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 1hfx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQLTKcALSH ELNDLAGYRD ITLPEWLcII FHISGYDTQA IVKNSDHKEY DATA SEQUENCE GLFQINDKDF cESSTTVQSR NIcDIScDKL LDDDLTDDIM cVKKILDIKG DATA SEQUENCE IDYWLAHKPL cSDKLEQWYc EAQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.041 0.000 0.988 1 K CA 0.000 56.305 56.287 0.030 0.000 0.838 1 K CB 0.000 32.513 32.500 0.021 0.000 1.064 2 Q N 4.749 124.578 119.800 0.047 0.000 2.322 2 Q HA 0.490 4.832 4.340 0.003 0.000 0.256 2 Q C -1.152 174.891 176.000 0.072 0.000 0.960 2 Q CA -0.218 55.631 55.803 0.076 0.000 0.934 2 Q CB 0.709 29.493 28.738 0.077 0.000 1.200 2 Q HN 0.634 nan 8.270 nan 0.000 0.435 3 L N 2.327 123.602 121.223 0.087 0.000 2.400 3 L HA 0.656 4.998 4.340 0.003 0.000 0.264 3 L C 0.526 177.407 176.870 0.018 0.000 1.061 3 L CA -0.918 53.931 54.840 0.016 0.000 0.799 3 L CB 1.578 43.606 42.059 -0.053 0.000 1.240 3 L HN 0.761 nan 8.230 nan 0.000 0.461 4 T N -3.547 110.958 114.554 -0.081 0.000 2.950 4 T HA 0.261 4.613 4.350 0.003 0.000 0.288 4 T C 0.638 175.165 174.700 -0.288 0.000 1.035 4 T CA -0.867 61.185 62.100 -0.079 0.000 1.028 4 T CB 1.999 70.847 68.868 -0.034 0.000 1.109 4 T HN 0.605 nan 8.240 nan 0.000 0.514 5 K N -0.220 120.046 120.400 -0.223 0.000 2.044 5 K HA -0.135 4.187 4.320 0.003 0.000 0.210 5 K C 2.059 178.600 176.600 -0.098 0.000 1.049 5 K CA 1.823 57.974 56.287 -0.227 0.000 0.927 5 K CB -0.585 31.952 32.500 0.062 0.000 0.713 5 K HN 0.739 nan 8.250 nan 0.000 0.443 6 c N 0.033 118.614 118.600 -0.032 0.000 2.446 6 c HA -0.020 4.552 4.570 0.003 0.000 0.277 6 c C 2.856 176.944 174.090 -0.003 0.000 1.275 6 c CA 0.839 57.185 56.329 0.029 0.000 1.727 6 c CB -0.884 41.632 42.510 0.010 0.000 2.010 6 c HN 0.662 nan 8.230 nan 0.000 0.486 7 A N -0.156 122.601 122.820 -0.106 0.000 1.929 7 A HA -0.062 4.260 4.320 0.003 0.000 0.216 7 A C 2.009 179.564 177.584 -0.048 0.000 1.176 7 A CA 1.231 53.185 52.037 -0.138 0.000 0.628 7 A CB -0.556 18.369 19.000 -0.124 0.000 0.816 7 A HN 0.464 nan 8.150 nan 0.000 0.444 8 L N 0.957 122.118 121.223 -0.103 0.000 2.046 8 L HA -0.138 4.204 4.340 0.003 0.000 0.208 8 L C 2.797 179.656 176.870 -0.020 0.000 1.077 8 L CA 2.672 57.440 54.840 -0.120 0.000 0.747 8 L CB -0.695 41.173 42.059 -0.318 0.000 0.896 8 L HN 0.517 nan 8.230 nan 0.000 0.432 9 S N -1.975 113.750 115.700 0.043 0.000 2.400 9 S HA -0.259 4.213 4.470 0.003 0.000 0.232 9 S C 1.922 176.584 174.600 0.104 0.000 1.025 9 S CA 1.405 59.665 58.200 0.100 0.000 0.993 9 S CB -0.877 62.412 63.200 0.149 0.000 0.808 9 S HN 0.606 nan 8.310 nan 0.000 0.478 10 H N 1.546 120.610 119.070 -0.010 0.000 2.363 10 H HA 0.207 4.754 4.556 -0.015 0.000 0.301 10 H C 2.217 177.536 175.328 -0.014 0.000 1.074 10 H CA 1.629 57.673 56.048 -0.006 0.000 1.354 10 H CB -0.323 29.433 29.762 -0.011 0.000 1.397 10 H HN 0.574 nan 8.280 nan 0.000 0.516 11 E N -0.145 120.116 120.200 0.103 0.000 2.347 11 E HA -0.070 4.281 4.350 0.003 0.000 0.196 11 E C 0.542 177.144 176.600 0.004 0.000 1.008 11 E CA 0.281 56.703 56.400 0.036 0.000 0.852 11 E CB 0.201 29.907 29.700 0.010 0.000 0.783 11 E HN 0.196 nan 8.360 nan 0.000 0.505 12 L N 1.070 122.292 121.223 -0.001 0.000 2.653 12 L HA 0.049 4.391 4.340 0.003 0.000 0.231 12 L C 1.391 178.247 176.870 -0.023 0.000 1.153 12 L CA 0.493 55.313 54.840 -0.034 0.000 0.933 12 L CB -0.610 41.425 42.059 -0.041 0.000 1.175 12 L HN 0.137 nan 8.230 nan 0.000 0.473 13 N N -1.072 117.623 118.700 -0.009 0.000 2.192 13 N HA -0.276 4.466 4.740 0.003 0.000 0.188 13 N C 1.412 176.920 175.510 -0.004 0.000 1.013 13 N CA 1.765 54.812 53.050 -0.005 0.000 0.863 13 N CB -0.189 38.288 38.487 -0.017 0.000 0.990 13 N HN 0.219 nan 8.380 nan 0.000 0.430 14 D N -1.475 118.909 120.400 -0.027 0.000 2.349 14 D HA 0.039 4.681 4.640 0.003 0.000 0.215 14 D C 1.386 177.654 176.300 -0.053 0.000 1.016 14 D CA -0.064 53.917 54.000 -0.032 0.000 0.870 14 D CB 0.139 40.908 40.800 -0.051 0.000 0.917 14 D HN 0.314 nan 8.370 nan 0.000 0.524 15 L N 0.353 121.527 121.223 -0.083 0.000 2.221 15 L HA 0.438 4.780 4.340 0.003 0.000 0.202 15 L C 0.731 177.643 176.870 0.071 0.000 1.074 15 L CA 0.406 55.171 54.840 -0.126 0.000 0.795 15 L CB -0.761 41.083 42.059 -0.358 0.000 0.960 15 L HN -0.082 nan 8.230 nan 0.000 0.458 16 A N -0.253 122.629 122.820 0.104 0.000 2.567 16 A HA 0.385 4.707 4.320 0.003 0.000 0.240 16 A C 1.484 179.180 177.584 0.187 0.000 1.053 16 A CA 0.717 52.882 52.037 0.213 0.000 0.755 16 A CB -0.991 18.105 19.000 0.161 0.000 0.978 16 A HN 1.175 nan 8.150 nan 0.000 0.507 17 G N 0.795 109.715 108.800 0.201 0.000 2.258 17 G HA2 -0.275 3.687 3.960 0.003 0.000 0.233 17 G HA3 -0.275 3.687 3.960 0.003 0.000 0.233 17 G C 0.254 175.247 174.900 0.154 0.000 1.006 17 G CA 0.404 45.589 45.100 0.141 0.000 0.620 17 G HN 1.392 nan 8.290 nan 0.000 0.511 18 Y N 3.034 123.388 120.300 0.089 0.000 2.544 18 Y HA 0.429 4.980 4.550 0.002 0.000 0.330 18 Y C 1.527 177.475 175.900 0.079 0.000 1.136 18 Y CA 0.611 58.754 58.100 0.071 0.000 1.417 18 Y CB 0.402 38.899 38.460 0.062 0.000 1.229 18 Y HN 0.328 nan 8.280 nan 0.000 0.532 19 R N 3.793 124.129 120.500 -0.275 0.000 3.641 19 R HA -0.267 4.074 4.340 0.003 0.000 0.286 19 R C -0.388 175.885 176.300 -0.045 0.000 1.153 19 R CA 1.157 57.166 56.100 -0.151 0.000 0.775 19 R CB -2.081 28.197 30.300 -0.036 0.000 1.215 19 R HN 1.030 nan 8.270 nan 0.000 0.474 20 D N -1.156 119.226 120.400 -0.030 0.000 2.911 20 D HA -0.215 4.427 4.640 0.003 0.000 0.227 20 D C 0.116 176.401 176.300 -0.026 0.000 1.164 20 D CA 1.374 55.364 54.000 -0.016 0.000 0.782 20 D CB -0.628 40.154 40.800 -0.031 0.000 1.094 20 D HN 0.289 nan 8.370 nan 0.000 0.425 21 I N 1.600 122.163 120.570 -0.012 0.000 2.304 21 I HA 0.125 4.297 4.170 0.003 0.000 0.291 21 I C 1.646 177.739 176.117 -0.040 0.000 1.018 21 I CA -0.405 60.810 61.300 -0.142 0.000 1.260 21 I CB 0.611 38.404 38.000 -0.344 0.000 1.390 21 I HN -0.083 nan 8.210 nan 0.000 0.475 22 T N 3.468 117.979 114.554 -0.073 0.000 2.828 22 T HA 0.213 4.565 4.350 0.003 0.000 0.290 22 T C 1.402 176.149 174.700 0.078 0.000 1.019 22 T CA -0.603 61.511 62.100 0.023 0.000 1.031 22 T CB 1.532 70.402 68.868 0.003 0.000 1.001 22 T HN 0.489 nan 8.240 nan 0.000 0.531 23 L N 1.556 122.863 121.223 0.141 0.000 2.012 23 L HA 0.007 4.349 4.340 0.003 0.000 0.210 23 L C -0.384 176.526 176.870 0.067 0.000 1.073 23 L CA 1.878 56.823 54.840 0.175 0.000 0.748 23 L CB -1.490 40.680 42.059 0.185 0.000 0.891 23 L HN 0.624 nan 8.230 nan 0.000 0.431 24 P HA -0.204 nan 4.420 nan 0.000 0.218 24 P C 1.289 178.476 177.300 -0.188 0.000 1.149 24 P CA 1.401 64.382 63.100 -0.198 0.000 0.817 24 P CB -0.022 31.372 31.700 -0.511 0.000 0.785 25 E N -0.699 119.383 120.200 -0.197 0.000 2.072 25 E HA -0.170 4.182 4.350 0.003 0.000 0.191 25 E C 1.976 178.386 176.600 -0.315 0.000 0.985 25 E CA 0.985 57.203 56.400 -0.304 0.000 0.801 25 E CB -0.484 29.017 29.700 -0.331 0.000 0.750 25 E HN 0.226 nan 8.360 nan 0.000 0.452 26 W N 0.633 121.830 121.300 -0.171 0.000 2.358 26 W HA -0.111 4.548 4.660 -0.001 0.000 0.303 26 W C 2.139 178.574 176.519 -0.141 0.000 1.208 26 W CA 0.456 57.712 57.345 -0.148 0.000 1.274 26 W CB -0.046 29.370 29.460 -0.074 0.000 1.138 26 W HN 0.129 nan 8.180 nan 0.000 0.515 27 L N -0.940 120.364 121.223 0.135 0.000 2.083 27 L HA -0.259 4.083 4.340 0.003 0.000 0.209 27 L C 2.531 179.295 176.870 -0.177 0.000 1.083 27 L CA 1.027 55.957 54.840 0.150 0.000 0.752 27 L CB -1.135 41.063 42.059 0.232 0.000 0.899 27 L HN 0.171 nan 8.230 nan 0.000 0.433 28 c N 0.509 118.634 118.600 -0.791 0.000 2.462 28 c HA -0.137 4.434 4.570 0.003 0.000 0.278 28 c C 2.735 176.535 174.090 -0.483 0.000 1.253 28 c CA 0.594 56.028 56.329 -1.490 0.000 1.713 28 c CB -0.597 41.006 42.510 -1.512 0.000 2.049 28 c HN 0.414 nan 8.230 nan 0.000 0.477 29 I N 0.871 121.266 120.570 -0.291 0.000 2.127 29 I HA -0.214 3.958 4.170 0.003 0.000 0.241 29 I C 2.386 178.537 176.117 0.056 0.000 1.075 29 I CA 2.022 63.257 61.300 -0.109 0.000 1.334 29 I CB -0.447 37.481 38.000 -0.121 0.000 1.040 29 I HN 0.342 nan 8.210 nan 0.000 0.405 30 I N -0.138 120.502 120.570 0.117 0.000 2.226 30 I HA -0.325 3.847 4.170 0.003 0.000 0.245 30 I C 2.499 178.624 176.117 0.014 0.000 1.100 30 I CA 1.440 62.803 61.300 0.105 0.000 1.374 30 I CB -0.406 37.660 38.000 0.111 0.000 1.057 30 I HN 0.165 nan 8.210 nan 0.000 0.413 31 F N 1.468 121.277 119.950 -0.236 0.000 2.134 31 F HA -0.248 4.284 4.527 0.008 0.000 0.299 31 F C 2.477 178.114 175.800 -0.271 0.000 1.097 31 F CA 1.899 59.536 58.000 -0.604 0.000 1.264 31 F CB -0.513 38.143 39.000 -0.574 0.000 1.001 31 F HN 0.066 nan 8.300 nan 0.000 0.479 32 H N -0.168 118.759 119.070 -0.239 0.000 2.353 32 H HA -0.088 4.469 4.556 0.002 0.000 0.300 32 H C 2.197 177.408 175.328 -0.195 0.000 1.090 32 H CA 2.406 58.328 56.048 -0.210 0.000 1.327 32 H CB -0.375 29.340 29.762 -0.078 0.000 1.383 32 H HN 0.485 nan 8.280 nan 0.000 0.508 33 I N -2.119 118.460 120.570 0.016 0.000 3.427 33 I HA 0.083 4.255 4.170 0.003 0.000 0.288 33 I C 1.321 177.416 176.117 -0.037 0.000 1.249 33 I CA 1.170 62.484 61.300 0.024 0.000 1.421 33 I CB 0.361 38.450 38.000 0.149 0.000 1.086 33 I HN 0.187 nan 8.210 nan 0.000 0.448 34 S N -0.628 115.008 115.700 -0.107 0.000 2.744 34 S HA 0.362 4.834 4.470 0.003 0.000 0.265 34 S C 1.495 175.989 174.600 -0.177 0.000 1.065 34 S CA 0.309 58.450 58.200 -0.098 0.000 1.191 34 S CB 0.345 63.527 63.200 -0.031 0.000 1.150 34 S HN 0.738 nan 8.310 nan 0.000 0.646 35 G N 1.345 109.905 108.800 -0.400 0.000 2.203 35 G HA2 -0.330 3.632 3.960 0.003 0.000 0.263 35 G HA3 -0.330 3.632 3.960 0.003 0.000 0.263 35 G C 0.340 175.166 174.900 -0.124 0.000 1.012 35 G CA 0.337 45.108 45.100 -0.549 0.000 0.749 35 G HN 0.912 nan 8.290 nan 0.000 0.512 36 Y N -2.457 117.862 120.300 0.032 0.000 4.490 36 Y HA -0.161 4.393 4.550 0.006 0.000 0.233 36 Y C 0.739 176.644 175.900 0.008 0.000 1.101 36 Y CA 0.439 58.569 58.100 0.051 0.000 2.010 36 Y CB -2.185 36.366 38.460 0.152 0.000 1.622 36 Y HN 0.589 nan 8.280 nan 0.000 0.675 37 D N 0.464 120.932 120.400 0.114 0.000 2.373 37 D HA 0.352 4.994 4.640 0.003 0.000 0.227 37 D C 1.247 177.572 176.300 0.041 0.000 1.091 37 D CA 0.515 54.554 54.000 0.065 0.000 0.840 37 D CB 1.093 41.912 40.800 0.031 0.000 1.060 37 D HN 0.234 nan 8.370 nan 0.000 0.502 38 T N 0.987 115.564 114.554 0.039 0.000 2.977 38 T HA -0.165 4.187 4.350 0.003 0.000 0.271 38 T C 1.174 175.909 174.700 0.059 0.000 1.105 38 T CA 1.057 63.178 62.100 0.035 0.000 1.116 38 T CB -0.077 68.811 68.868 0.033 0.000 0.878 38 T HN 0.445 nan 8.240 nan 0.000 0.509 39 Q N 0.781 120.613 119.800 0.055 0.000 2.222 39 Q HA 0.539 4.881 4.340 0.003 0.000 0.206 39 Q C 0.476 176.511 176.000 0.058 0.000 0.877 39 Q CA -0.468 55.375 55.803 0.066 0.000 0.958 39 Q CB 0.395 29.166 28.738 0.054 0.000 1.075 39 Q HN 0.663 nan 8.270 nan 0.000 0.483 40 A N 1.297 124.144 122.820 0.045 0.000 2.477 40 A HA 0.378 4.700 4.320 0.003 0.000 0.246 40 A C -0.241 177.345 177.584 0.003 0.000 1.078 40 A CA 0.214 52.260 52.037 0.015 0.000 0.770 40 A CB 0.143 19.143 19.000 -0.000 0.000 1.011 40 A HN 0.367 nan 8.150 nan 0.000 0.494 41 I N 2.723 123.261 120.570 -0.053 0.000 2.534 41 I HA 0.342 4.514 4.170 0.003 0.000 0.288 41 I C -0.998 175.025 176.117 -0.157 0.000 1.077 41 I CA -0.655 60.545 61.300 -0.166 0.000 1.051 41 I CB 2.202 40.095 38.000 -0.179 0.000 1.234 41 I HN 0.291 nan 8.210 nan 0.000 0.425 42 V N 5.780 125.582 119.914 -0.187 0.000 2.487 42 V HA 0.348 4.470 4.120 0.003 0.000 0.298 42 V C -0.111 175.870 176.094 -0.187 0.000 1.028 42 V CA -0.805 61.409 62.300 -0.144 0.000 0.860 42 V CB 2.105 33.870 31.823 -0.097 0.000 0.991 42 V HN 0.619 nan 8.190 nan 0.000 0.427 43 K N 4.186 124.489 120.400 -0.163 0.000 2.227 43 K HA 0.458 4.779 4.320 0.003 0.000 0.280 43 K C -0.063 176.416 176.600 -0.201 0.000 1.041 43 K CA -0.135 56.046 56.287 -0.177 0.000 0.905 43 K CB 0.679 33.107 32.500 -0.121 0.000 1.068 43 K HN 0.849 nan 8.250 nan 0.000 0.470 44 N N 0.448 118.956 118.700 -0.320 0.000 2.813 44 N HA 0.152 4.894 4.740 0.003 0.000 0.320 44 N C 0.761 176.107 175.510 -0.273 0.000 1.315 44 N CA -0.698 52.136 53.050 -0.362 0.000 0.871 44 N CB 1.045 39.118 38.487 -0.690 0.000 1.241 44 N HN 0.550 nan 8.380 nan 0.000 0.602 45 S N 0.304 115.895 115.700 -0.183 0.000 2.365 45 S HA -0.221 4.251 4.470 0.003 0.000 0.221 45 S C 0.643 175.221 174.600 -0.037 0.000 1.037 45 S CA 1.655 59.813 58.200 -0.071 0.000 1.060 45 S CB -0.618 62.576 63.200 -0.010 0.000 0.974 45 S HN 0.809 nan 8.310 nan 0.000 0.427 46 D N 1.419 121.843 120.400 0.040 0.000 2.980 46 D HA 0.262 4.904 4.640 0.003 0.000 0.333 46 D C 0.298 176.742 176.300 0.240 0.000 1.356 46 D CA -0.499 53.571 54.000 0.116 0.000 0.847 46 D CB -0.578 40.297 40.800 0.125 0.000 1.122 46 D HN 0.827 nan 8.370 nan 0.000 0.475 47 H N -2.402 116.680 119.070 0.020 0.000 2.884 47 H HA 0.289 4.847 4.556 0.003 0.000 0.251 47 H C -1.721 173.619 175.328 0.020 0.000 1.419 47 H CA -0.797 55.276 56.048 0.041 0.000 1.201 47 H CB 0.192 29.988 29.762 0.056 0.000 1.795 47 H HN -0.126 nan 8.280 nan 0.000 0.438 48 K N 0.700 121.163 120.400 0.105 0.000 2.385 48 K HA 0.433 4.755 4.320 0.003 0.000 0.248 48 K C -0.826 175.774 176.600 -0.000 0.000 0.955 48 K CA -0.797 55.426 56.287 -0.106 0.000 0.816 48 K CB 2.756 35.108 32.500 -0.246 0.000 1.250 48 K HN 0.544 nan 8.250 nan 0.000 0.434 49 E N 1.330 121.425 120.200 -0.176 0.000 2.187 49 E HA 0.319 4.671 4.350 0.003 0.000 0.268 49 E C -1.372 175.111 176.600 -0.195 0.000 0.896 49 E CA -0.645 55.764 56.400 0.015 0.000 0.766 49 E CB 1.393 31.152 29.700 0.099 0.000 1.142 49 E HN 0.324 nan 8.360 nan 0.000 0.408 50 Y N 0.743 121.144 120.300 0.169 0.000 2.429 50 Y HA 0.543 5.094 4.550 0.002 0.000 0.342 50 Y C 0.905 176.898 175.900 0.155 0.000 1.004 50 Y CA -0.088 58.095 58.100 0.137 0.000 1.075 50 Y CB 2.166 40.699 38.460 0.121 0.000 1.214 50 Y HN 0.799 nan 8.280 nan 0.000 0.455 51 G N 1.170 110.130 108.800 0.267 0.000 2.698 51 G HA2 -0.305 3.657 3.960 0.003 0.000 0.233 51 G HA3 -0.305 3.657 3.960 0.003 0.000 0.233 51 G C 0.385 175.362 174.900 0.128 0.000 1.352 51 G CA -0.012 45.203 45.100 0.191 0.000 0.879 51 G HN 0.779 nan 8.290 nan 0.000 0.567 52 L N -1.035 120.213 121.223 0.040 0.000 2.081 52 L HA 0.102 4.443 4.340 0.003 0.000 0.212 52 L C 2.418 179.154 176.870 -0.224 0.000 1.080 52 L CA 2.787 57.532 54.840 -0.159 0.000 0.754 52 L CB -0.455 41.390 42.059 -0.357 0.000 0.893 52 L HN 0.511 nan 8.230 nan 0.000 0.433 53 F N -1.047 119.010 119.950 0.178 0.000 2.727 53 F HA 0.167 4.695 4.527 0.002 0.000 0.302 53 F C 0.855 176.968 175.800 0.522 0.000 1.097 53 F CA -0.418 57.782 58.000 0.333 0.000 1.330 53 F CB -0.173 38.980 39.000 0.256 0.000 1.084 53 F HN 0.002 nan 8.300 nan 0.000 0.578 54 Q N 1.000 121.075 119.800 0.458 0.000 2.443 54 Q HA -0.214 4.128 4.340 0.003 0.000 0.337 54 Q C -0.277 175.997 176.000 0.457 0.000 1.401 54 Q CA 0.638 56.665 55.803 0.375 0.000 0.943 54 Q CB -1.952 26.960 28.738 0.290 0.000 1.177 54 Q HN 0.480 nan 8.270 nan 0.000 0.394 55 I N 1.982 122.815 120.570 0.438 0.000 2.416 55 I HA -0.001 4.170 4.170 0.003 0.000 0.288 55 I C 1.105 177.487 176.117 0.441 0.000 1.051 55 I CA -0.363 61.151 61.300 0.356 0.000 1.375 55 I CB 0.581 38.724 38.000 0.239 0.000 1.407 55 I HN 0.259 nan 8.210 nan 0.000 0.516 56 N N 4.759 123.757 118.700 0.497 0.000 2.483 56 N HA 0.049 4.791 4.740 0.003 0.000 0.269 56 N C 0.114 175.845 175.510 0.368 0.000 1.209 56 N CA -0.606 52.716 53.050 0.453 0.000 0.969 56 N CB 0.683 39.383 38.487 0.356 0.000 1.173 56 N HN 0.550 nan 8.380 nan 0.000 0.475 57 D N -0.635 119.978 120.400 0.355 0.000 2.342 57 D HA -0.013 4.629 4.640 0.003 0.000 0.221 57 D C 0.738 177.102 176.300 0.107 0.000 1.101 57 D CA 0.198 54.335 54.000 0.228 0.000 0.837 57 D CB 0.086 41.060 40.800 0.290 0.000 0.938 57 D HN 0.677 nan 8.370 nan 0.000 0.508 58 K N 0.421 120.849 120.400 0.047 0.000 2.099 58 K HA -0.037 4.285 4.320 0.003 0.000 0.203 58 K C 0.493 176.996 176.600 -0.163 0.000 1.047 58 K CA 0.864 57.117 56.287 -0.057 0.000 0.963 58 K CB 0.399 32.799 32.500 -0.167 0.000 0.759 58 K HN -0.067 nan 8.250 nan 0.000 0.451 59 D N -1.271 118.948 120.400 -0.300 0.000 2.469 59 D HA 0.053 4.695 4.640 0.003 0.000 0.240 59 D C 1.472 177.307 176.300 -0.776 0.000 1.087 59 D CA 0.341 53.968 54.000 -0.623 0.000 0.876 59 D CB 0.282 40.449 40.800 -1.056 0.000 1.160 59 D HN 0.110 nan 8.370 nan 0.000 0.497 60 F N 1.355 121.286 119.950 -0.032 0.000 2.453 60 F HA 0.126 4.655 4.527 0.005 0.000 0.284 60 F C 1.503 177.286 175.800 -0.029 0.000 1.065 60 F CA -0.287 57.683 58.000 -0.049 0.000 1.411 60 F CB 0.054 38.993 39.000 -0.102 0.000 1.131 60 F HN -0.023 nan 8.300 nan 0.000 0.582 61 c N -0.752 117.928 118.600 0.134 0.000 2.779 61 c HA 0.668 5.240 4.570 0.003 0.000 0.314 61 c C -0.328 173.764 174.090 0.004 0.000 1.231 61 c CA -1.110 55.250 56.329 0.051 0.000 1.652 61 c CB 1.288 43.815 42.510 0.029 0.000 2.198 61 c HN 0.422 nan 8.230 nan 0.000 0.483 62 E N 1.771 121.951 120.200 -0.033 0.000 2.115 62 E HA 0.488 4.839 4.350 0.003 0.000 0.282 62 E C 0.070 176.621 176.600 -0.081 0.000 0.987 62 E CA 0.084 56.461 56.400 -0.038 0.000 0.797 62 E CB 1.093 30.774 29.700 -0.032 0.000 1.086 62 E HN 0.922 nan 8.360 nan 0.000 0.397 63 S N 2.660 118.320 115.700 -0.067 0.000 2.646 63 S HA 0.256 4.727 4.470 0.003 0.000 0.276 63 S C 0.196 174.770 174.600 -0.045 0.000 1.222 63 S CA -0.902 57.231 58.200 -0.112 0.000 1.014 63 S CB 1.678 64.870 63.200 -0.013 0.000 0.991 63 S HN 0.363 nan 8.310 nan 0.000 0.533 64 S N 2.082 117.757 115.700 -0.043 0.000 4.183 64 S HA 0.375 4.847 4.470 0.003 0.000 0.195 64 S C 0.474 175.086 174.600 0.020 0.000 1.421 64 S CA -0.408 57.786 58.200 -0.010 0.000 0.920 64 S CB -1.282 61.911 63.200 -0.012 0.000 1.525 64 S HN 0.934 nan 8.310 nan 0.000 0.447 65 T N -2.436 112.135 114.554 0.027 0.000 2.618 65 T HA 0.387 4.739 4.350 0.003 0.000 0.286 65 T C 0.744 175.462 174.700 0.030 0.000 1.027 65 T CA -0.382 61.743 62.100 0.041 0.000 1.063 65 T CB 0.876 69.786 68.868 0.070 0.000 1.440 65 T HN 0.117 nan 8.240 nan 0.000 0.505 66 T N -0.862 113.712 114.554 0.032 0.000 3.206 66 T HA 0.390 4.742 4.350 0.003 0.000 0.253 66 T C 0.351 175.068 174.700 0.027 0.000 1.042 66 T CA -0.370 61.745 62.100 0.024 0.000 0.931 66 T CB -0.583 68.298 68.868 0.021 0.000 1.029 66 T HN 0.492 nan 8.240 nan 0.000 0.564 67 V N 2.457 122.394 119.914 0.038 0.000 2.488 67 V HA 0.189 4.311 4.120 0.003 0.000 0.277 67 V C 0.355 176.464 176.094 0.025 0.000 1.046 67 V CA -0.597 61.728 62.300 0.043 0.000 0.986 67 V CB 0.948 32.816 31.823 0.074 0.000 0.989 67 V HN 0.505 nan 8.190 nan 0.000 0.475 68 Q N 2.989 122.799 119.800 0.015 0.000 2.344 68 Q HA 0.277 4.619 4.340 0.003 0.000 0.253 68 Q C 0.022 176.016 176.000 -0.010 0.000 1.050 68 Q CA 0.104 55.907 55.803 -0.000 0.000 0.912 68 Q CB 1.053 29.789 28.738 -0.005 0.000 1.258 68 Q HN 0.718 nan 8.270 nan 0.000 0.443 69 S N 1.615 117.305 115.700 -0.017 0.000 2.525 69 S HA 0.222 4.694 4.470 0.003 0.000 0.290 69 S C 0.863 175.427 174.600 -0.061 0.000 1.152 69 S CA -0.610 57.568 58.200 -0.038 0.000 1.072 69 S CB 1.168 64.354 63.200 -0.023 0.000 1.027 69 S HN 0.774 nan 8.310 nan 0.000 0.500 70 R N 3.442 123.881 120.500 -0.102 0.000 2.148 70 R HA -0.007 4.334 4.340 0.003 0.000 0.223 70 R C 0.615 176.853 176.300 -0.103 0.000 1.088 70 R CA 1.266 57.298 56.100 -0.114 0.000 0.985 70 R CB -0.456 29.742 30.300 -0.171 0.000 0.880 70 R HN 0.957 nan 8.270 nan 0.000 0.451 71 N N 0.398 119.033 118.700 -0.108 0.000 2.714 71 N HA -0.195 4.547 4.740 0.003 0.000 0.253 71 N C 0.477 175.963 175.510 -0.040 0.000 1.024 71 N CA 0.159 53.174 53.050 -0.059 0.000 0.726 71 N CB -0.625 37.841 38.487 -0.034 0.000 0.908 71 N HN 0.370 nan 8.380 nan 0.000 0.542 72 I N -0.510 120.020 120.570 -0.068 0.000 2.264 72 I HA -0.321 3.851 4.170 0.003 0.000 0.248 72 I C 2.173 178.335 176.117 0.075 0.000 1.111 72 I CA 1.300 62.603 61.300 0.005 0.000 1.382 72 I CB -0.253 37.752 38.000 0.009 0.000 1.060 72 I HN 0.530 nan 8.210 nan 0.000 0.418 73 c N 0.304 118.975 118.600 0.119 0.000 2.522 73 c HA -0.025 4.547 4.570 0.003 0.000 0.271 73 c C 1.093 175.200 174.090 0.028 0.000 1.425 73 c CA -0.230 56.142 56.329 0.073 0.000 1.751 73 c CB -1.560 40.994 42.510 0.075 0.000 1.775 73 c HN 0.605 nan 8.230 nan 0.000 0.557 74 D N 0.320 120.732 120.400 0.019 0.000 2.737 74 D HA -0.204 4.438 4.640 0.003 0.000 0.238 74 D C -0.458 175.840 176.300 -0.003 0.000 1.157 74 D CA 0.618 54.619 54.000 0.002 0.000 0.694 74 D CB -1.085 39.715 40.800 -0.001 0.000 1.021 74 D HN 0.617 nan 8.370 nan 0.000 0.420 75 I N 0.085 120.654 120.570 -0.002 0.000 2.752 75 I HA 0.260 4.432 4.170 0.003 0.000 0.295 75 I C -0.372 175.730 176.117 -0.026 0.000 1.219 75 I CA -0.677 60.616 61.300 -0.012 0.000 1.030 75 I CB 1.791 39.787 38.000 -0.006 0.000 1.259 75 I HN -0.045 nan 8.210 nan 0.000 0.423 76 S N 4.471 120.147 115.700 -0.039 0.000 2.565 76 S HA 0.083 4.554 4.470 0.003 0.000 0.276 76 S C 0.965 175.502 174.600 -0.105 0.000 1.326 76 S CA -0.761 57.398 58.200 -0.068 0.000 1.045 76 S CB 1.052 64.218 63.200 -0.058 0.000 0.918 76 S HN 0.776 nan 8.310 nan 0.000 0.505 77 c N 1.931 120.409 118.600 -0.203 0.000 2.419 77 c HA -0.095 4.477 4.570 0.003 0.000 0.283 77 c C 2.469 176.397 174.090 -0.270 0.000 1.373 77 c CA 0.465 56.584 56.329 -0.351 0.000 1.781 77 c CB -1.331 40.625 42.510 -0.924 0.000 1.886 77 c HN 0.979 nan 8.230 nan 0.000 0.520 78 D N 1.290 121.580 120.400 -0.183 0.000 2.218 78 D HA -0.189 4.453 4.640 0.003 0.000 0.204 78 D C 1.578 177.861 176.300 -0.030 0.000 0.976 78 D CA 0.969 54.919 54.000 -0.083 0.000 0.853 78 D CB -0.463 40.305 40.800 -0.052 0.000 0.939 78 D HN 0.492 nan 8.370 nan 0.000 0.481 79 K N 0.044 120.425 120.400 -0.033 0.000 2.439 79 K HA 0.088 4.410 4.320 0.003 0.000 0.197 79 K C 1.766 178.379 176.600 0.020 0.000 1.041 79 K CA 0.206 56.489 56.287 -0.006 0.000 0.970 79 K CB 0.183 32.676 32.500 -0.012 0.000 0.773 79 K HN 0.259 nan 8.250 nan 0.000 0.479 80 L N 0.636 121.877 121.223 0.031 0.000 2.628 80 L HA 0.113 4.455 4.340 0.003 0.000 0.229 80 L C 1.241 178.183 176.870 0.119 0.000 1.137 80 L CA 0.114 55.009 54.840 0.093 0.000 0.909 80 L CB 0.157 42.293 42.059 0.130 0.000 1.137 80 L HN 0.103 nan 8.230 nan 0.000 0.470 81 L N -0.847 120.428 121.223 0.087 0.000 2.731 81 L HA 0.150 4.492 4.340 0.003 0.000 0.240 81 L C 0.453 177.362 176.870 0.065 0.000 1.120 81 L CA -0.305 54.593 54.840 0.097 0.000 0.913 81 L CB 0.074 42.198 42.059 0.109 0.000 1.213 81 L HN 0.274 nan 8.230 nan 0.000 0.515 82 D N -1.178 119.251 120.400 0.049 0.000 2.478 82 D HA -0.034 4.608 4.640 0.003 0.000 0.269 82 D C 0.670 176.990 176.300 0.034 0.000 1.232 82 D CA -0.368 53.653 54.000 0.035 0.000 1.059 82 D CB 0.337 41.151 40.800 0.024 0.000 1.104 82 D HN 0.046 nan 8.370 nan 0.000 0.566 83 D N -1.757 118.657 120.400 0.024 0.000 2.339 83 D HA -0.055 4.587 4.640 0.003 0.000 0.217 83 D C -0.490 175.819 176.300 0.015 0.000 1.050 83 D CA -0.189 53.821 54.000 0.018 0.000 0.856 83 D CB -0.254 40.553 40.800 0.012 0.000 0.922 83 D HN 0.288 nan 8.370 nan 0.000 0.518 84 D N 0.820 121.231 120.400 0.018 0.000 2.396 84 D HA 0.092 4.734 4.640 0.003 0.000 0.225 84 D C 0.622 176.937 176.300 0.024 0.000 1.121 84 D CA -0.645 53.363 54.000 0.014 0.000 0.853 84 D CB 1.081 41.886 40.800 0.008 0.000 1.043 84 D HN -0.143 nan 8.370 nan 0.000 0.500 85 L N 3.356 124.596 121.223 0.027 0.000 2.599 85 L HA 0.061 4.403 4.340 0.003 0.000 0.230 85 L C 2.201 179.079 176.870 0.013 0.000 1.141 85 L CA 0.595 55.468 54.840 0.054 0.000 0.877 85 L CB -0.810 41.295 42.059 0.076 0.000 1.009 85 L HN 0.417 nan 8.230 nan 0.000 0.447 86 T N 0.317 114.865 114.554 -0.010 0.000 2.607 86 T HA -0.226 4.126 4.350 0.003 0.000 0.267 86 T C 1.446 176.112 174.700 -0.056 0.000 1.049 86 T CA 1.971 64.049 62.100 -0.037 0.000 1.162 86 T CB -0.253 68.599 68.868 -0.028 0.000 0.863 86 T HN 0.521 nan 8.240 nan 0.000 0.424 87 D N 1.395 121.773 120.400 -0.037 0.000 2.183 87 D HA -0.075 4.567 4.640 0.003 0.000 0.203 87 D C 1.451 177.714 176.300 -0.061 0.000 0.969 87 D CA 0.923 54.896 54.000 -0.045 0.000 0.842 87 D CB -0.758 40.027 40.800 -0.025 0.000 0.957 87 D HN 0.302 nan 8.370 nan 0.000 0.484 88 D N 0.718 121.100 120.400 -0.031 0.000 2.092 88 D HA -0.105 4.537 4.640 0.003 0.000 0.193 88 D C 2.140 178.291 176.300 -0.248 0.000 0.994 88 D CA 0.944 54.924 54.000 -0.034 0.000 0.828 88 D CB -0.316 40.577 40.800 0.153 0.000 0.963 88 D HN 0.260 nan 8.370 nan 0.000 0.450 89 I N 0.521 120.928 120.570 -0.273 0.000 2.264 89 I HA -0.238 3.933 4.170 0.003 0.000 0.248 89 I C 2.376 178.272 176.117 -0.369 0.000 1.111 89 I CA 0.681 61.718 61.300 -0.438 0.000 1.382 89 I CB -0.236 37.576 38.000 -0.314 0.000 1.060 89 I HN 0.121 nan 8.210 nan 0.000 0.418 90 M N 0.289 119.746 119.600 -0.239 0.000 2.108 90 M HA -0.283 4.198 4.480 0.003 0.000 0.261 90 M C 2.577 178.760 176.300 -0.195 0.000 1.066 90 M CA 2.052 57.234 55.300 -0.197 0.000 1.107 90 M CB -1.011 31.516 32.600 -0.121 0.000 1.356 90 M HN 0.454 nan 8.290 nan 0.000 0.406 91 c N 0.223 118.716 118.600 -0.179 0.000 2.440 91 c HA -0.060 4.511 4.570 0.003 0.000 0.278 91 c C 2.734 176.689 174.090 -0.225 0.000 1.295 91 c CA 1.003 57.240 56.329 -0.154 0.000 1.738 91 c CB -1.058 41.391 42.510 -0.102 0.000 1.987 91 c HN 0.475 nan 8.230 nan 0.000 0.492 92 V N 1.206 120.921 119.914 -0.332 0.000 2.332 92 V HA -0.235 3.887 4.120 0.003 0.000 0.248 92 V C 2.603 178.580 176.094 -0.194 0.000 1.055 92 V CA 2.311 64.412 62.300 -0.332 0.000 1.038 92 V CB -0.686 30.607 31.823 -0.882 0.000 0.651 92 V HN 0.573 nan 8.190 nan 0.000 0.450 93 K N -0.160 120.044 120.400 -0.327 0.000 2.057 93 K HA -0.183 4.139 4.320 0.003 0.000 0.207 93 K C 2.246 178.812 176.600 -0.057 0.000 1.049 93 K CA 1.402 57.475 56.287 -0.357 0.000 0.931 93 K CB -0.209 31.864 32.500 -0.712 0.000 0.714 93 K HN 0.440 nan 8.250 nan 0.000 0.440 94 K N 0.647 120.998 120.400 -0.082 0.000 2.057 94 K HA -0.103 4.219 4.320 0.003 0.000 0.207 94 K C 2.104 178.697 176.600 -0.011 0.000 1.049 94 K CA 1.250 57.532 56.287 -0.008 0.000 0.931 94 K CB -0.155 32.340 32.500 -0.008 0.000 0.714 94 K HN 0.135 nan 8.250 nan 0.000 0.440 95 I N 1.195 121.676 120.570 -0.148 0.000 2.252 95 I HA -0.272 3.900 4.170 0.003 0.000 0.245 95 I C 2.231 178.341 176.117 -0.012 0.000 1.102 95 I CA 1.079 62.184 61.300 -0.325 0.000 1.385 95 I CB -0.258 37.249 38.000 -0.822 0.000 1.064 95 I HN 0.106 nan 8.210 nan 0.000 0.414 96 L N 0.371 121.709 121.223 0.192 0.000 2.079 96 L HA -0.249 4.093 4.340 0.003 0.000 0.210 96 L C 2.085 179.082 176.870 0.211 0.000 1.081 96 L CA 1.279 56.304 54.840 0.308 0.000 0.752 96 L CB -0.606 41.719 42.059 0.443 0.000 0.896 96 L HN 0.279 nan 8.230 nan 0.000 0.433 97 D N -0.201 120.319 120.400 0.200 0.000 2.178 97 D HA -0.098 4.544 4.640 0.003 0.000 0.202 97 D C 2.220 178.578 176.300 0.098 0.000 0.974 97 D CA 1.207 55.291 54.000 0.139 0.000 0.841 97 D CB 0.152 41.040 40.800 0.148 0.000 0.953 97 D HN 0.342 nan 8.370 nan 0.000 0.478 98 I N 0.211 120.840 120.570 0.098 0.000 2.368 98 I HA -0.105 4.067 4.170 0.003 0.000 0.238 98 I C 2.128 178.303 176.117 0.097 0.000 1.076 98 I CA 0.651 62.011 61.300 0.100 0.000 1.397 98 I CB 0.132 38.219 38.000 0.144 0.000 1.141 98 I HN -0.199 nan 8.210 nan 0.000 0.430 99 K N 0.779 121.233 120.400 0.091 0.000 2.284 99 K HA 0.256 4.578 4.320 0.003 0.000 0.198 99 K C 0.781 177.441 176.600 0.100 0.000 1.048 99 K CA 0.783 57.126 56.287 0.094 0.000 0.987 99 K CB 0.181 32.734 32.500 0.089 0.000 0.800 99 K HN 0.445 nan 8.250 nan 0.000 0.486 100 G N 1.499 110.379 108.800 0.133 0.000 2.796 100 G HA2 -0.265 3.697 3.960 0.003 0.000 0.571 100 G HA3 -0.265 3.697 3.960 0.003 0.000 0.571 100 G C 0.459 175.528 174.900 0.282 0.000 1.370 100 G CA -0.178 45.023 45.100 0.170 0.000 0.856 100 G HN 0.111 nan 8.290 nan 0.000 0.538 101 I N 0.864 121.586 120.570 0.253 0.000 2.657 101 I HA -0.043 4.129 4.170 0.003 0.000 0.261 101 I C 2.162 178.443 176.117 0.275 0.000 1.212 101 I CA 2.191 63.684 61.300 0.321 0.000 1.453 101 I CB -0.373 37.633 38.000 0.010 0.000 1.092 101 I HN 0.518 nan 8.210 nan 0.000 0.452 102 D N -0.528 119.939 120.400 0.112 0.000 2.228 102 D HA -0.302 4.340 4.640 0.003 0.000 0.203 102 D C 1.862 178.125 176.300 -0.062 0.000 0.988 102 D CA 1.405 55.384 54.000 -0.035 0.000 0.864 102 D CB -0.336 40.420 40.800 -0.073 0.000 0.928 102 D HN 0.510 nan 8.370 nan 0.000 0.469 103 Y N 0.386 120.595 120.300 -0.152 0.000 2.165 103 Y HA -0.237 4.314 4.550 0.002 0.000 0.286 103 Y C 2.094 177.735 175.900 -0.432 0.000 1.155 103 Y CA 1.578 59.430 58.100 -0.414 0.000 1.164 103 Y CB -0.259 37.666 38.460 -0.892 0.000 0.978 103 Y HN 0.035 nan 8.280 nan 0.000 0.513 104 W N -0.576 120.740 121.300 0.027 0.000 2.525 104 W HA -0.006 4.659 4.660 0.008 0.000 0.288 104 W C 2.100 178.546 176.519 -0.123 0.000 1.200 104 W CA 0.618 57.943 57.345 -0.032 0.000 1.349 104 W CB -0.690 28.846 29.460 0.127 0.000 1.102 104 W HN 0.128 nan 8.180 nan 0.000 0.558 105 L N 0.975 122.248 121.223 0.083 0.000 2.093 105 L HA -0.012 4.330 4.340 0.003 0.000 0.208 105 L C 1.696 178.499 176.870 -0.111 0.000 1.085 105 L CA 1.215 56.030 54.840 -0.041 0.000 0.755 105 L CB -1.137 40.879 42.059 -0.071 0.000 0.904 105 L HN -0.034 nan 8.230 nan 0.000 0.435 106 A N 0.102 122.797 122.820 -0.209 0.000 2.687 106 A HA -0.270 4.052 4.320 0.003 0.000 0.299 106 A C 0.507 177.990 177.584 -0.168 0.000 1.497 106 A CA 0.896 52.781 52.037 -0.253 0.000 0.751 106 A CB -2.266 16.653 19.000 -0.135 0.000 1.048 106 A HN 0.756 nan 8.150 nan 0.000 0.464 107 H N -2.861 116.197 119.070 -0.021 0.000 2.958 107 H HA -0.163 4.395 4.556 0.004 0.000 0.274 107 H C 0.431 175.747 175.328 -0.020 0.000 1.184 107 H CA 1.869 57.906 56.048 -0.017 0.000 1.143 107 H CB -1.586 28.168 29.762 -0.014 0.000 1.297 107 H HN 0.932 nan 8.280 nan 0.000 0.356 108 K N 0.894 121.308 120.400 0.023 0.000 2.139 108 K HA 0.281 4.603 4.320 0.003 0.000 0.243 108 K C -1.289 175.302 176.600 -0.015 0.000 0.983 108 K CA -1.358 54.934 56.287 0.008 0.000 0.890 108 K CB 1.298 33.791 32.500 -0.013 0.000 1.090 108 K HN -0.061 nan 8.250 nan 0.000 0.445 109 P HA 0.058 nan 4.420 nan 0.000 0.262 109 P C 0.062 177.330 177.300 -0.053 0.000 1.304 109 P CA -0.018 63.069 63.100 -0.023 0.000 0.859 109 P CB -0.076 31.623 31.700 -0.001 0.000 1.310 110 L N -1.595 119.569 121.223 -0.098 0.000 2.483 110 L HA 0.247 4.589 4.340 0.003 0.000 0.276 110 L C 0.359 177.098 176.870 -0.219 0.000 1.213 110 L CA -0.296 54.425 54.840 -0.198 0.000 0.843 110 L CB -0.505 41.324 42.059 -0.383 0.000 1.107 110 L HN -0.080 nan 8.230 nan 0.000 0.487 111 c N 1.525 119.996 118.600 -0.216 0.000 4.350 111 c HA -0.159 4.413 4.570 0.003 0.000 0.302 111 c C 1.732 175.756 174.090 -0.110 0.000 1.390 111 c CA 0.902 57.121 56.329 -0.182 0.000 2.016 111 c CB -3.267 39.046 42.510 -0.329 0.000 1.271 111 c HN 1.133 nan 8.230 nan 0.000 0.760 112 S N -2.510 113.163 115.700 -0.045 0.000 2.514 112 S HA 0.186 4.657 4.470 0.003 0.000 0.223 112 S C 0.055 174.660 174.600 0.007 0.000 1.046 112 S CA 0.189 58.371 58.200 -0.030 0.000 0.914 112 S CB 0.822 64.007 63.200 -0.024 0.000 0.807 112 S HN 0.663 nan 8.310 nan 0.000 0.497 113 D N 1.210 121.635 120.400 0.042 0.000 2.419 113 D HA 0.368 5.010 4.640 0.003 0.000 0.234 113 D C -0.536 175.825 176.300 0.102 0.000 1.014 113 D CA -0.550 53.486 54.000 0.060 0.000 0.919 113 D CB 1.282 42.113 40.800 0.053 0.000 1.366 113 D HN -0.010 nan 8.370 nan 0.000 0.490 114 K N 0.677 121.128 120.400 0.084 0.000 3.012 114 K HA -0.195 4.127 4.320 0.003 0.000 0.259 114 K C 1.165 177.852 176.600 0.146 0.000 0.989 114 K CA 0.033 56.374 56.287 0.090 0.000 0.728 114 K CB -1.244 31.293 32.500 0.063 0.000 1.260 114 K HN 0.484 nan 8.250 nan 0.000 0.480 115 L N 0.772 122.090 121.223 0.158 0.000 2.261 115 L HA -0.197 4.144 4.340 0.003 0.000 0.216 115 L C 2.662 179.614 176.870 0.137 0.000 1.114 115 L CA 1.585 56.557 54.840 0.219 0.000 0.777 115 L CB -0.482 41.611 42.059 0.057 0.000 0.910 115 L HN 0.397 nan 8.230 nan 0.000 0.440 116 E N 0.322 120.578 120.200 0.093 0.000 2.338 116 E HA -0.257 4.095 4.350 0.003 0.000 0.197 116 E C 1.610 178.282 176.600 0.119 0.000 1.007 116 E CA 0.941 57.425 56.400 0.139 0.000 0.849 116 E CB -0.267 29.576 29.700 0.238 0.000 0.774 116 E HN 0.588 nan 8.360 nan 0.000 0.506 117 Q N -0.576 119.228 119.800 0.007 0.000 2.291 117 Q HA -0.094 4.247 4.340 0.003 0.000 0.205 117 Q C 0.928 176.753 176.000 -0.292 0.000 0.970 117 Q CA 1.233 56.932 55.803 -0.174 0.000 0.876 117 Q CB -0.197 28.339 28.738 -0.337 0.000 0.935 117 Q HN 0.465 nan 8.270 nan 0.000 0.455 118 W N -0.861 120.398 121.300 -0.068 0.000 3.256 118 W HA 0.072 4.732 4.660 -0.000 0.000 0.269 118 W C -0.038 176.446 176.519 -0.058 0.000 1.310 118 W CA -0.561 56.740 57.345 -0.073 0.000 1.673 118 W CB 0.159 29.567 29.460 -0.086 0.000 1.115 118 W HN -0.003 nan 8.180 nan 0.000 0.686 119 Y N -0.016 120.392 120.300 0.180 0.000 2.480 119 Y HA -0.064 4.496 4.550 0.016 0.000 0.338 119 Y C 1.802 177.751 175.900 0.082 0.000 1.220 119 Y CA -0.752 57.422 58.100 0.122 0.000 1.430 119 Y CB 0.351 38.857 38.460 0.077 0.000 1.311 119 Y HN -0.092 nan 8.280 nan 0.000 0.575 120 c N 1.369 120.137 118.600 0.280 0.000 2.476 120 c HA -0.054 4.518 4.570 0.003 0.000 0.278 120 c C 1.741 175.903 174.090 0.120 0.000 1.274 120 c CA 1.646 58.074 56.329 0.165 0.000 1.713 120 c CB -0.482 42.129 42.510 0.167 0.000 2.039 120 c HN 1.033 nan 8.230 nan 0.000 0.484 121 E N -1.588 118.678 120.200 0.109 0.000 3.072 121 E HA 0.295 4.647 4.350 0.003 0.000 0.281 121 E C 1.550 178.143 176.600 -0.012 0.000 1.161 121 E CA 0.581 57.010 56.400 0.048 0.000 2.012 121 E CB -0.436 29.286 29.700 0.037 0.000 2.263 121 E HN 0.350 nan 8.360 nan 0.000 1.016 122 A N 0.269 123.066 122.820 -0.039 0.000 1.878 122 A HA 0.348 4.670 4.320 0.003 0.000 0.215 122 A C 0.907 178.338 177.584 -0.254 0.000 1.310 122 A CA 0.990 52.946 52.037 -0.136 0.000 0.612 122 A CB -0.132 18.814 19.000 -0.091 0.000 0.989 122 A HN 0.190 nan 8.150 nan 0.000 0.472 123 Q N 0.000 119.746 119.800 -0.089 0.000 2.315 123 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 123 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 123 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481