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 2lis_1_A DATA FIRST_RESID 4 DATA SEQUENCE HYVEPKFLNK AFEVALKVQI IAGFDRGLVK WLRVHGRTLS TVQKKALYFV DATA SEQUENCE NRRYMQTHWA NYMLWINKKI DALGRTPVVG DYTRLGAEIG RRIDMAYFYD DATA SEQUENCE FLKDKNMIPK YLPYMEEINR MRPADVPVKY M 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.255 175.328 -0.122 0.000 0.993 4 H CA 0.000 56.003 56.048 -0.076 0.000 1.023 4 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 5 Y N 1.118 121.480 120.300 0.103 0.000 2.379 5 Y HA 0.341 4.891 4.550 -0.000 0.000 0.337 5 Y C 0.470 176.403 175.900 0.056 0.000 1.238 5 Y CA -0.190 57.945 58.100 0.059 0.000 1.405 5 Y CB 0.824 39.307 38.460 0.039 0.000 1.310 5 Y HN 0.314 nan 8.280 nan 0.000 0.569 6 V N 3.549 123.581 119.914 0.198 0.000 2.398 6 V HA 0.214 4.333 4.120 -0.000 0.000 0.286 6 V C -0.339 175.811 176.094 0.092 0.000 1.026 6 V CA -1.117 61.246 62.300 0.104 0.000 0.868 6 V CB 1.320 33.177 31.823 0.056 0.000 0.982 6 V HN 0.580 nan 8.190 nan 0.000 0.443 7 E N 6.149 126.377 120.200 0.047 0.000 2.223 7 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 7 E C -2.061 174.533 176.600 -0.011 0.000 1.046 7 E CA -1.791 54.620 56.400 0.019 0.000 0.857 7 E CB 0.678 30.372 29.700 -0.010 0.000 1.055 7 E HN 0.508 nan 8.360 nan 0.000 0.409 8 P HA 0.159 nan 4.420 nan 0.000 0.274 8 P C -0.476 176.772 177.300 -0.086 0.000 1.231 8 P CA -0.287 62.812 63.100 -0.001 0.000 0.790 8 P CB 1.166 32.905 31.700 0.065 0.000 0.951 9 K N 0.754 121.085 120.400 -0.115 0.000 2.098 9 K HA 0.287 4.607 4.320 -0.000 0.000 0.261 9 K C 0.593 177.149 176.600 -0.073 0.000 0.987 9 K CA -0.515 55.631 56.287 -0.235 0.000 0.916 9 K CB 0.476 32.862 32.500 -0.190 0.000 1.039 9 K HN 0.249 nan 8.250 nan 0.000 0.455 10 F N 0.847 120.660 119.950 -0.229 0.000 2.710 10 F HA 0.147 4.673 4.527 -0.000 0.000 0.298 10 F C 0.356 175.930 175.800 -0.377 0.000 1.137 10 F CA -0.095 57.708 58.000 -0.328 0.000 1.444 10 F CB -0.239 38.480 39.000 -0.468 0.000 1.111 10 F HN 0.238 nan 8.300 nan 0.000 0.580 11 L N -0.402 120.703 121.223 -0.196 0.000 2.513 11 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 11 L C -0.478 176.319 176.870 -0.122 0.000 0.945 11 L CA -0.726 54.064 54.840 -0.085 0.000 0.848 11 L CB 1.351 43.422 42.059 0.020 0.000 1.334 11 L HN -0.171 nan 8.230 nan 0.000 0.407 12 N N 2.589 121.140 118.700 -0.248 0.000 2.356 12 N HA -0.073 4.667 4.740 -0.000 0.000 0.252 12 N C 0.575 175.897 175.510 -0.313 0.000 1.241 12 N CA 0.066 52.834 53.050 -0.471 0.000 0.861 12 N CB 1.176 38.969 38.487 -1.158 0.000 1.075 12 N HN 0.514 nan 8.380 nan 0.000 0.461 13 K N 3.246 123.517 120.400 -0.215 0.000 2.074 13 K HA -0.145 4.174 4.320 -0.000 0.000 0.209 13 K C 1.704 178.262 176.600 -0.071 0.000 1.048 13 K CA 1.770 57.996 56.287 -0.100 0.000 0.926 13 K CB -0.593 31.857 32.500 -0.084 0.000 0.713 13 K HN 0.659 nan 8.250 nan 0.000 0.444 14 A N -0.286 122.451 122.820 -0.139 0.000 1.972 14 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 14 A C 1.938 179.613 177.584 0.152 0.000 1.169 14 A CA 1.326 53.359 52.037 -0.007 0.000 0.635 14 A CB -0.675 18.323 19.000 -0.004 0.000 0.810 14 A HN 0.295 nan 8.150 nan 0.000 0.446 15 F N -0.031 119.842 119.950 -0.127 0.000 2.128 15 F HA -0.047 4.480 4.527 -0.000 0.000 0.295 15 F C 2.293 178.019 175.800 -0.122 0.000 1.100 15 F CA 0.761 58.567 58.000 -0.324 0.000 1.260 15 F CB -1.254 37.210 39.000 -0.893 0.000 1.009 15 F HN 0.461 nan 8.300 nan 0.000 0.476 16 E N 0.702 121.018 120.200 0.194 0.000 2.058 16 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 16 E C 2.265 179.024 176.600 0.266 0.000 0.997 16 E CA 1.734 58.337 56.400 0.339 0.000 0.801 16 E CB -0.094 29.788 29.700 0.305 0.000 0.746 16 E HN 0.158 nan 8.360 nan 0.000 0.450 17 V N 1.267 121.276 119.914 0.159 0.000 2.295 17 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 17 V C 2.509 178.694 176.094 0.151 0.000 1.049 17 V CA 1.855 64.227 62.300 0.121 0.000 1.024 17 V CB -0.864 31.006 31.823 0.077 0.000 0.648 17 V HN 0.469 nan 8.190 nan 0.000 0.447 18 A N -0.208 122.720 122.820 0.181 0.000 1.908 18 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 18 A C 2.222 179.927 177.584 0.202 0.000 1.181 18 A CA 1.970 54.118 52.037 0.185 0.000 0.627 18 A CB -0.579 18.552 19.000 0.219 0.000 0.818 18 A HN 0.506 nan 8.150 nan 0.000 0.445 19 L N -0.753 120.638 121.223 0.280 0.000 2.012 19 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 19 L C 2.651 179.683 176.870 0.271 0.000 1.073 19 L CA 2.011 57.034 54.840 0.304 0.000 0.748 19 L CB -0.482 41.835 42.059 0.430 0.000 0.891 19 L HN 0.364 nan 8.230 nan 0.000 0.431 20 K N -0.506 120.067 120.400 0.288 0.000 2.057 20 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 20 K C 2.056 178.709 176.600 0.089 0.000 1.050 20 K CA 1.066 57.462 56.287 0.182 0.000 0.935 20 K CB -0.258 32.289 32.500 0.079 0.000 0.715 20 K HN 0.082 nan 8.250 nan 0.000 0.439 21 V N 1.849 121.817 119.914 0.090 0.000 2.287 21 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 21 V C 2.381 178.501 176.094 0.044 0.000 1.053 21 V CA 1.706 64.044 62.300 0.064 0.000 1.027 21 V CB -0.380 31.486 31.823 0.071 0.000 0.646 21 V HN 0.341 nan 8.190 nan 0.000 0.447 22 Q N -0.794 119.036 119.800 0.050 0.000 2.137 22 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 22 Q C 2.205 178.172 176.000 -0.055 0.000 0.960 22 Q CA 1.425 57.240 55.803 0.021 0.000 0.847 22 Q CB -0.232 28.532 28.738 0.043 0.000 0.915 22 Q HN 0.602 nan 8.270 nan 0.000 0.448 23 I N 0.375 120.881 120.570 -0.107 0.000 2.163 23 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 23 I C 2.224 178.026 176.117 -0.524 0.000 1.081 23 I CA 0.988 62.062 61.300 -0.377 0.000 1.353 23 I CB -0.276 37.517 38.000 -0.344 0.000 1.054 23 I HN 0.090 nan 8.210 nan 0.000 0.407 24 I N 0.791 121.216 120.570 -0.241 0.000 2.226 24 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 24 I C 2.783 178.912 176.117 0.020 0.000 1.100 24 I CA 1.370 62.617 61.300 -0.089 0.000 1.374 24 I CB -0.487 37.531 38.000 0.031 0.000 1.057 24 I HN 0.191 nan 8.210 nan 0.000 0.413 25 A N 0.838 123.670 122.820 0.020 0.000 1.902 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 25 A C 2.434 180.071 177.584 0.089 0.000 1.181 25 A CA 1.955 54.033 52.037 0.069 0.000 0.623 25 A CB -1.393 17.641 19.000 0.056 0.000 0.818 25 A HN 0.467 nan 8.150 nan 0.000 0.443 26 G N -1.246 107.586 108.800 0.053 0.000 2.402 26 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 26 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 26 G C 1.319 176.376 174.900 0.262 0.000 1.162 26 G CA 0.942 46.111 45.100 0.116 0.000 0.777 26 G HN 0.359 nan 8.290 nan 0.000 0.539 27 F N 1.915 121.895 119.950 0.050 0.000 2.134 27 F HA -0.000 4.526 4.527 -0.000 0.000 0.299 27 F C 2.357 178.197 175.800 0.066 0.000 1.097 27 F CA 0.705 58.734 58.000 0.047 0.000 1.264 27 F CB -0.857 38.177 39.000 0.058 0.000 1.001 27 F HN 0.118 nan 8.300 nan 0.000 0.479 28 D N -0.263 120.303 120.400 0.277 0.000 2.144 28 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 28 D C 2.441 178.838 176.300 0.162 0.000 0.984 28 D CA 0.873 54.991 54.000 0.196 0.000 0.834 28 D CB -0.328 40.653 40.800 0.302 0.000 0.955 28 D HN 0.190 nan 8.370 nan 0.000 0.465 29 R N 0.109 120.707 120.500 0.164 0.000 2.105 29 R HA -0.068 4.271 4.340 -0.000 0.000 0.239 29 R C 2.321 178.702 176.300 0.135 0.000 1.135 29 R CA 1.322 57.503 56.100 0.136 0.000 0.967 29 R CB -0.479 29.890 30.300 0.114 0.000 0.861 29 R HN 0.187 nan 8.270 nan 0.000 0.442 30 G N 0.942 109.834 108.800 0.153 0.000 2.403 30 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.216 30 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.216 30 G C 1.315 176.355 174.900 0.232 0.000 1.154 30 G CA 0.128 45.330 45.100 0.170 0.000 0.784 30 G HN 0.164 nan 8.290 nan 0.000 0.538 31 L N 0.982 122.301 121.223 0.160 0.000 2.046 31 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 31 L C 2.887 179.785 176.870 0.047 0.000 1.077 31 L CA 1.373 56.177 54.840 -0.061 0.000 0.747 31 L CB -0.567 41.194 42.059 -0.498 0.000 0.896 31 L HN 0.077 nan 8.230 nan 0.000 0.432 32 V N -0.129 119.835 119.914 0.083 0.000 2.287 32 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 32 V C 2.595 178.764 176.094 0.126 0.000 1.053 32 V CA 2.203 64.574 62.300 0.120 0.000 1.027 32 V CB -0.687 31.214 31.823 0.130 0.000 0.646 32 V HN 0.482 nan 8.190 nan 0.000 0.447 33 K N -1.531 118.957 120.400 0.146 0.000 2.097 33 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 33 K C 1.955 178.661 176.600 0.178 0.000 1.049 33 K CA 1.940 58.308 56.287 0.135 0.000 0.933 33 K CB -0.281 32.300 32.500 0.135 0.000 0.717 33 K HN 0.639 nan 8.250 nan 0.000 0.442 34 W N 1.537 122.875 121.300 0.064 0.000 2.409 34 W HA -0.067 4.593 4.660 -0.000 0.000 0.299 34 W C 1.413 177.980 176.519 0.080 0.000 1.203 34 W CA 0.954 58.369 57.345 0.117 0.000 1.298 34 W CB -0.039 29.542 29.460 0.202 0.000 1.127 34 W HN -0.100 nan 8.180 nan 0.000 0.528 35 L N 0.666 122.013 121.223 0.206 0.000 2.201 35 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 35 L C 2.522 179.346 176.870 -0.077 0.000 1.105 35 L CA 1.049 55.909 54.840 0.033 0.000 0.775 35 L CB -0.770 41.347 42.059 0.097 0.000 0.913 35 L HN -0.088 nan 8.230 nan 0.000 0.440 36 R N 0.132 120.602 120.500 -0.050 0.000 2.127 36 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 36 R C 1.877 178.069 176.300 -0.180 0.000 1.134 36 R CA 1.677 57.728 56.100 -0.081 0.000 0.975 36 R CB -0.567 29.708 30.300 -0.042 0.000 0.865 36 R HN 0.168 nan 8.270 nan 0.000 0.447 37 V N -0.780 118.944 119.914 -0.317 0.000 2.379 37 V HA -0.083 4.036 4.120 -0.000 0.000 0.243 37 V C 1.682 177.385 176.094 -0.653 0.000 1.035 37 V CA 1.609 63.586 62.300 -0.538 0.000 1.035 37 V CB -0.447 30.912 31.823 -0.772 0.000 0.673 37 V HN 0.425 nan 8.190 nan 0.000 0.457 38 H N -0.304 118.462 119.070 -0.507 0.000 2.705 38 H HA 0.259 4.815 4.556 -0.000 0.000 0.269 38 H C 2.254 177.376 175.328 -0.344 0.000 0.998 38 H CA 0.757 56.474 56.048 -0.552 0.000 1.193 38 H CB 0.243 29.329 29.762 -1.126 0.000 1.485 38 H HN 0.439 nan 8.280 nan 0.000 0.521 39 G N 1.124 109.834 108.800 -0.152 0.000 2.450 39 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 39 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 39 G C 1.825 176.695 174.900 -0.050 0.000 1.130 39 G CA 0.122 45.184 45.100 -0.064 0.000 0.760 39 G HN 0.281 nan 8.290 nan 0.000 0.557 40 R N -0.098 120.363 120.500 -0.066 0.000 2.280 40 R HA -0.015 4.325 4.340 -0.000 0.000 0.207 40 R C 2.429 178.704 176.300 -0.040 0.000 1.043 40 R CA 1.352 57.422 56.100 -0.049 0.000 1.006 40 R CB -0.054 30.212 30.300 -0.056 0.000 0.885 40 R HN 0.510 nan 8.270 nan 0.000 0.467 41 T N -2.689 111.839 114.554 -0.043 0.000 3.086 41 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 41 T C 0.595 175.282 174.700 -0.021 0.000 1.074 41 T CA -0.078 62.004 62.100 -0.030 0.000 0.988 41 T CB 0.191 69.043 68.868 -0.026 0.000 0.988 41 T HN -0.077 nan 8.240 nan 0.000 0.530 42 L N 2.222 123.435 121.223 -0.017 0.000 2.342 42 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 42 L C 0.516 177.379 176.870 -0.012 0.000 1.008 42 L CA -1.200 53.637 54.840 -0.005 0.000 0.818 42 L CB 2.187 44.259 42.059 0.021 0.000 1.296 42 L HN 0.229 nan 8.230 nan 0.000 0.427 43 S N -0.033 115.657 115.700 -0.016 0.000 2.624 43 S HA 0.132 4.602 4.470 -0.000 0.000 0.263 43 S C 0.997 175.578 174.600 -0.032 0.000 1.287 43 S CA -0.301 57.886 58.200 -0.021 0.000 0.990 43 S CB 1.303 64.491 63.200 -0.020 0.000 0.950 43 S HN 0.649 nan 8.310 nan 0.000 0.561 44 T N 1.081 115.616 114.554 -0.033 0.000 2.720 44 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 44 T C 1.894 176.534 174.700 -0.099 0.000 1.037 44 T CA 1.870 63.942 62.100 -0.047 0.000 1.144 44 T CB -0.832 68.017 68.868 -0.032 0.000 0.864 44 T HN 0.801 nan 8.240 nan 0.000 0.444 45 V N 0.095 119.948 119.914 -0.101 0.000 2.548 45 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 45 V C 2.182 178.118 176.094 -0.264 0.000 1.055 45 V CA 1.314 63.495 62.300 -0.198 0.000 1.065 45 V CB -0.972 30.825 31.823 -0.043 0.000 0.681 45 V HN 0.411 nan 8.190 nan 0.000 0.462 46 Q N 0.584 120.305 119.800 -0.130 0.000 2.084 46 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 46 Q C 2.375 178.309 176.000 -0.111 0.000 0.978 46 Q CA 1.981 57.724 55.803 -0.099 0.000 0.844 46 Q CB -0.236 28.477 28.738 -0.043 0.000 0.898 46 Q HN 0.676 nan 8.270 nan 0.000 0.426 47 K N 0.772 121.123 120.400 -0.082 0.000 2.057 47 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 47 K C 1.993 178.595 176.600 0.004 0.000 1.049 47 K CA 1.083 57.359 56.287 -0.020 0.000 0.931 47 K CB -0.015 32.510 32.500 0.043 0.000 0.714 47 K HN 0.080 nan 8.250 nan 0.000 0.440 48 K N 0.631 120.928 120.400 -0.171 0.000 2.097 48 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 48 K C 2.241 178.688 176.600 -0.256 0.000 1.049 48 K CA 1.186 57.307 56.287 -0.276 0.000 0.933 48 K CB -0.158 31.941 32.500 -0.669 0.000 0.717 48 K HN 0.126 nan 8.250 nan 0.000 0.442 49 A N 1.509 124.102 122.820 -0.378 0.000 1.940 49 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 49 A C 2.103 179.751 177.584 0.106 0.000 1.176 49 A CA 1.309 53.347 52.037 0.002 0.000 0.631 49 A CB -0.639 18.366 19.000 0.007 0.000 0.814 49 A HN 0.165 nan 8.150 nan 0.000 0.446 50 L N -2.368 118.823 121.223 -0.053 0.000 2.093 50 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 50 L C 2.534 179.312 176.870 -0.153 0.000 1.085 50 L CA 1.260 55.988 54.840 -0.186 0.000 0.755 50 L CB -0.657 41.141 42.059 -0.435 0.000 0.904 50 L HN 0.441 nan 8.230 nan 0.000 0.435 51 Y N -0.806 119.471 120.300 -0.037 0.000 2.181 51 Y HA -0.316 4.234 4.550 -0.000 0.000 0.288 51 Y C 2.436 178.408 175.900 0.120 0.000 1.146 51 Y CA 1.963 60.086 58.100 0.038 0.000 1.164 51 Y CB -0.519 37.967 38.460 0.042 0.000 0.982 51 Y HN 0.106 nan 8.280 nan 0.000 0.515 52 F N -0.211 119.862 119.950 0.206 0.000 2.102 52 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 52 F C 2.126 178.035 175.800 0.183 0.000 1.105 52 F CA 1.239 59.352 58.000 0.188 0.000 1.239 52 F CB -0.884 38.225 39.000 0.181 0.000 0.991 52 F HN -0.190 nan 8.300 nan 0.000 0.474 53 V N 1.346 121.183 119.914 -0.128 0.000 2.324 53 V HA -0.386 3.734 4.120 -0.000 0.000 0.250 53 V C 2.284 178.369 176.094 -0.016 0.000 1.060 53 V CA 2.267 64.474 62.300 -0.155 0.000 1.042 53 V CB -0.956 30.837 31.823 -0.049 0.000 0.650 53 V HN 0.395 nan 8.190 nan 0.000 0.450 54 N N 0.168 118.913 118.700 0.076 0.000 2.069 54 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 54 N C 1.989 177.710 175.510 0.351 0.000 1.031 54 N CA 1.632 54.846 53.050 0.275 0.000 0.852 54 N CB -0.366 38.303 38.487 0.302 0.000 1.018 54 N HN 0.481 nan 8.380 nan 0.000 0.423 55 R N 0.074 120.666 120.500 0.152 0.000 2.075 55 R HA 0.012 4.352 4.340 -0.000 0.000 0.232 55 R C 2.174 178.516 176.300 0.070 0.000 1.126 55 R CA 0.966 57.139 56.100 0.122 0.000 0.963 55 R CB -0.134 30.225 30.300 0.099 0.000 0.858 55 R HN 0.054 nan 8.270 nan 0.000 0.435 56 R N 0.010 120.414 120.500 -0.161 0.000 2.115 56 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 56 R C 1.782 178.154 176.300 0.120 0.000 1.111 56 R CA 1.387 57.422 56.100 -0.108 0.000 0.976 56 R CB -0.738 29.299 30.300 -0.437 0.000 0.870 56 R HN 0.288 nan 8.270 nan 0.000 0.445 57 Y N 0.170 120.547 120.300 0.128 0.000 2.145 57 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 57 Y C 2.278 178.428 175.900 0.418 0.000 1.145 57 Y CA 2.410 60.681 58.100 0.285 0.000 1.148 57 Y CB -0.245 38.345 38.460 0.215 0.000 0.981 57 Y HN 0.115 nan 8.280 nan 0.000 0.507 58 M N -0.118 119.866 119.600 0.639 0.000 2.080 58 M HA -0.334 4.146 4.480 -0.000 0.000 0.260 58 M C 2.015 178.525 176.300 0.350 0.000 1.068 58 M CA 2.131 57.774 55.300 0.572 0.000 1.109 58 M CB -0.212 32.637 32.600 0.414 0.000 1.342 58 M HN 0.398 nan 8.290 nan 0.000 0.405 59 Q N -0.613 119.303 119.800 0.194 0.000 2.084 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 59 Q C 1.907 177.933 176.000 0.043 0.000 0.978 59 Q CA 2.350 58.197 55.803 0.073 0.000 0.844 59 Q CB -0.367 28.385 28.738 0.023 0.000 0.898 59 Q HN 0.726 nan 8.270 nan 0.000 0.426 60 T N -3.217 111.327 114.554 -0.016 0.000 3.067 60 T HA -0.054 4.296 4.350 -0.000 0.000 0.261 60 T C 0.922 175.375 174.700 -0.412 0.000 1.110 60 T CA 0.863 62.856 62.100 -0.178 0.000 1.113 60 T CB -0.085 68.651 68.868 -0.221 0.000 0.917 60 T HN 0.289 nan 8.240 nan 0.000 0.499 61 H N -1.339 117.543 119.070 -0.313 0.000 2.586 61 H HA 0.320 4.876 4.556 -0.000 0.000 0.273 61 H C 1.468 176.431 175.328 -0.608 0.000 0.997 61 H CA -0.552 55.136 56.048 -0.599 0.000 1.177 61 H CB -0.109 29.081 29.762 -0.954 0.000 1.471 61 H HN 0.370 nan 8.280 nan 0.000 0.538 62 W N 1.783 122.908 121.300 -0.291 0.000 2.317 62 W HA -0.295 4.365 4.660 -0.000 0.000 0.318 62 W C 1.987 178.461 176.519 -0.075 0.000 1.227 62 W CA 2.076 59.354 57.345 -0.112 0.000 1.269 62 W CB -0.276 29.128 29.460 -0.093 0.000 1.155 62 W HN 0.301 nan 8.180 nan 0.000 0.484 63 A N 0.926 123.741 122.820 -0.007 0.000 1.933 63 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 63 A C 1.635 179.169 177.584 -0.083 0.000 1.175 63 A CA 2.068 54.079 52.037 -0.042 0.000 0.628 63 A CB -1.256 17.756 19.000 0.021 0.000 0.814 63 A HN 0.585 nan 8.150 nan 0.000 0.444 64 N N -1.208 117.405 118.700 -0.145 0.000 2.120 64 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 64 N C 1.484 177.028 175.510 0.057 0.000 1.024 64 N CA 1.734 54.735 53.050 -0.081 0.000 0.852 64 N CB -0.393 38.013 38.487 -0.136 0.000 1.003 64 N HN 0.546 nan 8.380 nan 0.000 0.424 65 Y N 0.636 120.920 120.300 -0.026 0.000 2.200 65 Y HA -0.001 4.549 4.550 -0.000 0.000 0.290 65 Y C 2.212 178.093 175.900 -0.032 0.000 1.137 65 Y CA 0.505 58.586 58.100 -0.031 0.000 1.163 65 Y CB -0.554 37.842 38.460 -0.106 0.000 0.988 65 Y HN 0.076 nan 8.280 nan 0.000 0.518 66 M N -0.457 119.104 119.600 -0.065 0.000 2.149 66 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 66 M C 2.260 178.602 176.300 0.070 0.000 1.064 66 M CA 1.283 56.552 55.300 -0.052 0.000 1.102 66 M CB -1.421 31.120 32.600 -0.098 0.000 1.369 66 M HN 0.316 nan 8.290 nan 0.000 0.408 67 L N -2.089 119.189 121.223 0.092 0.000 2.012 67 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 67 L C 2.444 179.399 176.870 0.143 0.000 1.073 67 L CA 1.499 56.401 54.840 0.102 0.000 0.748 67 L CB -0.683 41.434 42.059 0.097 0.000 0.891 67 L HN 0.401 nan 8.230 nan 0.000 0.431 68 W N 0.853 122.159 121.300 0.011 0.000 2.379 68 W HA -0.149 4.511 4.660 -0.000 0.000 0.307 68 W C 2.276 178.781 176.519 -0.024 0.000 1.200 68 W CA 1.272 58.619 57.345 0.003 0.000 1.297 68 W CB -0.137 29.340 29.460 0.028 0.000 1.140 68 W HN -0.038 nan 8.180 nan 0.000 0.507 69 I N 1.289 121.928 120.570 0.115 0.000 2.208 69 I HA -0.406 3.764 4.170 -0.000 0.000 0.245 69 I C 2.072 178.079 176.117 -0.183 0.000 1.097 69 I CA 1.634 62.865 61.300 -0.115 0.000 1.363 69 I CB -0.737 37.303 38.000 0.067 0.000 1.051 69 I HN 0.042 nan 8.210 nan 0.000 0.413 70 N N 0.533 119.195 118.700 -0.063 0.000 2.244 70 N HA -0.141 4.598 4.740 -0.000 0.000 0.183 70 N C 1.795 177.233 175.510 -0.119 0.000 1.016 70 N CA 0.950 53.970 53.050 -0.051 0.000 0.866 70 N CB -0.189 38.307 38.487 0.015 0.000 0.980 70 N HN 0.176 nan 8.380 nan 0.000 0.430 71 K N 1.389 121.693 120.400 -0.161 0.000 2.097 71 K HA 0.026 4.345 4.320 -0.000 0.000 0.205 71 K C 1.771 178.213 176.600 -0.263 0.000 1.050 71 K CA 0.809 56.985 56.287 -0.184 0.000 0.938 71 K CB -0.094 32.302 32.500 -0.174 0.000 0.718 71 K HN 0.103 nan 8.250 nan 0.000 0.442 72 K N 0.661 120.810 120.400 -0.418 0.000 2.057 72 K HA -0.013 4.307 4.320 -0.000 0.000 0.206 72 K C 2.050 178.457 176.600 -0.322 0.000 1.050 72 K CA 0.703 56.721 56.287 -0.447 0.000 0.935 72 K CB -0.297 31.793 32.500 -0.683 0.000 0.715 72 K HN 0.084 nan 8.250 nan 0.000 0.439 73 I N 2.015 122.406 120.570 -0.299 0.000 2.226 73 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 73 I C 1.574 177.599 176.117 -0.154 0.000 1.100 73 I CA 1.396 62.551 61.300 -0.242 0.000 1.374 73 I CB -1.038 36.838 38.000 -0.208 0.000 1.057 73 I HN 0.116 nan 8.210 nan 0.000 0.413 74 D N 1.015 121.339 120.400 -0.127 0.000 2.218 74 D HA -0.074 4.565 4.640 -0.000 0.000 0.204 74 D C 2.034 178.279 176.300 -0.092 0.000 0.976 74 D CA 1.177 55.125 54.000 -0.086 0.000 0.853 74 D CB 0.102 40.859 40.800 -0.071 0.000 0.939 74 D HN 0.306 nan 8.370 nan 0.000 0.481 75 A N -0.042 122.705 122.820 -0.122 0.000 2.238 75 A HA 0.075 4.395 4.320 -0.000 0.000 0.208 75 A C 2.131 179.654 177.584 -0.103 0.000 1.177 75 A CA 0.037 52.008 52.037 -0.109 0.000 0.804 75 A CB -0.364 18.557 19.000 -0.131 0.000 0.823 75 A HN 0.182 nan 8.150 nan 0.000 0.482 76 L N -1.233 119.923 121.223 -0.112 0.000 2.156 76 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 76 L C 1.906 178.733 176.870 -0.071 0.000 1.095 76 L CA 0.941 55.719 54.840 -0.103 0.000 0.770 76 L CB -0.353 41.634 42.059 -0.120 0.000 0.914 76 L HN 0.577 nan 8.230 nan 0.000 0.439 77 G N 1.074 109.839 108.800 -0.059 0.000 2.147 77 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.244 77 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.244 77 G C 0.203 175.084 174.900 -0.032 0.000 1.005 77 G CA 0.543 45.619 45.100 -0.041 0.000 0.713 77 G HN 0.577 nan 8.290 nan 0.000 0.515 78 R N -2.527 117.953 120.500 -0.034 0.000 2.728 78 R HA 0.600 4.940 4.340 -0.000 0.000 0.274 78 R C -0.415 175.876 176.300 -0.016 0.000 1.032 78 R CA -0.532 55.556 56.100 -0.020 0.000 0.866 78 R CB -0.149 30.138 30.300 -0.022 0.000 1.263 78 R HN 0.088 nan 8.270 nan 0.000 0.475 79 T N 3.461 118.018 114.554 0.006 0.000 2.905 79 T HA 0.131 4.480 4.350 -0.000 0.000 0.299 79 T C -1.872 172.836 174.700 0.013 0.000 1.024 79 T CA -0.179 61.939 62.100 0.030 0.000 1.151 79 T CB 0.114 69.014 68.868 0.054 0.000 0.987 79 T HN 0.415 nan 8.240 nan 0.000 0.535 80 P HA 0.435 nan 4.420 nan 0.000 0.276 80 P C -0.641 176.634 177.300 -0.042 0.000 1.244 80 P CA -0.517 62.540 63.100 -0.071 0.000 0.801 80 P CB 0.890 32.526 31.700 -0.108 0.000 1.006 81 V N -0.992 118.845 119.914 -0.128 0.000 3.158 81 V HA 0.306 4.426 4.120 -0.000 0.000 0.311 81 V C 1.287 177.281 176.094 -0.166 0.000 1.181 81 V CA -0.678 61.592 62.300 -0.050 0.000 1.054 81 V CB 1.035 32.884 31.823 0.043 0.000 1.085 81 V HN 0.308 nan 8.190 nan 0.000 0.446 82 V N 1.778 121.737 119.914 0.075 0.000 2.392 82 V HA -0.062 4.058 4.120 -0.000 0.000 0.249 82 V C 2.360 178.514 176.094 0.100 0.000 1.059 82 V CA 2.979 65.373 62.300 0.157 0.000 1.051 82 V CB -0.620 31.392 31.823 0.315 0.000 0.658 82 V HN 1.273 nan 8.190 nan 0.000 0.455 83 G N -0.845 107.985 108.800 0.050 0.000 2.462 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 83 G C 1.265 176.149 174.900 -0.028 0.000 1.121 83 G CA 0.935 46.048 45.100 0.023 0.000 0.758 83 G HN 0.581 nan 8.290 nan 0.000 0.559 84 D N -0.013 120.322 120.400 -0.107 0.000 2.117 84 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 84 D C 2.052 178.178 176.300 -0.291 0.000 0.982 84 D CA 0.879 54.733 54.000 -0.244 0.000 0.828 84 D CB -0.233 40.324 40.800 -0.406 0.000 0.967 84 D HN 0.451 nan 8.370 nan 0.000 0.464 85 Y N 1.269 121.479 120.300 -0.151 0.000 2.263 85 Y HA -0.107 4.442 4.550 -0.000 0.000 0.292 85 Y C 2.746 178.649 175.900 0.005 0.000 1.130 85 Y CA 0.994 59.054 58.100 -0.067 0.000 1.179 85 Y CB -0.626 37.802 38.460 -0.053 0.000 0.998 85 Y HN -0.097 nan 8.280 nan 0.000 0.532 86 T N 0.031 114.669 114.554 0.141 0.000 2.684 86 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 86 T C 2.004 176.738 174.700 0.057 0.000 1.036 86 T CA 1.768 63.927 62.100 0.098 0.000 1.148 86 T CB -0.258 68.658 68.868 0.080 0.000 0.863 86 T HN 0.284 nan 8.240 nan 0.000 0.436 87 R N 0.481 120.992 120.500 0.018 0.000 2.073 87 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 87 R C 2.418 178.733 176.300 0.026 0.000 1.134 87 R CA 1.216 57.320 56.100 0.007 0.000 0.952 87 R CB -0.402 29.881 30.300 -0.028 0.000 0.850 87 R HN 0.364 nan 8.270 nan 0.000 0.433 88 L N -0.385 120.842 121.223 0.008 0.000 2.056 88 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 88 L C 2.600 179.556 176.870 0.144 0.000 1.078 88 L CA 1.320 56.213 54.840 0.089 0.000 0.749 88 L CB -0.658 41.384 42.059 -0.028 0.000 0.901 88 L HN 0.450 nan 8.230 nan 0.000 0.433 89 G N -0.422 108.438 108.800 0.100 0.000 2.422 89 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 89 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 89 G C 1.770 176.675 174.900 0.008 0.000 1.146 89 G CA 0.765 45.901 45.100 0.060 0.000 0.769 89 G HN 0.455 nan 8.290 nan 0.000 0.547 90 A N 0.690 123.529 122.820 0.030 0.000 1.933 90 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 90 A C 2.128 179.719 177.584 0.012 0.000 1.175 90 A CA 2.004 54.052 52.037 0.018 0.000 0.628 90 A CB -0.416 18.602 19.000 0.031 0.000 0.814 90 A HN 0.501 nan 8.150 nan 0.000 0.444 91 E N -0.041 120.180 120.200 0.036 0.000 2.051 91 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 91 E C 1.844 178.401 176.600 -0.071 0.000 0.991 91 E CA 1.371 57.790 56.400 0.031 0.000 0.799 91 E CB -0.257 29.534 29.700 0.152 0.000 0.748 91 E HN 0.655 nan 8.360 nan 0.000 0.449 92 I N 0.815 121.296 120.570 -0.148 0.000 2.163 92 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 92 I C 2.575 178.626 176.117 -0.109 0.000 1.085 92 I CA 1.250 62.367 61.300 -0.305 0.000 1.347 92 I CB -0.624 37.066 38.000 -0.517 0.000 1.044 92 I HN 0.277 nan 8.210 nan 0.000 0.408 93 G N 0.392 109.138 108.800 -0.091 0.000 2.450 93 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.220 93 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.220 93 G C 1.832 176.816 174.900 0.139 0.000 1.130 93 G CA 0.774 45.872 45.100 -0.004 0.000 0.760 93 G HN 0.327 nan 8.290 nan 0.000 0.557 94 R N -0.135 120.397 120.500 0.052 0.000 2.156 94 R HA 0.172 4.512 4.340 -0.000 0.000 0.207 94 R C 2.556 178.860 176.300 0.006 0.000 1.040 94 R CA 0.157 56.282 56.100 0.041 0.000 1.013 94 R CB -0.060 30.253 30.300 0.023 0.000 0.931 94 R HN 0.233 nan 8.270 nan 0.000 0.465 95 R N 0.078 120.556 120.500 -0.036 0.000 2.161 95 R HA 0.133 4.472 4.340 -0.000 0.000 0.213 95 R C 0.198 176.433 176.300 -0.107 0.000 1.055 95 R CA 0.204 56.254 56.100 -0.084 0.000 0.996 95 R CB 0.223 30.438 30.300 -0.142 0.000 0.901 95 R HN 0.102 nan 8.270 nan 0.000 0.456 96 I N 2.357 122.877 120.570 -0.084 0.000 2.436 96 I HA -0.026 4.144 4.170 -0.000 0.000 0.289 96 I C 0.026 175.980 176.117 -0.272 0.000 1.083 96 I CA -0.394 60.794 61.300 -0.188 0.000 1.372 96 I CB 0.444 38.316 38.000 -0.214 0.000 1.408 96 I HN -0.087 nan 8.210 nan 0.000 0.516 97 D N 7.344 127.584 120.400 -0.267 0.000 2.558 97 D HA 0.118 4.758 4.640 -0.000 0.000 0.221 97 D C 1.195 177.279 176.300 -0.359 0.000 1.143 97 D CA -0.234 53.624 54.000 -0.237 0.000 1.010 97 D CB 0.584 41.287 40.800 -0.161 0.000 1.068 97 D HN 0.252 nan 8.370 nan 0.000 0.511 98 M N 1.277 120.541 119.600 -0.560 0.000 2.279 98 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 98 M C 1.962 177.517 176.300 -1.242 0.000 1.062 98 M CA 0.581 55.317 55.300 -0.941 0.000 1.099 98 M CB -0.973 30.966 32.600 -1.101 0.000 1.394 98 M HN 0.435 nan 8.290 nan 0.000 0.426 99 A N -0.771 121.568 122.820 -0.803 0.000 2.024 99 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 99 A C 2.080 179.476 177.584 -0.312 0.000 1.164 99 A CA 1.353 53.055 52.037 -0.559 0.000 0.643 99 A CB -1.116 17.889 19.000 0.010 0.000 0.806 99 A HN 0.528 nan 8.150 nan 0.000 0.451 100 Y N -1.123 118.998 120.300 -0.298 0.000 2.207 100 Y HA -0.217 4.332 4.550 -0.000 0.000 0.287 100 Y C 1.972 177.824 175.900 -0.080 0.000 1.156 100 Y CA 2.006 60.022 58.100 -0.141 0.000 1.182 100 Y CB -0.378 37.995 38.460 -0.145 0.000 0.979 100 Y HN 0.358 nan 8.280 nan 0.000 0.521 101 F N -0.449 119.282 119.950 -0.364 0.000 2.163 101 F HA -0.157 4.370 4.527 -0.000 0.000 0.297 101 F C 1.758 177.393 175.800 -0.275 0.000 1.094 101 F CA 1.123 58.929 58.000 -0.323 0.000 1.290 101 F CB -1.194 37.571 39.000 -0.392 0.000 1.017 101 F HN 0.069 nan 8.300 nan 0.000 0.483 102 Y N 0.597 120.604 120.300 -0.487 0.000 2.165 102 Y HA -0.222 4.327 4.550 -0.000 0.000 0.286 102 Y C 2.487 178.070 175.900 -0.528 0.000 1.155 102 Y CA 1.122 58.683 58.100 -0.898 0.000 1.164 102 Y CB -1.585 35.719 38.460 -1.927 0.000 0.978 102 Y HN 0.058 nan 8.280 nan 0.000 0.513 103 D N -0.547 119.778 120.400 -0.124 0.000 2.117 103 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 103 D C 2.123 178.436 176.300 0.022 0.000 0.987 103 D CA 1.175 55.231 54.000 0.094 0.000 0.829 103 D CB -0.779 40.080 40.800 0.097 0.000 0.961 103 D HN 0.320 nan 8.370 nan 0.000 0.460 104 F N 1.446 121.312 119.950 -0.140 0.000 2.069 104 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 104 F C 2.140 177.910 175.800 -0.051 0.000 1.113 104 F CA 1.314 59.260 58.000 -0.091 0.000 1.214 104 F CB -0.455 38.512 39.000 -0.055 0.000 0.978 104 F HN -0.108 nan 8.300 nan 0.000 0.474 105 L N 0.339 121.457 121.223 -0.174 0.000 2.042 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 105 L C 2.632 179.354 176.870 -0.245 0.000 1.076 105 L CA 1.998 56.656 54.840 -0.303 0.000 0.749 105 L CB -0.846 41.056 42.059 -0.261 0.000 0.893 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 K N 0.080 120.408 120.400 -0.120 0.000 2.007 106 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 106 K C 1.683 178.222 176.600 -0.101 0.000 1.047 106 K CA 1.702 57.965 56.287 -0.039 0.000 0.937 106 K CB 0.025 32.597 32.500 0.120 0.000 0.718 106 K HN 0.180 nan 8.250 nan 0.000 0.438 107 D N 0.569 120.899 120.400 -0.116 0.000 2.178 107 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 107 D C 1.235 177.441 176.300 -0.158 0.000 0.974 107 D CA 1.045 54.981 54.000 -0.106 0.000 0.841 107 D CB 0.120 40.880 40.800 -0.066 0.000 0.953 107 D HN 0.055 nan 8.370 nan 0.000 0.478 108 K N 0.339 120.558 120.400 -0.301 0.000 2.387 108 K HA 0.147 4.466 4.320 -0.000 0.000 0.198 108 K C -0.458 175.993 176.600 -0.249 0.000 1.022 108 K CA -0.294 55.801 56.287 -0.320 0.000 1.128 108 K CB -0.565 31.582 32.500 -0.588 0.000 0.853 108 K HN 0.113 nan 8.250 nan 0.000 0.523 109 N N 0.212 118.792 118.700 -0.199 0.000 2.738 109 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 109 N C -0.250 175.184 175.510 -0.127 0.000 1.047 109 N CA 0.391 53.365 53.050 -0.126 0.000 0.707 109 N CB -0.400 38.038 38.487 -0.082 0.000 0.937 109 N HN 0.044 nan 8.380 nan 0.000 0.545 110 M N -0.288 119.203 119.600 -0.181 0.000 2.416 110 M HA 0.279 4.758 4.480 -0.000 0.000 0.337 110 M C 0.137 176.392 176.300 -0.074 0.000 1.074 110 M CA -0.207 55.016 55.300 -0.130 0.000 0.968 110 M CB 0.055 32.527 32.600 -0.214 0.000 1.472 110 M HN 0.182 nan 8.290 nan 0.000 0.539 111 I N 3.133 123.655 120.570 -0.080 0.000 2.668 111 I HA 0.015 4.185 4.170 -0.000 0.000 0.285 111 I C -1.689 174.430 176.117 0.004 0.000 1.168 111 I CA -1.244 60.024 61.300 -0.054 0.000 1.424 111 I CB 0.020 37.987 38.000 -0.056 0.000 1.377 111 I HN -0.064 nan 8.210 nan 0.000 0.560 112 P HA 0.010 nan 4.420 nan 0.000 0.266 112 P C -0.636 176.710 177.300 0.077 0.000 1.195 112 P CA -0.275 62.880 63.100 0.090 0.000 0.768 112 P CB 0.334 32.132 31.700 0.162 0.000 0.838 113 K N 2.224 122.664 120.400 0.067 0.000 2.484 113 K HA 0.012 4.332 4.320 -0.000 0.000 0.280 113 K C -0.291 176.357 176.600 0.079 0.000 1.013 113 K CA 0.230 56.556 56.287 0.064 0.000 1.029 113 K CB -0.550 31.977 32.500 0.045 0.000 0.902 113 K HN 0.403 nan 8.250 nan 0.000 0.481 114 Y N 3.995 124.249 120.300 -0.077 0.000 2.359 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 114 Y C -0.128 175.679 175.900 -0.154 0.000 1.058 114 Y CA -0.406 57.609 58.100 -0.141 0.000 1.244 114 Y CB 0.384 38.786 38.460 -0.096 0.000 1.187 114 Y HN 0.406 nan 8.280 nan 0.000 0.510 115 L N 7.991 128.883 121.223 -0.551 0.000 2.301 115 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 115 L C -1.603 174.917 176.870 -0.582 0.000 1.016 115 L CA -2.283 52.298 54.840 -0.431 0.000 0.821 115 L CB 2.058 43.975 42.059 -0.235 0.000 1.346 115 L HN 0.377 nan 8.230 nan 0.000 0.429 116 P HA -0.235 nan 4.420 nan 0.000 0.216 116 P C 1.299 178.460 177.300 -0.232 0.000 1.153 116 P CA 1.563 64.514 63.100 -0.248 0.000 0.858 116 P CB -0.051 31.588 31.700 -0.101 0.000 0.789 117 Y N -1.575 118.582 120.300 -0.239 0.000 2.274 117 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 117 Y C 2.038 177.797 175.900 -0.235 0.000 1.145 117 Y CA 1.050 59.039 58.100 -0.183 0.000 1.203 117 Y CB -1.524 36.854 38.460 -0.135 0.000 0.984 117 Y HN -0.131 nan 8.280 nan 0.000 0.533 118 M N 0.410 119.328 119.600 -1.136 0.000 2.132 118 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 118 M C 2.209 178.264 176.300 -0.408 0.000 1.065 118 M CA 2.128 56.746 55.300 -1.138 0.000 1.122 118 M CB -0.326 31.329 32.600 -1.576 0.000 1.365 118 M HN 0.313 nan 8.290 nan 0.000 0.411 119 E N 1.059 120.933 120.200 -0.544 0.000 2.110 119 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 119 E C 1.773 178.342 176.600 -0.050 0.000 0.988 119 E CA 1.631 57.919 56.400 -0.187 0.000 0.804 119 E CB -0.121 29.413 29.700 -0.275 0.000 0.745 119 E HN 0.511 nan 8.360 nan 0.000 0.458 120 E N -0.053 120.105 120.200 -0.070 0.000 2.077 120 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 120 E C 2.105 178.741 176.600 0.061 0.000 0.989 120 E CA 1.521 57.925 56.400 0.006 0.000 0.800 120 E CB -0.199 29.513 29.700 0.020 0.000 0.746 120 E HN 0.423 nan 8.360 nan 0.000 0.452 121 I N 1.312 121.946 120.570 0.106 0.000 2.226 121 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 121 I C 2.191 178.413 176.117 0.175 0.000 1.100 121 I CA 0.726 62.136 61.300 0.182 0.000 1.374 121 I CB -0.310 37.891 38.000 0.334 0.000 1.057 121 I HN 0.139 nan 8.210 nan 0.000 0.413 122 N N 0.694 119.509 118.700 0.192 0.000 2.223 122 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 122 N C 1.822 177.389 175.510 0.095 0.000 1.016 122 N CA 0.989 54.144 53.050 0.174 0.000 0.863 122 N CB -0.156 38.461 38.487 0.217 0.000 0.983 122 N HN 0.273 nan 8.380 nan 0.000 0.429 123 R N -0.009 120.535 120.500 0.074 0.000 2.240 123 R HA 0.158 4.498 4.340 -0.000 0.000 0.203 123 R C 0.627 176.950 176.300 0.038 0.000 1.011 123 R CA 0.007 56.132 56.100 0.042 0.000 1.007 123 R CB -0.068 30.250 30.300 0.030 0.000 0.911 123 R HN 0.301 nan 8.270 nan 0.000 0.468 124 M N 1.300 120.930 119.600 0.049 0.000 2.250 124 M HA 0.023 4.503 4.480 -0.000 0.000 0.325 124 M C 0.410 176.732 176.300 0.037 0.000 1.084 124 M CA 0.600 55.924 55.300 0.040 0.000 1.161 124 M CB 0.382 33.011 32.600 0.048 0.000 1.481 124 M HN -0.168 nan 8.290 nan 0.000 0.449 125 R N 2.552 123.068 120.500 0.027 0.000 2.570 125 R HA 0.014 4.354 4.340 -0.000 0.000 0.277 125 R C -1.722 174.597 176.300 0.032 0.000 1.039 125 R CA -1.192 54.924 56.100 0.027 0.000 1.065 125 R CB -0.312 30.001 30.300 0.021 0.000 0.964 125 R HN 0.403 nan 8.270 nan 0.000 0.428 126 P HA -0.279 nan 4.420 nan 0.000 0.217 126 P C 0.947 178.263 177.300 0.025 0.000 1.151 126 P CA 1.825 64.949 63.100 0.041 0.000 0.849 126 P CB 0.108 31.838 31.700 0.050 0.000 0.787 127 A N -0.452 122.384 122.820 0.026 0.000 2.024 127 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 127 A C 1.717 179.299 177.584 -0.002 0.000 1.164 127 A CA 2.042 54.091 52.037 0.020 0.000 0.643 127 A CB -1.086 17.928 19.000 0.024 0.000 0.806 127 A HN 0.143 nan 8.150 nan 0.000 0.451 128 D N -0.879 119.519 120.400 -0.003 0.000 2.349 128 D HA 0.171 4.811 4.640 -0.000 0.000 0.214 128 D C 0.075 176.359 176.300 -0.026 0.000 1.063 128 D CA 0.005 53.997 54.000 -0.014 0.000 0.847 128 D CB 0.198 40.997 40.800 -0.002 0.000 0.933 128 D HN 0.138 nan 8.370 nan 0.000 0.513 129 V N 4.110 124.007 119.914 -0.028 0.000 2.529 129 V HA 0.060 4.180 4.120 -0.000 0.000 0.292 129 V C -1.938 174.092 176.094 -0.107 0.000 1.028 129 V CA -0.855 61.425 62.300 -0.034 0.000 1.074 129 V CB 0.679 32.494 31.823 -0.012 0.000 0.958 129 V HN -0.001 nan 8.190 nan 0.000 0.481 130 P HA 0.314 nan 4.420 nan 0.000 0.276 130 P C -0.768 176.374 177.300 -0.264 0.000 1.230 130 P CA 0.022 63.033 63.100 -0.149 0.000 0.776 130 P CB 1.224 32.876 31.700 -0.081 0.000 0.888 131 V N -0.012 119.651 119.914 -0.419 0.000 2.914 131 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 131 V C -0.556 175.231 176.094 -0.511 0.000 1.084 131 V CA -1.153 60.727 62.300 -0.701 0.000 0.963 131 V CB 2.373 33.210 31.823 -1.642 0.000 1.025 131 V HN 0.446 nan 8.190 nan 0.000 0.432 132 K N 2.162 122.317 120.400 -0.407 0.000 2.345 132 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 132 K C -1.792 174.783 176.600 -0.043 0.000 0.934 132 K CA -0.681 55.526 56.287 -0.132 0.000 0.801 132 K CB 1.667 34.157 32.500 -0.016 0.000 1.137 132 K HN 0.782 nan 8.250 nan 0.000 0.424 133 Y N 3.674 124.157 120.300 0.305 0.000 2.304 133 Y HA 0.320 4.869 4.550 -0.000 0.000 0.328 133 Y C 0.453 176.488 175.900 0.224 0.000 1.123 133 Y CA -0.480 57.842 58.100 0.370 0.000 1.218 133 Y CB 1.048 39.779 38.460 0.453 0.000 1.207 133 Y HN 0.403 nan 8.280 nan 0.000 0.495 134 M N 0.000 119.765 119.600 0.276 0.000 2.572 134 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 134 M CA 0.000 55.387 55.300 0.145 0.000 0.988 134 M CB 0.000 32.657 32.600 0.095 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411