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_A 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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 175.023 174.900 0.205 0.000 0.946 1 G CA 0.000 45.184 45.100 0.139 0.000 0.502 2 F N 1.069 121.026 119.950 0.012 0.000 2.095 2 F HA 0.013 4.521 4.527 -0.031 0.000 0.298 2 F C 2.682 178.480 175.800 -0.004 0.000 1.104 2 F CA 2.284 60.244 58.000 -0.067 0.000 1.232 2 F CB 0.208 39.006 39.000 -0.336 0.000 0.987 2 F HN 0.229 nan 8.300 nan 0.000 0.475 3 K N 0.137 120.586 120.400 0.082 0.000 2.057 3 K HA -0.240 4.064 4.320 -0.027 0.000 0.207 3 K C 2.040 178.635 176.600 -0.007 0.000 1.049 3 K CA 1.579 57.863 56.287 -0.005 0.000 0.931 3 K CB -0.839 31.685 32.500 0.040 0.000 0.714 3 K HN 0.345 nan 8.250 nan 0.000 0.440 4 Q N 1.800 121.619 119.800 0.032 0.000 2.124 4 Q HA -0.156 4.167 4.340 -0.027 0.000 0.202 4 Q C 1.267 177.288 176.000 0.034 0.000 0.977 4 Q CA 1.844 57.661 55.803 0.025 0.000 0.850 4 Q CB -0.231 28.521 28.738 0.023 0.000 0.901 4 Q HN 0.201 nan 8.270 nan 0.000 0.429 5 D N -0.192 120.274 120.400 0.111 0.000 2.144 5 D HA -0.136 4.488 4.640 -0.027 0.000 0.199 5 D C 1.864 178.231 176.300 0.111 0.000 0.984 5 D CA 1.246 55.372 54.000 0.210 0.000 0.834 5 D CB -0.204 40.943 40.800 0.579 0.000 0.955 5 D HN 0.397 nan 8.370 nan 0.000 0.465 6 I N 1.178 121.778 120.570 0.050 0.000 2.163 6 I HA -0.287 3.866 4.170 -0.027 0.000 0.243 6 I C 2.486 178.600 176.117 -0.005 0.000 1.085 6 I CA 1.184 62.485 61.300 0.001 0.000 1.347 6 I CB -0.259 37.689 38.000 -0.085 0.000 1.044 6 I HN -0.061 nan 8.210 nan 0.000 0.408 7 A N 0.331 123.148 122.820 -0.005 0.000 1.902 7 A HA -0.205 4.099 4.320 -0.027 0.000 0.217 7 A C 2.393 179.977 177.584 0.000 0.000 1.181 7 A CA 2.454 54.492 52.037 0.000 0.000 0.623 7 A CB -1.120 17.880 19.000 -0.000 0.000 0.818 7 A HN 0.392 nan 8.150 nan 0.000 0.443 8 T N 0.425 114.965 114.554 -0.023 0.000 2.652 8 T HA -0.139 4.194 4.350 -0.027 0.000 0.267 8 T C 1.812 176.469 174.700 -0.072 0.000 1.039 8 T CA 1.691 63.760 62.100 -0.052 0.000 1.153 8 T CB -0.432 68.343 68.868 -0.155 0.000 0.863 8 T HN 0.429 nan 8.240 nan 0.000 0.428 9 I N 0.400 120.876 120.570 -0.158 0.000 2.202 9 I HA -0.151 4.002 4.170 -0.027 0.000 0.242 9 I C 2.847 178.994 176.117 0.050 0.000 1.091 9 I CA 1.281 62.471 61.300 -0.184 0.000 1.368 9 I CB -0.321 37.550 38.000 -0.216 0.000 1.058 9 I HN 0.111 nan 8.210 nan 0.000 0.410 10 R N 0.625 121.144 120.500 0.032 0.000 2.105 10 R HA -0.134 4.189 4.340 -0.027 0.000 0.239 10 R C 2.404 178.744 176.300 0.068 0.000 1.135 10 R CA 1.442 57.572 56.100 0.050 0.000 0.967 10 R CB -0.723 29.596 30.300 0.031 0.000 0.861 10 R HN 0.472 nan 8.270 nan 0.000 0.442 11 G N 0.399 109.246 108.800 0.079 0.000 2.442 11 G HA2 -0.207 3.737 3.960 -0.027 0.000 0.219 11 G HA3 -0.207 3.737 3.960 -0.027 0.000 0.219 11 G C 0.516 175.474 174.900 0.097 0.000 1.141 11 G CA 0.872 46.021 45.100 0.080 0.000 0.763 11 G HN 0.216 nan 8.290 nan 0.000 0.554 12 D N -0.676 119.829 120.400 0.175 0.000 2.938 12 D HA 0.213 4.836 4.640 -0.027 0.000 0.369 12 D C 1.416 177.794 176.300 0.130 0.000 1.301 12 D CA -0.530 53.539 54.000 0.115 0.000 0.805 12 D CB 0.944 41.769 40.800 0.041 0.000 1.161 12 D HN 0.065 nan 8.370 nan 0.000 0.474 13 L N 1.112 122.387 121.223 0.088 0.000 1.989 13 L HA -0.115 4.209 4.340 -0.027 0.000 0.211 13 L C 2.360 179.210 176.870 -0.034 0.000 1.071 13 L CA 1.943 56.815 54.840 0.053 0.000 0.749 13 L CB -0.170 41.908 42.059 0.032 0.000 0.890 13 L HN 0.084 nan 8.230 nan 0.000 0.431 14 R N -1.476 118.992 120.500 -0.053 0.000 2.096 14 R HA -0.214 4.110 4.340 -0.027 0.000 0.240 14 R C 2.342 178.561 176.300 -0.135 0.000 1.139 14 R CA 2.229 58.273 56.100 -0.093 0.000 0.952 14 R CB -0.776 29.487 30.300 -0.061 0.000 0.854 14 R HN 0.486 nan 8.270 nan 0.000 0.436 15 T N -0.557 113.908 114.554 -0.148 0.000 2.737 15 T HA -0.131 4.202 4.350 -0.027 0.000 0.265 15 T C 1.474 176.007 174.700 -0.279 0.000 1.038 15 T CA 1.473 63.442 62.100 -0.219 0.000 1.144 15 T CB -0.306 68.397 68.868 -0.275 0.000 0.866 15 T HN 0.358 nan 8.240 nan 0.000 0.434 16 Y N 1.440 121.630 120.300 -0.185 0.000 2.181 16 Y HA 0.107 4.641 4.550 -0.028 0.000 0.288 16 Y C 2.716 178.238 175.900 -0.629 0.000 1.146 16 Y CA 0.734 58.646 58.100 -0.313 0.000 1.164 16 Y CB -1.025 37.301 38.460 -0.224 0.000 0.982 16 Y HN 0.278 nan 8.280 nan 0.000 0.515 17 A N -0.017 122.475 122.820 -0.547 0.000 1.883 17 A HA -0.279 4.025 4.320 -0.027 0.000 0.217 17 A C 2.136 179.270 177.584 -0.750 0.000 1.186 17 A CA 2.018 53.374 52.037 -1.135 0.000 0.624 17 A CB -0.789 17.826 19.000 -0.641 0.000 0.822 17 A HN 0.539 nan 8.150 nan 0.000 0.444 18 Q N -0.608 118.977 119.800 -0.359 0.000 2.050 18 Q HA -0.183 4.140 4.340 -0.027 0.000 0.202 18 Q C 1.634 177.607 176.000 -0.045 0.000 0.980 18 Q CA 1.497 57.252 55.803 -0.081 0.000 0.840 18 Q CB -0.246 28.525 28.738 0.056 0.000 0.898 18 Q HN 0.605 nan 8.270 nan 0.000 0.424 19 D N 0.557 120.851 120.400 -0.176 0.000 2.097 19 D HA -0.125 4.498 4.640 -0.027 0.000 0.195 19 D C 1.844 177.941 176.300 -0.339 0.000 0.989 19 D CA 1.050 54.951 54.000 -0.166 0.000 0.827 19 D CB -0.129 40.601 40.800 -0.116 0.000 0.966 19 D HN 0.246 nan 8.370 nan 0.000 0.456 20 I N -0.149 120.057 120.570 -0.607 0.000 2.286 20 I HA -0.202 3.952 4.170 -0.027 0.000 0.245 20 I C 2.148 178.230 176.117 -0.059 0.000 1.104 20 I CA 0.448 61.422 61.300 -0.542 0.000 1.397 20 I CB -0.130 37.505 38.000 -0.609 0.000 1.072 20 I HN -0.123 nan 8.210 nan 0.000 0.417 21 F N 1.583 121.436 119.950 -0.162 0.000 2.134 21 F HA -0.163 4.346 4.527 -0.030 0.000 0.299 21 F C 2.170 178.084 175.800 0.191 0.000 1.097 21 F CA 1.551 59.619 58.000 0.113 0.000 1.264 21 F CB -0.284 38.737 39.000 0.035 0.000 1.001 21 F HN -0.108 nan 8.300 nan 0.000 0.479 22 L N -0.505 120.800 121.223 0.137 0.000 2.083 22 L HA -0.187 4.137 4.340 -0.027 0.000 0.209 22 L C 2.744 179.603 176.870 -0.019 0.000 1.083 22 L CA 1.123 55.974 54.840 0.018 0.000 0.752 22 L CB -1.155 40.927 42.059 0.038 0.000 0.899 22 L HN 0.181 nan 8.230 nan 0.000 0.433 23 A N 0.005 122.847 122.820 0.036 0.000 1.933 23 A HA -0.274 4.030 4.320 -0.027 0.000 0.218 23 A C 2.160 179.792 177.584 0.082 0.000 1.175 23 A CA 1.629 53.711 52.037 0.074 0.000 0.628 23 A CB -0.798 18.299 19.000 0.162 0.000 0.814 23 A HN 0.434 nan 8.150 nan 0.000 0.444 24 F N 0.825 120.743 119.950 -0.053 0.000 2.075 24 F HA -0.156 4.356 4.527 -0.025 0.000 0.297 24 F C 1.854 177.626 175.800 -0.048 0.000 1.113 24 F CA 1.882 59.871 58.000 -0.018 0.000 1.218 24 F CB -0.528 38.432 39.000 -0.066 0.000 0.984 24 F HN 0.135 nan 8.300 nan 0.000 0.472 25 L N 0.327 121.239 121.223 -0.518 0.000 2.083 25 L HA -0.229 4.094 4.340 -0.027 0.000 0.209 25 L C 2.138 178.829 176.870 -0.298 0.000 1.083 25 L CA 1.266 55.766 54.840 -0.568 0.000 0.752 25 L CB -0.885 40.902 42.059 -0.454 0.000 0.899 25 L HN 0.233 nan 8.230 nan 0.000 0.433 26 N N 0.094 118.676 118.700 -0.198 0.000 2.300 26 N HA -0.145 4.578 4.740 -0.027 0.000 0.179 26 N C 1.754 177.163 175.510 -0.167 0.000 1.016 26 N CA 0.919 53.883 53.050 -0.143 0.000 0.876 26 N CB -0.039 38.391 38.487 -0.095 0.000 0.979 26 N HN 0.311 nan 8.380 nan 0.000 0.432 27 K N -0.291 119.984 120.400 -0.208 0.000 2.103 27 K HA -0.062 4.242 4.320 -0.027 0.000 0.204 27 K C -0.294 175.961 176.600 -0.576 0.000 1.052 27 K CA 0.969 57.025 56.287 -0.385 0.000 0.945 27 K CB 0.137 32.377 32.500 -0.433 0.000 0.722 27 K HN 0.098 nan 8.250 nan 0.000 0.443 28 Y N 0.098 120.301 120.300 -0.160 0.000 2.748 28 Y HA 0.279 4.816 4.550 -0.023 0.000 0.359 28 Y C -2.138 173.637 175.900 -0.209 0.000 1.030 28 Y CA -2.643 55.360 58.100 -0.162 0.000 1.169 28 Y CB 1.454 39.818 38.460 -0.160 0.000 1.127 28 Y HN 0.108 nan 8.280 nan 0.000 0.644 29 P HA -0.201 nan 4.420 nan 0.000 0.218 29 P C 1.345 178.632 177.300 -0.021 0.000 1.148 29 P CA 1.822 64.888 63.100 -0.057 0.000 0.822 29 P CB 0.330 32.004 31.700 -0.044 0.000 0.784 30 D N 0.221 120.632 120.400 0.018 0.000 2.190 30 D HA -0.226 4.398 4.640 -0.027 0.000 0.200 30 D C 1.326 177.653 176.300 0.046 0.000 0.992 30 D CA 1.273 55.287 54.000 0.024 0.000 0.854 30 D CB -0.705 40.128 40.800 0.054 0.000 0.936 30 D HN 0.165 nan 8.370 nan 0.000 0.462 31 E N 0.537 120.773 120.200 0.062 0.000 2.274 31 E HA -0.116 4.217 4.350 -0.027 0.000 0.194 31 E C 2.187 178.973 176.600 0.311 0.000 0.996 31 E CA 0.160 56.678 56.400 0.197 0.000 0.840 31 E CB -0.310 29.305 29.700 -0.141 0.000 0.772 31 E HN 0.466 nan 8.360 nan 0.000 0.491 32 R N 1.083 121.665 120.500 0.137 0.000 2.193 32 R HA -0.078 4.245 4.340 -0.027 0.000 0.229 32 R C 2.174 178.628 176.300 0.258 0.000 1.110 32 R CA 0.868 57.115 56.100 0.246 0.000 0.988 32 R CB 0.001 30.354 30.300 0.089 0.000 0.871 32 R HN -0.062 nan 8.270 nan 0.000 0.458 33 R N -0.891 119.654 120.500 0.074 0.000 2.193 33 R HA -0.143 4.180 4.340 -0.027 0.000 0.229 33 R C 1.185 177.400 176.300 -0.141 0.000 1.110 33 R CA 1.356 57.413 56.100 -0.070 0.000 0.988 33 R CB -0.108 30.079 30.300 -0.188 0.000 0.871 33 R HN 0.310 nan 8.270 nan 0.000 0.458 34 Y N -1.571 118.699 120.300 -0.051 0.000 2.571 34 Y HA -0.019 4.519 4.550 -0.020 0.000 0.294 34 Y C -0.005 175.580 175.900 -0.526 0.000 1.141 34 Y CA 0.557 58.462 58.100 -0.326 0.000 1.308 34 Y CB 0.314 38.462 38.460 -0.521 0.000 1.002 34 Y HN -0.088 nan 8.280 nan 0.000 0.551 35 F N 0.452 120.501 119.950 0.165 0.000 2.449 35 F HA 0.276 4.787 4.527 -0.027 0.000 0.344 35 F C 1.171 176.897 175.800 -0.123 0.000 1.180 35 F CA -1.357 56.654 58.000 0.019 0.000 1.209 35 F CB 0.325 39.471 39.000 0.243 0.000 1.440 35 F HN -0.089 nan 8.300 nan 0.000 0.526 36 K N -0.616 119.762 120.400 -0.036 0.000 2.160 36 K HA -0.183 4.121 4.320 -0.027 0.000 0.206 36 K C 0.743 177.299 176.600 -0.073 0.000 1.047 36 K CA 1.700 57.960 56.287 -0.046 0.000 0.930 36 K CB -0.040 32.427 32.500 -0.055 0.000 0.720 36 K HN 0.298 nan 8.250 nan 0.000 0.450 37 N N -0.189 118.387 118.700 -0.208 0.000 2.398 37 N HA -0.030 4.694 4.740 -0.027 0.000 0.188 37 N C 0.183 175.653 175.510 -0.066 0.000 1.122 37 N CA 0.613 53.554 53.050 -0.182 0.000 0.866 37 N CB 0.208 38.576 38.487 -0.199 0.000 0.970 37 N HN 0.355 nan 8.380 nan 0.000 0.462 38 Y N 0.030 120.423 120.300 0.155 0.000 2.458 38 Y HA 0.267 4.800 4.550 -0.029 0.000 0.256 38 Y C 0.894 176.824 175.900 0.050 0.000 1.159 38 Y CA -0.938 57.227 58.100 0.109 0.000 1.261 38 Y CB -0.383 38.191 38.460 0.190 0.000 1.119 38 Y HN -0.285 nan 8.280 nan 0.000 0.524 39 V N 1.003 121.004 119.914 0.144 0.000 2.673 39 V HA 0.292 4.395 4.120 -0.027 0.000 0.303 39 V C 1.294 177.417 176.094 0.050 0.000 1.046 39 V CA 0.865 63.212 62.300 0.078 0.000 1.126 39 V CB 0.291 32.139 31.823 0.043 0.000 0.934 39 V HN 0.694 nan 8.190 nan 0.000 0.487 40 G N 3.572 112.388 108.800 0.025 0.000 2.198 40 G HA2 -0.198 3.746 3.960 -0.027 0.000 0.257 40 G HA3 -0.198 3.746 3.960 -0.027 0.000 0.257 40 G C -0.040 174.860 174.900 -0.000 0.000 1.042 40 G CA -0.029 45.075 45.100 0.007 0.000 0.791 40 G HN 0.550 nan 8.290 nan 0.000 0.502 41 K N 0.514 120.909 120.400 -0.008 0.000 2.397 41 K HA 0.596 4.899 4.320 -0.027 0.000 0.253 41 K C 0.570 177.120 176.600 -0.084 0.000 0.932 41 K CA -0.059 56.204 56.287 -0.041 0.000 0.795 41 K CB 1.971 34.449 32.500 -0.037 0.000 1.159 41 K HN 0.512 nan 8.250 nan 0.000 0.424 42 S N 0.765 116.412 115.700 -0.089 0.000 2.634 42 S HA 0.125 4.578 4.470 -0.027 0.000 0.261 42 S C 0.646 175.154 174.600 -0.155 0.000 1.271 42 S CA -0.131 58.009 58.200 -0.100 0.000 0.985 42 S CB 0.676 63.832 63.200 -0.074 0.000 0.968 42 S HN 0.436 nan 8.310 nan 0.000 0.568 43 D N 0.404 120.720 120.400 -0.140 0.000 2.104 43 D HA -0.105 4.519 4.640 -0.027 0.000 0.194 43 D C 1.926 178.125 176.300 -0.168 0.000 0.994 43 D CA 1.606 55.505 54.000 -0.167 0.000 0.830 43 D CB -0.457 40.284 40.800 -0.099 0.000 0.959 43 D HN 0.657 nan 8.370 nan 0.000 0.452 44 Q N 0.399 120.132 119.800 -0.112 0.000 2.119 44 Q HA -0.117 4.206 4.340 -0.027 0.000 0.201 44 Q C 1.742 177.682 176.000 -0.100 0.000 0.972 44 Q CA 1.113 56.862 55.803 -0.089 0.000 0.847 44 Q CB -0.066 28.637 28.738 -0.059 0.000 0.903 44 Q HN 0.053 nan 8.270 nan 0.000 0.433 45 E N 0.154 120.289 120.200 -0.109 0.000 2.049 45 E HA -0.181 4.153 4.350 -0.027 0.000 0.198 45 E C 1.981 178.492 176.600 -0.148 0.000 1.007 45 E CA 1.216 57.555 56.400 -0.101 0.000 0.809 45 E CB -0.438 29.209 29.700 -0.088 0.000 0.749 45 E HN 0.413 nan 8.360 nan 0.000 0.450 46 L N 0.384 121.431 121.223 -0.294 0.000 2.093 46 L HA -0.142 4.182 4.340 -0.027 0.000 0.208 46 L C 2.268 178.937 176.870 -0.336 0.000 1.085 46 L CA 1.091 55.601 54.840 -0.550 0.000 0.755 46 L CB -0.267 41.029 42.059 -1.272 0.000 0.904 46 L HN 0.045 nan 8.230 nan 0.000 0.435 47 K N -0.234 120.045 120.400 -0.202 0.000 2.442 47 K HA -0.096 4.208 4.320 -0.027 0.000 0.198 47 K C 1.984 178.587 176.600 0.005 0.000 1.042 47 K CA 1.360 57.631 56.287 -0.027 0.000 0.958 47 K CB -0.053 32.429 32.500 -0.030 0.000 0.766 47 K HN 0.367 nan 8.250 nan 0.000 0.474 48 S N -0.350 115.339 115.700 -0.018 0.000 2.524 48 S HA 0.110 4.563 4.470 -0.027 0.000 0.215 48 S C 0.699 175.318 174.600 0.032 0.000 0.986 48 S CA -0.462 57.741 58.200 0.006 0.000 0.911 48 S CB 0.060 63.255 63.200 -0.008 0.000 0.805 48 S HN 0.143 nan 8.310 nan 0.000 0.501 49 M N 2.324 121.954 119.600 0.050 0.000 2.077 49 M HA 0.533 4.996 4.480 -0.027 0.000 0.348 49 M C 1.161 177.548 176.300 0.145 0.000 1.252 49 M CA -0.329 55.031 55.300 0.100 0.000 1.096 49 M CB 1.109 33.782 32.600 0.121 0.000 1.568 49 M HN 0.320 nan 8.290 nan 0.000 0.456 50 A N 5.864 128.752 122.820 0.113 0.000 1.948 50 A HA -0.218 4.085 4.320 -0.027 0.000 0.220 50 A C 1.898 179.564 177.584 0.136 0.000 1.177 50 A CA 2.280 54.379 52.037 0.103 0.000 0.636 50 A CB -0.579 18.465 19.000 0.075 0.000 0.815 50 A HN 0.970 nan 8.150 nan 0.000 0.449 51 K N -1.956 118.553 120.400 0.182 0.000 2.148 51 K HA -0.121 4.182 4.320 -0.027 0.000 0.204 51 K C 1.874 178.657 176.600 0.304 0.000 1.050 51 K CA 1.577 58.002 56.287 0.229 0.000 0.942 51 K CB -0.523 32.123 32.500 0.243 0.000 0.724 51 K HN 0.350 nan 8.250 nan 0.000 0.446 52 F N 2.571 122.602 119.950 0.136 0.000 2.113 52 F HA 0.031 4.543 4.527 -0.025 0.000 0.297 52 F C 2.320 178.097 175.800 -0.039 0.000 1.103 52 F CA 1.843 59.797 58.000 -0.077 0.000 1.248 52 F CB -0.610 38.214 39.000 -0.293 0.000 0.999 52 F HN 0.125 nan 8.300 nan 0.000 0.475 53 G N -0.590 108.257 108.800 0.078 0.000 2.440 53 G HA2 -0.365 3.579 3.960 -0.027 0.000 0.218 53 G HA3 -0.365 3.579 3.960 -0.027 0.000 0.218 53 G C 1.263 176.117 174.900 -0.077 0.000 1.154 53 G CA 1.171 46.254 45.100 -0.027 0.000 0.767 53 G HN 0.447 nan 8.290 nan 0.000 0.552 54 D N -0.534 119.865 120.400 -0.003 0.000 2.097 54 D HA -0.159 4.465 4.640 -0.027 0.000 0.195 54 D C 2.082 178.365 176.300 -0.029 0.000 0.989 54 D CA 1.370 55.371 54.000 0.002 0.000 0.827 54 D CB -0.250 40.582 40.800 0.054 0.000 0.966 54 D HN 0.454 nan 8.370 nan 0.000 0.456 55 H N -0.745 118.262 119.070 -0.105 0.000 2.290 55 H HA -0.121 4.417 4.556 -0.030 0.000 0.298 55 H C 2.070 177.224 175.328 -0.291 0.000 1.087 55 H CA 3.185 59.146 56.048 -0.145 0.000 1.291 55 H CB -0.673 29.044 29.762 -0.076 0.000 1.369 55 H HN 0.229 nan 8.280 nan 0.000 0.492 56 T N -1.529 112.713 114.554 -0.520 0.000 2.788 56 T HA -0.129 4.204 4.350 -0.027 0.000 0.268 56 T C 1.854 176.405 174.700 -0.249 0.000 1.044 56 T CA 1.433 63.199 62.100 -0.557 0.000 1.139 56 T CB -0.287 68.168 68.868 -0.687 0.000 0.867 56 T HN 0.489 nan 8.240 nan 0.000 0.454 57 E N 1.262 121.339 120.200 -0.205 0.000 2.077 57 E HA -0.122 4.212 4.350 -0.027 0.000 0.193 57 E C 2.402 178.955 176.600 -0.078 0.000 0.989 57 E CA 1.140 57.480 56.400 -0.101 0.000 0.800 57 E CB -0.096 29.558 29.700 -0.078 0.000 0.746 57 E HN 0.576 nan 8.360 nan 0.000 0.452 58 K N 0.294 120.615 120.400 -0.132 0.000 2.097 58 K HA -0.083 4.220 4.320 -0.027 0.000 0.205 58 K C 2.177 178.684 176.600 -0.155 0.000 1.050 58 K CA 0.780 56.996 56.287 -0.119 0.000 0.938 58 K CB 0.022 32.457 32.500 -0.107 0.000 0.718 58 K HN -0.043 nan 8.250 nan 0.000 0.442 59 V N 0.698 120.444 119.914 -0.281 0.000 2.261 59 V HA -0.234 3.869 4.120 -0.027 0.000 0.246 59 V C 1.891 177.813 176.094 -0.286 0.000 1.047 59 V CA 1.810 63.910 62.300 -0.334 0.000 1.015 59 V CB -0.457 31.032 31.823 -0.557 0.000 0.642 59 V HN 0.196 nan 8.190 nan 0.000 0.446 60 F N 0.380 120.198 119.950 -0.221 0.000 2.367 60 F HA -0.045 4.470 4.527 -0.018 0.000 0.298 60 F C 2.280 178.035 175.800 -0.075 0.000 1.094 60 F CA 1.387 59.301 58.000 -0.143 0.000 1.409 60 F CB -0.471 38.428 39.000 -0.168 0.000 1.064 60 F HN 0.220 nan 8.300 nan 0.000 0.528 61 N N 0.972 119.706 118.700 0.057 0.000 2.084 61 N HA -0.200 4.524 4.740 -0.027 0.000 0.190 61 N C 1.818 177.340 175.510 0.020 0.000 1.030 61 N CA 1.222 54.291 53.050 0.032 0.000 0.849 61 N CB -0.353 38.139 38.487 0.009 0.000 1.012 61 N HN 0.175 nan 8.380 nan 0.000 0.423 62 L N 0.462 121.680 121.223 -0.010 0.000 2.046 62 L HA 0.001 4.325 4.340 -0.027 0.000 0.208 62 L C 2.317 179.211 176.870 0.041 0.000 1.077 62 L CA 1.628 56.473 54.840 0.008 0.000 0.747 62 L CB -0.827 41.227 42.059 -0.008 0.000 0.896 62 L HN 0.410 nan 8.230 nan 0.000 0.432 63 M N -1.716 117.881 119.600 -0.005 0.000 2.108 63 M HA -0.263 4.201 4.480 -0.027 0.000 0.261 63 M C 2.012 178.420 176.300 0.179 0.000 1.066 63 M CA 1.835 57.181 55.300 0.077 0.000 1.107 63 M CB -0.031 32.496 32.600 -0.121 0.000 1.356 63 M HN 0.295 nan 8.290 nan 0.000 0.406 64 M N -0.166 119.505 119.600 0.117 0.000 2.175 64 M HA -0.146 4.318 4.480 -0.027 0.000 0.264 64 M C 1.752 178.098 176.300 0.077 0.000 1.063 64 M CA 1.619 56.982 55.300 0.106 0.000 1.119 64 M CB -1.384 31.262 32.600 0.076 0.000 1.377 64 M HN 0.343 nan 8.290 nan 0.000 0.415 65 E N -0.217 120.027 120.200 0.074 0.000 2.072 65 E HA -0.126 4.208 4.350 -0.027 0.000 0.191 65 E C 2.143 178.798 176.600 0.093 0.000 0.985 65 E CA 1.092 57.531 56.400 0.065 0.000 0.801 65 E CB 0.029 29.759 29.700 0.050 0.000 0.750 65 E HN 0.235 nan 8.360 nan 0.000 0.452 66 V N 1.289 121.291 119.914 0.146 0.000 2.343 66 V HA -0.270 3.834 4.120 -0.027 0.000 0.247 66 V C 2.311 178.563 176.094 0.262 0.000 1.051 66 V CA 1.816 64.247 62.300 0.218 0.000 1.036 66 V CB -0.691 31.304 31.823 0.287 0.000 0.654 66 V HN 0.316 nan 8.190 nan 0.000 0.451 67 A N 0.071 123.009 122.820 0.197 0.000 1.902 67 A HA -0.302 4.001 4.320 -0.027 0.000 0.217 67 A C 2.055 179.623 177.584 -0.026 0.000 1.181 67 A CA 2.237 54.200 52.037 -0.123 0.000 0.623 67 A CB -0.683 18.112 19.000 -0.342 0.000 0.818 67 A HN 0.581 nan 8.150 nan 0.000 0.443 68 D N -0.947 119.453 120.400 0.000 0.000 2.183 68 D HA -0.072 4.551 4.640 -0.027 0.000 0.203 68 D C 2.078 178.401 176.300 0.039 0.000 0.969 68 D CA 0.897 54.903 54.000 0.009 0.000 0.842 68 D CB -0.096 40.708 40.800 0.006 0.000 0.957 68 D HN 0.405 nan 8.370 nan 0.000 0.484 69 R N -0.067 120.468 120.500 0.058 0.000 2.275 69 R HA 0.281 4.605 4.340 -0.027 0.000 0.199 69 R C 0.771 177.108 176.300 0.061 0.000 0.989 69 R CA 0.199 56.332 56.100 0.055 0.000 1.016 69 R CB 0.132 30.467 30.300 0.058 0.000 0.918 69 R HN 0.067 nan 8.270 nan 0.000 0.473 70 A N 1.020 123.891 122.820 0.086 0.000 2.406 70 A HA 0.199 4.503 4.320 -0.027 0.000 0.243 70 A C -0.061 177.533 177.584 0.017 0.000 1.082 70 A CA 0.338 52.421 52.037 0.076 0.000 0.786 70 A CB 0.484 19.557 19.000 0.122 0.000 1.029 70 A HN 0.056 nan 8.150 nan 0.000 0.495 71 T N 1.500 116.045 114.554 -0.014 0.000 2.792 71 T HA 0.479 4.812 4.350 -0.027 0.000 0.280 71 T C -0.827 173.818 174.700 -0.092 0.000 0.990 71 T CA 0.034 62.109 62.100 -0.041 0.000 0.960 71 T CB 0.865 69.716 68.868 -0.028 0.000 0.939 71 T HN 0.695 nan 8.240 nan 0.000 0.439 72 D N 1.838 122.162 120.400 -0.127 0.000 2.701 72 D HA -0.169 4.454 4.640 -0.027 0.000 0.235 72 D C 0.622 176.748 176.300 -0.289 0.000 1.155 72 D CA 1.342 55.231 54.000 -0.185 0.000 0.649 72 D CB -1.645 39.083 40.800 -0.119 0.000 1.050 72 D HN 0.739 nan 8.370 nan 0.000 0.425 73 S N -3.253 112.177 115.700 -0.451 0.000 3.476 73 S HA -0.220 4.234 4.470 -0.027 0.000 0.309 73 S C 0.306 174.845 174.600 -0.102 0.000 1.222 73 S CA 0.775 58.644 58.200 -0.551 0.000 0.922 73 S CB -0.879 61.820 63.200 -0.835 0.000 1.023 73 S HN 0.390 nan 8.310 nan 0.000 0.591 74 V N 3.308 123.180 119.914 -0.070 0.000 2.328 74 V HA 0.410 4.513 4.120 -0.027 0.000 0.278 74 V C -1.640 174.476 176.094 0.037 0.000 1.021 74 V CA -1.719 60.562 62.300 -0.031 0.000 0.838 74 V CB 1.327 33.114 31.823 -0.060 0.000 0.999 74 V HN 0.094 nan 8.190 nan 0.000 0.447 75 P HA 0.275 nan 4.420 nan 0.000 0.276 75 P C -0.323 176.993 177.300 0.027 0.000 1.244 75 P CA -0.470 62.693 63.100 0.105 0.000 0.801 75 P CB 1.139 32.869 31.700 0.050 0.000 1.006 76 L N 1.378 122.626 121.223 0.041 0.000 2.485 76 L HA 0.048 4.372 4.340 -0.027 0.000 0.275 76 L C 2.064 178.930 176.870 -0.007 0.000 1.207 76 L CA -0.231 54.617 54.840 0.014 0.000 0.855 76 L CB 0.088 42.161 42.059 0.023 0.000 1.114 76 L HN 0.463 nan 8.230 nan 0.000 0.485 77 A N 2.101 124.910 122.820 -0.019 0.000 1.940 77 A HA -0.205 4.099 4.320 -0.027 0.000 0.219 77 A C 2.312 179.882 177.584 -0.023 0.000 1.176 77 A CA 2.097 54.116 52.037 -0.029 0.000 0.631 77 A CB -0.637 18.346 19.000 -0.028 0.000 0.814 77 A HN 0.907 nan 8.150 nan 0.000 0.446 78 S N -0.108 115.585 115.700 -0.011 0.000 2.402 78 S HA -0.157 4.297 4.470 -0.027 0.000 0.229 78 S C 1.424 176.023 174.600 -0.001 0.000 1.021 78 S CA 1.287 59.484 58.200 -0.006 0.000 0.974 78 S CB -0.425 62.775 63.200 0.000 0.000 0.800 78 S HN 0.520 nan 8.310 nan 0.000 0.484 79 D N 2.342 122.747 120.400 0.008 0.000 2.117 79 D HA 0.122 4.746 4.640 -0.027 0.000 0.198 79 D C 2.296 178.597 176.300 0.001 0.000 0.982 79 D CA 1.340 55.353 54.000 0.022 0.000 0.828 79 D CB -0.635 40.196 40.800 0.052 0.000 0.967 79 D HN 0.512 nan 8.370 nan 0.000 0.464 80 A N 0.998 123.800 122.820 -0.030 0.000 1.902 80 A HA -0.234 4.069 4.320 -0.027 0.000 0.217 80 A C 1.989 179.534 177.584 -0.066 0.000 1.181 80 A CA 1.665 53.656 52.037 -0.076 0.000 0.623 80 A CB -0.903 18.033 19.000 -0.106 0.000 0.818 80 A HN 0.300 nan 8.150 nan 0.000 0.443 81 N N -1.020 117.655 118.700 -0.042 0.000 2.069 81 N HA -0.163 4.561 4.740 -0.027 0.000 0.191 81 N C 1.683 177.185 175.510 -0.013 0.000 1.031 81 N CA 1.865 54.896 53.050 -0.031 0.000 0.852 81 N CB -0.124 38.349 38.487 -0.023 0.000 1.018 81 N HN 0.430 nan 8.380 nan 0.000 0.423 82 T N 1.717 116.270 114.554 -0.002 0.000 2.665 82 T HA -0.132 4.202 4.350 -0.027 0.000 0.268 82 T C 1.954 176.675 174.700 0.035 0.000 1.035 82 T CA 1.068 63.175 62.100 0.012 0.000 1.151 82 T CB -0.248 68.631 68.868 0.017 0.000 0.862 82 T HN 0.207 nan 8.240 nan 0.000 0.438 83 L N 0.579 121.833 121.223 0.052 0.000 2.093 83 L HA -0.064 4.260 4.340 -0.027 0.000 0.208 83 L C 2.617 179.588 176.870 0.168 0.000 1.085 83 L CA 0.763 55.695 54.840 0.153 0.000 0.755 83 L CB -0.581 41.526 42.059 0.080 0.000 0.904 83 L HN 0.159 nan 8.230 nan 0.000 0.435 84 V N -0.986 118.938 119.914 0.017 0.000 2.379 84 V HA -0.197 3.907 4.120 -0.027 0.000 0.245 84 V C 2.296 178.418 176.094 0.046 0.000 1.044 84 V CA 1.343 63.643 62.300 0.001 0.000 1.036 84 V CB -0.404 31.384 31.823 -0.057 0.000 0.664 84 V HN 0.459 nan 8.190 nan 0.000 0.453 85 Q N -0.964 118.853 119.800 0.028 0.000 2.432 85 Q HA 0.194 4.517 4.340 -0.027 0.000 0.205 85 Q C 0.933 176.941 176.000 0.012 0.000 0.945 85 Q CA 0.075 55.888 55.803 0.017 0.000 0.924 85 Q CB -0.016 28.724 28.738 0.003 0.000 1.016 85 Q HN 0.534 nan 8.270 nan 0.000 0.503 86 M N 1.262 120.866 119.600 0.007 0.000 2.284 86 M HA -0.077 4.386 4.480 -0.027 0.000 0.351 86 M C 1.278 177.553 176.300 -0.042 0.000 1.443 86 M CA 0.504 55.767 55.300 -0.062 0.000 1.031 86 M CB 0.463 32.935 32.600 -0.213 0.000 1.893 86 M HN -0.066 nan 8.290 nan 0.000 0.456 87 K N 2.081 122.458 120.400 -0.038 0.000 2.113 87 K HA -0.242 4.062 4.320 -0.027 0.000 0.208 87 K C 1.564 178.161 176.600 -0.005 0.000 1.047 87 K CA 1.762 58.043 56.287 -0.011 0.000 0.928 87 K CB -0.027 32.467 32.500 -0.011 0.000 0.716 87 K HN 0.633 nan 8.250 nan 0.000 0.446 88 Q N -0.544 119.221 119.800 -0.058 0.000 2.364 88 Q HA -0.092 4.232 4.340 -0.027 0.000 0.207 88 Q C 0.652 176.708 176.000 0.093 0.000 0.970 88 Q CA 1.146 56.931 55.803 -0.030 0.000 0.888 88 Q CB 0.036 28.721 28.738 -0.087 0.000 0.951 88 Q HN 0.544 nan 8.270 nan 0.000 0.469 89 H N -1.307 117.793 119.070 0.050 0.000 2.542 89 H HA 0.158 4.684 4.556 -0.049 0.000 0.283 89 H C 1.586 176.948 175.328 0.057 0.000 1.059 89 H CA 0.156 56.247 56.048 0.070 0.000 1.162 89 H CB 0.655 30.504 29.762 0.145 0.000 1.539 89 H HN 0.277 nan 8.280 nan 0.000 0.543 90 S N -0.065 115.723 115.700 0.146 0.000 2.400 90 S HA -0.186 4.267 4.470 -0.027 0.000 0.232 90 S C 2.016 176.669 174.600 0.089 0.000 1.025 90 S CA 1.504 59.761 58.200 0.095 0.000 0.993 90 S CB -0.103 63.134 63.200 0.063 0.000 0.808 90 S HN 0.233 nan 8.310 nan 0.000 0.478 91 S N 0.156 115.917 115.700 0.101 0.000 2.556 91 S HA 0.412 4.866 4.470 -0.027 0.000 0.216 91 S C 0.415 175.080 174.600 0.109 0.000 0.970 91 S CA -0.641 57.627 58.200 0.112 0.000 0.912 91 S CB -0.544 62.747 63.200 0.152 0.000 0.790 91 S HN 0.464 nan 8.310 nan 0.000 0.504 92 L N 2.140 123.407 121.223 0.072 0.000 2.439 92 L HA 0.444 4.767 4.340 -0.027 0.000 0.261 92 L C 0.751 177.676 176.870 0.091 0.000 1.153 92 L CA -0.582 54.282 54.840 0.039 0.000 0.808 92 L CB 1.103 43.197 42.059 0.059 0.000 1.126 92 L HN 0.200 nan 8.230 nan 0.000 0.460 93 T N -4.275 110.340 114.554 0.101 0.000 2.926 93 T HA 0.233 4.566 4.350 -0.027 0.000 0.289 93 T C 0.952 175.740 174.700 0.146 0.000 1.054 93 T CA -0.067 62.088 62.100 0.092 0.000 1.015 93 T CB 1.586 70.498 68.868 0.073 0.000 1.167 93 T HN 0.739 nan 8.240 nan 0.000 0.526 94 T N -1.935 112.664 114.554 0.076 0.000 2.881 94 T HA 0.036 4.370 4.350 -0.027 0.000 0.270 94 T C 2.261 177.052 174.700 0.151 0.000 1.068 94 T CA 1.317 63.468 62.100 0.085 0.000 1.131 94 T CB -1.196 67.662 68.868 -0.015 0.000 0.871 94 T HN 0.882 nan 8.240 nan 0.000 0.479 95 G N 1.679 110.539 108.800 0.099 0.000 2.450 95 G HA2 -0.234 3.709 3.960 -0.027 0.000 0.220 95 G HA3 -0.234 3.709 3.960 -0.027 0.000 0.220 95 G C 1.493 176.426 174.900 0.056 0.000 1.130 95 G CA 0.876 46.015 45.100 0.065 0.000 0.760 95 G HN 0.647 nan 8.290 nan 0.000 0.557 96 N N 0.061 118.806 118.700 0.076 0.000 2.120 96 N HA -0.073 4.650 4.740 -0.027 0.000 0.188 96 N C 1.820 177.266 175.510 -0.108 0.000 1.024 96 N CA 1.302 54.334 53.050 -0.030 0.000 0.852 96 N CB -0.312 38.058 38.487 -0.195 0.000 1.003 96 N HN 0.411 nan 8.380 nan 0.000 0.424 97 F N 1.254 121.178 119.950 -0.044 0.000 2.206 97 F HA 0.013 4.545 4.527 0.007 0.000 0.298 97 F C 2.247 178.134 175.800 0.145 0.000 1.090 97 F CA 0.665 58.670 58.000 0.007 0.000 1.323 97 F CB -0.174 38.840 39.000 0.023 0.000 1.028 97 F HN 0.028 nan 8.300 nan 0.000 0.492 98 E N 0.717 121.070 120.200 0.256 0.000 2.070 98 E HA -0.255 4.079 4.350 -0.027 0.000 0.197 98 E C 2.049 178.740 176.600 0.152 0.000 1.004 98 E CA 1.502 58.016 56.400 0.190 0.000 0.805 98 E CB -0.233 29.524 29.700 0.095 0.000 0.744 98 E HN 0.429 nan 8.360 nan 0.000 0.451 99 K N 0.452 120.857 120.400 0.009 0.000 2.057 99 K HA -0.173 4.130 4.320 -0.027 0.000 0.207 99 K C 2.232 178.947 176.600 0.191 0.000 1.049 99 K CA 0.917 57.128 56.287 -0.126 0.000 0.931 99 K CB -0.225 32.004 32.500 -0.451 0.000 0.714 99 K HN 0.024 nan 8.250 nan 0.000 0.440 100 L N 0.438 121.651 121.223 -0.017 0.000 2.042 100 L HA -0.142 4.182 4.340 -0.027 0.000 0.210 100 L C 1.852 178.607 176.870 -0.192 0.000 1.076 100 L CA 1.731 56.341 54.840 -0.383 0.000 0.749 100 L CB -0.434 41.083 42.059 -0.904 0.000 0.893 100 L HN 0.038 nan 8.230 nan 0.000 0.432 101 F N -1.477 118.504 119.950 0.051 0.000 2.259 101 F HA -0.115 4.391 4.527 -0.035 0.000 0.298 101 F C 2.346 178.249 175.800 0.172 0.000 1.088 101 F CA 1.334 59.411 58.000 0.128 0.000 1.358 101 F CB -0.795 38.284 39.000 0.132 0.000 1.040 101 F HN -0.123 nan 8.300 nan 0.000 0.505 102 V N -0.056 120.067 119.914 0.348 0.000 2.295 102 V HA -0.320 3.783 4.120 -0.027 0.000 0.246 102 V C 2.581 178.854 176.094 0.297 0.000 1.049 102 V CA 1.856 64.345 62.300 0.315 0.000 1.024 102 V CB -1.354 30.672 31.823 0.339 0.000 0.648 102 V HN 0.352 nan 8.190 nan 0.000 0.447 103 A N -0.374 122.650 122.820 0.340 0.000 1.902 103 A HA -0.186 4.118 4.320 -0.027 0.000 0.217 103 A C 2.248 179.949 177.584 0.194 0.000 1.181 103 A CA 2.053 54.258 52.037 0.279 0.000 0.623 103 A CB -0.540 18.684 19.000 0.374 0.000 0.818 103 A HN 0.519 nan 8.150 nan 0.000 0.443 104 L N -0.290 121.012 121.223 0.131 0.000 2.017 104 L HA -0.130 4.193 4.340 -0.027 0.000 0.208 104 L C 2.336 179.255 176.870 0.081 0.000 1.073 104 L CA 1.611 56.477 54.840 0.043 0.000 0.745 104 L CB -0.217 41.816 42.059 -0.044 0.000 0.894 104 L HN 0.185 nan 8.230 nan 0.000 0.432 105 V N 0.128 120.147 119.914 0.175 0.000 2.343 105 V HA -0.294 3.809 4.120 -0.027 0.000 0.247 105 V C 2.506 178.685 176.094 0.142 0.000 1.051 105 V CA 2.128 64.537 62.300 0.183 0.000 1.036 105 V CB -0.595 31.380 31.823 0.254 0.000 0.654 105 V HN 0.589 nan 8.190 nan 0.000 0.451 106 E N -0.626 119.666 120.200 0.153 0.000 2.077 106 E HA -0.294 4.040 4.350 -0.027 0.000 0.193 106 E C 2.190 178.853 176.600 0.106 0.000 0.989 106 E CA 1.805 58.278 56.400 0.121 0.000 0.800 106 E CB -0.291 29.481 29.700 0.120 0.000 0.746 106 E HN 0.711 nan 8.360 nan 0.000 0.452 107 Y N 0.701 121.000 120.300 -0.001 0.000 2.145 107 Y HA -0.229 4.306 4.550 -0.026 0.000 0.286 107 Y C 2.235 178.098 175.900 -0.060 0.000 1.145 107 Y CA 2.128 60.210 58.100 -0.031 0.000 1.148 107 Y CB -0.098 38.326 38.460 -0.060 0.000 0.981 107 Y HN 0.045 nan 8.280 nan 0.000 0.507 108 M N -0.418 119.194 119.600 0.020 0.000 2.117 108 M HA -0.234 4.230 4.480 -0.027 0.000 0.262 108 M C 2.234 178.589 176.300 0.091 0.000 1.065 108 M CA 1.789 57.009 55.300 -0.133 0.000 1.114 108 M CB -0.302 32.091 32.600 -0.345 0.000 1.361 108 M HN 0.185 nan 8.290 nan 0.000 0.408 109 R N -0.045 120.500 120.500 0.075 0.000 2.115 109 R HA -0.039 4.285 4.340 -0.027 0.000 0.230 109 R C 2.165 178.491 176.300 0.042 0.000 1.111 109 R CA 1.355 57.508 56.100 0.088 0.000 0.976 109 R CB -0.343 30.009 30.300 0.086 0.000 0.870 109 R HN 0.350 nan 8.270 nan 0.000 0.445 110 A N 1.055 123.863 122.820 -0.021 0.000 2.123 110 A HA -0.003 4.300 4.320 -0.027 0.000 0.214 110 A C 1.018 178.545 177.584 -0.095 0.000 1.152 110 A CA 0.275 52.274 52.037 -0.064 0.000 0.728 110 A CB -0.090 18.850 19.000 -0.100 0.000 0.814 110 A HN 0.337 nan 8.150 nan 0.000 0.464 111 S N -1.013 114.631 115.700 -0.093 0.000 2.585 111 S HA 0.410 4.864 4.470 -0.027 0.000 0.273 111 S C 1.219 175.836 174.600 0.028 0.000 1.339 111 S CA -0.027 58.142 58.200 -0.051 0.000 1.028 111 S CB 1.353 64.630 63.200 0.127 0.000 0.906 111 S HN 0.479 nan 8.310 nan 0.000 0.528 112 G N 0.335 109.144 108.800 0.015 0.000 2.534 112 G HA2 0.001 3.944 3.960 -0.027 0.000 0.217 112 G HA3 0.001 3.944 3.960 -0.027 0.000 0.217 112 G C 0.577 175.475 174.900 -0.003 0.000 1.128 112 G CA 0.301 45.406 45.100 0.008 0.000 0.784 112 G HN 0.770 nan 8.290 nan 0.000 0.542 113 Q N 1.689 121.492 119.800 0.004 0.000 2.288 113 Q HA 0.401 4.724 4.340 -0.027 0.000 0.254 113 Q C 0.400 176.225 176.000 -0.291 0.000 0.932 113 Q CA -0.436 55.275 55.803 -0.154 0.000 0.902 113 Q CB 0.923 29.550 28.738 -0.186 0.000 1.203 113 Q HN 0.192 nan 8.270 nan 0.000 0.415 114 S N 3.106 118.621 115.700 -0.309 0.000 2.549 114 S HA 0.534 4.987 4.470 -0.027 0.000 0.283 114 S C -0.630 173.677 174.600 -0.489 0.000 1.320 114 S CA -0.362 57.699 58.200 -0.231 0.000 1.058 114 S CB 0.137 63.264 63.200 -0.123 0.000 0.882 114 S HN 0.432 nan 8.310 nan 0.000 0.498 115 F N 0.230 120.218 119.950 0.063 0.000 2.613 115 F HA 0.334 4.845 4.527 -0.026 0.000 0.310 115 F C 0.007 175.913 175.800 0.176 0.000 1.085 115 F CA -1.213 56.850 58.000 0.105 0.000 0.945 115 F CB 1.732 40.770 39.000 0.065 0.000 1.298 115 F HN 0.545 nan 8.300 nan 0.000 0.455 116 D N 0.949 121.646 120.400 0.496 0.000 2.619 116 D HA 0.169 4.792 4.640 -0.027 0.000 0.224 116 D C 0.857 177.469 176.300 0.520 0.000 1.133 116 D CA 0.374 54.619 54.000 0.409 0.000 1.017 116 D CB 0.422 41.432 40.800 0.350 0.000 1.077 116 D HN 0.425 nan 8.370 nan 0.000 0.503 117 S N 1.769 117.722 115.700 0.423 0.000 2.370 117 S HA -0.274 4.179 4.470 -0.027 0.000 0.226 117 S C 1.933 176.745 174.600 0.353 0.000 1.033 117 S CA 1.343 59.780 58.200 0.395 0.000 1.011 117 S CB -0.100 63.256 63.200 0.261 0.000 0.852 117 S HN 0.711 nan 8.310 nan 0.000 0.457 118 Q N 0.797 120.746 119.800 0.247 0.000 2.135 118 Q HA -0.060 4.263 4.340 -0.027 0.000 0.204 118 Q C 2.122 178.211 176.000 0.148 0.000 0.981 118 Q CA 1.749 57.655 55.803 0.172 0.000 0.856 118 Q CB -0.554 28.252 28.738 0.114 0.000 0.902 118 Q HN 0.387 nan 8.270 nan 0.000 0.425 119 S N -0.122 115.665 115.700 0.146 0.000 2.383 119 S HA -0.087 4.367 4.470 -0.027 0.000 0.227 119 S C 1.230 175.810 174.600 -0.033 0.000 1.026 119 S CA 0.839 59.023 58.200 -0.027 0.000 0.981 119 S CB -0.302 62.855 63.200 -0.072 0.000 0.818 119 S HN 0.629 nan 8.310 nan 0.000 0.472 120 W N 1.630 123.120 121.300 0.317 0.000 2.436 120 W HA 0.035 4.676 4.660 -0.031 0.000 0.284 120 W C 2.264 178.971 176.519 0.314 0.000 1.225 120 W CA 0.622 58.226 57.345 0.432 0.000 1.271 120 W CB -0.530 29.165 29.460 0.390 0.000 1.114 120 W HN 0.319 nan 8.180 nan 0.000 0.559 121 D N 0.270 120.900 120.400 0.385 0.000 2.097 121 D HA -0.208 4.416 4.640 -0.027 0.000 0.195 121 D C 2.132 178.481 176.300 0.082 0.000 0.989 121 D CA 1.489 55.626 54.000 0.228 0.000 0.827 121 D CB -0.192 40.717 40.800 0.181 0.000 0.966 121 D HN 0.008 nan 8.370 nan 0.000 0.456 122 R N -1.167 119.357 120.500 0.041 0.000 2.073 122 R HA -0.158 4.165 4.340 -0.027 0.000 0.234 122 R C 2.366 178.602 176.300 -0.106 0.000 1.134 122 R CA 1.275 57.344 56.100 -0.052 0.000 0.952 122 R CB -0.681 29.569 30.300 -0.083 0.000 0.850 122 R HN 0.210 nan 8.270 nan 0.000 0.433 123 F N 0.754 120.535 119.950 -0.282 0.000 2.095 123 F HA -0.083 4.432 4.527 -0.020 0.000 0.298 123 F C 2.001 177.541 175.800 -0.434 0.000 1.104 123 F CA 1.994 59.789 58.000 -0.341 0.000 1.232 123 F CB -0.955 37.860 39.000 -0.309 0.000 0.987 123 F HN 0.125 nan 8.300 nan 0.000 0.475 124 G N -0.029 108.375 108.800 -0.661 0.000 2.446 124 G HA2 -0.342 3.602 3.960 -0.027 0.000 0.217 124 G HA3 -0.342 3.602 3.960 -0.027 0.000 0.217 124 G C 1.789 176.277 174.900 -0.686 0.000 1.168 124 G CA 0.945 45.236 45.100 -1.348 0.000 0.771 124 G HN 0.419 nan 8.290 nan 0.000 0.551 125 K N 0.311 120.501 120.400 -0.350 0.000 2.026 125 K HA -0.133 4.170 4.320 -0.027 0.000 0.208 125 K C 2.301 178.751 176.600 -0.250 0.000 1.048 125 K CA 1.439 57.596 56.287 -0.218 0.000 0.929 125 K CB -0.162 32.264 32.500 -0.122 0.000 0.713 125 K HN 0.165 nan 8.250 nan 0.000 0.439 126 N N 1.085 119.614 118.700 -0.286 0.000 2.244 126 N HA -0.154 4.569 4.740 -0.027 0.000 0.183 126 N C 1.693 177.007 175.510 -0.326 0.000 1.016 126 N CA 0.744 53.640 53.050 -0.258 0.000 0.866 126 N CB -0.272 38.087 38.487 -0.214 0.000 0.980 126 N HN 0.158 nan 8.380 nan 0.000 0.430 127 L N 0.796 121.707 121.223 -0.520 0.000 2.056 127 L HA -0.014 4.310 4.340 -0.027 0.000 0.207 127 L C 2.002 178.659 176.870 -0.355 0.000 1.078 127 L CA 1.122 55.658 54.840 -0.507 0.000 0.749 127 L CB -0.566 41.039 42.059 -0.756 0.000 0.901 127 L HN -0.132 nan 8.230 nan 0.000 0.433 128 V N -1.073 118.648 119.914 -0.322 0.000 2.332 128 V HA -0.310 3.794 4.120 -0.027 0.000 0.248 128 V C 2.774 178.759 176.094 -0.180 0.000 1.055 128 V CA 1.936 64.109 62.300 -0.212 0.000 1.038 128 V CB -0.713 31.031 31.823 -0.133 0.000 0.651 128 V HN 0.617 nan 8.190 nan 0.000 0.450 129 S N -0.529 115.069 115.700 -0.169 0.000 2.368 129 S HA -0.184 4.269 4.470 -0.027 0.000 0.225 129 S C 2.103 176.622 174.600 -0.134 0.000 1.030 129 S CA 1.618 59.739 58.200 -0.131 0.000 0.999 129 S CB -0.306 62.823 63.200 -0.118 0.000 0.844 129 S HN 0.636 nan 8.310 nan 0.000 0.459 130 A N 1.012 123.736 122.820 -0.160 0.000 1.969 130 A HA 0.125 4.428 4.320 -0.027 0.000 0.218 130 A C 2.141 179.633 177.584 -0.153 0.000 1.169 130 A CA 1.055 53.006 52.037 -0.143 0.000 0.635 130 A CB -0.605 18.307 19.000 -0.147 0.000 0.810 130 A HN 0.560 nan 8.150 nan 0.000 0.445 131 L N -0.512 120.588 121.223 -0.206 0.000 2.027 131 L HA -0.163 4.161 4.340 -0.027 0.000 0.206 131 L C 2.877 179.644 176.870 -0.172 0.000 1.074 131 L CA 1.479 56.175 54.840 -0.240 0.000 0.745 131 L CB -0.561 41.260 42.059 -0.397 0.000 0.898 131 L HN 0.314 nan 8.230 nan 0.000 0.433 132 S N 0.001 115.615 115.700 -0.144 0.000 2.359 132 S HA -0.209 4.245 4.470 -0.027 0.000 0.224 132 S C 2.184 176.737 174.600 -0.079 0.000 1.035 132 S CA 1.752 59.893 58.200 -0.098 0.000 1.018 132 S CB -0.393 62.759 63.200 -0.081 0.000 0.876 132 S HN 0.631 nan 8.310 nan 0.000 0.448 133 S N 2.059 117.710 115.700 -0.080 0.000 2.423 133 S HA 0.094 4.547 4.470 -0.027 0.000 0.231 133 S C 1.752 176.316 174.600 -0.059 0.000 1.014 133 S CA 0.756 58.919 58.200 -0.063 0.000 0.965 133 S CB -0.425 62.738 63.200 -0.063 0.000 0.785 133 S HN 0.511 nan 8.310 nan 0.000 0.495 134 A N 0.620 123.396 122.820 -0.072 0.000 2.238 134 A HA 0.579 4.882 4.320 -0.027 0.000 0.208 134 A C 1.669 179.221 177.584 -0.055 0.000 1.177 134 A CA 0.518 52.517 52.037 -0.063 0.000 0.804 134 A CB -0.975 17.980 19.000 -0.074 0.000 0.823 134 A HN 1.460 nan 8.150 nan 0.000 0.482 135 G N -1.727 107.040 108.800 -0.054 0.000 2.192 135 G HA2 -0.204 3.739 3.960 -0.027 0.000 0.193 135 G HA3 -0.204 3.739 3.960 -0.027 0.000 0.193 135 G C 0.236 175.112 174.900 -0.040 0.000 0.999 135 G CA 0.056 45.132 45.100 -0.040 0.000 0.659 135 G HN 0.515 nan 8.290 nan 0.000 0.503 136 M N 2.011 121.573 119.600 -0.063 0.000 2.219 136 M HA 0.428 4.891 4.480 -0.027 0.000 0.353 136 M C 0.767 177.045 176.300 -0.037 0.000 1.304 136 M CA -0.080 55.185 55.300 -0.059 0.000 1.115 136 M CB 0.422 32.949 32.600 -0.122 0.000 1.664 136 M HN -0.005 nan 8.290 nan 0.000 0.459 137 K N 0.000 120.394 120.400 -0.011 0.000 2.780 137 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 137 K CA 0.000 56.287 56.287 0.001 0.000 0.838 137 K CB 0.000 32.508 32.500 0.014 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543