084 0.000 0.851 74 V CB 1.161 32.931 31.823 -0.089 0.000 1.000 74 V HN 0.102 nan 8.190 nan 0.000 0.456 75 P HA 0.224 nan 4.420 nan 0.000 0.274 75 P C -0.272 177.026 177.300 -0.003 0.000 1.237 75 P CA -0.423 62.703 63.100 0.043 0.000 0.793 75 P CB 1.095 32.766 31.700 -0.049 0.000 0.977 76 L N 1.321 122.559 121.223 0.026 0.000 2.490 76 L HA 0.026 4.363 4.340 -0.005 0.000 0.274 76 L C 2.066 178.925 176.870 -0.019 0.000 1.201 76 L CA -0.235 54.608 54.840 0.004 0.000 0.869 76 L CB 0.086 42.157 42.059 0.020 0.000 1.123 76 L HN 0.470 nan 8.230 nan 0.000 0.484 77 A N 2.352 125.154 122.820 -0.031 0.000 1.948 77 A HA -0.213 4.104 4.320 -0.005 0.000 0.220 77 A C 2.342 179.907 177.584 -0.032 0.000 1.177 77 A CA 2.099 54.111 52.037 -0.042 0.000 0.636 77 A CB -0.625 18.351 19.000 -0.039 0.000 0.815 77 A HN 0.917 nan 8.150 nan 0.000 0.449 78 S N -0.157 115.534 115.700 -0.016 0.000 2.382 78 S HA -0.185 4.281 4.470 -0.005 0.000 0.228 78 S C 1.491 176.089 174.600 -0.002 0.000 1.027 78 S CA 1.374 59.569 58.200 -0.009 0.000 0.991 78 S CB -0.471 62.728 63.200 -0.001 0.000 0.823 78 S HN 0.529 nan 8.310 nan 0.000 0.469 79 D N 2.273 122.677 120.400 0.006 0.000 2.117 79 D HA 0.069 4.706 4.640 -0.005 0.000 0.198 79 D C 2.312 178.612 176.300 -0.000 0.000 0.982 79 D CA 1.408 55.421 54.000 0.022 0.000 0.828 79 D CB -0.592 40.239 40.800 0.052 0.000 0.967 79 D HN 0.537 nan 8.370 nan 0.000 0.464 80 A N 0.943 123.739 122.820 -0.040 0.000 1.902 80 A HA -0.217 4.099 4.320 -0.005 0.000 0.217 80 A C 2.007 179.548 177.584 -0.071 0.000 1.181 80 A CA 1.537 53.520 52.037 -0.090 0.000 0.623 80 A CB -0.861 18.061 19.000 -0.130 0.000 0.818 80 A HN 0.265 nan 8.150 nan 0.000 0.443 81 N N -0.998 117.673 118.700 -0.047 0.000 2.069 81 N HA -0.159 4.578 4.740 -0.005 0.000 0.191 81 N C 1.687 177.191 175.510 -0.011 0.000 1.031 81 N CA 1.888 54.919 53.050 -0.033 0.000 0.852 81 N CB -0.098 38.374 38.487 -0.025 0.000 1.018 81 N HN 0.453 nan 8.380 nan 0.000 0.423 82 T N 1.692 116.247 114.554 0.002 0.000 2.720 82 T HA -0.116 4.231 4.350 -0.005 0.000 0.268 82 T C 1.964 176.692 174.700 0.045 0.000 1.037 82 T CA 0.890 63.001 62.100 0.018 0.000 1.144 82 T CB -0.231 68.649 68.868 0.021 0.000 0.864 82 T HN 0.197 nan 8.240 nan 0.000 0.444 83 L N 0.625 121.889 121.223 0.068 0.000 2.083 83 L HA -0.075 4.262 4.340 -0.005 0.000 0.209 83 L C 2.599 179.595 176.870 0.210 0.000 1.083 83 L CA 0.775 55.726 54.840 0.184 0.000 0.752 83 L CB -0.577 41.559 42.059 0.128 0.000 0.899 83 L HN 0.160 nan 8.230 nan 0.000 0.433 84 V N -1.037 118.905 119.914 0.047 0.000 2.453 84 V HA -0.199 3.918 4.120 -0.005 0.000 0.247 84 V C 2.302 178.435 176.094 0.065 0.000 1.048 84 V CA 1.303 63.621 62.300 0.031 0.000 1.049 84 V CB -0.383 31.416 31.823 -0.040 0.000 0.672 84 V HN 0.452 nan 8.190 nan 0.000 0.457 85 Q N -0.945 118.879 119.800 0.041 0.000 2.432 85 Q HA 0.190 4.527 4.340 -0.005 0.000 0.205 85 Q C 0.941 176.953 176.000 0.019 0.000 0.945 85 Q CA 0.150 55.968 55.803 0.025 0.000 0.924 85 Q CB -0.149 28.594 28.738 0.009 0.000 1.016 85 Q HN 0.538 nan 8.270 nan 0.000 0.503 86 M N 2.045 121.653 119.600 0.013 0.000 2.284 86 M HA -0.078 4.399 4.480 -0.005 0.000 0.351 86 M C 1.515 177.795 176.300 -0.033 0.000 1.443 86 M CA 0.357 55.623 55.300 -0.056 0.000 1.031 86 M CB 0.505 32.978 32.600 -0.210 0.000 1.893 86 M HN 0.060 nan 8.290 nan 0.000 0.456 87 K N 2.504 122.885 120.400 -0.031 0.000 2.152 87 K HA -0.236 4.080 4.320 -0.005 0.000 0.206 87 K C 1.113 177.712 176.600 -0.001 0.000 1.048 87 K CA 1.670 57.953 56.287 -0.006 0.000 0.933 87 K CB -0.188 32.308 32.500 -0.007 0.000 0.721 87 K HN 0.694 nan 8.250 nan 0.000 0.447 88 Q N 0.165 119.934 119.800 -0.052 0.000 2.364 88 Q HA -0.076 4.261 4.340 -0.005 0.000 0.207 88 Q C 0.786 176.840 176.000 0.090 0.000 0.970 88 Q CA 1.118 56.904 55.803 -0.029 0.000 0.888 88 Q CB -0.024 28.666 28.738 -0.080 0.000 0.951 88 Q HN 0.662 nan 8.270 nan 0.000 0.469 89 H N -1.325 117.769 119.070 0.039 0.000 2.542 89 H HA 0.107 4.659 4.556 -0.006 0.000 0.283 89 H C 1.848 177.204 175.328 0.047 0.000 1.059 89 H CA 0.120 56.200 56.048 0.055 0.000 1.162 89 H CB 0.656 30.497 29.762 0.132 0.000 1.539 89 H HN 0.238 nan 8.280 nan 0.000 0.543 90 S N -0.128 115.656 115.700 0.139 0.000 2.400 90 S HA -0.150 4.316 4.470 -0.005 0.000 0.232 90 S C 1.884 176.531 174.600 0.078 0.000 1.025 90 S CA 1.391 59.645 58.200 0.088 0.000 0.993 90 S CB -0.080 63.154 63.200 0.057 0.000 0.808 90 S HN 0.165 nan 8.310 nan 0.000 0.478 91 S N 1.179 116.930 115.700 0.085 0.000 2.548 91 S HA 0.387 4.854 4.470 -0.005 0.000 0.215 91 S C 0.605 175.256 174.600 0.085 0.000 0.976 91 S CA -0.252 58.005 58.200 0.095 0.000 0.908 91 S CB -0.300 62.982 63.200 0.137 0.000 0.781 91 S HN 0.421 nan 8.310 nan 0.000 0.519 92 L N 2.343 123.586 121.223 0.034 0.000 2.464 92 L HA 0.308 4.645 4.340 -0.005 0.000 0.264 92 L C 0.908 177.804 176.870 0.042 0.000 1.199 92 L CA -0.297 54.522 54.840 -0.036 0.000 0.818 92 L CB 0.365 42.400 42.059 -0.040 0.000 1.102 92 L HN 0.168 nan 8.230 nan 0.000 0.473 93 T N -4.062 110.515 114.554 0.038 0.000 2.926 93 T HA 0.238 4.585 4.350 -0.005 0.000 0.289 93 T C 0.957 175.731 174.700 0.123 0.000 1.054 93 T CA -0.088 62.048 62.100 0.060 0.000 1.015 93 T CB 1.611 70.504 68.868 0.042 0.000 1.167 93 T HN 0.739 nan 8.240 nan 0.000 0.526 94 T N -1.860 112.732 114.554 0.063 0.000 2.881 94 T HA 0.039 4.386 4.350 -0.005 0.000 0.270 94 T C 2.254 177.037 174.700 0.138 0.000 1.068 94 T CA 1.332 63.474 62.100 0.071 0.000 1.131 94 T CB -1.188 67.654 68.868 -0.043 0.000 0.871 94 T HN 0.888 nan 8.240 nan 0.000 0.479 95 G N 1.614 110.461 108.800 0.079 0.000 2.432 95 G HA2 -0.222 3.734 3.960 -0.005 0.000 0.219 95 G HA3 -0.222 3.734 3.960 -0.005 0.000 0.219 95 G C 1.493 176.414 174.900 0.035 0.000 1.135 95 G CA 0.842 45.971 45.100 0.048 0.000 0.767 95 G HN 0.653 nan 8.290 nan 0.000 0.550 96 N N 0.019 118.733 118.700 0.023 0.000 2.120 96 N HA -0.072 4.665 4.740 -0.005 0.000 0.188 96 N C 1.834 177.263 175.510 -0.136 0.000 1.024 96 N CA 1.227 54.215 53.050 -0.103 0.000 0.852 96 N CB -0.303 37.986 38.487 -0.330 0.000 1.003 96 N HN 0.388 nan 8.380 nan 0.000 0.424 97 F N 1.080 120.988 119.950 -0.069 0.000 2.146 97 F HA -0.067 4.458 4.527 -0.003 0.000 0.298 97 F C 2.512 178.413 175.800 0.168 0.000 1.096 97 F CA 0.852 58.861 58.000 0.014 0.000 1.275 97 F CB -0.236 38.785 39.000 0.034 0.000 1.008 97 F HN 0.077 nan 8.300 nan 0.000 0.480 98 E N 0.833 121.201 120.200 0.279 0.000 2.085 98 E HA -0.250 4.097 4.350 -0.005 0.000 0.194 98 E C 2.078 178.800 176.600 0.203 0.000 0.994 98 E CA 1.499 58.032 56.400 0.222 0.000 0.801 98 E CB -0.014 29.753 29.700 0.112 0.000 0.743 98 E HN 0.341 nan 8.360 nan 0.000 0.453 99 K N 0.086 120.536 120.400 0.083 0.000 2.057 99 K HA -0.175 4.142 4.320 -0.005 0.000 0.207 99 K C 2.232 178.991 176.600 0.265 0.000 1.049 99 K CA 1.081 57.400 56.287 0.053 0.000 0.931 99 K CB -0.245 32.082 32.500 -0.288 0.000 0.714 99 K HN 0.129 nan 8.250 nan 0.000 0.440 100 L N 0.610 121.817 121.223 -0.027 0.000 2.013 100 L HA -0.174 4.162 4.340 -0.005 0.000 0.212 100 L C 1.859 178.620 176.870 -0.181 0.000 1.073 100 L CA 1.799 56.371 54.840 -0.445 0.000 0.753 100 L CB -0.528 40.986 42.059 -0.908 0.000 0.890 100 L HN 0.047 nan 8.230 nan 0.000 0.432 101 F N -1.592 118.404 119.950 0.077 0.000 2.259 101 F HA -0.106 4.419 4.527 -0.005 0.000 0.298 101 F C 2.352 178.268 175.800 0.193 0.000 1.088 101 F CA 1.231 59.330 58.000 0.165 0.000 1.358 101 F CB -0.787 38.327 39.000 0.190 0.000 1.040 101 F HN -0.120 nan 8.300 nan 0.000 0.505 102 V N -0.031 120.099 119.914 0.360 0.000 2.343 102 V HA -0.324 3.793 4.120 -0.005 0.000 0.247 102 V C 2.574 178.837 176.094 0.281 0.000 1.051 102 V CA 1.881 64.370 62.300 0.315 0.000 1.036 102 V CB -1.281 30.746 31.823 0.340 0.000 0.654 102 V HN 0.356 nan 8.190 nan 0.000 0.451 103 A N -0.424 122.583 122.820 0.311 0.000 1.898 103 A HA -0.182 4.134 4.320 -0.005 0.000 0.216 103 A C 2.241 179.931 177.584 0.176 0.000 1.181 103 A CA 2.020 54.202 52.037 0.241 0.000 0.620 103 A CB -0.543 18.651 19.000 0.324 0.000 0.819 103 A HN 0.518 nan 8.150 nan 0.000 0.442 104 L N -0.300 121.000 121.223 0.128 0.000 2.046 104 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 104 L C 2.329 179.253 176.870 0.091 0.000 1.077 104 L CA 1.582 56.453 54.840 0.052 0.000 0.747 104 L CB -0.204 41.841 42.059 -0.024 0.000 0.896 104 L HN 0.185 nan 8.230 nan 0.000 0.432 105 V N 0.082 120.105 119.914 0.181 0.000 2.358 105 V HA -0.289 3.828 4.120 -0.005 0.000 0.246 105 V C 2.501 178.679 176.094 0.140 0.000 1.047 105 V CA 2.118 64.531 62.300 0.187 0.000 1.035 105 V CB -0.535 31.441 31.823 0.254 0.000 0.658 105 V HN 0.580 nan 8.190 nan 0.000 0.452 106 E N -0.662 119.625 120.200 0.146 0.000 2.077 106 E HA -0.293 4.054 4.350 -0.005 0.000 0.193 106 E C 2.190 178.847 176.600 0.096 0.000 0.989 106 E CA 1.794 58.261 56.400 0.112 0.000 0.800 106 E CB -0.287 29.476 29.700 0.105 0.000 0.746 106 E HN 0.705 nan 8.360 nan 0.000 0.452 107 Y N 0.773 121.068 120.300 -0.008 0.000 2.128 107 Y HA -0.248 4.298 4.550 -0.006 0.000 0.284 107 Y C 2.223 178.087 175.900 -0.059 0.000 1.154 107 Y CA 2.173 60.252 58.100 -0.036 0.000 1.149 107 Y CB -0.147 38.273 38.460 -0.067 0.000 0.976 107 Y HN 0.046 nan 8.280 nan 0.000 0.505 108 M N -0.412 119.190 119.600 0.002 0.000 2.117 108 M HA -0.247 4.229 4.480 -0.005 0.000 0.262 108 M C 2.279 178.606 176.300 0.045 0.000 1.065 108 M CA 1.826 57.051 55.300 -0.126 0.000 1.114 108 M CB -0.313 32.120 32.600 -0.277 0.000 1.361 108 M HN 0.193 nan 8.290 nan 0.000 0.408 109 R N -0.098 120.431 120.500 0.048 0.000 2.092 109 R HA -0.049 4.288 4.340 -0.005 0.000 0.231 109 R C 2.205 178.516 176.300 0.017 0.000 1.119 109 R CA 1.402 57.541 56.100 0.065 0.000 0.970 109 R CB -0.369 29.973 30.300 0.071 0.000 0.864 109 R HN 0.357 nan 8.270 nan 0.000 0.440 110 A N 0.485 123.277 122.820 -0.046 0.000 2.119 110 A HA -0.005 4.312 4.320 -0.005 0.000 0.216 110 A C 1.208 178.720 177.584 -0.120 0.000 1.152 110 A CA 0.252 52.239 52.037 -0.083 0.000 0.708 110 A CB -0.027 18.907 19.000 -0.109 0.000 0.805 110 A HN 0.218 nan 8.150 nan 0.000 0.460 111 S N -0.885 114.726 115.700 -0.149 0.000 2.593 111 S HA 0.378 4.845 4.470 -0.005 0.000 0.269 111 S C 1.293 175.897 174.600 0.007 0.000 1.334 111 S CA 0.045 58.182 58.200 -0.106 0.000 1.015 111 S CB 1.034 64.234 63.200 -0.001 0.000 0.912 111 S HN 0.507 nan 8.310 nan 0.000 0.541 112 G N 2.012 110.819 108.800 0.011 0.000 3.061 112 G HA2 0.093 4.049 3.960 -0.005 0.000 0.208 112 G HA3 0.093 4.049 3.960 -0.005 0.000 0.208 112 G C 0.392 175.299 174.900 0.012 0.000 1.175 112 G CA 0.025 45.133 45.100 0.013 0.000 0.812 112 G HN 0.577 nan 8.290 nan 0.000 0.523 113 Q N 0.335 120.154 119.800 0.031 0.000 2.214 113 Q HA 0.260 4.597 4.340 -0.005 0.000 0.251 113 Q C 0.423 176.360 176.000 -0.105 0.000 0.936 113 Q CA -0.238 55.492 55.803 -0.122 0.000 0.894 113 Q CB 1.643 30.130 28.738 -0.418 0.000 1.252 113 Q HN 0.224 nan 8.270 nan 0.000 0.448 114 S N 1.205 116.796 115.700 -0.181 0.000 3.456 114 S HA 0.225 4.692 4.470 -0.005 0.000 0.229 114 S C 0.061 174.628 174.600 -0.054 0.000 1.416 114 S CA -0.433 57.723 58.200 -0.073 0.000 1.197 114 S CB -0.784 62.380 63.200 -0.060 0.000 1.201 114 S HN 0.269 nan 8.310 nan 0.000 0.479 115 F N 2.047 122.037 119.950 0.066 0.000 2.506 115 F HA 0.208 4.731 4.527 -0.006 0.000 0.351 115 F C 1.167 177.073 175.800 0.176 0.000 1.136 115 F CA -0.567 57.498 58.000 0.108 0.000 1.298 115 F CB 0.370 39.409 39.000 0.065 0.000 1.145 115 F HN 0.232 nan 8.300 nan 0.000 0.593 116 D N 1.267 121.969 120.400 0.503 0.000 2.563 116 D HA 0.111 4.748 4.640 -0.005 0.000 0.222 116 D C 0.846 177.458 176.300 0.520 0.000 1.145 116 D CA 0.162 54.406 54.000 0.407 0.000 1.001 116 D CB 0.202 41.206 40.800 0.340 0.000 1.049 116 D HN 0.418 nan 8.370 nan 0.000 0.515 117 S N 2.118 118.066 115.700 0.413 0.000 2.383 117 S HA -0.284 4.183 4.470 -0.005 0.000 0.229 117 S C 1.823 176.635 174.600 0.354 0.000 1.030 117 S CA 1.412 59.843 58.200 0.386 0.000 1.002 117 S CB -0.168 63.181 63.200 0.249 0.000 0.829 117 S HN 0.752 nan 8.310 nan 0.000 0.467 118 Q N 1.313 121.261 119.800 0.246 0.000 2.170 118 Q HA -0.050 4.287 4.340 -0.005 0.000 0.203 118 Q C 1.817 177.901 176.000 0.140 0.000 0.976 118 Q CA 1.749 57.655 55.803 0.170 0.000 0.858 118 Q CB -0.379 28.425 28.738 0.111 0.000 0.907 118 Q HN 0.347 nan 8.270 nan 0.000 0.433 119 S N 0.066 115.849 115.700 0.137 0.000 2.406 119 S HA -0.072 4.395 4.470 -0.005 0.000 0.228 119 S C 0.998 175.550 174.600 -0.079 0.000 1.020 119 S CA 0.998 59.165 58.200 -0.055 0.000 0.965 119 S CB -0.296 62.834 63.200 -0.116 0.000 0.798 119 S HN 0.564 nan 8.310 nan 0.000 0.488 120 W N 1.934 123.415 121.300 0.303 0.000 2.436 120 W HA 0.005 4.663 4.660 -0.003 0.000 0.284 120 W C 2.241 178.951 176.519 0.318 0.000 1.225 120 W CA 0.381 57.976 57.345 0.416 0.000 1.271 120 W CB -0.336 29.347 29.460 0.372 0.000 1.114 120 W HN 0.246 nan 8.180 nan 0.000 0.559 121 D N 0.271 120.896 120.400 0.375 0.000 2.097 121 D HA -0.160 4.476 4.640 -0.005 0.000 0.195 121 D C 2.169 178.518 176.300 0.082 0.000 0.989 121 D CA 1.257 55.394 54.000 0.229 0.000 0.827 121 D CB 0.076 40.982 40.800 0.177 0.000 0.966 121 D HN -0.043 nan 8.370 nan 0.000 0.456 122 R N -0.059 120.455 120.500 0.023 0.000 2.083 122 R HA -0.153 4.184 4.340 -0.005 0.000 0.237 122 R C 2.421 178.635 176.300 -0.143 0.000 1.137 122 R CA 0.602 56.655 56.100 -0.078 0.000 0.951 122 R CB -1.456 28.773 30.300 -0.119 0.000 0.851 122 R HN 0.328 nan 8.270 nan 0.000 0.434 123 F N 1.328 121.093 119.950 -0.309 0.000 2.095 123 F HA -0.144 4.379 4.527 -0.007 0.000 0.298 123 F C 2.269 177.772 175.800 -0.496 0.000 1.104 123 F CA 1.836 59.614 58.000 -0.370 0.000 1.232 123 F CB -0.775 38.054 39.000 -0.285 0.000 0.987 123 F HN 0.093 nan 8.300 nan 0.000 0.475 124 G N 0.399 108.802 108.800 -0.663 0.000 2.418 124 G HA2 -0.348 3.608 3.960 -0.005 0.000 0.217 124 G HA3 -0.348 3.608 3.960 -0.005 0.000 0.217 124 G C 1.605 176.121 174.900 -0.640 0.000 1.158 124 G CA 1.111 45.438 45.100 -1.288 0.000 0.771 124 G HN 0.547 nan 8.290 nan 0.000 0.545 125 K N 0.294 120.492 120.400 -0.336 0.000 2.097 125 K HA 0.003 4.320 4.320 -0.005 0.000 0.205 125 K C 2.050 178.491 176.600 -0.264 0.000 1.050 125 K CA 1.488 57.644 56.287 -0.219 0.000 0.938 125 K CB -0.281 32.148 32.500 -0.119 0.000 0.718 125 K HN 0.111 nan 8.250 nan 0.000 0.442 126 N N 0.910 119.417 118.700 -0.322 0.000 2.244 126 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 126 N C 1.678 176.962 175.510 -0.376 0.000 1.016 126 N CA 0.918 53.786 53.050 -0.304 0.000 0.866 126 N CB -0.290 38.030 38.487 -0.277 0.000 0.980 126 N HN 0.174 nan 8.380 nan 0.000 0.430 127 L N 0.898 121.775 121.223 -0.576 0.000 2.056 127 L HA -0.040 4.297 4.340 -0.005 0.000 0.207 127 L C 2.015 178.649 176.870 -0.394 0.000 1.078 127 L CA 1.164 55.669 54.840 -0.557 0.000 0.749 127 L CB -0.591 40.993 42.059 -0.791 0.000 0.901 127 L HN -0.124 nan 8.230 nan 0.000 0.433 128 V N -0.792 118.919 119.914 -0.339 0.000 2.287 128 V HA -0.314 3.802 4.120 -0.005 0.000 0.248 128 V C 2.588 178.560 176.094 -0.203 0.000 1.053 128 V CA 1.994 64.154 62.300 -0.233 0.000 1.027 128 V CB -0.717 31.020 31.823 -0.142 0.000 0.646 128 V HN 0.531 nan 8.190 nan 0.000 0.447 129 S N 0.067 115.653 115.700 -0.190 0.000 2.368 129 S HA -0.180 4.287 4.470 -0.005 0.000 0.225 129 S C 2.181 176.689 174.600 -0.153 0.000 1.030 129 S CA 1.438 59.548 58.200 -0.150 0.000 0.999 129 S CB -0.494 62.626 63.200 -0.135 0.000 0.844 129 S HN 0.672 nan 8.310 nan 0.000 0.459 130 A N 1.327 124.036 122.820 -0.185 0.000 1.930 130 A HA 0.047 4.364 4.320 -0.005 0.000 0.217 130 A C 2.103 179.583 177.584 -0.174 0.000 1.175 130 A CA 1.000 52.937 52.037 -0.167 0.000 0.627 130 A CB -0.669 18.224 19.000 -0.177 0.000 0.815 130 A HN 0.446 nan 8.150 nan 0.000 0.443 131 L N -0.489 120.594 121.223 -0.234 0.000 2.046 131 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 131 L C 2.848 179.611 176.870 -0.179 0.000 1.077 131 L CA 1.443 56.128 54.840 -0.259 0.000 0.747 131 L CB -0.483 41.319 42.059 -0.429 0.000 0.896 131 L HN 0.310 nan 8.230 nan 0.000 0.432 132 S N -0.624 114.984 115.700 -0.153 0.000 2.356 132 S HA -0.171 4.296 4.470 -0.005 0.000 0.223 132 S C 2.197 176.746 174.600 -0.086 0.000 1.032 132 S CA 1.594 59.731 58.200 -0.105 0.000 1.005 132 S CB -0.160 62.986 63.200 -0.091 0.000 0.867 132 S HN 0.352 nan 8.310 nan 0.000 0.449 133 S N 1.444 117.090 115.700 -0.090 0.000 2.399 133 S HA 0.015 4.482 4.470 -0.005 0.000 0.231 133 S C 1.927 176.488 174.600 -0.065 0.000 1.022 133 S CA 0.897 59.054 58.200 -0.072 0.000 0.983 133 S CB -0.285 62.871 63.200 -0.074 0.000 0.803 133 S HN 0.596 nan 8.310 nan 0.000 0.480 134 A N 0.070 122.843 122.820 -0.078 0.000 2.238 134 A HA 0.506 4.823 4.320 -0.005 0.000 0.208 134 A C 1.600 179.150 177.584 -0.056 0.000 1.177 134 A CA 0.847 52.845 52.037 -0.066 0.000 0.804 134 A CB -0.505 18.449 19.000 -0.076 0.000 0.823 134 A HN 0.793 nan 8.150 nan 0.000 0.482 135 G N -1.694 107.071 108.800 -0.059 0.000 2.184 135 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.206 135 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.206 135 G C 0.241 175.115 174.900 -0.043 0.000 0.995 135 G CA 0.075 45.149 45.100 -0.043 0.000 0.651 135 G HN 0.535 nan 8.290 nan 0.000 0.511 136 M N 2.367 121.928 119.600 -0.065 0.000 2.239 136 M HA 0.421 4.898 4.480 -0.005 0.000 0.348 136 M C 1.282 177.556 176.300 -0.044 0.000 1.239 136 M CA -0.171 55.093 55.300 -0.059 0.000 1.114 136 M CB 0.382 32.914 32.600 -0.113 0.000 1.641 136 M HN 0.377 nan 8.290 nan 0.000 0.453 137 K N 0.000 120.389 120.400 -0.019 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 137 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 137 K CB 0.000 32.502 32.500 0.003 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543