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 2i39_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMRTLLIRY ILWRNDNDQT YYNDDFKKLM LLDELVDDGD VCTLIKNMRM DATA SEQUENCE TLSDGPLLDR LNQPVNNIED AKRMIAISAK VARDIGERSE IRWEESFTIL DATA SEQUENCE FRMIETYFDD LMIDLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.550 174.600 -0.084 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.215 63.200 0.026 0.000 0.593 0 H N 1.432 120.381 119.070 -0.201 0.000 2.556 0 H HA 0.335 4.891 4.556 -0.001 0.000 0.268 0 H C 1.890 177.034 175.328 -0.306 0.000 0.996 0 H CA 0.649 56.570 56.048 -0.212 0.000 1.157 0 H CB -0.019 29.648 29.762 -0.158 0.000 1.355 0 H HN 0.227 nan 8.280 nan 0.000 0.597 1 M N 1.009 120.343 119.600 -0.443 0.000 2.159 1 M HA -0.130 4.350 4.480 -0.001 0.000 0.263 1 M C 2.394 178.197 176.300 -0.829 0.000 1.063 1 M CA 1.241 56.110 55.300 -0.718 0.000 1.110 1 M CB -0.738 31.222 32.600 -1.066 0.000 1.374 1 M HN 0.464 nan 8.290 nan 0.000 0.411 2 R N 0.232 120.163 120.500 -0.949 0.000 2.097 2 R HA -0.182 4.158 4.340 -0.001 0.000 0.236 2 R C 2.193 178.230 176.300 -0.439 0.000 1.135 2 R CA 2.710 58.309 56.100 -0.834 0.000 0.934 2 R CB -0.457 29.494 30.300 -0.581 0.000 0.846 2 R HN 0.512 nan 8.270 nan 0.000 0.431 3 T N -0.414 113.956 114.554 -0.307 0.000 2.867 3 T HA -0.120 4.230 4.350 -0.001 0.000 0.268 3 T C 2.023 176.624 174.700 -0.165 0.000 1.057 3 T CA 1.047 63.039 62.100 -0.179 0.000 1.136 3 T CB -0.385 68.408 68.868 -0.126 0.000 0.874 3 T HN 0.252 nan 8.240 nan 0.000 0.466 4 L N 0.365 121.423 121.223 -0.275 0.000 1.994 4 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 4 L C 2.640 179.512 176.870 0.004 0.000 1.071 4 L CA 1.609 56.338 54.840 -0.184 0.000 0.745 4 L CB -0.401 41.426 42.059 -0.386 0.000 0.892 4 L HN 0.313 nan 8.230 nan 0.000 0.431 5 L N -0.422 120.784 121.223 -0.029 0.000 2.083 5 L HA -0.266 4.074 4.340 -0.001 0.000 0.209 5 L C 2.517 179.409 176.870 0.037 0.000 1.083 5 L CA 1.189 56.107 54.840 0.129 0.000 0.752 5 L CB -0.395 41.824 42.059 0.267 0.000 0.899 5 L HN 0.318 nan 8.230 nan 0.000 0.433 6 I N -0.466 120.033 120.570 -0.117 0.000 2.179 6 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 6 I C 2.776 178.803 176.117 -0.150 0.000 1.088 6 I CA 1.292 62.309 61.300 -0.472 0.000 1.357 6 I CB -0.301 37.443 38.000 -0.427 0.000 1.051 6 I HN 0.226 nan 8.210 nan 0.000 0.409 7 R N -0.360 120.143 120.500 0.005 0.000 2.092 7 R HA -0.206 4.134 4.340 -0.001 0.000 0.231 7 R C 2.382 178.757 176.300 0.125 0.000 1.119 7 R CA 1.490 57.674 56.100 0.139 0.000 0.970 7 R CB -0.591 29.846 30.300 0.228 0.000 0.864 7 R HN 0.347 nan 8.270 nan 0.000 0.440 8 Y N 1.789 122.025 120.300 -0.107 0.000 2.145 8 Y HA -0.162 4.388 4.550 -0.001 0.000 0.286 8 Y C 1.962 177.696 175.900 -0.277 0.000 1.145 8 Y CA 1.247 59.030 58.100 -0.527 0.000 1.148 8 Y CB -0.363 37.919 38.460 -0.296 0.000 0.981 8 Y HN -0.106 nan 8.280 nan 0.000 0.507 9 I N -0.327 120.043 120.570 -0.333 0.000 2.252 9 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 9 I C 2.359 178.190 176.117 -0.476 0.000 1.102 9 I CA 1.279 62.322 61.300 -0.428 0.000 1.385 9 I CB -0.477 37.468 38.000 -0.092 0.000 1.064 9 I HN 0.231 nan 8.210 nan 0.000 0.414 10 L N -0.675 120.374 121.223 -0.289 0.000 2.083 10 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 10 L C 2.494 179.226 176.870 -0.231 0.000 1.083 10 L CA 1.416 56.070 54.840 -0.309 0.000 0.752 10 L CB -0.678 41.327 42.059 -0.090 0.000 0.899 10 L HN 0.453 nan 8.230 nan 0.000 0.433 11 W N 1.366 122.466 121.300 -0.333 0.000 2.358 11 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 11 W C 2.614 178.931 176.519 -0.337 0.000 1.208 11 W CA 1.185 58.365 57.345 -0.275 0.000 1.274 11 W CB -0.137 29.144 29.460 -0.298 0.000 1.138 11 W HN -0.100 nan 8.180 nan 0.000 0.515 12 R N 0.725 120.783 120.500 -0.736 0.000 2.193 12 R HA -0.178 4.161 4.340 -0.001 0.000 0.229 12 R C 1.907 177.827 176.300 -0.633 0.000 1.110 12 R CA 1.857 57.422 56.100 -0.893 0.000 0.988 12 R CB -0.991 28.835 30.300 -0.790 0.000 0.871 12 R HN 0.360 nan 8.270 nan 0.000 0.458 13 N N -0.135 118.250 118.700 -0.524 0.000 2.290 13 N HA -0.113 4.627 4.740 -0.001 0.000 0.179 13 N C 0.508 175.859 175.510 -0.265 0.000 1.016 13 N CA 1.531 54.360 53.050 -0.369 0.000 0.871 13 N CB 0.155 38.388 38.487 -0.423 0.000 0.987 13 N HN 0.297 nan 8.380 nan 0.000 0.431 14 D N -1.971 118.270 120.400 -0.265 0.000 2.500 14 D HA 0.098 4.737 4.640 -0.001 0.000 0.217 14 D C -0.295 175.902 176.300 -0.172 0.000 1.159 14 D CA -0.149 53.753 54.000 -0.162 0.000 0.828 14 D CB -0.569 40.188 40.800 -0.070 0.000 1.039 14 D HN 0.078 nan 8.370 nan 0.000 0.512 15 N N 0.630 119.109 118.700 -0.368 0.000 2.708 15 N HA -0.210 4.530 4.740 -0.001 0.000 0.251 15 N C -0.927 174.656 175.510 0.121 0.000 1.123 15 N CA 1.348 54.199 53.050 -0.332 0.000 0.739 15 N CB -1.356 37.016 38.487 -0.192 0.000 1.113 15 N HN 0.490 nan 8.380 nan 0.000 0.561 16 D N 1.433 121.964 120.400 0.217 0.000 2.313 16 D HA 0.357 4.997 4.640 -0.001 0.000 0.239 16 D C -0.051 176.470 176.300 0.367 0.000 1.142 16 D CA -0.002 54.150 54.000 0.253 0.000 0.847 16 D CB 0.513 41.391 40.800 0.130 0.000 1.082 16 D HN 0.287 nan 8.370 nan 0.000 0.480 17 Q N 0.881 120.823 119.800 0.237 0.000 2.522 17 Q HA 0.423 4.763 4.340 -0.001 0.000 0.285 17 Q C -0.728 175.248 176.000 -0.040 0.000 0.982 17 Q CA -0.927 54.928 55.803 0.087 0.000 0.805 17 Q CB 1.064 29.801 28.738 -0.003 0.000 1.457 17 Q HN 0.152 nan 8.270 nan 0.000 0.394 18 T N -0.554 113.880 114.554 -0.201 0.000 3.034 18 T HA 0.225 4.574 4.350 -0.001 0.000 0.248 18 T C -0.546 173.769 174.700 -0.641 0.000 1.040 18 T CA 0.909 62.705 62.100 -0.506 0.000 1.107 18 T CB -0.005 68.366 68.868 -0.828 0.000 0.932 18 T HN 0.480 nan 8.240 nan 0.000 0.474 19 Y N -1.196 119.088 120.300 -0.027 0.000 2.669 19 Y HA 0.552 5.102 4.550 -0.001 0.000 0.335 19 Y C -0.511 175.367 175.900 -0.037 0.000 1.116 19 Y CA -2.619 55.474 58.100 -0.011 0.000 1.081 19 Y CB 0.437 38.883 38.460 -0.025 0.000 1.297 19 Y HN -0.022 nan 8.280 nan 0.000 0.484 20 Y N 2.477 122.828 120.300 0.085 0.000 2.712 20 Y HA 0.081 4.631 4.550 -0.001 0.000 0.333 20 Y C -0.152 175.670 175.900 -0.130 0.000 1.225 20 Y CA 0.057 58.142 58.100 -0.024 0.000 1.499 20 Y CB 0.305 38.760 38.460 -0.007 0.000 1.288 20 Y HN 0.588 nan 8.280 nan 0.000 0.575 21 N N 5.183 123.305 118.700 -0.964 0.000 2.569 21 N HA 0.078 4.817 4.740 -0.001 0.000 0.254 21 N C -0.125 174.736 175.510 -1.081 0.000 1.004 21 N CA -0.319 52.136 53.050 -0.991 0.000 0.904 21 N CB 0.892 38.620 38.487 -1.265 0.000 1.165 21 N HN 0.904 nan 8.380 nan 0.000 0.513 22 D N 1.953 121.813 120.400 -0.899 0.000 2.219 22 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 22 D C 0.685 176.858 176.300 -0.212 0.000 0.970 22 D CA 1.223 54.942 54.000 -0.469 0.000 0.851 22 D CB 0.525 41.265 40.800 -0.099 0.000 0.943 22 D HN 0.465 nan 8.370 nan 0.000 0.488 23 D N -0.584 119.677 120.400 -0.233 0.000 2.144 23 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 23 D C 1.752 178.062 176.300 0.017 0.000 0.978 23 D CA 0.555 54.531 54.000 -0.041 0.000 0.833 23 D CB -0.257 40.502 40.800 -0.068 0.000 0.961 23 D HN 0.277 nan 8.370 nan 0.000 0.470 24 F N 1.432 121.209 119.950 -0.287 0.000 2.171 24 F HA -0.050 4.477 4.527 -0.000 0.000 0.300 24 F C 2.313 178.028 175.800 -0.143 0.000 1.090 24 F CA 0.514 58.353 58.000 -0.267 0.000 1.293 24 F CB -0.815 37.887 39.000 -0.497 0.000 1.013 24 F HN -0.031 nan 8.300 nan 0.000 0.486 25 K N 0.824 121.253 120.400 0.047 0.000 2.026 25 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 25 K C 2.024 178.656 176.600 0.054 0.000 1.048 25 K CA 1.545 57.886 56.287 0.089 0.000 0.929 25 K CB -0.041 32.514 32.500 0.091 0.000 0.713 25 K HN 0.141 nan 8.250 nan 0.000 0.439 26 K N 0.470 120.872 120.400 0.003 0.000 2.097 26 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 26 K C 2.133 178.672 176.600 -0.101 0.000 1.049 26 K CA 1.257 57.517 56.287 -0.045 0.000 0.933 26 K CB -0.090 32.365 32.500 -0.074 0.000 0.717 26 K HN 0.158 nan 8.250 nan 0.000 0.442 27 L N 0.502 121.613 121.223 -0.187 0.000 2.141 27 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 27 L C 2.368 179.132 176.870 -0.177 0.000 1.094 27 L CA 0.947 55.570 54.840 -0.361 0.000 0.763 27 L CB -0.232 41.228 42.059 -0.998 0.000 0.908 27 L HN 0.250 nan 8.230 nan 0.000 0.437 28 M N -0.748 118.852 119.600 -0.000 0.000 2.374 28 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 28 M C 2.061 178.419 176.300 0.096 0.000 1.067 28 M CA 1.303 56.705 55.300 0.170 0.000 1.103 28 M CB -0.180 32.572 32.600 0.254 0.000 1.402 28 M HN 0.274 nan 8.290 nan 0.000 0.444 29 L N -0.411 120.838 121.223 0.043 0.000 2.265 29 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 29 L C 2.043 178.927 176.870 0.024 0.000 1.117 29 L CA 0.444 55.302 54.840 0.030 0.000 0.782 29 L CB -0.531 41.530 42.059 0.004 0.000 0.914 29 L HN 0.275 nan 8.230 nan 0.000 0.441 30 L N -0.334 120.902 121.223 0.021 0.000 2.362 30 L HA -0.177 4.163 4.340 -0.001 0.000 0.219 30 L C 1.883 178.781 176.870 0.047 0.000 1.134 30 L CA 1.408 56.264 54.840 0.027 0.000 0.807 30 L CB -0.815 41.260 42.059 0.027 0.000 0.927 30 L HN 0.175 nan 8.230 nan 0.000 0.447 31 D N -0.402 120.037 120.400 0.065 0.000 2.190 31 D HA -0.245 4.395 4.640 -0.001 0.000 0.200 31 D C 2.072 178.394 176.300 0.038 0.000 0.992 31 D CA 0.947 54.983 54.000 0.060 0.000 0.854 31 D CB 0.053 40.894 40.800 0.068 0.000 0.936 31 D HN 0.421 nan 8.370 nan 0.000 0.462 32 E N -0.430 119.790 120.200 0.033 0.000 2.267 32 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 32 E C 1.373 177.984 176.600 0.018 0.000 0.998 32 E CA 0.343 56.758 56.400 0.023 0.000 0.830 32 E CB 0.071 29.784 29.700 0.021 0.000 0.751 32 E HN 0.146 nan 8.360 nan 0.000 0.491 33 L N 0.127 121.361 121.223 0.019 0.000 2.478 33 L HA -0.011 4.328 4.340 -0.001 0.000 0.223 33 L C 0.383 177.261 176.870 0.014 0.000 1.140 33 L CA 0.609 55.457 54.840 0.014 0.000 0.842 33 L CB 0.038 42.105 42.059 0.012 0.000 0.953 33 L HN -0.105 nan 8.230 nan 0.000 0.452 34 V N 0.388 120.313 119.914 0.018 0.000 2.432 34 V HA 0.141 4.261 4.120 -0.001 0.000 0.275 34 V C -0.002 176.098 176.094 0.011 0.000 1.043 34 V CA -1.116 61.193 62.300 0.015 0.000 0.925 34 V CB 0.966 32.800 31.823 0.018 0.000 0.985 34 V HN 0.077 nan 8.190 nan 0.000 0.466 35 D N 3.079 123.484 120.400 0.008 0.000 2.382 35 D HA 0.135 4.774 4.640 -0.001 0.000 0.240 35 D C -0.156 176.147 176.300 0.005 0.000 1.146 35 D CA -0.062 53.941 54.000 0.006 0.000 0.897 35 D CB 0.661 41.463 40.800 0.004 0.000 1.197 35 D HN 0.561 nan 8.370 nan 0.000 0.432 36 D N -0.587 119.815 120.400 0.004 0.000 2.399 36 D HA 0.392 5.031 4.640 -0.001 0.000 0.241 36 D C 1.560 177.861 176.300 0.000 0.000 1.133 36 D CA 0.792 54.793 54.000 0.002 0.000 0.890 36 D CB 0.718 41.520 40.800 0.002 0.000 1.201 36 D HN 0.510 nan 8.370 nan 0.000 0.432 37 G N 1.926 110.726 108.800 -0.001 0.000 2.396 37 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.242 37 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.242 37 G C 1.229 176.127 174.900 -0.003 0.000 1.069 37 G CA 0.475 45.574 45.100 -0.002 0.000 0.633 37 G HN 0.608 nan 8.290 nan 0.000 0.517 38 D N 0.580 120.979 120.400 -0.001 0.000 2.106 38 D HA -0.095 4.544 4.640 -0.001 0.000 0.191 38 D C 2.718 179.018 176.300 -0.001 0.000 0.997 38 D CA 1.951 55.950 54.000 -0.000 0.000 0.834 38 D CB -0.200 40.602 40.800 0.002 0.000 0.956 38 D HN 0.376 nan 8.370 nan 0.000 0.448 39 V N 0.683 120.597 119.914 -0.001 0.000 2.307 39 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 39 V C 2.869 178.960 176.094 -0.005 0.000 1.045 39 V CA 1.603 63.902 62.300 -0.002 0.000 1.024 39 V CB -0.702 31.119 31.823 -0.003 0.000 0.651 39 V HN 0.424 nan 8.190 nan 0.000 0.449 40 C N 0.235 119.532 119.300 -0.006 0.000 2.398 40 C HA -0.241 4.219 4.460 -0.001 0.000 0.276 40 C C 3.013 177.997 174.990 -0.009 0.000 1.222 40 C CA 2.324 61.337 59.018 -0.008 0.000 1.746 40 C CB -1.250 26.485 27.740 -0.007 0.000 2.039 40 C HN 0.651 nan 8.230 nan 0.000 0.470 41 T N 0.899 115.448 114.554 -0.008 0.000 2.777 41 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 41 T C 1.763 176.456 174.700 -0.012 0.000 1.040 41 T CA 1.576 63.670 62.100 -0.010 0.000 1.141 41 T CB -0.313 68.550 68.868 -0.008 0.000 0.868 41 T HN 0.566 nan 8.240 nan 0.000 0.444 42 L N 0.582 121.798 121.223 -0.010 0.000 1.989 42 L HA -0.106 4.233 4.340 -0.001 0.000 0.211 42 L C 2.456 179.316 176.870 -0.017 0.000 1.071 42 L CA 1.146 55.978 54.840 -0.013 0.000 0.749 42 L CB -0.414 41.640 42.059 -0.007 0.000 0.890 42 L HN 0.243 nan 8.230 nan 0.000 0.431 43 I N 0.069 120.631 120.570 -0.013 0.000 2.208 43 I HA -0.352 3.818 4.170 -0.001 0.000 0.245 43 I C 2.528 178.633 176.117 -0.021 0.000 1.097 43 I CA 1.533 62.824 61.300 -0.016 0.000 1.363 43 I CB -1.084 36.909 38.000 -0.012 0.000 1.051 43 I HN 0.370 nan 8.210 nan 0.000 0.413 44 K N 1.006 121.395 120.400 -0.018 0.000 2.032 44 K HA -0.207 4.113 4.320 -0.001 0.000 0.209 44 K C 1.853 178.439 176.600 -0.023 0.000 1.048 44 K CA 1.638 57.914 56.287 -0.019 0.000 0.927 44 K CB 0.013 32.504 32.500 -0.016 0.000 0.712 44 K HN 0.290 nan 8.250 nan 0.000 0.441 45 N N 0.564 119.250 118.700 -0.023 0.000 2.188 45 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 45 N C 1.806 177.295 175.510 -0.035 0.000 1.018 45 N CA 1.359 54.393 53.050 -0.027 0.000 0.858 45 N CB -0.156 38.316 38.487 -0.025 0.000 0.989 45 N HN 0.284 nan 8.380 nan 0.000 0.426 46 M N 0.423 119.999 119.600 -0.040 0.000 2.159 46 M HA -0.090 4.389 4.480 -0.001 0.000 0.263 46 M C 2.025 178.294 176.300 -0.052 0.000 1.063 46 M CA 1.415 56.683 55.300 -0.054 0.000 1.110 46 M CB -0.080 32.483 32.600 -0.062 0.000 1.374 46 M HN 0.039 nan 8.290 nan 0.000 0.411 47 R N -0.665 119.810 120.500 -0.041 0.000 2.115 47 R HA 0.015 4.354 4.340 -0.001 0.000 0.226 47 R C 2.085 178.364 176.300 -0.034 0.000 1.100 47 R CA 0.887 56.965 56.100 -0.037 0.000 0.980 47 R CB -0.058 30.224 30.300 -0.030 0.000 0.875 47 R HN 0.304 nan 8.270 nan 0.000 0.445 48 M N 0.090 119.671 119.600 -0.031 0.000 2.254 48 M HA -0.060 4.420 4.480 -0.001 0.000 0.265 48 M C 2.039 178.320 176.300 -0.032 0.000 1.066 48 M CA 1.626 56.909 55.300 -0.028 0.000 1.123 48 M CB -0.752 31.834 32.600 -0.024 0.000 1.388 48 M HN 0.159 nan 8.290 nan 0.000 0.425 49 T N -3.212 111.320 114.554 -0.038 0.000 3.081 49 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 49 T C 1.088 175.759 174.700 -0.048 0.000 1.100 49 T CA -0.237 61.838 62.100 -0.042 0.000 1.038 49 T CB -0.108 68.733 68.868 -0.046 0.000 0.962 49 T HN 0.378 nan 8.240 nan 0.000 0.516 50 L N 1.764 122.956 121.223 -0.050 0.000 3.737 50 L HA -0.218 4.122 4.340 -0.001 0.000 0.418 50 L C 0.289 177.115 176.870 -0.074 0.000 1.216 50 L CA 0.570 55.375 54.840 -0.057 0.000 0.915 50 L CB -2.267 39.763 42.059 -0.048 0.000 1.834 50 L HN 0.825 nan 8.230 nan 0.000 0.943 51 S N -2.831 112.817 115.700 -0.085 0.000 2.672 51 S HA 0.534 5.003 4.470 -0.001 0.000 0.271 51 S C 0.201 174.721 174.600 -0.133 0.000 1.171 51 S CA -0.255 57.878 58.200 -0.110 0.000 0.817 51 S CB 1.711 64.855 63.200 -0.094 0.000 1.150 51 S HN 0.190 nan 8.310 nan 0.000 0.478 52 D N -0.170 120.128 120.400 -0.171 0.000 2.328 52 D HA 0.190 4.830 4.640 -0.001 0.000 0.221 52 D C 1.628 177.843 176.300 -0.141 0.000 1.072 52 D CA 0.527 54.408 54.000 -0.197 0.000 0.850 52 D CB -0.824 39.793 40.800 -0.304 0.000 0.922 52 D HN 0.693 nan 8.370 nan 0.000 0.516 53 G N 1.949 110.684 108.800 -0.109 0.000 2.513 53 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 53 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 53 G C -0.530 174.330 174.900 -0.067 0.000 1.160 53 G CA 0.720 45.772 45.100 -0.081 0.000 0.767 53 G HN 0.356 nan 8.290 nan 0.000 0.571 54 P HA -0.044 nan 4.420 nan 0.000 0.218 54 P C 2.051 179.325 177.300 -0.044 0.000 1.148 54 P CA 0.468 63.541 63.100 -0.046 0.000 0.822 54 P CB -0.070 31.605 31.700 -0.042 0.000 0.784 55 L N -0.994 120.194 121.223 -0.059 0.000 2.056 55 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 55 L C 2.117 178.959 176.870 -0.046 0.000 1.078 55 L CA 1.555 56.366 54.840 -0.049 0.000 0.749 55 L CB -0.679 41.337 42.059 -0.073 0.000 0.901 55 L HN -0.031 nan 8.230 nan 0.000 0.433 56 L N -0.516 120.667 121.223 -0.067 0.000 2.046 56 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 56 L C 2.282 179.131 176.870 -0.035 0.000 1.077 56 L CA 1.237 56.043 54.840 -0.057 0.000 0.747 56 L CB -0.864 41.152 42.059 -0.071 0.000 0.896 56 L HN 0.291 nan 8.230 nan 0.000 0.432 57 D N 0.091 120.470 120.400 -0.034 0.000 2.092 57 D HA -0.224 4.416 4.640 -0.001 0.000 0.193 57 D C 2.210 178.502 176.300 -0.014 0.000 0.994 57 D CA 1.268 55.254 54.000 -0.023 0.000 0.828 57 D CB -0.181 40.605 40.800 -0.023 0.000 0.963 57 D HN 0.072 nan 8.370 nan 0.000 0.450 58 R N 0.855 121.347 120.500 -0.014 0.000 2.105 58 R HA -0.045 4.295 4.340 -0.001 0.000 0.239 58 R C 2.217 178.518 176.300 0.000 0.000 1.135 58 R CA 1.000 57.097 56.100 -0.005 0.000 0.967 58 R CB -0.776 29.523 30.300 -0.003 0.000 0.861 58 R HN 0.225 nan 8.270 nan 0.000 0.442 59 L N -0.206 121.016 121.223 -0.001 0.000 2.376 59 L HA -0.010 4.330 4.340 -0.001 0.000 0.219 59 L C 1.366 178.241 176.870 0.008 0.000 1.133 59 L CA 1.175 56.019 54.840 0.007 0.000 0.816 59 L CB -0.340 41.721 42.059 0.002 0.000 0.933 59 L HN 0.312 nan 8.230 nan 0.000 0.449 60 N N -1.053 117.648 118.700 0.001 0.000 2.398 60 N HA -0.006 4.733 4.740 -0.001 0.000 0.188 60 N C 0.199 175.714 175.510 0.007 0.000 1.122 60 N CA -0.144 52.909 53.050 0.005 0.000 0.866 60 N CB 0.356 38.842 38.487 -0.002 0.000 0.970 60 N HN 0.357 nan 8.380 nan 0.000 0.462 61 Q N 1.563 121.366 119.800 0.006 0.000 2.373 61 Q HA 0.140 4.479 4.340 -0.001 0.000 0.255 61 Q C -2.234 173.772 176.000 0.010 0.000 0.980 61 Q CA -1.564 54.243 55.803 0.006 0.000 0.882 61 Q CB 0.343 29.083 28.738 0.003 0.000 1.249 61 Q HN 0.166 nan 8.270 nan 0.000 0.438 62 P HA -0.020 nan 4.420 nan 0.000 0.266 62 P C -0.855 176.452 177.300 0.012 0.000 1.195 62 P CA 0.160 63.270 63.100 0.018 0.000 0.768 62 P CB 0.589 32.301 31.700 0.019 0.000 0.838 63 V N 4.459 124.385 119.914 0.020 0.000 2.293 63 V HA 0.166 4.285 4.120 -0.001 0.000 0.275 63 V C 1.093 177.206 176.094 0.032 0.000 1.021 63 V CA -0.344 61.948 62.300 -0.014 0.000 0.815 63 V CB 0.543 32.345 31.823 -0.035 0.000 1.025 63 V HN 0.510 nan 8.190 nan 0.000 0.448 64 N N 3.781 122.492 118.700 0.017 0.000 2.325 64 N HA 0.071 4.811 4.740 -0.001 0.000 0.182 64 N C 0.155 175.739 175.510 0.124 0.000 1.088 64 N CA 0.201 53.298 53.050 0.078 0.000 0.879 64 N CB 0.537 39.053 38.487 0.048 0.000 0.983 64 N HN 0.876 nan 8.380 nan 0.000 0.471 65 N N -1.367 117.326 118.700 -0.010 0.000 2.961 65 N HA 0.160 4.900 4.740 -0.001 0.000 0.245 65 N C 0.169 175.448 175.510 -0.386 0.000 1.404 65 N CA -0.728 52.327 53.050 0.008 0.000 0.880 65 N CB 0.815 39.331 38.487 0.047 0.000 1.461 65 N HN -0.207 nan 8.380 nan 0.000 0.510 66 I N -0.447 120.004 120.570 -0.199 0.000 2.399 66 I HA -0.268 3.902 4.170 -0.001 0.000 0.254 66 I C 1.900 177.910 176.117 -0.179 0.000 1.146 66 I CA 1.732 62.879 61.300 -0.256 0.000 1.412 66 I CB 0.058 38.120 38.000 0.102 0.000 1.076 66 I HN 0.831 nan 8.210 nan 0.000 0.432 67 E N 1.108 121.245 120.200 -0.105 0.000 2.051 67 E HA -0.266 4.084 4.350 -0.001 0.000 0.192 67 E C 1.741 178.287 176.600 -0.089 0.000 0.991 67 E CA 1.978 58.339 56.400 -0.065 0.000 0.799 67 E CB -0.091 29.589 29.700 -0.033 0.000 0.748 67 E HN 0.479 nan 8.360 nan 0.000 0.449 68 D N 0.018 120.340 120.400 -0.129 0.000 2.144 68 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 68 D C 1.799 178.018 176.300 -0.135 0.000 0.978 68 D CA 1.361 55.293 54.000 -0.114 0.000 0.833 68 D CB -0.391 40.341 40.800 -0.113 0.000 0.961 68 D HN 0.337 nan 8.370 nan 0.000 0.470 69 A N 1.346 124.013 122.820 -0.255 0.000 1.902 69 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 69 A C 2.086 179.640 177.584 -0.051 0.000 1.181 69 A CA 1.407 53.326 52.037 -0.196 0.000 0.623 69 A CB -0.353 18.423 19.000 -0.374 0.000 0.818 69 A HN 0.133 nan 8.150 nan 0.000 0.443 70 K N -0.818 119.551 120.400 -0.052 0.000 2.057 70 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 70 K C 2.367 178.978 176.600 0.018 0.000 1.049 70 K CA 1.534 57.822 56.287 0.001 0.000 0.931 70 K CB -0.193 32.301 32.500 -0.010 0.000 0.714 70 K HN 0.468 nan 8.250 nan 0.000 0.440 71 R N 1.022 121.521 120.500 -0.003 0.000 2.096 71 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 71 R C 2.268 178.584 176.300 0.026 0.000 1.127 71 R CA 1.351 57.458 56.100 0.010 0.000 0.968 71 R CB -0.103 30.194 30.300 -0.004 0.000 0.861 71 R HN 0.166 nan 8.270 nan 0.000 0.440 72 M N 0.092 119.706 119.600 0.024 0.000 2.229 72 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 72 M C 1.779 178.127 176.300 0.080 0.000 1.063 72 M CA 1.442 56.767 55.300 0.043 0.000 1.114 72 M CB 0.106 32.727 32.600 0.036 0.000 1.387 72 M HN 0.205 nan 8.290 nan 0.000 0.420 73 I N -0.099 120.533 120.570 0.102 0.000 2.202 73 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 73 I C 2.552 178.761 176.117 0.153 0.000 1.091 73 I CA 1.214 62.608 61.300 0.155 0.000 1.368 73 I CB -0.553 37.548 38.000 0.169 0.000 1.058 73 I HN 0.342 nan 8.210 nan 0.000 0.410 74 A N 0.586 123.477 122.820 0.117 0.000 1.902 74 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 74 A C 2.274 179.900 177.584 0.070 0.000 1.181 74 A CA 1.625 53.727 52.037 0.107 0.000 0.623 74 A CB -0.744 18.301 19.000 0.075 0.000 0.818 74 A HN 0.389 nan 8.150 nan 0.000 0.443 75 I N -0.150 120.453 120.570 0.056 0.000 2.315 75 I HA -0.156 4.014 4.170 -0.001 0.000 0.248 75 I C 2.443 178.586 176.117 0.044 0.000 1.117 75 I CA 1.891 63.215 61.300 0.039 0.000 1.404 75 I CB -0.221 37.798 38.000 0.032 0.000 1.071 75 I HN 0.220 nan 8.210 nan 0.000 0.419 76 S N 0.733 116.472 115.700 0.065 0.000 2.356 76 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 76 S C 2.202 176.813 174.600 0.018 0.000 1.032 76 S CA 1.212 59.461 58.200 0.081 0.000 1.005 76 S CB -0.690 62.581 63.200 0.118 0.000 0.867 76 S HN 0.652 nan 8.310 nan 0.000 0.449 77 A N 1.804 124.613 122.820 -0.019 0.000 1.877 77 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 77 A C 2.058 179.551 177.584 -0.152 0.000 1.186 77 A CA 1.463 53.397 52.037 -0.171 0.000 0.620 77 A CB -0.441 18.485 19.000 -0.124 0.000 0.822 77 A HN 0.416 nan 8.150 nan 0.000 0.443 78 K N -0.507 119.858 120.400 -0.058 0.000 2.097 78 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 78 K C 1.881 178.457 176.600 -0.041 0.000 1.050 78 K CA 1.273 57.529 56.287 -0.053 0.000 0.938 78 K CB -0.297 32.194 32.500 -0.015 0.000 0.718 78 K HN 0.314 nan 8.250 nan 0.000 0.442 79 V N 1.353 121.265 119.914 -0.003 0.000 2.358 79 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 79 V C 2.349 178.482 176.094 0.065 0.000 1.047 79 V CA 1.979 64.302 62.300 0.038 0.000 1.035 79 V CB -0.606 31.264 31.823 0.078 0.000 0.658 79 V HN 0.341 nan 8.190 nan 0.000 0.452 80 A N 0.198 123.034 122.820 0.027 0.000 1.883 80 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 80 A C 2.447 179.954 177.584 -0.128 0.000 1.186 80 A CA 2.198 54.189 52.037 -0.076 0.000 0.624 80 A CB -0.615 18.109 19.000 -0.460 0.000 0.822 80 A HN 0.449 nan 8.150 nan 0.000 0.444 81 R N -0.361 120.030 120.500 -0.181 0.000 2.075 81 R HA -0.146 4.193 4.340 -0.001 0.000 0.232 81 R C 0.803 177.038 176.300 -0.108 0.000 1.126 81 R CA 1.941 57.925 56.100 -0.193 0.000 0.963 81 R CB -0.441 29.727 30.300 -0.220 0.000 0.858 81 R HN 0.443 nan 8.270 nan 0.000 0.435 82 D N 0.284 120.646 120.400 -0.064 0.000 2.323 82 D HA -0.062 4.578 4.640 -0.001 0.000 0.209 82 D C 1.608 177.899 176.300 -0.014 0.000 0.973 82 D CA 0.305 54.282 54.000 -0.038 0.000 0.874 82 D CB 0.012 40.794 40.800 -0.029 0.000 0.930 82 D HN 0.221 nan 8.370 nan 0.000 0.521 83 I N 0.465 121.043 120.570 0.014 0.000 2.761 83 I HA 0.103 4.273 4.170 -0.001 0.000 0.261 83 I C 0.749 176.881 176.117 0.025 0.000 1.198 83 I CA 0.774 62.093 61.300 0.031 0.000 1.482 83 I CB -0.138 37.911 38.000 0.081 0.000 1.100 83 I HN 0.075 nan 8.210 nan 0.000 0.445 84 G N 0.681 109.490 108.800 0.015 0.000 2.785 84 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 84 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 84 G C 0.486 175.405 174.900 0.032 0.000 1.155 84 G CA -0.010 45.092 45.100 0.003 0.000 0.760 84 G HN 0.520 nan 8.290 nan 0.000 0.624 85 E N 0.928 121.132 120.200 0.007 0.000 2.268 85 E HA -0.067 4.283 4.350 -0.001 0.000 0.195 85 E C 2.126 178.756 176.600 0.049 0.000 0.995 85 E CA 0.859 57.276 56.400 0.028 0.000 0.836 85 E CB 0.092 29.787 29.700 -0.008 0.000 0.763 85 E HN 0.584 nan 8.360 nan 0.000 0.491 86 R N 1.144 121.660 120.500 0.027 0.000 2.189 86 R HA 0.049 4.388 4.340 -0.001 0.000 0.223 86 R C 0.442 176.754 176.300 0.021 0.000 1.092 86 R CA 0.413 56.525 56.100 0.020 0.000 0.989 86 R CB -0.068 30.235 30.300 0.005 0.000 0.876 86 R HN 0.028 nan 8.270 nan 0.000 0.457 87 S N 1.971 117.689 115.700 0.029 0.000 2.546 87 S HA -0.034 4.436 4.470 -0.001 0.000 0.290 87 S C -0.027 174.563 174.600 -0.017 0.000 1.262 87 S CA 0.338 58.538 58.200 0.000 0.000 1.083 87 S CB 0.447 63.652 63.200 0.008 0.000 0.859 87 S HN 0.194 nan 8.310 nan 0.000 0.495 88 E N 2.872 123.036 120.200 -0.060 0.000 1.979 88 E HA 0.183 4.532 4.350 -0.001 0.000 0.285 88 E C -0.465 176.027 176.600 -0.180 0.000 1.188 88 E CA 0.051 56.403 56.400 -0.080 0.000 1.214 88 E CB -0.058 29.605 29.700 -0.061 0.000 1.210 88 E HN 0.520 nan 8.360 nan 0.000 0.477 89 I N 1.559 121.950 120.570 -0.300 0.000 2.412 89 I HA 0.244 4.413 4.170 -0.001 0.000 0.296 89 I C 0.618 176.372 176.117 -0.604 0.000 0.987 89 I CA -0.819 60.116 61.300 -0.608 0.000 1.180 89 I CB 1.381 38.662 38.000 -1.198 0.000 1.340 89 I HN 0.123 nan 8.210 nan 0.000 0.455 90 R N 5.101 125.316 120.500 -0.474 0.000 2.870 90 R HA 0.095 4.435 4.340 -0.001 0.000 0.254 90 R C 0.056 176.122 176.300 -0.390 0.000 1.392 90 R CA -0.138 55.784 56.100 -0.298 0.000 1.322 90 R CB 0.047 30.237 30.300 -0.183 0.000 1.205 90 R HN 0.691 nan 8.270 nan 0.000 0.597 91 W N 1.851 122.975 121.300 -0.292 0.000 2.331 91 W HA -0.251 4.408 4.660 -0.001 0.000 0.291 91 W C 2.231 178.199 176.519 -0.918 0.000 1.214 91 W CA 1.074 58.034 57.345 -0.642 0.000 1.228 91 W CB 0.048 29.113 29.460 -0.658 0.000 1.135 91 W HN 0.521 nan 8.180 nan 0.000 0.537 92 E N 1.163 121.250 120.200 -0.188 0.000 2.209 92 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 92 E C 1.295 177.878 176.600 -0.028 0.000 0.993 92 E CA 1.773 58.198 56.400 0.042 0.000 0.819 92 E CB -0.824 28.976 29.700 0.167 0.000 0.745 92 E HN 0.491 nan 8.360 nan 0.000 0.477 93 E N 0.853 120.976 120.200 -0.128 0.000 2.107 93 E HA -0.030 4.319 4.350 -0.001 0.000 0.191 93 E C 2.150 178.675 176.600 -0.125 0.000 0.982 93 E CA 1.026 57.367 56.400 -0.098 0.000 0.809 93 E CB 0.025 29.654 29.700 -0.120 0.000 0.756 93 E HN 0.185 nan 8.360 nan 0.000 0.459 94 S N 0.501 116.059 115.700 -0.236 0.000 2.406 94 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 94 S C 1.511 176.040 174.600 -0.119 0.000 1.020 94 S CA 0.620 58.709 58.200 -0.185 0.000 0.965 94 S CB -0.121 62.961 63.200 -0.196 0.000 0.798 94 S HN 0.166 nan 8.310 nan 0.000 0.488 95 F N 2.295 122.160 119.950 -0.143 0.000 2.186 95 F HA -0.044 4.483 4.527 -0.001 0.000 0.299 95 F C 2.703 178.251 175.800 -0.420 0.000 1.090 95 F CA 0.606 58.326 58.000 -0.467 0.000 1.307 95 F CB -1.748 37.095 39.000 -0.262 0.000 1.019 95 F HN 0.123 nan 8.300 nan 0.000 0.489 96 T N 0.983 115.583 114.554 0.077 0.000 2.652 96 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 96 T C 2.262 177.008 174.700 0.077 0.000 1.039 96 T CA 1.669 63.840 62.100 0.119 0.000 1.153 96 T CB -0.504 68.421 68.868 0.094 0.000 0.863 96 T HN 0.152 nan 8.240 nan 0.000 0.428 97 I N 0.546 121.128 120.570 0.021 0.000 2.202 97 I HA -0.119 4.051 4.170 -0.001 0.000 0.242 97 I C 2.370 178.506 176.117 0.032 0.000 1.091 97 I CA 0.778 62.091 61.300 0.022 0.000 1.368 97 I CB -0.439 37.559 38.000 -0.003 0.000 1.058 97 I HN 0.159 nan 8.210 nan 0.000 0.410 98 L N 0.800 122.012 121.223 -0.018 0.000 1.990 98 L HA -0.245 4.095 4.340 -0.001 0.000 0.213 98 L C 2.280 179.238 176.870 0.145 0.000 1.072 98 L CA 2.153 56.996 54.840 0.004 0.000 0.755 98 L CB -0.751 41.248 42.059 -0.100 0.000 0.889 98 L HN 0.028 nan 8.230 nan 0.000 0.432 99 F N 0.589 120.636 119.950 0.160 0.000 2.186 99 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 99 F C 2.642 178.436 175.800 -0.010 0.000 1.090 99 F CA 1.482 59.544 58.000 0.104 0.000 1.307 99 F CB -1.158 37.954 39.000 0.186 0.000 1.019 99 F HN 0.284 nan 8.300 nan 0.000 0.489 100 R N -0.565 120.056 120.500 0.202 0.000 2.189 100 R HA -0.099 4.241 4.340 -0.001 0.000 0.223 100 R C 1.590 177.930 176.300 0.067 0.000 1.092 100 R CA 1.221 57.381 56.100 0.101 0.000 0.989 100 R CB -0.466 29.885 30.300 0.086 0.000 0.876 100 R HN 0.104 nan 8.270 nan 0.000 0.457 101 M N 1.016 120.667 119.600 0.085 0.000 2.447 101 M HA 0.148 4.628 4.480 -0.001 0.000 0.264 101 M C 1.951 178.308 176.300 0.095 0.000 1.095 101 M CA 1.010 56.356 55.300 0.077 0.000 1.125 101 M CB 0.019 32.658 32.600 0.064 0.000 1.389 101 M HN 0.456 nan 8.290 nan 0.000 0.459 102 I N -2.788 117.833 120.570 0.086 0.000 4.338 102 I HA 0.138 4.308 4.170 -0.001 0.000 0.329 102 I C 1.455 177.467 176.117 -0.176 0.000 1.378 102 I CA 0.015 61.372 61.300 0.095 0.000 1.170 102 I CB -0.216 37.872 38.000 0.146 0.000 1.206 102 I HN 0.131 nan 8.210 nan 0.000 0.432 103 E N 2.144 122.051 120.200 -0.490 0.000 2.160 103 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 103 E C 1.893 178.082 176.600 -0.685 0.000 0.991 103 E CA 2.033 57.673 56.400 -1.265 0.000 0.810 103 E CB -0.792 28.447 29.700 -0.768 0.000 0.742 103 E HN 0.662 nan 8.360 nan 0.000 0.466 104 T N -1.342 113.047 114.554 -0.275 0.000 2.833 104 T HA -0.193 4.157 4.350 -0.001 0.000 0.269 104 T C 1.349 175.925 174.700 -0.206 0.000 1.054 104 T CA 0.966 62.934 62.100 -0.219 0.000 1.135 104 T CB -0.560 68.155 68.868 -0.255 0.000 0.869 104 T HN 0.327 nan 8.240 nan 0.000 0.466 105 Y N -0.067 120.189 120.300 -0.073 0.000 2.471 105 Y HA 0.352 4.902 4.550 -0.000 0.000 0.286 105 Y C 1.600 177.611 175.900 0.185 0.000 1.188 105 Y CA -1.125 57.002 58.100 0.046 0.000 1.286 105 Y CB -0.508 37.985 38.460 0.056 0.000 1.072 105 Y HN 0.090 nan 8.280 nan 0.000 0.517 106 F N 0.696 120.731 119.950 0.142 0.000 2.161 106 F HA -0.239 4.288 4.527 -0.001 0.000 0.300 106 F C 1.828 177.682 175.800 0.089 0.000 1.089 106 F CA 1.026 59.085 58.000 0.097 0.000 1.282 106 F CB -0.800 38.226 39.000 0.042 0.000 1.010 106 F HN 0.148 nan 8.300 nan 0.000 0.485 107 D N 0.044 120.599 120.400 0.257 0.000 2.097 107 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 107 D C 1.922 178.306 176.300 0.141 0.000 0.984 107 D CA 1.335 55.427 54.000 0.154 0.000 0.826 107 D CB -0.413 40.440 40.800 0.089 0.000 0.973 107 D HN 0.150 nan 8.370 nan 0.000 0.460 108 D N 0.027 120.517 120.400 0.150 0.000 2.117 108 D HA -0.088 4.552 4.640 -0.001 0.000 0.197 108 D C 2.308 178.691 176.300 0.138 0.000 0.987 108 D CA 0.434 54.518 54.000 0.140 0.000 0.829 108 D CB -0.302 40.609 40.800 0.185 0.000 0.961 108 D HN 0.211 nan 8.370 nan 0.000 0.460 109 L N -0.216 121.118 121.223 0.184 0.000 2.046 109 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 109 L C 2.415 179.349 176.870 0.107 0.000 1.077 109 L CA 0.767 55.689 54.840 0.137 0.000 0.747 109 L CB -0.325 41.854 42.059 0.200 0.000 0.896 109 L HN 0.037 nan 8.230 nan 0.000 0.432 110 M N -0.282 119.421 119.600 0.172 0.000 2.202 110 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 110 M C 1.917 178.369 176.300 0.252 0.000 1.063 110 M CA 1.857 57.307 55.300 0.251 0.000 1.097 110 M CB -0.119 32.588 32.600 0.178 0.000 1.382 110 M HN 0.130 nan 8.290 nan 0.000 0.413 111 I N -1.602 119.048 120.570 0.134 0.000 2.556 111 I HA -0.154 4.015 4.170 -0.001 0.000 0.251 111 I C 2.068 178.200 176.117 0.024 0.000 1.105 111 I CA 0.740 62.097 61.300 0.095 0.000 1.436 111 I CB -0.671 37.371 38.000 0.070 0.000 1.139 111 I HN 0.246 nan 8.210 nan 0.000 0.438 112 D N 1.316 121.716 120.400 0.001 0.000 2.221 112 D HA -0.169 4.471 4.640 -0.001 0.000 0.204 112 D C 2.114 178.322 176.300 -0.154 0.000 0.982 112 D CA 1.224 55.198 54.000 -0.043 0.000 0.857 112 D CB 0.315 41.108 40.800 -0.012 0.000 0.934 112 D HN 0.139 nan 8.370 nan 0.000 0.475 113 L N -0.293 120.741 121.223 -0.316 0.000 2.127 113 L HA -0.064 4.275 4.340 -0.001 0.000 0.203 113 L C 0.355 176.707 176.870 -0.863 0.000 1.080 113 L CA 1.034 55.438 54.840 -0.726 0.000 0.768 113 L CB -0.622 40.705 42.059 -1.220 0.000 0.924 113 L HN 0.076 nan 8.230 nan 0.000 0.444 114 Y N -0.471 119.832 120.300 0.004 0.000 2.863 114 Y HA 0.632 5.181 4.550 -0.000 0.000 0.348 114 Y C 0.650 176.549 175.900 -0.002 0.000 1.028 114 Y CA -0.754 57.344 58.100 -0.003 0.000 1.213 114 Y CB 0.276 38.729 38.460 -0.011 0.000 1.120 114 Y HN -0.078 nan 8.280 nan 0.000 0.598 115 G N 0.000 108.837 108.800 0.062 0.000 5.446 115 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 115 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 115 G CA 0.000 45.129 45.100 0.048 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925