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 2fip_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKTQRGIYHN LKESEYVASN TDVTFFFSSE LYLNKFLDGY QEYRKKFNKK DATA SEQUENCE IERVAVTPWN MDMLADITFY SEVEKRGFHA WLKGDNATWR EVHVYALRIM DATA SEQUENCE TKPNTLDWSR IQKPR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.275 177.300 -0.042 0.000 1.155 2 P CA 0.000 63.146 63.100 0.076 0.000 0.800 2 P CB 0.000 31.724 31.700 0.039 0.000 0.726 3 K N 1.094 121.355 120.400 -0.230 0.000 2.489 3 K HA 0.345 4.665 4.320 -0.000 0.000 0.278 3 K C 0.539 176.980 176.600 -0.266 0.000 1.000 3 K CA 0.313 56.240 56.287 -0.600 0.000 1.012 3 K CB 0.373 32.429 32.500 -0.740 0.000 0.903 3 K HN 0.609 nan 8.250 nan 0.000 0.485 4 T N 0.399 114.816 114.554 -0.229 0.000 2.810 4 T HA 0.020 4.370 4.350 -0.000 0.000 0.277 4 T C 1.163 175.807 174.700 -0.094 0.000 0.973 4 T CA -0.421 61.624 62.100 -0.092 0.000 0.949 4 T CB 1.235 70.094 68.868 -0.016 0.000 1.075 4 T HN 0.742 nan 8.240 nan 0.000 0.537 5 Q N -0.533 119.237 119.800 -0.050 0.000 2.291 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.205 5 Q C 2.088 178.063 176.000 -0.043 0.000 0.970 5 Q CA 0.968 56.746 55.803 -0.041 0.000 0.876 5 Q CB -0.031 28.692 28.738 -0.024 0.000 0.935 5 Q HN 0.622 nan 8.270 nan 0.000 0.455 6 R N -1.104 119.367 120.500 -0.049 0.000 2.313 6 R HA 0.126 4.466 4.340 -0.000 0.000 0.199 6 R C 0.758 177.013 176.300 -0.074 0.000 0.958 6 R CA 0.543 56.611 56.100 -0.053 0.000 1.047 6 R CB 0.411 30.683 30.300 -0.048 0.000 0.955 6 R HN 0.337 nan 8.270 nan 0.000 0.481 7 G N 1.259 110.005 108.800 -0.089 0.000 2.142 7 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.225 7 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.225 7 G C -0.061 174.779 174.900 -0.100 0.000 1.015 7 G CA -0.402 44.656 45.100 -0.071 0.000 0.716 7 G HN 0.119 nan 8.290 nan 0.000 0.508 8 I N 0.123 120.566 120.570 -0.212 0.000 2.412 8 I HA 0.463 4.632 4.170 -0.000 0.000 0.296 8 I C -0.189 175.698 176.117 -0.384 0.000 0.987 8 I CA -1.585 59.556 61.300 -0.265 0.000 1.180 8 I CB 1.266 39.040 38.000 -0.377 0.000 1.340 8 I HN 0.072 nan 8.210 nan 0.000 0.455 9 Y N 4.315 124.545 120.300 -0.118 0.000 2.478 9 Y HA 0.294 4.844 4.550 -0.000 0.000 0.329 9 Y C 1.451 177.278 175.900 -0.121 0.000 0.967 9 Y CA -0.431 57.631 58.100 -0.063 0.000 1.255 9 Y CB 0.626 39.103 38.460 0.028 0.000 1.103 9 Y HN 0.464 nan 8.280 nan 0.000 0.497 10 H N 0.659 119.806 119.070 0.129 0.000 2.547 10 H HA -0.023 4.533 4.556 -0.000 0.000 0.272 10 H C 0.255 175.626 175.328 0.072 0.000 0.989 10 H CA 0.618 56.716 56.048 0.083 0.000 1.214 10 H CB 0.458 30.243 29.762 0.039 0.000 1.389 10 H HN 0.389 nan 8.280 nan 0.000 0.577 11 N N 1.074 119.878 118.700 0.174 0.000 2.621 11 N HA 0.057 4.796 4.740 -0.000 0.000 0.237 11 N C 0.965 176.481 175.510 0.009 0.000 0.997 11 N CA -0.183 52.908 53.050 0.068 0.000 0.918 11 N CB 0.621 39.140 38.487 0.053 0.000 1.122 11 N HN 0.086 nan 8.380 nan 0.000 0.510 12 L N 2.740 123.931 121.223 -0.053 0.000 2.127 12 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 12 L C 2.205 178.849 176.870 -0.376 0.000 1.089 12 L CA 1.224 55.995 54.840 -0.115 0.000 0.757 12 L CB -0.184 41.851 42.059 -0.040 0.000 0.899 12 L HN 0.586 nan 8.230 nan 0.000 0.434 13 K N 0.064 120.106 120.400 -0.596 0.000 2.442 13 K HA -0.144 4.176 4.320 -0.000 0.000 0.198 13 K C 1.322 177.696 176.600 -0.376 0.000 1.042 13 K CA 1.184 57.038 56.287 -0.722 0.000 0.958 13 K CB -0.051 32.088 32.500 -0.601 0.000 0.766 13 K HN 0.382 nan 8.250 nan 0.000 0.474 14 E N 1.099 121.145 120.200 -0.257 0.000 2.452 14 E HA 0.034 4.384 4.350 -0.000 0.000 0.197 14 E C -0.045 176.264 176.600 -0.485 0.000 1.022 14 E CA -0.288 55.997 56.400 -0.191 0.000 0.890 14 E CB 0.572 30.280 29.700 0.012 0.000 0.918 14 E HN 0.210 nan 8.360 nan 0.000 0.496 15 S N 1.404 116.713 115.700 -0.652 0.000 2.558 15 S HA -0.083 4.386 4.470 -0.000 0.000 0.288 15 S C 1.032 175.224 174.600 -0.680 0.000 1.318 15 S CA 0.009 57.546 58.200 -1.105 0.000 1.056 15 S CB 0.529 63.518 63.200 -0.352 0.000 0.853 15 S HN 0.346 nan 8.310 nan 0.000 0.505 16 E N 2.667 122.324 120.200 -0.904 0.000 2.474 16 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 16 E C -0.858 175.482 176.600 -0.433 0.000 1.039 16 E CA 0.016 56.098 56.400 -0.530 0.000 0.881 16 E CB -0.014 29.384 29.700 -0.502 0.000 0.970 16 E HN 0.667 nan 8.360 nan 0.000 0.486 17 Y N 1.531 121.818 120.300 -0.023 0.000 2.454 17 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 17 Y C -0.268 175.670 175.900 0.062 0.000 0.970 17 Y CA -0.935 57.195 58.100 0.050 0.000 1.204 17 Y CB 1.102 39.642 38.460 0.133 0.000 1.122 17 Y HN -0.173 nan 8.280 nan 0.000 0.514 18 V N 2.163 122.111 119.914 0.056 0.000 2.789 18 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 18 V C -0.417 175.633 176.094 -0.073 0.000 1.073 18 V CA -1.192 60.994 62.300 -0.190 0.000 0.921 18 V CB 1.881 33.407 31.823 -0.496 0.000 1.009 18 V HN 0.740 nan 8.190 nan 0.000 0.426 19 A N 2.249 125.049 122.820 -0.034 0.000 2.435 19 A HA 0.962 5.282 4.320 -0.000 0.000 0.304 19 A C -0.572 177.085 177.584 0.121 0.000 1.064 19 A CA -0.525 51.587 52.037 0.125 0.000 0.727 19 A CB 2.156 21.325 19.000 0.281 0.000 1.284 19 A HN 0.942 nan 8.150 nan 0.000 0.415 20 S N -0.001 115.762 115.700 0.106 0.000 2.588 20 S HA 0.555 5.024 4.470 -0.000 0.000 0.275 20 S C -0.475 173.783 174.600 -0.570 0.000 1.130 20 S CA -0.255 57.810 58.200 -0.225 0.000 0.855 20 S CB 1.177 64.227 63.200 -0.250 0.000 1.116 20 S HN 1.073 nan 8.310 nan 0.000 0.472 21 N N 0.988 119.021 118.700 -1.111 0.000 2.235 21 N HA 0.109 4.849 4.740 -0.000 0.000 0.231 21 N C 0.620 175.779 175.510 -0.585 0.000 1.177 21 N CA 0.797 53.182 53.050 -1.109 0.000 0.874 21 N CB 0.020 37.425 38.487 -1.804 0.000 1.097 21 N HN 1.095 nan 8.380 nan 0.000 0.518 22 T N -4.463 109.831 114.554 -0.435 0.000 7.113 22 T HA -0.234 4.116 4.350 -0.000 0.000 0.290 22 T C 0.294 174.845 174.700 -0.249 0.000 2.138 22 T CA 1.430 63.370 62.100 -0.266 0.000 3.555 22 T CB -1.809 66.946 68.868 -0.189 0.000 1.347 22 T HN 0.216 nan 8.240 nan 0.000 0.958 23 D N 0.162 120.354 120.400 -0.346 0.000 2.597 23 D HA 0.445 5.085 4.640 -0.000 0.000 0.261 23 D C 0.665 176.682 176.300 -0.470 0.000 1.023 23 D CA 0.783 54.576 54.000 -0.344 0.000 0.927 23 D CB 0.884 41.496 40.800 -0.313 0.000 1.168 23 D HN 0.550 nan 8.370 nan 0.000 0.491 24 V N 0.636 120.190 119.914 -0.599 0.000 2.715 24 V HA 0.521 4.641 4.120 -0.000 0.000 0.310 24 V C -0.208 175.574 176.094 -0.521 0.000 1.054 24 V CA -0.458 61.503 62.300 -0.564 0.000 0.928 24 V CB 2.274 33.705 31.823 -0.654 0.000 1.007 24 V HN -0.085 nan 8.190 nan 0.000 0.437 25 T N 4.010 118.333 114.554 -0.386 0.000 2.841 25 T HA 0.619 4.969 4.350 -0.000 0.000 0.285 25 T C -0.848 173.558 174.700 -0.491 0.000 0.991 25 T CA -0.136 61.708 62.100 -0.427 0.000 0.966 25 T CB 0.774 69.374 68.868 -0.446 0.000 0.962 25 T HN 0.347 nan 8.240 nan 0.000 0.438 26 F N 2.108 121.693 119.950 -0.609 0.000 2.450 26 F HA 0.642 5.169 4.527 0.000 0.000 0.332 26 F C -0.383 174.816 175.800 -1.002 0.000 1.093 26 F CA -1.251 56.131 58.000 -1.030 0.000 1.003 26 F CB 1.378 39.382 39.000 -1.660 0.000 1.151 26 F HN 0.434 nan 8.300 nan 0.000 0.474 27 F N 2.032 121.676 119.950 -0.511 0.000 2.450 27 F HA 0.538 5.065 4.527 0.000 0.000 0.332 27 F C -0.637 174.937 175.800 -0.377 0.000 1.093 27 F CA -0.925 56.920 58.000 -0.258 0.000 1.003 27 F CB 1.317 40.256 39.000 -0.101 0.000 1.151 27 F HN 0.154 nan 8.300 nan 0.000 0.474 28 F N -0.271 119.810 119.950 0.218 0.000 2.561 28 F HA 0.306 4.833 4.527 -0.000 0.000 0.321 28 F C 1.078 177.044 175.800 0.277 0.000 1.065 28 F CA -0.845 57.294 58.000 0.231 0.000 0.934 28 F CB 2.003 41.110 39.000 0.179 0.000 1.215 28 F HN 0.436 nan 8.300 nan 0.000 0.471 29 S N -0.735 115.211 115.700 0.410 0.000 2.562 29 S HA 0.173 4.643 4.470 -0.000 0.000 0.221 29 S C 0.262 175.014 174.600 0.253 0.000 0.975 29 S CA 0.476 58.860 58.200 0.306 0.000 0.918 29 S CB -0.512 62.791 63.200 0.172 0.000 0.772 29 S HN 0.665 nan 8.310 nan 0.000 0.531 30 S N -0.730 115.043 115.700 0.121 0.000 2.565 30 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 30 S C 0.079 174.247 174.600 -0.721 0.000 1.153 30 S CA -0.678 57.341 58.200 -0.301 0.000 0.835 30 S CB 1.269 64.184 63.200 -0.475 0.000 1.122 30 S HN 0.088 nan 8.310 nan 0.000 0.462 31 E N -0.313 119.168 120.200 -1.199 0.000 2.150 31 E HA -0.093 4.256 4.350 -0.000 0.000 0.193 31 E C 1.714 178.052 176.600 -0.436 0.000 0.985 31 E CA 1.058 56.884 56.400 -0.957 0.000 0.814 31 E CB -0.132 29.157 29.700 -0.684 0.000 0.752 31 E HN 0.580 nan 8.360 nan 0.000 0.466 32 L N 0.203 121.206 121.223 -0.366 0.000 2.012 32 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 32 L C 1.900 178.736 176.870 -0.056 0.000 1.073 32 L CA 1.759 56.475 54.840 -0.206 0.000 0.748 32 L CB -0.646 41.266 42.059 -0.244 0.000 0.891 32 L HN 0.206 nan 8.230 nan 0.000 0.431 33 Y N -0.871 119.342 120.300 -0.145 0.000 2.200 33 Y HA -0.163 4.386 4.550 -0.000 0.000 0.290 33 Y C 2.399 178.102 175.900 -0.329 0.000 1.137 33 Y CA 1.075 59.121 58.100 -0.090 0.000 1.163 33 Y CB -1.155 37.367 38.460 0.103 0.000 0.988 33 Y HN 0.269 nan 8.280 nan 0.000 0.518 34 L N 0.776 121.739 121.223 -0.433 0.000 2.042 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 34 L C 1.815 178.425 176.870 -0.433 0.000 1.076 34 L CA 1.937 56.176 54.840 -1.003 0.000 0.749 34 L CB -0.823 40.893 42.059 -0.571 0.000 0.893 34 L HN 0.071 nan 8.230 nan 0.000 0.432 35 N N -0.110 118.465 118.700 -0.208 0.000 2.270 35 N HA -0.185 4.555 4.740 -0.000 0.000 0.181 35 N C 1.808 177.321 175.510 0.005 0.000 1.016 35 N CA 1.198 54.206 53.050 -0.071 0.000 0.870 35 N CB -0.171 38.282 38.487 -0.057 0.000 0.979 35 N HN 0.477 nan 8.380 nan 0.000 0.431 36 K N 0.073 120.483 120.400 0.016 0.000 2.057 36 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 36 K C 1.969 178.661 176.600 0.153 0.000 1.050 36 K CA 0.760 57.094 56.287 0.078 0.000 0.935 36 K CB -0.167 32.371 32.500 0.063 0.000 0.715 36 K HN 0.058 nan 8.250 nan 0.000 0.439 37 F N 1.406 121.320 119.950 -0.059 0.000 2.075 37 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 37 F C 1.637 177.619 175.800 0.303 0.000 1.113 37 F CA 1.335 59.382 58.000 0.079 0.000 1.218 37 F CB -0.110 38.849 39.000 -0.068 0.000 0.984 37 F HN -0.058 nan 8.300 nan 0.000 0.472 38 L N 0.027 121.375 121.223 0.209 0.000 2.083 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 38 L C 1.684 178.678 176.870 0.208 0.000 1.083 38 L CA 1.383 56.373 54.840 0.249 0.000 0.752 38 L CB -0.756 41.422 42.059 0.198 0.000 0.899 38 L HN 0.122 nan 8.230 nan 0.000 0.433 39 D N -0.546 119.927 120.400 0.121 0.000 2.347 39 D HA -0.022 4.618 4.640 -0.000 0.000 0.213 39 D C 1.743 178.048 176.300 0.010 0.000 0.985 39 D CA 1.028 55.059 54.000 0.053 0.000 0.879 39 D CB 0.331 41.163 40.800 0.053 0.000 0.919 39 D HN 0.354 nan 8.370 nan 0.000 0.526 40 G N -0.287 108.554 108.800 0.069 0.000 3.342 40 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.252 40 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.252 40 G C 1.117 175.747 174.900 -0.451 0.000 1.011 40 G CA -0.210 44.852 45.100 -0.063 0.000 0.869 40 G HN 0.307 nan 8.290 nan 0.000 0.514 41 Y N 0.703 120.738 120.300 -0.442 0.000 2.274 41 Y HA -0.002 4.547 4.550 -0.001 0.000 0.290 41 Y C 2.379 178.098 175.900 -0.302 0.000 1.145 41 Y CA 1.611 59.352 58.100 -0.599 0.000 1.203 41 Y CB -0.234 37.807 38.460 -0.697 0.000 0.984 41 Y HN 0.229 nan 8.280 nan 0.000 0.533 42 Q N 0.243 119.483 119.800 -0.932 0.000 2.079 42 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 42 Q C 2.178 178.008 176.000 -0.285 0.000 0.974 42 Q CA 1.760 57.211 55.803 -0.586 0.000 0.840 42 Q CB -0.144 28.222 28.738 -0.620 0.000 0.898 42 Q HN 0.520 nan 8.270 nan 0.000 0.430 43 E N -0.008 120.025 120.200 -0.278 0.000 2.106 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 43 E C 1.523 178.025 176.600 -0.164 0.000 0.984 43 E CA 0.890 57.184 56.400 -0.177 0.000 0.806 43 E CB -0.211 29.404 29.700 -0.142 0.000 0.750 43 E HN 0.400 nan 8.360 nan 0.000 0.458 44 Y N 0.854 120.915 120.300 -0.399 0.000 2.224 44 Y HA -0.118 4.431 4.550 -0.000 0.000 0.289 44 Y C 2.031 177.852 175.900 -0.132 0.000 1.146 44 Y CA 1.800 59.673 58.100 -0.378 0.000 1.182 44 Y CB 0.010 37.930 38.460 -0.901 0.000 0.983 44 Y HN -0.048 nan 8.280 nan 0.000 0.524 45 R N 0.158 120.623 120.500 -0.059 0.000 2.091 45 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 45 R C 2.247 178.545 176.300 -0.003 0.000 1.136 45 R CA 1.904 58.014 56.100 0.017 0.000 0.959 45 R CB -0.192 30.151 30.300 0.072 0.000 0.856 45 R HN 0.320 nan 8.270 nan 0.000 0.437 46 K N 0.544 120.911 120.400 -0.055 0.000 2.057 46 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 46 K C 2.003 178.562 176.600 -0.069 0.000 1.050 46 K CA 1.307 57.566 56.287 -0.046 0.000 0.935 46 K CB 0.012 32.479 32.500 -0.055 0.000 0.715 46 K HN 0.136 nan 8.250 nan 0.000 0.439 47 K N 0.019 120.339 120.400 -0.134 0.000 2.097 47 K HA -0.120 4.199 4.320 -0.000 0.000 0.205 47 K C 1.999 178.503 176.600 -0.160 0.000 1.050 47 K CA 1.157 57.352 56.287 -0.153 0.000 0.938 47 K CB -0.186 32.199 32.500 -0.191 0.000 0.718 47 K HN 0.050 nan 8.250 nan 0.000 0.442 48 F N 3.015 122.720 119.950 -0.408 0.000 2.113 48 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 48 F C 2.228 177.959 175.800 -0.114 0.000 1.103 48 F CA 1.404 59.224 58.000 -0.300 0.000 1.248 48 F CB -0.286 38.516 39.000 -0.330 0.000 0.999 48 F HN 0.060 nan 8.300 nan 0.000 0.475 49 N N 0.961 119.735 118.700 0.124 0.000 2.205 49 N HA -0.254 4.486 4.740 -0.000 0.000 0.186 49 N C 1.882 177.365 175.510 -0.045 0.000 1.015 49 N CA 1.525 54.615 53.050 0.066 0.000 0.862 49 N CB -0.337 38.208 38.487 0.097 0.000 0.986 49 N HN 0.423 nan 8.380 nan 0.000 0.429 50 K N 0.686 121.047 120.400 -0.066 0.000 2.062 50 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 50 K C 2.029 178.564 176.600 -0.108 0.000 1.051 50 K CA 0.834 57.077 56.287 -0.073 0.000 0.941 50 K CB 0.112 32.574 32.500 -0.063 0.000 0.719 50 K HN 0.106 nan 8.250 nan 0.000 0.440 51 K N 0.524 120.826 120.400 -0.163 0.000 2.057 51 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 51 K C 2.053 178.526 176.600 -0.211 0.000 1.049 51 K CA 1.121 57.295 56.287 -0.188 0.000 0.931 51 K CB -0.088 32.267 32.500 -0.240 0.000 0.714 51 K HN 0.168 nan 8.250 nan 0.000 0.440 52 I N 1.475 121.866 120.570 -0.299 0.000 2.179 52 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 52 I C 2.394 178.442 176.117 -0.115 0.000 1.088 52 I CA 1.380 62.541 61.300 -0.232 0.000 1.357 52 I CB -1.005 36.851 38.000 -0.240 0.000 1.051 52 I HN 0.316 nan 8.210 nan 0.000 0.409 53 E N 1.053 121.198 120.200 -0.092 0.000 2.171 53 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 53 E C 2.262 178.828 176.600 -0.057 0.000 0.997 53 E CA 1.200 57.564 56.400 -0.060 0.000 0.810 53 E CB 0.065 29.736 29.700 -0.049 0.000 0.738 53 E HN 0.393 nan 8.360 nan 0.000 0.467 54 R N -0.424 120.037 120.500 -0.066 0.000 2.189 54 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 54 R C 2.171 178.444 176.300 -0.046 0.000 1.074 54 R CA 0.861 56.930 56.100 -0.052 0.000 0.991 54 R CB 0.221 30.489 30.300 -0.053 0.000 0.883 54 R HN 0.146 nan 8.270 nan 0.000 0.457 55 V N -0.030 119.852 119.914 -0.053 0.000 2.575 55 V HA 0.168 4.288 4.120 -0.000 0.000 0.242 55 V C 0.683 176.759 176.094 -0.029 0.000 1.045 55 V CA 1.025 63.302 62.300 -0.039 0.000 1.065 55 V CB 0.317 32.114 31.823 -0.042 0.000 0.717 55 V HN 0.287 nan 8.190 nan 0.000 0.467 56 A N -0.600 122.200 122.820 -0.033 0.000 2.513 56 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 56 A C -1.181 176.379 177.584 -0.040 0.000 1.052 56 A CA -0.352 51.668 52.037 -0.028 0.000 0.714 56 A CB 1.506 20.500 19.000 -0.010 0.000 1.279 56 A HN -0.065 nan 8.150 nan 0.000 0.397 57 V N 2.781 122.664 119.914 -0.053 0.000 2.461 57 V HA 0.642 4.762 4.120 -0.000 0.000 0.275 57 V C 0.765 176.790 176.094 -0.114 0.000 1.047 57 V CA 0.758 63.013 62.300 -0.074 0.000 0.955 57 V CB 0.998 32.777 31.823 -0.073 0.000 0.988 57 V HN 1.215 nan 8.190 nan 0.000 0.471 58 T N 2.714 117.174 114.554 -0.157 0.000 2.883 58 T HA 0.575 4.924 4.350 -0.000 0.000 0.296 58 T C -2.128 172.306 174.700 -0.444 0.000 1.117 58 T CA -1.496 60.410 62.100 -0.323 0.000 1.006 58 T CB 2.297 70.994 68.868 -0.284 0.000 1.191 58 T HN 0.448 nan 8.240 nan 0.000 0.508 59 P HA 0.240 nan 4.420 nan 0.000 0.257 59 P C -0.502 176.523 177.300 -0.457 0.000 1.281 59 P CA -0.358 62.333 63.100 -0.682 0.000 0.826 59 P CB -0.028 31.166 31.700 -0.843 0.000 1.237 60 W N 1.229 122.540 121.300 0.019 0.000 2.253 60 W HA 0.307 4.967 4.660 -0.001 0.000 0.348 60 W C 0.868 177.410 176.519 0.039 0.000 1.229 60 W CA -1.167 56.194 57.345 0.026 0.000 1.335 60 W CB 0.464 29.943 29.460 0.031 0.000 1.165 60 W HN -0.145 nan 8.180 nan 0.000 0.631 61 N N 2.102 121.019 118.700 0.362 0.000 2.546 61 N HA 0.218 4.957 4.740 -0.000 0.000 0.238 61 N C -0.200 175.437 175.510 0.211 0.000 0.984 61 N CA -0.420 52.761 53.050 0.219 0.000 0.935 61 N CB 0.449 39.033 38.487 0.162 0.000 1.122 61 N HN 0.517 nan 8.380 nan 0.000 0.510 62 M N 2.132 121.877 119.600 0.242 0.000 2.719 62 M HA 0.059 4.539 4.480 -0.000 0.000 0.247 62 M C 0.129 176.564 176.300 0.224 0.000 1.287 62 M CA -0.273 55.186 55.300 0.265 0.000 1.004 62 M CB 0.054 32.890 32.600 0.394 0.000 1.514 62 M HN 0.484 nan 8.290 nan 0.000 0.462 63 D N 1.235 121.741 120.400 0.177 0.000 2.123 63 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 63 D C 1.735 178.137 176.300 0.170 0.000 0.992 63 D CA 1.452 55.553 54.000 0.168 0.000 0.833 63 D CB 0.013 40.919 40.800 0.176 0.000 0.954 63 D HN 0.329 nan 8.370 nan 0.000 0.455 64 M N 0.319 120.015 119.600 0.159 0.000 2.175 64 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 64 M C 1.785 178.176 176.300 0.152 0.000 1.063 64 M CA 0.915 56.339 55.300 0.207 0.000 1.119 64 M CB -0.367 32.319 32.600 0.143 0.000 1.377 64 M HN 0.040 nan 8.290 nan 0.000 0.415 65 L N 0.343 121.609 121.223 0.071 0.000 2.083 65 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 65 L C 2.273 178.995 176.870 -0.247 0.000 1.083 65 L CA 2.140 56.989 54.840 0.014 0.000 0.752 65 L CB -1.281 40.878 42.059 0.167 0.000 0.899 65 L HN 0.333 nan 8.230 nan 0.000 0.433 66 A N -0.816 121.709 122.820 -0.493 0.000 1.933 66 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 66 A C 1.960 179.555 177.584 0.018 0.000 1.175 66 A CA 1.771 53.362 52.037 -0.743 0.000 0.628 66 A CB -0.753 18.002 19.000 -0.408 0.000 0.814 66 A HN 0.519 nan 8.150 nan 0.000 0.444 67 D N 0.214 120.723 120.400 0.182 0.000 2.117 67 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 67 D C 1.857 178.424 176.300 0.444 0.000 0.987 67 D CA 1.251 55.475 54.000 0.374 0.000 0.829 67 D CB -0.391 40.716 40.800 0.511 0.000 0.961 67 D HN 0.540 nan 8.370 nan 0.000 0.460 68 I N 0.857 121.640 120.570 0.355 0.000 2.226 68 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 68 I C 2.255 178.525 176.117 0.255 0.000 1.100 68 I CA 1.092 62.590 61.300 0.331 0.000 1.374 68 I CB -0.434 37.645 38.000 0.131 0.000 1.057 68 I HN -0.034 nan 8.210 nan 0.000 0.413 69 T N 0.811 115.485 114.554 0.199 0.000 2.788 69 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 69 T C 1.677 176.448 174.700 0.118 0.000 1.044 69 T CA 1.323 63.554 62.100 0.220 0.000 1.139 69 T CB -0.352 68.678 68.868 0.270 0.000 0.867 69 T HN 0.212 nan 8.240 nan 0.000 0.454 70 F N 0.958 120.796 119.950 -0.187 0.000 2.163 70 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 70 F C 2.097 177.872 175.800 -0.042 0.000 1.094 70 F CA 0.131 57.865 58.000 -0.443 0.000 1.290 70 F CB -0.707 37.959 39.000 -0.557 0.000 1.017 70 F HN 0.165 nan 8.300 nan 0.000 0.483 71 Y N 0.756 121.028 120.300 -0.046 0.000 2.128 71 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 71 Y C 2.502 178.179 175.900 -0.371 0.000 1.154 71 Y CA 1.958 59.832 58.100 -0.376 0.000 1.149 71 Y CB -1.014 36.868 38.460 -0.964 0.000 0.976 71 Y HN 0.017 nan 8.280 nan 0.000 0.505 72 S N -0.140 115.368 115.700 -0.321 0.000 2.419 72 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 72 S C 1.913 176.339 174.600 -0.291 0.000 1.016 72 S CA 1.371 59.397 58.200 -0.290 0.000 0.974 72 S CB -0.299 62.919 63.200 0.029 0.000 0.786 72 S HN 0.669 nan 8.310 nan 0.000 0.492 73 E N 0.599 120.634 120.200 -0.274 0.000 2.122 73 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 73 E C 1.843 178.201 176.600 -0.404 0.000 0.977 73 E CA 0.622 56.866 56.400 -0.261 0.000 0.820 73 E CB 0.114 29.708 29.700 -0.176 0.000 0.770 73 E HN 0.270 nan 8.360 nan 0.000 0.462 74 V N 1.014 120.590 119.914 -0.563 0.000 2.283 74 V HA -0.131 3.988 4.120 -0.000 0.000 0.243 74 V C 1.050 176.714 176.094 -0.717 0.000 1.039 74 V CA 1.256 63.204 62.300 -0.587 0.000 1.016 74 V CB -0.211 31.300 31.823 -0.520 0.000 0.650 74 V HN 0.202 nan 8.190 nan 0.000 0.449 75 E N 1.038 120.853 120.200 -0.642 0.000 2.217 75 E HA 0.071 4.421 4.350 -0.000 0.000 0.279 75 E C 0.677 176.951 176.600 -0.543 0.000 1.068 75 E CA 0.120 56.147 56.400 -0.622 0.000 0.882 75 E CB 0.681 29.908 29.700 -0.788 0.000 1.039 75 E HN 0.124 nan 8.360 nan 0.000 0.418 76 K N 4.143 124.257 120.400 -0.477 0.000 2.374 76 K HA 0.162 4.482 4.320 -0.000 0.000 0.196 76 K C 0.246 176.827 176.600 -0.032 0.000 1.023 76 K CA 0.162 56.321 56.287 -0.213 0.000 1.103 76 K CB 0.476 32.897 32.500 -0.133 0.000 0.848 76 K HN 0.414 nan 8.250 nan 0.000 0.528 77 R N 0.644 121.159 120.500 0.025 0.000 2.696 77 R HA 0.253 4.593 4.340 -0.000 0.000 0.355 77 R C 0.169 176.485 176.300 0.027 0.000 1.138 77 R CA 0.018 56.159 56.100 0.069 0.000 1.059 77 R CB 0.896 31.279 30.300 0.139 0.000 1.380 77 R HN 0.177 nan 8.270 nan 0.000 0.578 78 G N 0.988 109.766 108.800 -0.037 0.000 2.331 78 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.402 78 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.402 78 G C -1.788 173.103 174.900 -0.015 0.000 1.275 78 G CA -0.978 44.122 45.100 -0.001 0.000 1.003 78 G HN 0.117 nan 8.290 nan 0.000 0.500 79 F N 1.038 120.963 119.950 -0.042 0.000 2.539 79 F HA 0.769 5.296 4.527 -0.000 0.000 0.318 79 F C -0.591 175.352 175.800 0.237 0.000 1.135 79 F CA -0.630 57.400 58.000 0.050 0.000 0.915 79 F CB 2.185 41.231 39.000 0.077 0.000 1.176 79 F HN 0.905 nan 8.300 nan 0.000 0.440 80 H N 4.317 123.224 119.070 -0.273 0.000 3.083 80 H HA 0.771 5.327 4.556 -0.000 0.000 0.339 80 H C -1.912 173.342 175.328 -0.123 0.000 1.020 80 H CA -0.198 55.799 56.048 -0.085 0.000 1.360 80 H CB 1.462 31.188 29.762 -0.060 0.000 1.811 80 H HN 0.933 nan 8.280 nan 0.000 0.493 81 A N 3.220 125.797 122.820 -0.405 0.000 2.566 81 A HA 0.673 4.993 4.320 -0.000 0.000 0.292 81 A C -1.874 175.789 177.584 0.133 0.000 1.112 81 A CA -0.765 51.207 52.037 -0.108 0.000 0.707 81 A CB 1.362 20.386 19.000 0.041 0.000 1.302 81 A HN 0.431 nan 8.150 nan 0.000 0.409 82 W N -0.367 120.901 121.300 -0.053 0.000 2.781 82 W HA 0.704 5.364 4.660 -0.001 0.000 0.345 82 W C -1.072 175.368 176.519 -0.131 0.000 1.085 82 W CA -0.976 56.336 57.345 -0.056 0.000 1.198 82 W CB 1.867 31.340 29.460 0.021 0.000 1.423 82 W HN 0.571 nan 8.180 nan 0.000 0.532 83 L N 3.566 124.843 121.223 0.090 0.000 2.409 83 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 83 L C 0.538 177.362 176.870 -0.075 0.000 0.980 83 L CA -1.042 53.747 54.840 -0.086 0.000 0.826 83 L CB 1.222 43.222 42.059 -0.097 0.000 1.268 83 L HN 0.576 nan 8.230 nan 0.000 0.407 84 K N 3.572 123.905 120.400 -0.112 0.000 3.071 84 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 84 K C 0.731 177.295 176.600 -0.061 0.000 0.977 84 K CA 1.103 57.343 56.287 -0.080 0.000 0.721 84 K CB -2.525 29.932 32.500 -0.071 0.000 1.293 84 K HN 1.763 nan 8.250 nan 0.000 0.475 85 G N -0.866 107.928 108.800 -0.010 0.000 2.225 85 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 85 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 85 G C -0.221 174.443 174.900 -0.394 0.000 0.988 85 G CA 0.517 45.570 45.100 -0.079 0.000 0.625 85 G HN 0.638 nan 8.290 nan 0.000 0.527 86 D N 0.417 120.634 120.400 -0.305 0.000 2.299 86 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 86 D C 0.134 176.218 176.300 -0.360 0.000 0.982 86 D CA -0.702 53.050 54.000 -0.413 0.000 0.924 86 D CB 0.674 41.345 40.800 -0.215 0.000 1.238 86 D HN 0.207 nan 8.370 nan 0.000 0.484 87 N N -0.124 118.352 118.700 -0.374 0.000 2.412 87 N HA 0.332 5.072 4.740 -0.000 0.000 0.258 87 N C -0.623 174.915 175.510 0.046 0.000 1.236 87 N CA 0.273 53.278 53.050 -0.075 0.000 0.882 87 N CB 0.593 39.089 38.487 0.014 0.000 1.066 87 N HN 0.365 nan 8.380 nan 0.000 0.465 88 A N 1.191 124.099 122.820 0.148 0.000 2.371 88 A HA 0.592 4.912 4.320 -0.000 0.000 0.311 88 A C 0.260 178.013 177.584 0.282 0.000 1.068 88 A CA -0.872 51.268 52.037 0.172 0.000 0.744 88 A CB 0.611 19.704 19.000 0.156 0.000 1.239 88 A HN 0.627 nan 8.150 nan 0.000 0.435 89 T N -1.272 113.439 114.554 0.261 0.000 2.788 89 T HA 0.180 4.529 4.350 -0.000 0.000 0.287 89 T C 0.898 175.832 174.700 0.391 0.000 1.007 89 T CA 0.219 62.512 62.100 0.322 0.000 1.005 89 T CB 0.396 69.401 68.868 0.229 0.000 1.012 89 T HN 0.855 nan 8.240 nan 0.000 0.530 90 W N 1.505 122.832 121.300 0.044 0.000 2.321 90 W HA -0.142 4.518 4.660 0.000 0.000 0.306 90 W C 2.747 179.333 176.519 0.112 0.000 1.217 90 W CA 1.492 58.689 57.345 -0.248 0.000 1.257 90 W CB -0.133 28.988 29.460 -0.565 0.000 1.145 90 W HN 0.800 nan 8.180 nan 0.000 0.509 91 R N 0.443 121.099 120.500 0.260 0.000 2.066 91 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 91 R C 2.109 178.456 176.300 0.078 0.000 1.131 91 R CA 2.080 58.235 56.100 0.092 0.000 0.955 91 R CB -0.537 29.865 30.300 0.169 0.000 0.851 91 R HN 0.269 nan 8.270 nan 0.000 0.432 92 E N -0.278 119.999 120.200 0.128 0.000 2.153 92 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 92 E C 1.921 178.601 176.600 0.133 0.000 0.988 92 E CA 1.336 57.808 56.400 0.120 0.000 0.811 92 E CB 0.102 29.875 29.700 0.122 0.000 0.746 92 E HN 0.178 nan 8.360 nan 0.000 0.466 93 V N 0.531 120.535 119.914 0.150 0.000 2.453 93 V HA -0.219 3.900 4.120 -0.000 0.000 0.247 93 V C 1.742 177.870 176.094 0.056 0.000 1.048 93 V CA 1.853 64.246 62.300 0.156 0.000 1.049 93 V CB -0.494 31.502 31.823 0.288 0.000 0.672 93 V HN 0.262 nan 8.190 nan 0.000 0.457 94 H N -0.752 118.273 119.070 -0.075 0.000 2.389 94 H HA -0.095 4.461 4.556 0.000 0.000 0.299 94 H C 2.191 177.490 175.328 -0.048 0.000 1.081 94 H CA 1.766 57.727 56.048 -0.144 0.000 1.345 94 H CB -0.092 29.427 29.762 -0.405 0.000 1.393 94 H HN 0.205 nan 8.280 nan 0.000 0.520 95 V N 0.263 120.230 119.914 0.089 0.000 2.407 95 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 95 V C 1.985 178.112 176.094 0.055 0.000 1.055 95 V CA 1.924 64.260 62.300 0.060 0.000 1.049 95 V CB -0.618 31.243 31.823 0.063 0.000 0.662 95 V HN 0.513 nan 8.190 nan 0.000 0.455 96 Y N 1.569 121.859 120.300 -0.018 0.000 2.200 96 Y HA -0.144 4.406 4.550 -0.001 0.000 0.290 96 Y C 2.342 178.219 175.900 -0.039 0.000 1.137 96 Y CA 1.454 59.537 58.100 -0.029 0.000 1.163 96 Y CB -0.514 37.932 38.460 -0.024 0.000 0.988 96 Y HN 0.136 nan 8.280 nan 0.000 0.518 97 A N 0.531 123.289 122.820 -0.103 0.000 1.972 97 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 97 A C 2.317 179.794 177.584 -0.179 0.000 1.169 97 A CA 1.660 53.597 52.037 -0.168 0.000 0.635 97 A CB -0.999 17.982 19.000 -0.031 0.000 0.810 97 A HN 0.596 nan 8.150 nan 0.000 0.446 98 L N -1.429 119.717 121.223 -0.129 0.000 2.072 98 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 98 L C 2.819 179.557 176.870 -0.219 0.000 1.079 98 L CA 1.447 56.208 54.840 -0.132 0.000 0.752 98 L CB -0.399 41.616 42.059 -0.074 0.000 0.906 98 L HN 0.454 nan 8.230 nan 0.000 0.436 99 R N 0.057 120.422 120.500 -0.225 0.000 2.115 99 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 99 R C 2.057 178.177 176.300 -0.301 0.000 1.111 99 R CA 1.041 57.000 56.100 -0.236 0.000 0.976 99 R CB 0.068 30.265 30.300 -0.172 0.000 0.870 99 R HN 0.248 nan 8.270 nan 0.000 0.445 100 I N 0.846 121.167 120.570 -0.414 0.000 3.578 100 I HA -0.108 4.062 4.170 -0.000 0.000 0.295 100 I C 1.747 177.702 176.117 -0.270 0.000 1.280 100 I CA 0.530 61.593 61.300 -0.395 0.000 1.347 100 I CB -0.213 37.381 38.000 -0.677 0.000 1.051 100 I HN 0.324 nan 8.210 nan 0.000 0.460 101 M N 0.517 119.952 119.600 -0.275 0.000 2.267 101 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 101 M C 1.747 177.894 176.300 -0.256 0.000 1.063 101 M CA 2.014 57.183 55.300 -0.218 0.000 1.090 101 M CB -0.115 32.326 32.600 -0.265 0.000 1.392 101 M HN 0.297 nan 8.290 nan 0.000 0.422 102 T N -2.589 111.730 114.554 -0.392 0.000 3.129 102 T HA 0.127 4.477 4.350 -0.000 0.000 0.251 102 T C 0.360 175.006 174.700 -0.091 0.000 1.117 102 T CA -0.075 61.807 62.100 -0.364 0.000 1.034 102 T CB -0.145 68.423 68.868 -0.500 0.000 0.968 102 T HN 0.008 nan 8.240 nan 0.000 0.526 103 K N 3.166 123.521 120.400 -0.076 0.000 2.234 103 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 103 K C -1.296 175.321 176.600 0.027 0.000 1.039 103 K CA -2.592 53.679 56.287 -0.027 0.000 0.928 103 K CB 1.238 33.706 32.500 -0.053 0.000 1.039 103 K HN -0.040 nan 8.250 nan 0.000 0.470 104 P HA -0.161 nan 4.420 nan 0.000 0.216 104 P C -0.501 176.827 177.300 0.046 0.000 1.153 104 P CA 1.154 64.289 63.100 0.058 0.000 0.848 104 P CB 0.302 32.031 31.700 0.048 0.000 0.787 105 N N 0.091 118.808 118.700 0.028 0.000 2.515 105 N HA 0.190 4.930 4.740 -0.000 0.000 0.279 105 N C -0.133 175.392 175.510 0.025 0.000 1.164 105 N CA 0.292 53.357 53.050 0.025 0.000 0.982 105 N CB 0.799 39.294 38.487 0.014 0.000 1.170 105 N HN -0.058 nan 8.380 nan 0.000 0.474 106 T N 1.413 115.989 114.554 0.037 0.000 2.807 106 T HA 0.406 4.756 4.350 -0.000 0.000 0.279 106 T C 0.445 175.163 174.700 0.031 0.000 0.993 106 T CA -0.589 61.540 62.100 0.048 0.000 0.970 106 T CB 0.972 69.895 68.868 0.092 0.000 0.950 106 T HN 0.151 nan 8.240 nan 0.000 0.441 107 L N 3.412 124.629 121.223 -0.010 0.000 2.367 107 L HA 0.335 4.675 4.340 -0.000 0.000 0.275 107 L C 0.482 177.290 176.870 -0.104 0.000 1.129 107 L CA -0.582 54.205 54.840 -0.088 0.000 0.839 107 L CB 0.458 42.409 42.059 -0.181 0.000 1.133 107 L HN 0.550 nan 8.230 nan 0.000 0.453 108 D N 1.228 121.589 120.400 -0.065 0.000 2.432 108 D HA 0.291 4.931 4.640 -0.000 0.000 0.258 108 D C -0.866 175.303 176.300 -0.218 0.000 1.146 108 D CA -0.104 53.933 54.000 0.061 0.000 1.015 108 D CB 1.055 41.983 40.800 0.214 0.000 1.107 108 D HN 0.205 nan 8.370 nan 0.000 0.529 109 W N -0.001 121.210 121.300 -0.148 0.000 2.551 109 W HA 0.483 5.143 4.660 0.001 0.000 0.330 109 W C -0.037 176.467 176.519 -0.025 0.000 1.063 109 W CA -0.324 56.902 57.345 -0.199 0.000 1.222 109 W CB 1.354 30.556 29.460 -0.429 0.000 1.349 109 W HN -0.031 nan 8.180 nan 0.000 0.536 110 S N 1.364 117.179 115.700 0.190 0.000 2.569 110 S HA 0.507 4.977 4.470 -0.000 0.000 0.280 110 S C -0.777 173.895 174.600 0.120 0.000 1.111 110 S CA -1.059 57.227 58.200 0.143 0.000 0.887 110 S CB 2.015 65.254 63.200 0.064 0.000 1.095 110 S HN 0.483 nan 8.310 nan 0.000 0.476 111 R N 1.873 122.428 120.500 0.093 0.000 2.543 111 R HA 0.558 4.898 4.340 -0.000 0.000 0.277 111 R C -0.471 175.839 176.300 0.015 0.000 1.074 111 R CA -0.072 56.060 56.100 0.054 0.000 1.076 111 R CB 0.064 30.394 30.300 0.050 0.000 0.993 111 R HN 0.707 nan 8.270 nan 0.000 0.459 112 I N -0.814 119.743 120.570 -0.021 0.000 3.174 112 I HA 0.390 4.560 4.170 -0.000 0.000 0.313 112 I C -1.112 174.973 176.117 -0.052 0.000 1.155 112 I CA -1.471 59.805 61.300 -0.041 0.000 0.977 112 I CB 2.224 40.180 38.000 -0.073 0.000 1.248 112 I HN 0.391 nan 8.210 nan 0.000 0.453 113 Q N 2.160 121.936 119.800 -0.040 0.000 2.259 113 Q HA 0.276 4.615 4.340 -0.000 0.000 0.246 113 Q C -0.687 175.280 176.000 -0.056 0.000 0.920 113 Q CA -0.477 55.303 55.803 -0.039 0.000 0.895 113 Q CB 1.442 30.170 28.738 -0.016 0.000 1.220 113 Q HN 0.576 nan 8.270 nan 0.000 0.439 114 K N 2.950 123.313 120.400 -0.061 0.000 2.472 114 K HA 0.081 4.401 4.320 -0.000 0.000 0.280 114 K C -2.121 174.506 176.600 0.044 0.000 1.028 114 K CA -0.982 55.282 56.287 -0.039 0.000 1.045 114 K CB 0.080 32.585 32.500 0.009 0.000 0.902 114 K HN 0.224 nan 8.250 nan 0.000 0.478 115 P HA 0.128 nan 4.420 nan 0.000 0.268 115 P C -0.925 176.510 177.300 0.225 0.000 1.205 115 P CA 0.038 63.258 63.100 0.199 0.000 0.771 115 P CB 0.781 32.696 31.700 0.359 0.000 0.858 116 R N 0.000 120.583 120.500 0.138 0.000 2.786 116 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 116 R CA 0.000 56.163 56.100 0.106 0.000 0.921 116 R CB 0.000 30.362 30.300 0.103 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535