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 3cki_1_B DATA FIRST_RESID 1 DATA SEQUENCE cTcSPSHPQD AFcNSDIVIR AKVVGKKLVK EGPFGTLVYT IKQMKMYRGF DATA SEQUENCE TKMPHVQYIH TEASESLcGL KLEVNKYQYL LTGRVYDGKM YTGLcNFVER DATA SEQUENCE WDQLTLSQRK GLNYRYHLGc N 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.076 174.090 -0.024 0.000 1.270 1 c CA 0.000 56.309 56.329 -0.034 0.000 1.963 1 c CB 0.000 42.491 42.510 -0.031 0.000 2.134 2 T N 2.581 117.123 114.554 -0.020 0.000 2.881 2 T HA 0.788 5.139 4.350 0.002 0.000 0.290 2 T C -0.326 174.368 174.700 -0.010 0.000 1.000 2 T CA -0.507 61.584 62.100 -0.015 0.000 0.978 2 T CB 0.898 69.758 68.868 -0.014 0.000 0.997 2 T HN 0.920 nan 8.240 nan 0.000 0.443 3 c N 1.664 120.259 118.600 -0.008 0.000 2.529 3 c HA 0.882 5.453 4.570 0.002 0.000 0.329 3 c C 0.509 174.598 174.090 -0.001 0.000 1.194 3 c CA -0.889 55.438 56.329 -0.003 0.000 1.779 3 c CB 1.541 44.050 42.510 -0.003 0.000 2.322 3 c HN 0.974 nan 8.230 nan 0.000 0.500 4 S N 2.705 118.408 115.700 0.006 0.000 2.566 4 S HA 0.591 5.062 4.470 0.002 0.000 0.324 4 S C -1.819 172.791 174.600 0.017 0.000 1.081 4 S CA -0.676 57.529 58.200 0.009 0.000 1.105 4 S CB 0.290 63.497 63.200 0.012 0.000 0.981 4 S HN 0.777 nan 8.310 nan 0.000 0.464 5 P HA 0.396 nan 4.420 nan 0.000 0.271 5 P C -0.040 177.285 177.300 0.041 0.000 1.244 5 P CA -0.276 62.836 63.100 0.020 0.000 0.793 5 P CB 1.149 32.848 31.700 -0.002 0.000 0.984 6 S N -1.926 113.813 115.700 0.066 0.000 4.140 6 S HA 0.217 4.688 4.470 0.002 0.000 0.286 6 S C -1.158 173.519 174.600 0.127 0.000 1.074 6 S CA -0.413 57.845 58.200 0.096 0.000 1.289 6 S CB -0.225 63.037 63.200 0.102 0.000 1.584 6 S HN 0.720 nan 8.310 nan 0.000 0.675 7 H N 2.721 121.832 119.070 0.068 0.000 2.487 7 H HA 0.454 5.011 4.556 0.002 0.000 0.333 7 H C -1.669 173.723 175.328 0.106 0.000 1.114 7 H CA -1.577 54.516 56.048 0.075 0.000 1.310 7 H CB 1.744 31.539 29.762 0.054 0.000 1.462 7 H HN 0.179 nan 8.280 nan 0.000 0.516 8 P HA -0.103 nan 4.420 nan 0.000 0.227 8 P C 1.029 178.349 177.300 0.033 0.000 1.161 8 P CA 0.674 63.771 63.100 -0.005 0.000 0.788 8 P CB 0.608 32.302 31.700 -0.011 0.000 0.822 9 Q N 0.355 120.273 119.800 0.197 0.000 2.245 9 Q HA -0.074 4.267 4.340 0.002 0.000 0.201 9 Q C 1.877 178.030 176.000 0.256 0.000 0.955 9 Q CA 1.399 57.359 55.803 0.262 0.000 0.870 9 Q CB -0.542 28.437 28.738 0.401 0.000 0.945 9 Q HN 0.107 nan 8.270 nan 0.000 0.461 10 D N -0.688 119.879 120.400 0.278 0.000 2.137 10 D HA -0.023 4.619 4.640 0.002 0.000 0.202 10 D C 1.537 177.930 176.300 0.155 0.000 0.970 10 D CA 1.141 55.251 54.000 0.184 0.000 0.837 10 D CB 0.026 40.927 40.800 0.167 0.000 0.981 10 D HN 0.357 nan 8.370 nan 0.000 0.475 11 A N 0.777 123.685 122.820 0.147 0.000 1.933 11 A HA -0.176 4.145 4.320 0.002 0.000 0.218 11 A C 2.041 179.656 177.584 0.051 0.000 1.175 11 A CA 0.864 52.959 52.037 0.098 0.000 0.628 11 A CB -0.937 18.135 19.000 0.119 0.000 0.814 11 A HN 0.202 nan 8.150 nan 0.000 0.444 12 F N 0.514 120.412 119.950 -0.086 0.000 2.043 12 F HA -0.281 4.247 4.527 0.001 0.000 0.297 12 F C 2.514 178.296 175.800 -0.031 0.000 1.121 12 F CA 2.017 59.953 58.000 -0.108 0.000 1.199 12 F CB -0.739 38.190 39.000 -0.119 0.000 0.968 12 F HN 0.294 nan 8.300 nan 0.000 0.478 13 c N 0.332 119.131 118.600 0.331 0.000 2.435 13 c HA -0.121 4.450 4.570 0.002 0.000 0.279 13 c C 2.393 176.535 174.090 0.087 0.000 1.321 13 c CA 1.312 57.773 56.329 0.220 0.000 1.752 13 c CB -1.727 40.903 42.510 0.198 0.000 1.959 13 c HN 0.526 nan 8.230 nan 0.000 0.500 14 N N 1.205 119.945 118.700 0.067 0.000 2.331 14 N HA -0.045 4.696 4.740 0.002 0.000 0.180 14 N C 0.814 176.330 175.510 0.009 0.000 1.019 14 N CA 0.711 53.786 53.050 0.042 0.000 0.881 14 N CB -0.093 38.425 38.487 0.052 0.000 0.972 14 N HN 0.611 nan 8.380 nan 0.000 0.435 15 S N -0.436 115.241 115.700 -0.038 0.000 2.601 15 S HA 0.207 4.678 4.470 0.002 0.000 0.271 15 S C 0.426 174.976 174.600 -0.084 0.000 1.305 15 S CA -0.744 57.416 58.200 -0.066 0.000 1.022 15 S CB 1.502 64.630 63.200 -0.118 0.000 0.940 15 S HN 0.049 nan 8.310 nan 0.000 0.525 16 D N 0.301 120.673 120.400 -0.047 0.000 2.162 16 D HA 0.119 4.760 4.640 0.002 0.000 0.205 16 D C 0.459 176.704 176.300 -0.092 0.000 0.964 16 D CA 1.043 55.022 54.000 -0.036 0.000 0.847 16 D CB 0.080 40.890 40.800 0.015 0.000 0.988 16 D HN 0.420 nan 8.370 nan 0.000 0.480 17 I N 0.921 121.427 120.570 -0.106 0.000 2.646 17 I HA 0.324 4.495 4.170 0.002 0.000 0.299 17 I C -0.265 175.735 176.117 -0.195 0.000 1.036 17 I CA -0.935 60.278 61.300 -0.145 0.000 1.074 17 I CB 2.214 40.162 38.000 -0.087 0.000 1.258 17 I HN -0.356 nan 8.210 nan 0.000 0.430 18 V N 6.284 126.066 119.914 -0.221 0.000 2.559 18 V HA 0.486 4.607 4.120 0.002 0.000 0.289 18 V C -0.297 175.804 176.094 0.012 0.000 1.036 18 V CA -0.440 61.739 62.300 -0.202 0.000 0.887 18 V CB 2.027 33.535 31.823 -0.524 0.000 1.022 18 V HN 0.702 nan 8.190 nan 0.000 0.442 19 I N 1.661 122.282 120.570 0.085 0.000 3.174 19 I HA 0.727 4.898 4.170 0.002 0.000 0.313 19 I C 0.318 176.590 176.117 0.259 0.000 1.155 19 I CA -1.269 60.137 61.300 0.177 0.000 0.977 19 I CB 2.659 40.670 38.000 0.017 0.000 1.248 19 I HN 0.576 nan 8.210 nan 0.000 0.453 20 R N 2.213 122.877 120.500 0.274 0.000 2.633 20 R HA 0.652 4.993 4.340 0.002 0.000 0.348 20 R C 0.298 176.640 176.300 0.069 0.000 1.100 20 R CA -0.319 55.927 56.100 0.243 0.000 1.068 20 R CB 0.162 30.570 30.300 0.179 0.000 1.351 20 R HN 0.735 nan 8.270 nan 0.000 0.575 21 A N 1.936 124.786 122.820 0.050 0.000 2.552 21 A HA 0.059 4.380 4.320 0.002 0.000 0.241 21 A C -0.149 177.458 177.584 0.039 0.000 1.103 21 A CA 0.370 52.405 52.037 -0.002 0.000 0.789 21 A CB 0.319 19.294 19.000 -0.041 0.000 1.050 21 A HN 0.447 nan 8.150 nan 0.000 0.515 22 K N -1.000 119.408 120.400 0.013 0.000 2.306 22 K HA 0.577 4.898 4.320 0.002 0.000 0.236 22 K C -0.794 175.823 176.600 0.029 0.000 1.013 22 K CA -0.809 55.512 56.287 0.056 0.000 0.857 22 K CB 1.946 34.462 32.500 0.026 0.000 1.214 22 K HN 0.265 nan 8.250 nan 0.000 0.449 23 V N 1.953 121.899 119.914 0.054 0.000 2.887 23 V HA 0.008 4.129 4.120 0.002 0.000 0.370 23 V C 1.090 177.203 176.094 0.032 0.000 1.322 23 V CA -0.100 62.212 62.300 0.020 0.000 1.267 23 V CB 0.474 32.284 31.823 -0.022 0.000 1.344 23 V HN 0.582 nan 8.190 nan 0.000 0.573 24 V N 1.126 121.053 119.914 0.022 0.000 2.688 24 V HA -0.159 3.962 4.120 0.002 0.000 0.256 24 V C 2.229 178.332 176.094 0.015 0.000 1.084 24 V CA 2.308 64.615 62.300 0.013 0.000 1.103 24 V CB -1.042 30.784 31.823 0.004 0.000 0.688 24 V HN 0.676 nan 8.190 nan 0.000 0.480 25 G N 0.712 109.524 108.800 0.020 0.000 2.830 25 G HA2 0.197 4.158 3.960 0.002 0.000 0.172 25 G HA3 0.197 4.158 3.960 0.002 0.000 0.172 25 G C 0.465 175.388 174.900 0.038 0.000 1.782 25 G CA 1.091 46.207 45.100 0.028 0.000 0.900 25 G HN 0.536 nan 8.290 nan 0.000 0.389 26 K N -1.239 119.195 120.400 0.055 0.000 2.719 26 K HA 0.294 4.616 4.320 0.002 0.000 0.281 26 K C -1.722 174.900 176.600 0.037 0.000 0.991 26 K CA -0.741 55.575 56.287 0.049 0.000 0.760 26 K CB 0.503 33.013 32.500 0.016 0.000 1.438 26 K HN 0.637 nan 8.250 nan 0.000 0.350 27 K N 0.577 120.942 120.400 -0.058 0.000 2.378 27 K HA 0.719 5.040 4.320 0.002 0.000 0.252 27 K C -1.036 175.448 176.600 -0.195 0.000 0.931 27 K CA -0.994 55.138 56.287 -0.258 0.000 0.794 27 K CB 2.323 34.555 32.500 -0.446 0.000 1.181 27 K HN 0.512 nan 8.250 nan 0.000 0.425 28 L N 3.110 124.204 121.223 -0.215 0.000 2.362 28 L HA 0.491 4.832 4.340 0.002 0.000 0.275 28 L C -1.068 175.723 176.870 -0.132 0.000 0.998 28 L CA -1.052 53.708 54.840 -0.133 0.000 0.820 28 L CB 1.926 43.929 42.059 -0.092 0.000 1.270 28 L HN 0.647 nan 8.230 nan 0.000 0.415 29 V N 2.899 122.760 119.914 -0.089 0.000 2.617 29 V HA 0.563 4.684 4.120 0.002 0.000 0.298 29 V C -0.072 176.004 176.094 -0.031 0.000 1.048 29 V CA -0.822 61.442 62.300 -0.060 0.000 0.964 29 V CB 1.362 33.158 31.823 -0.045 0.000 1.004 29 V HN 0.759 nan 8.190 nan 0.000 0.466 30 K N 1.126 121.520 120.400 -0.010 0.000 2.331 30 K HA 0.608 4.929 4.320 0.002 0.000 0.238 30 K C -0.661 175.943 176.600 0.006 0.000 1.058 30 K CA -0.936 55.352 56.287 0.001 0.000 0.871 30 K CB 2.036 34.546 32.500 0.017 0.000 1.292 30 K HN 0.721 nan 8.250 nan 0.000 0.470 31 E N -0.332 119.870 120.200 0.003 0.000 2.254 31 E HA 0.561 4.912 4.350 0.002 0.000 0.261 31 E C -0.103 176.502 176.600 0.007 0.000 1.051 31 E CA -0.586 55.813 56.400 -0.002 0.000 0.902 31 E CB 1.586 31.280 29.700 -0.010 0.000 1.168 31 E HN 0.740 nan 8.360 nan 0.000 0.423 32 G N 0.379 109.176 108.800 -0.004 0.000 2.350 32 G HA2 -0.059 3.902 3.960 0.002 0.000 0.282 32 G HA3 -0.059 3.902 3.960 0.002 0.000 0.282 32 G C -2.221 172.667 174.900 -0.020 0.000 1.314 32 G CA -0.772 44.330 45.100 0.004 0.000 0.915 32 G HN 0.426 nan 8.290 nan 0.000 0.499 33 P HA 0.045 nan 4.420 nan 0.000 0.213 33 P C 1.259 178.435 177.300 -0.207 0.000 1.176 33 P CA 1.865 64.938 63.100 -0.045 0.000 0.919 33 P CB -0.047 31.722 31.700 0.116 0.000 0.791 34 F N -2.948 117.003 119.950 0.003 0.000 2.667 34 F HA 0.418 4.947 4.527 0.002 0.000 0.288 34 F C 1.237 177.039 175.800 0.004 0.000 1.086 34 F CA 0.926 58.928 58.000 0.003 0.000 1.297 34 F CB 0.648 39.651 39.000 0.005 0.000 1.059 34 F HN 0.027 nan 8.300 nan 0.000 0.624 35 G N 0.087 108.988 108.800 0.169 0.000 2.406 35 G HA2 0.225 4.186 3.960 0.002 0.000 0.680 35 G HA3 0.225 4.186 3.960 0.002 0.000 0.680 35 G C -1.101 173.856 174.900 0.096 0.000 1.338 35 G CA -0.896 44.263 45.100 0.099 0.000 0.941 35 G HN -0.039 nan 8.290 nan 0.000 0.633 36 T N -0.029 114.568 114.554 0.072 0.000 2.907 36 T HA 0.731 5.082 4.350 0.002 0.000 0.292 36 T C -0.929 173.799 174.700 0.046 0.000 1.043 36 T CA -0.494 61.656 62.100 0.084 0.000 1.003 36 T CB 1.887 70.820 68.868 0.109 0.000 1.084 36 T HN 1.031 nan 8.240 nan 0.000 0.483 37 L N 2.228 123.476 121.223 0.041 0.000 2.381 37 L HA 0.870 5.211 4.340 0.002 0.000 0.268 37 L C -1.268 175.552 176.870 -0.084 0.000 0.997 37 L CA -0.858 53.936 54.840 -0.078 0.000 0.818 37 L CB 2.026 43.996 42.059 -0.148 0.000 1.310 37 L HN 0.471 nan 8.230 nan 0.000 0.416 38 V N 5.077 124.866 119.914 -0.209 0.000 2.524 38 V HA 0.500 4.621 4.120 0.002 0.000 0.297 38 V C -1.386 174.553 176.094 -0.257 0.000 1.035 38 V CA -0.280 61.872 62.300 -0.246 0.000 0.867 38 V CB 1.347 33.026 31.823 -0.240 0.000 1.004 38 V HN 0.647 nan 8.190 nan 0.000 0.426 39 Y N 3.367 123.582 120.300 -0.141 0.000 2.308 39 Y HA 0.535 5.086 4.550 0.001 0.000 0.329 39 Y C 1.079 176.952 175.900 -0.044 0.000 1.111 39 Y CA -0.186 57.863 58.100 -0.085 0.000 1.179 39 Y CB 1.744 40.144 38.460 -0.101 0.000 1.201 39 Y HN 0.522 nan 8.280 nan 0.000 0.483 40 T N 5.718 120.361 114.554 0.150 0.000 2.749 40 T HA 0.579 4.930 4.350 0.002 0.000 0.287 40 T C -0.707 174.008 174.700 0.026 0.000 0.970 40 T CA -0.440 61.725 62.100 0.108 0.000 0.980 40 T CB -0.227 68.723 68.868 0.136 0.000 0.924 40 T HN 0.438 nan 8.240 nan 0.000 0.456 41 I N 0.309 120.843 120.570 -0.060 0.000 2.730 41 I HA 0.732 4.904 4.170 0.002 0.000 0.298 41 I C -0.930 175.115 176.117 -0.121 0.000 1.089 41 I CA -1.533 59.724 61.300 -0.073 0.000 1.041 41 I CB 1.589 39.543 38.000 -0.077 0.000 1.235 41 I HN 0.044 nan 8.210 nan 0.000 0.423 42 K N 3.789 124.139 120.400 -0.083 0.000 2.267 42 K HA 0.371 4.692 4.320 0.002 0.000 0.282 42 K C -0.161 176.380 176.600 -0.099 0.000 1.078 42 K CA -0.346 55.890 56.287 -0.086 0.000 0.903 42 K CB 0.762 33.235 32.500 -0.045 0.000 1.111 42 K HN 0.696 nan 8.250 nan 0.000 0.475 43 Q N 2.696 122.398 119.800 -0.163 0.000 2.651 43 Q HA 0.123 4.464 4.340 0.002 0.000 0.224 43 Q C 0.081 176.026 176.000 -0.092 0.000 1.094 43 Q CA 0.744 56.451 55.803 -0.161 0.000 1.018 43 Q CB 0.532 29.096 28.738 -0.289 0.000 1.292 43 Q HN 0.605 nan 8.270 nan 0.000 0.588 44 M N -0.229 119.322 119.600 -0.082 0.000 2.183 44 M HA 0.301 4.783 4.480 0.002 0.000 0.239 44 M C -0.497 175.754 176.300 -0.082 0.000 2.194 44 M CA -0.493 54.762 55.300 -0.075 0.000 1.129 44 M CB 0.177 32.714 32.600 -0.104 0.000 1.897 44 M HN 0.211 nan 8.290 nan 0.000 0.656 45 K N 2.781 123.110 120.400 -0.118 0.000 2.292 45 K HA 0.469 4.791 4.320 0.002 0.000 0.270 45 K C -1.327 175.103 176.600 -0.284 0.000 1.062 45 K CA -0.039 56.120 56.287 -0.213 0.000 0.916 45 K CB 1.006 33.322 32.500 -0.307 0.000 1.166 45 K HN 0.446 nan 8.250 nan 0.000 0.458 46 M N 4.379 123.854 119.600 -0.210 0.000 2.185 46 M HA 0.119 4.600 4.480 0.002 0.000 0.357 46 M C -0.513 175.606 176.300 -0.302 0.000 1.260 46 M CA 0.246 55.401 55.300 -0.241 0.000 1.124 46 M CB 0.537 32.930 32.600 -0.345 0.000 1.600 46 M HN 0.565 nan 8.290 nan 0.000 0.467 47 Y N 3.166 123.404 120.300 -0.103 0.000 2.442 47 Y HA 0.389 4.940 4.550 0.002 0.000 0.250 47 Y C 0.537 176.450 175.900 0.021 0.000 1.113 47 Y CA -0.181 57.999 58.100 0.134 0.000 1.273 47 Y CB 0.636 39.276 38.460 0.300 0.000 1.138 47 Y HN 0.618 nan 8.280 nan 0.000 0.522 48 R N -1.054 119.270 120.500 -0.294 0.000 2.634 48 R HA 0.488 4.830 4.340 0.002 0.000 0.263 48 R C -0.328 175.684 176.300 -0.481 0.000 1.060 48 R CA 0.146 56.041 56.100 -0.341 0.000 0.898 48 R CB 1.408 31.515 30.300 -0.321 0.000 1.253 48 R HN 0.177 nan 8.270 nan 0.000 0.461 49 G N 2.256 110.874 108.800 -0.304 0.000 2.141 49 G HA2 -0.238 3.723 3.960 0.002 0.000 0.195 49 G HA3 -0.238 3.723 3.960 0.002 0.000 0.195 49 G C 0.088 174.897 174.900 -0.152 0.000 1.012 49 G CA 0.242 45.235 45.100 -0.180 0.000 0.696 49 G HN 0.464 nan 8.290 nan 0.000 0.508 50 F N 0.874 120.845 119.950 0.034 0.000 2.134 50 F HA -0.005 4.523 4.527 0.002 0.000 0.299 50 F C 2.802 178.622 175.800 0.032 0.000 1.097 50 F CA 2.025 60.045 58.000 0.034 0.000 1.264 50 F CB -0.830 38.190 39.000 0.032 0.000 1.001 50 F HN 0.231 nan 8.300 nan 0.000 0.479 51 T N 0.494 115.191 114.554 0.240 0.000 2.612 51 T HA -0.114 4.237 4.350 0.002 0.000 0.251 51 T C 2.016 176.771 174.700 0.091 0.000 1.090 51 T CA 0.932 63.117 62.100 0.140 0.000 1.198 51 T CB -0.178 68.761 68.868 0.119 0.000 0.878 51 T HN -0.058 nan 8.240 nan 0.000 0.401 52 K N 0.926 121.369 120.400 0.072 0.000 2.005 52 K HA -0.145 4.176 4.320 0.002 0.000 0.229 52 K C 1.295 177.925 176.600 0.050 0.000 1.050 52 K CA 1.425 57.743 56.287 0.052 0.000 0.994 52 K CB -0.511 32.014 32.500 0.041 0.000 0.736 52 K HN 0.393 nan 8.250 nan 0.000 0.448 53 M N 1.816 121.440 119.600 0.040 0.000 1.986 53 M HA 0.199 4.680 4.480 0.002 0.000 0.247 53 M C -2.608 173.719 176.300 0.045 0.000 0.851 53 M CA -1.911 53.415 55.300 0.044 0.000 0.785 53 M CB 1.754 34.376 32.600 0.036 0.000 1.554 53 M HN -0.206 nan 8.290 nan 0.000 0.361 54 P HA -0.034 nan 4.420 nan 0.000 0.260 54 P C -0.617 176.782 177.300 0.164 0.000 1.207 54 P CA 1.009 64.177 63.100 0.113 0.000 0.780 54 P CB -0.065 31.709 31.700 0.124 0.000 0.789 55 H N 1.727 120.788 119.070 -0.015 0.000 3.784 55 H HA -0.137 4.420 4.556 0.002 0.000 0.307 55 H C -1.510 173.792 175.328 -0.044 0.000 0.816 55 H CA 0.349 56.378 56.048 -0.032 0.000 0.907 55 H CB -1.001 28.751 29.762 -0.018 0.000 1.406 55 H HN 0.329 nan 8.280 nan 0.000 0.331 56 V N 2.670 122.354 119.914 -0.383 0.000 2.713 56 V HA 0.546 4.667 4.120 0.002 0.000 0.307 56 V C 0.879 176.704 176.094 -0.449 0.000 1.052 56 V CA 0.227 62.364 62.300 -0.271 0.000 0.967 56 V CB 1.993 33.719 31.823 -0.161 0.000 1.019 56 V HN 0.847 nan 8.190 nan 0.000 0.459 57 Q N 1.096 120.699 119.800 -0.328 0.000 2.360 57 Q HA 0.333 4.674 4.340 0.002 0.000 0.261 57 Q C -0.893 174.769 176.000 -0.563 0.000 0.802 57 Q CA -0.051 55.451 55.803 -0.503 0.000 0.983 57 Q CB 1.035 29.393 28.738 -0.633 0.000 1.211 57 Q HN 0.845 nan 8.270 nan 0.000 0.523 58 Y N 0.648 120.901 120.300 -0.079 0.000 2.350 58 Y HA 0.422 4.973 4.550 0.001 0.000 0.338 58 Y C -0.419 175.348 175.900 -0.221 0.000 0.961 58 Y CA -1.193 56.816 58.100 -0.153 0.000 1.100 58 Y CB 1.575 39.954 38.460 -0.135 0.000 1.179 58 Y HN 0.040 nan 8.280 nan 0.000 0.454 59 I N 4.795 125.303 120.570 -0.105 0.000 2.362 59 I HA 0.336 4.507 4.170 0.002 0.000 0.289 59 I C -0.957 175.031 176.117 -0.215 0.000 0.994 59 I CA -0.693 60.541 61.300 -0.111 0.000 1.158 59 I CB 0.384 38.357 38.000 -0.045 0.000 1.315 59 I HN 0.730 nan 8.210 nan 0.000 0.451 60 H N 4.541 123.560 119.070 -0.086 0.000 2.458 60 H HA 0.611 5.168 4.556 0.002 0.000 0.330 60 H C -0.137 175.269 175.328 0.130 0.000 1.111 60 H CA -0.166 55.848 56.048 -0.057 0.000 1.245 60 H CB 1.588 31.147 29.762 -0.338 0.000 1.456 60 H HN 0.537 nan 8.280 nan 0.000 0.488 61 T N 1.201 115.927 114.554 0.285 0.000 2.843 61 T HA 0.238 4.589 4.350 0.002 0.000 0.302 61 T C -0.827 173.993 174.700 0.201 0.000 1.232 61 T CA -0.874 61.380 62.100 0.257 0.000 1.009 61 T CB 1.364 70.377 68.868 0.242 0.000 1.254 61 T HN 0.600 nan 8.240 nan 0.000 0.504 62 E N 0.863 121.154 120.200 0.152 0.000 2.398 62 E HA 0.570 4.921 4.350 0.002 0.000 0.263 62 E C 0.770 177.423 176.600 0.089 0.000 1.046 62 E CA 0.639 57.102 56.400 0.104 0.000 0.908 62 E CB 1.025 30.762 29.700 0.060 0.000 0.963 62 E HN 0.672 nan 8.360 nan 0.000 0.431 63 A N 2.864 125.731 122.820 0.078 0.000 1.975 63 A HA 0.019 4.341 4.320 0.002 0.000 0.215 63 A C 1.164 178.783 177.584 0.059 0.000 1.170 63 A CA 0.713 52.788 52.037 0.063 0.000 0.656 63 A CB 0.027 19.066 19.000 0.065 0.000 0.821 63 A HN 0.413 nan 8.150 nan 0.000 0.449 64 S N 0.162 115.890 115.700 0.046 0.000 2.465 64 S HA 0.256 4.727 4.470 0.002 0.000 0.279 64 S C 1.088 175.669 174.600 -0.032 0.000 1.201 64 S CA 0.104 58.298 58.200 -0.011 0.000 1.053 64 S CB 0.666 63.788 63.200 -0.130 0.000 0.953 64 S HN 0.565 nan 8.310 nan 0.000 0.488 65 E N 3.776 123.964 120.200 -0.020 0.000 2.110 65 E HA -0.142 4.209 4.350 0.002 0.000 0.193 65 E C 1.840 178.412 176.600 -0.047 0.000 0.988 65 E CA 1.504 57.895 56.400 -0.016 0.000 0.804 65 E CB -0.404 29.295 29.700 -0.002 0.000 0.745 65 E HN 0.680 nan 8.360 nan 0.000 0.458 66 S N 1.065 116.713 115.700 -0.086 0.000 2.440 66 S HA -0.105 4.366 4.470 0.002 0.000 0.238 66 S C 1.703 176.234 174.600 -0.116 0.000 1.010 66 S CA 0.825 58.960 58.200 -0.109 0.000 0.972 66 S CB -0.418 62.685 63.200 -0.162 0.000 0.774 66 S HN 0.342 nan 8.310 nan 0.000 0.501 67 L N 0.502 121.651 121.223 -0.123 0.000 2.685 67 L HA 0.323 4.664 4.340 0.002 0.000 0.233 67 L C 0.314 177.155 176.870 -0.049 0.000 1.173 67 L CA -0.426 54.354 54.840 -0.099 0.000 0.961 67 L CB -0.306 41.681 42.059 -0.119 0.000 1.217 67 L HN 0.454 nan 8.230 nan 0.000 0.478 68 c N -0.137 118.442 118.600 -0.035 0.000 4.552 68 c HA -0.140 4.431 4.570 0.002 0.000 0.268 68 c C 1.484 175.583 174.090 0.015 0.000 1.288 68 c CA -0.203 56.119 56.329 -0.011 0.000 1.776 68 c CB -2.549 39.954 42.510 -0.012 0.000 1.415 68 c HN 0.724 nan 8.230 nan 0.000 0.729 69 G N -0.178 108.634 108.800 0.020 0.000 2.491 69 G HA2 0.402 4.363 3.960 0.002 0.000 0.238 69 G HA3 0.402 4.363 3.960 0.002 0.000 0.238 69 G C -0.481 174.458 174.900 0.066 0.000 1.277 69 G CA -0.077 45.058 45.100 0.057 0.000 0.851 69 G HN 0.735 nan 8.290 nan 0.000 0.573 70 L N 0.945 122.229 121.223 0.101 0.000 2.312 70 L HA 0.530 4.871 4.340 0.002 0.000 0.281 70 L C -0.257 176.684 176.870 0.118 0.000 1.070 70 L CA -0.675 54.211 54.840 0.075 0.000 0.805 70 L CB 1.282 43.365 42.059 0.039 0.000 1.174 70 L HN 0.233 nan 8.230 nan 0.000 0.434 71 K N 6.794 127.228 120.400 0.056 0.000 2.389 71 K HA 0.459 4.780 4.320 0.002 0.000 0.261 71 K C -0.715 175.877 176.600 -0.014 0.000 1.014 71 K CA -0.252 56.089 56.287 0.090 0.000 0.920 71 K CB 1.402 33.950 32.500 0.080 0.000 1.149 71 K HN 0.659 nan 8.250 nan 0.000 0.444 72 L N 0.774 121.943 121.223 -0.090 0.000 2.755 72 L HA 0.527 4.868 4.340 0.002 0.000 0.243 72 L C 0.042 176.903 176.870 -0.014 0.000 1.579 72 L CA -0.874 53.771 54.840 -0.325 0.000 1.669 72 L CB 0.728 42.218 42.059 -0.947 0.000 2.294 72 L HN 0.436 nan 8.230 nan 0.000 0.588 73 E N -0.754 119.426 120.200 -0.032 0.000 2.352 73 E HA 0.337 4.689 4.350 0.002 0.000 0.280 73 E C -1.641 174.999 176.600 0.066 0.000 0.930 73 E CA -0.622 55.832 56.400 0.090 0.000 0.765 73 E CB 2.867 32.645 29.700 0.130 0.000 1.219 73 E HN 0.128 nan 8.360 nan 0.000 0.434 74 V N 1.986 121.938 119.914 0.064 0.000 2.811 74 V HA 0.014 4.135 4.120 0.002 0.000 0.302 74 V C 0.535 176.628 176.094 -0.002 0.000 1.063 74 V CA -0.452 61.874 62.300 0.043 0.000 1.088 74 V CB 0.314 32.158 31.823 0.036 0.000 0.982 74 V HN 0.813 nan 8.190 nan 0.000 0.485 75 N N 1.407 120.108 118.700 0.003 0.000 2.693 75 N HA -0.205 4.536 4.740 0.002 0.000 0.255 75 N C 0.064 175.536 175.510 -0.063 0.000 0.975 75 N CA 1.048 54.087 53.050 -0.017 0.000 0.792 75 N CB -0.631 37.846 38.487 -0.016 0.000 0.931 75 N HN 0.622 nan 8.380 nan 0.000 0.541 76 K N -0.227 120.120 120.400 -0.088 0.000 2.359 76 K HA 0.369 4.690 4.320 0.002 0.000 0.261 76 K C 0.551 177.054 176.600 -0.161 0.000 1.050 76 K CA -0.586 55.531 56.287 -0.283 0.000 1.053 76 K CB 0.035 32.226 32.500 -0.515 0.000 1.492 76 K HN 0.106 nan 8.250 nan 0.000 0.640 77 Y N 0.774 121.116 120.300 0.070 0.000 2.279 77 Y HA 0.173 4.724 4.550 0.002 0.000 0.350 77 Y C 0.805 176.734 175.900 0.048 0.000 1.288 77 Y CA -0.601 57.508 58.100 0.017 0.000 1.547 77 Y CB -0.588 37.838 38.460 -0.057 0.000 1.381 77 Y HN 0.208 nan 8.280 nan 0.000 0.630 78 Q N -0.077 119.868 119.800 0.243 0.000 2.354 78 Q HA 0.310 4.651 4.340 0.002 0.000 0.244 78 Q C -1.566 174.554 176.000 0.200 0.000 0.969 78 Q CA -0.284 55.644 55.803 0.208 0.000 0.885 78 Q CB 0.743 29.503 28.738 0.036 0.000 1.241 78 Q HN 0.677 nan 8.270 nan 0.000 0.461 79 Y N 0.166 120.587 120.300 0.201 0.000 2.499 79 Y HA 0.356 4.907 4.550 0.002 0.000 0.347 79 Y C -0.477 175.583 175.900 0.267 0.000 0.987 79 Y CA -0.863 57.360 58.100 0.205 0.000 1.044 79 Y CB 1.457 39.977 38.460 0.101 0.000 1.245 79 Y HN 0.478 nan 8.280 nan 0.000 0.461 80 L N 5.020 126.513 121.223 0.449 0.000 2.259 80 L HA 0.509 4.850 4.340 0.002 0.000 0.288 80 L C -1.463 175.612 176.870 0.340 0.000 1.051 80 L CA -0.230 54.865 54.840 0.424 0.000 0.824 80 L CB -0.069 42.219 42.059 0.382 0.000 1.206 80 L HN 0.577 nan 8.230 nan 0.000 0.429 81 L N 4.100 125.467 121.223 0.240 0.000 2.334 81 L HA 0.625 4.966 4.340 0.002 0.000 0.272 81 L C 0.120 177.048 176.870 0.096 0.000 1.020 81 L CA -0.382 54.550 54.840 0.153 0.000 0.812 81 L CB 2.000 44.095 42.059 0.061 0.000 1.264 81 L HN 0.457 nan 8.230 nan 0.000 0.439 82 T N 0.133 114.739 114.554 0.086 0.000 2.901 82 T HA 0.880 5.231 4.350 0.002 0.000 0.293 82 T C -0.541 174.175 174.700 0.027 0.000 1.084 82 T CA -0.050 62.060 62.100 0.018 0.000 1.008 82 T CB 1.994 70.886 68.868 0.039 0.000 1.170 82 T HN 0.899 nan 8.240 nan 0.000 0.509 83 G N 1.368 110.174 108.800 0.010 0.000 2.340 83 G HA2 0.587 4.548 3.960 0.002 0.000 0.299 83 G HA3 0.587 4.548 3.960 0.002 0.000 0.299 83 G C -1.826 173.107 174.900 0.056 0.000 1.291 83 G CA -0.837 44.293 45.100 0.050 0.000 0.841 83 G HN 0.899 nan 8.290 nan 0.000 0.500 84 R N -1.419 119.151 120.500 0.117 0.000 2.854 84 R HA 0.815 5.156 4.340 0.002 0.000 0.271 84 R C -1.470 174.955 176.300 0.208 0.000 0.994 84 R CA -0.869 55.310 56.100 0.132 0.000 0.945 84 R CB 2.127 32.501 30.300 0.123 0.000 1.194 84 R HN 0.388 nan 8.270 nan 0.000 0.476 85 V N 2.212 122.236 119.914 0.184 0.000 2.370 85 V HA 0.366 4.487 4.120 0.002 0.000 0.279 85 V C -1.319 174.955 176.094 0.300 0.000 1.029 85 V CA -0.458 61.968 62.300 0.211 0.000 0.870 85 V CB 0.721 32.615 31.823 0.118 0.000 0.984 85 V HN 0.739 nan 8.190 nan 0.000 0.451 86 Y N 3.626 124.067 120.300 0.234 0.000 2.330 86 Y HA 0.405 4.957 4.550 0.002 0.000 0.324 86 Y C 0.007 176.033 175.900 0.209 0.000 1.093 86 Y CA -0.687 57.522 58.100 0.182 0.000 1.103 86 Y CB 1.294 39.804 38.460 0.083 0.000 1.183 86 Y HN 0.735 nan 8.280 nan 0.000 0.433 87 D N 4.967 125.136 120.400 -0.386 0.000 2.705 87 D HA -0.159 4.482 4.640 0.002 0.000 0.240 87 D C 1.016 177.283 176.300 -0.055 0.000 1.137 87 D CA 2.183 56.005 54.000 -0.297 0.000 0.677 87 D CB -1.098 39.463 40.800 -0.398 0.000 1.049 87 D HN 1.459 nan 8.370 nan 0.000 0.427 88 G N -0.046 108.748 108.800 -0.010 0.000 2.168 88 G HA2 -0.350 3.611 3.960 0.002 0.000 0.257 88 G HA3 -0.350 3.611 3.960 0.002 0.000 0.257 88 G C 0.324 175.262 174.900 0.063 0.000 0.997 88 G CA 1.130 46.248 45.100 0.031 0.000 0.708 88 G HN 0.596 nan 8.290 nan 0.000 0.520 89 K N -1.157 119.300 120.400 0.095 0.000 2.480 89 K HA 0.691 5.012 4.320 0.002 0.000 0.258 89 K C -0.436 176.193 176.600 0.049 0.000 0.990 89 K CA -1.045 55.266 56.287 0.040 0.000 0.857 89 K CB 1.886 34.293 32.500 -0.156 0.000 1.384 89 K HN 0.123 nan 8.250 nan 0.000 0.446 90 M N 2.329 121.914 119.600 -0.025 0.000 2.205 90 M HA 0.377 4.858 4.480 0.002 0.000 0.344 90 M C -1.827 174.419 176.300 -0.091 0.000 1.085 90 M CA -0.529 54.782 55.300 0.019 0.000 1.001 90 M CB 0.623 33.234 32.600 0.019 0.000 1.626 90 M HN 0.542 nan 8.290 nan 0.000 0.442 91 Y N 2.406 122.793 120.300 0.145 0.000 2.376 91 Y HA 0.545 5.097 4.550 0.003 0.000 0.340 91 Y C -0.130 175.816 175.900 0.078 0.000 0.965 91 Y CA -0.657 57.523 58.100 0.133 0.000 1.078 91 Y CB 2.270 40.792 38.460 0.105 0.000 1.193 91 Y HN 0.534 nan 8.280 nan 0.000 0.452 92 T N 1.763 116.440 114.554 0.206 0.000 2.908 92 T HA 0.797 5.148 4.350 0.002 0.000 0.290 92 T C -0.034 174.733 174.700 0.113 0.000 1.034 92 T CA -0.854 61.318 62.100 0.119 0.000 1.010 92 T CB 1.852 70.750 68.868 0.051 0.000 1.068 92 T HN 0.884 nan 8.240 nan 0.000 0.481 93 G N 0.205 109.051 108.800 0.075 0.000 2.658 93 G HA2 0.523 4.484 3.960 0.002 0.000 0.292 93 G HA3 0.523 4.484 3.960 0.002 0.000 0.292 93 G C 0.429 175.349 174.900 0.034 0.000 1.320 93 G CA -0.779 44.356 45.100 0.057 0.000 0.933 93 G HN 0.685 nan 8.290 nan 0.000 0.476 94 L N 0.207 121.444 121.223 0.023 0.000 2.187 94 L HA -0.053 4.288 4.340 0.002 0.000 0.213 94 L C 2.203 179.075 176.870 0.003 0.000 1.100 94 L CA 1.948 56.793 54.840 0.009 0.000 0.765 94 L CB -0.371 41.691 42.059 0.005 0.000 0.904 94 L HN 0.479 nan 8.230 nan 0.000 0.437 95 c N -0.348 118.259 118.600 0.011 0.000 2.539 95 c HA 0.151 4.722 4.570 0.002 0.000 0.268 95 c C 1.084 175.194 174.090 0.034 0.000 1.395 95 c CA -0.616 55.721 56.329 0.014 0.000 1.757 95 c CB -1.854 40.664 42.510 0.013 0.000 1.851 95 c HN 0.503 nan 8.230 nan 0.000 0.545 96 N N 0.551 119.278 118.700 0.045 0.000 2.525 96 N HA 0.240 4.981 4.740 0.002 0.000 0.271 96 N C -0.448 175.127 175.510 0.109 0.000 1.194 96 N CA -0.322 52.777 53.050 0.082 0.000 0.964 96 N CB 0.222 38.757 38.487 0.079 0.000 1.126 96 N HN 0.257 nan 8.380 nan 0.000 0.452 97 F N 2.792 122.742 119.950 0.000 0.000 2.571 97 F HA 0.234 4.761 4.527 0.001 0.000 0.390 97 F C -0.546 175.256 175.800 0.004 0.000 1.043 97 F CA 0.054 58.053 58.000 -0.002 0.000 1.164 97 F CB 0.027 39.025 39.000 -0.004 0.000 1.049 97 F HN 0.055 nan 8.300 nan 0.000 0.552 98 V N 5.270 125.067 119.914 -0.195 0.000 2.777 98 V HA 0.464 4.585 4.120 0.002 0.000 0.306 98 V C -1.154 174.822 176.094 -0.197 0.000 1.112 98 V CA -0.683 61.597 62.300 -0.033 0.000 0.917 98 V CB 2.064 33.898 31.823 0.018 0.000 1.018 98 V HN 0.721 nan 8.190 nan 0.000 0.426 99 E N 2.854 123.035 120.200 -0.030 0.000 2.363 99 E HA 0.485 4.836 4.350 0.002 0.000 0.281 99 E C -0.889 175.685 176.600 -0.044 0.000 0.953 99 E CA -0.729 55.609 56.400 -0.103 0.000 0.778 99 E CB 1.826 31.365 29.700 -0.269 0.000 1.220 99 E HN 0.559 nan 8.360 nan 0.000 0.431 100 R N 3.155 123.513 120.500 -0.235 0.000 2.421 100 R HA 0.024 4.365 4.340 0.002 0.000 0.305 100 R C 0.658 176.829 176.300 -0.215 0.000 1.039 100 R CA -0.033 55.784 56.100 -0.472 0.000 1.003 100 R CB 0.290 30.188 30.300 -0.670 0.000 0.959 100 R HN 0.645 nan 8.270 nan 0.000 0.427 101 W N 4.218 125.378 121.300 -0.234 0.000 2.359 101 W HA -0.250 4.411 4.660 0.002 0.000 0.275 101 W C 0.013 176.455 176.519 -0.128 0.000 1.217 101 W CA 1.718 59.000 57.345 -0.104 0.000 1.196 101 W CB 0.108 29.550 29.460 -0.029 0.000 1.129 101 W HN 0.673 nan 8.180 nan 0.000 0.566 102 D N -0.059 120.308 120.400 -0.055 0.000 2.077 102 D HA -0.231 4.411 4.640 0.002 0.000 0.196 102 D C 2.250 178.443 176.300 -0.178 0.000 0.986 102 D CA 1.552 55.489 54.000 -0.106 0.000 0.829 102 D CB -0.956 39.707 40.800 -0.229 0.000 0.983 102 D HN 0.157 nan 8.370 nan 0.000 0.453 103 Q N 0.134 119.793 119.800 -0.234 0.000 2.181 103 Q HA -0.082 4.259 4.340 0.002 0.000 0.205 103 Q C 0.765 176.640 176.000 -0.210 0.000 0.980 103 Q CA 0.073 55.751 55.803 -0.208 0.000 0.862 103 Q CB -0.622 27.986 28.738 -0.217 0.000 0.905 103 Q HN 0.260 nan 8.270 nan 0.000 0.429 104 L N 3.749 124.809 121.223 -0.271 0.000 2.745 104 L HA -0.052 4.290 4.340 0.002 0.000 0.273 104 L C 0.427 177.135 176.870 -0.270 0.000 1.156 104 L CA 0.584 55.235 54.840 -0.314 0.000 0.982 104 L CB -0.239 41.495 42.059 -0.541 0.000 1.295 104 L HN 0.193 nan 8.230 nan 0.000 0.483 105 T N 1.509 115.947 114.554 -0.193 0.000 2.856 105 T HA 0.074 4.425 4.350 0.002 0.000 0.306 105 T C 1.259 175.869 174.700 -0.149 0.000 1.062 105 T CA -0.532 61.479 62.100 -0.148 0.000 1.083 105 T CB 0.670 69.470 68.868 -0.114 0.000 0.984 105 T HN 0.523 nan 8.240 nan 0.000 0.542 106 L N 1.610 122.767 121.223 -0.110 0.000 2.127 106 L HA -0.029 4.312 4.340 0.002 0.000 0.211 106 L C 2.750 179.564 176.870 -0.094 0.000 1.089 106 L CA 2.152 56.937 54.840 -0.092 0.000 0.757 106 L CB -1.442 40.581 42.059 -0.059 0.000 0.899 106 L HN 0.962 nan 8.230 nan 0.000 0.434 107 S N -1.129 114.516 115.700 -0.093 0.000 2.348 107 S HA -0.249 4.223 4.470 0.002 0.000 0.221 107 S C 1.908 176.443 174.600 -0.109 0.000 1.033 107 S CA 1.640 59.785 58.200 -0.092 0.000 1.010 107 S CB -0.180 62.970 63.200 -0.084 0.000 0.891 107 S HN 0.697 nan 8.310 nan 0.000 0.442 108 Q N 0.788 120.517 119.800 -0.119 0.000 2.050 108 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 108 Q C 2.441 178.347 176.000 -0.158 0.000 0.980 108 Q CA 1.691 57.419 55.803 -0.125 0.000 0.840 108 Q CB -0.393 28.277 28.738 -0.115 0.000 0.898 108 Q HN 0.721 nan 8.270 nan 0.000 0.424 109 R N 1.023 121.405 120.500 -0.197 0.000 2.159 109 R HA -0.136 4.205 4.340 0.002 0.000 0.237 109 R C 1.999 178.221 176.300 -0.130 0.000 1.131 109 R CA 1.622 57.594 56.100 -0.213 0.000 0.982 109 R CB -0.290 29.870 30.300 -0.233 0.000 0.868 109 R HN 0.002 nan 8.270 nan 0.000 0.453 110 K N 1.261 121.593 120.400 -0.114 0.000 2.057 110 K HA -0.012 4.309 4.320 0.002 0.000 0.206 110 K C 2.117 178.646 176.600 -0.119 0.000 1.050 110 K CA 1.774 58.000 56.287 -0.100 0.000 0.935 110 K CB -0.642 31.801 32.500 -0.095 0.000 0.715 110 K HN 0.279 nan 8.250 nan 0.000 0.439 111 G N 0.899 109.624 108.800 -0.124 0.000 2.421 111 G HA2 -0.165 3.796 3.960 0.002 0.000 0.217 111 G HA3 -0.165 3.796 3.960 0.002 0.000 0.217 111 G C 1.498 176.339 174.900 -0.098 0.000 1.143 111 G CA 0.627 45.663 45.100 -0.106 0.000 0.784 111 G HN 0.318 nan 8.290 nan 0.000 0.541 112 L N 0.509 121.642 121.223 -0.151 0.000 2.017 112 L HA -0.070 4.271 4.340 0.002 0.000 0.208 112 L C 2.419 179.175 176.870 -0.189 0.000 1.073 112 L CA 1.213 55.931 54.840 -0.203 0.000 0.745 112 L CB -0.302 41.613 42.059 -0.239 0.000 0.894 112 L HN 0.133 nan 8.230 nan 0.000 0.432 113 N N -0.487 118.119 118.700 -0.157 0.000 2.443 113 N HA -0.240 4.501 4.740 0.002 0.000 0.184 113 N C 0.889 176.088 175.510 -0.520 0.000 1.037 113 N CA 0.750 53.633 53.050 -0.279 0.000 0.896 113 N CB -0.256 38.080 38.487 -0.252 0.000 0.959 113 N HN 0.395 nan 8.380 nan 0.000 0.442 114 Y N 2.739 122.784 120.300 -0.425 0.000 2.687 114 Y HA -0.000 4.551 4.550 0.001 0.000 0.367 114 Y C 1.767 177.488 175.900 -0.300 0.000 1.119 114 Y CA -0.110 57.782 58.100 -0.347 0.000 1.459 114 Y CB -0.714 37.601 38.460 -0.242 0.000 1.399 114 Y HN 0.080 nan 8.280 nan 0.000 0.481 115 R N -1.948 118.338 120.500 -0.357 0.000 2.223 115 R HA -0.051 4.290 4.340 0.002 0.000 0.198 115 R C 1.132 177.422 176.300 -0.016 0.000 0.984 115 R CA 0.663 56.572 56.100 -0.319 0.000 1.018 115 R CB -0.914 29.345 30.300 -0.070 0.000 0.945 115 R HN 0.494 nan 8.270 nan 0.000 0.479 116 Y N 0.320 120.584 120.300 -0.060 0.000 2.241 116 Y HA -0.308 4.243 4.550 0.002 0.000 0.286 116 Y C 2.337 178.194 175.900 -0.071 0.000 1.166 116 Y CA 1.117 59.205 58.100 -0.020 0.000 1.203 116 Y CB -0.330 38.145 38.460 0.025 0.000 0.977 116 Y HN 0.334 nan 8.280 nan 0.000 0.529 117 H N 0.031 118.996 119.070 -0.175 0.000 2.387 117 H HA -0.177 4.380 4.556 0.001 0.000 0.299 117 H C 1.831 177.056 175.328 -0.172 0.000 1.090 117 H CA 1.635 57.510 56.048 -0.288 0.000 1.332 117 H CB -0.371 28.940 29.762 -0.751 0.000 1.386 117 H HN 0.305 nan 8.280 nan 0.000 0.516 118 L N -1.593 119.549 121.223 -0.135 0.000 4.914 118 L HA -0.346 3.995 4.340 0.002 0.000 0.443 118 L C 1.727 178.537 176.870 -0.100 0.000 1.095 118 L CA 0.554 55.357 54.840 -0.063 0.000 0.975 118 L CB -1.486 40.575 42.059 0.003 0.000 1.914 118 L HN 0.685 nan 8.230 nan 0.000 0.837 119 G N -0.112 108.548 108.800 -0.233 0.000 3.129 119 G HA2 -0.564 3.397 3.960 0.002 0.000 0.333 119 G HA3 -0.564 3.397 3.960 0.002 0.000 0.333 119 G C 1.431 176.295 174.900 -0.060 0.000 1.524 119 G CA 1.955 46.961 45.100 -0.157 0.000 1.574 119 G HN 0.654 nan 8.290 nan 0.000 0.870 120 c N -0.164 118.457 118.600 0.035 0.000 2.345 120 c HA -0.185 4.386 4.570 0.002 0.000 0.259 120 c C 1.564 175.672 174.090 0.030 0.000 1.081 120 c CA 1.335 57.706 56.329 0.069 0.000 1.854 120 c CB -1.740 40.848 42.510 0.130 0.000 2.127 120 c HN 0.709 nan 8.230 nan 0.000 0.432 121 N N 0.000 118.702 118.700 0.004 0.000 1.763 121 N HA 0.000 4.741 4.740 0.002 0.000 0.220 121 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 121 N CB 0.000 38.493 38.487 0.011 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667