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 1ae7_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVQFSYLIQ cANHGKRPTW HYMDYGcYcG AGGSGTPVDE LDRccKIHDD DATA SEQUENCE cYDEAGKXKG cXXXXXFPKM SAYDYYcGEN GPYcRNIKKK cLRFVcDcDV DATA SEQUENCE EAAFcFAKAP YNNANWNIDT KKRcQ 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 0.000 175.644 175.510 0.224 0.000 1.280 1 N CA 0.000 53.166 53.050 0.194 0.000 0.885 1 N CB 0.000 38.613 38.487 0.210 0.000 1.341 2 L N 1.424 122.754 121.223 0.177 0.000 2.093 2 L HA 0.251 4.591 4.340 0.001 0.000 0.208 2 L C 2.034 178.932 176.870 0.047 0.000 1.085 2 L CA 1.239 56.185 54.840 0.178 0.000 0.755 2 L CB -0.349 41.789 42.059 0.132 0.000 0.904 2 L HN 0.324 nan 8.230 nan 0.000 0.435 3 V N -0.860 119.026 119.914 -0.048 0.000 2.261 3 V HA -0.323 3.798 4.120 0.001 0.000 0.246 3 V C 2.439 178.288 176.094 -0.407 0.000 1.047 3 V CA 1.856 64.016 62.300 -0.233 0.000 1.015 3 V CB -0.540 31.186 31.823 -0.163 0.000 0.642 3 V HN 0.511 nan 8.190 nan 0.000 0.446 4 Q N -1.318 118.374 119.800 -0.180 0.000 2.119 4 Q HA -0.180 4.161 4.340 0.001 0.000 0.201 4 Q C 2.237 178.257 176.000 0.032 0.000 0.972 4 Q CA 1.545 57.287 55.803 -0.101 0.000 0.847 4 Q CB -0.269 28.273 28.738 -0.326 0.000 0.903 4 Q HN 0.599 nan 8.270 nan 0.000 0.433 5 F N 1.399 121.324 119.950 -0.042 0.000 2.126 5 F HA -0.221 4.307 4.527 0.001 0.000 0.299 5 F C 2.537 178.264 175.800 -0.121 0.000 1.096 5 F CA 1.546 59.531 58.000 -0.026 0.000 1.255 5 F CB -0.788 38.228 39.000 0.027 0.000 0.997 5 F HN -0.052 nan 8.300 nan 0.000 0.479 6 S N -0.669 114.947 115.700 -0.139 0.000 2.368 6 S HA -0.234 4.237 4.470 0.001 0.000 0.225 6 S C 2.155 176.650 174.600 -0.175 0.000 1.030 6 S CA 1.422 59.472 58.200 -0.249 0.000 0.999 6 S CB -0.675 62.383 63.200 -0.237 0.000 0.844 6 S HN 0.419 nan 8.310 nan 0.000 0.459 7 Y N 2.015 122.258 120.300 -0.096 0.000 2.207 7 Y HA -0.026 4.525 4.550 0.001 0.000 0.287 7 Y C 2.201 177.978 175.900 -0.205 0.000 1.156 7 Y CA 0.587 58.617 58.100 -0.117 0.000 1.182 7 Y CB -0.731 37.673 38.460 -0.094 0.000 0.979 7 Y HN 0.268 nan 8.280 nan 0.000 0.521 8 L N -1.026 120.131 121.223 -0.111 0.000 2.109 8 L HA -0.165 4.176 4.340 0.001 0.000 0.207 8 L C 2.223 178.938 176.870 -0.257 0.000 1.086 8 L CA 1.203 55.925 54.840 -0.196 0.000 0.760 8 L CB -0.709 41.273 42.059 -0.129 0.000 0.910 8 L HN 0.216 nan 8.230 nan 0.000 0.437 9 I N -0.398 119.991 120.570 -0.302 0.000 2.179 9 I HA -0.271 3.900 4.170 0.001 0.000 0.242 9 I C 2.781 178.750 176.117 -0.246 0.000 1.088 9 I CA 1.081 62.157 61.300 -0.374 0.000 1.357 9 I CB -0.297 37.413 38.000 -0.482 0.000 1.051 9 I HN 0.318 nan 8.210 nan 0.000 0.409 10 Q N -0.190 119.517 119.800 -0.155 0.000 2.124 10 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 10 Q C 2.438 178.358 176.000 -0.135 0.000 0.977 10 Q CA 1.644 57.388 55.803 -0.098 0.000 0.850 10 Q CB -1.081 27.646 28.738 -0.017 0.000 0.901 10 Q HN 0.603 nan 8.270 nan 0.000 0.429 11 c N 0.463 118.972 118.600 -0.151 0.000 2.436 11 c HA -0.041 4.530 4.570 0.001 0.000 0.277 11 c C 2.844 176.716 174.090 -0.364 0.000 1.241 11 c CA 1.165 57.378 56.329 -0.193 0.000 1.721 11 c CB -1.040 41.386 42.510 -0.139 0.000 2.043 11 c HN 0.574 nan 8.230 nan 0.000 0.472 12 A N 1.546 124.098 122.820 -0.446 0.000 1.930 12 A HA -0.153 4.168 4.320 0.001 0.000 0.217 12 A C 1.807 179.076 177.584 -0.525 0.000 1.175 12 A CA 1.999 53.688 52.037 -0.579 0.000 0.627 12 A CB -0.738 17.816 19.000 -0.744 0.000 0.815 12 A HN 0.847 nan 8.150 nan 0.000 0.443 13 N N -1.660 116.824 118.700 -0.361 0.000 2.322 13 N HA -0.081 4.660 4.740 0.001 0.000 0.194 13 N C 0.159 175.589 175.510 -0.133 0.000 1.126 13 N CA 0.610 53.548 53.050 -0.187 0.000 0.845 13 N CB -0.622 37.834 38.487 -0.053 0.000 0.976 13 N HN 0.584 nan 8.380 nan 0.000 0.475 14 H N -1.293 117.744 119.070 -0.054 0.000 3.010 14 H HA -0.179 4.378 4.556 0.001 0.000 0.272 14 H C 1.275 176.573 175.328 -0.050 0.000 1.151 14 H CA 1.246 57.269 56.048 -0.043 0.000 1.159 14 H CB -1.614 28.131 29.762 -0.028 0.000 1.295 14 H HN 0.646 nan 8.280 nan 0.000 0.344 15 G N 0.034 108.828 108.800 -0.009 0.000 2.176 15 G HA2 -0.417 3.544 3.960 0.001 0.000 0.232 15 G HA3 -0.417 3.544 3.960 0.001 0.000 0.232 15 G C 1.112 175.968 174.900 -0.074 0.000 0.986 15 G CA 1.311 46.389 45.100 -0.036 0.000 0.643 15 G HN 0.553 nan 8.290 nan 0.000 0.522 16 K N 1.282 121.651 120.400 -0.052 0.000 2.097 16 K HA -0.180 4.141 4.320 0.001 0.000 0.214 16 K C 1.312 177.770 176.600 -0.236 0.000 1.052 16 K CA 2.386 58.613 56.287 -0.100 0.000 0.932 16 K CB -0.167 32.305 32.500 -0.047 0.000 0.716 16 K HN 0.970 nan 8.250 nan 0.000 0.455 17 R N -1.217 119.102 120.500 -0.301 0.000 2.707 17 R HA 0.448 4.789 4.340 0.001 0.000 0.272 17 R C -2.886 173.066 176.300 -0.579 0.000 1.011 17 R CA -2.023 53.714 56.100 -0.604 0.000 0.893 17 R CB 1.451 31.201 30.300 -0.918 0.000 1.233 17 R HN -0.153 nan 8.270 nan 0.000 0.464 18 P HA 0.045 nan 4.420 nan 0.000 0.271 18 P C 0.190 177.206 177.300 -0.474 0.000 1.218 18 P CA -0.156 62.600 63.100 -0.573 0.000 0.780 18 P CB 0.908 32.218 31.700 -0.650 0.000 0.901 19 T N 1.109 115.593 114.554 -0.116 0.000 2.803 19 T HA -0.135 4.215 4.350 0.001 0.000 0.269 19 T C 1.488 176.283 174.700 0.158 0.000 1.052 19 T CA 1.423 63.576 62.100 0.088 0.000 1.136 19 T CB -0.556 68.341 68.868 0.048 0.000 0.864 19 T HN 0.642 nan 8.240 nan 0.000 0.467 20 W N 1.365 122.717 121.300 0.088 0.000 2.421 20 W HA -0.116 4.545 4.660 0.001 0.000 0.270 20 W C 1.556 178.207 176.519 0.221 0.000 1.233 20 W CA 0.484 57.926 57.345 0.162 0.000 1.226 20 W CB -1.118 28.422 29.460 0.133 0.000 1.121 20 W HN 0.478 nan 8.180 nan 0.000 0.579 21 H N -0.240 118.479 119.070 -0.584 0.000 2.489 21 H HA -0.144 4.412 4.556 0.001 0.000 0.293 21 H C 0.719 175.982 175.328 -0.109 0.000 1.066 21 H CA 1.600 57.207 56.048 -0.735 0.000 1.305 21 H CB -0.190 28.797 29.762 -1.290 0.000 1.386 21 H HN 0.220 nan 8.280 nan 0.000 0.551 22 Y N -1.053 119.376 120.300 0.214 0.000 2.468 22 Y HA 0.078 4.629 4.550 0.001 0.000 0.268 22 Y C 1.686 177.701 175.900 0.192 0.000 1.177 22 Y CA -0.148 58.003 58.100 0.084 0.000 1.265 22 Y CB 0.380 38.703 38.460 -0.229 0.000 1.103 22 Y HN 0.161 nan 8.280 nan 0.000 0.522 23 M N -0.671 119.211 119.600 0.470 0.000 2.465 23 M HA 0.112 4.593 4.480 0.001 0.000 0.249 23 M C -0.237 176.203 176.300 0.233 0.000 1.130 23 M CA 0.776 56.286 55.300 0.349 0.000 1.067 23 M CB 0.170 32.985 32.600 0.357 0.000 1.394 23 M HN 0.119 nan 8.290 nan 0.000 0.483 24 D N 0.333 120.846 120.400 0.189 0.000 2.735 24 D HA 0.160 4.800 4.640 0.001 0.000 0.291 24 D C -1.886 174.271 176.300 -0.238 0.000 1.205 24 D CA -0.113 53.769 54.000 -0.196 0.000 0.777 24 D CB 0.349 40.816 40.800 -0.556 0.000 1.234 24 D HN 0.056 nan 8.370 nan 0.000 0.520 25 Y N 1.208 121.461 120.300 -0.079 0.000 2.442 25 Y HA 0.531 5.082 4.550 0.001 0.000 0.344 25 Y C 0.799 176.666 175.900 -0.055 0.000 0.976 25 Y CA 0.561 58.636 58.100 -0.041 0.000 1.040 25 Y CB 1.568 40.058 38.460 0.051 0.000 1.228 25 Y HN 0.389 nan 8.280 nan 0.000 0.451 26 G N 2.567 111.210 108.800 -0.261 0.000 2.578 26 G HA2 -0.323 3.637 3.960 0.001 0.000 0.275 26 G HA3 -0.323 3.637 3.960 0.001 0.000 0.275 26 G C 0.736 175.603 174.900 -0.055 0.000 1.271 26 G CA 0.058 45.089 45.100 -0.115 0.000 0.941 26 G HN 0.963 nan 8.290 nan 0.000 0.564 27 c N -1.573 117.030 118.600 0.005 0.000 2.533 27 c HA 0.360 4.931 4.570 0.001 0.000 0.272 27 c C 2.001 175.913 174.090 -0.297 0.000 1.371 27 c CA 1.430 57.676 56.329 -0.138 0.000 1.758 27 c CB -1.060 41.350 42.510 -0.166 0.000 1.972 27 c HN 0.497 nan 8.230 nan 0.000 0.522 28 Y N -1.388 118.950 120.300 0.064 0.000 2.426 28 Y HA 0.247 4.798 4.550 0.001 0.000 0.249 28 Y C 1.208 177.177 175.900 0.116 0.000 1.103 28 Y CA -0.272 57.880 58.100 0.087 0.000 1.256 28 Y CB 0.009 38.527 38.460 0.097 0.000 1.208 28 Y HN 0.116 nan 8.280 nan 0.000 0.519 29 c N 2.122 120.870 118.600 0.246 0.000 2.192 29 c HA 0.761 5.332 4.570 0.001 0.000 0.337 29 c C 1.117 175.311 174.090 0.174 0.000 1.103 29 c CA 0.154 56.616 56.329 0.221 0.000 1.581 29 c CB -1.203 41.420 42.510 0.189 0.000 2.070 29 c HN 0.781 nan 8.230 nan 0.000 0.485 30 G N 2.020 110.920 108.800 0.166 0.000 2.366 30 G HA2 0.380 4.341 3.960 0.001 0.000 0.190 30 G HA3 0.380 4.341 3.960 0.001 0.000 0.190 30 G C 0.413 175.369 174.900 0.092 0.000 1.299 30 G CA 0.250 45.419 45.100 0.115 0.000 1.056 30 G HN 0.656 nan 8.290 nan 0.000 0.468 31 A N -0.334 122.512 122.820 0.044 0.000 1.878 31 A HA 0.616 4.937 4.320 0.001 0.000 0.213 31 A C 1.940 179.532 177.584 0.014 0.000 1.192 31 A CA 2.377 54.436 52.037 0.036 0.000 0.619 31 A CB -1.019 17.991 19.000 0.016 0.000 0.837 31 A HN 2.057 nan 8.150 nan 0.000 0.446 32 G N -1.836 106.945 108.800 -0.032 0.000 2.525 32 G HA2 0.420 4.381 3.960 0.001 0.000 0.276 32 G HA3 0.420 4.381 3.960 0.001 0.000 0.276 32 G C 0.471 175.301 174.900 -0.116 0.000 1.388 32 G CA 0.149 45.206 45.100 -0.071 0.000 1.050 32 G HN 1.224 nan 8.290 nan 0.000 0.520 33 G N -1.121 107.554 108.800 -0.208 0.000 5.569 33 G HA2 0.470 4.431 3.960 0.001 0.000 0.192 33 G HA3 0.470 4.431 3.960 0.001 0.000 0.192 33 G C -0.042 174.613 174.900 -0.408 0.000 0.708 33 G CA 0.767 45.660 45.100 -0.345 0.000 0.628 33 G HN 1.108 nan 8.290 nan 0.000 0.345 34 S N -0.394 115.033 115.700 -0.455 0.000 2.704 34 S HA 0.941 5.412 4.470 0.001 0.000 0.305 34 S C 0.747 175.239 174.600 -0.179 0.000 1.107 34 S CA 0.281 58.358 58.200 -0.206 0.000 0.993 34 S CB 2.393 65.530 63.200 -0.105 0.000 1.110 34 S HN 2.076 nan 8.310 nan 0.000 0.534 35 G N 0.534 109.355 108.800 0.034 0.000 2.693 35 G HA2 -0.078 3.882 3.960 0.001 0.000 0.226 35 G HA3 -0.078 3.882 3.960 0.001 0.000 0.226 35 G C -0.365 174.675 174.900 0.232 0.000 1.354 35 G CA -0.328 44.827 45.100 0.091 0.000 0.873 35 G HN 1.267 nan 8.290 nan 0.000 0.562 36 T N 3.286 117.942 114.554 0.171 0.000 2.845 36 T HA 0.574 4.925 4.350 0.001 0.000 0.288 36 T C -2.174 172.661 174.700 0.224 0.000 0.980 36 T CA -0.417 61.787 62.100 0.172 0.000 1.071 36 T CB 1.522 70.443 68.868 0.088 0.000 0.941 36 T HN 0.549 nan 8.240 nan 0.000 0.487 37 P HA 0.002 nan 4.420 nan 0.000 0.262 37 P C 1.208 178.582 177.300 0.124 0.000 1.182 37 P CA -0.180 63.035 63.100 0.192 0.000 0.761 37 P CB 0.324 32.051 31.700 0.044 0.000 0.795 38 V N -0.007 119.978 119.914 0.118 0.000 2.809 38 V HA -0.033 4.088 4.120 0.001 0.000 0.256 38 V C 0.520 176.650 176.094 0.059 0.000 1.080 38 V CA 1.703 64.038 62.300 0.058 0.000 1.102 38 V CB -1.111 30.712 31.823 0.000 0.000 0.705 38 V HN 0.617 nan 8.190 nan 0.000 0.475 39 D N -1.528 118.928 120.400 0.093 0.000 2.851 39 D HA 0.107 4.748 4.640 0.001 0.000 0.339 39 D C 0.974 177.327 176.300 0.089 0.000 1.347 39 D CA 0.100 54.153 54.000 0.087 0.000 0.888 39 D CB 0.206 41.068 40.800 0.103 0.000 1.431 39 D HN 0.110 nan 8.370 nan 0.000 0.509 40 E N -0.005 120.240 120.200 0.075 0.000 2.110 40 E HA -0.140 4.211 4.350 0.001 0.000 0.193 40 E C 1.907 178.549 176.600 0.070 0.000 0.988 40 E CA 0.777 57.217 56.400 0.068 0.000 0.804 40 E CB -0.394 29.343 29.700 0.061 0.000 0.745 40 E HN 0.383 nan 8.360 nan 0.000 0.458 41 L N 2.159 123.409 121.223 0.045 0.000 2.083 41 L HA -0.128 4.212 4.340 0.001 0.000 0.209 41 L C 1.919 178.785 176.870 -0.007 0.000 1.083 41 L CA 2.149 56.955 54.840 -0.056 0.000 0.752 41 L CB -0.714 41.152 42.059 -0.321 0.000 0.899 41 L HN -0.056 nan 8.230 nan 0.000 0.433 42 D N -0.572 119.905 120.400 0.129 0.000 2.144 42 D HA -0.161 4.479 4.640 0.001 0.000 0.200 42 D C 2.285 178.662 176.300 0.128 0.000 0.978 42 D CA 1.086 55.205 54.000 0.199 0.000 0.833 42 D CB 0.053 41.005 40.800 0.254 0.000 0.961 42 D HN 0.319 nan 8.370 nan 0.000 0.470 43 R N -0.455 120.090 120.500 0.074 0.000 2.120 43 R HA -0.090 4.251 4.340 0.001 0.000 0.234 43 R C 2.556 178.887 176.300 0.052 0.000 1.123 43 R CA 1.114 57.222 56.100 0.013 0.000 0.975 43 R CB -0.601 29.710 30.300 0.018 0.000 0.866 43 R HN 0.294 nan 8.270 nan 0.000 0.446 44 c N -0.236 118.441 118.600 0.128 0.000 2.413 44 c HA -0.147 4.423 4.570 0.001 0.000 0.277 44 c C 2.878 177.143 174.090 0.293 0.000 1.265 44 c CA 0.292 56.757 56.329 0.227 0.000 1.752 44 c CB -0.806 41.953 42.510 0.415 0.000 1.998 44 c HN 0.622 nan 8.230 nan 0.000 0.489 45 c N 0.044 118.819 118.600 0.292 0.000 2.475 45 c HA -0.061 4.510 4.570 0.001 0.000 0.279 45 c C 2.742 176.967 174.090 0.225 0.000 1.322 45 c CA 0.764 57.288 56.329 0.326 0.000 1.734 45 c CB -1.110 41.585 42.510 0.308 0.000 2.005 45 c HN 0.643 nan 8.230 nan 0.000 0.495 46 K N 1.097 121.521 120.400 0.040 0.000 2.026 46 K HA -0.129 4.192 4.320 0.001 0.000 0.208 46 K C 1.813 178.379 176.600 -0.056 0.000 1.048 46 K CA 1.560 57.722 56.287 -0.209 0.000 0.929 46 K CB -0.281 31.821 32.500 -0.664 0.000 0.713 46 K HN 0.441 nan 8.250 nan 0.000 0.439 47 I N 0.547 121.110 120.570 -0.013 0.000 2.208 47 I HA -0.336 3.834 4.170 0.001 0.000 0.245 47 I C 2.705 178.850 176.117 0.047 0.000 1.097 47 I CA 1.446 62.755 61.300 0.016 0.000 1.363 47 I CB -0.516 37.499 38.000 0.025 0.000 1.051 47 I HN 0.414 nan 8.210 nan 0.000 0.413 48 H N 1.060 120.112 119.070 -0.029 0.000 2.353 48 H HA -0.194 4.363 4.556 0.001 0.000 0.300 48 H C 1.638 176.902 175.328 -0.107 0.000 1.090 48 H CA 1.959 57.934 56.048 -0.121 0.000 1.327 48 H CB 0.100 29.762 29.762 -0.166 0.000 1.383 48 H HN 0.314 nan 8.280 nan 0.000 0.508 49 D N 0.592 121.006 120.400 0.024 0.000 2.097 49 D HA -0.131 4.510 4.640 0.001 0.000 0.195 49 D C 1.836 178.189 176.300 0.088 0.000 0.989 49 D CA 1.067 55.104 54.000 0.062 0.000 0.827 49 D CB -0.443 40.458 40.800 0.168 0.000 0.966 49 D HN 0.435 nan 8.370 nan 0.000 0.456 50 D N -0.125 120.315 120.400 0.068 0.000 2.133 50 D HA -0.146 4.495 4.640 0.001 0.000 0.195 50 D C 2.165 178.530 176.300 0.108 0.000 0.997 50 D CA 0.594 54.639 54.000 0.076 0.000 0.840 50 D CB -0.684 40.142 40.800 0.045 0.000 0.947 50 D HN 0.199 nan 8.370 nan 0.000 0.452 51 c N 0.095 118.744 118.600 0.081 0.000 2.432 51 c HA -0.188 4.383 4.570 0.001 0.000 0.277 51 c C 2.533 176.806 174.090 0.304 0.000 1.249 51 c CA 0.353 56.763 56.329 0.136 0.000 1.725 51 c CB -1.301 41.207 42.510 -0.003 0.000 2.028 51 c HN 0.299 nan 8.230 nan 0.000 0.477 52 Y N 0.856 121.153 120.300 -0.006 0.000 2.293 52 Y HA -0.075 4.476 4.550 0.002 0.000 0.291 52 Y C 2.141 178.174 175.900 0.222 0.000 1.137 52 Y CA 1.908 60.109 58.100 0.169 0.000 1.202 52 Y CB -1.025 37.481 38.460 0.078 0.000 0.990 52 Y HN 0.487 nan 8.280 nan 0.000 0.537 53 D N -0.183 120.379 120.400 0.269 0.000 2.144 53 D HA -0.173 4.467 4.640 0.001 0.000 0.200 53 D C 2.135 178.503 176.300 0.112 0.000 0.978 53 D CA 1.334 55.438 54.000 0.174 0.000 0.833 53 D CB -0.049 40.830 40.800 0.131 0.000 0.961 53 D HN 0.432 nan 8.370 nan 0.000 0.470 54 E N -0.392 119.877 120.200 0.115 0.000 2.051 54 E HA -0.193 4.158 4.350 0.001 0.000 0.192 54 E C 2.000 178.511 176.600 -0.149 0.000 0.991 54 E CA 1.090 57.510 56.400 0.033 0.000 0.799 54 E CB -0.219 29.571 29.700 0.150 0.000 0.748 54 E HN 0.306 nan 8.360 nan 0.000 0.449 55 A N 0.673 123.429 122.820 -0.107 0.000 1.940 55 A HA -0.114 4.207 4.320 0.001 0.000 0.219 55 A C 2.395 179.755 177.584 -0.373 0.000 1.176 55 A CA 1.773 53.553 52.037 -0.428 0.000 0.631 55 A CB -1.171 17.585 19.000 -0.407 0.000 0.814 55 A HN 0.467 nan 8.150 nan 0.000 0.446 56 G N -0.209 108.540 108.800 -0.085 0.000 2.408 56 G HA2 -0.040 3.921 3.960 0.001 0.000 0.217 56 G HA3 -0.040 3.921 3.960 0.001 0.000 0.217 56 G C 1.004 175.885 174.900 -0.033 0.000 1.150 56 G CA 0.532 45.665 45.100 0.056 0.000 0.776 56 G HN 0.373 nan 8.290 nan 0.000 0.542 60 G N 1.533 110.238 108.800 -0.159 0.000 2.160 60 G HA2 -0.312 3.649 3.960 0.001 0.000 0.251 60 G HA3 -0.312 3.649 3.960 0.001 0.000 0.251 60 G C 0.363 175.174 174.900 -0.149 0.000 1.008 60 G CA 0.437 45.470 45.100 -0.113 0.000 0.724 60 G HN 0.324 nan 8.290 nan 0.000 0.514 68 P HA 0.201 nan 4.420 nan 0.000 0.270 68 P C -0.967 176.441 177.300 0.179 0.000 1.223 68 P CA -0.436 62.776 63.100 0.187 0.000 0.785 68 P CB 0.738 32.487 31.700 0.082 0.000 0.923 69 K N 1.396 121.916 120.400 0.200 0.000 2.416 69 K HA 0.036 4.357 4.320 0.001 0.000 0.283 69 K C 1.570 178.217 176.600 0.078 0.000 1.037 69 K CA -0.133 56.236 56.287 0.136 0.000 0.995 69 K CB 0.454 33.041 32.500 0.144 0.000 0.938 69 K HN 0.524 nan 8.250 nan 0.000 0.475 70 M N 1.876 121.510 119.600 0.058 0.000 2.084 70 M HA -0.186 4.295 4.480 0.001 0.000 0.259 70 M C 0.540 176.867 176.300 0.046 0.000 1.072 70 M CA 2.156 57.482 55.300 0.043 0.000 1.107 70 M CB -0.002 32.618 32.600 0.033 0.000 1.299 70 M HN 0.632 nan 8.290 nan 0.000 0.413 71 S N -0.427 115.305 115.700 0.053 0.000 3.132 71 S HA 0.779 5.250 4.470 0.001 0.000 0.322 71 S C -0.428 174.195 174.600 0.038 0.000 1.124 71 S CA -0.524 57.703 58.200 0.044 0.000 0.906 71 S CB 0.742 63.969 63.200 0.044 0.000 1.349 71 S HN 0.591 nan 8.310 nan 0.000 0.686 72 A N 1.062 123.896 122.820 0.025 0.000 2.409 72 A HA 0.573 4.894 4.320 0.001 0.000 0.262 72 A C -0.118 177.501 177.584 0.057 0.000 1.113 72 A CA -0.549 51.474 52.037 -0.024 0.000 0.790 72 A CB -0.900 18.105 19.000 0.010 0.000 1.046 72 A HN 0.880 nan 8.150 nan 0.000 0.496 73 Y N 0.471 120.856 120.300 0.142 0.000 2.299 73 Y HA 0.507 5.058 4.550 0.001 0.000 0.335 73 Y C 0.168 176.179 175.900 0.185 0.000 1.287 73 Y CA -1.908 56.275 58.100 0.138 0.000 1.424 73 Y CB 0.177 38.713 38.460 0.126 0.000 1.326 73 Y HN 0.579 nan 8.280 nan 0.000 0.567 74 D N 1.053 121.688 120.400 0.391 0.000 2.264 74 D HA 0.269 4.910 4.640 0.001 0.000 0.250 74 D C -1.179 175.316 176.300 0.324 0.000 1.113 74 D CA 0.016 54.177 54.000 0.268 0.000 0.871 74 D CB 0.119 40.997 40.800 0.130 0.000 1.167 74 D HN 0.591 nan 8.370 nan 0.000 0.447 75 Y N 1.450 121.828 120.300 0.130 0.000 2.625 75 Y HA 0.590 5.141 4.550 0.001 0.000 0.338 75 Y C -2.198 173.669 175.900 -0.055 0.000 1.123 75 Y CA -1.452 56.661 58.100 0.022 0.000 1.046 75 Y CB 0.878 39.401 38.460 0.106 0.000 1.299 75 Y HN 0.287 nan 8.280 nan 0.000 0.464 76 Y N 1.477 121.467 120.300 -0.518 0.000 2.442 76 Y HA 0.558 5.109 4.550 0.001 0.000 0.344 76 Y C -1.106 174.616 175.900 -0.296 0.000 0.976 76 Y CA -1.989 55.760 58.100 -0.586 0.000 1.040 76 Y CB 1.977 40.035 38.460 -0.671 0.000 1.228 76 Y HN 1.164 nan 8.280 nan 0.000 0.451 77 c N 6.755 124.912 118.600 -0.739 0.000 2.192 77 c HA 0.772 5.343 4.570 0.001 0.000 0.337 77 c C 0.810 174.514 174.090 -0.643 0.000 1.103 77 c CA 0.219 56.285 56.329 -0.439 0.000 1.581 77 c CB -2.155 40.209 42.510 -0.245 0.000 2.070 77 c HN 1.005 nan 8.230 nan 0.000 0.485 78 G N 3.408 112.111 108.800 -0.161 0.000 2.568 78 G HA2 0.295 4.256 3.960 0.001 0.000 0.293 78 G HA3 0.295 4.256 3.960 0.001 0.000 0.293 78 G C 0.553 175.531 174.900 0.131 0.000 1.347 78 G CA -0.065 45.114 45.100 0.132 0.000 1.039 78 G HN 0.684 nan 8.290 nan 0.000 0.523 79 E N 0.097 120.399 120.200 0.170 0.000 2.110 79 E HA -0.179 4.171 4.350 0.001 0.000 0.193 79 E C 2.344 179.047 176.600 0.171 0.000 0.988 79 E CA 1.816 58.301 56.400 0.142 0.000 0.804 79 E CB -0.069 29.703 29.700 0.119 0.000 0.745 79 E HN 0.548 nan 8.360 nan 0.000 0.458 80 N N -0.189 118.625 118.700 0.191 0.000 2.205 80 N HA -0.081 4.659 4.740 0.001 0.000 0.186 80 N C 1.144 176.828 175.510 0.290 0.000 1.015 80 N CA 1.265 54.441 53.050 0.209 0.000 0.862 80 N CB -0.309 38.303 38.487 0.208 0.000 0.986 80 N HN 0.269 nan 8.380 nan 0.000 0.429 81 G N 0.449 109.403 108.800 0.258 0.000 2.362 81 G HA2 -0.079 3.881 3.960 0.001 0.000 0.517 81 G HA3 -0.079 3.881 3.960 0.001 0.000 0.517 81 G C -3.296 171.750 174.900 0.243 0.000 1.256 81 G CA -0.482 44.728 45.100 0.183 0.000 1.027 81 G HN 0.234 nan 8.290 nan 0.000 0.491 82 P HA 0.571 nan 4.420 nan 0.000 0.282 82 P C -1.331 176.215 177.300 0.411 0.000 1.249 82 P CA -0.056 63.134 63.100 0.149 0.000 0.806 82 P CB 0.887 32.559 31.700 -0.048 0.000 0.984 83 Y N -1.155 119.299 120.300 0.257 0.000 2.571 83 Y HA 0.544 5.095 4.550 0.001 0.000 0.341 83 Y C -1.036 174.989 175.900 0.209 0.000 1.076 83 Y CA -1.358 56.873 58.100 0.219 0.000 1.029 83 Y CB 0.075 38.647 38.460 0.186 0.000 1.308 83 Y HN 0.289 nan 8.280 nan 0.000 0.461 84 c N 2.585 121.338 118.600 0.255 0.000 2.527 84 c HA 0.443 5.014 4.570 0.001 0.000 0.396 84 c C 1.189 175.393 174.090 0.191 0.000 1.289 84 c CA -0.453 55.957 56.329 0.136 0.000 2.047 84 c CB 0.320 42.836 42.510 0.010 0.000 2.568 84 c HN 1.007 nan 8.230 nan 0.000 0.573 85 R N 1.007 121.590 120.500 0.138 0.000 2.476 85 R HA 0.097 4.438 4.340 0.001 0.000 0.276 85 R C -0.278 176.080 176.300 0.097 0.000 0.941 85 R CA -0.154 56.027 56.100 0.136 0.000 1.088 85 R CB 0.019 30.381 30.300 0.103 0.000 1.216 85 R HN 0.725 nan 8.270 nan 0.000 0.533 86 N N 0.712 119.465 118.700 0.088 0.000 2.530 86 N HA 0.164 4.905 4.740 0.001 0.000 0.273 86 N C 0.578 176.122 175.510 0.056 0.000 1.173 86 N CA 0.200 53.294 53.050 0.074 0.000 0.967 86 N CB 1.087 39.623 38.487 0.083 0.000 1.109 86 N HN -0.028 nan 8.380 nan 0.000 0.453 87 I N 0.733 121.332 120.570 0.047 0.000 3.650 87 I HA 0.023 4.194 4.170 0.001 0.000 0.261 87 I C 1.581 177.718 176.117 0.033 0.000 1.154 87 I CA 0.007 61.329 61.300 0.037 0.000 1.418 87 I CB 0.063 38.082 38.000 0.032 0.000 1.539 87 I HN 0.371 nan 8.210 nan 0.000 0.449 88 K N 1.587 122.005 120.400 0.030 0.000 2.097 88 K HA -0.050 4.270 4.320 0.001 0.000 0.205 88 K C 0.312 176.928 176.600 0.026 0.000 1.050 88 K CA 0.988 57.290 56.287 0.024 0.000 0.938 88 K CB -0.038 32.475 32.500 0.022 0.000 0.718 88 K HN 0.144 nan 8.250 nan 0.000 0.442 89 K N 1.798 122.219 120.400 0.035 0.000 2.183 89 K HA 0.097 4.418 4.320 0.001 0.000 0.272 89 K C 0.404 177.028 176.600 0.039 0.000 1.113 89 K CA -0.057 56.252 56.287 0.036 0.000 0.949 89 K CB 0.874 33.403 32.500 0.048 0.000 1.365 89 K HN 0.016 nan 8.250 nan 0.000 0.420 90 K N 0.546 120.962 120.400 0.027 0.000 2.057 90 K HA -0.159 4.162 4.320 0.001 0.000 0.207 90 K C 1.642 178.268 176.600 0.043 0.000 1.049 90 K CA 1.252 57.559 56.287 0.034 0.000 0.931 90 K CB -0.070 32.439 32.500 0.015 0.000 0.714 90 K HN 0.549 nan 8.250 nan 0.000 0.440 91 c N 0.875 119.478 118.600 0.005 0.000 2.450 91 c HA 0.005 4.576 4.570 0.001 0.000 0.279 91 c C 2.476 176.582 174.090 0.027 0.000 1.335 91 c CA 0.390 56.705 56.329 -0.023 0.000 1.749 91 c CB -0.712 41.745 42.510 -0.087 0.000 1.963 91 c HN 0.410 nan 8.230 nan 0.000 0.501 92 L N 0.350 121.609 121.223 0.061 0.000 2.093 92 L HA -0.109 4.232 4.340 0.001 0.000 0.208 92 L C 2.812 179.730 176.870 0.080 0.000 1.085 92 L CA 1.204 56.119 54.840 0.126 0.000 0.755 92 L CB -0.656 41.498 42.059 0.157 0.000 0.904 92 L HN 0.225 nan 8.230 nan 0.000 0.435 93 R N 0.387 120.919 120.500 0.053 0.000 2.075 93 R HA -0.211 4.130 4.340 0.001 0.000 0.232 93 R C 2.168 178.447 176.300 -0.035 0.000 1.126 93 R CA 1.614 57.715 56.100 0.000 0.000 0.963 93 R CB -0.966 29.351 30.300 0.027 0.000 0.858 93 R HN 0.199 nan 8.270 nan 0.000 0.435 94 F N -0.098 119.796 119.950 -0.093 0.000 2.126 94 F HA -0.169 4.358 4.527 0.001 0.000 0.299 94 F C 1.923 177.641 175.800 -0.138 0.000 1.096 94 F CA 1.711 59.644 58.000 -0.111 0.000 1.255 94 F CB -0.272 38.651 39.000 -0.128 0.000 0.997 94 F HN -0.113 nan 8.300 nan 0.000 0.479 95 V N -1.164 118.778 119.914 0.046 0.000 2.453 95 V HA -0.301 3.820 4.120 0.001 0.000 0.247 95 V C 2.684 178.702 176.094 -0.126 0.000 1.048 95 V CA 1.660 63.956 62.300 -0.008 0.000 1.049 95 V CB -0.831 30.997 31.823 0.009 0.000 0.672 95 V HN 0.683 nan 8.190 nan 0.000 0.457 96 c N 0.602 118.953 118.600 -0.415 0.000 2.429 96 c HA -0.185 4.386 4.570 0.001 0.000 0.277 96 c C 2.534 176.392 174.090 -0.386 0.000 1.262 96 c CA 1.464 57.288 56.329 -0.841 0.000 1.733 96 c CB -1.165 40.754 42.510 -0.985 0.000 2.010 96 c HN 0.623 nan 8.230 nan 0.000 0.483 97 D N -0.084 120.138 120.400 -0.296 0.000 2.123 97 D HA -0.121 4.520 4.640 0.001 0.000 0.196 97 D C 2.242 178.408 176.300 -0.223 0.000 0.992 97 D CA 1.632 55.486 54.000 -0.244 0.000 0.833 97 D CB -0.611 39.997 40.800 -0.319 0.000 0.954 97 D HN 0.572 nan 8.370 nan 0.000 0.455 98 c N 0.884 119.333 118.600 -0.251 0.000 2.432 98 c HA -0.117 4.454 4.570 0.001 0.000 0.277 98 c C 2.282 176.343 174.090 -0.048 0.000 1.249 98 c CA 0.438 56.685 56.329 -0.136 0.000 1.725 98 c CB -0.686 41.808 42.510 -0.027 0.000 2.028 98 c HN 0.324 nan 8.230 nan 0.000 0.477 99 D N 0.154 120.510 120.400 -0.074 0.000 2.117 99 D HA -0.106 4.535 4.640 0.001 0.000 0.197 99 D C 2.137 178.404 176.300 -0.056 0.000 0.987 99 D CA 0.891 54.787 54.000 -0.174 0.000 0.829 99 D CB -0.577 40.199 40.800 -0.040 0.000 0.961 99 D HN 0.303 nan 8.370 nan 0.000 0.460 100 V N 0.960 120.840 119.914 -0.057 0.000 2.591 100 V HA -0.129 3.992 4.120 0.001 0.000 0.249 100 V C 1.998 178.147 176.094 0.090 0.000 1.053 100 V CA 1.371 63.672 62.300 0.001 0.000 1.068 100 V CB -0.036 31.820 31.823 0.055 0.000 0.689 100 V HN 0.039 nan 8.190 nan 0.000 0.462 101 E N 0.482 120.713 120.200 0.051 0.000 2.110 101 E HA -0.139 4.212 4.350 0.001 0.000 0.193 101 E C 2.239 178.833 176.600 -0.010 0.000 0.988 101 E CA 1.472 57.910 56.400 0.064 0.000 0.804 101 E CB -0.523 29.174 29.700 -0.004 0.000 0.745 101 E HN 0.638 nan 8.360 nan 0.000 0.458 102 A N 1.349 124.091 122.820 -0.129 0.000 1.929 102 A HA 0.023 4.344 4.320 0.001 0.000 0.216 102 A C 2.418 179.571 177.584 -0.718 0.000 1.176 102 A CA 1.701 53.494 52.037 -0.406 0.000 0.628 102 A CB -0.501 18.165 19.000 -0.557 0.000 0.816 102 A HN 0.251 nan 8.150 nan 0.000 0.444 103 A N -0.792 121.740 122.820 -0.480 0.000 1.883 103 A HA -0.064 4.256 4.320 0.001 0.000 0.217 103 A C 1.931 179.259 177.584 -0.427 0.000 1.186 103 A CA 1.663 53.374 52.037 -0.543 0.000 0.624 103 A CB -0.814 17.926 19.000 -0.433 0.000 0.822 103 A HN 0.451 nan 8.150 nan 0.000 0.444 104 F N -0.748 119.110 119.950 -0.153 0.000 2.134 104 F HA -0.199 4.328 4.527 0.001 0.000 0.299 104 F C 2.769 178.547 175.800 -0.037 0.000 1.097 104 F CA 1.135 59.089 58.000 -0.076 0.000 1.264 104 F CB -0.996 37.975 39.000 -0.047 0.000 1.001 104 F HN 0.379 nan 8.300 nan 0.000 0.479 105 c N -0.228 118.446 118.600 0.123 0.000 2.429 105 c HA -0.203 4.368 4.570 0.001 0.000 0.277 105 c C 2.920 177.147 174.090 0.228 0.000 1.262 105 c CA 0.656 57.074 56.329 0.147 0.000 1.733 105 c CB -1.391 41.192 42.510 0.122 0.000 2.010 105 c HN 0.360 nan 8.230 nan 0.000 0.483 106 F N 1.833 121.718 119.950 -0.109 0.000 2.095 106 F HA -0.023 4.505 4.527 0.002 0.000 0.298 106 F C 2.655 178.393 175.800 -0.104 0.000 1.104 106 F CA 1.303 59.176 58.000 -0.211 0.000 1.232 106 F CB -1.698 36.944 39.000 -0.595 0.000 0.987 106 F HN 0.294 nan 8.300 nan 0.000 0.475 107 A N -0.342 122.533 122.820 0.092 0.000 1.972 107 A HA -0.186 4.135 4.320 0.001 0.000 0.219 107 A C 2.165 179.818 177.584 0.115 0.000 1.169 107 A CA 1.554 53.634 52.037 0.070 0.000 0.635 107 A CB -0.614 18.380 19.000 -0.010 0.000 0.810 107 A HN 0.357 nan 8.150 nan 0.000 0.446 108 K N -0.498 119.981 120.400 0.131 0.000 2.361 108 K HA 0.303 4.624 4.320 0.001 0.000 0.196 108 K C 0.666 177.331 176.600 0.107 0.000 1.039 108 K CA 0.373 56.732 56.287 0.120 0.000 1.001 108 K CB 0.071 32.643 32.500 0.120 0.000 0.795 108 K HN 0.423 nan 8.250 nan 0.000 0.495 109 A N 3.033 125.922 122.820 0.115 0.000 2.354 109 A HA 0.280 4.601 4.320 0.001 0.000 0.269 109 A C -2.292 175.351 177.584 0.098 0.000 1.109 109 A CA -1.475 50.618 52.037 0.094 0.000 0.800 109 A CB -0.120 18.925 19.000 0.074 0.000 1.045 109 A HN -0.008 nan 8.150 nan 0.000 0.489 110 P HA -0.016 nan 4.420 nan 0.000 0.268 110 P C -1.172 176.208 177.300 0.134 0.000 1.204 110 P CA 0.377 63.542 63.100 0.109 0.000 0.768 110 P CB 0.222 31.976 31.700 0.089 0.000 0.842 111 Y N 3.722 124.041 120.300 0.032 0.000 2.504 111 Y HA 0.160 4.710 4.550 0.001 0.000 0.351 111 Y C 0.586 176.567 175.900 0.136 0.000 0.988 111 Y CA -0.395 57.728 58.100 0.039 0.000 1.239 111 Y CB 0.048 38.482 38.460 -0.044 0.000 1.128 111 Y HN 0.291 nan 8.280 nan 0.000 0.525 112 N N 5.422 124.183 118.700 0.101 0.000 2.415 112 N HA 0.010 4.751 4.740 0.001 0.000 0.246 112 N C 0.456 175.990 175.510 0.041 0.000 1.078 112 N CA 0.209 53.316 53.050 0.096 0.000 0.942 112 N CB 0.334 38.857 38.487 0.060 0.000 1.140 112 N HN 0.782 nan 8.380 nan 0.000 0.501 113 N N 2.728 121.519 118.700 0.152 0.000 2.289 113 N HA -0.141 4.600 4.740 0.001 0.000 0.184 113 N C 1.168 176.724 175.510 0.076 0.000 1.016 113 N CA 0.923 54.084 53.050 0.185 0.000 0.872 113 N CB 0.038 38.627 38.487 0.169 0.000 0.973 113 N HN 0.650 nan 8.380 nan 0.000 0.433 114 A N 1.019 123.846 122.820 0.012 0.000 2.125 114 A HA -0.064 4.257 4.320 0.001 0.000 0.219 114 A C 1.586 179.095 177.584 -0.124 0.000 1.156 114 A CA 1.028 53.048 52.037 -0.029 0.000 0.671 114 A CB -0.121 18.862 19.000 -0.028 0.000 0.794 114 A HN 0.202 nan 8.150 nan 0.000 0.459 115 N N -1.241 117.295 118.700 -0.273 0.000 2.322 115 N HA 0.024 4.764 4.740 0.001 0.000 0.194 115 N C -0.106 174.942 175.510 -0.771 0.000 1.126 115 N CA -0.194 52.512 53.050 -0.575 0.000 0.845 115 N CB -0.040 37.969 38.487 -0.797 0.000 0.976 115 N HN 0.765 nan 8.380 nan 0.000 0.475 116 W N 2.220 123.204 121.300 -0.526 0.000 2.272 116 W HA 0.127 4.788 4.660 0.001 0.000 0.318 116 W C 0.209 176.633 176.519 -0.158 0.000 1.255 116 W CA -0.306 56.882 57.345 -0.261 0.000 1.200 116 W CB 0.330 29.784 29.460 -0.010 0.000 1.170 116 W HN 0.131 nan 8.180 nan 0.000 0.549 117 N N 4.257 122.403 118.700 -0.924 0.000 2.688 117 N HA -0.282 4.458 4.740 0.001 0.000 0.258 117 N C -0.289 174.998 175.510 -0.372 0.000 1.016 117 N CA 1.419 54.005 53.050 -0.773 0.000 0.747 117 N CB -1.454 36.468 38.487 -0.941 0.000 0.895 117 N HN 0.503 nan 8.380 nan 0.000 0.543 118 I N -3.257 117.133 120.570 -0.301 0.000 3.156 118 I HA 0.337 4.508 4.170 0.001 0.000 0.306 118 I C 0.773 176.793 176.117 -0.160 0.000 1.048 118 I CA -0.707 60.472 61.300 -0.200 0.000 1.207 118 I CB 0.466 38.355 38.000 -0.186 0.000 1.456 118 I HN -0.021 nan 8.210 nan 0.000 0.616 119 D N 2.507 122.836 120.400 -0.117 0.000 2.441 119 D HA 0.013 4.654 4.640 0.001 0.000 0.243 119 D C 1.344 177.586 176.300 -0.096 0.000 1.257 119 D CA 0.184 54.127 54.000 -0.096 0.000 1.027 119 D CB 0.576 41.333 40.800 -0.072 0.000 1.084 119 D HN 0.745 nan 8.370 nan 0.000 0.514 120 T N 0.672 115.161 114.554 -0.108 0.000 2.951 120 T HA -0.199 4.151 4.350 0.001 0.000 0.268 120 T C 1.702 176.350 174.700 -0.087 0.000 1.073 120 T CA 0.819 62.855 62.100 -0.107 0.000 1.134 120 T CB -0.102 68.692 68.868 -0.123 0.000 0.884 120 T HN 0.479 nan 8.240 nan 0.000 0.479 121 K N 1.384 121.740 120.400 -0.074 0.000 2.362 121 K HA -0.024 4.297 4.320 0.001 0.000 0.200 121 K C 2.272 178.842 176.600 -0.049 0.000 1.046 121 K CA 1.111 57.364 56.287 -0.058 0.000 0.952 121 K CB -0.073 32.398 32.500 -0.050 0.000 0.753 121 K HN 0.422 nan 8.250 nan 0.000 0.466 122 K N 0.305 120.674 120.400 -0.051 0.000 2.306 122 K HA 0.105 4.426 4.320 0.001 0.000 0.200 122 K C 1.934 178.510 176.600 -0.040 0.000 1.083 122 K CA -0.245 56.017 56.287 -0.042 0.000 0.959 122 K CB 0.406 32.881 32.500 -0.042 0.000 0.994 122 K HN 0.002 nan 8.250 nan 0.000 0.492 123 R N -0.102 120.367 120.500 -0.051 0.000 2.200 123 R HA 0.066 4.406 4.340 0.001 0.000 0.208 123 R C 1.330 177.608 176.300 -0.037 0.000 1.033 123 R CA 0.756 56.829 56.100 -0.045 0.000 1.000 123 R CB 0.111 30.375 30.300 -0.061 0.000 0.906 123 R HN 0.241 nan 8.270 nan 0.000 0.462 124 c N 0.016 118.586 118.600 -0.050 0.000 3.125 124 c HA 0.370 4.941 4.570 0.001 0.000 0.284 124 c C 0.591 174.657 174.090 -0.040 0.000 1.386 124 c CA -0.539 55.760 56.329 -0.049 0.000 1.763 124 c CB -0.263 42.184 42.510 -0.104 0.000 2.377 124 c HN 0.355 nan 8.230 nan 0.000 0.620 125 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 125 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 125 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 125 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 125 Q HN 0.000 nan 8.270 nan 0.000 0.481