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 2bq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVPADVVID HLSNPNAKLE YKVKFSHKAH ASLGTDAAAC QKCHHKWDGK DATA SEQUENCE SEIGGCATEG CHADTTSFKA TEKDPKFLMT AFHSKSPMSC QGCHKEMKTA DATA SEQUENCE KKTTGPTACA QCHNQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.266 177.300 -0.056 0.000 1.155 1 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 1.553 121.290 119.800 -0.105 0.000 2.330 2 Q HA 0.290 4.632 4.340 0.002 0.000 0.279 2 Q C -0.689 175.216 176.000 -0.159 0.000 1.024 2 Q CA 0.448 56.176 55.803 -0.125 0.000 0.900 2 Q CB 0.747 29.390 28.738 -0.158 0.000 1.221 2 Q HN -0.066 nan 8.270 nan 0.000 0.396 3 V N 7.243 127.088 119.914 -0.114 0.000 2.277 3 V HA 0.282 4.403 4.120 0.002 0.000 0.269 3 V C -2.018 174.014 176.094 -0.103 0.000 1.036 3 V CA -1.504 60.732 62.300 -0.108 0.000 0.821 3 V CB 0.523 32.327 31.823 -0.031 0.000 1.052 3 V HN 0.813 nan 8.190 nan 0.000 0.462 4 P HA 0.299 nan 4.420 nan 0.000 0.271 4 P C 0.109 177.437 177.300 0.047 0.000 1.233 4 P CA -0.141 62.919 63.100 -0.067 0.000 0.789 4 P CB 0.563 32.207 31.700 -0.094 0.000 0.951 5 A N 1.387 124.238 122.820 0.052 0.000 2.507 5 A HA 0.065 4.387 4.320 0.002 0.000 0.235 5 A C 0.092 177.731 177.584 0.093 0.000 1.070 5 A CA -0.067 52.004 52.037 0.057 0.000 0.768 5 A CB -0.523 18.502 19.000 0.041 0.000 1.011 5 A HN 0.518 nan 8.150 nan 0.000 0.502 6 D N -0.265 120.167 120.400 0.052 0.000 2.472 6 D HA 0.334 4.975 4.640 0.002 0.000 0.237 6 D C 0.473 176.811 176.300 0.062 0.000 1.141 6 D CA 0.808 54.829 54.000 0.034 0.000 0.875 6 D CB 0.653 41.454 40.800 0.002 0.000 1.192 6 D HN 0.644 nan 8.370 nan 0.000 0.450 7 V N -1.119 118.845 119.914 0.083 0.000 3.141 7 V HA 0.701 4.822 4.120 0.002 0.000 0.312 7 V C -0.479 175.657 176.094 0.070 0.000 1.157 7 V CA -0.980 61.372 62.300 0.088 0.000 1.041 7 V CB 2.085 33.985 31.823 0.128 0.000 1.071 7 V HN 0.170 nan 8.190 nan 0.000 0.441 8 V N 2.768 122.705 119.914 0.039 0.000 2.334 8 V HA 0.453 4.574 4.120 0.002 0.000 0.281 8 V C 0.082 176.164 176.094 -0.020 0.000 1.016 8 V CA -0.334 61.978 62.300 0.021 0.000 0.832 8 V CB 1.042 32.874 31.823 0.015 0.000 0.999 8 V HN 0.737 nan 8.190 nan 0.000 0.439 9 I N 4.505 125.056 120.570 -0.031 0.000 2.505 9 I HA 0.230 4.401 4.170 0.002 0.000 0.287 9 I C -0.007 176.065 176.117 -0.075 0.000 1.104 9 I CA 0.616 61.863 61.300 -0.088 0.000 1.387 9 I CB 0.370 38.264 38.000 -0.176 0.000 1.404 9 I HN 0.627 nan 8.210 nan 0.000 0.528 10 D N 5.216 125.500 120.400 -0.193 0.000 2.823 10 D HA 0.155 4.796 4.640 0.002 0.000 0.255 10 D C 0.450 176.658 176.300 -0.153 0.000 1.257 10 D CA -0.267 53.678 54.000 -0.091 0.000 0.803 10 D CB 0.369 41.138 40.800 -0.053 0.000 1.384 10 D HN 0.419 nan 8.370 nan 0.000 0.541 11 H N 0.467 119.615 119.070 0.129 0.000 2.595 11 H HA 0.258 4.816 4.556 0.002 0.000 0.265 11 H C 0.419 175.823 175.328 0.127 0.000 0.953 11 H CA 0.328 56.449 56.048 0.122 0.000 1.197 11 H CB 1.386 31.231 29.762 0.139 0.000 1.438 11 H HN 0.239 nan 8.280 nan 0.000 0.531 12 L N 0.851 122.235 121.223 0.267 0.000 2.331 12 L HA 0.345 4.687 4.340 0.002 0.000 0.275 12 L C -0.033 176.996 176.870 0.265 0.000 1.022 12 L CA -0.530 54.478 54.840 0.279 0.000 0.812 12 L CB 1.942 44.182 42.059 0.302 0.000 1.257 12 L HN -0.162 nan 8.230 nan 0.000 0.435 13 S N 1.600 117.498 115.700 0.330 0.000 2.259 13 S HA 0.185 4.657 4.470 0.002 0.000 0.181 13 S C -0.337 174.254 174.600 -0.015 0.000 1.589 13 S CA -0.673 57.612 58.200 0.142 0.000 1.234 13 S CB 0.178 63.430 63.200 0.087 0.000 1.119 13 S HN 0.541 nan 8.310 nan 0.000 0.458 14 N N 3.577 122.173 118.700 -0.173 0.000 2.414 14 N HA 0.056 4.797 4.740 0.002 0.000 0.268 14 N C -1.699 173.481 175.510 -0.550 0.000 1.286 14 N CA -1.270 51.329 53.050 -0.752 0.000 0.896 14 N CB 0.950 39.167 38.487 -0.450 0.000 1.093 14 N HN 0.172 nan 8.380 nan 0.000 0.480 15 P HA -0.100 nan 4.420 nan 0.000 0.219 15 P C 0.052 177.195 177.300 -0.262 0.000 1.146 15 P CA 0.887 63.787 63.100 -0.333 0.000 0.808 15 P CB 0.122 31.650 31.700 -0.287 0.000 0.779 16 N N 0.234 118.752 118.700 -0.304 0.000 2.402 16 N HA 0.128 4.869 4.740 0.002 0.000 0.259 16 N C 1.081 176.456 175.510 -0.225 0.000 1.167 16 N CA 0.088 53.008 53.050 -0.218 0.000 0.949 16 N CB 0.493 38.865 38.487 -0.192 0.000 1.212 16 N HN -0.119 nan 8.380 nan 0.000 0.493 17 A N 4.698 127.412 122.820 -0.176 0.000 2.019 17 A HA -0.138 4.184 4.320 0.002 0.000 0.219 17 A C 1.956 179.427 177.584 -0.188 0.000 1.164 17 A CA 1.226 53.162 52.037 -0.169 0.000 0.644 17 A CB -0.156 18.774 19.000 -0.116 0.000 0.805 17 A HN 0.736 nan 8.150 nan 0.000 0.449 18 K N -0.631 119.673 120.400 -0.160 0.000 2.209 18 K HA 0.010 4.332 4.320 0.002 0.000 0.204 18 K C 0.587 177.043 176.600 -0.239 0.000 1.048 18 K CA 0.948 57.150 56.287 -0.142 0.000 0.940 18 K CB -0.195 32.256 32.500 -0.081 0.000 0.729 18 K HN 0.490 nan 8.250 nan 0.000 0.451 19 L N 0.722 121.744 121.223 -0.336 0.000 2.965 19 L HA 0.194 4.536 4.340 0.002 0.000 0.254 19 L C 0.246 176.576 176.870 -0.899 0.000 1.220 19 L CA -0.331 54.184 54.840 -0.542 0.000 1.023 19 L CB 0.275 42.211 42.059 -0.206 0.000 1.355 19 L HN 0.050 nan 8.230 nan 0.000 0.545 20 E N 1.176 120.915 120.200 -0.768 0.000 2.227 20 E HA 0.292 4.643 4.350 0.002 0.000 0.282 20 E C -1.525 174.636 176.600 -0.732 0.000 1.015 20 E CA -0.310 55.746 56.400 -0.573 0.000 0.823 20 E CB 1.086 30.618 29.700 -0.280 0.000 1.081 20 E HN 0.127 nan 8.360 nan 0.000 0.396 21 Y N 1.936 122.203 120.300 -0.054 0.000 2.570 21 Y HA 0.437 4.987 4.550 0.001 0.000 0.345 21 Y C 0.007 175.913 175.900 0.010 0.000 1.014 21 Y CA -1.054 57.013 58.100 -0.056 0.000 1.063 21 Y CB 1.950 40.289 38.460 -0.201 0.000 1.272 21 Y HN 0.168 nan 8.280 nan 0.000 0.477 22 K N 2.040 122.558 120.400 0.198 0.000 2.613 22 K HA 0.584 4.906 4.320 0.002 0.000 0.248 22 K C -1.799 174.869 176.600 0.113 0.000 0.959 22 K CA -0.657 55.698 56.287 0.113 0.000 0.855 22 K CB 2.404 34.943 32.500 0.065 0.000 1.143 22 K HN 0.321 nan 8.250 nan 0.000 0.437 23 V N 3.540 123.502 119.914 0.080 0.000 2.378 23 V HA 0.239 4.361 4.120 0.002 0.000 0.288 23 V C -0.053 176.067 176.094 0.043 0.000 1.016 23 V CA -1.021 61.320 62.300 0.068 0.000 0.840 23 V CB 1.308 33.155 31.823 0.040 0.000 0.994 23 V HN 0.611 nan 8.190 nan 0.000 0.431 24 K N 3.956 124.393 120.400 0.062 0.000 2.401 24 K HA 0.368 4.690 4.320 0.002 0.000 0.278 24 K C -0.958 175.721 176.600 0.132 0.000 1.018 24 K CA 0.087 56.417 56.287 0.071 0.000 0.981 24 K CB 0.704 33.232 32.500 0.047 0.000 0.933 24 K HN 0.527 nan 8.250 nan 0.000 0.477 25 F N 1.200 121.115 119.950 -0.059 0.000 2.573 25 F HA 0.181 4.709 4.527 0.002 0.000 0.316 25 F C -0.852 174.904 175.800 -0.074 0.000 1.148 25 F CA -0.561 57.383 58.000 -0.093 0.000 0.940 25 F CB 1.911 40.789 39.000 -0.202 0.000 1.214 25 F HN 0.346 nan 8.300 nan 0.000 0.448 26 S N 4.463 119.696 115.700 -0.778 0.000 2.566 26 S HA 0.309 4.780 4.470 0.002 0.000 0.324 26 S C 0.542 174.740 174.600 -0.670 0.000 1.081 26 S CA -0.325 57.574 58.200 -0.502 0.000 1.105 26 S CB 0.349 63.430 63.200 -0.198 0.000 0.981 26 S HN 0.866 nan 8.310 nan 0.000 0.464 27 H N 3.268 122.060 119.070 -0.463 0.000 2.387 27 H HA -0.033 4.525 4.556 0.003 0.000 0.299 27 H C 2.098 177.377 175.328 -0.081 0.000 1.090 27 H CA 2.103 58.012 56.048 -0.233 0.000 1.332 27 H CB 0.213 29.937 29.762 -0.063 0.000 1.386 27 H HN 0.606 nan 8.280 nan 0.000 0.516 28 K N 0.628 121.055 120.400 0.044 0.000 2.063 28 K HA -0.153 4.169 4.320 0.002 0.000 0.208 28 K C 2.324 178.924 176.600 -0.001 0.000 1.048 28 K CA 1.139 57.439 56.287 0.021 0.000 0.928 28 K CB -0.170 32.330 32.500 -0.001 0.000 0.713 28 K HN 0.285 nan 8.250 nan 0.000 0.442 29 A N 0.454 123.252 122.820 -0.037 0.000 1.972 29 A HA -0.158 4.164 4.320 0.002 0.000 0.219 29 A C 1.161 178.652 177.584 -0.156 0.000 1.169 29 A CA 1.531 53.508 52.037 -0.100 0.000 0.635 29 A CB -0.710 18.203 19.000 -0.146 0.000 0.810 29 A HN 0.474 nan 8.150 nan 0.000 0.446 30 H N -0.727 118.289 119.070 -0.091 0.000 2.555 30 H HA 0.436 4.994 4.556 0.002 0.000 0.283 30 H C 1.897 177.239 175.328 0.023 0.000 1.037 30 H CA 0.363 56.399 56.048 -0.019 0.000 1.169 30 H CB -0.074 29.689 29.762 0.003 0.000 1.375 30 H HN 0.503 nan 8.280 nan 0.000 0.582 31 A N 0.311 123.172 122.820 0.067 0.000 2.019 31 A HA -0.195 4.126 4.320 0.002 0.000 0.219 31 A C 2.387 179.998 177.584 0.045 0.000 1.164 31 A CA 1.457 53.529 52.037 0.058 0.000 0.644 31 A CB -0.562 18.455 19.000 0.028 0.000 0.805 31 A HN 0.524 nan 8.150 nan 0.000 0.449 32 S N -0.114 115.597 115.700 0.018 0.000 2.469 32 S HA -0.044 4.428 4.470 0.002 0.000 0.238 32 S C 1.563 176.188 174.600 0.042 0.000 0.998 32 S CA 1.236 59.444 58.200 0.014 0.000 0.957 32 S CB -0.631 62.558 63.200 -0.019 0.000 0.764 32 S HN 0.485 nan 8.310 nan 0.000 0.514 33 L N 1.196 122.466 121.223 0.079 0.000 2.478 33 L HA 0.290 4.631 4.340 0.002 0.000 0.223 33 L C 1.350 178.277 176.870 0.096 0.000 1.140 33 L CA 0.397 55.300 54.840 0.105 0.000 0.842 33 L CB -0.889 41.268 42.059 0.164 0.000 0.953 33 L HN 0.674 nan 8.230 nan 0.000 0.452 34 G N -0.736 108.113 108.800 0.083 0.000 2.484 34 G HA2 -0.114 3.847 3.960 0.002 0.000 0.685 34 G HA3 -0.114 3.847 3.960 0.002 0.000 0.685 34 G C 0.124 175.072 174.900 0.081 0.000 1.294 34 G CA -0.257 44.888 45.100 0.076 0.000 0.879 34 G HN 0.004 nan 8.290 nan 0.000 0.646 35 T N -2.364 112.229 114.554 0.065 0.000 3.084 35 T HA 0.450 4.801 4.350 0.002 0.000 0.270 35 T C 0.370 175.105 174.700 0.058 0.000 1.008 35 T CA 0.922 63.055 62.100 0.056 0.000 0.900 35 T CB 0.125 69.016 68.868 0.038 0.000 1.084 35 T HN 0.978 nan 8.240 nan 0.000 0.538 36 D N 0.955 121.400 120.400 0.075 0.000 2.478 36 D HA 0.635 5.277 4.640 0.002 0.000 0.263 36 D C 1.567 177.949 176.300 0.138 0.000 1.153 36 D CA -0.619 53.434 54.000 0.088 0.000 1.038 36 D CB 0.690 41.535 40.800 0.074 0.000 1.120 36 D HN 0.001 nan 8.370 nan 0.000 0.564 37 A N -0.004 122.922 122.820 0.178 0.000 1.933 37 A HA 0.047 4.369 4.320 0.002 0.000 0.218 37 A C 2.139 179.902 177.584 0.298 0.000 1.175 37 A CA 2.327 54.563 52.037 0.332 0.000 0.628 37 A CB -1.337 17.810 19.000 0.246 0.000 0.814 37 A HN 0.697 nan 8.150 nan 0.000 0.444 38 A N -0.035 122.884 122.820 0.165 0.000 1.940 38 A HA 0.079 4.401 4.320 0.002 0.000 0.219 38 A C 2.487 180.174 177.584 0.171 0.000 1.176 38 A CA 2.249 54.370 52.037 0.140 0.000 0.631 38 A CB -0.969 18.085 19.000 0.091 0.000 0.814 38 A HN 1.064 nan 8.150 nan 0.000 0.446 39 A N -0.815 122.102 122.820 0.162 0.000 1.898 39 A HA -0.148 4.174 4.320 0.002 0.000 0.216 39 A C 2.312 180.015 177.584 0.198 0.000 1.181 39 A CA 1.612 53.746 52.037 0.162 0.000 0.620 39 A CB -1.365 17.717 19.000 0.136 0.000 0.819 39 A HN 0.656 nan 8.150 nan 0.000 0.442 40 C N -0.624 118.794 119.300 0.197 0.000 2.401 40 C HA -0.194 4.268 4.460 0.002 0.000 0.276 40 C C 2.745 177.914 174.990 0.299 0.000 1.233 40 C CA 1.279 60.391 59.018 0.156 0.000 1.753 40 C CB -1.645 26.061 27.740 -0.056 0.000 2.029 40 C HN 0.671 nan 8.230 nan 0.000 0.478 41 Q N 0.369 120.389 119.800 0.366 0.000 2.437 41 Q HA -0.106 4.236 4.340 0.002 0.000 0.210 41 Q C 2.076 178.247 176.000 0.284 0.000 0.972 41 Q CA 0.818 56.841 55.803 0.367 0.000 0.903 41 Q CB -0.093 28.824 28.738 0.300 0.000 0.967 41 Q HN 0.688 nan 8.270 nan 0.000 0.486 42 K N -0.677 119.868 120.400 0.241 0.000 2.209 42 K HA -0.101 4.220 4.320 0.002 0.000 0.204 42 K C 1.587 178.308 176.600 0.202 0.000 1.048 42 K CA 1.029 57.434 56.287 0.198 0.000 0.940 42 K CB 0.183 32.787 32.500 0.173 0.000 0.729 42 K HN 0.244 nan 8.250 nan 0.000 0.451 43 C N -1.321 118.122 119.300 0.239 0.000 2.378 43 C HA 0.103 4.565 4.460 0.002 0.000 0.389 43 C C 1.064 176.138 174.990 0.140 0.000 1.394 43 C CA -0.476 58.643 59.018 0.168 0.000 2.275 43 C CB -0.280 27.527 27.740 0.113 0.000 2.567 43 C HN 0.400 nan 8.230 nan 0.000 0.556 44 H N 2.222 121.368 119.070 0.126 0.000 2.970 44 H HA 0.045 4.602 4.556 0.003 0.000 0.226 44 H C 1.072 176.469 175.328 0.116 0.000 1.909 44 H CA 0.347 56.434 56.048 0.066 0.000 1.388 44 H CB -0.324 29.446 29.762 0.014 0.000 1.773 44 H HN 0.770 nan 8.280 nan 0.000 0.559 45 H N -0.438 118.753 119.070 0.201 0.000 2.524 45 H HA 0.024 4.581 4.556 0.002 0.000 0.282 45 H C 1.230 176.649 175.328 0.152 0.000 1.016 45 H CA 0.350 56.498 56.048 0.166 0.000 1.270 45 H CB 0.326 30.152 29.762 0.106 0.000 1.394 45 H HN 0.048 nan 8.280 nan 0.000 0.568 46 K N -0.161 120.094 120.400 -0.241 0.000 2.404 46 K HA 0.004 4.325 4.320 0.002 0.000 0.194 46 K C -0.321 176.338 176.600 0.099 0.000 1.023 46 K CA -0.278 55.973 56.287 -0.060 0.000 1.094 46 K CB -0.174 32.224 32.500 -0.170 0.000 0.841 46 K HN 0.330 nan 8.250 nan 0.000 0.523 47 W N 4.327 125.611 121.300 -0.026 0.000 2.223 47 W HA -0.056 4.606 4.660 0.003 0.000 0.334 47 W C 0.719 177.241 176.519 0.005 0.000 1.334 47 W CA -0.476 56.871 57.345 0.003 0.000 1.246 47 W CB 0.621 30.098 29.460 0.029 0.000 1.184 47 W HN 0.159 nan 8.180 nan 0.000 0.563 48 D N 2.640 122.836 120.400 -0.341 0.000 2.349 48 D HA 0.072 4.713 4.640 0.002 0.000 0.224 48 D C 1.623 177.455 176.300 -0.779 0.000 1.029 48 D CA 0.663 54.411 54.000 -0.420 0.000 0.879 48 D CB -0.358 40.311 40.800 -0.218 0.000 0.906 48 D HN 0.757 nan 8.370 nan 0.000 0.528 49 G N 0.409 108.131 108.800 -1.797 0.000 2.176 49 G HA2 -0.347 3.614 3.960 0.002 0.000 0.253 49 G HA3 -0.347 3.614 3.960 0.002 0.000 0.253 49 G C 1.018 175.225 174.900 -1.156 0.000 0.979 49 G CA 0.609 44.551 45.100 -1.930 0.000 0.641 49 G HN 0.504 nan 8.290 nan 0.000 0.530 50 K N -0.346 119.644 120.400 -0.685 0.000 2.556 50 K HA 0.245 4.567 4.320 0.002 0.000 0.201 50 K C 1.676 178.368 176.600 0.154 0.000 1.423 50 K CA 0.574 56.786 56.287 -0.124 0.000 1.010 50 K CB 0.368 32.791 32.500 -0.128 0.000 1.409 50 K HN 0.523 nan 8.250 nan 0.000 0.538 51 S N 2.008 117.848 115.700 0.234 0.000 2.626 51 S HA 0.032 4.504 4.470 0.002 0.000 0.257 51 S C 0.319 175.148 174.600 0.382 0.000 1.288 51 S CA -0.745 57.622 58.200 0.277 0.000 0.980 51 S CB 0.435 63.765 63.200 0.217 0.000 0.975 51 S HN 0.269 nan 8.310 nan 0.000 0.577 52 E N -0.182 120.125 120.200 0.178 0.000 2.442 52 E HA 0.264 4.616 4.350 0.002 0.000 0.260 52 E C -0.711 175.882 176.600 -0.012 0.000 1.148 52 E CA -0.328 56.110 56.400 0.063 0.000 0.976 52 E CB 0.152 29.869 29.700 0.028 0.000 0.967 52 E HN 0.606 nan 8.360 nan 0.000 0.454 53 I N 1.147 121.598 120.570 -0.197 0.000 2.474 53 I HA 0.457 4.628 4.170 0.002 0.000 0.294 53 I C 0.396 176.444 176.117 -0.116 0.000 1.005 53 I CA -0.599 60.507 61.300 -0.324 0.000 1.113 53 I CB 1.982 39.532 38.000 -0.751 0.000 1.289 53 I HN 0.724 nan 8.210 nan 0.000 0.436 54 G N 3.018 111.814 108.800 -0.008 0.000 3.175 54 G HA2 0.683 4.644 3.960 0.002 0.000 0.255 54 G HA3 0.683 4.644 3.960 0.002 0.000 0.255 54 G C -0.204 174.749 174.900 0.089 0.000 1.352 54 G CA -0.570 44.552 45.100 0.038 0.000 1.037 54 G HN 0.713 nan 8.290 nan 0.000 0.556 55 G N -1.920 106.908 108.800 0.048 0.000 2.494 55 G HA2 0.342 4.303 3.960 0.002 0.000 0.270 55 G HA3 0.342 4.303 3.960 0.002 0.000 0.270 55 G C 0.649 175.518 174.900 -0.053 0.000 1.423 55 G CA 0.449 45.560 45.100 0.019 0.000 1.055 55 G HN 0.712 nan 8.290 nan 0.000 0.536 56 C N -0.829 118.420 119.300 -0.084 0.000 2.912 56 C HA 0.531 4.992 4.460 0.002 0.000 0.274 56 C C 2.220 177.146 174.990 -0.107 0.000 1.248 56 C CA 0.363 59.333 59.018 -0.080 0.000 1.694 56 C CB -0.313 27.386 27.740 -0.068 0.000 2.024 56 C HN 0.704 nan 8.230 nan 0.000 0.605 57 A N 1.119 123.842 122.820 -0.161 0.000 2.574 57 A HA 0.366 4.687 4.320 0.002 0.000 0.283 57 A C 0.902 178.411 177.584 -0.126 0.000 1.270 57 A CA 0.163 52.097 52.037 -0.172 0.000 0.945 57 A CB -0.485 18.348 19.000 -0.280 0.000 1.127 57 A HN 0.543 nan 8.150 nan 0.000 0.522 58 T N -2.359 112.128 114.554 -0.111 0.000 2.754 58 T HA 0.301 4.652 4.350 0.002 0.000 0.286 58 T C 0.195 174.838 174.700 -0.095 0.000 0.997 58 T CA -0.583 61.468 62.100 -0.082 0.000 0.982 58 T CB 0.531 69.362 68.868 -0.062 0.000 1.027 58 T HN 0.357 nan 8.240 nan 0.000 0.529 59 E N 0.097 120.254 120.200 -0.072 0.000 2.558 59 E HA 0.198 4.549 4.350 0.002 0.000 0.255 59 E C 1.318 177.864 176.600 -0.091 0.000 0.968 59 E CA 1.241 57.596 56.400 -0.074 0.000 0.939 59 E CB -0.356 29.313 29.700 -0.051 0.000 0.921 59 E HN 1.135 nan 8.360 nan 0.000 0.477 60 G N 2.839 111.574 108.800 -0.108 0.000 2.175 60 G HA2 -0.284 3.677 3.960 0.002 0.000 0.244 60 G HA3 -0.284 3.677 3.960 0.002 0.000 0.244 60 G C 0.394 175.189 174.900 -0.175 0.000 0.982 60 G CA 0.171 45.200 45.100 -0.118 0.000 0.641 60 G HN 0.621 nan 8.290 nan 0.000 0.527 61 C N -1.339 117.823 119.300 -0.230 0.000 3.808 61 C HA 0.670 5.132 4.460 0.002 0.000 0.158 61 C C 0.767 175.469 174.990 -0.480 0.000 2.878 61 C CA -0.465 58.306 59.018 -0.412 0.000 1.915 61 C CB 0.114 27.644 27.740 -0.349 0.000 3.549 61 C HN 0.428 nan 8.230 nan 0.000 0.438 62 H N 0.978 119.959 119.070 -0.149 0.000 2.553 62 H HA 0.387 4.945 4.556 0.003 0.000 0.222 62 H C 0.791 176.007 175.328 -0.186 0.000 1.779 62 H CA 0.417 56.354 56.048 -0.184 0.000 1.241 62 H CB -0.330 29.286 29.762 -0.244 0.000 1.647 62 H HN 0.620 nan 8.280 nan 0.000 0.523 63 A N 0.369 123.127 122.820 -0.105 0.000 2.123 63 A HA -0.063 4.259 4.320 0.002 0.000 0.214 63 A C 0.993 178.535 177.584 -0.070 0.000 1.152 63 A CA 0.158 52.139 52.037 -0.095 0.000 0.728 63 A CB 0.197 19.139 19.000 -0.097 0.000 0.814 63 A HN 0.265 nan 8.150 nan 0.000 0.464 64 D N 1.024 121.376 120.400 -0.080 0.000 2.339 64 D HA 0.190 4.832 4.640 0.002 0.000 0.241 64 D C 0.618 176.965 176.300 0.078 0.000 1.183 64 D CA 0.596 54.579 54.000 -0.029 0.000 0.859 64 D CB 0.943 41.622 40.800 -0.201 0.000 1.067 64 D HN 0.206 nan 8.370 nan 0.000 0.484 65 T N -0.367 114.204 114.554 0.028 0.000 3.251 65 T HA 0.054 4.406 4.350 0.002 0.000 0.259 65 T C 1.172 175.746 174.700 -0.209 0.000 0.998 65 T CA -0.124 61.939 62.100 -0.062 0.000 0.905 65 T CB -0.216 68.656 68.868 0.007 0.000 1.067 65 T HN 0.318 nan 8.240 nan 0.000 0.569 66 T N -2.270 112.229 114.554 -0.090 0.000 3.044 66 T HA 0.322 4.673 4.350 0.002 0.000 0.260 66 T C 0.660 175.205 174.700 -0.258 0.000 1.019 66 T CA -0.347 61.700 62.100 -0.089 0.000 0.921 66 T CB 0.228 69.169 68.868 0.122 0.000 1.053 66 T HN 0.272 nan 8.240 nan 0.000 0.533 67 S N 0.291 115.663 115.700 -0.546 0.000 2.525 67 S HA 0.606 5.077 4.470 0.002 0.000 0.278 67 S C -0.584 173.555 174.600 -0.769 0.000 1.234 67 S CA -0.777 56.968 58.200 -0.759 0.000 1.058 67 S CB 0.233 62.567 63.200 -1.442 0.000 0.983 67 S HN 0.351 nan 8.310 nan 0.000 0.495 68 F N 2.549 122.396 119.950 -0.172 0.000 2.805 68 F HA 0.396 4.925 4.527 0.002 0.000 0.317 68 F C 0.593 176.333 175.800 -0.099 0.000 1.146 68 F CA -0.544 57.404 58.000 -0.087 0.000 1.265 68 F CB 0.568 39.532 39.000 -0.060 0.000 0.992 68 F HN 0.320 nan 8.300 nan 0.000 0.511 69 K N 0.640 120.999 120.400 -0.069 0.000 2.234 69 K HA 0.513 4.834 4.320 0.002 0.000 0.277 69 K C 0.992 177.516 176.600 -0.126 0.000 1.038 69 K CA -0.174 56.064 56.287 -0.082 0.000 0.888 69 K CB 1.800 34.231 32.500 -0.116 0.000 1.091 69 K HN 0.159 nan 8.250 nan 0.000 0.467 70 A N 2.241 124.962 122.820 -0.165 0.000 2.076 70 A HA -0.134 4.188 4.320 0.002 0.000 0.220 70 A C 1.814 179.310 177.584 -0.147 0.000 1.160 70 A CA 1.895 53.737 52.037 -0.325 0.000 0.653 70 A CB -0.596 18.230 19.000 -0.291 0.000 0.801 70 A HN 0.802 nan 8.150 nan 0.000 0.455 71 T N -2.271 112.234 114.554 -0.083 0.000 3.169 71 T HA 0.216 4.567 4.350 0.002 0.000 0.250 71 T C 0.419 175.100 174.700 -0.030 0.000 1.111 71 T CA 0.281 62.357 62.100 -0.039 0.000 1.010 71 T CB -0.191 68.659 68.868 -0.031 0.000 0.984 71 T HN 0.346 nan 8.240 nan 0.000 0.537 72 E N 1.844 122.015 120.200 -0.049 0.000 2.415 72 E HA 0.127 4.478 4.350 0.002 0.000 0.263 72 E C 0.763 177.376 176.600 0.022 0.000 0.995 72 E CA 0.340 56.714 56.400 -0.043 0.000 0.915 72 E CB 0.641 30.273 29.700 -0.114 0.000 0.951 72 E HN 0.358 nan 8.360 nan 0.000 0.449 73 K N 2.624 123.054 120.400 0.050 0.000 2.425 73 K HA 0.075 4.396 4.320 0.002 0.000 0.201 73 K C -0.241 176.410 176.600 0.084 0.000 1.128 73 K CA -0.260 56.059 56.287 0.053 0.000 1.000 73 K CB 0.547 33.067 32.500 0.034 0.000 0.961 73 K HN 0.459 nan 8.250 nan 0.000 0.555 74 D N 2.814 123.311 120.400 0.162 0.000 2.358 74 D HA 0.041 4.682 4.640 0.002 0.000 0.258 74 D C -1.999 174.378 176.300 0.128 0.000 1.223 74 D CA -1.920 52.173 54.000 0.155 0.000 0.886 74 D CB 1.533 42.472 40.800 0.231 0.000 1.120 74 D HN -0.096 nan 8.370 nan 0.000 0.482 75 P HA -0.097 nan 4.420 nan 0.000 0.234 75 P C 1.077 178.439 177.300 0.105 0.000 1.167 75 P CA 0.796 63.952 63.100 0.093 0.000 0.763 75 P CB -0.009 31.756 31.700 0.109 0.000 0.835 76 K N -0.705 119.631 120.400 -0.107 0.000 2.283 76 K HA -0.075 4.246 4.320 0.002 0.000 0.202 76 K C 0.232 176.649 176.600 -0.305 0.000 1.048 76 K CA 0.621 56.750 56.287 -0.263 0.000 0.948 76 K CB -0.592 31.640 32.500 -0.446 0.000 0.742 76 K HN 0.104 nan 8.250 nan 0.000 0.458 77 F N 1.267 121.206 119.950 -0.020 0.000 2.396 77 F HA 0.113 4.642 4.527 0.004 0.000 0.343 77 F C 1.332 177.045 175.800 -0.145 0.000 1.104 77 F CA -1.193 56.755 58.000 -0.087 0.000 1.161 77 F CB 1.139 40.077 39.000 -0.104 0.000 1.146 77 F HN -0.183 nan 8.300 nan 0.000 0.522 78 L N 3.159 124.382 121.223 -0.001 0.000 2.131 78 L HA -0.202 4.140 4.340 0.002 0.000 0.210 78 L C 2.061 178.706 176.870 -0.375 0.000 1.092 78 L CA 1.735 56.415 54.840 -0.266 0.000 0.759 78 L CB -0.527 41.382 42.059 -0.249 0.000 0.903 78 L HN 0.638 nan 8.230 nan 0.000 0.435 79 M N -1.061 118.473 119.600 -0.111 0.000 2.108 79 M HA -0.203 4.279 4.480 0.002 0.000 0.261 79 M C 2.155 178.485 176.300 0.050 0.000 1.066 79 M CA 2.080 57.408 55.300 0.048 0.000 1.107 79 M CB -1.569 31.046 32.600 0.024 0.000 1.356 79 M HN 0.301 nan 8.290 nan 0.000 0.406 80 T N 0.956 115.483 114.554 -0.044 0.000 2.720 80 T HA -0.104 4.247 4.350 0.002 0.000 0.268 80 T C 1.840 176.398 174.700 -0.236 0.000 1.037 80 T CA 1.681 63.737 62.100 -0.074 0.000 1.144 80 T CB -0.398 68.449 68.868 -0.034 0.000 0.864 80 T HN 0.513 nan 8.240 nan 0.000 0.444 81 A N 0.481 122.982 122.820 -0.532 0.000 2.019 81 A HA 0.040 4.361 4.320 0.002 0.000 0.219 81 A C 1.869 179.226 177.584 -0.378 0.000 1.164 81 A CA 1.145 52.767 52.037 -0.690 0.000 0.644 81 A CB -0.840 17.482 19.000 -1.130 0.000 0.805 81 A HN 0.637 nan 8.150 nan 0.000 0.449 82 F N -2.834 116.923 119.950 -0.321 0.000 2.746 82 F HA 0.132 4.660 4.527 0.002 0.000 0.297 82 F C 1.925 177.394 175.800 -0.551 0.000 1.113 82 F CA 0.430 58.146 58.000 -0.473 0.000 1.367 82 F CB 0.266 38.916 39.000 -0.584 0.000 1.111 82 F HN 0.317 nan 8.300 nan 0.000 0.590 83 H N -1.606 117.495 119.070 0.052 0.000 3.457 83 H HA 0.101 4.659 4.556 0.003 0.000 0.255 83 H C 1.327 176.647 175.328 -0.013 0.000 1.082 83 H CA 0.146 56.207 56.048 0.022 0.000 1.189 83 H CB 0.385 30.172 29.762 0.042 0.000 1.511 83 H HN -0.014 nan 8.280 nan 0.000 0.527 84 S N 0.811 116.551 115.700 0.066 0.000 2.596 84 S HA 0.008 4.479 4.470 0.002 0.000 0.260 84 S C 1.147 175.756 174.600 0.015 0.000 1.336 84 S CA -0.448 57.769 58.200 0.029 0.000 0.993 84 S CB 1.197 64.391 63.200 -0.010 0.000 0.923 84 S HN 0.302 nan 8.310 nan 0.000 0.567 85 K N 0.505 120.911 120.400 0.010 0.000 2.442 85 K HA 0.005 4.327 4.320 0.002 0.000 0.198 85 K C 0.962 177.561 176.600 -0.003 0.000 1.042 85 K CA 0.512 56.803 56.287 0.007 0.000 0.958 85 K CB -0.295 32.210 32.500 0.008 0.000 0.766 85 K HN 0.564 nan 8.250 nan 0.000 0.474 86 S N 1.698 117.387 115.700 -0.018 0.000 2.558 86 S HA 0.033 4.504 4.470 0.002 0.000 0.288 86 S C -1.734 172.853 174.600 -0.021 0.000 1.318 86 S CA -1.344 56.838 58.200 -0.030 0.000 1.056 86 S CB 0.653 63.816 63.200 -0.061 0.000 0.853 86 S HN 0.030 nan 8.310 nan 0.000 0.505 87 P HA 0.077 nan 4.420 nan 0.000 0.249 87 P C 0.557 177.865 177.300 0.013 0.000 1.241 87 P CA 0.592 63.699 63.100 0.011 0.000 0.781 87 P CB -0.064 31.652 31.700 0.026 0.000 1.088 88 M N -1.177 118.415 119.600 -0.013 0.000 2.441 88 M HA 0.072 4.553 4.480 0.002 0.000 0.244 88 M C 1.076 177.361 176.300 -0.024 0.000 1.122 88 M CA 0.191 55.491 55.300 0.000 0.000 1.041 88 M CB 0.041 32.623 32.600 -0.029 0.000 1.438 88 M HN -0.076 nan 8.290 nan 0.000 0.484 89 S N -0.752 114.918 115.700 -0.051 0.000 2.646 89 S HA 0.174 4.645 4.470 0.002 0.000 0.276 89 S C 1.153 175.680 174.600 -0.122 0.000 1.222 89 S CA -0.970 57.187 58.200 -0.073 0.000 1.014 89 S CB 1.575 64.733 63.200 -0.070 0.000 0.991 89 S HN 0.381 nan 8.310 nan 0.000 0.533 90 C N 1.537 120.728 119.300 -0.182 0.000 2.413 90 C HA -0.090 4.372 4.460 0.002 0.000 0.277 90 C C 2.830 177.558 174.990 -0.437 0.000 1.228 90 C CA 1.265 60.059 59.018 -0.372 0.000 1.731 90 C CB -1.748 25.769 27.740 -0.372 0.000 2.042 90 C HN 1.049 nan 8.230 nan 0.000 0.468 91 Q N 0.786 120.462 119.800 -0.206 0.000 2.079 91 Q HA -0.076 4.266 4.340 0.002 0.000 0.200 91 Q C 2.345 178.325 176.000 -0.032 0.000 0.974 91 Q CA 1.859 57.614 55.803 -0.080 0.000 0.840 91 Q CB -0.432 28.331 28.738 0.041 0.000 0.898 91 Q HN 0.708 nan 8.270 nan 0.000 0.430 92 G N 0.303 109.084 108.800 -0.032 0.000 2.421 92 G HA2 -0.316 3.646 3.960 0.002 0.000 0.216 92 G HA3 -0.316 3.646 3.960 0.002 0.000 0.216 92 G C 1.602 176.513 174.900 0.019 0.000 1.171 92 G CA 0.856 45.955 45.100 -0.001 0.000 0.775 92 G HN 0.529 nan 8.290 nan 0.000 0.543 93 C N 0.249 119.553 119.300 0.006 0.000 2.432 93 C HA -0.011 4.450 4.460 0.002 0.000 0.277 93 C C 2.563 177.650 174.990 0.162 0.000 1.249 93 C CA 1.446 60.508 59.018 0.072 0.000 1.725 93 C CB -1.359 26.435 27.740 0.090 0.000 2.028 93 C HN 0.635 nan 8.230 nan 0.000 0.477 94 H N 0.043 119.139 119.070 0.042 0.000 2.352 94 H HA -0.145 4.412 4.556 0.002 0.000 0.299 94 H C 2.328 177.666 175.328 0.017 0.000 1.097 94 H CA 1.688 57.754 56.048 0.030 0.000 1.311 94 H CB -0.008 29.768 29.762 0.022 0.000 1.377 94 H HN 0.542 nan 8.280 nan 0.000 0.504 95 K N 0.521 121.007 120.400 0.144 0.000 2.097 95 K HA -0.159 4.162 4.320 0.002 0.000 0.205 95 K C 2.213 178.848 176.600 0.058 0.000 1.050 95 K CA 1.188 57.522 56.287 0.079 0.000 0.938 95 K CB 0.048 32.581 32.500 0.056 0.000 0.718 95 K HN 0.346 nan 8.250 nan 0.000 0.442 96 E N 1.019 121.255 120.200 0.060 0.000 2.077 96 E HA -0.183 4.169 4.350 0.002 0.000 0.193 96 E C 1.930 178.558 176.600 0.046 0.000 0.989 96 E CA 1.228 57.656 56.400 0.047 0.000 0.800 96 E CB 0.055 29.782 29.700 0.046 0.000 0.746 96 E HN 0.209 nan 8.360 nan 0.000 0.452 97 M N 0.135 119.771 119.600 0.060 0.000 2.254 97 M HA -0.060 4.421 4.480 0.002 0.000 0.265 97 M C 2.436 178.751 176.300 0.025 0.000 1.066 97 M CA 1.127 56.453 55.300 0.045 0.000 1.123 97 M CB -0.042 32.591 32.600 0.056 0.000 1.388 97 M HN 0.004 nan 8.290 nan 0.000 0.425 98 K N -0.020 120.396 120.400 0.026 0.000 2.103 98 K HA -0.098 4.223 4.320 0.002 0.000 0.204 98 K C 1.826 178.433 176.600 0.011 0.000 1.052 98 K CA 1.374 57.667 56.287 0.010 0.000 0.945 98 K CB 0.011 32.518 32.500 0.011 0.000 0.722 98 K HN 0.116 nan 8.250 nan 0.000 0.443 99 T N 0.539 115.104 114.554 0.018 0.000 2.653 99 T HA -0.199 4.152 4.350 0.002 0.000 0.268 99 T C 1.519 176.226 174.700 0.012 0.000 1.035 99 T CA 1.766 63.875 62.100 0.015 0.000 1.154 99 T CB -0.261 68.619 68.868 0.019 0.000 0.862 99 T HN 0.440 nan 8.240 nan 0.000 0.441 100 A N 0.086 122.915 122.820 0.014 0.000 2.278 100 A HA 0.199 4.520 4.320 0.002 0.000 0.212 100 A C 0.834 178.422 177.584 0.007 0.000 1.213 100 A CA 0.199 52.242 52.037 0.012 0.000 0.840 100 A CB -0.171 18.838 19.000 0.016 0.000 0.866 100 A HN 0.470 nan 8.150 nan 0.000 0.489 101 K N -0.608 119.794 120.400 0.003 0.000 3.071 101 K HA -0.172 4.150 4.320 0.002 0.000 0.265 101 K C -0.679 175.918 176.600 -0.006 0.000 1.060 101 K CA 1.165 57.450 56.287 -0.003 0.000 0.767 101 K CB -1.403 31.096 32.500 -0.003 0.000 1.241 101 K HN 0.682 nan 8.250 nan 0.000 0.486 102 K N 0.475 120.872 120.400 -0.005 0.000 2.118 102 K HA 0.251 4.572 4.320 0.002 0.000 0.254 102 K C 0.287 176.873 176.600 -0.024 0.000 0.961 102 K CA -0.553 55.729 56.287 -0.009 0.000 0.876 102 K CB 1.015 33.517 32.500 0.002 0.000 1.077 102 K HN -0.095 nan 8.250 nan 0.000 0.440 103 T N 1.636 116.170 114.554 -0.033 0.000 2.908 103 T HA 0.046 4.398 4.350 0.002 0.000 0.301 103 T C 0.108 174.761 174.700 -0.077 0.000 1.019 103 T CA 0.601 62.667 62.100 -0.057 0.000 1.152 103 T CB 0.314 69.148 68.868 -0.057 0.000 0.966 103 T HN 0.567 nan 8.240 nan 0.000 0.540 104 T N 1.243 115.723 114.554 -0.123 0.000 2.711 104 T HA 0.613 4.965 4.350 0.002 0.000 0.302 104 T C 0.168 174.650 174.700 -0.362 0.000 1.373 104 T CA -0.134 61.848 62.100 -0.196 0.000 1.000 104 T CB 0.926 69.728 68.868 -0.111 0.000 1.483 104 T HN 0.706 nan 8.240 nan 0.000 0.499 105 G N 1.243 109.568 108.800 -0.791 0.000 2.543 105 G HA2 0.633 4.595 3.960 0.002 0.000 0.290 105 G HA3 0.633 4.595 3.960 0.002 0.000 0.290 105 G C -2.500 172.010 174.900 -0.650 0.000 1.310 105 G CA -1.167 43.351 45.100 -0.970 0.000 1.025 105 G HN 0.627 nan 8.290 nan 0.000 0.502 106 P HA 0.088 nan 4.420 nan 0.000 0.268 106 P C 0.647 178.024 177.300 0.127 0.000 1.204 106 P CA 0.203 63.286 63.100 -0.027 0.000 0.768 106 P CB 1.103 32.802 31.700 -0.002 0.000 0.842 107 T N -0.659 113.928 114.554 0.054 0.000 3.023 107 T HA 0.297 4.649 4.350 0.002 0.000 0.249 107 T C 0.939 175.650 174.700 0.019 0.000 1.050 107 T CA 0.039 62.182 62.100 0.071 0.000 1.088 107 T CB -0.060 68.837 68.868 0.048 0.000 0.946 107 T HN 0.474 nan 8.240 nan 0.000 0.480 108 A N 0.555 123.368 122.820 -0.011 0.000 2.340 108 A HA 0.534 4.856 4.320 0.002 0.000 0.268 108 A C 1.729 179.257 177.584 -0.094 0.000 1.100 108 A CA -0.568 51.448 52.037 -0.034 0.000 0.803 108 A CB 0.016 19.001 19.000 -0.026 0.000 1.043 108 A HN 0.505 nan 8.150 nan 0.000 0.488 109 C N 1.316 120.555 119.300 -0.102 0.000 2.388 109 C HA -0.097 4.365 4.460 0.002 0.000 0.277 109 C C 3.075 177.885 174.990 -0.299 0.000 1.210 109 C CA 1.425 60.313 59.018 -0.216 0.000 1.743 109 C CB -1.720 26.000 27.740 -0.034 0.000 2.047 109 C HN 0.919 nan 8.230 nan 0.000 0.458 110 A N -0.194 122.568 122.820 -0.097 0.000 1.969 110 A HA -0.156 4.166 4.320 0.002 0.000 0.218 110 A C 2.191 179.738 177.584 -0.061 0.000 1.169 110 A CA 1.454 53.466 52.037 -0.040 0.000 0.635 110 A CB -0.458 18.549 19.000 0.011 0.000 0.810 110 A HN 0.640 nan 8.150 nan 0.000 0.445 111 Q N -0.965 118.791 119.800 -0.073 0.000 2.119 111 Q HA -0.133 4.209 4.340 0.002 0.000 0.201 111 Q C 2.285 178.245 176.000 -0.066 0.000 0.972 111 Q CA 1.434 57.206 55.803 -0.052 0.000 0.847 111 Q CB -1.139 27.575 28.738 -0.040 0.000 0.903 111 Q HN 0.740 nan 8.270 nan 0.000 0.433 112 C N -0.200 119.016 119.300 -0.140 0.000 2.500 112 C HA -0.060 4.402 4.460 0.002 0.000 0.279 112 C C 2.462 177.373 174.990 -0.132 0.000 1.288 112 C CA 0.511 59.444 59.018 -0.142 0.000 1.710 112 C CB -0.767 26.847 27.740 -0.211 0.000 2.052 112 C HN 0.601 nan 8.230 nan 0.000 0.488 113 H N 0.258 119.258 119.070 -0.117 0.000 2.389 113 H HA 0.039 4.596 4.556 0.001 0.000 0.299 113 H C 0.214 175.520 175.328 -0.037 0.000 1.081 113 H CA 1.122 57.077 56.048 -0.155 0.000 1.345 113 H CB -0.012 29.425 29.762 -0.541 0.000 1.393 113 H HN 0.426 nan 8.280 nan 0.000 0.520 114 N N 1.880 120.629 118.700 0.082 0.000 2.976 114 N HA 0.110 4.852 4.740 0.002 0.000 0.255 114 N C -0.728 174.807 175.510 0.041 0.000 1.312 114 N CA -0.070 53.027 53.050 0.078 0.000 0.897 114 N CB 1.168 39.705 38.487 0.082 0.000 1.184 114 N HN 0.429 nan 8.380 nan 0.000 0.497 115 Q N 0.000 119.823 119.800 0.038 0.000 2.315 115 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 115 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 115 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 115 Q HN 0.000 nan 8.270 nan 0.000 0.481