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 3o4y_1_A DATA FIRST_RESID 13 DATA SEQUENCE NLYFQGKIDI HVLENFKNYA LMLRFQKLAM TIIAQQSNDY DVQKLKAAFL DATA SEQUENCE HLDXXXKGNI TKLQLRKGLE RSGLMLPPNF DLLLDQIDXX XSGNIDYTEF DATA SEQUENCE LAAAIDRRQL SKKLIYCAFR VFDVDNDGEI TTAELAHVLF NXXXXXNITE DATA SEQUENCE RDVNQVKKMI REVDKNGDGK IDFYEFSEMM KLT 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.627 175.510 0.194 0.000 1.280 13 N CA 0.000 53.121 53.050 0.118 0.000 0.885 13 N CB 0.000 38.535 38.487 0.080 0.000 1.341 14 L N 1.975 123.287 121.223 0.149 0.000 2.064 14 L HA -0.192 4.149 4.340 0.002 0.000 0.216 14 L C 2.234 179.199 176.870 0.158 0.000 1.077 14 L CA 2.630 57.551 54.840 0.134 0.000 0.766 14 L CB -2.102 40.021 42.059 0.106 0.000 0.890 14 L HN 0.722 nan 8.230 nan 0.000 0.435 15 Y N -1.021 119.337 120.300 0.096 0.000 2.145 15 Y HA -0.268 4.283 4.550 0.002 0.000 0.286 15 Y C 2.404 178.371 175.900 0.112 0.000 1.145 15 Y CA 2.324 60.475 58.100 0.087 0.000 1.148 15 Y CB -0.429 38.080 38.460 0.081 0.000 0.981 15 Y HN 0.379 nan 8.280 nan 0.000 0.507 16 F N 1.282 121.174 119.950 -0.096 0.000 2.069 16 F HA -0.243 4.286 4.527 0.003 0.000 0.298 16 F C 2.363 178.073 175.800 -0.150 0.000 1.113 16 F CA 2.248 60.148 58.000 -0.166 0.000 1.214 16 F CB -0.596 38.418 39.000 0.024 0.000 0.978 16 F HN 0.100 nan 8.300 nan 0.000 0.474 17 Q N 0.162 120.048 119.800 0.142 0.000 2.096 17 Q HA -0.112 4.230 4.340 0.002 0.000 0.204 17 Q C 2.439 178.385 176.000 -0.089 0.000 0.982 17 Q CA 1.953 57.783 55.803 0.046 0.000 0.850 17 Q CB -0.994 27.808 28.738 0.107 0.000 0.901 17 Q HN 0.561 nan 8.270 nan 0.000 0.422 18 G N -0.010 108.727 108.800 -0.106 0.000 2.403 18 G HA2 -0.201 3.760 3.960 0.002 0.000 0.216 18 G HA3 -0.201 3.760 3.960 0.002 0.000 0.216 18 G C 1.309 176.087 174.900 -0.204 0.000 1.154 18 G CA 0.369 45.401 45.100 -0.112 0.000 0.784 18 G HN 0.102 nan 8.290 nan 0.000 0.538 19 K N 0.452 120.636 120.400 -0.361 0.000 2.211 19 K HA -0.025 4.296 4.320 0.002 0.000 0.203 19 K C 2.047 178.445 176.600 -0.337 0.000 1.050 19 K CA 0.744 56.792 56.287 -0.399 0.000 0.945 19 K CB -0.094 32.050 32.500 -0.592 0.000 0.732 19 K HN 0.640 nan 8.250 nan 0.000 0.451 20 I N -1.752 118.598 120.570 -0.368 0.000 3.904 20 I HA 0.180 4.351 4.170 0.002 0.000 0.333 20 I C -0.032 175.992 176.117 -0.155 0.000 1.361 20 I CA -0.593 60.535 61.300 -0.287 0.000 1.116 20 I CB 0.062 37.827 38.000 -0.392 0.000 1.028 20 I HN -0.259 nan 8.210 nan 0.000 0.398 21 D N 1.855 122.183 120.400 -0.119 0.000 2.343 21 D HA 0.318 4.959 4.640 0.002 0.000 0.255 21 D C 0.883 177.143 176.300 -0.066 0.000 1.187 21 D CA 0.346 54.328 54.000 -0.031 0.000 0.875 21 D CB 1.699 42.521 40.800 0.036 0.000 1.136 21 D HN 0.276 nan 8.370 nan 0.000 0.469 22 I N 4.071 124.624 120.570 -0.029 0.000 4.018 22 I HA -0.013 4.159 4.170 0.002 0.000 0.337 22 I C 1.823 177.913 176.117 -0.045 0.000 1.327 22 I CA 0.105 61.372 61.300 -0.055 0.000 1.100 22 I CB -1.306 36.681 38.000 -0.022 0.000 1.025 22 I HN 0.728 nan 8.210 nan 0.000 0.396 23 H N -0.299 118.768 119.070 -0.005 0.000 2.460 23 H HA -0.145 4.412 4.556 0.002 0.000 0.297 23 H C 1.922 177.265 175.328 0.024 0.000 1.103 23 H CA 1.879 57.933 56.048 0.010 0.000 1.292 23 H CB -0.764 29.000 29.762 0.004 0.000 1.376 23 H HN 0.343 nan 8.280 nan 0.000 0.531 24 V N 1.788 121.467 119.914 -0.393 0.000 2.295 24 V HA -0.248 3.873 4.120 0.002 0.000 0.246 24 V C 3.110 179.200 176.094 -0.007 0.000 1.049 24 V CA 1.691 63.869 62.300 -0.203 0.000 1.024 24 V CB -0.640 31.017 31.823 -0.277 0.000 0.648 24 V HN 0.300 nan 8.190 nan 0.000 0.447 25 L N -0.685 120.537 121.223 -0.002 0.000 2.141 25 L HA -0.108 4.233 4.340 0.002 0.000 0.209 25 L C 2.759 179.736 176.870 0.177 0.000 1.094 25 L CA 1.118 56.025 54.840 0.112 0.000 0.763 25 L CB -0.458 41.639 42.059 0.064 0.000 0.908 25 L HN 0.332 nan 8.230 nan 0.000 0.437 26 E N 0.385 120.652 120.200 0.111 0.000 2.023 26 E HA -0.211 4.140 4.350 0.002 0.000 0.196 26 E C 1.928 178.597 176.600 0.115 0.000 1.003 26 E CA 1.222 57.685 56.400 0.105 0.000 0.809 26 E CB -0.272 29.485 29.700 0.095 0.000 0.755 26 E HN 0.451 nan 8.360 nan 0.000 0.449 27 N N 0.399 119.180 118.700 0.135 0.000 2.104 27 N HA -0.176 4.566 4.740 0.002 0.000 0.190 27 N C 1.773 177.377 175.510 0.157 0.000 1.024 27 N CA 0.972 54.102 53.050 0.134 0.000 0.853 27 N CB -0.677 37.892 38.487 0.137 0.000 1.008 27 N HN 0.181 nan 8.380 nan 0.000 0.424 28 F N 2.180 122.164 119.950 0.056 0.000 2.102 28 F HA -0.091 4.436 4.527 -0.001 0.000 0.298 28 F C 1.997 177.871 175.800 0.123 0.000 1.105 28 F CA 1.394 59.439 58.000 0.074 0.000 1.239 28 F CB -0.227 38.789 39.000 0.027 0.000 0.991 28 F HN -0.124 nan 8.300 nan 0.000 0.474 29 K N 0.263 120.506 120.400 -0.261 0.000 2.074 29 K HA -0.212 4.109 4.320 0.002 0.000 0.209 29 K C 1.815 178.298 176.600 -0.196 0.000 1.048 29 K CA 1.676 57.775 56.287 -0.312 0.000 0.926 29 K CB -0.464 32.020 32.500 -0.026 0.000 0.713 29 K HN 0.303 nan 8.250 nan 0.000 0.444 30 N N 0.410 119.073 118.700 -0.062 0.000 2.120 30 N HA -0.189 4.552 4.740 0.002 0.000 0.188 30 N C 1.673 177.170 175.510 -0.023 0.000 1.024 30 N CA 1.178 54.217 53.050 -0.019 0.000 0.852 30 N CB -0.456 38.051 38.487 0.034 0.000 1.003 30 N HN 0.267 nan 8.380 nan 0.000 0.424 31 Y N 1.371 121.590 120.300 -0.134 0.000 2.163 31 Y HA -0.051 4.498 4.550 -0.001 0.000 0.288 31 Y C 2.287 178.094 175.900 -0.154 0.000 1.136 31 Y CA 1.661 59.697 58.100 -0.107 0.000 1.147 31 Y CB -0.455 37.971 38.460 -0.057 0.000 0.987 31 Y HN 0.066 nan 8.280 nan 0.000 0.509 32 A N 0.353 123.061 122.820 -0.187 0.000 1.908 32 A HA -0.168 4.153 4.320 0.002 0.000 0.218 32 A C 2.286 179.733 177.584 -0.228 0.000 1.181 32 A CA 1.933 53.815 52.037 -0.259 0.000 0.627 32 A CB -1.094 17.631 19.000 -0.458 0.000 0.818 32 A HN 0.569 nan 8.150 nan 0.000 0.445 33 L N -1.858 119.246 121.223 -0.199 0.000 2.131 33 L HA -0.124 4.217 4.340 0.002 0.000 0.206 33 L C 2.707 179.509 176.870 -0.114 0.000 1.087 33 L CA 1.412 56.155 54.840 -0.161 0.000 0.767 33 L CB -0.380 41.597 42.059 -0.136 0.000 0.917 33 L HN 0.494 nan 8.230 nan 0.000 0.441 34 M N -0.100 119.432 119.600 -0.113 0.000 2.149 34 M HA -0.221 4.260 4.480 0.002 0.000 0.261 34 M C 1.960 178.177 176.300 -0.139 0.000 1.064 34 M CA 1.863 57.124 55.300 -0.065 0.000 1.102 34 M CB -0.394 32.137 32.600 -0.115 0.000 1.369 34 M HN 0.062 nan 8.290 nan 0.000 0.408 35 L N -0.097 120.956 121.223 -0.283 0.000 2.017 35 L HA -0.127 4.214 4.340 0.002 0.000 0.208 35 L C 2.593 179.383 176.870 -0.133 0.000 1.073 35 L CA 2.013 56.684 54.840 -0.283 0.000 0.745 35 L CB -0.908 40.925 42.059 -0.376 0.000 0.894 35 L HN 0.413 nan 8.230 nan 0.000 0.432 36 R N -1.637 118.803 120.500 -0.099 0.000 2.083 36 R HA -0.244 4.097 4.340 0.002 0.000 0.237 36 R C 2.352 178.697 176.300 0.074 0.000 1.137 36 R CA 1.659 57.733 56.100 -0.044 0.000 0.951 36 R CB -0.529 29.710 30.300 -0.101 0.000 0.851 36 R HN 0.285 nan 8.270 nan 0.000 0.434 37 F N 1.909 121.789 119.950 -0.116 0.000 2.065 37 F HA -0.253 4.275 4.527 0.000 0.000 0.298 37 F C 2.005 177.778 175.800 -0.046 0.000 1.112 37 F CA 1.883 59.837 58.000 -0.077 0.000 1.212 37 F CB -0.774 38.128 39.000 -0.162 0.000 0.975 37 F HN 0.154 nan 8.300 nan 0.000 0.476 38 Q N -0.409 119.342 119.800 -0.082 0.000 2.119 38 Q HA -0.154 4.187 4.340 0.002 0.000 0.201 38 Q C 2.403 178.350 176.000 -0.089 0.000 0.972 38 Q CA 1.803 57.471 55.803 -0.225 0.000 0.847 38 Q CB -0.076 28.504 28.738 -0.263 0.000 0.903 38 Q HN 0.182 nan 8.270 nan 0.000 0.433 39 K N 0.454 120.832 120.400 -0.037 0.000 2.097 39 K HA -0.043 4.278 4.320 0.002 0.000 0.205 39 K C 2.052 178.677 176.600 0.042 0.000 1.050 39 K CA 0.679 56.958 56.287 -0.015 0.000 0.938 39 K CB -0.509 31.975 32.500 -0.028 0.000 0.718 39 K HN 0.278 nan 8.250 nan 0.000 0.442 40 L N 0.019 121.312 121.223 0.116 0.000 1.994 40 L HA -0.149 4.192 4.340 0.002 0.000 0.208 40 L C 2.777 179.790 176.870 0.238 0.000 1.071 40 L CA 1.629 56.570 54.840 0.169 0.000 0.745 40 L CB -0.803 41.408 42.059 0.254 0.000 0.892 40 L HN 0.305 nan 8.230 nan 0.000 0.431 41 A N -0.248 122.798 122.820 0.376 0.000 1.892 41 A HA -0.259 4.062 4.320 0.002 0.000 0.218 41 A C 2.285 179.973 177.584 0.174 0.000 1.188 41 A CA 1.957 54.224 52.037 0.384 0.000 0.631 41 A CB -0.466 18.661 19.000 0.212 0.000 0.822 41 A HN 0.325 nan 8.150 nan 0.000 0.447 42 M N -0.403 119.234 119.600 0.062 0.000 2.296 42 M HA -0.076 4.406 4.480 0.002 0.000 0.265 42 M C 2.089 178.413 176.300 0.041 0.000 1.064 42 M CA 1.724 57.038 55.300 0.025 0.000 1.109 42 M CB -1.902 30.683 32.600 -0.025 0.000 1.396 42 M HN 0.455 nan 8.290 nan 0.000 0.430 43 T N 1.213 115.793 114.554 0.044 0.000 2.746 43 T HA -0.072 4.279 4.350 0.002 0.000 0.267 43 T C 1.930 176.659 174.700 0.048 0.000 1.039 43 T CA 1.211 63.329 62.100 0.030 0.000 1.142 43 T CB -0.189 68.684 68.868 0.009 0.000 0.866 43 T HN 0.313 nan 8.240 nan 0.000 0.444 44 I N 0.285 120.898 120.570 0.072 0.000 2.286 44 I HA -0.056 4.116 4.170 0.002 0.000 0.245 44 I C 2.176 178.351 176.117 0.098 0.000 1.104 44 I CA 1.046 62.394 61.300 0.080 0.000 1.397 44 I CB -0.326 37.734 38.000 0.100 0.000 1.072 44 I HN 0.188 nan 8.210 nan 0.000 0.417 45 I N 0.811 121.447 120.570 0.110 0.000 2.226 45 I HA -0.297 3.874 4.170 0.002 0.000 0.245 45 I C 2.742 178.904 176.117 0.076 0.000 1.100 45 I CA 1.424 62.783 61.300 0.099 0.000 1.374 45 I CB -0.399 37.652 38.000 0.085 0.000 1.057 45 I HN 0.188 nan 8.210 nan 0.000 0.413 46 A N 0.113 122.972 122.820 0.066 0.000 1.969 46 A HA -0.271 4.050 4.320 0.002 0.000 0.218 46 A C 2.227 179.858 177.584 0.079 0.000 1.169 46 A CA 1.918 53.996 52.037 0.069 0.000 0.635 46 A CB -0.562 18.481 19.000 0.072 0.000 0.810 46 A HN 0.506 nan 8.150 nan 0.000 0.445 47 Q N -0.922 118.923 119.800 0.075 0.000 2.123 47 Q HA -0.098 4.244 4.340 0.002 0.000 0.199 47 Q C 1.823 177.866 176.000 0.071 0.000 0.966 47 Q CA 1.589 57.437 55.803 0.074 0.000 0.845 47 Q CB -0.094 28.681 28.738 0.062 0.000 0.907 47 Q HN 0.545 nan 8.270 nan 0.000 0.439 48 Q N -0.045 119.800 119.800 0.074 0.000 2.408 48 Q HA 0.165 4.506 4.340 0.002 0.000 0.205 48 Q C 0.109 176.155 176.000 0.076 0.000 0.919 48 Q CA 0.251 56.100 55.803 0.076 0.000 0.932 48 Q CB 0.534 29.326 28.738 0.089 0.000 1.058 48 Q HN 0.260 nan 8.270 nan 0.000 0.517 49 S N 1.607 117.350 115.700 0.072 0.000 2.563 49 S HA -0.018 4.453 4.470 0.002 0.000 0.294 49 S C 0.894 175.535 174.600 0.068 0.000 1.279 49 S CA -0.121 58.119 58.200 0.067 0.000 1.069 49 S CB 0.327 63.560 63.200 0.055 0.000 0.828 49 S HN 0.136 nan 8.310 nan 0.000 0.497 50 N N 2.590 121.333 118.700 0.072 0.000 2.322 50 N HA 0.087 4.828 4.740 0.002 0.000 0.194 50 N C -0.630 174.935 175.510 0.092 0.000 1.126 50 N CA -0.011 53.088 53.050 0.082 0.000 0.845 50 N CB 0.005 38.535 38.487 0.072 0.000 0.976 50 N HN 0.641 nan 8.380 nan 0.000 0.475 51 D N -0.248 120.196 120.400 0.074 0.000 2.344 51 D HA -0.088 4.553 4.640 0.002 0.000 0.253 51 D C 0.962 177.306 176.300 0.073 0.000 1.255 51 D CA -0.195 53.849 54.000 0.072 0.000 0.894 51 D CB 0.218 41.044 40.800 0.044 0.000 1.067 51 D HN 0.154 nan 8.370 nan 0.000 0.492 52 Y N 3.848 124.158 120.300 0.016 0.000 2.274 52 Y HA -0.181 4.372 4.550 0.003 0.000 0.290 52 Y C 1.438 177.341 175.900 0.004 0.000 1.145 52 Y CA 1.598 59.703 58.100 0.009 0.000 1.203 52 Y CB 0.251 38.713 38.460 0.003 0.000 0.984 52 Y HN 0.437 nan 8.280 nan 0.000 0.533 53 D N -0.852 119.511 120.400 -0.062 0.000 2.264 53 D HA -0.139 4.502 4.640 0.002 0.000 0.208 53 D C 2.274 178.493 176.300 -0.135 0.000 0.966 53 D CA 1.230 55.165 54.000 -0.107 0.000 0.864 53 D CB 0.007 40.808 40.800 0.003 0.000 0.933 53 D HN 0.332 nan 8.370 nan 0.000 0.499 54 V N 0.896 120.753 119.914 -0.094 0.000 2.407 54 V HA -0.184 3.937 4.120 0.002 0.000 0.245 54 V C 2.544 178.558 176.094 -0.133 0.000 1.041 54 V CA 1.217 63.483 62.300 -0.058 0.000 1.040 54 V CB -0.386 31.439 31.823 0.004 0.000 0.671 54 V HN 0.109 nan 8.190 nan 0.000 0.455 55 Q N 0.526 120.202 119.800 -0.207 0.000 2.061 55 Q HA -0.276 4.065 4.340 0.002 0.000 0.204 55 Q C 2.347 178.136 176.000 -0.351 0.000 0.984 55 Q CA 2.190 57.858 55.803 -0.224 0.000 0.846 55 Q CB -0.235 28.395 28.738 -0.179 0.000 0.902 55 Q HN 0.771 nan 8.270 nan 0.000 0.421 56 K N 0.349 120.366 120.400 -0.637 0.000 2.148 56 K HA -0.122 4.199 4.320 0.002 0.000 0.204 56 K C 1.973 178.332 176.600 -0.401 0.000 1.050 56 K CA 1.108 57.082 56.287 -0.522 0.000 0.942 56 K CB -0.280 31.876 32.500 -0.573 0.000 0.724 56 K HN 0.158 nan 8.250 nan 0.000 0.446 57 L N 1.450 122.431 121.223 -0.403 0.000 2.056 57 L HA -0.107 4.235 4.340 0.002 0.000 0.207 57 L C 2.928 179.333 176.870 -0.775 0.000 1.078 57 L CA 1.503 55.970 54.840 -0.621 0.000 0.749 57 L CB -0.525 41.321 42.059 -0.356 0.000 0.901 57 L HN 0.323 nan 8.230 nan 0.000 0.433 58 K N 0.561 120.789 120.400 -0.288 0.000 2.032 58 K HA -0.225 4.096 4.320 0.002 0.000 0.209 58 K C 2.127 178.659 176.600 -0.114 0.000 1.048 58 K CA 1.579 57.848 56.287 -0.031 0.000 0.927 58 K CB -0.093 32.453 32.500 0.076 0.000 0.712 58 K HN 0.260 nan 8.250 nan 0.000 0.441 59 A N 1.010 123.733 122.820 -0.162 0.000 1.902 59 A HA -0.120 4.201 4.320 0.002 0.000 0.217 59 A C 2.336 179.808 177.584 -0.186 0.000 1.181 59 A CA 1.989 53.951 52.037 -0.126 0.000 0.623 59 A CB -0.823 18.118 19.000 -0.099 0.000 0.818 59 A HN 0.517 nan 8.150 nan 0.000 0.443 60 A N -0.965 121.661 122.820 -0.323 0.000 1.898 60 A HA 0.052 4.373 4.320 0.002 0.000 0.216 60 A C 1.883 179.309 177.584 -0.263 0.000 1.181 60 A CA 1.577 53.423 52.037 -0.319 0.000 0.620 60 A CB -0.710 18.042 19.000 -0.412 0.000 0.819 60 A HN 0.449 nan 8.150 nan 0.000 0.442 61 F N 0.504 120.267 119.950 -0.311 0.000 2.186 61 F HA -0.084 4.449 4.527 0.009 0.000 0.299 61 F C 2.104 177.534 175.800 -0.617 0.000 1.090 61 F CA 0.926 58.576 58.000 -0.584 0.000 1.307 61 F CB -1.144 37.237 39.000 -1.031 0.000 1.019 61 F HN 0.316 nan 8.300 nan 0.000 0.489 62 L N -0.325 120.743 121.223 -0.259 0.000 2.131 62 L HA -0.137 4.204 4.340 0.002 0.000 0.210 62 L C 2.253 179.104 176.870 -0.031 0.000 1.092 62 L CA 2.339 57.136 54.840 -0.071 0.000 0.759 62 L CB -2.637 39.455 42.059 0.056 0.000 0.903 62 L HN 0.345 nan 8.230 nan 0.000 0.435 63 H N -2.799 116.240 119.070 -0.052 0.000 2.547 63 H HA 0.317 4.874 4.556 0.002 0.000 0.272 63 H C 1.842 177.156 175.328 -0.024 0.000 0.989 63 H CA 0.754 56.785 56.048 -0.029 0.000 1.214 63 H CB -0.968 28.773 29.762 -0.036 0.000 1.389 63 H HN 0.521 nan 8.280 nan 0.000 0.577 64 L N -0.159 121.043 121.223 -0.034 0.000 2.253 64 L HA 0.201 4.542 4.340 0.002 0.000 0.205 64 L C 1.330 178.198 176.870 -0.004 0.000 1.078 64 L CA 0.661 55.491 54.840 -0.017 0.000 0.805 64 L CB -0.115 41.937 42.059 -0.011 0.000 0.963 64 L HN 0.314 nan 8.230 nan 0.000 0.459 70 G N 0.553 109.385 108.800 0.054 0.000 2.176 70 G HA2 -0.135 3.826 3.960 0.002 0.000 0.232 70 G HA3 -0.135 3.826 3.960 0.002 0.000 0.232 70 G C -0.119 174.750 174.900 -0.053 0.000 0.986 70 G CA 0.452 45.483 45.100 -0.115 0.000 0.643 70 G HN 0.992 nan 8.290 nan 0.000 0.522 71 N N 0.647 119.408 118.700 0.101 0.000 2.354 71 N HA 0.734 5.476 4.740 0.002 0.000 0.287 71 N C -0.072 175.507 175.510 0.116 0.000 1.016 71 N CA -0.466 52.632 53.050 0.080 0.000 0.871 71 N CB 1.271 39.777 38.487 0.031 0.000 1.299 71 N HN 0.819 nan 8.380 nan 0.000 0.482 72 I N -1.339 119.285 120.570 0.089 0.000 3.074 72 I HA 0.634 4.806 4.170 0.002 0.000 0.310 72 I C 0.282 176.394 176.117 -0.009 0.000 1.153 72 I CA -0.975 60.344 61.300 0.032 0.000 0.993 72 I CB 1.912 39.911 38.000 -0.002 0.000 1.237 72 I HN 0.390 nan 8.210 nan 0.000 0.443 73 T N -0.084 114.462 114.554 -0.015 0.000 2.860 73 T HA 0.285 4.636 4.350 0.002 0.000 0.299 73 T C 0.714 175.392 174.700 -0.037 0.000 1.045 73 T CA -0.322 61.767 62.100 -0.018 0.000 1.071 73 T CB 1.180 70.042 68.868 -0.009 0.000 0.985 73 T HN 0.819 nan 8.240 nan 0.000 0.537 74 K N 0.827 121.211 120.400 -0.027 0.000 2.147 74 K HA -0.006 4.315 4.320 0.002 0.000 0.205 74 K C 2.160 178.760 176.600 0.000 0.000 1.049 74 K CA 1.129 57.403 56.287 -0.023 0.000 0.936 74 K CB -0.440 32.056 32.500 -0.006 0.000 0.722 74 K HN 0.551 nan 8.250 nan 0.000 0.446 75 L N 1.010 122.235 121.223 0.002 0.000 2.017 75 L HA -0.247 4.094 4.340 0.002 0.000 0.208 75 L C 2.536 179.400 176.870 -0.009 0.000 1.073 75 L CA 1.447 56.290 54.840 0.005 0.000 0.745 75 L CB -0.452 41.609 42.059 0.004 0.000 0.894 75 L HN 0.230 nan 8.230 nan 0.000 0.432 76 Q N -0.365 119.423 119.800 -0.019 0.000 2.135 76 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 76 Q C 2.300 178.279 176.000 -0.034 0.000 0.981 76 Q CA 1.496 57.286 55.803 -0.022 0.000 0.856 76 Q CB -0.204 28.520 28.738 -0.025 0.000 0.902 76 Q HN 0.408 nan 8.270 nan 0.000 0.425 77 L N 0.544 121.708 121.223 -0.098 0.000 2.056 77 L HA -0.184 4.158 4.340 0.002 0.000 0.207 77 L C 2.263 179.091 176.870 -0.069 0.000 1.078 77 L CA 1.495 56.215 54.840 -0.200 0.000 0.749 77 L CB -0.077 41.770 42.059 -0.354 0.000 0.901 77 L HN 0.025 nan 8.230 nan 0.000 0.433 78 R N -0.091 120.386 120.500 -0.039 0.000 2.091 78 R HA -0.207 4.134 4.340 0.002 0.000 0.238 78 R C 2.511 178.763 176.300 -0.081 0.000 1.136 78 R CA 2.000 58.048 56.100 -0.088 0.000 0.959 78 R CB -0.672 29.608 30.300 -0.033 0.000 0.856 78 R HN 0.433 nan 8.270 nan 0.000 0.437 79 K N 0.618 120.998 120.400 -0.034 0.000 2.057 79 K HA -0.050 4.271 4.320 0.002 0.000 0.207 79 K C 2.214 178.806 176.600 -0.013 0.000 1.049 79 K CA 1.606 57.877 56.287 -0.025 0.000 0.931 79 K CB -1.578 30.914 32.500 -0.013 0.000 0.714 79 K HN 0.462 nan 8.250 nan 0.000 0.440 80 G N 0.817 109.644 108.800 0.045 0.000 2.440 80 G HA2 -0.147 3.815 3.960 0.002 0.000 0.218 80 G HA3 -0.147 3.815 3.960 0.002 0.000 0.218 80 G C 1.826 176.713 174.900 -0.021 0.000 1.154 80 G CA 1.043 46.173 45.100 0.051 0.000 0.767 80 G HN 0.420 nan 8.290 nan 0.000 0.552 81 L N -0.036 121.196 121.223 0.015 0.000 2.005 81 L HA -0.037 4.304 4.340 0.002 0.000 0.207 81 L C 2.939 179.759 176.870 -0.084 0.000 1.072 81 L CA 1.454 56.263 54.840 -0.052 0.000 0.744 81 L CB -0.496 41.489 42.059 -0.123 0.000 0.895 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 E N -0.028 120.115 120.200 -0.096 0.000 2.085 82 E HA -0.271 4.081 4.350 0.002 0.000 0.194 82 E C 2.530 179.094 176.600 -0.060 0.000 0.994 82 E CA 1.521 57.871 56.400 -0.083 0.000 0.801 82 E CB -0.224 29.427 29.700 -0.082 0.000 0.743 82 E HN 0.478 nan 8.360 nan 0.000 0.453 83 R N 0.786 121.253 120.500 -0.055 0.000 2.189 83 R HA 0.001 4.342 4.340 0.002 0.000 0.223 83 R C 2.071 178.338 176.300 -0.056 0.000 1.092 83 R CA 1.433 57.504 56.100 -0.049 0.000 0.989 83 R CB -1.083 29.190 30.300 -0.045 0.000 0.876 83 R HN -0.008 nan 8.270 nan 0.000 0.457 84 S N -1.053 114.604 115.700 -0.072 0.000 2.555 84 S HA 0.277 4.748 4.470 0.002 0.000 0.230 84 S C 1.509 176.082 174.600 -0.044 0.000 0.978 84 S CA 0.809 58.965 58.200 -0.073 0.000 0.934 84 S CB 0.253 63.388 63.200 -0.108 0.000 0.766 84 S HN 1.211 nan 8.310 nan 0.000 0.533 85 G N 0.648 109.424 108.800 -0.040 0.000 2.148 85 G HA2 -0.170 3.792 3.960 0.002 0.000 0.203 85 G HA3 -0.170 3.792 3.960 0.002 0.000 0.203 85 G C -0.156 174.728 174.900 -0.028 0.000 0.993 85 G CA -0.492 44.592 45.100 -0.027 0.000 0.661 85 G HN 0.400 nan 8.290 nan 0.000 0.518 86 L N 0.404 121.603 121.223 -0.040 0.000 2.307 86 L HA 0.738 5.079 4.340 0.002 0.000 0.282 86 L C 0.601 177.435 176.870 -0.060 0.000 1.051 86 L CA -1.096 53.720 54.840 -0.041 0.000 0.804 86 L CB 1.511 43.545 42.059 -0.041 0.000 1.197 86 L HN 0.204 nan 8.230 nan 0.000 0.431 87 M N 4.301 123.873 119.600 -0.046 0.000 2.120 87 M HA 0.370 4.852 4.480 0.002 0.000 0.354 87 M C -0.893 175.364 176.300 -0.073 0.000 1.287 87 M CA 0.072 55.340 55.300 -0.053 0.000 1.103 87 M CB 0.459 33.044 32.600 -0.025 0.000 1.623 87 M HN 0.326 nan 8.290 nan 0.000 0.471 88 L N 7.673 128.822 121.223 -0.124 0.000 2.350 88 L HA 0.522 4.863 4.340 0.002 0.000 0.275 88 L C -1.753 175.097 176.870 -0.033 0.000 1.099 88 L CA -1.975 52.759 54.840 -0.178 0.000 0.808 88 L CB 0.542 42.347 42.059 -0.423 0.000 1.149 88 L HN 0.597 nan 8.230 nan 0.000 0.442 89 P HA 0.162 nan 4.420 nan 0.000 0.272 89 P C -2.269 175.100 177.300 0.114 0.000 1.230 89 P CA -1.319 61.839 63.100 0.096 0.000 0.788 89 P CB 0.010 31.793 31.700 0.138 0.000 0.949 90 P HA -0.128 nan 4.420 nan 0.000 0.219 90 P C 0.770 178.128 177.300 0.097 0.000 1.146 90 P CA 1.498 64.643 63.100 0.075 0.000 0.808 90 P CB -0.357 31.374 31.700 0.051 0.000 0.779 91 N N -2.147 116.618 118.700 0.108 0.000 2.251 91 N HA 0.029 4.770 4.740 0.002 0.000 0.217 91 N C 1.298 176.881 175.510 0.121 0.000 1.124 91 N CA -0.509 52.597 53.050 0.092 0.000 0.843 91 N CB -0.677 37.844 38.487 0.056 0.000 1.024 91 N HN -0.141 nan 8.380 nan 0.000 0.501 92 F N 2.245 122.215 119.950 0.033 0.000 2.087 92 F HA -0.284 4.245 4.527 0.003 0.000 0.299 92 F C 1.522 177.346 175.800 0.042 0.000 1.100 92 F CA 1.877 59.904 58.000 0.046 0.000 1.226 92 F CB -0.237 38.789 39.000 0.043 0.000 0.983 92 F HN 0.058 nan 8.300 nan 0.000 0.479 93 D N 0.285 120.707 120.400 0.036 0.000 2.123 93 D HA -0.214 4.427 4.640 0.002 0.000 0.196 93 D C 2.342 178.576 176.300 -0.111 0.000 0.992 93 D CA 1.546 55.510 54.000 -0.060 0.000 0.833 93 D CB -0.749 40.074 40.800 0.039 0.000 0.954 93 D HN 0.413 nan 8.370 nan 0.000 0.455 94 L N 0.170 121.358 121.223 -0.059 0.000 2.042 94 L HA -0.154 4.187 4.340 0.002 0.000 0.210 94 L C 2.206 179.021 176.870 -0.093 0.000 1.076 94 L CA 1.133 55.939 54.840 -0.056 0.000 0.749 94 L CB -0.125 41.921 42.059 -0.021 0.000 0.893 94 L HN 0.028 nan 8.230 nan 0.000 0.432 95 L N -1.273 119.871 121.223 -0.132 0.000 2.056 95 L HA -0.222 4.119 4.340 0.002 0.000 0.207 95 L C 2.437 179.187 176.870 -0.199 0.000 1.078 95 L CA 0.773 55.527 54.840 -0.144 0.000 0.749 95 L CB -0.567 41.417 42.059 -0.125 0.000 0.901 95 L HN 0.304 nan 8.230 nan 0.000 0.433 96 L N -0.040 120.970 121.223 -0.355 0.000 2.131 96 L HA -0.231 4.110 4.340 0.002 0.000 0.210 96 L C 1.917 178.705 176.870 -0.136 0.000 1.092 96 L CA 1.781 56.445 54.840 -0.293 0.000 0.759 96 L CB -0.641 41.147 42.059 -0.452 0.000 0.903 96 L HN 0.211 nan 8.230 nan 0.000 0.435 97 D N -1.003 119.328 120.400 -0.115 0.000 2.218 97 D HA -0.157 4.484 4.640 0.002 0.000 0.204 97 D C 2.086 178.359 176.300 -0.046 0.000 0.976 97 D CA 0.696 54.658 54.000 -0.064 0.000 0.853 97 D CB 0.012 40.782 40.800 -0.050 0.000 0.939 97 D HN 0.435 nan 8.370 nan 0.000 0.481 98 Q N -0.104 119.664 119.800 -0.052 0.000 2.230 98 Q HA -0.034 4.307 4.340 0.002 0.000 0.202 98 Q C 2.337 178.321 176.000 -0.027 0.000 0.963 98 Q CA 0.569 56.351 55.803 -0.035 0.000 0.866 98 Q CB -0.089 28.626 28.738 -0.038 0.000 0.931 98 Q HN 0.534 nan 8.270 nan 0.000 0.452 99 I N -3.051 117.500 120.570 -0.031 0.000 3.462 99 I HA 0.290 4.461 4.170 0.002 0.000 0.290 99 I C 0.132 176.244 176.117 -0.008 0.000 1.236 99 I CA 0.313 61.602 61.300 -0.018 0.000 1.418 99 I CB 0.575 38.566 38.000 -0.015 0.000 1.102 99 I HN -0.206 nan 8.210 nan 0.000 0.441 105 G N 0.929 109.726 108.800 -0.005 0.000 2.162 105 G HA2 -0.216 3.746 3.960 0.002 0.000 0.260 105 G HA3 -0.216 3.746 3.960 0.002 0.000 0.260 105 G C -0.080 174.815 174.900 -0.009 0.000 0.976 105 G CA 0.264 45.360 45.100 -0.006 0.000 0.655 105 G HN 0.743 nan 8.290 nan 0.000 0.533 106 N N -0.502 118.193 118.700 -0.009 0.000 2.459 106 N HA 0.774 5.515 4.740 0.002 0.000 0.288 106 N C -0.711 174.790 175.510 -0.016 0.000 1.186 106 N CA -0.332 52.712 53.050 -0.010 0.000 0.917 106 N CB 2.095 40.581 38.487 -0.002 0.000 1.219 106 N HN 0.274 nan 8.380 nan 0.000 0.525 107 I N 0.213 120.772 120.570 -0.019 0.000 2.607 107 I HA 0.105 4.276 4.170 0.002 0.000 0.290 107 I C -1.039 175.070 176.117 -0.013 0.000 1.129 107 I CA -0.643 60.643 61.300 -0.024 0.000 1.042 107 I CB 1.736 39.704 38.000 -0.053 0.000 1.242 107 I HN 0.325 nan 8.210 nan 0.000 0.421 108 D N 6.132 126.516 120.400 -0.027 0.000 2.359 108 D HA -0.017 4.625 4.640 0.002 0.000 0.250 108 D C 0.661 176.919 176.300 -0.070 0.000 1.264 108 D CA 0.097 54.051 54.000 -0.077 0.000 0.911 108 D CB 0.479 41.233 40.800 -0.075 0.000 1.056 108 D HN 0.507 nan 8.370 nan 0.000 0.499 109 Y N 1.839 122.095 120.300 -0.073 0.000 2.421 109 Y HA -0.038 4.511 4.550 -0.001 0.000 0.292 109 Y C 1.818 177.767 175.900 0.082 0.000 1.136 109 Y CA 0.732 58.751 58.100 -0.137 0.000 1.255 109 Y CB -0.794 37.433 38.460 -0.390 0.000 0.991 109 Y HN 0.164 nan 8.280 nan 0.000 0.552 110 T N 0.486 114.899 114.554 -0.235 0.000 2.821 110 T HA -0.151 4.200 4.350 0.002 0.000 0.267 110 T C 1.534 176.253 174.700 0.032 0.000 1.046 110 T CA 1.587 63.648 62.100 -0.064 0.000 1.139 110 T CB -0.183 68.564 68.868 -0.202 0.000 0.871 110 T HN 0.513 nan 8.240 nan 0.000 0.454 111 E N 0.136 120.338 120.200 0.003 0.000 2.077 111 E HA -0.097 4.254 4.350 0.002 0.000 0.193 111 E C 1.848 178.483 176.600 0.059 0.000 0.989 111 E CA 0.833 57.244 56.400 0.018 0.000 0.800 111 E CB -0.231 29.471 29.700 0.003 0.000 0.746 111 E HN 0.494 nan 8.360 nan 0.000 0.452 112 F N 1.527 121.480 119.950 0.005 0.000 2.095 112 F HA -0.209 4.319 4.527 0.000 0.000 0.298 112 F C 2.030 177.896 175.800 0.109 0.000 1.104 112 F CA 1.312 59.339 58.000 0.046 0.000 1.232 112 F CB -0.198 38.819 39.000 0.029 0.000 0.987 112 F HN -0.080 nan 8.300 nan 0.000 0.475 113 L N -0.054 121.338 121.223 0.281 0.000 2.042 113 L HA -0.239 4.102 4.340 0.002 0.000 0.210 113 L C 2.804 179.682 176.870 0.013 0.000 1.076 113 L CA 1.228 56.189 54.840 0.201 0.000 0.749 113 L CB -1.245 40.996 42.059 0.303 0.000 0.893 113 L HN 0.272 nan 8.230 nan 0.000 0.432 114 A N -0.022 122.799 122.820 0.002 0.000 1.933 114 A HA -0.169 4.152 4.320 0.002 0.000 0.218 114 A C 2.473 180.002 177.584 -0.092 0.000 1.175 114 A CA 1.730 53.746 52.037 -0.036 0.000 0.628 114 A CB -0.640 18.343 19.000 -0.028 0.000 0.814 114 A HN 0.418 nan 8.150 nan 0.000 0.444 115 A N -0.687 122.040 122.820 -0.154 0.000 2.066 115 A HA 0.338 4.659 4.320 0.002 0.000 0.218 115 A C 2.132 179.576 177.584 -0.233 0.000 1.157 115 A CA 1.477 53.395 52.037 -0.198 0.000 0.670 115 A CB -0.547 18.302 19.000 -0.250 0.000 0.804 115 A HN 1.027 nan 8.150 nan 0.000 0.453 116 A N -0.902 121.756 122.820 -0.270 0.000 2.251 116 A HA 0.471 4.792 4.320 0.002 0.000 0.209 116 A C 0.598 178.127 177.584 -0.092 0.000 1.187 116 A CA -0.051 51.862 52.037 -0.207 0.000 0.823 116 A CB -0.227 18.639 19.000 -0.224 0.000 0.846 116 A HN 0.400 nan 8.150 nan 0.000 0.486 117 I N 0.525 121.049 120.570 -0.076 0.000 2.377 117 I HA 0.174 4.346 4.170 0.002 0.000 0.293 117 I C -0.731 175.357 176.117 -0.049 0.000 0.987 117 I CA -0.760 60.514 61.300 -0.043 0.000 1.185 117 I CB 1.610 39.594 38.000 -0.025 0.000 1.341 117 I HN 0.007 nan 8.210 nan 0.000 0.455 118 D N 6.257 126.636 120.400 -0.036 0.000 2.336 118 D HA 0.129 4.770 4.640 0.002 0.000 0.249 118 D C 1.057 177.330 176.300 -0.044 0.000 1.213 118 D CA 0.091 54.068 54.000 -0.039 0.000 0.870 118 D CB 0.874 41.658 40.800 -0.026 0.000 1.076 118 D HN 0.410 nan 8.370 nan 0.000 0.483 119 R N 2.676 123.139 120.500 -0.062 0.000 2.115 119 R HA 0.035 4.376 4.340 0.002 0.000 0.226 119 R C 1.912 178.164 176.300 -0.081 0.000 1.100 119 R CA 0.620 56.671 56.100 -0.081 0.000 0.980 119 R CB 0.276 30.510 30.300 -0.109 0.000 0.875 119 R HN 0.394 nan 8.270 nan 0.000 0.445 120 R N 0.243 120.702 120.500 -0.068 0.000 2.193 120 R HA -0.076 4.265 4.340 0.002 0.000 0.229 120 R C 1.081 177.355 176.300 -0.043 0.000 1.110 120 R CA 0.819 56.882 56.100 -0.061 0.000 0.988 120 R CB 0.134 30.405 30.300 -0.049 0.000 0.871 120 R HN 0.191 nan 8.270 nan 0.000 0.458 121 Q N 0.330 120.111 119.800 -0.031 0.000 2.172 121 Q HA 0.202 4.544 4.340 0.002 0.000 0.217 121 Q C -0.100 175.899 176.000 -0.001 0.000 0.832 121 Q CA -0.073 55.723 55.803 -0.012 0.000 1.010 121 Q CB 0.672 29.407 28.738 -0.006 0.000 1.133 121 Q HN 0.303 nan 8.270 nan 0.000 0.489 122 L N 2.443 123.660 121.223 -0.011 0.000 2.490 122 L HA 0.003 4.344 4.340 0.002 0.000 0.274 122 L C 0.909 177.803 176.870 0.041 0.000 1.201 122 L CA 0.074 54.921 54.840 0.011 0.000 0.869 122 L CB 0.313 42.364 42.059 -0.013 0.000 1.123 122 L HN 0.117 nan 8.230 nan 0.000 0.484 123 S N 2.579 118.321 115.700 0.070 0.000 2.592 123 S HA 0.097 4.568 4.470 0.002 0.000 0.271 123 S C 0.926 175.623 174.600 0.162 0.000 1.326 123 S CA -0.656 57.603 58.200 0.099 0.000 1.024 123 S CB 1.403 64.658 63.200 0.093 0.000 0.921 123 S HN 0.732 nan 8.310 nan 0.000 0.527 124 K N 2.070 122.590 120.400 0.200 0.000 2.074 124 K HA -0.191 4.130 4.320 0.002 0.000 0.209 124 K C 1.894 178.725 176.600 0.384 0.000 1.048 124 K CA 1.706 58.200 56.287 0.344 0.000 0.926 124 K CB -0.257 32.424 32.500 0.301 0.000 0.713 124 K HN 0.705 nan 8.250 nan 0.000 0.444 125 K N 0.195 120.736 120.400 0.234 0.000 2.097 125 K HA -0.149 4.172 4.320 0.002 0.000 0.206 125 K C 2.082 178.823 176.600 0.234 0.000 1.049 125 K CA 1.143 57.548 56.287 0.195 0.000 0.933 125 K CB -0.158 32.401 32.500 0.098 0.000 0.717 125 K HN 0.106 nan 8.250 nan 0.000 0.442 126 L N 1.451 122.796 121.223 0.204 0.000 2.056 126 L HA -0.082 4.260 4.340 0.002 0.000 0.207 126 L C 1.842 178.866 176.870 0.258 0.000 1.078 126 L CA 1.451 56.406 54.840 0.191 0.000 0.749 126 L CB -0.250 41.890 42.059 0.135 0.000 0.901 126 L HN 0.130 nan 8.230 nan 0.000 0.433 127 I N -1.912 118.838 120.570 0.300 0.000 2.226 127 I HA -0.347 3.824 4.170 0.002 0.000 0.245 127 I C 2.152 178.611 176.117 0.571 0.000 1.100 127 I CA 1.290 62.814 61.300 0.374 0.000 1.374 127 I CB -0.418 37.737 38.000 0.258 0.000 1.057 127 I HN 0.216 nan 8.210 nan 0.000 0.413 128 Y N 0.414 121.008 120.300 0.490 0.000 2.274 128 Y HA -0.286 4.266 4.550 0.002 0.000 0.290 128 Y C 2.783 178.862 175.900 0.298 0.000 1.145 128 Y CA 1.365 59.682 58.100 0.362 0.000 1.203 128 Y CB -0.594 37.867 38.460 0.001 0.000 0.984 128 Y HN 0.266 nan 8.280 nan 0.000 0.533 129 C N -0.860 118.669 119.300 0.382 0.000 2.413 129 C HA -0.235 4.226 4.460 0.002 0.000 0.276 129 C C 2.987 178.128 174.990 0.253 0.000 1.248 129 C CA 1.094 60.267 59.018 0.257 0.000 1.742 129 C CB -1.586 26.266 27.740 0.187 0.000 2.017 129 C HN 0.638 nan 8.230 nan 0.000 0.481 130 A N -0.245 122.773 122.820 0.329 0.000 1.873 130 A HA -0.148 4.174 4.320 0.002 0.000 0.215 130 A C 1.948 179.735 177.584 0.338 0.000 1.186 130 A CA 1.549 53.812 52.037 0.377 0.000 0.616 130 A CB -0.882 18.453 19.000 0.558 0.000 0.823 130 A HN 0.507 nan 8.150 nan 0.000 0.442 131 F N 0.834 120.811 119.950 0.045 0.000 2.095 131 F HA -0.195 4.333 4.527 0.002 0.000 0.298 131 F C 2.408 178.212 175.800 0.006 0.000 1.104 131 F CA 2.004 59.823 58.000 -0.302 0.000 1.232 131 F CB -0.216 38.688 39.000 -0.159 0.000 0.987 131 F HN 0.112 nan 8.300 nan 0.000 0.475 132 R N -0.429 120.182 120.500 0.184 0.000 2.152 132 R HA -0.108 4.234 4.340 0.002 0.000 0.232 132 R C 2.098 178.374 176.300 -0.040 0.000 1.117 132 R CA 1.294 57.444 56.100 0.082 0.000 0.981 132 R CB -0.576 29.832 30.300 0.179 0.000 0.870 132 R HN 0.271 nan 8.270 nan 0.000 0.451 133 V N 0.219 120.097 119.914 -0.059 0.000 2.358 133 V HA -0.203 3.918 4.120 0.002 0.000 0.246 133 V C 1.745 177.662 176.094 -0.295 0.000 1.047 133 V CA 1.690 63.880 62.300 -0.182 0.000 1.035 133 V CB -0.428 31.241 31.823 -0.257 0.000 0.658 133 V HN 0.158 nan 8.190 nan 0.000 0.452 134 F N 0.073 119.914 119.950 -0.182 0.000 2.293 134 F HA 0.025 4.552 4.527 0.001 0.000 0.297 134 F C 1.385 177.016 175.800 -0.281 0.000 1.089 134 F CA 1.019 58.896 58.000 -0.206 0.000 1.377 134 F CB -0.139 38.718 39.000 -0.239 0.000 1.051 134 F HN 0.153 nan 8.300 nan 0.000 0.511 135 D N 0.604 120.840 120.400 -0.273 0.000 2.631 135 D HA 0.047 4.689 4.640 0.002 0.000 0.227 135 D C 1.359 177.583 176.300 -0.126 0.000 1.146 135 D CA 0.116 53.944 54.000 -0.287 0.000 1.009 135 D CB 0.415 40.897 40.800 -0.531 0.000 1.057 135 D HN 0.019 nan 8.370 nan 0.000 0.509 136 V N 2.626 122.494 119.914 -0.078 0.000 2.332 136 V HA -0.235 3.886 4.120 0.002 0.000 0.248 136 V C 1.381 177.444 176.094 -0.051 0.000 1.055 136 V CA 2.445 64.710 62.300 -0.057 0.000 1.038 136 V CB -0.189 31.588 31.823 -0.078 0.000 0.651 136 V HN 0.593 nan 8.190 nan 0.000 0.450 137 D N -1.289 119.081 120.400 -0.050 0.000 2.340 137 D HA 0.003 4.644 4.640 0.002 0.000 0.220 137 D C 1.019 177.315 176.300 -0.006 0.000 1.039 137 D CA 0.540 54.521 54.000 -0.030 0.000 0.866 137 D CB -0.865 39.916 40.800 -0.032 0.000 0.913 137 D HN 0.550 nan 8.370 nan 0.000 0.523 138 N N 0.777 119.477 118.700 0.000 0.000 2.754 138 N HA -0.208 4.533 4.740 0.002 0.000 0.248 138 N C -0.265 175.285 175.510 0.067 0.000 1.093 138 N CA 1.094 54.169 53.050 0.041 0.000 0.699 138 N CB -1.226 37.283 38.487 0.037 0.000 1.016 138 N HN 0.500 nan 8.380 nan 0.000 0.552 139 D N -1.317 119.122 120.400 0.065 0.000 2.349 139 D HA 0.264 4.905 4.640 0.002 0.000 0.214 139 D C 1.427 177.808 176.300 0.135 0.000 1.063 139 D CA 0.763 54.810 54.000 0.079 0.000 0.847 139 D CB -0.444 40.387 40.800 0.052 0.000 0.933 139 D HN 0.568 nan 8.370 nan 0.000 0.513 140 G N -0.307 108.622 108.800 0.215 0.000 2.141 140 G HA2 -0.210 3.751 3.960 0.002 0.000 0.242 140 G HA3 -0.210 3.751 3.960 0.002 0.000 0.242 140 G C -0.291 174.858 174.900 0.414 0.000 0.982 140 G CA -0.072 45.250 45.100 0.370 0.000 0.662 140 G HN 0.345 nan 8.290 nan 0.000 0.527 141 E N -0.293 120.058 120.200 0.252 0.000 2.275 141 E HA 0.473 4.824 4.350 0.002 0.000 0.270 141 E C -0.141 176.491 176.600 0.054 0.000 0.882 141 E CA -0.688 55.832 56.400 0.200 0.000 0.758 141 E CB 1.658 31.435 29.700 0.128 0.000 1.195 141 E HN 0.309 nan 8.360 nan 0.000 0.419 142 I N 2.807 123.394 120.570 0.028 0.000 2.322 142 I HA 0.094 4.265 4.170 0.002 0.000 0.292 142 I C 1.047 177.166 176.117 0.003 0.000 1.060 142 I CA -0.218 61.046 61.300 -0.059 0.000 1.309 142 I CB 0.637 38.578 38.000 -0.099 0.000 1.415 142 I HN 0.379 nan 8.210 nan 0.000 0.492 143 T N 0.468 115.019 114.554 -0.006 0.000 2.881 143 T HA 0.184 4.535 4.350 0.002 0.000 0.278 143 T C 1.123 175.817 174.700 -0.011 0.000 0.982 143 T CA -0.609 61.492 62.100 0.003 0.000 0.989 143 T CB 1.509 70.378 68.868 0.003 0.000 1.058 143 T HN 0.521 nan 8.240 nan 0.000 0.529 144 T N 1.030 115.581 114.554 -0.006 0.000 2.867 144 T HA 0.020 4.371 4.350 0.002 0.000 0.268 144 T C 2.255 176.960 174.700 0.010 0.000 1.057 144 T CA 1.245 63.339 62.100 -0.010 0.000 1.136 144 T CB -0.688 68.181 68.868 0.001 0.000 0.874 144 T HN 0.791 nan 8.240 nan 0.000 0.466 145 A N 1.386 124.215 122.820 0.014 0.000 1.968 145 A HA -0.030 4.291 4.320 0.002 0.000 0.217 145 A C 2.219 179.829 177.584 0.044 0.000 1.169 145 A CA 0.996 53.050 52.037 0.028 0.000 0.638 145 A CB -0.277 18.727 19.000 0.006 0.000 0.812 145 A HN 0.477 nan 8.150 nan 0.000 0.446 146 E N -0.638 119.573 120.200 0.020 0.000 2.047 146 E HA -0.165 4.186 4.350 0.002 0.000 0.191 146 E C 1.934 178.603 176.600 0.114 0.000 0.987 146 E CA 1.157 57.583 56.400 0.044 0.000 0.799 146 E CB -0.251 29.449 29.700 -0.001 0.000 0.752 146 E HN 0.469 nan 8.360 nan 0.000 0.449 147 L N 1.236 122.478 121.223 0.031 0.000 2.027 147 L HA -0.080 4.261 4.340 0.002 0.000 0.206 147 L C 2.258 179.108 176.870 -0.033 0.000 1.074 147 L CA 1.966 56.781 54.840 -0.041 0.000 0.745 147 L CB -0.844 41.072 42.059 -0.237 0.000 0.898 147 L HN 0.007 nan 8.230 nan 0.000 0.433 148 A N -1.181 121.660 122.820 0.035 0.000 1.940 148 A HA -0.331 3.990 4.320 0.002 0.000 0.219 148 A C 2.259 179.960 177.584 0.195 0.000 1.176 148 A CA 1.936 54.067 52.037 0.157 0.000 0.631 148 A CB -1.102 18.027 19.000 0.215 0.000 0.814 148 A HN 0.776 nan 8.150 nan 0.000 0.446 149 H N -0.174 118.930 119.070 0.057 0.000 2.267 149 H HA -0.115 4.443 4.556 0.003 0.000 0.297 149 H C 1.743 177.072 175.328 0.003 0.000 1.080 149 H CA 2.429 58.499 56.048 0.037 0.000 1.278 149 H CB -0.486 29.278 29.762 0.004 0.000 1.365 149 H HN 0.090 nan 8.280 nan 0.000 0.489 150 V N 0.761 120.573 119.914 -0.170 0.000 2.392 150 V HA -0.237 3.885 4.120 0.002 0.000 0.249 150 V C 2.707 178.678 176.094 -0.205 0.000 1.059 150 V CA 1.924 64.058 62.300 -0.276 0.000 1.051 150 V CB -0.588 31.135 31.823 -0.167 0.000 0.658 150 V HN 0.435 nan 8.190 nan 0.000 0.455 151 L N -2.160 118.941 121.223 -0.204 0.000 2.270 151 L HA 0.047 4.388 4.340 0.002 0.000 0.210 151 L C 2.003 178.598 176.870 -0.457 0.000 1.104 151 L CA 1.186 55.798 54.840 -0.379 0.000 0.804 151 L CB -0.200 41.466 42.059 -0.655 0.000 0.937 151 L HN 0.290 nan 8.230 nan 0.000 0.450 152 F N -1.522 118.388 119.950 -0.066 0.000 2.712 152 F HA 0.163 4.690 4.527 0.000 0.000 0.297 152 F C 1.350 177.110 175.800 -0.067 0.000 1.114 152 F CA -0.899 57.070 58.000 -0.052 0.000 1.305 152 F CB -0.304 38.676 39.000 -0.032 0.000 1.086 152 F HN -0.019 nan 8.300 nan 0.000 0.599 160 I N 0.028 120.594 120.570 -0.008 0.000 2.634 160 I HA 0.509 4.680 4.170 0.002 0.000 0.284 160 I C 0.797 176.869 176.117 -0.074 0.000 1.124 160 I CA -0.051 61.217 61.300 -0.054 0.000 1.417 160 I CB 0.949 38.955 38.000 0.009 0.000 1.396 160 I HN 0.321 nan 8.210 nan 0.000 0.571 161 T N 1.356 115.829 114.554 -0.135 0.000 2.884 161 T HA 0.301 4.652 4.350 0.002 0.000 0.277 161 T C 0.734 175.379 174.700 -0.092 0.000 0.976 161 T CA -0.520 61.517 62.100 -0.106 0.000 0.956 161 T CB 1.457 70.252 68.868 -0.122 0.000 1.113 161 T HN 0.732 nan 8.240 nan 0.000 0.554 162 E N -0.384 119.777 120.200 -0.066 0.000 2.285 162 E HA -0.016 4.336 4.350 0.002 0.000 0.194 162 E C 2.113 178.681 176.600 -0.052 0.000 0.997 162 E CA 0.400 56.772 56.400 -0.045 0.000 0.845 162 E CB -0.023 29.659 29.700 -0.030 0.000 0.782 162 E HN 0.686 nan 8.360 nan 0.000 0.491 163 R N 0.901 121.354 120.500 -0.077 0.000 2.075 163 R HA -0.068 4.274 4.340 0.002 0.000 0.226 163 R C 1.683 177.918 176.300 -0.107 0.000 1.114 163 R CA 1.618 57.673 56.100 -0.076 0.000 0.972 163 R CB -0.187 30.067 30.300 -0.077 0.000 0.869 163 R HN -0.060 nan 8.270 nan 0.000 0.437 164 D N 0.128 120.395 120.400 -0.222 0.000 2.133 164 D HA -0.185 4.456 4.640 0.002 0.000 0.192 164 D C 1.902 178.180 176.300 -0.038 0.000 1.001 164 D CA 1.875 55.652 54.000 -0.372 0.000 0.844 164 D CB -0.309 40.064 40.800 -0.711 0.000 0.944 164 D HN 0.153 nan 8.370 nan 0.000 0.447 165 V N 1.566 121.470 119.914 -0.017 0.000 2.343 165 V HA -0.212 3.909 4.120 0.002 0.000 0.247 165 V C 2.261 178.380 176.094 0.042 0.000 1.051 165 V CA 1.613 63.939 62.300 0.044 0.000 1.036 165 V CB -0.551 31.284 31.823 0.020 0.000 0.654 165 V HN 0.297 nan 8.190 nan 0.000 0.451 166 N N -0.195 118.515 118.700 0.018 0.000 2.188 166 N HA -0.204 4.537 4.740 0.002 0.000 0.184 166 N C 1.943 177.472 175.510 0.033 0.000 1.018 166 N CA 1.351 54.413 53.050 0.019 0.000 0.858 166 N CB 0.044 38.535 38.487 0.006 0.000 0.989 166 N HN 0.605 nan 8.380 nan 0.000 0.426 167 Q N 0.163 119.993 119.800 0.049 0.000 2.124 167 Q HA -0.090 4.251 4.340 0.002 0.000 0.202 167 Q C 2.231 178.272 176.000 0.069 0.000 0.977 167 Q CA 1.224 57.070 55.803 0.071 0.000 0.850 167 Q CB 0.105 28.913 28.738 0.116 0.000 0.901 167 Q HN 0.225 nan 8.270 nan 0.000 0.429 168 V N 1.396 121.366 119.914 0.093 0.000 2.358 168 V HA -0.279 3.842 4.120 0.002 0.000 0.246 168 V C 2.303 178.394 176.094 -0.005 0.000 1.047 168 V CA 1.970 64.285 62.300 0.025 0.000 1.035 168 V CB -0.541 31.299 31.823 0.028 0.000 0.658 168 V HN 0.350 nan 8.190 nan 0.000 0.452 169 K N 0.314 120.722 120.400 0.014 0.000 2.103 169 K HA -0.235 4.086 4.320 0.002 0.000 0.207 169 K C 2.168 178.775 176.600 0.011 0.000 1.048 169 K CA 1.654 57.946 56.287 0.009 0.000 0.930 169 K CB -0.117 32.391 32.500 0.014 0.000 0.716 169 K HN 0.415 nan 8.250 nan 0.000 0.444 170 K N 0.267 120.677 120.400 0.016 0.000 2.057 170 K HA -0.107 4.215 4.320 0.002 0.000 0.206 170 K C 2.201 178.810 176.600 0.015 0.000 1.050 170 K CA 1.197 57.495 56.287 0.019 0.000 0.935 170 K CB -0.187 32.328 32.500 0.025 0.000 0.715 170 K HN 0.271 nan 8.250 nan 0.000 0.439 171 M N 2.097 121.701 119.600 0.006 0.000 2.213 171 M HA -0.124 4.358 4.480 0.002 0.000 0.263 171 M C 2.015 178.320 176.300 0.009 0.000 1.062 171 M CA 1.609 56.908 55.300 -0.001 0.000 1.105 171 M CB -0.338 32.245 32.600 -0.028 0.000 1.385 171 M HN 0.198 nan 8.290 nan 0.000 0.417 172 I N -1.643 118.929 120.570 0.003 0.000 3.111 172 I HA -0.138 4.033 4.170 0.002 0.000 0.272 172 I C 1.809 177.943 176.117 0.029 0.000 1.268 172 I CA 0.432 61.747 61.300 0.025 0.000 1.467 172 I CB -0.422 37.587 38.000 0.016 0.000 1.087 172 I HN 0.100 nan 8.210 nan 0.000 0.467 173 R N 1.707 122.220 120.500 0.021 0.000 2.119 173 R HA -0.215 4.126 4.340 0.002 0.000 0.246 173 R C 2.370 178.680 176.300 0.017 0.000 1.146 173 R CA 2.111 58.223 56.100 0.021 0.000 0.962 173 R CB -1.429 28.883 30.300 0.020 0.000 0.863 173 R HN 0.742 nan 8.270 nan 0.000 0.442 174 E N 0.948 121.156 120.200 0.014 0.000 2.150 174 E HA -0.066 4.285 4.350 0.002 0.000 0.193 174 E C 2.060 178.653 176.600 -0.012 0.000 0.985 174 E CA 1.551 57.953 56.400 0.003 0.000 0.814 174 E CB -0.482 29.220 29.700 0.003 0.000 0.752 174 E HN 0.365 nan 8.360 nan 0.000 0.466 175 V N -1.707 118.203 119.914 -0.007 0.000 3.644 175 V HA 0.194 4.315 4.120 0.002 0.000 0.267 175 V C 0.996 177.086 176.094 -0.007 0.000 1.277 175 V CA 0.602 62.883 62.300 -0.031 0.000 1.096 175 V CB 0.327 32.125 31.823 -0.041 0.000 0.828 175 V HN 0.254 nan 8.190 nan 0.000 0.446 176 D N 1.477 121.890 120.400 0.022 0.000 2.508 176 D HA 0.161 4.802 4.640 0.002 0.000 0.224 176 D C 1.260 177.584 176.300 0.039 0.000 1.171 176 D CA 0.236 54.260 54.000 0.040 0.000 1.006 176 D CB 0.565 41.392 40.800 0.045 0.000 1.073 176 D HN 0.358 nan 8.370 nan 0.000 0.513 177 K N 1.269 121.695 120.400 0.044 0.000 2.057 177 K HA -0.158 4.163 4.320 0.002 0.000 0.207 177 K C 1.470 178.113 176.600 0.070 0.000 1.049 177 K CA 1.241 57.564 56.287 0.060 0.000 0.931 177 K CB 0.000 32.558 32.500 0.096 0.000 0.714 177 K HN 0.353 nan 8.250 nan 0.000 0.440 178 N N -0.229 118.521 118.700 0.083 0.000 2.398 178 N HA 0.003 4.744 4.740 0.002 0.000 0.188 178 N C 0.815 176.355 175.510 0.050 0.000 1.122 178 N CA 0.910 53.999 53.050 0.066 0.000 0.866 178 N CB 0.465 38.995 38.487 0.071 0.000 0.970 178 N HN 0.232 nan 8.380 nan 0.000 0.462 179 G N 1.445 110.273 108.800 0.047 0.000 2.153 179 G HA2 -0.311 3.651 3.960 0.002 0.000 0.252 179 G HA3 -0.311 3.651 3.960 0.002 0.000 0.252 179 G C 0.196 175.118 174.900 0.036 0.000 0.994 179 G CA 0.529 45.651 45.100 0.037 0.000 0.698 179 G HN 0.650 nan 8.290 nan 0.000 0.521 180 D N -0.620 119.806 120.400 0.044 0.000 2.339 180 D HA 0.368 5.009 4.640 0.002 0.000 0.217 180 D C 1.818 178.142 176.300 0.040 0.000 1.050 180 D CA 0.522 54.547 54.000 0.042 0.000 0.856 180 D CB -0.538 40.292 40.800 0.049 0.000 0.922 180 D HN 1.509 nan 8.370 nan 0.000 0.518 181 G N 0.018 108.841 108.800 0.039 0.000 2.184 181 G HA2 -0.302 3.659 3.960 0.002 0.000 0.264 181 G HA3 -0.302 3.659 3.960 0.002 0.000 0.264 181 G C 0.148 175.071 174.900 0.038 0.000 0.975 181 G CA 0.483 45.603 45.100 0.033 0.000 0.642 181 G HN 0.518 nan 8.290 nan 0.000 0.536 182 K N -0.610 119.822 120.400 0.054 0.000 2.443 182 K HA 0.720 5.041 4.320 0.002 0.000 0.251 182 K C -0.373 176.286 176.600 0.099 0.000 0.972 182 K CA -1.075 55.252 56.287 0.067 0.000 0.833 182 K CB 2.061 34.605 32.500 0.073 0.000 1.317 182 K HN 0.095 nan 8.250 nan 0.000 0.441 183 I N 3.058 123.704 120.570 0.126 0.000 2.330 183 I HA 0.095 4.266 4.170 0.002 0.000 0.286 183 I C -0.163 176.127 176.117 0.288 0.000 1.025 183 I CA -0.733 60.681 61.300 0.189 0.000 1.197 183 I CB 0.793 38.928 38.000 0.226 0.000 1.358 183 I HN 0.680 nan 8.210 nan 0.000 0.467 184 D N 4.711 125.265 120.400 0.256 0.000 2.433 184 D HA 0.019 4.660 4.640 0.002 0.000 0.255 184 D C 0.881 177.290 176.300 0.181 0.000 1.226 184 D CA -0.431 53.744 54.000 0.293 0.000 1.015 184 D CB 0.724 41.655 40.800 0.218 0.000 1.091 184 D HN 0.388 nan 8.370 nan 0.000 0.527 185 F N -0.167 119.618 119.950 -0.275 0.000 2.134 185 F HA -0.156 4.372 4.527 0.002 0.000 0.299 185 F C 2.094 177.730 175.800 -0.273 0.000 1.097 185 F CA 1.264 58.789 58.000 -0.792 0.000 1.264 185 F CB -0.529 37.825 39.000 -1.077 0.000 1.001 185 F HN 0.488 nan 8.300 nan 0.000 0.479 186 Y N 1.432 121.612 120.300 -0.200 0.000 2.114 186 Y HA -0.271 4.281 4.550 0.003 0.000 0.282 186 Y C 2.201 177.969 175.900 -0.219 0.000 1.165 186 Y CA 2.411 60.392 58.100 -0.198 0.000 1.148 186 Y CB -0.816 37.619 38.460 -0.042 0.000 0.972 186 Y HN 0.275 nan 8.280 nan 0.000 0.504 187 E N -0.799 119.220 120.200 -0.302 0.000 2.106 187 E HA -0.182 4.169 4.350 0.002 0.000 0.192 187 E C 1.955 178.379 176.600 -0.293 0.000 0.984 187 E CA 1.269 57.469 56.400 -0.334 0.000 0.806 187 E CB -0.467 29.199 29.700 -0.056 0.000 0.750 187 E HN 0.561 nan 8.360 nan 0.000 0.458 188 F N 1.052 120.789 119.950 -0.355 0.000 2.146 188 F HA -0.185 4.343 4.527 0.001 0.000 0.298 188 F C 2.525 178.017 175.800 -0.513 0.000 1.096 188 F CA 1.434 59.226 58.000 -0.346 0.000 1.275 188 F CB -0.289 38.645 39.000 -0.111 0.000 1.008 188 F HN -0.102 nan 8.300 nan 0.000 0.480 189 S N -0.004 115.281 115.700 -0.692 0.000 2.348 189 S HA -0.195 4.277 4.470 0.002 0.000 0.221 189 S C 2.079 176.342 174.600 -0.561 0.000 1.033 189 S CA 1.507 59.270 58.200 -0.728 0.000 1.010 189 S CB -0.488 62.174 63.200 -0.897 0.000 0.891 189 S HN 0.442 nan 8.310 nan 0.000 0.442 190 E N 0.982 120.843 120.200 -0.565 0.000 2.097 190 E HA -0.206 4.145 4.350 0.002 0.000 0.196 190 E C 2.016 178.374 176.600 -0.404 0.000 1.000 190 E CA 1.397 57.517 56.400 -0.466 0.000 0.804 190 E CB -0.545 28.825 29.700 -0.551 0.000 0.740 190 E HN 0.660 nan 8.360 nan 0.000 0.454 191 M N -0.419 118.901 119.600 -0.467 0.000 2.099 191 M HA -0.165 4.316 4.480 0.002 0.000 0.262 191 M C 1.919 177.918 176.300 -0.501 0.000 1.067 191 M CA 1.308 56.334 55.300 -0.457 0.000 1.124 191 M CB 0.043 32.328 32.600 -0.524 0.000 1.353 191 M HN 0.015 nan 8.290 nan 0.000 0.410 192 M N 0.523 119.740 119.600 -0.639 0.000 2.099 192 M HA -0.121 4.360 4.480 0.002 0.000 0.262 192 M C 1.701 177.797 176.300 -0.341 0.000 1.067 192 M CA 1.702 56.675 55.300 -0.545 0.000 1.124 192 M CB -1.250 30.973 32.600 -0.628 0.000 1.353 192 M HN 0.225 nan 8.290 nan 0.000 0.410 193 K N 0.490 120.707 120.400 -0.304 0.000 2.589 193 K HA 0.132 4.454 4.320 0.002 0.000 0.192 193 K C 0.259 176.753 176.600 -0.178 0.000 1.029 193 K CA -0.107 56.058 56.287 -0.203 0.000 1.031 193 K CB -0.253 32.144 32.500 -0.172 0.000 0.821 193 K HN 0.283 nan 8.250 nan 0.000 0.502 194 L N 0.447 121.545 121.223 -0.209 0.000 3.739 194 L HA -0.341 4.000 4.340 0.002 0.000 0.442 194 L C 0.253 177.037 176.870 -0.143 0.000 1.241 194 L CA 1.166 55.902 54.840 -0.173 0.000 0.819 194 L CB -2.310 39.667 42.059 -0.137 0.000 1.679 194 L HN 0.709 nan 8.230 nan 0.000 0.889 195 T N 0.000 114.455 114.554 -0.165 0.000 3.816 195 T HA 0.000 4.351 4.350 0.002 0.000 0.228 195 T CA 0.000 62.022 62.100 -0.130 0.000 1.349 195 T CB 0.000 68.814 68.868 -0.090 0.000 0.612 195 T HN 0.000 nan 8.240 nan 0.000 0.658