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 2qfk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF NLMMEVADRA TDCVPLASDA 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 -0.004 0.000 0.244 1 G C 0.000 175.026 174.900 0.210 0.000 0.946 1 G CA 0.000 45.190 45.100 0.150 0.000 0.502 2 F N 1.161 121.112 119.950 0.003 0.000 2.069 2 F HA 0.037 4.561 4.527 -0.005 0.000 0.298 2 F C 2.736 178.523 175.800 -0.021 0.000 1.113 2 F CA 2.319 60.259 58.000 -0.101 0.000 1.214 2 F CB 0.146 38.952 39.000 -0.323 0.000 0.978 2 F HN 0.231 nan 8.300 nan 0.000 0.474 3 K N 0.024 120.443 120.400 0.032 0.000 2.063 3 K HA -0.246 4.071 4.320 -0.004 0.000 0.208 3 K C 2.059 178.643 176.600 -0.027 0.000 1.048 3 K CA 1.628 57.888 56.287 -0.046 0.000 0.928 3 K CB -0.805 31.706 32.500 0.018 0.000 0.713 3 K HN 0.329 nan 8.250 nan 0.000 0.442 4 Q N 1.709 121.525 119.800 0.026 0.000 2.124 4 Q HA -0.149 4.188 4.340 -0.004 0.000 0.202 4 Q C 1.313 177.344 176.000 0.051 0.000 0.977 4 Q CA 1.781 57.602 55.803 0.031 0.000 0.850 4 Q CB -0.206 28.552 28.738 0.033 0.000 0.901 4 Q HN 0.207 nan 8.270 nan 0.000 0.429 5 D N -0.222 120.258 120.400 0.134 0.000 2.144 5 D HA -0.142 4.496 4.640 -0.004 0.000 0.199 5 D C 1.868 178.272 176.300 0.172 0.000 0.984 5 D CA 1.207 55.367 54.000 0.267 0.000 0.834 5 D CB -0.204 41.003 40.800 0.677 0.000 0.955 5 D HN 0.384 nan 8.370 nan 0.000 0.465 6 I N 1.249 121.866 120.570 0.078 0.000 2.163 6 I HA -0.297 3.870 4.170 -0.004 0.000 0.243 6 I C 2.502 178.629 176.117 0.018 0.000 1.085 6 I CA 1.222 62.532 61.300 0.017 0.000 1.347 6 I CB -0.262 37.668 38.000 -0.117 0.000 1.044 6 I HN -0.060 nan 8.210 nan 0.000 0.408 7 A N 0.278 123.105 122.820 0.012 0.000 1.902 7 A HA -0.207 4.110 4.320 -0.004 0.000 0.217 7 A C 2.388 179.990 177.584 0.030 0.000 1.181 7 A CA 2.464 54.512 52.037 0.018 0.000 0.623 7 A CB -1.113 17.894 19.000 0.011 0.000 0.818 7 A HN 0.395 nan 8.150 nan 0.000 0.443 8 T N 0.455 115.022 114.554 0.022 0.000 2.652 8 T HA -0.139 4.208 4.350 -0.004 0.000 0.267 8 T C 1.813 176.546 174.700 0.055 0.000 1.039 8 T CA 1.674 63.787 62.100 0.021 0.000 1.153 8 T CB -0.449 68.375 68.868 -0.074 0.000 0.863 8 T HN 0.431 nan 8.240 nan 0.000 0.428 9 I N 0.595 121.141 120.570 -0.041 0.000 2.179 9 I HA -0.183 3.984 4.170 -0.004 0.000 0.242 9 I C 2.783 178.962 176.117 0.103 0.000 1.088 9 I CA 1.391 62.634 61.300 -0.095 0.000 1.357 9 I CB -0.351 37.537 38.000 -0.187 0.000 1.051 9 I HN 0.121 nan 8.210 nan 0.000 0.409 10 R N 0.618 121.160 120.500 0.070 0.000 2.152 10 R HA -0.113 4.224 4.340 -0.004 0.000 0.232 10 R C 2.304 178.653 176.300 0.082 0.000 1.117 10 R CA 1.268 57.411 56.100 0.073 0.000 0.981 10 R CB -0.627 29.703 30.300 0.049 0.000 0.870 10 R HN 0.465 nan 8.270 nan 0.000 0.451 11 G N 0.018 108.876 108.800 0.097 0.000 2.509 11 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.218 11 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.218 11 G C 0.276 175.234 174.900 0.097 0.000 1.124 11 G CA 0.622 45.775 45.100 0.088 0.000 0.776 11 G HN 0.206 nan 8.290 nan 0.000 0.547 12 D N -1.262 119.231 120.400 0.156 0.000 3.256 12 D HA 0.109 4.747 4.640 -0.004 0.000 0.332 12 D C 1.310 177.671 176.300 0.101 0.000 1.327 12 D CA -0.492 53.558 54.000 0.083 0.000 0.735 12 D CB -0.237 40.562 40.800 -0.002 0.000 1.280 12 D HN 0.043 nan 8.370 nan 0.000 0.572 13 L N 0.448 121.720 121.223 0.083 0.000 2.056 13 L HA 0.086 4.424 4.340 -0.004 0.000 0.207 13 L C 2.336 179.181 176.870 -0.042 0.000 1.078 13 L CA 1.142 56.022 54.840 0.066 0.000 0.749 13 L CB 0.051 42.144 42.059 0.056 0.000 0.901 13 L HN 0.086 nan 8.230 nan 0.000 0.433 14 R N -1.095 119.367 120.500 -0.064 0.000 2.081 14 R HA -0.163 4.174 4.340 -0.004 0.000 0.235 14 R C 2.089 178.294 176.300 -0.159 0.000 1.131 14 R CA 2.107 58.138 56.100 -0.115 0.000 0.960 14 R CB -0.297 29.955 30.300 -0.079 0.000 0.856 14 R HN 0.398 nan 8.270 nan 0.000 0.436 15 T N -0.263 114.196 114.554 -0.158 0.000 2.708 15 T HA -0.154 4.193 4.350 -0.004 0.000 0.266 15 T C 1.383 175.922 174.700 -0.269 0.000 1.037 15 T CA 1.468 63.440 62.100 -0.214 0.000 1.146 15 T CB -0.398 68.303 68.868 -0.278 0.000 0.865 15 T HN 0.247 nan 8.240 nan 0.000 0.435 16 Y N 1.524 121.690 120.300 -0.224 0.000 2.181 16 Y HA 0.055 4.603 4.550 -0.004 0.000 0.288 16 Y C 2.733 178.194 175.900 -0.731 0.000 1.146 16 Y CA 0.405 58.283 58.100 -0.370 0.000 1.164 16 Y CB -0.991 37.303 38.460 -0.276 0.000 0.982 16 Y HN 0.196 nan 8.280 nan 0.000 0.515 17 A N -0.064 122.350 122.820 -0.677 0.000 1.883 17 A HA -0.268 4.050 4.320 -0.004 0.000 0.217 17 A C 2.129 179.266 177.584 -0.744 0.000 1.186 17 A CA 1.984 53.243 52.037 -1.298 0.000 0.624 17 A CB -0.727 17.827 19.000 -0.743 0.000 0.822 17 A HN 0.544 nan 8.150 nan 0.000 0.444 18 Q N -0.673 118.887 119.800 -0.401 0.000 2.079 18 Q HA -0.165 4.172 4.340 -0.004 0.000 0.200 18 Q C 1.535 177.508 176.000 -0.046 0.000 0.974 18 Q CA 1.424 57.144 55.803 -0.139 0.000 0.840 18 Q CB -0.227 28.519 28.738 0.013 0.000 0.898 18 Q HN 0.591 nan 8.270 nan 0.000 0.430 19 D N 0.607 120.905 120.400 -0.170 0.000 2.117 19 D HA -0.088 4.549 4.640 -0.004 0.000 0.198 19 D C 1.860 177.996 176.300 -0.275 0.000 0.982 19 D CA 0.920 54.834 54.000 -0.143 0.000 0.828 19 D CB -0.070 40.681 40.800 -0.082 0.000 0.967 19 D HN 0.230 nan 8.370 nan 0.000 0.464 20 I N -0.037 120.215 120.570 -0.529 0.000 2.252 20 I HA -0.212 3.955 4.170 -0.004 0.000 0.245 20 I C 2.178 178.263 176.117 -0.052 0.000 1.102 20 I CA 0.549 61.568 61.300 -0.468 0.000 1.385 20 I CB -0.170 37.506 38.000 -0.539 0.000 1.064 20 I HN -0.115 nan 8.210 nan 0.000 0.414 21 F N 1.582 121.454 119.950 -0.129 0.000 2.134 21 F HA -0.177 4.347 4.527 -0.005 0.000 0.299 21 F C 2.186 178.075 175.800 0.148 0.000 1.097 21 F CA 1.579 59.628 58.000 0.082 0.000 1.264 21 F CB -0.193 38.792 39.000 -0.025 0.000 1.001 21 F HN -0.116 nan 8.300 nan 0.000 0.479 22 L N -0.319 120.987 121.223 0.139 0.000 2.046 22 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 22 L C 2.798 179.642 176.870 -0.044 0.000 1.077 22 L CA 1.147 56.000 54.840 0.023 0.000 0.747 22 L CB -1.212 40.878 42.059 0.051 0.000 0.896 22 L HN 0.213 nan 8.230 nan 0.000 0.432 23 A N 0.069 122.891 122.820 0.004 0.000 1.908 23 A HA -0.293 4.025 4.320 -0.004 0.000 0.218 23 A C 2.177 179.787 177.584 0.043 0.000 1.181 23 A CA 1.823 53.881 52.037 0.035 0.000 0.627 23 A CB -0.891 18.170 19.000 0.101 0.000 0.818 23 A HN 0.422 nan 8.150 nan 0.000 0.445 24 F N 0.784 120.672 119.950 -0.104 0.000 2.069 24 F HA -0.183 4.342 4.527 -0.003 0.000 0.298 24 F C 1.913 177.669 175.800 -0.073 0.000 1.113 24 F CA 1.896 59.856 58.000 -0.067 0.000 1.214 24 F CB -0.580 38.317 39.000 -0.172 0.000 0.978 24 F HN 0.145 nan 8.300 nan 0.000 0.474 25 L N 0.199 121.086 121.223 -0.561 0.000 2.083 25 L HA -0.237 4.100 4.340 -0.004 0.000 0.209 25 L C 2.182 178.876 176.870 -0.294 0.000 1.083 25 L CA 1.323 55.828 54.840 -0.559 0.000 0.752 25 L CB -0.854 40.953 42.059 -0.420 0.000 0.899 25 L HN 0.229 nan 8.230 nan 0.000 0.433 26 N N 0.126 118.704 118.700 -0.204 0.000 2.300 26 N HA -0.156 4.581 4.740 -0.004 0.000 0.179 26 N C 1.751 177.154 175.510 -0.179 0.000 1.016 26 N CA 0.920 53.881 53.050 -0.148 0.000 0.876 26 N CB -0.031 38.396 38.487 -0.101 0.000 0.979 26 N HN 0.326 nan 8.380 nan 0.000 0.432 27 K N -0.168 120.089 120.400 -0.237 0.000 2.155 27 K HA -0.065 4.252 4.320 -0.004 0.000 0.203 27 K C -0.285 175.927 176.600 -0.647 0.000 1.052 27 K CA 0.959 56.986 56.287 -0.434 0.000 0.948 27 K CB 0.145 32.340 32.500 -0.507 0.000 0.728 27 K HN 0.088 nan 8.250 nan 0.000 0.448 28 Y N 0.343 120.552 120.300 -0.153 0.000 2.748 28 Y HA 0.275 4.822 4.550 -0.004 0.000 0.359 28 Y C -2.068 173.714 175.900 -0.196 0.000 1.030 28 Y CA -2.648 55.360 58.100 -0.154 0.000 1.169 28 Y CB 1.392 39.751 38.460 -0.168 0.000 1.127 28 Y HN 0.097 nan 8.280 nan 0.000 0.644 29 P HA -0.166 nan 4.420 nan 0.000 0.218 29 P C 0.829 178.126 177.300 -0.004 0.000 1.148 29 P CA 1.512 64.588 63.100 -0.041 0.000 0.822 29 P CB 0.578 32.258 31.700 -0.033 0.000 0.784 30 D N -0.052 120.368 120.400 0.033 0.000 2.182 30 D HA -0.155 4.483 4.640 -0.004 0.000 0.201 30 D C 1.805 178.143 176.300 0.063 0.000 0.986 30 D CA 0.943 54.966 54.000 0.039 0.000 0.847 30 D CB -0.354 40.485 40.800 0.065 0.000 0.942 30 D HN 0.251 nan 8.370 nan 0.000 0.467 31 E N 0.403 120.656 120.200 0.087 0.000 2.268 31 E HA -0.134 4.214 4.350 -0.004 0.000 0.195 31 E C 1.993 178.800 176.600 0.345 0.000 0.995 31 E CA 0.133 56.672 56.400 0.232 0.000 0.836 31 E CB -0.134 29.506 29.700 -0.100 0.000 0.763 31 E HN 0.344 nan 8.360 nan 0.000 0.491 32 R N 1.206 121.810 120.500 0.173 0.000 2.152 32 R HA -0.082 4.255 4.340 -0.004 0.000 0.232 32 R C 2.068 178.533 176.300 0.274 0.000 1.117 32 R CA 0.835 57.110 56.100 0.291 0.000 0.981 32 R CB 0.028 30.413 30.300 0.142 0.000 0.870 32 R HN 0.054 nan 8.270 nan 0.000 0.451 33 R N -0.921 119.613 120.500 0.056 0.000 2.200 33 R HA -0.176 4.161 4.340 -0.004 0.000 0.234 33 R C 1.426 177.577 176.300 -0.248 0.000 1.127 33 R CA 1.415 57.436 56.100 -0.132 0.000 0.989 33 R CB -0.229 29.911 30.300 -0.267 0.000 0.869 33 R HN 0.364 nan 8.270 nan 0.000 0.459 34 Y N -0.882 119.364 120.300 -0.089 0.000 2.516 34 Y HA -0.006 4.542 4.550 -0.004 0.000 0.291 34 Y C 0.318 175.831 175.900 -0.643 0.000 1.131 34 Y CA 0.409 58.270 58.100 -0.399 0.000 1.281 34 Y CB 0.253 38.363 38.460 -0.584 0.000 1.013 34 Y HN -0.103 nan 8.280 nan 0.000 0.554 35 F N 0.474 120.471 119.950 0.079 0.000 2.449 35 F HA 0.286 4.810 4.527 -0.005 0.000 0.344 35 F C 1.115 176.805 175.800 -0.184 0.000 1.180 35 F CA -1.600 56.296 58.000 -0.174 0.000 1.209 35 F CB 0.306 39.119 39.000 -0.313 0.000 1.440 35 F HN -0.106 nan 8.300 nan 0.000 0.526 36 K N 0.053 120.431 120.400 -0.036 0.000 2.090 36 K HA -0.342 3.975 4.320 -0.004 0.000 0.218 36 K C 0.732 177.347 176.600 0.026 0.000 1.055 36 K CA 2.631 58.909 56.287 -0.014 0.000 0.941 36 K CB -0.560 31.919 32.500 -0.036 0.000 0.722 36 K HN 0.465 nan 8.250 nan 0.000 0.458 37 N N -0.805 117.890 118.700 -0.007 0.000 2.521 37 N HA -0.020 4.717 4.740 -0.004 0.000 0.188 37 N C 0.333 176.029 175.510 0.310 0.000 1.146 37 N CA 0.152 53.261 53.050 0.098 0.000 0.893 37 N CB 0.153 38.697 38.487 0.095 0.000 0.975 37 N HN 0.259 nan 8.380 nan 0.000 0.451 38 Y N -0.279 120.131 120.300 0.184 0.000 2.481 38 Y HA 0.247 4.794 4.550 -0.005 0.000 0.258 38 Y C 0.842 176.791 175.900 0.080 0.000 1.103 38 Y CA -0.862 57.327 58.100 0.148 0.000 1.287 38 Y CB -0.467 38.139 38.460 0.242 0.000 1.108 38 Y HN -0.217 nan 8.280 nan 0.000 0.529 39 V N 0.978 121.021 119.914 0.214 0.000 2.673 39 V HA 0.267 4.385 4.120 -0.004 0.000 0.303 39 V C 1.360 177.499 176.094 0.076 0.000 1.046 39 V CA 1.164 63.533 62.300 0.116 0.000 1.126 39 V CB 0.211 32.078 31.823 0.074 0.000 0.934 39 V HN 0.698 nan 8.190 nan 0.000 0.487 40 G N 3.312 112.138 108.800 0.042 0.000 2.153 40 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.252 40 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.252 40 G C 0.050 174.954 174.900 0.007 0.000 0.994 40 G CA 0.045 45.156 45.100 0.019 0.000 0.698 40 G HN 0.555 nan 8.290 nan 0.000 0.521 41 K N 0.768 121.168 120.400 0.001 0.000 2.270 41 K HA 0.617 4.934 4.320 -0.004 0.000 0.255 41 K C 0.658 177.213 176.600 -0.075 0.000 0.936 41 K CA -0.015 56.250 56.287 -0.037 0.000 0.809 41 K CB 1.905 34.379 32.500 -0.045 0.000 1.131 41 K HN 0.498 nan 8.250 nan 0.000 0.427 42 S N 0.683 116.332 115.700 -0.084 0.000 2.624 42 S HA 0.108 4.576 4.470 -0.004 0.000 0.263 42 S C 0.613 175.119 174.600 -0.156 0.000 1.287 42 S CA -0.273 57.869 58.200 -0.098 0.000 0.990 42 S CB 0.689 63.844 63.200 -0.074 0.000 0.950 42 S HN 0.435 nan 8.310 nan 0.000 0.561 43 D N 0.712 121.024 120.400 -0.147 0.000 2.116 43 D HA -0.119 4.518 4.640 -0.004 0.000 0.193 43 D C 2.088 178.268 176.300 -0.200 0.000 0.998 43 D CA 1.451 55.338 54.000 -0.189 0.000 0.836 43 D CB -0.287 40.443 40.800 -0.117 0.000 0.951 43 D HN 0.531 nan 8.370 nan 0.000 0.449 44 Q N 0.537 120.258 119.800 -0.131 0.000 2.119 44 Q HA -0.107 4.230 4.340 -0.004 0.000 0.201 44 Q C 2.101 178.027 176.000 -0.124 0.000 0.972 44 Q CA 0.840 56.578 55.803 -0.108 0.000 0.847 44 Q CB -0.219 28.477 28.738 -0.070 0.000 0.903 44 Q HN 0.547 nan 8.270 nan 0.000 0.433 45 E N 0.462 120.583 120.200 -0.131 0.000 2.051 45 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 45 E C 2.203 178.689 176.600 -0.190 0.000 0.991 45 E CA 0.677 57.005 56.400 -0.120 0.000 0.799 45 E CB -0.101 29.542 29.700 -0.096 0.000 0.748 45 E HN 0.253 nan 8.360 nan 0.000 0.449 46 L N 0.896 121.908 121.223 -0.352 0.000 2.083 46 L HA -0.202 4.136 4.340 -0.004 0.000 0.209 46 L C 2.245 178.782 176.870 -0.556 0.000 1.083 46 L CA 1.235 55.659 54.840 -0.693 0.000 0.752 46 L CB -0.266 40.997 42.059 -1.328 0.000 0.899 46 L HN 0.033 nan 8.230 nan 0.000 0.433 47 K N -0.874 119.327 120.400 -0.331 0.000 2.442 47 K HA -0.028 4.290 4.320 -0.004 0.000 0.198 47 K C 1.460 178.060 176.600 0.001 0.000 1.042 47 K CA 0.565 56.817 56.287 -0.058 0.000 0.958 47 K CB 0.078 32.552 32.500 -0.043 0.000 0.766 47 K HN 0.086 nan 8.250 nan 0.000 0.474 48 S N 0.400 116.078 115.700 -0.037 0.000 2.575 48 S HA 0.267 4.734 4.470 -0.004 0.000 0.237 48 S C -0.077 174.535 174.600 0.020 0.000 0.975 48 S CA -0.226 57.972 58.200 -0.003 0.000 0.960 48 S CB 0.256 63.446 63.200 -0.017 0.000 0.822 48 S HN 0.157 nan 8.310 nan 0.000 0.472 49 M N 1.211 120.835 119.600 0.040 0.000 2.101 49 M HA 0.391 4.868 4.480 -0.004 0.000 0.340 49 M C 1.208 177.602 176.300 0.157 0.000 1.057 49 M CA -0.472 54.882 55.300 0.091 0.000 0.984 49 M CB 1.464 34.115 32.600 0.086 0.000 1.560 49 M HN 0.246 nan 8.290 nan 0.000 0.435 50 A N 4.199 127.093 122.820 0.123 0.000 1.881 50 A HA -0.209 4.108 4.320 -0.004 0.000 0.219 50 A C 1.922 179.591 177.584 0.140 0.000 1.215 50 A CA 2.004 54.107 52.037 0.111 0.000 0.648 50 A CB -0.371 18.680 19.000 0.085 0.000 0.832 50 A HN 0.855 nan 8.150 nan 0.000 0.455 51 K N -1.967 118.543 120.400 0.184 0.000 2.211 51 K HA -0.079 4.238 4.320 -0.004 0.000 0.203 51 K C 1.748 178.526 176.600 0.298 0.000 1.050 51 K CA 1.299 57.715 56.287 0.215 0.000 0.945 51 K CB -0.289 32.342 32.500 0.218 0.000 0.732 51 K HN 0.529 nan 8.250 nan 0.000 0.451 52 F N 1.252 121.308 119.950 0.177 0.000 2.075 52 F HA -0.146 4.378 4.527 -0.004 0.000 0.297 52 F C 2.133 177.910 175.800 -0.038 0.000 1.113 52 F CA 1.927 59.943 58.000 0.027 0.000 1.218 52 F CB -0.734 38.132 39.000 -0.224 0.000 0.984 52 F HN -0.007 nan 8.300 nan 0.000 0.472 53 G N -0.683 108.132 108.800 0.025 0.000 2.433 53 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.216 53 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.216 53 G C 1.258 176.084 174.900 -0.124 0.000 1.186 53 G CA 1.096 46.144 45.100 -0.088 0.000 0.779 53 G HN 0.444 nan 8.290 nan 0.000 0.543 54 D N -0.657 119.729 120.400 -0.024 0.000 2.097 54 D HA -0.180 4.457 4.640 -0.004 0.000 0.195 54 D C 2.045 178.339 176.300 -0.010 0.000 0.989 54 D CA 1.465 55.463 54.000 -0.004 0.000 0.827 54 D CB -0.457 40.368 40.800 0.042 0.000 0.966 54 D HN 0.492 nan 8.370 nan 0.000 0.456 55 H N -0.689 118.322 119.070 -0.098 0.000 2.270 55 H HA -0.142 4.411 4.556 -0.005 0.000 0.299 55 H C 1.929 177.116 175.328 -0.235 0.000 1.077 55 H CA 2.443 58.421 56.048 -0.117 0.000 1.294 55 H CB -0.320 29.414 29.762 -0.047 0.000 1.371 55 H HN 0.308 nan 8.280 nan 0.000 0.491 56 T N -1.211 112.874 114.554 -0.782 0.000 2.788 56 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 56 T C 1.890 176.387 174.700 -0.338 0.000 1.044 56 T CA 1.610 63.204 62.100 -0.844 0.000 1.139 56 T CB -0.419 67.828 68.868 -1.035 0.000 0.867 56 T HN 0.537 nan 8.240 nan 0.000 0.454 57 E N 1.401 121.453 120.200 -0.247 0.000 2.051 57 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 57 E C 2.273 178.858 176.600 -0.025 0.000 0.991 57 E CA 1.077 57.419 56.400 -0.097 0.000 0.799 57 E CB -0.134 29.520 29.700 -0.075 0.000 0.748 57 E HN 0.551 nan 8.360 nan 0.000 0.449 58 K N -0.048 120.324 120.400 -0.046 0.000 2.097 58 K HA -0.104 4.213 4.320 -0.004 0.000 0.206 58 K C 2.144 178.744 176.600 -0.000 0.000 1.049 58 K CA 1.253 57.540 56.287 0.000 0.000 0.933 58 K CB -0.015 32.502 32.500 0.029 0.000 0.717 58 K HN 0.048 nan 8.250 nan 0.000 0.442 59 V N 0.736 120.609 119.914 -0.069 0.000 2.287 59 V HA -0.245 3.872 4.120 -0.004 0.000 0.248 59 V C 1.921 177.940 176.094 -0.126 0.000 1.053 59 V CA 1.839 64.077 62.300 -0.102 0.000 1.027 59 V CB -0.469 31.205 31.823 -0.247 0.000 0.646 59 V HN 0.198 nan 8.190 nan 0.000 0.447 60 F N 0.142 120.021 119.950 -0.117 0.000 2.367 60 F HA -0.027 4.498 4.527 -0.003 0.000 0.298 60 F C 2.351 178.141 175.800 -0.017 0.000 1.094 60 F CA 0.849 58.808 58.000 -0.068 0.000 1.409 60 F CB -0.403 38.530 39.000 -0.112 0.000 1.064 60 F HN 0.164 nan 8.300 nan 0.000 0.528 61 N N 0.530 119.302 118.700 0.120 0.000 2.069 61 N HA -0.189 4.548 4.740 -0.004 0.000 0.191 61 N C 1.897 177.447 175.510 0.066 0.000 1.031 61 N CA 1.222 54.319 53.050 0.078 0.000 0.852 61 N CB -0.746 37.773 38.487 0.053 0.000 1.018 61 N HN 0.213 nan 8.380 nan 0.000 0.423 62 L N 0.913 122.169 121.223 0.054 0.000 2.072 62 L HA 0.077 4.415 4.340 -0.004 0.000 0.205 62 L C 2.253 179.178 176.870 0.092 0.000 1.079 62 L CA 1.252 56.133 54.840 0.069 0.000 0.752 62 L CB -0.606 41.497 42.059 0.074 0.000 0.906 62 L HN 0.158 nan 8.230 nan 0.000 0.436 63 M N -1.635 117.998 119.600 0.054 0.000 2.108 63 M HA -0.256 4.221 4.480 -0.004 0.000 0.261 63 M C 1.987 178.398 176.300 0.185 0.000 1.066 63 M CA 1.762 57.139 55.300 0.129 0.000 1.107 63 M CB -0.021 32.535 32.600 -0.073 0.000 1.356 63 M HN 0.282 nan 8.290 nan 0.000 0.406 64 M N -0.015 119.656 119.600 0.119 0.000 2.175 64 M HA -0.156 4.321 4.480 -0.004 0.000 0.264 64 M C 1.766 178.103 176.300 0.062 0.000 1.063 64 M CA 1.655 57.013 55.300 0.098 0.000 1.119 64 M CB -1.384 31.267 32.600 0.086 0.000 1.377 64 M HN 0.351 nan 8.290 nan 0.000 0.415 65 E N -0.204 120.041 120.200 0.075 0.000 2.047 65 E HA -0.130 4.218 4.350 -0.004 0.000 0.191 65 E C 2.137 178.789 176.600 0.087 0.000 0.987 65 E CA 1.185 57.624 56.400 0.065 0.000 0.799 65 E CB -0.046 29.692 29.700 0.065 0.000 0.752 65 E HN 0.245 nan 8.360 nan 0.000 0.449 66 V N 1.541 121.542 119.914 0.145 0.000 2.332 66 V HA -0.306 3.811 4.120 -0.004 0.000 0.248 66 V C 2.363 178.591 176.094 0.223 0.000 1.055 66 V CA 1.937 64.368 62.300 0.218 0.000 1.038 66 V CB -0.801 31.210 31.823 0.313 0.000 0.651 66 V HN 0.319 nan 8.190 nan 0.000 0.450 67 A N -0.265 122.607 122.820 0.087 0.000 1.902 67 A HA -0.285 4.032 4.320 -0.004 0.000 0.217 67 A C 2.102 179.629 177.584 -0.095 0.000 1.181 67 A CA 2.076 53.931 52.037 -0.304 0.000 0.623 67 A CB -0.685 17.955 19.000 -0.601 0.000 0.818 67 A HN 0.530 nan 8.150 nan 0.000 0.443 68 D N -0.593 119.773 120.400 -0.056 0.000 2.144 68 D HA -0.089 4.548 4.640 -0.004 0.000 0.199 68 D C 2.071 178.385 176.300 0.023 0.000 0.984 68 D CA 0.915 54.900 54.000 -0.025 0.000 0.834 68 D CB -0.158 40.634 40.800 -0.013 0.000 0.955 68 D HN 0.428 nan 8.370 nan 0.000 0.465 69 R N -0.057 120.471 120.500 0.046 0.000 2.299 69 R HA 0.263 4.601 4.340 -0.004 0.000 0.197 69 R C 0.801 177.137 176.300 0.059 0.000 0.971 69 R CA 0.045 56.176 56.100 0.050 0.000 1.030 69 R CB 0.227 30.560 30.300 0.055 0.000 0.932 69 R HN 0.024 nan 8.270 nan 0.000 0.477 70 A N 0.997 123.868 122.820 0.084 0.000 2.406 70 A HA 0.208 4.526 4.320 -0.004 0.000 0.243 70 A C -0.042 177.558 177.584 0.027 0.000 1.082 70 A CA 0.297 52.382 52.037 0.080 0.000 0.786 70 A CB 0.512 19.588 19.000 0.128 0.000 1.029 70 A HN 0.046 nan 8.150 nan 0.000 0.495 71 T N 1.533 116.084 114.554 -0.005 0.000 2.770 71 T HA 0.409 4.756 4.350 -0.004 0.000 0.283 71 T C -0.357 174.298 174.700 -0.075 0.000 0.988 71 T CA 0.150 62.233 62.100 -0.030 0.000 0.957 71 T CB 0.757 69.610 68.868 -0.024 0.000 0.930 71 T HN 0.757 nan 8.240 nan 0.000 0.443 72 D N 1.567 121.905 120.400 -0.103 0.000 2.686 72 D HA -0.204 4.433 4.640 -0.004 0.000 0.235 72 D C 0.585 176.734 176.300 -0.251 0.000 1.160 72 D CA 0.713 54.617 54.000 -0.159 0.000 0.645 72 D CB -1.154 39.581 40.800 -0.108 0.000 1.039 72 D HN 0.980 nan 8.370 nan 0.000 0.423 73 C N -2.531 116.539 119.300 -0.383 0.000 4.326 73 C HA -0.222 4.236 4.460 -0.004 0.000 0.284 73 C C 0.800 175.727 174.990 -0.105 0.000 1.419 73 C CA 0.367 59.101 59.018 -0.473 0.000 1.920 73 C CB -2.309 25.025 27.740 -0.677 0.000 1.306 73 C HN 0.405 nan 8.230 nan 0.000 0.786 74 V N 2.746 122.618 119.914 -0.070 0.000 2.357 74 V HA 0.463 4.580 4.120 -0.004 0.000 0.284 74 V C -1.381 174.723 176.094 0.017 0.000 1.018 74 V CA -1.015 61.256 62.300 -0.048 0.000 0.841 74 V CB 1.706 33.486 31.823 -0.072 0.000 0.991 74 V HN 0.151 nan 8.190 nan 0.000 0.437 75 P HA 0.246 nan 4.420 nan 0.000 0.274 75 P C -0.271 177.039 177.300 0.018 0.000 1.237 75 P CA -0.430 62.720 63.100 0.083 0.000 0.793 75 P CB 1.029 32.754 31.700 0.041 0.000 0.977 76 L N 1.169 122.412 121.223 0.033 0.000 2.514 76 L HA -0.000 4.337 4.340 -0.004 0.000 0.280 76 L C 2.067 178.931 176.870 -0.011 0.000 1.223 76 L CA -0.188 54.658 54.840 0.009 0.000 0.864 76 L CB -0.042 42.029 42.059 0.020 0.000 1.118 76 L HN 0.470 nan 8.230 nan 0.000 0.494 77 A N 2.233 125.040 122.820 -0.022 0.000 1.940 77 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 77 A C 2.339 179.908 177.584 -0.025 0.000 1.176 77 A CA 2.034 54.051 52.037 -0.033 0.000 0.631 77 A CB -0.654 18.326 19.000 -0.032 0.000 0.814 77 A HN 0.921 nan 8.150 nan 0.000 0.446 78 S N -0.058 115.636 115.700 -0.011 0.000 2.399 78 S HA -0.192 4.275 4.470 -0.004 0.000 0.231 78 S C 1.461 176.063 174.600 0.003 0.000 1.022 78 S CA 1.416 59.614 58.200 -0.003 0.000 0.983 78 S CB -0.480 62.722 63.200 0.004 0.000 0.803 78 S HN 0.533 nan 8.310 nan 0.000 0.480 79 D N 2.231 122.638 120.400 0.011 0.000 2.117 79 D HA 0.090 4.727 4.640 -0.004 0.000 0.198 79 D C 2.307 178.609 176.300 0.004 0.000 0.982 79 D CA 1.357 55.373 54.000 0.026 0.000 0.828 79 D CB -0.584 40.248 40.800 0.054 0.000 0.967 79 D HN 0.538 nan 8.370 nan 0.000 0.464 80 A N 1.071 123.870 122.820 -0.034 0.000 1.902 80 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 80 A C 2.036 179.581 177.584 -0.064 0.000 1.181 80 A CA 1.939 53.926 52.037 -0.084 0.000 0.623 80 A CB -0.830 18.099 19.000 -0.118 0.000 0.818 80 A HN 0.235 nan 8.150 nan 0.000 0.443 81 N N -0.525 118.151 118.700 -0.040 0.000 2.069 81 N HA -0.139 4.598 4.740 -0.004 0.000 0.191 81 N C 1.666 177.174 175.510 -0.003 0.000 1.031 81 N CA 2.389 55.424 53.050 -0.026 0.000 0.852 81 N CB -0.481 37.995 38.487 -0.019 0.000 1.018 81 N HN 0.374 nan 8.380 nan 0.000 0.423 82 T N 0.543 115.104 114.554 0.011 0.000 2.720 82 T HA -0.098 4.249 4.350 -0.004 0.000 0.268 82 T C 1.799 176.537 174.700 0.063 0.000 1.037 82 T CA 1.208 63.326 62.100 0.031 0.000 1.144 82 T CB -0.282 68.609 68.868 0.037 0.000 0.864 82 T HN 0.194 nan 8.240 nan 0.000 0.444 83 L N 0.471 121.740 121.223 0.078 0.000 2.109 83 L HA -0.022 4.315 4.340 -0.004 0.000 0.207 83 L C 2.587 179.578 176.870 0.202 0.000 1.086 83 L CA 0.628 55.581 54.840 0.189 0.000 0.760 83 L CB -0.473 41.649 42.059 0.105 0.000 0.910 83 L HN 0.141 nan 8.230 nan 0.000 0.437 84 V N -0.866 119.070 119.914 0.038 0.000 2.453 84 V HA -0.203 3.914 4.120 -0.004 0.000 0.247 84 V C 2.332 178.464 176.094 0.063 0.000 1.048 84 V CA 1.337 63.648 62.300 0.019 0.000 1.049 84 V CB -0.368 31.427 31.823 -0.046 0.000 0.672 84 V HN 0.456 nan 8.190 nan 0.000 0.457 85 Q N -1.054 118.775 119.800 0.047 0.000 2.398 85 Q HA 0.200 4.538 4.340 -0.004 0.000 0.204 85 Q C 0.977 176.991 176.000 0.024 0.000 0.932 85 Q CA 0.127 55.948 55.803 0.030 0.000 0.916 85 Q CB 0.004 28.750 28.738 0.014 0.000 1.024 85 Q HN 0.532 nan 8.270 nan 0.000 0.504 86 M N 1.287 120.901 119.600 0.024 0.000 2.284 86 M HA -0.066 4.411 4.480 -0.004 0.000 0.351 86 M C 1.311 177.583 176.300 -0.047 0.000 1.443 86 M CA 0.525 55.793 55.300 -0.054 0.000 1.031 86 M CB 0.471 32.949 32.600 -0.203 0.000 1.893 86 M HN -0.082 nan 8.290 nan 0.000 0.456 87 K N 2.189 122.561 120.400 -0.047 0.000 2.152 87 K HA -0.218 4.100 4.320 -0.004 0.000 0.206 87 K C 1.462 178.044 176.600 -0.030 0.000 1.048 87 K CA 1.574 57.846 56.287 -0.024 0.000 0.933 87 K CB -0.031 32.456 32.500 -0.022 0.000 0.721 87 K HN 0.662 nan 8.250 nan 0.000 0.447 88 Q N -0.521 119.223 119.800 -0.094 0.000 2.436 88 Q HA -0.071 4.267 4.340 -0.004 0.000 0.209 88 Q C 0.668 176.692 176.000 0.039 0.000 0.965 88 Q CA 1.021 56.775 55.803 -0.081 0.000 0.910 88 Q CB 0.060 28.711 28.738 -0.145 0.000 0.980 88 Q HN 0.538 nan 8.270 nan 0.000 0.491 89 H N -1.333 117.761 119.070 0.039 0.000 2.594 89 H HA 0.145 4.698 4.556 -0.005 0.000 0.279 89 H C 1.608 176.966 175.328 0.050 0.000 1.042 89 H CA 0.184 56.270 56.048 0.064 0.000 1.177 89 H CB 0.676 30.530 29.762 0.152 0.000 1.524 89 H HN 0.272 nan 8.280 nan 0.000 0.537 90 S N 0.539 116.319 115.700 0.133 0.000 2.419 90 S HA -0.184 4.284 4.470 -0.004 0.000 0.235 90 S C 2.029 176.675 174.600 0.078 0.000 1.019 90 S CA 1.330 59.580 58.200 0.084 0.000 0.982 90 S CB -0.233 62.996 63.200 0.049 0.000 0.789 90 S HN 0.403 nan 8.310 nan 0.000 0.490 91 S N 0.579 116.330 115.700 0.085 0.000 2.556 91 S HA 0.417 4.884 4.470 -0.004 0.000 0.216 91 S C 0.379 175.031 174.600 0.086 0.000 0.970 91 S CA -0.707 57.550 58.200 0.095 0.000 0.912 91 S CB -0.517 62.761 63.200 0.131 0.000 0.790 91 S HN 0.465 nan 8.310 nan 0.000 0.504 92 L N 2.353 123.606 121.223 0.051 0.000 2.379 92 L HA 0.570 4.907 4.340 -0.004 0.000 0.269 92 L C 0.665 177.572 176.870 0.061 0.000 1.084 92 L CA -0.629 54.210 54.840 -0.001 0.000 0.802 92 L CB 1.472 43.525 42.059 -0.010 0.000 1.175 92 L HN 0.242 nan 8.230 nan 0.000 0.448 93 T N -4.239 110.351 114.554 0.060 0.000 2.927 93 T HA 0.232 4.580 4.350 -0.004 0.000 0.286 93 T C 1.034 175.806 174.700 0.119 0.000 1.040 93 T CA -0.019 62.120 62.100 0.065 0.000 1.010 93 T CB 1.509 70.406 68.868 0.050 0.000 1.177 93 T HN 0.738 nan 8.240 nan 0.000 0.546 94 T N -1.939 112.648 114.554 0.054 0.000 2.849 94 T HA 0.012 4.360 4.350 -0.004 0.000 0.270 94 T C 2.289 177.065 174.700 0.127 0.000 1.066 94 T CA 1.413 63.544 62.100 0.053 0.000 1.130 94 T CB -1.317 67.526 68.868 -0.043 0.000 0.864 94 T HN 0.889 nan 8.240 nan 0.000 0.481 95 G N 1.818 110.665 108.800 0.078 0.000 2.442 95 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.219 95 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.219 95 G C 1.506 176.427 174.900 0.036 0.000 1.141 95 G CA 1.003 46.132 45.100 0.049 0.000 0.763 95 G HN 0.649 nan 8.290 nan 0.000 0.554 96 N N 0.080 118.805 118.700 0.041 0.000 2.120 96 N HA -0.058 4.680 4.740 -0.004 0.000 0.188 96 N C 1.847 177.271 175.510 -0.144 0.000 1.024 96 N CA 1.262 54.275 53.050 -0.061 0.000 0.852 96 N CB -0.324 38.018 38.487 -0.242 0.000 1.003 96 N HN 0.404 nan 8.380 nan 0.000 0.424 97 F N 1.238 121.130 119.950 -0.096 0.000 2.146 97 F HA -0.056 4.470 4.527 -0.003 0.000 0.298 97 F C 2.519 178.353 175.800 0.056 0.000 1.096 97 F CA 0.843 58.816 58.000 -0.046 0.000 1.275 97 F CB -0.234 38.745 39.000 -0.035 0.000 1.008 97 F HN 0.072 nan 8.300 nan 0.000 0.480 98 E N 1.025 121.340 120.200 0.192 0.000 2.070 98 E HA -0.270 4.077 4.350 -0.004 0.000 0.197 98 E C 2.059 178.713 176.600 0.091 0.000 1.004 98 E CA 1.644 58.121 56.400 0.128 0.000 0.805 98 E CB -0.073 29.664 29.700 0.061 0.000 0.744 98 E HN 0.408 nan 8.360 nan 0.000 0.451 99 K N 0.170 120.541 120.400 -0.049 0.000 2.097 99 K HA -0.162 4.155 4.320 -0.004 0.000 0.205 99 K C 2.245 178.856 176.600 0.019 0.000 1.050 99 K CA 0.923 57.080 56.287 -0.216 0.000 0.938 99 K CB -0.220 31.884 32.500 -0.660 0.000 0.718 99 K HN 0.086 nan 8.250 nan 0.000 0.442 100 L N 0.439 121.483 121.223 -0.299 0.000 2.017 100 L HA -0.135 4.202 4.340 -0.004 0.000 0.208 100 L C 1.810 178.451 176.870 -0.383 0.000 1.073 100 L CA 1.753 56.133 54.840 -0.766 0.000 0.745 100 L CB -0.441 40.913 42.059 -1.175 0.000 0.894 100 L HN 0.033 nan 8.230 nan 0.000 0.432 101 F N -1.434 118.486 119.950 -0.050 0.000 2.259 101 F HA -0.115 4.410 4.527 -0.003 0.000 0.298 101 F C 2.360 178.239 175.800 0.133 0.000 1.088 101 F CA 1.307 59.350 58.000 0.071 0.000 1.358 101 F CB -0.787 38.269 39.000 0.093 0.000 1.040 101 F HN -0.123 nan 8.300 nan 0.000 0.505 102 V N 0.064 120.148 119.914 0.283 0.000 2.332 102 V HA -0.352 3.765 4.120 -0.004 0.000 0.248 102 V C 2.568 178.821 176.094 0.265 0.000 1.055 102 V CA 1.951 64.418 62.300 0.278 0.000 1.038 102 V CB -1.311 30.702 31.823 0.316 0.000 0.651 102 V HN 0.371 nan 8.190 nan 0.000 0.450 103 A N -0.532 122.469 122.820 0.302 0.000 1.930 103 A HA -0.154 4.163 4.320 -0.004 0.000 0.217 103 A C 2.235 179.914 177.584 0.158 0.000 1.175 103 A CA 1.942 54.131 52.037 0.254 0.000 0.627 103 A CB -0.488 18.734 19.000 0.369 0.000 0.815 103 A HN 0.527 nan 8.150 nan 0.000 0.443 104 L N -0.258 121.009 121.223 0.073 0.000 2.056 104 L HA -0.114 4.223 4.340 -0.004 0.000 0.207 104 L C 2.295 179.210 176.870 0.075 0.000 1.078 104 L CA 1.538 56.378 54.840 -0.000 0.000 0.749 104 L CB -0.215 41.760 42.059 -0.141 0.000 0.901 104 L HN 0.179 nan 8.230 nan 0.000 0.433 105 V N 0.230 120.241 119.914 0.162 0.000 2.343 105 V HA -0.293 3.824 4.120 -0.004 0.000 0.247 105 V C 2.514 178.693 176.094 0.141 0.000 1.051 105 V CA 2.138 64.546 62.300 0.181 0.000 1.036 105 V CB -0.642 31.331 31.823 0.250 0.000 0.654 105 V HN 0.592 nan 8.190 nan 0.000 0.451 106 E N -0.509 119.780 120.200 0.148 0.000 2.085 106 E HA -0.302 4.046 4.350 -0.004 0.000 0.194 106 E C 2.196 178.859 176.600 0.105 0.000 0.994 106 E CA 1.864 58.334 56.400 0.117 0.000 0.801 106 E CB -0.315 29.453 29.700 0.113 0.000 0.743 106 E HN 0.717 nan 8.360 nan 0.000 0.453 107 Y N 0.758 121.059 120.300 0.000 0.000 2.128 107 Y HA -0.246 4.301 4.550 -0.005 0.000 0.284 107 Y C 2.210 178.088 175.900 -0.036 0.000 1.154 107 Y CA 2.186 60.273 58.100 -0.022 0.000 1.149 107 Y CB -0.161 38.268 38.460 -0.052 0.000 0.976 107 Y HN 0.041 nan 8.280 nan 0.000 0.505 108 M N -0.238 119.377 119.600 0.024 0.000 2.117 108 M HA -0.243 4.234 4.480 -0.004 0.000 0.262 108 M C 2.275 178.607 176.300 0.055 0.000 1.065 108 M CA 1.834 57.077 55.300 -0.096 0.000 1.114 108 M CB -0.319 32.136 32.600 -0.241 0.000 1.361 108 M HN 0.205 nan 8.290 nan 0.000 0.408 109 R N -0.078 120.455 120.500 0.055 0.000 2.096 109 R HA -0.056 4.282 4.340 -0.004 0.000 0.235 109 R C 2.108 178.421 176.300 0.021 0.000 1.127 109 R CA 1.441 57.582 56.100 0.069 0.000 0.968 109 R CB -0.397 29.948 30.300 0.075 0.000 0.861 109 R HN 0.357 nan 8.270 nan 0.000 0.440 110 A N 1.154 123.950 122.820 -0.040 0.000 2.169 110 A HA -0.002 4.315 4.320 -0.004 0.000 0.212 110 A C 1.062 178.574 177.584 -0.119 0.000 1.153 110 A CA 0.234 52.227 52.037 -0.073 0.000 0.756 110 A CB -0.080 18.870 19.000 -0.083 0.000 0.813 110 A HN 0.338 nan 8.150 nan 0.000 0.471 111 S N -1.174 114.436 115.700 -0.151 0.000 2.603 111 S HA 0.424 4.891 4.470 -0.004 0.000 0.268 111 S C 1.213 175.805 174.600 -0.014 0.000 1.317 111 S CA 0.026 58.150 58.200 -0.127 0.000 1.012 111 S CB 1.310 64.476 63.200 -0.058 0.000 0.926 111 S HN 0.501 nan 8.310 nan 0.000 0.539 112 G N 0.355 109.149 108.800 -0.010 0.000 2.679 112 G HA2 0.062 4.020 3.960 -0.004 0.000 0.212 112 G HA3 0.062 4.020 3.960 -0.004 0.000 0.212 112 G C 0.641 175.535 174.900 -0.010 0.000 1.137 112 G CA 0.161 45.258 45.100 -0.005 0.000 0.787 112 G HN 0.663 nan 8.290 nan 0.000 0.534 113 Q N 0.346 120.141 119.800 -0.009 0.000 2.527 113 Q HA 0.405 4.743 4.340 -0.004 0.000 0.189 113 Q C 1.000 176.926 176.000 -0.125 0.000 1.116 113 Q CA 0.516 56.237 55.803 -0.137 0.000 1.169 113 Q CB 0.592 29.088 28.738 -0.403 0.000 1.211 113 Q HN 0.198 nan 8.270 nan 0.000 0.649 114 S N -0.600 114.953 115.700 -0.245 0.000 2.384 114 S HA 0.413 4.880 4.470 -0.004 0.000 0.227 114 S C -0.662 173.885 174.600 -0.089 0.000 1.257 114 S CA -0.627 57.508 58.200 -0.110 0.000 1.249 114 S CB -0.408 62.744 63.200 -0.080 0.000 1.018 114 S HN 0.336 nan 8.310 nan 0.000 0.478 115 F N 2.054 122.043 119.950 0.065 0.000 2.506 115 F HA 0.228 4.752 4.527 -0.005 0.000 0.351 115 F C 1.172 177.083 175.800 0.184 0.000 1.136 115 F CA -0.363 57.705 58.000 0.113 0.000 1.298 115 F CB 0.465 39.502 39.000 0.062 0.000 1.145 115 F HN 0.240 nan 8.300 nan 0.000 0.593 116 D N 1.602 122.310 120.400 0.515 0.000 2.558 116 D HA 0.092 4.729 4.640 -0.004 0.000 0.221 116 D C 0.800 177.405 176.300 0.509 0.000 1.143 116 D CA 0.164 54.406 54.000 0.403 0.000 1.010 116 D CB 0.291 41.293 40.800 0.336 0.000 1.068 116 D HN 0.395 nan 8.370 nan 0.000 0.511 117 S N 1.727 117.672 115.700 0.408 0.000 2.382 117 S HA -0.172 4.296 4.470 -0.004 0.000 0.228 117 S C 1.836 176.642 174.600 0.343 0.000 1.027 117 S CA 0.725 59.159 58.200 0.389 0.000 0.991 117 S CB 0.040 63.394 63.200 0.256 0.000 0.823 117 S HN 0.520 nan 8.310 nan 0.000 0.469 118 Q N 1.241 121.183 119.800 0.236 0.000 2.061 118 Q HA -0.060 4.278 4.340 -0.004 0.000 0.204 118 Q C 2.471 178.545 176.000 0.123 0.000 0.984 118 Q CA 1.318 57.213 55.803 0.154 0.000 0.846 118 Q CB -0.744 28.054 28.738 0.099 0.000 0.902 118 Q HN 0.475 nan 8.270 nan 0.000 0.421 119 S N -0.115 115.650 115.700 0.107 0.000 2.382 119 S HA -0.146 4.321 4.470 -0.004 0.000 0.228 119 S C 1.530 176.054 174.600 -0.127 0.000 1.027 119 S CA 0.998 59.140 58.200 -0.098 0.000 0.991 119 S CB -0.340 62.774 63.200 -0.143 0.000 0.823 119 S HN 0.457 nan 8.310 nan 0.000 0.469 120 W N 1.732 123.198 121.300 0.276 0.000 2.402 120 W HA -0.033 4.626 4.660 -0.002 0.000 0.286 120 W C 2.199 178.894 176.519 0.292 0.000 1.221 120 W CA 0.653 58.232 57.345 0.389 0.000 1.257 120 W CB -0.491 29.186 29.460 0.363 0.000 1.120 120 W HN 0.284 nan 8.180 nan 0.000 0.551 121 D N 0.047 120.662 120.400 0.359 0.000 2.097 121 D HA -0.148 4.489 4.640 -0.004 0.000 0.195 121 D C 2.040 178.392 176.300 0.086 0.000 0.989 121 D CA 1.435 55.571 54.000 0.226 0.000 0.827 121 D CB -0.022 40.883 40.800 0.175 0.000 0.966 121 D HN -0.003 nan 8.370 nan 0.000 0.456 122 R N -0.911 119.602 120.500 0.022 0.000 2.091 122 R HA -0.119 4.219 4.340 -0.004 0.000 0.238 122 R C 2.286 178.510 176.300 -0.126 0.000 1.136 122 R CA 1.222 57.277 56.100 -0.074 0.000 0.959 122 R CB -0.574 29.652 30.300 -0.123 0.000 0.856 122 R HN 0.243 nan 8.270 nan 0.000 0.437 123 F N 1.071 120.838 119.950 -0.305 0.000 2.126 123 F HA -0.090 4.433 4.527 -0.007 0.000 0.299 123 F C 2.174 177.711 175.800 -0.438 0.000 1.096 123 F CA 1.725 59.502 58.000 -0.372 0.000 1.255 123 F CB -0.826 37.962 39.000 -0.353 0.000 0.997 123 F HN 0.006 nan 8.300 nan 0.000 0.479 124 G N 0.135 108.602 108.800 -0.555 0.000 2.440 124 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.218 124 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.218 124 G C 1.777 176.353 174.900 -0.540 0.000 1.154 124 G CA 0.962 45.483 45.100 -0.965 0.000 0.767 124 G HN 0.371 nan 8.290 nan 0.000 0.552 125 K N 0.308 120.537 120.400 -0.284 0.000 2.057 125 K HA -0.044 4.273 4.320 -0.004 0.000 0.206 125 K C 2.379 178.831 176.600 -0.247 0.000 1.050 125 K CA 1.160 57.330 56.287 -0.195 0.000 0.935 125 K CB -0.114 32.321 32.500 -0.108 0.000 0.715 125 K HN 0.138 nan 8.250 nan 0.000 0.439 126 N N 1.152 119.677 118.700 -0.292 0.000 2.188 126 N HA -0.140 4.597 4.740 -0.004 0.000 0.184 126 N C 1.721 177.019 175.510 -0.354 0.000 1.018 126 N CA 0.736 53.621 53.050 -0.274 0.000 0.858 126 N CB -0.267 38.083 38.487 -0.228 0.000 0.989 126 N HN 0.046 nan 8.380 nan 0.000 0.426 127 L N 1.045 121.925 121.223 -0.571 0.000 2.017 127 L HA -0.068 4.269 4.340 -0.004 0.000 0.208 127 L C 2.034 178.653 176.870 -0.418 0.000 1.073 127 L CA 1.290 55.776 54.840 -0.591 0.000 0.745 127 L CB -0.720 40.788 42.059 -0.918 0.000 0.894 127 L HN -0.111 nan 8.230 nan 0.000 0.432 128 V N -0.991 118.704 119.914 -0.366 0.000 2.287 128 V HA -0.322 3.796 4.120 -0.004 0.000 0.248 128 V C 2.793 178.760 176.094 -0.213 0.000 1.053 128 V CA 1.940 64.087 62.300 -0.254 0.000 1.027 128 V CB -0.818 30.911 31.823 -0.157 0.000 0.646 128 V HN 0.655 nan 8.190 nan 0.000 0.447 129 S N -0.361 115.224 115.700 -0.191 0.000 2.359 129 S HA -0.235 4.232 4.470 -0.004 0.000 0.224 129 S C 2.128 176.635 174.600 -0.154 0.000 1.035 129 S CA 1.824 59.934 58.200 -0.149 0.000 1.018 129 S CB -0.386 62.734 63.200 -0.132 0.000 0.876 129 S HN 0.642 nan 8.310 nan 0.000 0.448 130 A N 1.181 123.890 122.820 -0.184 0.000 1.933 130 A HA 0.063 4.381 4.320 -0.004 0.000 0.218 130 A C 2.209 179.687 177.584 -0.177 0.000 1.175 130 A CA 1.352 53.291 52.037 -0.164 0.000 0.628 130 A CB -0.735 18.165 19.000 -0.167 0.000 0.814 130 A HN 0.581 nan 8.150 nan 0.000 0.444 131 L N -0.595 120.483 121.223 -0.242 0.000 2.046 131 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 131 L C 2.838 179.595 176.870 -0.189 0.000 1.077 131 L CA 1.539 56.215 54.840 -0.273 0.000 0.747 131 L CB -0.476 41.313 42.059 -0.449 0.000 0.896 131 L HN 0.317 nan 8.230 nan 0.000 0.432 132 S N -0.810 114.794 115.700 -0.159 0.000 2.382 132 S HA -0.148 4.319 4.470 -0.004 0.000 0.228 132 S C 2.192 176.740 174.600 -0.087 0.000 1.027 132 S CA 1.394 59.529 58.200 -0.109 0.000 0.991 132 S CB -0.067 63.077 63.200 -0.093 0.000 0.823 132 S HN 0.341 nan 8.310 nan 0.000 0.469 133 S N 1.359 117.004 115.700 -0.092 0.000 2.402 133 S HA 0.058 4.526 4.470 -0.004 0.000 0.229 133 S C 1.920 176.480 174.600 -0.067 0.000 1.021 133 S CA 0.855 59.011 58.200 -0.073 0.000 0.974 133 S CB -0.225 62.930 63.200 -0.074 0.000 0.800 133 S HN 0.589 nan 8.310 nan 0.000 0.484 134 A N 0.090 122.862 122.820 -0.081 0.000 2.238 134 A HA 0.507 4.824 4.320 -0.004 0.000 0.208 134 A C 1.564 179.113 177.584 -0.059 0.000 1.177 134 A CA 0.818 52.814 52.037 -0.068 0.000 0.804 134 A CB -0.551 18.401 19.000 -0.080 0.000 0.823 134 A HN 0.786 nan 8.150 nan 0.000 0.482 135 G N -1.779 106.984 108.800 -0.061 0.000 2.184 135 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.206 135 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.206 135 G C 0.219 175.091 174.900 -0.046 0.000 0.995 135 G CA 0.109 45.182 45.100 -0.045 0.000 0.651 135 G HN 0.451 nan 8.290 nan 0.000 0.511 136 M N 1.428 120.986 119.600 -0.070 0.000 2.228 136 M HA 0.412 4.889 4.480 -0.004 0.000 0.351 136 M C 0.929 177.199 176.300 -0.050 0.000 1.233 136 M CA 0.205 55.465 55.300 -0.066 0.000 1.129 136 M CB 0.389 32.915 32.600 -0.122 0.000 1.604 136 M HN 0.193 nan 8.290 nan 0.000 0.457 137 K N 0.000 120.386 120.400 -0.023 0.000 2.780 137 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 137 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 137 K CB 0.000 32.502 32.500 0.004 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543