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 1pob_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTCKG GNNAcAAAVC DcDRLAAIcF DATA SEQUENCE AGAPYNDNDY NINLKARc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.480 175.510 -0.050 0.000 1.280 1 N CA 0.000 52.978 53.050 -0.119 0.000 0.885 1 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 2 L N -0.762 120.426 121.223 -0.057 0.000 2.081 2 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 2 L C 1.840 178.691 176.870 -0.033 0.000 1.080 2 L CA 1.853 56.678 54.840 -0.024 0.000 0.754 2 L CB -0.563 41.398 42.059 -0.163 0.000 0.893 2 L HN 0.655 nan 8.230 nan 0.000 0.433 3 Y N 0.888 121.104 120.300 -0.140 0.000 2.224 3 Y HA -0.255 4.295 4.550 -0.001 0.000 0.289 3 Y C 2.671 178.488 175.900 -0.139 0.000 1.146 3 Y CA 1.604 59.608 58.100 -0.161 0.000 1.182 3 Y CB -0.125 38.281 38.460 -0.090 0.000 0.983 3 Y HN 0.216 nan 8.280 nan 0.000 0.524 4 Q N -1.450 118.302 119.800 -0.081 0.000 2.137 4 Q HA -0.129 4.211 4.340 -0.001 0.000 0.198 4 Q C 2.038 177.974 176.000 -0.106 0.000 0.960 4 Q CA 1.128 56.850 55.803 -0.135 0.000 0.847 4 Q CB -0.372 28.195 28.738 -0.286 0.000 0.915 4 Q HN 0.493 nan 8.270 nan 0.000 0.448 5 F N 3.047 122.886 119.950 -0.185 0.000 2.095 5 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 5 F C 2.065 177.703 175.800 -0.269 0.000 1.104 5 F CA 1.952 59.851 58.000 -0.168 0.000 1.232 5 F CB -0.303 38.651 39.000 -0.078 0.000 0.987 5 F HN -0.045 nan 8.300 nan 0.000 0.475 6 K N -0.172 119.964 120.400 -0.440 0.000 2.283 6 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 6 K C 1.580 177.918 176.600 -0.437 0.000 1.048 6 K CA 1.756 57.661 56.287 -0.637 0.000 0.948 6 K CB -0.681 31.163 32.500 -1.092 0.000 0.742 6 K HN 0.145 nan 8.250 nan 0.000 0.458 7 N N 0.420 118.899 118.700 -0.368 0.000 2.300 7 N HA 0.017 4.757 4.740 -0.001 0.000 0.179 7 N C 1.575 177.021 175.510 -0.108 0.000 1.016 7 N CA 1.207 54.137 53.050 -0.201 0.000 0.876 7 N CB -0.078 38.337 38.487 -0.120 0.000 0.979 7 N HN 0.300 nan 8.380 nan 0.000 0.432 8 M N 0.341 119.833 119.600 -0.180 0.000 2.117 8 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 8 M C 1.926 178.119 176.300 -0.178 0.000 1.065 8 M CA 1.193 56.398 55.300 -0.159 0.000 1.114 8 M CB -0.262 32.245 32.600 -0.155 0.000 1.361 8 M HN 0.053 nan 8.290 nan 0.000 0.408 9 I N -0.108 120.281 120.570 -0.303 0.000 2.286 9 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 9 I C 2.557 178.618 176.117 -0.094 0.000 1.115 9 I CA 1.032 62.161 61.300 -0.285 0.000 1.392 9 I CB -0.361 37.403 38.000 -0.393 0.000 1.065 9 I HN 0.353 nan 8.210 nan 0.000 0.418 10 Q N -0.420 119.345 119.800 -0.059 0.000 2.170 10 Q HA -0.235 4.105 4.340 -0.001 0.000 0.203 10 Q C 2.469 178.478 176.000 0.014 0.000 0.976 10 Q CA 1.580 57.391 55.803 0.013 0.000 0.858 10 Q CB -0.809 27.936 28.738 0.013 0.000 0.907 10 Q HN 0.597 nan 8.270 nan 0.000 0.433 11 c N 0.817 119.418 118.600 0.002 0.000 2.446 11 c HA -0.101 4.469 4.570 -0.001 0.000 0.277 11 c C 2.947 177.043 174.090 0.010 0.000 1.275 11 c CA 1.886 58.227 56.329 0.021 0.000 1.727 11 c CB -0.872 41.664 42.510 0.044 0.000 2.010 11 c HN 0.725 nan 8.230 nan 0.000 0.486 12 T N -1.972 112.574 114.554 -0.013 0.000 3.031 12 T HA 0.085 4.434 4.350 -0.001 0.000 0.254 12 T C 0.588 175.297 174.700 0.016 0.000 1.060 12 T CA 0.980 63.075 62.100 -0.009 0.000 1.135 12 T CB -0.244 68.600 68.868 -0.040 0.000 0.896 12 T HN 0.691 nan 8.240 nan 0.000 0.472 13 V N 2.278 122.210 119.914 0.029 0.000 2.266 13 V HA 0.489 4.609 4.120 -0.001 0.000 0.266 13 V C -2.090 174.048 176.094 0.074 0.000 1.036 13 V CA -2.152 60.193 62.300 0.074 0.000 0.828 13 V CB 1.487 33.399 31.823 0.149 0.000 1.081 13 V HN -0.041 nan 8.190 nan 0.000 0.449 14 P HA -0.086 nan 4.420 nan 0.000 0.215 14 P C 0.876 178.194 177.300 0.030 0.000 1.157 14 P CA 1.318 64.441 63.100 0.037 0.000 0.874 14 P CB 0.300 32.014 31.700 0.025 0.000 0.790 15 S N -0.696 115.012 115.700 0.013 0.000 2.143 15 S HA 0.427 4.897 4.470 -0.001 0.000 0.188 15 S C -0.291 174.276 174.600 -0.055 0.000 1.431 15 S CA -0.627 57.563 58.200 -0.016 0.000 1.253 15 S CB -0.840 62.345 63.200 -0.025 0.000 1.137 15 S HN -0.054 nan 8.310 nan 0.000 0.457 16 R N 1.053 121.528 120.500 -0.041 0.000 2.548 16 R HA 0.445 4.785 4.340 -0.001 0.000 0.280 16 R C -0.819 175.462 176.300 -0.032 0.000 1.061 16 R CA -0.280 55.743 56.100 -0.128 0.000 0.915 16 R CB 1.549 31.750 30.300 -0.164 0.000 1.210 16 R HN 0.348 nan 8.270 nan 0.000 0.442 17 S N 4.825 120.458 115.700 -0.111 0.000 2.548 17 S HA 0.081 4.551 4.470 -0.001 0.000 0.277 17 S C 1.366 176.004 174.600 0.063 0.000 1.315 17 S CA -0.633 57.541 58.200 -0.044 0.000 1.050 17 S CB 0.306 63.421 63.200 -0.141 0.000 0.918 17 S HN 0.779 nan 8.310 nan 0.000 0.497 18 W N 4.696 126.098 121.300 0.170 0.000 2.359 18 W HA -0.163 4.497 4.660 -0.000 0.000 0.275 18 W C 1.483 178.192 176.519 0.318 0.000 1.217 18 W CA 0.331 57.835 57.345 0.265 0.000 1.196 18 W CB -0.791 28.739 29.460 0.116 0.000 1.129 18 W HN 0.869 nan 8.180 nan 0.000 0.566 19 W N 2.958 123.995 121.300 -0.437 0.000 2.465 19 W HA -0.147 4.512 4.660 -0.002 0.000 0.268 19 W C 0.914 177.365 176.519 -0.113 0.000 1.242 19 W CA 1.421 58.490 57.345 -0.460 0.000 1.248 19 W CB -0.227 28.808 29.460 -0.709 0.000 1.118 19 W HN -0.118 nan 8.180 nan 0.000 0.587 20 D N 0.158 120.424 120.400 -0.223 0.000 2.309 20 D HA -0.140 4.499 4.640 -0.001 0.000 0.212 20 D C 1.232 177.350 176.300 -0.304 0.000 0.968 20 D CA 1.273 54.981 54.000 -0.486 0.000 0.882 20 D CB -0.626 39.620 40.800 -0.922 0.000 0.918 20 D HN 0.187 nan 8.370 nan 0.000 0.503 21 F N -0.411 119.548 119.950 0.016 0.000 2.695 21 F HA 0.345 4.871 4.527 -0.000 0.000 0.303 21 F C 2.052 177.868 175.800 0.027 0.000 1.091 21 F CA -0.260 57.740 58.000 -0.002 0.000 1.300 21 F CB 0.029 38.938 39.000 -0.152 0.000 1.071 21 F HN -0.142 nan 8.300 nan 0.000 0.578 22 A N -0.864 121.991 122.820 0.058 0.000 2.167 22 A HA -0.030 4.289 4.320 -0.001 0.000 0.214 22 A C 0.401 177.882 177.584 -0.173 0.000 1.151 22 A CA 1.341 53.309 52.037 -0.114 0.000 0.735 22 A CB -0.243 18.389 19.000 -0.613 0.000 0.802 22 A HN 0.217 nan 8.150 nan 0.000 0.467 23 D N -2.020 118.311 120.400 -0.116 0.000 3.118 23 D HA 0.228 4.868 4.640 -0.001 0.000 0.259 23 D C -1.588 174.591 176.300 -0.202 0.000 1.292 23 D CA -0.278 53.581 54.000 -0.234 0.000 0.784 23 D CB -0.261 40.244 40.800 -0.490 0.000 1.413 23 D HN 0.163 nan 8.370 nan 0.000 0.583 24 Y N 1.534 121.766 120.300 -0.112 0.000 2.406 24 Y HA 0.546 5.096 4.550 0.000 0.000 0.340 24 Y C 0.839 176.695 175.900 -0.073 0.000 0.975 24 Y CA 0.651 58.703 58.100 -0.080 0.000 1.056 24 Y CB 1.515 39.952 38.460 -0.039 0.000 1.210 24 Y HN 0.413 nan 8.280 nan 0.000 0.448 25 G N 2.682 111.230 108.800 -0.421 0.000 2.575 25 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.267 25 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.267 25 G C 0.680 175.522 174.900 -0.096 0.000 1.264 25 G CA 0.067 45.028 45.100 -0.232 0.000 0.935 25 G HN 0.918 nan 8.290 nan 0.000 0.568 26 c N -1.410 117.176 118.600 -0.023 0.000 2.634 26 c HA 0.413 4.982 4.570 -0.001 0.000 0.268 26 c C 1.946 175.899 174.090 -0.229 0.000 1.322 26 c CA 1.318 57.563 56.329 -0.139 0.000 1.737 26 c CB -0.999 41.400 42.510 -0.185 0.000 1.976 26 c HN 0.494 nan 8.230 nan 0.000 0.547 27 Y N -1.539 118.797 120.300 0.060 0.000 2.430 27 Y HA 0.264 4.814 4.550 0.000 0.000 0.254 27 Y C 1.286 177.262 175.900 0.127 0.000 1.088 27 Y CA -0.252 57.901 58.100 0.089 0.000 1.267 27 Y CB 0.006 38.524 38.460 0.096 0.000 1.204 27 Y HN 0.086 nan 8.280 nan 0.000 0.515 28 c N 2.266 121.031 118.600 0.275 0.000 2.289 28 c HA 0.712 5.281 4.570 -0.001 0.000 0.340 28 c C 1.003 175.199 174.090 0.177 0.000 1.152 28 c CA 0.286 56.769 56.329 0.256 0.000 1.650 28 c CB -1.207 41.467 42.510 0.273 0.000 2.203 28 c HN 0.738 nan 8.230 nan 0.000 0.511 29 G N 3.088 112.002 108.800 0.190 0.000 2.346 29 G HA2 0.112 4.071 3.960 -0.001 0.000 0.294 29 G HA3 0.112 4.071 3.960 -0.001 0.000 0.294 29 G C -0.977 174.024 174.900 0.168 0.000 1.294 29 G CA -1.129 44.054 45.100 0.138 0.000 0.962 29 G HN 0.764 nan 8.290 nan 0.000 0.508 30 R N 0.577 121.173 120.500 0.160 0.000 2.449 30 R HA 0.489 4.829 4.340 -0.001 0.000 0.296 30 R C 1.271 177.663 176.300 0.152 0.000 1.047 30 R CA 1.885 58.108 56.100 0.205 0.000 1.018 30 R CB -0.146 30.283 30.300 0.215 0.000 0.962 30 R HN 2.582 nan 8.270 nan 0.000 0.428 31 G N 2.009 110.916 108.800 0.177 0.000 2.562 31 G HA2 0.135 4.094 3.960 -0.001 0.000 0.250 31 G HA3 0.135 4.094 3.960 -0.001 0.000 0.250 31 G C 0.011 174.968 174.900 0.094 0.000 1.269 31 G CA -0.503 44.671 45.100 0.123 0.000 0.919 31 G HN 1.460 nan 8.290 nan 0.000 0.574 32 G N -2.552 106.238 108.800 -0.017 0.000 2.312 32 G HA2 0.647 4.607 3.960 -0.001 0.000 0.347 32 G HA3 0.647 4.607 3.960 -0.001 0.000 0.347 32 G C -0.389 174.244 174.900 -0.445 0.000 1.564 32 G CA 1.069 46.003 45.100 -0.277 0.000 0.981 32 G HN 3.017 nan 8.290 nan 0.000 0.678 33 S N -0.314 114.870 115.700 -0.862 0.000 2.627 33 S HA 1.063 5.532 4.470 -0.001 0.000 0.268 33 S C 0.525 174.845 174.600 -0.467 0.000 1.130 33 S CA 0.704 58.598 58.200 -0.510 0.000 0.819 33 S CB 1.183 64.293 63.200 -0.149 0.000 1.100 33 S HN 3.260 nan 8.310 nan 0.000 0.465 34 G N 0.502 109.247 108.800 -0.091 0.000 2.482 34 G HA2 0.105 4.065 3.960 -0.001 0.000 0.214 34 G HA3 0.105 4.065 3.960 -0.001 0.000 0.214 34 G C -0.424 174.586 174.900 0.183 0.000 1.271 34 G CA -0.227 44.876 45.100 0.005 0.000 0.944 34 G HN 1.562 nan 8.290 nan 0.000 0.568 35 T N 4.096 118.732 114.554 0.137 0.000 2.749 35 T HA 0.613 4.963 4.350 -0.001 0.000 0.287 35 T C -2.250 172.572 174.700 0.203 0.000 0.970 35 T CA -0.453 61.745 62.100 0.162 0.000 0.980 35 T CB 1.585 70.500 68.868 0.078 0.000 0.924 35 T HN 0.536 nan 8.240 nan 0.000 0.456 36 P HA 0.030 nan 4.420 nan 0.000 0.264 36 P C 1.182 178.553 177.300 0.117 0.000 1.193 36 P CA -0.190 63.042 63.100 0.220 0.000 0.763 36 P CB 0.443 32.202 31.700 0.099 0.000 0.810 37 V N -0.331 119.641 119.914 0.097 0.000 3.041 37 V HA 0.021 4.141 4.120 -0.001 0.000 0.260 37 V C 0.430 176.547 176.094 0.038 0.000 1.105 37 V CA 1.400 63.719 62.300 0.031 0.000 1.125 37 V CB -1.191 30.609 31.823 -0.038 0.000 0.730 37 V HN 0.623 nan 8.190 nan 0.000 0.479 38 D N -2.993 117.454 120.400 0.078 0.000 2.792 38 D HA 0.145 4.785 4.640 -0.001 0.000 0.335 38 D C 0.097 176.447 176.300 0.085 0.000 1.353 38 D CA -0.130 53.916 54.000 0.076 0.000 0.839 38 D CB 0.011 40.863 40.800 0.087 0.000 1.396 38 D HN -0.139 nan 8.370 nan 0.000 0.479 39 D N -0.380 120.060 120.400 0.068 0.000 2.144 39 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 39 D C 1.793 178.133 176.300 0.067 0.000 0.984 39 D CA 0.615 54.649 54.000 0.057 0.000 0.834 39 D CB 0.087 40.916 40.800 0.048 0.000 0.955 39 D HN 0.288 nan 8.370 nan 0.000 0.465 40 L N 0.987 122.246 121.223 0.059 0.000 2.017 40 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 40 L C 1.870 178.773 176.870 0.055 0.000 1.073 40 L CA 1.748 56.581 54.840 -0.013 0.000 0.745 40 L CB -0.388 41.540 42.059 -0.218 0.000 0.894 40 L HN -0.085 nan 8.230 nan 0.000 0.432 41 D N -0.128 120.377 120.400 0.174 0.000 2.178 41 D HA -0.247 4.393 4.640 -0.001 0.000 0.201 41 D C 2.250 178.633 176.300 0.139 0.000 0.980 41 D CA 0.992 55.133 54.000 0.236 0.000 0.842 41 D CB 0.112 41.066 40.800 0.257 0.000 0.948 41 D HN 0.160 nan 8.370 nan 0.000 0.472 42 R N -0.445 120.099 120.500 0.074 0.000 2.115 42 R HA -0.019 4.321 4.340 -0.001 0.000 0.226 42 R C 2.308 178.613 176.300 0.008 0.000 1.100 42 R CA 1.306 57.399 56.100 -0.012 0.000 0.980 42 R CB -0.660 29.639 30.300 -0.001 0.000 0.875 42 R HN 0.209 nan 8.270 nan 0.000 0.445 43 c N -0.846 117.809 118.600 0.092 0.000 2.413 43 c HA -0.138 4.432 4.570 -0.001 0.000 0.276 43 c C 2.800 176.993 174.090 0.172 0.000 1.248 43 c CA 0.613 57.029 56.329 0.145 0.000 1.742 43 c CB -1.260 41.440 42.510 0.317 0.000 2.017 43 c HN 0.649 nan 8.230 nan 0.000 0.481 44 c N 1.106 119.846 118.600 0.232 0.000 2.440 44 c HA -0.126 4.443 4.570 -0.001 0.000 0.278 44 c C 2.940 177.105 174.090 0.125 0.000 1.295 44 c CA 1.600 58.090 56.329 0.268 0.000 1.738 44 c CB -1.562 41.138 42.510 0.317 0.000 1.987 44 c HN 0.796 nan 8.230 nan 0.000 0.492 45 Q N 1.085 120.826 119.800 -0.098 0.000 2.123 45 Q HA -0.119 4.221 4.340 -0.001 0.000 0.199 45 Q C 1.987 177.874 176.000 -0.189 0.000 0.966 45 Q CA 2.069 57.621 55.803 -0.418 0.000 0.845 45 Q CB -0.571 27.421 28.738 -1.243 0.000 0.907 45 Q HN 0.505 nan 8.270 nan 0.000 0.439 46 V N -0.381 119.470 119.914 -0.104 0.000 2.719 46 V HA -0.202 3.918 4.120 -0.001 0.000 0.252 46 V C 2.283 178.359 176.094 -0.029 0.000 1.065 46 V CA 1.869 64.132 62.300 -0.061 0.000 1.086 46 V CB -0.711 31.085 31.823 -0.045 0.000 0.700 46 V HN 0.607 nan 8.190 nan 0.000 0.467 47 H N 0.217 119.211 119.070 -0.127 0.000 2.321 47 H HA -0.180 4.375 4.556 -0.001 0.000 0.300 47 H C 2.104 177.269 175.328 -0.273 0.000 1.087 47 H CA 2.299 58.204 56.048 -0.239 0.000 1.319 47 H CB -0.048 29.550 29.762 -0.274 0.000 1.379 47 H HN 0.463 nan 8.280 nan 0.000 0.501 48 D N 0.014 120.318 120.400 -0.160 0.000 2.104 48 D HA -0.141 4.498 4.640 -0.001 0.000 0.194 48 D C 1.966 178.250 176.300 -0.027 0.000 0.994 48 D CA 1.227 55.166 54.000 -0.103 0.000 0.830 48 D CB -0.480 40.382 40.800 0.103 0.000 0.959 48 D HN 0.520 nan 8.370 nan 0.000 0.452 49 N N -0.663 118.024 118.700 -0.023 0.000 2.142 49 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 49 N C 1.851 177.363 175.510 0.002 0.000 1.023 49 N CA 0.686 53.736 53.050 0.001 0.000 0.852 49 N CB -0.100 38.376 38.487 -0.020 0.000 0.998 49 N HN 0.162 nan 8.380 nan 0.000 0.424 50 c N 0.322 118.904 118.600 -0.029 0.000 2.425 50 c HA -0.127 4.442 4.570 -0.001 0.000 0.277 50 c C 2.303 176.441 174.090 0.079 0.000 1.280 50 c CA 0.593 56.919 56.329 -0.006 0.000 1.744 50 c CB -1.377 41.110 42.510 -0.038 0.000 1.989 50 c HN 0.447 nan 8.230 nan 0.000 0.491 51 Y N 1.683 121.878 120.300 -0.175 0.000 2.242 51 Y HA -0.045 4.505 4.550 -0.001 0.000 0.291 51 Y C 2.376 178.237 175.900 -0.066 0.000 1.137 51 Y CA 1.579 59.592 58.100 -0.145 0.000 1.181 51 Y CB -0.953 37.409 38.460 -0.163 0.000 0.989 51 Y HN 0.404 nan 8.280 nan 0.000 0.527 52 N N 0.300 119.073 118.700 0.122 0.000 2.166 52 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 52 N C 1.699 177.222 175.510 0.020 0.000 1.019 52 N CA 1.487 54.577 53.050 0.066 0.000 0.856 52 N CB -0.273 38.250 38.487 0.060 0.000 0.993 52 N HN 0.425 nan 8.380 nan 0.000 0.426 53 E N 0.302 120.510 120.200 0.012 0.000 2.072 53 E HA 0.067 4.416 4.350 -0.001 0.000 0.190 53 E C 1.905 178.481 176.600 -0.041 0.000 0.982 53 E CA 1.089 57.481 56.400 -0.014 0.000 0.803 53 E CB -0.143 29.549 29.700 -0.012 0.000 0.755 53 E HN 0.347 nan 8.360 nan 0.000 0.453 54 A N 0.816 123.608 122.820 -0.047 0.000 2.015 54 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 54 A C 1.905 179.405 177.584 -0.140 0.000 1.163 54 A CA 1.292 53.275 52.037 -0.091 0.000 0.646 54 A CB -0.311 18.622 19.000 -0.111 0.000 0.806 54 A HN 0.156 nan 8.150 nan 0.000 0.448 55 E N -0.566 119.558 120.200 -0.127 0.000 2.274 55 E HA -0.083 4.267 4.350 -0.001 0.000 0.194 55 E C 1.561 178.046 176.600 -0.191 0.000 0.996 55 E CA 0.657 56.949 56.400 -0.180 0.000 0.840 55 E CB 0.004 29.661 29.700 -0.071 0.000 0.772 55 E HN 0.541 nan 8.360 nan 0.000 0.491 56 K N 0.717 121.046 120.400 -0.119 0.000 2.504 56 K HA 0.030 4.350 4.320 -0.001 0.000 0.195 56 K C 0.767 177.298 176.600 -0.114 0.000 1.036 56 K CA 0.183 56.413 56.287 -0.096 0.000 0.984 56 K CB 0.054 32.520 32.500 -0.057 0.000 0.788 56 K HN 0.227 nan 8.250 nan 0.000 0.488 57 I N -1.121 119.361 120.570 -0.146 0.000 2.291 57 I HA 0.215 4.385 4.170 -0.001 0.000 0.290 57 I C -0.467 175.518 176.117 -0.221 0.000 1.050 57 I CA -0.315 60.898 61.300 -0.146 0.000 1.245 57 I CB 1.345 39.272 38.000 -0.122 0.000 1.405 57 I HN -0.205 nan 8.210 nan 0.000 0.478 58 S N 4.770 120.353 115.700 -0.194 0.000 2.564 58 S HA 0.501 4.971 4.470 -0.001 0.000 0.278 58 S C 1.160 175.587 174.600 -0.288 0.000 1.333 58 S CA 0.880 58.926 58.200 -0.257 0.000 1.048 58 S CB 0.813 63.918 63.200 -0.158 0.000 0.900 58 S HN 1.258 nan 8.310 nan 0.000 0.505 59 G N 1.912 110.440 108.800 -0.453 0.000 2.176 59 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 59 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 59 G C 0.271 174.766 174.900 -0.675 0.000 0.979 59 G CA 0.067 44.909 45.100 -0.430 0.000 0.641 59 G HN 0.895 nan 8.290 nan 0.000 0.530 60 c N 1.501 119.629 118.600 -0.787 0.000 2.265 60 c HA 0.732 5.301 4.570 -0.001 0.000 0.332 60 c C 0.038 173.695 174.090 -0.721 0.000 1.248 60 c CA -0.895 55.094 56.329 -0.568 0.000 1.727 60 c CB -0.991 41.318 42.510 -0.335 0.000 2.348 60 c HN 0.367 nan 8.230 nan 0.000 0.519 61 W N 8.095 129.389 121.300 -0.010 0.000 2.363 61 W HA 0.338 4.997 4.660 -0.001 0.000 0.314 61 W C -1.674 174.817 176.519 -0.047 0.000 0.994 61 W CA -2.263 55.080 57.345 -0.004 0.000 1.449 61 W CB 0.610 30.140 29.460 0.116 0.000 1.248 61 W HN 0.553 nan 8.180 nan 0.000 0.409 62 P HA -0.278 nan 4.420 nan 0.000 0.217 62 P C 1.269 178.476 177.300 -0.154 0.000 1.148 62 P CA 1.625 64.519 63.100 -0.344 0.000 0.828 62 P CB 0.232 31.274 31.700 -1.096 0.000 0.783 63 Y N -1.542 118.588 120.300 -0.283 0.000 2.224 63 Y HA -0.082 4.467 4.550 -0.001 0.000 0.289 63 Y C 2.072 177.619 175.900 -0.588 0.000 1.146 63 Y CA 0.874 58.694 58.100 -0.467 0.000 1.182 63 Y CB -1.098 36.862 38.460 -0.833 0.000 0.983 63 Y HN -0.065 nan 8.280 nan 0.000 0.524 64 F N -1.131 118.955 119.950 0.227 0.000 2.706 64 F HA 0.241 4.767 4.527 -0.001 0.000 0.308 64 F C 0.810 176.662 175.800 0.086 0.000 1.095 64 F CA -0.514 57.569 58.000 0.138 0.000 1.244 64 F CB 0.043 39.123 39.000 0.133 0.000 1.063 64 F HN -0.390 nan 8.300 nan 0.000 0.582 65 K N 2.066 122.591 120.400 0.208 0.000 2.378 65 K HA 0.122 4.441 4.320 -0.001 0.000 0.288 65 K C 0.266 176.886 176.600 0.033 0.000 1.057 65 K CA 0.092 56.459 56.287 0.132 0.000 0.971 65 K CB 0.102 32.668 32.500 0.111 0.000 0.975 65 K HN 0.093 nan 8.250 nan 0.000 0.475 66 T N 3.732 118.291 114.554 0.007 0.000 2.909 66 T HA 0.474 4.824 4.350 -0.001 0.000 0.289 66 T C -0.562 174.128 174.700 -0.016 0.000 1.005 66 T CA -0.303 61.720 62.100 -0.128 0.000 1.084 66 T CB 0.225 69.061 68.868 -0.052 0.000 0.975 66 T HN 0.467 nan 8.240 nan 0.000 0.509 67 Y N 0.019 120.389 120.300 0.116 0.000 2.669 67 Y HA 0.789 5.338 4.550 -0.001 0.000 0.335 67 Y C -0.596 175.410 175.900 0.177 0.000 1.116 67 Y CA -1.762 56.406 58.100 0.114 0.000 1.081 67 Y CB 0.668 39.179 38.460 0.085 0.000 1.297 67 Y HN 0.540 nan 8.280 nan 0.000 0.484 68 S N 1.146 117.122 115.700 0.460 0.000 2.475 68 S HA 0.697 5.167 4.470 -0.001 0.000 0.298 68 S C -1.521 173.316 174.600 0.395 0.000 1.119 68 S CA -0.613 57.786 58.200 0.332 0.000 1.085 68 S CB 0.513 63.804 63.200 0.152 0.000 1.028 68 S HN 0.764 nan 8.310 nan 0.000 0.489 69 Y N 0.089 120.494 120.300 0.175 0.000 2.725 69 Y HA 0.762 5.311 4.550 -0.001 0.000 0.333 69 Y C -1.288 174.658 175.900 0.076 0.000 1.242 69 Y CA -1.117 57.042 58.100 0.099 0.000 1.059 69 Y CB 1.018 39.548 38.460 0.116 0.000 1.306 69 Y HN 0.547 nan 8.280 nan 0.000 0.454 70 E N 0.815 120.987 120.200 -0.046 0.000 2.308 70 E HA 0.506 4.855 4.350 -0.001 0.000 0.275 70 E C -1.997 174.647 176.600 0.073 0.000 0.890 70 E CA -0.918 55.401 56.400 -0.135 0.000 0.754 70 E CB 2.343 32.009 29.700 -0.058 0.000 1.207 70 E HN 0.963 nan 8.360 nan 0.000 0.426 71 c N 3.137 121.758 118.600 0.035 0.000 2.303 71 c HA 0.699 5.268 4.570 -0.001 0.000 0.326 71 c C -0.762 173.347 174.090 0.031 0.000 1.285 71 c CA -0.162 56.221 56.329 0.089 0.000 1.675 71 c CB -0.366 42.216 42.510 0.121 0.000 2.289 71 c HN 0.580 nan 8.230 nan 0.000 0.512 72 S N 5.467 121.185 115.700 0.031 0.000 2.524 72 S HA 0.275 4.744 4.470 -0.001 0.000 0.227 72 S C -0.815 173.795 174.600 0.017 0.000 1.304 72 S CA -0.353 57.857 58.200 0.016 0.000 1.185 72 S CB 1.021 64.227 63.200 0.010 0.000 1.104 72 S HN 0.852 nan 8.310 nan 0.000 0.475 73 Q N 1.496 121.306 119.800 0.017 0.000 2.352 73 Q HA -0.223 4.116 4.340 -0.001 0.000 0.347 73 Q C 1.238 177.247 176.000 0.015 0.000 1.233 73 Q CA 1.703 57.515 55.803 0.015 0.000 1.080 73 Q CB -1.579 27.166 28.738 0.011 0.000 1.195 73 Q HN 1.598 nan 8.270 nan 0.000 0.297 74 G N 0.544 109.355 108.800 0.018 0.000 2.217 74 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.246 74 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.246 74 G C 0.227 175.134 174.900 0.011 0.000 0.990 74 G CA 1.012 46.121 45.100 0.014 0.000 0.627 74 G HN 1.262 nan 8.290 nan 0.000 0.522 75 T N -1.016 113.548 114.554 0.016 0.000 2.940 75 T HA 0.816 5.166 4.350 -0.001 0.000 0.288 75 T C -0.419 174.301 174.700 0.033 0.000 1.033 75 T CA -0.772 61.337 62.100 0.015 0.000 1.033 75 T CB 2.554 71.428 68.868 0.011 0.000 1.079 75 T HN 0.739 nan 8.240 nan 0.000 0.496 76 L N 1.380 122.621 121.223 0.030 0.000 2.409 76 L HA 0.753 5.093 4.340 -0.001 0.000 0.262 76 L C -0.524 176.371 176.870 0.041 0.000 0.992 76 L CA -0.878 54.000 54.840 0.063 0.000 0.817 76 L CB 2.885 44.970 42.059 0.043 0.000 1.350 76 L HN 0.947 nan 8.230 nan 0.000 0.411 77 T N -1.147 113.450 114.554 0.071 0.000 2.923 77 T HA 0.418 4.767 4.350 -0.001 0.000 0.311 77 T C -0.713 174.031 174.700 0.073 0.000 1.183 77 T CA -0.624 61.501 62.100 0.041 0.000 1.020 77 T CB 1.442 70.325 68.868 0.026 0.000 1.165 77 T HN 0.510 nan 8.240 nan 0.000 0.482 78 C N 3.146 122.463 119.300 0.029 0.000 2.463 78 C HA 0.735 5.194 4.460 -0.001 0.000 0.380 78 C C 0.661 175.676 174.990 0.042 0.000 1.264 78 C CA -1.008 58.034 59.018 0.040 0.000 2.161 78 C CB -0.164 27.549 27.740 -0.044 0.000 2.515 78 C HN 0.744 nan 8.230 nan 0.000 0.565 79 K N 1.017 121.456 120.400 0.066 0.000 2.380 79 K HA 0.606 4.925 4.320 -0.001 0.000 0.243 79 K C 0.422 177.049 176.600 0.044 0.000 1.071 79 K CA -0.299 56.013 56.287 0.042 0.000 0.942 79 K CB 0.576 33.094 32.500 0.031 0.000 1.324 79 K HN 0.873 nan 8.250 nan 0.000 0.517 80 G N -1.280 107.539 108.800 0.032 0.000 2.527 80 G HA2 0.395 4.354 3.960 -0.001 0.000 0.248 80 G HA3 0.395 4.354 3.960 -0.001 0.000 0.248 80 G C 0.618 175.542 174.900 0.040 0.000 1.231 80 G CA 0.426 45.544 45.100 0.029 0.000 0.838 80 G HN 0.639 nan 8.290 nan 0.000 0.570 81 G N 0.384 109.207 108.800 0.038 0.000 2.184 81 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.206 81 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.206 81 G C 0.187 175.119 174.900 0.054 0.000 0.995 81 G CA -0.064 45.062 45.100 0.042 0.000 0.651 81 G HN 0.829 nan 8.290 nan 0.000 0.511 82 N N 0.992 119.727 118.700 0.058 0.000 2.472 82 N HA 0.440 5.179 4.740 -0.001 0.000 0.277 82 N C 0.466 175.999 175.510 0.038 0.000 1.081 82 N CA -0.011 53.078 53.050 0.065 0.000 0.973 82 N CB 0.567 39.096 38.487 0.069 0.000 1.105 82 N HN 0.747 nan 8.380 nan 0.000 0.470 83 N N 1.058 119.780 118.700 0.036 0.000 2.366 83 N HA 0.287 5.026 4.740 -0.001 0.000 0.277 83 N C 1.065 176.578 175.510 0.006 0.000 1.275 83 N CA -0.635 52.425 53.050 0.016 0.000 0.964 83 N CB 0.648 39.143 38.487 0.013 0.000 1.167 83 N HN 0.388 nan 8.380 nan 0.000 0.568 84 A N -0.123 122.690 122.820 -0.010 0.000 1.917 84 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 84 A C 2.458 180.024 177.584 -0.031 0.000 1.182 84 A CA 1.525 53.548 52.037 -0.024 0.000 0.633 84 A CB -1.481 17.498 19.000 -0.035 0.000 0.819 84 A HN 0.812 nan 8.150 nan 0.000 0.448 85 c N -1.219 117.360 118.600 -0.034 0.000 2.436 85 c HA 0.078 4.648 4.570 -0.001 0.000 0.277 85 c C 3.311 177.398 174.090 -0.004 0.000 1.241 85 c CA 1.208 57.511 56.329 -0.043 0.000 1.721 85 c CB -1.268 41.211 42.510 -0.051 0.000 2.043 85 c HN 0.696 nan 8.230 nan 0.000 0.472 86 A N -0.013 122.832 122.820 0.042 0.000 1.933 86 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 86 A C 2.357 179.977 177.584 0.060 0.000 1.175 86 A CA 2.229 54.338 52.037 0.120 0.000 0.628 86 A CB -0.975 18.117 19.000 0.153 0.000 0.814 86 A HN 0.750 nan 8.150 nan 0.000 0.444 87 A N -0.187 122.640 122.820 0.012 0.000 1.902 87 A HA 0.172 4.491 4.320 -0.001 0.000 0.217 87 A C 2.507 180.051 177.584 -0.066 0.000 1.181 87 A CA 2.102 54.121 52.037 -0.030 0.000 0.623 87 A CB -0.978 18.009 19.000 -0.021 0.000 0.818 87 A HN 1.008 nan 8.150 nan 0.000 0.443 88 A N -0.711 122.077 122.820 -0.053 0.000 1.873 88 A HA 0.045 4.365 4.320 -0.001 0.000 0.215 88 A C 2.186 179.727 177.584 -0.073 0.000 1.186 88 A CA 1.739 53.739 52.037 -0.062 0.000 0.616 88 A CB -0.870 18.095 19.000 -0.059 0.000 0.823 88 A HN 0.405 nan 8.150 nan 0.000 0.442 89 V N -1.090 118.784 119.914 -0.067 0.000 2.548 89 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 89 V C 2.603 178.609 176.094 -0.146 0.000 1.055 89 V CA 1.550 63.816 62.300 -0.057 0.000 1.065 89 V CB -0.961 30.841 31.823 -0.035 0.000 0.681 89 V HN 0.796 nan 8.190 nan 0.000 0.462 90 C N 0.585 119.674 119.300 -0.352 0.000 2.425 90 C HA -0.190 4.269 4.460 -0.001 0.000 0.277 90 C C 2.571 177.296 174.990 -0.441 0.000 1.280 90 C CA 1.747 60.247 59.018 -0.863 0.000 1.744 90 C CB -0.888 26.398 27.740 -0.757 0.000 1.989 90 C HN 0.690 nan 8.230 nan 0.000 0.491 91 D N -0.624 119.632 120.400 -0.240 0.000 2.144 91 D HA -0.095 4.544 4.640 -0.001 0.000 0.200 91 D C 2.201 178.429 176.300 -0.121 0.000 0.978 91 D CA 1.526 55.435 54.000 -0.151 0.000 0.833 91 D CB -0.280 40.461 40.800 -0.098 0.000 0.961 91 D HN 0.583 nan 8.370 nan 0.000 0.470 92 c N 0.442 118.991 118.600 -0.085 0.000 2.413 92 c HA -0.110 4.460 4.570 -0.001 0.000 0.276 92 c C 2.233 176.301 174.090 -0.037 0.000 1.236 92 c CA 0.754 57.071 56.329 -0.019 0.000 1.735 92 c CB -0.842 41.717 42.510 0.081 0.000 2.031 92 c HN 0.413 nan 8.230 nan 0.000 0.474 93 D N -0.005 120.317 120.400 -0.130 0.000 2.117 93 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 93 D C 2.289 178.470 176.300 -0.199 0.000 0.982 93 D CA 0.920 54.736 54.000 -0.308 0.000 0.828 93 D CB -0.531 40.136 40.800 -0.221 0.000 0.967 93 D HN 0.480 nan 8.370 nan 0.000 0.464 94 R N 0.231 120.611 120.500 -0.201 0.000 2.082 94 R HA -0.154 4.186 4.340 -0.001 0.000 0.234 94 R C 2.039 178.251 176.300 -0.146 0.000 1.136 94 R CA 1.061 57.065 56.100 -0.160 0.000 0.935 94 R CB -0.434 29.777 30.300 -0.149 0.000 0.842 94 R HN 0.076 nan 8.270 nan 0.000 0.430 95 L N 0.785 121.928 121.223 -0.134 0.000 2.079 95 L HA -0.092 4.247 4.340 -0.001 0.000 0.210 95 L C 2.475 179.242 176.870 -0.172 0.000 1.081 95 L CA 2.052 56.821 54.840 -0.117 0.000 0.752 95 L CB -1.132 40.877 42.059 -0.083 0.000 0.896 95 L HN 0.387 nan 8.230 nan 0.000 0.433 96 A N -1.102 121.563 122.820 -0.258 0.000 1.897 96 A HA -0.039 4.280 4.320 -0.001 0.000 0.215 96 A C 2.426 179.552 177.584 -0.762 0.000 1.181 96 A CA 1.458 53.206 52.037 -0.482 0.000 0.620 96 A CB -0.762 17.775 19.000 -0.772 0.000 0.821 96 A HN 0.379 nan 8.150 nan 0.000 0.443 97 A N -0.445 122.048 122.820 -0.545 0.000 2.015 97 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 97 A C 2.050 179.454 177.584 -0.301 0.000 1.163 97 A CA 1.344 53.053 52.037 -0.547 0.000 0.646 97 A CB -0.514 18.307 19.000 -0.298 0.000 0.806 97 A HN 0.489 nan 8.150 nan 0.000 0.448 98 I N -1.455 118.991 120.570 -0.207 0.000 2.406 98 I HA -0.221 3.949 4.170 -0.001 0.000 0.249 98 I C 2.601 178.682 176.117 -0.059 0.000 1.122 98 I CA 0.808 62.048 61.300 -0.101 0.000 1.431 98 I CB -0.229 37.724 38.000 -0.078 0.000 1.087 98 I HN 0.520 nan 8.210 nan 0.000 0.424 99 c N 0.737 119.289 118.600 -0.079 0.000 2.432 99 c HA -0.204 4.366 4.570 -0.001 0.000 0.277 99 c C 2.820 177.000 174.090 0.150 0.000 1.249 99 c CA 0.623 56.964 56.329 0.020 0.000 1.725 99 c CB -1.017 41.504 42.510 0.018 0.000 2.028 99 c HN 0.430 nan 8.230 nan 0.000 0.477 100 F N 1.777 121.653 119.950 -0.124 0.000 2.154 100 F HA -0.074 4.453 4.527 -0.000 0.000 0.301 100 F C 2.584 178.349 175.800 -0.058 0.000 1.087 100 F CA 1.254 59.160 58.000 -0.158 0.000 1.274 100 F CB -1.548 37.188 39.000 -0.440 0.000 1.009 100 F HN 0.338 nan 8.300 nan 0.000 0.485 101 A N -0.447 122.458 122.820 0.142 0.000 2.014 101 A HA 0.105 4.424 4.320 -0.001 0.000 0.218 101 A C 2.415 180.047 177.584 0.079 0.000 1.163 101 A CA 1.458 53.551 52.037 0.093 0.000 0.652 101 A CB -1.150 17.876 19.000 0.043 0.000 0.808 101 A HN 0.356 nan 8.150 nan 0.000 0.449 102 G N -1.507 107.337 108.800 0.074 0.000 3.233 102 G HA2 0.467 4.427 3.960 -0.001 0.000 0.234 102 G HA3 0.467 4.427 3.960 -0.001 0.000 0.234 102 G C 0.315 175.252 174.900 0.062 0.000 1.137 102 G CA 0.680 45.814 45.100 0.056 0.000 0.763 102 G HN 0.731 nan 8.290 nan 0.000 0.549 103 A N 1.159 124.028 122.820 0.082 0.000 2.318 103 A HA 0.778 5.097 4.320 -0.001 0.000 0.324 103 A C -2.538 175.092 177.584 0.076 0.000 1.170 103 A CA -1.423 50.657 52.037 0.071 0.000 0.810 103 A CB 1.375 20.417 19.000 0.070 0.000 1.198 103 A HN 0.076 nan 8.150 nan 0.000 0.484 104 P HA 0.145 nan 4.420 nan 0.000 0.271 104 P C -1.198 176.155 177.300 0.090 0.000 1.216 104 P CA 0.207 63.356 63.100 0.082 0.000 0.776 104 P CB 0.214 31.954 31.700 0.065 0.000 0.881 105 Y N 2.823 123.108 120.300 -0.024 0.000 2.367 105 Y HA 0.277 4.826 4.550 -0.001 0.000 0.342 105 Y C -0.128 175.801 175.900 0.049 0.000 0.979 105 Y CA -0.452 57.607 58.100 -0.068 0.000 1.161 105 Y CB 0.529 38.880 38.460 -0.183 0.000 1.155 105 Y HN 0.244 nan 8.280 nan 0.000 0.503 106 N N 6.554 125.244 118.700 -0.015 0.000 2.469 106 N HA 0.073 4.813 4.740 -0.001 0.000 0.253 106 N C 0.005 175.511 175.510 -0.006 0.000 0.970 106 N CA -0.292 52.786 53.050 0.047 0.000 0.940 106 N CB 1.338 39.842 38.487 0.028 0.000 1.128 106 N HN 0.759 nan 8.380 nan 0.000 0.503 107 D N 1.293 121.765 120.400 0.120 0.000 2.182 107 D HA -0.182 4.457 4.640 -0.001 0.000 0.201 107 D C 1.177 177.498 176.300 0.035 0.000 0.986 107 D CA 1.344 55.432 54.000 0.148 0.000 0.847 107 D CB -0.014 40.864 40.800 0.130 0.000 0.942 107 D HN 0.686 nan 8.370 nan 0.000 0.467 108 N N 0.294 118.983 118.700 -0.018 0.000 2.519 108 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 108 N C 0.782 176.201 175.510 -0.150 0.000 1.062 108 N CA 0.819 53.836 53.050 -0.056 0.000 0.910 108 N CB 0.096 38.555 38.487 -0.047 0.000 0.958 108 N HN -0.006 nan 8.380 nan 0.000 0.445 109 D N -1.351 118.874 120.400 -0.292 0.000 2.369 109 D HA -0.003 4.637 4.640 -0.001 0.000 0.211 109 D C -0.787 175.067 176.300 -0.743 0.000 1.077 109 D CA -0.107 53.538 54.000 -0.591 0.000 0.842 109 D CB 0.035 40.307 40.800 -0.879 0.000 0.947 109 D HN 0.311 nan 8.370 nan 0.000 0.509 110 Y N 1.912 121.911 120.300 -0.502 0.000 2.304 110 Y HA 0.181 4.731 4.550 -0.001 0.000 0.328 110 Y C 0.522 176.313 175.900 -0.182 0.000 1.123 110 Y CA -0.851 57.085 58.100 -0.273 0.000 1.218 110 Y CB 0.438 38.881 38.460 -0.027 0.000 1.207 110 Y HN -0.125 nan 8.280 nan 0.000 0.495 111 N N 4.115 122.372 118.700 -0.739 0.000 2.642 111 N HA -0.241 4.498 4.740 -0.001 0.000 0.269 111 N C -1.157 174.184 175.510 -0.282 0.000 1.073 111 N CA 1.190 53.904 53.050 -0.560 0.000 0.748 111 N CB -1.135 36.987 38.487 -0.608 0.000 0.894 111 N HN 0.718 nan 8.380 nan 0.000 0.548 112 I N -2.409 118.009 120.570 -0.255 0.000 2.783 112 I HA 0.365 4.534 4.170 -0.001 0.000 0.312 112 I C 0.702 176.733 176.117 -0.144 0.000 0.988 112 I CA -1.033 60.160 61.300 -0.179 0.000 1.182 112 I CB 1.196 39.082 38.000 -0.189 0.000 1.368 112 I HN 0.293 nan 8.210 nan 0.000 0.511 113 N N 3.114 121.749 118.700 -0.108 0.000 2.406 113 N HA 0.172 4.912 4.740 -0.001 0.000 0.269 113 N C 0.844 176.301 175.510 -0.087 0.000 1.210 113 N CA -0.319 52.679 53.050 -0.086 0.000 0.966 113 N CB 0.417 38.865 38.487 -0.065 0.000 1.293 113 N HN 0.673 nan 8.380 nan 0.000 0.491 114 L N 2.314 123.481 121.223 -0.093 0.000 2.079 114 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 114 L C 2.373 179.197 176.870 -0.076 0.000 1.081 114 L CA 0.921 55.704 54.840 -0.095 0.000 0.752 114 L CB -0.404 41.599 42.059 -0.095 0.000 0.896 114 L HN 0.517 nan 8.230 nan 0.000 0.433 115 K N 0.406 120.769 120.400 -0.062 0.000 2.057 115 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 115 K C 2.081 178.654 176.600 -0.044 0.000 1.049 115 K CA 1.617 57.875 56.287 -0.048 0.000 0.931 115 K CB -0.460 32.017 32.500 -0.039 0.000 0.714 115 K HN 0.273 nan 8.250 nan 0.000 0.440 116 A N 0.553 123.345 122.820 -0.047 0.000 1.898 116 A HA -0.038 4.281 4.320 -0.001 0.000 0.214 116 A C 1.853 179.411 177.584 -0.044 0.000 1.183 116 A CA 0.967 52.979 52.037 -0.042 0.000 0.622 116 A CB -0.062 18.912 19.000 -0.043 0.000 0.824 116 A HN 0.172 nan 8.150 nan 0.000 0.444 117 R N -1.622 118.845 120.500 -0.055 0.000 2.308 117 R HA 0.221 4.560 4.340 -0.001 0.000 0.202 117 R C -0.113 176.156 176.300 -0.052 0.000 0.898 117 R CA 0.230 56.297 56.100 -0.054 0.000 1.046 117 R CB -0.137 30.122 30.300 -0.069 0.000 1.026 117 R HN 0.514 nan 8.270 nan 0.000 0.512 118 c N 0.000 118.563 118.600 -0.062 0.000 2.653 118 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 118 c CA 0.000 56.285 56.329 -0.072 0.000 1.963 118 c CB 0.000 42.436 42.510 -0.123 0.000 2.134 118 c HN 0.000 nan 8.230 nan 0.000 0.568