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_A DATA FIRST_RESID 1 DATA SEQUENCE PQVPADVVID HLSNPNAKLE YKVKFSHKAH ASLGTDAAAC QKCHHKWDGK DATA SEQUENCE SEIGGCATEG CHADTTSFKA TEKDPKFLMT AFHSKSPMSC QGCHKEMKTA DATA SEQUENCE KKTTGPTACA QCHN 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 0.000 177.285 177.300 -0.025 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 2 Q N 0.611 120.386 119.800 -0.041 0.000 2.311 2 Q HA 0.402 4.746 4.340 0.007 0.000 0.272 2 Q C -0.982 174.979 176.000 -0.065 0.000 1.012 2 Q CA 0.192 55.971 55.803 -0.041 0.000 0.891 2 Q CB 0.436 29.148 28.738 -0.043 0.000 1.201 2 Q HN 0.266 nan 8.270 nan 0.000 0.391 3 V N 8.357 128.250 119.914 -0.035 0.000 2.368 3 V HA 0.331 4.456 4.120 0.007 0.000 0.266 3 V C -1.906 174.116 176.094 -0.120 0.000 1.045 3 V CA -1.579 60.704 62.300 -0.028 0.000 0.899 3 V CB 0.704 32.566 31.823 0.065 0.000 1.006 3 V HN 0.871 nan 8.190 nan 0.000 0.470 4 P HA 0.250 nan 4.420 nan 0.000 0.270 4 P C 0.017 177.203 177.300 -0.189 0.000 1.223 4 P CA -0.071 62.866 63.100 -0.271 0.000 0.785 4 P CB 0.552 32.018 31.700 -0.391 0.000 0.923 5 A N 1.474 124.231 122.820 -0.105 0.000 2.325 5 A HA 0.141 4.465 4.320 0.007 0.000 0.260 5 A C 0.009 177.564 177.584 -0.047 0.000 1.133 5 A CA -0.204 51.799 52.037 -0.058 0.000 0.801 5 A CB -0.486 18.493 19.000 -0.035 0.000 1.092 5 A HN 0.508 nan 8.150 nan 0.000 0.504 6 D N -0.443 119.944 120.400 -0.021 0.000 2.443 6 D HA 0.364 5.008 4.640 0.007 0.000 0.239 6 D C 0.363 176.677 176.300 0.023 0.000 1.136 6 D CA 0.569 54.568 54.000 -0.002 0.000 0.879 6 D CB 0.785 41.579 40.800 -0.010 0.000 1.195 6 D HN 0.631 nan 8.370 nan 0.000 0.443 7 V N -1.013 118.942 119.914 0.069 0.000 3.126 7 V HA 0.710 4.834 4.120 0.007 0.000 0.314 7 V C -0.531 175.608 176.094 0.074 0.000 1.138 7 V CA -0.932 61.411 62.300 0.071 0.000 1.034 7 V CB 2.081 33.962 31.823 0.096 0.000 1.075 7 V HN 0.177 nan 8.190 nan 0.000 0.442 8 V N 2.580 122.517 119.914 0.039 0.000 2.357 8 V HA 0.468 4.592 4.120 0.007 0.000 0.284 8 V C -0.003 176.074 176.094 -0.029 0.000 1.018 8 V CA -0.318 61.994 62.300 0.020 0.000 0.841 8 V CB 1.131 32.961 31.823 0.010 0.000 0.991 8 V HN 0.739 nan 8.190 nan 0.000 0.437 9 I N 4.541 125.082 120.570 -0.049 0.000 2.436 9 I HA 0.275 4.449 4.170 0.007 0.000 0.289 9 I C -0.049 175.970 176.117 -0.164 0.000 1.083 9 I CA 0.542 61.748 61.300 -0.158 0.000 1.372 9 I CB 0.483 38.361 38.000 -0.204 0.000 1.408 9 I HN 0.598 nan 8.210 nan 0.000 0.516 10 D N 5.001 125.209 120.400 -0.319 0.000 2.823 10 D HA 0.162 4.806 4.640 0.007 0.000 0.255 10 D C 0.459 176.641 176.300 -0.198 0.000 1.257 10 D CA -0.252 53.652 54.000 -0.159 0.000 0.803 10 D CB 0.341 41.096 40.800 -0.075 0.000 1.384 10 D HN 0.407 nan 8.370 nan 0.000 0.541 11 H N 0.399 119.564 119.070 0.157 0.000 2.595 11 H HA 0.273 4.832 4.556 0.006 0.000 0.265 11 H C 0.444 175.859 175.328 0.145 0.000 0.953 11 H CA 0.382 56.517 56.048 0.145 0.000 1.197 11 H CB 1.224 31.087 29.762 0.168 0.000 1.438 11 H HN 0.256 nan 8.280 nan 0.000 0.531 12 L N 0.416 121.801 121.223 0.269 0.000 2.334 12 L HA 0.380 4.724 4.340 0.007 0.000 0.273 12 L C 0.072 177.104 176.870 0.269 0.000 1.013 12 L CA -0.503 54.511 54.840 0.291 0.000 0.816 12 L CB 2.029 44.276 42.059 0.314 0.000 1.278 12 L HN -0.196 nan 8.230 nan 0.000 0.431 13 S N 1.250 117.155 115.700 0.342 0.000 2.300 13 S HA 0.145 4.620 4.470 0.007 0.000 0.172 13 S C -0.264 174.293 174.600 -0.071 0.000 1.484 13 S CA -0.612 57.665 58.200 0.128 0.000 1.265 13 S CB -0.142 63.119 63.200 0.102 0.000 1.313 13 S HN 0.569 nan 8.310 nan 0.000 0.387 14 N N 3.396 121.941 118.700 -0.258 0.000 2.315 14 N HA 0.024 4.769 4.740 0.007 0.000 0.270 14 N C -1.742 173.420 175.510 -0.580 0.000 1.329 14 N CA -1.107 51.403 53.050 -0.900 0.000 0.860 14 N CB 0.900 39.053 38.487 -0.556 0.000 1.095 14 N HN 0.149 nan 8.380 nan 0.000 0.487 15 P HA -0.094 nan 4.420 nan 0.000 0.222 15 P C -0.138 177.008 177.300 -0.256 0.000 1.147 15 P CA 0.941 63.852 63.100 -0.315 0.000 0.790 15 P CB 0.090 31.639 31.700 -0.252 0.000 0.780 16 N N -0.149 118.369 118.700 -0.302 0.000 2.421 16 N HA 0.220 4.964 4.740 0.007 0.000 0.260 16 N C 1.181 176.551 175.510 -0.233 0.000 1.173 16 N CA -0.256 52.663 53.050 -0.219 0.000 0.960 16 N CB 0.200 38.575 38.487 -0.186 0.000 1.273 16 N HN -0.096 nan 8.380 nan 0.000 0.497 17 A N 3.956 126.664 122.820 -0.185 0.000 2.015 17 A HA -0.124 4.200 4.320 0.007 0.000 0.219 17 A C 1.936 179.400 177.584 -0.200 0.000 1.163 17 A CA 1.077 53.003 52.037 -0.184 0.000 0.646 17 A CB -0.087 18.837 19.000 -0.128 0.000 0.806 17 A HN 0.693 nan 8.150 nan 0.000 0.448 18 K N -0.543 119.759 120.400 -0.163 0.000 2.283 18 K HA 0.024 4.348 4.320 0.007 0.000 0.202 18 K C 0.476 176.939 176.600 -0.229 0.000 1.048 18 K CA 0.805 57.008 56.287 -0.141 0.000 0.948 18 K CB -0.192 32.264 32.500 -0.073 0.000 0.742 18 K HN 0.488 nan 8.250 nan 0.000 0.458 19 L N 0.821 121.850 121.223 -0.324 0.000 3.017 19 L HA 0.197 4.541 4.340 0.007 0.000 0.255 19 L C 0.269 176.615 176.870 -0.872 0.000 1.247 19 L CA -0.280 54.260 54.840 -0.500 0.000 1.038 19 L CB 0.232 42.185 42.059 -0.175 0.000 1.380 19 L HN 0.031 nan 8.230 nan 0.000 0.548 20 E N 1.112 120.822 120.200 -0.816 0.000 2.197 20 E HA 0.329 4.683 4.350 0.007 0.000 0.281 20 E C -1.571 174.558 176.600 -0.784 0.000 0.995 20 E CA -0.413 55.612 56.400 -0.624 0.000 0.808 20 E CB 1.278 30.793 29.700 -0.309 0.000 1.093 20 E HN 0.123 nan 8.360 nan 0.000 0.394 21 Y N 1.865 122.116 120.300 -0.081 0.000 2.536 21 Y HA 0.428 4.984 4.550 0.009 0.000 0.347 21 Y C -0.014 175.874 175.900 -0.021 0.000 1.000 21 Y CA -1.060 56.984 58.100 -0.092 0.000 1.051 21 Y CB 2.022 40.316 38.460 -0.277 0.000 1.259 21 Y HN 0.162 nan 8.280 nan 0.000 0.468 22 K N 2.291 122.792 120.400 0.169 0.000 2.604 22 K HA 0.558 4.882 4.320 0.007 0.000 0.247 22 K C -1.754 174.903 176.600 0.094 0.000 0.956 22 K CA -0.621 55.720 56.287 0.090 0.000 0.896 22 K CB 2.298 34.828 32.500 0.050 0.000 1.131 22 K HN 0.318 nan 8.250 nan 0.000 0.440 23 V N 3.515 123.468 119.914 0.066 0.000 2.357 23 V HA 0.236 4.360 4.120 0.007 0.000 0.284 23 V C -0.002 176.122 176.094 0.049 0.000 1.018 23 V CA -0.993 61.346 62.300 0.066 0.000 0.841 23 V CB 1.264 33.113 31.823 0.043 0.000 0.991 23 V HN 0.606 nan 8.190 nan 0.000 0.437 24 K N 3.979 124.420 120.400 0.067 0.000 2.401 24 K HA 0.375 4.699 4.320 0.007 0.000 0.278 24 K C -0.928 175.758 176.600 0.143 0.000 1.018 24 K CA 0.115 56.449 56.287 0.079 0.000 0.981 24 K CB 0.661 33.192 32.500 0.051 0.000 0.933 24 K HN 0.536 nan 8.250 nan 0.000 0.477 25 F N 1.191 121.124 119.950 -0.028 0.000 2.573 25 F HA 0.208 4.743 4.527 0.014 0.000 0.316 25 F C -0.875 174.928 175.800 0.004 0.000 1.148 25 F CA -0.540 57.432 58.000 -0.047 0.000 0.940 25 F CB 1.954 40.895 39.000 -0.099 0.000 1.214 25 F HN 0.354 nan 8.300 nan 0.000 0.448 26 S N 4.469 119.695 115.700 -0.790 0.000 2.640 26 S HA 0.316 4.790 4.470 0.007 0.000 0.320 26 S C 0.448 174.671 174.600 -0.628 0.000 1.097 26 S CA -0.401 57.525 58.200 -0.457 0.000 1.092 26 S CB 0.296 63.386 63.200 -0.183 0.000 0.988 26 S HN 0.820 nan 8.310 nan 0.000 0.470 27 H N 3.564 122.334 119.070 -0.500 0.000 2.352 27 H HA -0.040 4.521 4.556 0.008 0.000 0.299 27 H C 2.006 177.271 175.328 -0.105 0.000 1.097 27 H CA 2.200 58.096 56.048 -0.254 0.000 1.311 27 H CB 0.139 29.873 29.762 -0.047 0.000 1.377 27 H HN 0.645 nan 8.280 nan 0.000 0.504 28 K N 0.263 120.684 120.400 0.035 0.000 2.063 28 K HA -0.119 4.206 4.320 0.007 0.000 0.208 28 K C 2.266 178.875 176.600 0.015 0.000 1.048 28 K CA 1.126 57.428 56.287 0.026 0.000 0.928 28 K CB -0.147 32.357 32.500 0.007 0.000 0.713 28 K HN 0.280 nan 8.250 nan 0.000 0.442 29 A N 0.323 123.147 122.820 0.006 0.000 2.019 29 A HA -0.149 4.175 4.320 0.007 0.000 0.219 29 A C 1.063 178.637 177.584 -0.016 0.000 1.164 29 A CA 1.467 53.506 52.037 0.003 0.000 0.644 29 A CB -0.625 18.380 19.000 0.009 0.000 0.805 29 A HN 0.431 nan 8.150 nan 0.000 0.449 30 H N -0.950 118.036 119.070 -0.139 0.000 2.524 30 H HA 0.468 5.027 4.556 0.005 0.000 0.280 30 H C 1.877 177.178 175.328 -0.044 0.000 1.018 30 H CA 0.189 56.181 56.048 -0.095 0.000 1.165 30 H CB -0.102 29.580 29.762 -0.133 0.000 1.411 30 H HN 0.478 nan 8.280 nan 0.000 0.569 31 A N 0.291 123.136 122.820 0.042 0.000 2.070 31 A HA -0.171 4.154 4.320 0.007 0.000 0.220 31 A C 2.363 179.959 177.584 0.020 0.000 1.159 31 A CA 1.400 53.460 52.037 0.038 0.000 0.656 31 A CB -0.510 18.507 19.000 0.028 0.000 0.800 31 A HN 0.500 nan 8.150 nan 0.000 0.453 32 S N -0.079 115.615 115.700 -0.011 0.000 2.469 32 S HA -0.038 4.437 4.470 0.007 0.000 0.238 32 S C 1.595 176.195 174.600 -0.000 0.000 0.998 32 S CA 1.183 59.373 58.200 -0.017 0.000 0.957 32 S CB -0.632 62.539 63.200 -0.047 0.000 0.764 32 S HN 0.494 nan 8.310 nan 0.000 0.514 33 L N 1.119 122.352 121.223 0.017 0.000 2.376 33 L HA 0.280 4.624 4.340 0.007 0.000 0.219 33 L C 1.431 178.333 176.870 0.055 0.000 1.133 33 L CA 0.424 55.289 54.840 0.041 0.000 0.816 33 L CB -1.016 41.087 42.059 0.073 0.000 0.933 33 L HN 0.687 nan 8.230 nan 0.000 0.449 34 G N -0.655 108.177 108.800 0.054 0.000 2.440 34 G HA2 -0.100 3.864 3.960 0.007 0.000 0.684 34 G HA3 -0.100 3.864 3.960 0.007 0.000 0.684 34 G C 0.101 175.046 174.900 0.076 0.000 1.309 34 G CA -0.228 44.909 45.100 0.061 0.000 0.931 34 G HN 0.000 nan 8.290 nan 0.000 0.612 35 T N -2.534 112.067 114.554 0.077 0.000 3.111 35 T HA 0.427 4.781 4.350 0.007 0.000 0.284 35 T C 0.323 175.084 174.700 0.102 0.000 0.983 35 T CA 0.947 63.099 62.100 0.087 0.000 0.900 35 T CB 0.162 69.072 68.868 0.069 0.000 1.132 35 T HN 1.005 nan 8.240 nan 0.000 0.531 36 D N 1.459 121.923 120.400 0.106 0.000 2.411 36 D HA 0.590 5.234 4.640 0.007 0.000 0.251 36 D C 1.642 178.051 176.300 0.182 0.000 1.201 36 D CA -0.370 53.703 54.000 0.122 0.000 0.996 36 D CB 0.515 41.370 40.800 0.092 0.000 1.101 36 D HN 0.046 nan 8.370 nan 0.000 0.504 37 A N 0.065 123.010 122.820 0.208 0.000 1.933 37 A HA 0.013 4.338 4.320 0.007 0.000 0.218 37 A C 2.148 179.924 177.584 0.320 0.000 1.175 37 A CA 2.363 54.607 52.037 0.345 0.000 0.628 37 A CB -1.303 17.807 19.000 0.183 0.000 0.814 37 A HN 0.691 nan 8.150 nan 0.000 0.444 38 A N -0.155 122.773 122.820 0.180 0.000 1.972 38 A HA 0.170 4.495 4.320 0.007 0.000 0.219 38 A C 2.471 180.160 177.584 0.175 0.000 1.169 38 A CA 1.940 54.068 52.037 0.152 0.000 0.635 38 A CB -0.928 18.128 19.000 0.094 0.000 0.810 38 A HN 1.040 nan 8.150 nan 0.000 0.446 39 A N -0.537 122.383 122.820 0.167 0.000 1.883 39 A HA -0.217 4.107 4.320 0.007 0.000 0.217 39 A C 2.310 180.007 177.584 0.189 0.000 1.186 39 A CA 1.806 53.934 52.037 0.152 0.000 0.624 39 A CB -1.411 17.666 19.000 0.129 0.000 0.822 39 A HN 0.668 nan 8.150 nan 0.000 0.444 40 C N -0.797 118.656 119.300 0.255 0.000 2.413 40 C HA -0.138 4.327 4.460 0.007 0.000 0.277 40 C C 2.708 177.916 174.990 0.364 0.000 1.265 40 C CA 1.092 60.290 59.018 0.300 0.000 1.752 40 C CB -1.625 26.253 27.740 0.229 0.000 1.998 40 C HN 0.671 nan 8.230 nan 0.000 0.489 41 Q N 0.588 120.625 119.800 0.395 0.000 2.436 41 Q HA -0.093 4.251 4.340 0.007 0.000 0.209 41 Q C 2.041 178.182 176.000 0.236 0.000 0.965 41 Q CA 0.759 56.773 55.803 0.352 0.000 0.910 41 Q CB -0.098 28.814 28.738 0.290 0.000 0.980 41 Q HN 0.682 nan 8.270 nan 0.000 0.491 42 K N -0.643 119.861 120.400 0.174 0.000 2.209 42 K HA -0.115 4.209 4.320 0.007 0.000 0.204 42 K C 1.534 178.181 176.600 0.079 0.000 1.048 42 K CA 1.093 57.448 56.287 0.113 0.000 0.940 42 K CB 0.174 32.730 32.500 0.094 0.000 0.729 42 K HN 0.250 nan 8.250 nan 0.000 0.451 43 C N -1.379 117.954 119.300 0.056 0.000 2.374 43 C HA 0.117 4.582 4.460 0.007 0.000 0.412 43 C C 0.936 175.912 174.990 -0.023 0.000 1.421 43 C CA -0.529 58.454 59.018 -0.058 0.000 2.484 43 C CB -0.308 27.291 27.740 -0.236 0.000 2.598 43 C HN 0.389 nan 8.230 nan 0.000 0.584 44 H N 2.560 121.729 119.070 0.165 0.000 3.563 44 H HA 0.036 4.593 4.556 0.003 0.000 0.219 44 H C 1.105 176.573 175.328 0.234 0.000 1.771 44 H CA 0.589 56.735 56.048 0.163 0.000 1.458 44 H CB -0.776 29.023 29.762 0.062 0.000 1.796 44 H HN 0.799 nan 8.280 nan 0.000 0.652 45 H N -0.626 118.563 119.070 0.199 0.000 2.547 45 H HA 0.078 4.637 4.556 0.005 0.000 0.272 45 H C 1.097 176.524 175.328 0.164 0.000 0.989 45 H CA 0.275 56.423 56.048 0.166 0.000 1.214 45 H CB 0.445 30.270 29.762 0.103 0.000 1.389 45 H HN 0.005 nan 8.280 nan 0.000 0.577 46 K N -0.033 120.208 120.400 -0.264 0.000 2.358 46 K HA 0.011 4.335 4.320 0.007 0.000 0.197 46 K C -0.441 176.201 176.600 0.070 0.000 1.025 46 K CA -0.314 55.885 56.287 -0.147 0.000 1.104 46 K CB -0.035 32.311 32.500 -0.257 0.000 0.855 46 K HN 0.319 nan 8.250 nan 0.000 0.531 47 W N 4.410 125.694 121.300 -0.027 0.000 2.210 47 W HA -0.041 4.619 4.660 0.001 0.000 0.330 47 W C 0.715 177.236 176.519 0.004 0.000 1.334 47 W CA -0.465 56.881 57.345 0.001 0.000 1.227 47 W CB 0.670 30.155 29.460 0.041 0.000 1.178 47 W HN 0.156 nan 8.180 nan 0.000 0.560 48 D N 2.717 122.877 120.400 -0.400 0.000 2.363 48 D HA 0.054 4.699 4.640 0.007 0.000 0.226 48 D C 1.660 177.478 176.300 -0.802 0.000 1.020 48 D CA 0.752 54.479 54.000 -0.456 0.000 0.892 48 D CB -0.372 40.283 40.800 -0.241 0.000 0.900 48 D HN 0.783 nan 8.370 nan 0.000 0.531 49 G N 0.250 107.952 108.800 -1.831 0.000 2.176 49 G HA2 -0.352 3.613 3.960 0.007 0.000 0.253 49 G HA3 -0.352 3.613 3.960 0.007 0.000 0.253 49 G C 1.067 175.304 174.900 -1.105 0.000 0.979 49 G CA 0.585 44.546 45.100 -1.898 0.000 0.641 49 G HN 0.499 nan 8.290 nan 0.000 0.530 50 K N -0.311 119.703 120.400 -0.644 0.000 2.556 50 K HA 0.249 4.573 4.320 0.007 0.000 0.201 50 K C 1.726 178.441 176.600 0.190 0.000 1.423 50 K CA 0.594 56.831 56.287 -0.084 0.000 1.010 50 K CB 0.450 32.888 32.500 -0.104 0.000 1.409 50 K HN 0.504 nan 8.250 nan 0.000 0.538 51 S N 1.182 117.034 115.700 0.253 0.000 2.633 51 S HA 0.114 4.588 4.470 0.007 0.000 0.257 51 S C 0.249 175.070 174.600 0.369 0.000 1.265 51 S CA -0.601 57.766 58.200 0.278 0.000 0.980 51 S CB 0.666 63.986 63.200 0.200 0.000 1.017 51 S HN 0.094 nan 8.310 nan 0.000 0.577 52 E N -0.155 120.145 120.200 0.166 0.000 2.442 52 E HA 0.145 4.499 4.350 0.007 0.000 0.262 52 E C -0.577 176.003 176.600 -0.034 0.000 1.004 52 E CA 0.265 56.693 56.400 0.046 0.000 0.928 52 E CB 0.272 29.980 29.700 0.013 0.000 0.937 52 E HN 0.454 nan 8.360 nan 0.000 0.446 53 I N 1.882 122.293 120.570 -0.265 0.000 2.428 53 I HA 0.356 4.530 4.170 0.007 0.000 0.296 53 I C 0.780 176.741 176.117 -0.261 0.000 0.985 53 I CA -0.168 60.855 61.300 -0.462 0.000 1.260 53 I CB 1.676 39.127 38.000 -0.916 0.000 1.389 53 I HN 0.493 nan 8.210 nan 0.000 0.484 54 G N 2.998 111.693 108.800 -0.176 0.000 3.211 54 G HA2 0.651 4.615 3.960 0.007 0.000 0.262 54 G HA3 0.651 4.615 3.960 0.007 0.000 0.262 54 G C -0.421 174.484 174.900 0.008 0.000 1.352 54 G CA -0.733 44.328 45.100 -0.065 0.000 1.004 54 G HN 0.741 nan 8.290 nan 0.000 0.559 55 G N -1.915 106.906 108.800 0.034 0.000 2.599 55 G HA2 0.346 4.310 3.960 0.007 0.000 0.264 55 G HA3 0.346 4.310 3.960 0.007 0.000 0.264 55 G C 0.887 175.825 174.900 0.063 0.000 1.200 55 G CA 0.152 45.291 45.100 0.065 0.000 0.896 55 G HN 0.702 nan 8.290 nan 0.000 0.536 56 C N 0.022 119.358 119.300 0.059 0.000 2.500 56 C HA 0.351 4.815 4.460 0.007 0.000 0.273 56 C C 2.338 177.345 174.990 0.029 0.000 1.428 56 C CA 0.556 59.618 59.018 0.075 0.000 1.766 56 C CB -0.973 26.783 27.740 0.027 0.000 1.817 56 C HN 0.741 nan 8.230 nan 0.000 0.543 57 A N 0.896 123.670 122.820 -0.077 0.000 2.701 57 A HA 0.381 4.706 4.320 0.007 0.000 0.297 57 A C 0.843 178.373 177.584 -0.090 0.000 1.197 57 A CA 0.012 51.985 52.037 -0.107 0.000 0.963 57 A CB -0.448 18.425 19.000 -0.212 0.000 1.175 57 A HN 0.545 nan 8.150 nan 0.000 0.531 58 T N -2.457 112.055 114.554 -0.069 0.000 2.788 58 T HA 0.341 4.695 4.350 0.007 0.000 0.280 58 T C 0.191 174.846 174.700 -0.075 0.000 0.984 58 T CA -0.632 61.432 62.100 -0.060 0.000 0.972 58 T CB 0.621 69.463 68.868 -0.043 0.000 1.039 58 T HN 0.375 nan 8.240 nan 0.000 0.530 59 E N -0.015 120.147 120.200 -0.064 0.000 2.465 59 E HA 0.239 4.594 4.350 0.007 0.000 0.260 59 E C 1.327 177.875 176.600 -0.086 0.000 0.980 59 E CA 1.126 57.483 56.400 -0.071 0.000 0.927 59 E CB -0.205 29.463 29.700 -0.053 0.000 0.934 59 E HN 1.122 nan 8.360 nan 0.000 0.459 60 G N 2.871 111.607 108.800 -0.106 0.000 2.179 60 G HA2 -0.297 3.667 3.960 0.007 0.000 0.260 60 G HA3 -0.297 3.667 3.960 0.007 0.000 0.260 60 G C 0.399 175.195 174.900 -0.174 0.000 0.977 60 G CA 0.252 45.280 45.100 -0.120 0.000 0.641 60 G HN 0.614 nan 8.290 nan 0.000 0.533 61 C N -1.378 117.797 119.300 -0.208 0.000 3.389 61 C HA 0.654 5.118 4.460 0.007 0.000 0.133 61 C C 0.820 175.541 174.990 -0.449 0.000 2.714 61 C CA -0.476 58.333 59.018 -0.348 0.000 1.946 61 C CB 0.152 27.764 27.740 -0.212 0.000 3.241 61 C HN 0.448 nan 8.230 nan 0.000 0.403 62 H N 0.896 119.902 119.070 -0.106 0.000 2.483 62 H HA 0.362 4.923 4.556 0.007 0.000 0.224 62 H C 0.717 175.953 175.328 -0.153 0.000 1.690 62 H CA 0.437 56.402 56.048 -0.139 0.000 1.217 62 H CB -0.202 29.458 29.762 -0.171 0.000 1.619 62 H HN 0.620 nan 8.280 nan 0.000 0.528 63 A N 0.606 123.371 122.820 -0.092 0.000 2.123 63 A HA -0.066 4.258 4.320 0.007 0.000 0.214 63 A C 1.022 178.561 177.584 -0.076 0.000 1.152 63 A CA 0.141 52.125 52.037 -0.088 0.000 0.728 63 A CB 0.202 19.144 19.000 -0.096 0.000 0.814 63 A HN 0.293 nan 8.150 nan 0.000 0.464 64 D N 1.159 121.499 120.400 -0.101 0.000 2.336 64 D HA 0.161 4.805 4.640 0.007 0.000 0.249 64 D C 0.646 176.985 176.300 0.064 0.000 1.213 64 D CA 0.638 54.600 54.000 -0.063 0.000 0.870 64 D CB 0.907 41.529 40.800 -0.297 0.000 1.076 64 D HN 0.227 nan 8.370 nan 0.000 0.483 65 T N -0.356 114.209 114.554 0.019 0.000 3.244 65 T HA 0.036 4.390 4.350 0.007 0.000 0.254 65 T C 1.208 175.783 174.700 -0.208 0.000 1.024 65 T CA -0.102 61.963 62.100 -0.059 0.000 0.920 65 T CB -0.219 68.655 68.868 0.010 0.000 1.042 65 T HN 0.327 nan 8.240 nan 0.000 0.572 66 T N -2.170 112.328 114.554 -0.093 0.000 3.044 66 T HA 0.330 4.684 4.350 0.007 0.000 0.260 66 T C 0.585 175.132 174.700 -0.254 0.000 1.019 66 T CA -0.383 61.658 62.100 -0.099 0.000 0.921 66 T CB 0.226 69.159 68.868 0.110 0.000 1.053 66 T HN 0.266 nan 8.240 nan 0.000 0.533 67 S N 0.249 115.639 115.700 -0.518 0.000 2.489 67 S HA 0.634 5.108 4.470 0.007 0.000 0.291 67 S C -0.661 173.467 174.600 -0.787 0.000 1.151 67 S CA -0.797 56.970 58.200 -0.722 0.000 1.082 67 S CB 0.365 62.750 63.200 -1.359 0.000 1.019 67 S HN 0.339 nan 8.310 nan 0.000 0.492 68 F N 2.570 122.408 119.950 -0.187 0.000 2.805 68 F HA 0.399 4.931 4.527 0.007 0.000 0.317 68 F C 0.593 176.309 175.800 -0.140 0.000 1.146 68 F CA -0.562 57.364 58.000 -0.124 0.000 1.265 68 F CB 0.605 39.555 39.000 -0.082 0.000 0.992 68 F HN 0.311 nan 8.300 nan 0.000 0.511 69 K N 0.715 121.049 120.400 -0.110 0.000 2.253 69 K HA 0.515 4.839 4.320 0.007 0.000 0.277 69 K C 0.949 177.450 176.600 -0.164 0.000 1.053 69 K CA -0.150 56.073 56.287 -0.107 0.000 0.892 69 K CB 1.866 34.287 32.500 -0.132 0.000 1.102 69 K HN 0.171 nan 8.250 nan 0.000 0.469 70 A N 2.285 125.022 122.820 -0.138 0.000 2.076 70 A HA -0.134 4.190 4.320 0.007 0.000 0.220 70 A C 1.818 179.377 177.584 -0.041 0.000 1.160 70 A CA 1.919 53.850 52.037 -0.177 0.000 0.653 70 A CB -0.565 18.434 19.000 -0.003 0.000 0.801 70 A HN 0.791 nan 8.150 nan 0.000 0.455 71 T N -2.429 112.106 114.554 -0.032 0.000 3.144 71 T HA 0.226 4.580 4.350 0.007 0.000 0.249 71 T C 0.414 175.102 174.700 -0.020 0.000 1.089 71 T CA 0.258 62.354 62.100 -0.006 0.000 0.989 71 T CB -0.172 68.694 68.868 -0.003 0.000 0.992 71 T HN 0.333 nan 8.240 nan 0.000 0.540 72 E N 1.778 121.944 120.200 -0.055 0.000 2.414 72 E HA 0.150 4.505 4.350 0.007 0.000 0.263 72 E C 0.685 177.295 176.600 0.016 0.000 1.000 72 E CA 0.407 56.771 56.400 -0.061 0.000 0.914 72 E CB 0.676 30.289 29.700 -0.146 0.000 0.948 72 E HN 0.351 nan 8.360 nan 0.000 0.444 73 K N 2.406 122.834 120.400 0.047 0.000 2.412 73 K HA 0.083 4.407 4.320 0.007 0.000 0.202 73 K C -0.420 176.241 176.600 0.101 0.000 1.102 73 K CA -0.222 56.103 56.287 0.063 0.000 1.027 73 K CB 0.606 33.131 32.500 0.043 0.000 0.931 73 K HN 0.455 nan 8.250 nan 0.000 0.557 74 D N 2.117 122.623 120.400 0.177 0.000 2.339 74 D HA 0.052 4.697 4.640 0.007 0.000 0.256 74 D C -2.021 174.387 176.300 0.181 0.000 1.214 74 D CA -2.092 52.024 54.000 0.193 0.000 0.877 74 D CB 1.580 42.565 40.800 0.308 0.000 1.111 74 D HN -0.101 nan 8.370 nan 0.000 0.478 75 P HA -0.088 nan 4.420 nan 0.000 0.230 75 P C 0.991 178.355 177.300 0.107 0.000 1.158 75 P CA 0.862 64.051 63.100 0.148 0.000 0.769 75 P CB 0.006 31.782 31.700 0.125 0.000 0.807 76 K N -0.858 119.483 120.400 -0.098 0.000 2.362 76 K HA -0.055 4.270 4.320 0.007 0.000 0.200 76 K C 0.167 176.579 176.600 -0.313 0.000 1.046 76 K CA 0.524 56.649 56.287 -0.270 0.000 0.952 76 K CB -0.551 31.700 32.500 -0.414 0.000 0.753 76 K HN 0.074 nan 8.250 nan 0.000 0.466 77 F N 1.105 121.052 119.950 -0.006 0.000 2.384 77 F HA 0.139 4.670 4.527 0.006 0.000 0.338 77 F C 1.243 176.994 175.800 -0.082 0.000 1.103 77 F CA -1.228 56.735 58.000 -0.062 0.000 1.157 77 F CB 1.219 40.164 39.000 -0.092 0.000 1.167 77 F HN -0.183 nan 8.300 nan 0.000 0.529 78 L N 3.030 124.282 121.223 0.047 0.000 2.131 78 L HA -0.179 4.166 4.340 0.007 0.000 0.210 78 L C 2.065 178.777 176.870 -0.262 0.000 1.092 78 L CA 1.698 56.427 54.840 -0.184 0.000 0.759 78 L CB -0.529 41.421 42.059 -0.182 0.000 0.903 78 L HN 0.632 nan 8.230 nan 0.000 0.435 79 M N -0.934 118.621 119.600 -0.075 0.000 2.106 79 M HA -0.217 4.267 4.480 0.007 0.000 0.259 79 M C 2.145 178.483 176.300 0.063 0.000 1.068 79 M CA 2.159 57.453 55.300 -0.011 0.000 1.100 79 M CB -1.640 30.867 32.600 -0.155 0.000 1.351 79 M HN 0.310 nan 8.290 nan 0.000 0.404 80 T N 0.846 115.403 114.554 0.006 0.000 2.746 80 T HA -0.086 4.268 4.350 0.007 0.000 0.267 80 T C 1.851 176.487 174.700 -0.107 0.000 1.039 80 T CA 1.627 63.730 62.100 0.006 0.000 1.142 80 T CB -0.406 68.497 68.868 0.058 0.000 0.866 80 T HN 0.513 nan 8.240 nan 0.000 0.444 81 A N 0.474 123.080 122.820 -0.357 0.000 2.019 81 A HA 0.058 4.382 4.320 0.007 0.000 0.219 81 A C 1.874 179.304 177.584 -0.258 0.000 1.164 81 A CA 1.096 52.784 52.037 -0.582 0.000 0.644 81 A CB -0.830 17.518 19.000 -1.085 0.000 0.805 81 A HN 0.630 nan 8.150 nan 0.000 0.449 82 F N -2.882 117.019 119.950 -0.081 0.000 2.714 82 F HA 0.117 4.649 4.527 0.007 0.000 0.294 82 F C 1.931 177.516 175.800 -0.358 0.000 1.120 82 F CA 0.342 58.235 58.000 -0.178 0.000 1.398 82 F CB 0.317 39.253 39.000 -0.107 0.000 1.120 82 F HN 0.284 nan 8.300 nan 0.000 0.589 83 H N -1.426 117.692 119.070 0.081 0.000 3.457 83 H HA 0.114 4.676 4.556 0.010 0.000 0.255 83 H C 1.275 176.604 175.328 0.001 0.000 1.082 83 H CA 0.123 56.196 56.048 0.042 0.000 1.189 83 H CB 0.128 29.930 29.762 0.067 0.000 1.511 83 H HN -0.034 nan 8.280 nan 0.000 0.527 84 S N 0.579 116.326 115.700 0.078 0.000 2.617 84 S HA 0.037 4.512 4.470 0.007 0.000 0.259 84 S C 1.119 175.724 174.600 0.008 0.000 1.301 84 S CA -0.469 57.754 58.200 0.038 0.000 0.984 84 S CB 1.215 64.423 63.200 0.013 0.000 0.954 84 S HN 0.295 nan 8.310 nan 0.000 0.572 85 K N 0.457 120.861 120.400 0.007 0.000 2.504 85 K HA 0.058 4.382 4.320 0.007 0.000 0.195 85 K C 0.889 177.480 176.600 -0.015 0.000 1.036 85 K CA 0.319 56.605 56.287 -0.001 0.000 0.984 85 K CB -0.174 32.329 32.500 0.005 0.000 0.788 85 K HN 0.567 nan 8.250 nan 0.000 0.488 86 S N 1.889 117.573 115.700 -0.027 0.000 2.560 86 S HA 0.054 4.529 4.470 0.007 0.000 0.284 86 S C -1.722 172.848 174.600 -0.050 0.000 1.327 86 S CA -1.376 56.798 58.200 -0.044 0.000 1.055 86 S CB 0.654 63.812 63.200 -0.069 0.000 0.868 86 S HN 0.009 nan 8.310 nan 0.000 0.506 87 P HA 0.046 nan 4.420 nan 0.000 0.247 87 P C 0.635 177.908 177.300 -0.046 0.000 1.225 87 P CA 0.729 63.809 63.100 -0.033 0.000 0.768 87 P CB -0.059 31.633 31.700 -0.014 0.000 1.020 88 M N -1.190 118.360 119.600 -0.083 0.000 2.465 88 M HA 0.068 4.552 4.480 0.007 0.000 0.249 88 M C 1.096 177.332 176.300 -0.106 0.000 1.130 88 M CA 0.195 55.433 55.300 -0.103 0.000 1.067 88 M CB 0.065 32.546 32.600 -0.198 0.000 1.394 88 M HN -0.069 nan 8.290 nan 0.000 0.483 89 S N -0.721 114.917 115.700 -0.104 0.000 2.672 89 S HA 0.160 4.634 4.470 0.007 0.000 0.276 89 S C 1.180 175.686 174.600 -0.157 0.000 1.207 89 S CA -0.960 57.180 58.200 -0.100 0.000 1.002 89 S CB 1.530 64.681 63.200 -0.081 0.000 0.998 89 S HN 0.379 nan 8.310 nan 0.000 0.542 90 C N 1.103 120.284 119.300 -0.199 0.000 2.413 90 C HA -0.083 4.381 4.460 0.007 0.000 0.278 90 C C 2.849 177.521 174.990 -0.529 0.000 1.224 90 C CA 1.229 60.008 59.018 -0.399 0.000 1.732 90 C CB -1.766 25.745 27.740 -0.381 0.000 2.050 90 C HN 1.046 nan 8.230 nan 0.000 0.463 91 Q N 0.802 120.403 119.800 -0.332 0.000 2.119 91 Q HA -0.077 4.268 4.340 0.007 0.000 0.201 91 Q C 2.302 178.228 176.000 -0.123 0.000 0.972 91 Q CA 1.828 57.504 55.803 -0.211 0.000 0.847 91 Q CB -0.389 28.266 28.738 -0.138 0.000 0.903 91 Q HN 0.718 nan 8.270 nan 0.000 0.433 92 G N 0.148 108.882 108.800 -0.110 0.000 2.394 92 G HA2 -0.285 3.679 3.960 0.007 0.000 0.215 92 G HA3 -0.285 3.679 3.960 0.007 0.000 0.215 92 G C 1.567 176.442 174.900 -0.041 0.000 1.165 92 G CA 0.768 45.834 45.100 -0.056 0.000 0.784 92 G HN 0.517 nan 8.290 nan 0.000 0.535 93 C N 0.290 119.549 119.300 -0.068 0.000 2.453 93 C HA 0.031 4.496 4.460 0.007 0.000 0.277 93 C C 2.564 177.606 174.990 0.087 0.000 1.262 93 C CA 1.350 60.366 59.018 -0.002 0.000 1.718 93 C CB -1.317 26.427 27.740 0.007 0.000 2.031 93 C HN 0.635 nan 8.230 nan 0.000 0.480 94 H N 0.155 119.216 119.070 -0.015 0.000 2.352 94 H HA -0.137 4.422 4.556 0.004 0.000 0.299 94 H C 2.314 177.626 175.328 -0.027 0.000 1.097 94 H CA 1.684 57.717 56.048 -0.026 0.000 1.311 94 H CB -0.002 29.739 29.762 -0.034 0.000 1.377 94 H HN 0.529 nan 8.280 nan 0.000 0.504 95 K N 0.533 120.992 120.400 0.099 0.000 2.103 95 K HA -0.139 4.185 4.320 0.007 0.000 0.204 95 K C 2.181 178.798 176.600 0.029 0.000 1.052 95 K CA 0.918 57.232 56.287 0.046 0.000 0.945 95 K CB 0.063 32.578 32.500 0.024 0.000 0.722 95 K HN 0.357 nan 8.250 nan 0.000 0.443 96 E N 1.061 121.276 120.200 0.026 0.000 2.077 96 E HA -0.180 4.174 4.350 0.007 0.000 0.193 96 E C 1.949 178.560 176.600 0.018 0.000 0.989 96 E CA 1.097 57.507 56.400 0.017 0.000 0.800 96 E CB 0.061 29.768 29.700 0.012 0.000 0.746 96 E HN 0.236 nan 8.360 nan 0.000 0.452 97 M N 0.222 119.839 119.600 0.028 0.000 2.296 97 M HA -0.118 4.366 4.480 0.007 0.000 0.265 97 M C 2.299 178.601 176.300 0.003 0.000 1.064 97 M CA 1.090 56.399 55.300 0.016 0.000 1.109 97 M CB -0.076 32.535 32.600 0.019 0.000 1.396 97 M HN -0.064 nan 8.290 nan 0.000 0.430 98 K N -0.032 120.373 120.400 0.007 0.000 2.504 98 K HA -0.050 4.274 4.320 0.007 0.000 0.195 98 K C 1.432 178.031 176.600 -0.002 0.000 1.036 98 K CA 0.857 57.142 56.287 -0.003 0.000 0.984 98 K CB 0.111 32.611 32.500 -0.000 0.000 0.788 98 K HN 0.194 nan 8.250 nan 0.000 0.488 99 T N 0.170 114.725 114.554 0.002 0.000 2.720 99 T HA -0.140 4.214 4.350 0.007 0.000 0.268 99 T C 1.327 176.026 174.700 -0.002 0.000 1.037 99 T CA 1.561 63.662 62.100 0.001 0.000 1.144 99 T CB -0.058 68.811 68.868 0.003 0.000 0.864 99 T HN 0.339 nan 8.240 nan 0.000 0.444 100 A N 0.175 122.993 122.820 -0.003 0.000 2.594 100 A HA 0.442 4.766 4.320 0.007 0.000 0.287 100 A C 0.438 178.017 177.584 -0.009 0.000 1.227 100 A CA -0.404 51.630 52.037 -0.005 0.000 0.952 100 A CB -0.165 18.833 19.000 -0.004 0.000 1.161 100 A HN 0.438 nan 8.150 nan 0.000 0.524 101 K N 0.406 120.799 120.400 -0.011 0.000 3.150 101 K HA -0.174 4.151 4.320 0.007 0.000 0.267 101 K C -0.568 176.019 176.600 -0.022 0.000 1.028 101 K CA 0.890 57.167 56.287 -0.018 0.000 0.753 101 K CB -1.424 31.066 32.500 -0.017 0.000 1.288 101 K HN 0.672 nan 8.250 nan 0.000 0.473 102 K N 0.785 121.172 120.400 -0.021 0.000 2.258 102 K HA 0.106 4.431 4.320 0.007 0.000 0.264 102 K C 0.507 177.081 176.600 -0.043 0.000 1.007 102 K CA -0.141 56.130 56.287 -0.027 0.000 0.941 102 K CB 0.495 32.983 32.500 -0.020 0.000 0.966 102 K HN 0.003 nan 8.250 nan 0.000 0.480 103 T N 1.766 116.289 114.554 -0.051 0.000 2.867 103 T HA 0.060 4.414 4.350 0.007 0.000 0.297 103 T C 0.221 174.860 174.700 -0.101 0.000 0.989 103 T CA 0.421 62.477 62.100 -0.074 0.000 1.159 103 T CB 0.452 69.278 68.868 -0.070 0.000 0.928 103 T HN 0.574 nan 8.240 nan 0.000 0.538 104 T N 1.279 115.746 114.554 -0.144 0.000 2.661 104 T HA 0.608 4.963 4.350 0.007 0.000 0.305 104 T C 0.165 174.640 174.700 -0.375 0.000 1.441 104 T CA -0.136 61.832 62.100 -0.220 0.000 0.999 104 T CB 0.829 69.615 68.868 -0.136 0.000 1.650 104 T HN 0.703 nan 8.240 nan 0.000 0.489 105 G N 1.218 109.552 108.800 -0.777 0.000 2.563 105 G HA2 0.627 4.591 3.960 0.007 0.000 0.283 105 G HA3 0.627 4.591 3.960 0.007 0.000 0.283 105 G C -2.495 171.984 174.900 -0.701 0.000 1.309 105 G CA -1.136 43.358 45.100 -1.008 0.000 1.022 105 G HN 0.628 nan 8.290 nan 0.000 0.501 106 P HA 0.101 nan 4.420 nan 0.000 0.267 106 P C 0.657 178.000 177.300 0.073 0.000 1.205 106 P CA 0.151 63.203 63.100 -0.080 0.000 0.765 106 P CB 1.103 32.778 31.700 -0.042 0.000 0.828 107 T N -0.625 113.940 114.554 0.018 0.000 3.037 107 T HA 0.283 4.637 4.350 0.007 0.000 0.252 107 T C 0.941 175.631 174.700 -0.016 0.000 1.073 107 T CA -0.008 62.114 62.100 0.035 0.000 1.091 107 T CB -0.026 68.854 68.868 0.020 0.000 0.935 107 T HN 0.468 nan 8.240 nan 0.000 0.488 108 A N 0.593 123.389 122.820 -0.040 0.000 2.354 108 A HA 0.520 4.844 4.320 0.007 0.000 0.269 108 A C 1.724 179.232 177.584 -0.127 0.000 1.109 108 A CA -0.620 51.382 52.037 -0.058 0.000 0.800 108 A CB -0.046 18.927 19.000 -0.044 0.000 1.045 108 A HN 0.506 nan 8.150 nan 0.000 0.489 109 C N 1.641 120.861 119.300 -0.133 0.000 2.393 109 C HA -0.129 4.335 4.460 0.007 0.000 0.276 109 C C 3.053 177.813 174.990 -0.383 0.000 1.215 109 C CA 1.479 60.330 59.018 -0.277 0.000 1.743 109 C CB -1.696 26.006 27.740 -0.064 0.000 2.044 109 C HN 0.924 nan 8.230 nan 0.000 0.464 110 A N -0.111 122.627 122.820 -0.138 0.000 1.969 110 A HA -0.142 4.182 4.320 0.007 0.000 0.218 110 A C 2.230 179.768 177.584 -0.078 0.000 1.169 110 A CA 1.335 53.333 52.037 -0.064 0.000 0.635 110 A CB -0.457 18.546 19.000 0.005 0.000 0.810 110 A HN 0.691 nan 8.150 nan 0.000 0.445 111 Q N -0.955 118.791 119.800 -0.091 0.000 2.167 111 Q HA -0.147 4.197 4.340 0.007 0.000 0.202 111 Q C 2.288 178.241 176.000 -0.079 0.000 0.970 111 Q CA 1.475 57.239 55.803 -0.065 0.000 0.855 111 Q CB -0.916 27.788 28.738 -0.056 0.000 0.911 111 Q HN 0.752 nan 8.270 nan 0.000 0.438 112 C N -0.115 119.091 119.300 -0.156 0.000 2.522 112 C HA -0.041 4.423 4.460 0.007 0.000 0.280 112 C C 2.448 177.365 174.990 -0.121 0.000 1.303 112 C CA 0.418 59.348 59.018 -0.147 0.000 1.709 112 C CB -0.747 26.859 27.740 -0.222 0.000 2.071 112 C HN 0.570 nan 8.230 nan 0.000 0.492 113 H N 0.382 119.369 119.070 -0.138 0.000 2.389 113 H HA 0.081 4.642 4.556 0.008 0.000 0.299 113 H C 0.884 176.183 175.328 -0.048 0.000 1.081 113 H CA 1.005 56.950 56.048 -0.172 0.000 1.345 113 H CB -0.136 29.301 29.762 -0.542 0.000 1.393 113 H HN 0.633 nan 8.280 nan 0.000 0.520 114 N N 0.000 118.744 118.700 0.074 0.000 1.763 114 N HA 0.000 4.744 4.740 0.007 0.000 0.220 114 N CA 0.000 53.089 53.050 0.066 0.000 0.885 114 N CB 0.000 38.520 38.487 0.056 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667