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 1ssa_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.604 176.600 0.007 0.000 0.988 1 K CA 0.000 56.290 56.287 0.005 0.000 0.838 1 K CB 0.000 32.503 32.500 0.005 0.000 1.064 2 E N 1.979 122.184 120.200 0.008 0.000 2.343 2 E HA 0.233 4.586 4.350 0.004 0.000 0.269 2 E C -0.019 176.591 176.600 0.017 0.000 1.047 2 E CA -0.683 55.725 56.400 0.012 0.000 0.874 2 E CB 0.979 30.686 29.700 0.012 0.000 1.033 2 E HN 0.621 nan 8.360 nan 0.000 0.409 3 T N -0.680 113.887 114.554 0.021 0.000 2.766 3 T HA 0.287 4.639 4.350 0.004 0.000 0.295 3 T C 1.205 175.927 174.700 0.037 0.000 1.024 3 T CA -0.202 61.913 62.100 0.024 0.000 1.018 3 T CB 1.293 70.174 68.868 0.021 0.000 1.002 3 T HN 0.621 nan 8.240 nan 0.000 0.532 4 A N 1.019 123.863 122.820 0.039 0.000 1.933 4 A HA 0.216 4.538 4.320 0.004 0.000 0.218 4 A C 2.670 180.311 177.584 0.093 0.000 1.175 4 A CA 1.681 53.755 52.037 0.061 0.000 0.628 4 A CB -1.536 17.492 19.000 0.048 0.000 0.814 4 A HN 1.243 nan 8.150 nan 0.000 0.444 5 A N -0.084 122.775 122.820 0.065 0.000 1.902 5 A HA 0.142 4.464 4.320 0.004 0.000 0.217 5 A C 2.485 180.149 177.584 0.134 0.000 1.181 5 A CA 2.109 54.193 52.037 0.078 0.000 0.623 5 A CB -0.938 18.078 19.000 0.026 0.000 0.818 5 A HN 1.020 nan 8.150 nan 0.000 0.443 6 A N -0.339 122.534 122.820 0.089 0.000 1.898 6 A HA -0.118 4.205 4.320 0.004 0.000 0.216 6 A C 2.125 179.755 177.584 0.077 0.000 1.181 6 A CA 1.879 53.962 52.037 0.077 0.000 0.620 6 A CB -0.419 18.607 19.000 0.043 0.000 0.819 6 A HN 0.548 nan 8.150 nan 0.000 0.442 7 K N -1.416 119.028 120.400 0.073 0.000 2.097 7 K HA -0.151 4.171 4.320 0.004 0.000 0.206 7 K C 1.755 178.383 176.600 0.047 0.000 1.049 7 K CA 1.503 57.811 56.287 0.036 0.000 0.933 7 K CB -0.328 32.191 32.500 0.032 0.000 0.717 7 K HN 0.407 nan 8.250 nan 0.000 0.442 8 F N 2.190 122.156 119.950 0.027 0.000 2.069 8 F HA -0.188 4.342 4.527 0.004 0.000 0.298 8 F C 1.767 177.618 175.800 0.085 0.000 1.113 8 F CA 1.903 59.971 58.000 0.114 0.000 1.214 8 F CB -0.108 38.959 39.000 0.112 0.000 0.978 8 F HN 0.119 nan 8.300 nan 0.000 0.474 9 E N 0.006 120.324 120.200 0.197 0.000 2.038 9 E HA -0.273 4.079 4.350 0.004 0.000 0.195 9 E C 2.349 178.919 176.600 -0.051 0.000 1.000 9 E CA 1.470 57.920 56.400 0.083 0.000 0.803 9 E CB -0.350 29.427 29.700 0.129 0.000 0.750 9 E HN 0.364 nan 8.360 nan 0.000 0.448 10 R N 0.903 121.372 120.500 -0.051 0.000 2.094 10 R HA -0.227 4.116 4.340 0.004 0.000 0.239 10 R C 2.302 178.511 176.300 -0.152 0.000 1.137 10 R CA 2.010 58.069 56.100 -0.069 0.000 0.943 10 R CB -0.038 30.228 30.300 -0.057 0.000 0.850 10 R HN 0.232 nan 8.270 nan 0.000 0.433 11 Q N -1.613 117.973 119.800 -0.356 0.000 2.230 11 Q HA -0.116 4.226 4.340 0.004 0.000 0.202 11 Q C 1.046 176.428 176.000 -1.031 0.000 0.963 11 Q CA 0.979 56.371 55.803 -0.684 0.000 0.866 11 Q CB 0.292 28.483 28.738 -0.910 0.000 0.931 11 Q HN 0.634 nan 8.270 nan 0.000 0.452 12 H N -2.079 116.679 119.070 -0.519 0.000 3.360 12 H HA 0.240 4.799 4.556 0.004 0.000 0.262 12 H C 0.087 175.259 175.328 -0.259 0.000 1.149 12 H CA -0.086 55.605 56.048 -0.595 0.000 1.181 12 H CB 0.823 30.032 29.762 -0.921 0.000 1.564 12 H HN 0.097 nan 8.280 nan 0.000 0.565 13 M N 1.532 121.113 119.600 -0.031 0.000 2.188 13 M HA 0.190 4.672 4.480 0.004 0.000 0.357 13 M C -0.318 176.049 176.300 0.111 0.000 1.204 13 M CA -0.183 55.150 55.300 0.056 0.000 1.095 13 M CB 1.230 33.869 32.600 0.064 0.000 1.604 13 M HN -0.010 nan 8.290 nan 0.000 0.464 14 D N 1.042 121.483 120.400 0.067 0.000 2.621 14 D HA 0.300 4.942 4.640 0.004 0.000 0.274 14 D C -0.014 176.337 176.300 0.085 0.000 1.215 14 D CA -0.034 53.995 54.000 0.048 0.000 0.810 14 D CB 0.667 41.467 40.800 -0.000 0.000 1.248 14 D HN 0.426 nan 8.370 nan 0.000 0.517 15 S N -0.431 115.317 115.700 0.080 0.000 2.561 15 S HA -0.088 4.384 4.470 0.004 0.000 0.225 15 S C 1.975 176.627 174.600 0.086 0.000 0.977 15 S CA 0.628 58.881 58.200 0.088 0.000 0.926 15 S CB 0.103 63.343 63.200 0.067 0.000 0.769 15 S HN 0.535 nan 8.310 nan 0.000 0.533 16 S N 1.641 117.391 115.700 0.083 0.000 2.428 16 S HA -0.035 4.438 4.470 0.004 0.000 0.230 16 S C 1.026 175.674 174.600 0.081 0.000 1.014 16 S CA 0.773 59.013 58.200 0.066 0.000 0.957 16 S CB -0.493 62.733 63.200 0.044 0.000 0.784 16 S HN 0.552 nan 8.310 nan 0.000 0.499 17 T N -0.812 113.822 114.554 0.133 0.000 2.893 17 T HA 0.595 4.948 4.350 0.004 0.000 0.291 17 T C 0.808 175.547 174.700 0.065 0.000 1.028 17 T CA -0.114 62.042 62.100 0.095 0.000 0.995 17 T CB 1.817 70.750 68.868 0.108 0.000 1.051 17 T HN 0.189 nan 8.240 nan 0.000 0.470 18 S N 1.026 116.701 115.700 -0.042 0.000 2.489 18 S HA 0.493 4.965 4.470 0.004 0.000 0.228 18 S C 0.851 175.268 174.600 -0.306 0.000 0.995 18 S CA 0.178 58.324 58.200 -0.090 0.000 0.934 18 S CB -0.508 62.655 63.200 -0.062 0.000 0.771 18 S HN 1.547 nan 8.310 nan 0.000 0.522 19 A N 0.033 122.535 122.820 -0.530 0.000 2.540 19 A HA 0.767 5.090 4.320 0.004 0.000 0.291 19 A C -0.641 176.492 177.584 -0.752 0.000 1.083 19 A CA -0.550 51.009 52.037 -0.795 0.000 0.650 19 A CB 0.089 18.863 19.000 -0.376 0.000 1.292 19 A HN 1.033 nan 8.150 nan 0.000 0.435 20 A N 0.634 123.023 122.820 -0.718 0.000 2.511 20 A HA 0.493 4.815 4.320 0.004 0.000 0.242 20 A C 1.373 178.795 177.584 -0.270 0.000 1.069 20 A CA 0.543 52.181 52.037 -0.665 0.000 0.763 20 A CB -0.348 18.315 19.000 -0.562 0.000 1.001 20 A HN 2.007 nan 8.150 nan 0.000 0.498 21 S N 2.107 117.750 115.700 -0.096 0.000 2.325 21 S HA 0.065 4.537 4.470 0.004 0.000 0.213 21 S C 1.077 175.675 174.600 -0.003 0.000 1.031 21 S CA 0.940 59.130 58.200 -0.016 0.000 0.984 21 S CB -0.679 62.552 63.200 0.052 0.000 0.939 21 S HN 1.767 nan 8.310 nan 0.000 0.438 22 S N 0.427 116.157 115.700 0.049 0.000 2.704 22 S HA 0.540 5.012 4.470 0.004 0.000 0.296 22 S C 0.741 175.391 174.600 0.083 0.000 1.138 22 S CA -0.067 58.163 58.200 0.049 0.000 0.875 22 S CB 1.265 64.495 63.200 0.050 0.000 1.151 22 S HN 0.599 nan 8.310 nan 0.000 0.500 23 S N 0.080 115.819 115.700 0.066 0.000 2.595 23 S HA -0.044 4.429 4.470 0.004 0.000 0.235 23 S C 0.972 175.635 174.600 0.105 0.000 0.974 23 S CA 0.887 59.136 58.200 0.081 0.000 0.942 23 S CB -0.900 62.335 63.200 0.059 0.000 0.766 23 S HN 0.734 nan 8.310 nan 0.000 0.536 24 N N -0.397 118.363 118.700 0.100 0.000 2.280 24 N HA 0.045 4.787 4.740 0.004 0.000 0.192 24 N C 0.932 176.496 175.510 0.090 0.000 1.109 24 N CA -0.060 53.042 53.050 0.086 0.000 0.855 24 N CB -0.031 38.486 38.487 0.051 0.000 0.974 24 N HN 0.561 nan 8.380 nan 0.000 0.482 25 Y N 1.194 121.494 120.300 0.000 0.000 2.097 25 Y HA -0.290 4.263 4.550 0.005 0.000 0.282 25 Y C 2.469 178.335 175.900 -0.056 0.000 1.152 25 Y CA 1.732 59.810 58.100 -0.037 0.000 1.136 25 Y CB -0.562 37.881 38.460 -0.028 0.000 0.975 25 Y HN 0.100 nan 8.280 nan 0.000 0.498 26 c N 0.914 119.621 118.600 0.178 0.000 2.413 26 c HA -0.218 4.355 4.570 0.004 0.000 0.276 26 c C 2.563 176.627 174.090 -0.044 0.000 1.236 26 c CA 1.371 57.732 56.329 0.054 0.000 1.735 26 c CB -1.426 41.197 42.510 0.190 0.000 2.031 26 c HN 0.650 nan 8.230 nan 0.000 0.474 27 N N 0.816 119.576 118.700 0.100 0.000 2.037 27 N HA -0.182 4.561 4.740 0.004 0.000 0.196 27 N C 1.759 177.272 175.510 0.006 0.000 1.034 27 N CA 1.657 54.792 53.050 0.141 0.000 0.861 27 N CB -0.652 37.907 38.487 0.119 0.000 1.039 27 N HN 0.681 nan 8.380 nan 0.000 0.427 28 Q N -0.303 119.444 119.800 -0.089 0.000 2.016 28 Q HA 0.017 4.359 4.340 0.004 0.000 0.200 28 Q C 2.085 177.939 176.000 -0.244 0.000 0.978 28 Q CA 1.006 56.717 55.803 -0.154 0.000 0.833 28 Q CB -0.097 28.535 28.738 -0.175 0.000 0.895 28 Q HN 0.335 nan 8.270 nan 0.000 0.427 29 M N -0.073 119.257 119.600 -0.449 0.000 2.132 29 M HA -0.081 4.402 4.480 0.004 0.000 0.263 29 M C 2.163 178.317 176.300 -0.243 0.000 1.065 29 M CA 1.203 56.169 55.300 -0.555 0.000 1.122 29 M CB -0.618 31.229 32.600 -1.256 0.000 1.365 29 M HN 0.314 nan 8.290 nan 0.000 0.411 30 M N -0.095 119.409 119.600 -0.160 0.000 2.108 30 M HA -0.191 4.291 4.480 0.004 0.000 0.261 30 M C 2.080 178.366 176.300 -0.023 0.000 1.066 30 M CA 1.668 56.915 55.300 -0.089 0.000 1.107 30 M CB -1.249 31.155 32.600 -0.325 0.000 1.356 30 M HN 0.151 nan 8.290 nan 0.000 0.406 31 K N 0.063 120.454 120.400 -0.015 0.000 2.007 31 K HA -0.011 4.311 4.320 0.004 0.000 0.206 31 K C 2.199 178.788 176.600 -0.019 0.000 1.047 31 K CA 1.457 57.751 56.287 0.011 0.000 0.937 31 K CB -0.102 32.405 32.500 0.012 0.000 0.718 31 K HN 0.114 nan 8.250 nan 0.000 0.438 32 S N 0.567 116.231 115.700 -0.061 0.000 2.372 32 S HA -0.142 4.330 4.470 0.004 0.000 0.227 32 S C 1.524 176.096 174.600 -0.048 0.000 1.044 32 S CA 1.339 59.496 58.200 -0.071 0.000 1.050 32 S CB -0.196 62.927 63.200 -0.129 0.000 0.901 32 S HN 0.227 nan 8.310 nan 0.000 0.447 33 R N 1.269 121.747 120.500 -0.036 0.000 2.320 33 R HA 0.222 4.564 4.340 0.004 0.000 0.211 33 R C -0.135 176.157 176.300 -0.014 0.000 0.931 33 R CA 0.007 56.101 56.100 -0.011 0.000 1.071 33 R CB -1.257 29.071 30.300 0.047 0.000 1.025 33 R HN 0.562 nan 8.270 nan 0.000 0.495 34 N N 0.268 118.963 118.700 -0.008 0.000 2.783 34 N HA -0.162 4.580 4.740 0.004 0.000 0.247 34 N C 0.023 175.535 175.510 0.003 0.000 1.089 34 N CA 0.132 53.183 53.050 0.002 0.000 0.690 34 N CB -1.299 37.187 38.487 -0.001 0.000 0.991 34 N HN 0.189 nan 8.380 nan 0.000 0.552 35 L N -0.409 120.817 121.223 0.005 0.000 2.607 35 L HA 0.123 4.465 4.340 0.004 0.000 0.228 35 L C 1.418 178.320 176.870 0.054 0.000 1.123 35 L CA 0.886 55.726 54.840 -0.000 0.000 0.890 35 L CB 0.061 42.093 42.059 -0.045 0.000 1.103 35 L HN 0.375 nan 8.230 nan 0.000 0.468 36 T N -5.594 109.018 114.554 0.096 0.000 3.331 36 T HA 0.266 4.618 4.350 0.004 0.000 0.282 36 T C 0.906 175.729 174.700 0.204 0.000 1.010 36 T CA -0.489 61.715 62.100 0.174 0.000 0.928 36 T CB 0.554 69.560 68.868 0.230 0.000 1.154 36 T HN -0.097 nan 8.240 nan 0.000 0.516 37 K N 1.812 122.279 120.400 0.112 0.000 2.035 37 K HA 0.199 4.521 4.320 0.004 0.000 0.213 37 K C 1.701 178.340 176.600 0.065 0.000 1.027 37 K CA 1.124 57.483 56.287 0.120 0.000 0.950 37 K CB -0.335 32.199 32.500 0.056 0.000 0.790 37 K HN 0.061 nan 8.250 nan 0.000 0.448 38 D N 0.371 120.717 120.400 -0.089 0.000 2.117 38 D HA -0.063 4.579 4.640 0.004 0.000 0.198 38 D C 0.532 176.374 176.300 -0.763 0.000 0.982 38 D CA 1.079 54.925 54.000 -0.257 0.000 0.828 38 D CB 0.193 40.902 40.800 -0.151 0.000 0.967 38 D HN 0.244 nan 8.370 nan 0.000 0.464 39 R N -1.041 119.155 120.500 -0.506 0.000 2.905 39 R HA 0.551 4.893 4.340 0.004 0.000 0.260 39 R C -1.197 175.008 176.300 -0.158 0.000 1.086 39 R CA -0.749 55.067 56.100 -0.474 0.000 0.978 39 R CB 0.714 30.876 30.300 -0.228 0.000 1.215 39 R HN -0.111 nan 8.270 nan 0.000 0.480 40 c N 1.719 120.300 118.600 -0.032 0.000 2.281 40 c HA 0.289 4.861 4.570 0.004 0.000 0.336 40 c C 0.438 174.604 174.090 0.126 0.000 1.217 40 c CA -0.407 55.997 56.329 0.126 0.000 1.730 40 c CB -0.258 42.316 42.510 0.107 0.000 2.338 40 c HN 0.717 nan 8.230 nan 0.000 0.521 41 K N 5.497 126.000 120.400 0.172 0.000 2.412 41 K HA 0.105 4.427 4.320 0.004 0.000 0.284 41 K C -1.426 175.309 176.600 0.224 0.000 1.046 41 K CA -0.775 55.583 56.287 0.117 0.000 0.999 41 K CB 0.825 33.350 32.500 0.042 0.000 0.941 41 K HN 0.349 nan 8.250 nan 0.000 0.474 42 P HA -0.136 nan 4.420 nan 0.000 0.215 42 P C -0.463 176.969 177.300 0.220 0.000 1.153 42 P CA 0.716 63.919 63.100 0.171 0.000 0.853 42 P CB 0.236 31.985 31.700 0.083 0.000 0.788 43 V N -1.171 118.821 119.914 0.131 0.000 2.888 43 V HA 0.569 4.691 4.120 0.004 0.000 0.309 43 V C -0.699 175.399 176.094 0.006 0.000 1.114 43 V CA -0.659 61.695 62.300 0.089 0.000 0.940 43 V CB 1.999 33.863 31.823 0.069 0.000 1.021 43 V HN -0.003 nan 8.190 nan 0.000 0.426 44 N N 0.722 119.397 118.700 -0.041 0.000 2.598 44 N HA 0.672 5.414 4.740 0.004 0.000 0.263 44 N C -1.434 173.981 175.510 -0.159 0.000 1.254 44 N CA -0.269 52.686 53.050 -0.160 0.000 0.863 44 N CB 2.608 40.908 38.487 -0.312 0.000 1.586 44 N HN 0.693 nan 8.380 nan 0.000 0.491 45 T N 1.697 116.130 114.554 -0.203 0.000 2.861 45 T HA 0.568 4.920 4.350 0.004 0.000 0.287 45 T C -1.264 173.248 174.700 -0.313 0.000 1.003 45 T CA -0.229 61.787 62.100 -0.140 0.000 0.977 45 T CB 0.319 69.145 68.868 -0.069 0.000 0.996 45 T HN 0.273 nan 8.240 nan 0.000 0.448 46 F N 1.419 121.369 119.950 -0.000 0.000 2.495 46 F HA 0.624 5.153 4.527 0.003 0.000 0.327 46 F C -0.073 175.589 175.800 -0.231 0.000 1.103 46 F CA -1.051 56.884 58.000 -0.109 0.000 0.949 46 F CB 1.628 40.562 39.000 -0.110 0.000 1.142 46 F HN 0.179 nan 8.300 nan 0.000 0.457 47 V N 2.975 122.856 119.914 -0.056 0.000 2.417 47 V HA 0.268 4.390 4.120 0.004 0.000 0.291 47 V C -0.276 175.743 176.094 -0.126 0.000 1.024 47 V CA -0.850 61.414 62.300 -0.060 0.000 0.861 47 V CB 1.072 32.905 31.823 0.017 0.000 0.985 47 V HN 0.681 nan 8.190 nan 0.000 0.436 48 H N 4.197 123.315 119.070 0.081 0.000 2.565 48 H HA 0.559 5.117 4.556 0.004 0.000 0.231 48 H C -0.549 174.804 175.328 0.041 0.000 1.692 48 H CA -0.320 55.761 56.048 0.055 0.000 1.269 48 H CB 0.661 30.431 29.762 0.012 0.000 1.615 48 H HN 0.615 nan 8.280 nan 0.000 0.554 49 E N 1.016 121.290 120.200 0.123 0.000 2.430 49 E HA 0.158 4.511 4.350 0.004 0.000 0.279 49 E C -0.203 176.443 176.600 0.077 0.000 1.003 49 E CA -0.705 55.748 56.400 0.088 0.000 0.801 49 E CB 1.943 31.687 29.700 0.074 0.000 1.313 49 E HN 0.452 nan 8.360 nan 0.000 0.459 50 S N 0.124 115.861 115.700 0.062 0.000 2.584 50 S HA 0.044 4.517 4.470 0.004 0.000 0.270 50 S C 1.192 175.829 174.600 0.061 0.000 1.346 50 S CA -0.422 57.811 58.200 0.055 0.000 1.018 50 S CB 0.540 63.765 63.200 0.041 0.000 0.899 50 S HN 0.534 nan 8.310 nan 0.000 0.542 51 L N 2.376 123.636 121.223 0.062 0.000 2.083 51 L HA 0.083 4.426 4.340 0.004 0.000 0.209 51 L C 2.591 179.490 176.870 0.049 0.000 1.083 51 L CA 2.281 57.164 54.840 0.073 0.000 0.752 51 L CB -1.545 40.555 42.059 0.068 0.000 0.899 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -0.697 122.142 122.820 0.032 0.000 1.877 52 A HA -0.230 4.093 4.320 0.004 0.000 0.216 52 A C 2.000 179.589 177.584 0.009 0.000 1.186 52 A CA 1.942 53.987 52.037 0.013 0.000 0.620 52 A CB -0.879 18.129 19.000 0.013 0.000 0.822 52 A HN 0.509 nan 8.150 nan 0.000 0.443 53 D N -0.390 120.022 120.400 0.021 0.000 2.178 53 D HA -0.092 4.551 4.640 0.004 0.000 0.201 53 D C 1.996 178.302 176.300 0.011 0.000 0.980 53 D CA 1.360 55.370 54.000 0.017 0.000 0.842 53 D CB -0.307 40.510 40.800 0.028 0.000 0.948 53 D HN 0.247 nan 8.370 nan 0.000 0.472 54 V N 0.809 120.743 119.914 0.034 0.000 2.488 54 V HA -0.197 3.926 4.120 0.004 0.000 0.246 54 V C 2.337 178.417 176.094 -0.024 0.000 1.046 54 V CA 1.343 63.669 62.300 0.043 0.000 1.053 54 V CB -0.462 31.443 31.823 0.135 0.000 0.679 54 V HN 0.188 nan 8.190 nan 0.000 0.458 55 Q N 0.443 120.223 119.800 -0.034 0.000 2.119 55 Q HA -0.094 4.248 4.340 0.004 0.000 0.201 55 Q C 2.390 178.320 176.000 -0.116 0.000 0.972 55 Q CA 1.538 57.286 55.803 -0.092 0.000 0.847 55 Q CB -0.464 28.232 28.738 -0.070 0.000 0.903 55 Q HN 0.631 nan 8.270 nan 0.000 0.433 56 A N 0.812 123.580 122.820 -0.087 0.000 2.024 56 A HA -0.147 4.175 4.320 0.004 0.000 0.220 56 A C 2.320 179.810 177.584 -0.156 0.000 1.164 56 A CA 1.235 53.210 52.037 -0.104 0.000 0.643 56 A CB -0.690 18.274 19.000 -0.060 0.000 0.806 56 A HN 0.226 nan 8.150 nan 0.000 0.451 57 V N -0.923 118.902 119.914 -0.149 0.000 2.568 57 V HA -0.321 3.802 4.120 0.004 0.000 0.253 57 V C 2.333 178.281 176.094 -0.243 0.000 1.072 57 V CA 1.812 64.010 62.300 -0.170 0.000 1.084 57 V CB -1.233 30.536 31.823 -0.090 0.000 0.676 57 V HN 0.709 nan 8.190 nan 0.000 0.469 58 c N 0.804 119.206 118.600 -0.330 0.000 2.466 58 c HA -0.022 4.550 4.570 0.004 0.000 0.283 58 c C 2.351 175.912 174.090 -0.882 0.000 1.472 58 c CA 1.089 57.027 56.329 -0.652 0.000 1.765 58 c CB -1.622 40.593 42.510 -0.491 0.000 1.724 58 c HN 0.731 nan 8.230 nan 0.000 0.560 59 S N -1.460 113.960 115.700 -0.468 0.000 2.664 59 S HA 0.273 4.745 4.470 0.004 0.000 0.245 59 S C 0.153 174.637 174.600 -0.193 0.000 1.019 59 S CA -0.456 57.549 58.200 -0.324 0.000 0.996 59 S CB 0.017 63.100 63.200 -0.195 0.000 0.878 59 S HN 0.693 nan 8.310 nan 0.000 0.493 60 Q N 1.470 121.125 119.800 -0.241 0.000 3.058 60 Q HA 0.416 4.758 4.340 0.004 0.000 0.200 60 Q C -0.750 175.226 176.000 -0.041 0.000 1.157 60 Q CA -0.967 54.570 55.803 -0.443 0.000 0.438 60 Q CB 0.340 28.481 28.738 -0.994 0.000 5.373 60 Q HN 0.335 nan 8.270 nan 0.000 0.311 61 K N 2.016 122.385 120.400 -0.052 0.000 2.378 61 K HA 0.113 4.435 4.320 0.004 0.000 0.288 61 K C -0.380 176.250 176.600 0.051 0.000 1.057 61 K CA -0.083 56.289 56.287 0.141 0.000 0.971 61 K CB 0.048 32.646 32.500 0.162 0.000 0.975 61 K HN 0.315 nan 8.250 nan 0.000 0.475 62 N N 3.198 121.890 118.700 -0.013 0.000 2.497 62 N HA 0.125 4.867 4.740 0.004 0.000 0.268 62 N C -0.636 174.735 175.510 -0.232 0.000 1.171 62 N CA -0.332 52.511 53.050 -0.344 0.000 0.948 62 N CB 0.655 38.993 38.487 -0.248 0.000 1.069 62 N HN 0.437 nan 8.380 nan 0.000 0.460 63 V N 0.019 119.758 119.914 -0.291 0.000 3.206 63 V HA 0.803 4.925 4.120 0.004 0.000 0.305 63 V C -0.347 175.645 176.094 -0.170 0.000 1.257 63 V CA -1.189 61.011 62.300 -0.166 0.000 1.057 63 V CB 0.903 32.660 31.823 -0.110 0.000 1.075 63 V HN 0.708 nan 8.190 nan 0.000 0.443 64 A N 0.375 123.130 122.820 -0.109 0.000 2.351 64 A HA 0.653 4.976 4.320 0.004 0.000 0.257 64 A C 0.337 177.874 177.584 -0.079 0.000 1.087 64 A CA -0.073 51.910 52.037 -0.090 0.000 0.798 64 A CB 0.106 19.070 19.000 -0.061 0.000 1.033 64 A HN 1.221 nan 8.150 nan 0.000 0.488 65 c N 0.807 119.366 118.600 -0.068 0.000 2.422 65 c HA 0.342 4.914 4.570 0.004 0.000 0.364 65 c C 2.166 176.237 174.090 -0.032 0.000 1.251 65 c CA -0.431 55.870 56.329 -0.048 0.000 2.441 65 c CB 0.926 43.412 42.510 -0.039 0.000 2.393 65 c HN 1.092 nan 8.230 nan 0.000 0.606 66 K N 1.480 121.867 120.400 -0.022 0.000 2.209 66 K HA -0.149 4.173 4.320 0.004 0.000 0.204 66 K C 1.427 178.019 176.600 -0.013 0.000 1.048 66 K CA 1.983 58.261 56.287 -0.015 0.000 0.940 66 K CB -0.129 32.366 32.500 -0.009 0.000 0.729 66 K HN 0.815 nan 8.250 nan 0.000 0.451 67 N N -0.483 118.209 118.700 -0.013 0.000 2.461 67 N HA 0.005 4.747 4.740 0.004 0.000 0.188 67 N C 1.027 176.528 175.510 -0.015 0.000 1.134 67 N CA 1.047 54.091 53.050 -0.011 0.000 0.878 67 N CB 0.405 38.888 38.487 -0.007 0.000 0.972 67 N HN 0.344 nan 8.380 nan 0.000 0.456 68 G N -0.637 108.150 108.800 -0.021 0.000 2.217 68 G HA2 -0.318 3.644 3.960 0.004 0.000 0.246 68 G HA3 -0.318 3.644 3.960 0.004 0.000 0.246 68 G C -0.101 174.780 174.900 -0.030 0.000 0.990 68 G CA 0.211 45.297 45.100 -0.025 0.000 0.627 68 G HN 0.519 nan 8.290 nan 0.000 0.522 69 Q N -0.158 119.625 119.800 -0.029 0.000 2.474 69 Q HA 0.499 4.842 4.340 0.004 0.000 0.256 69 Q C 1.230 177.198 176.000 -0.054 0.000 1.048 69 Q CA 0.965 56.748 55.803 -0.033 0.000 0.922 69 Q CB 0.827 29.551 28.738 -0.023 0.000 1.288 69 Q HN 0.178 nan 8.270 nan 0.000 0.484 70 T N -0.010 114.507 114.554 -0.063 0.000 3.145 70 T HA 0.077 4.429 4.350 0.004 0.000 0.255 70 T C 0.214 174.827 174.700 -0.146 0.000 1.039 70 T CA 0.053 62.093 62.100 -0.099 0.000 0.928 70 T CB -0.343 68.482 68.868 -0.072 0.000 1.029 70 T HN 0.703 nan 8.240 nan 0.000 0.554 71 N N -0.278 118.359 118.700 -0.106 0.000 2.378 71 N HA 0.230 4.972 4.740 0.004 0.000 0.243 71 N C -0.161 175.280 175.510 -0.115 0.000 1.137 71 N CA -0.517 52.490 53.050 -0.071 0.000 0.862 71 N CB -0.146 38.364 38.487 0.039 0.000 1.116 71 N HN 0.121 nan 8.380 nan 0.000 0.499 72 c N 0.625 119.056 118.600 -0.282 0.000 2.366 72 c HA 0.476 5.049 4.570 0.004 0.000 0.345 72 c C -0.809 172.968 174.090 -0.522 0.000 1.209 72 c CA -0.380 55.822 56.329 -0.213 0.000 2.050 72 c CB -0.423 42.010 42.510 -0.129 0.000 2.359 72 c HN 0.422 nan 8.230 nan 0.000 0.527 73 Y N 0.959 121.220 120.300 -0.064 0.000 2.406 73 Y HA 0.473 5.026 4.550 0.004 0.000 0.340 73 Y C 0.005 175.859 175.900 -0.076 0.000 0.975 73 Y CA -0.454 57.599 58.100 -0.078 0.000 1.056 73 Y CB 1.100 39.496 38.460 -0.106 0.000 1.210 73 Y HN 0.598 nan 8.280 nan 0.000 0.448 74 Q N 2.160 121.987 119.800 0.044 0.000 2.271 74 Q HA 0.487 4.829 4.340 0.004 0.000 0.258 74 Q C -0.441 175.558 176.000 -0.003 0.000 0.936 74 Q CA -0.814 55.004 55.803 0.025 0.000 0.909 74 Q CB 1.246 29.986 28.738 0.002 0.000 1.253 74 Q HN 0.824 nan 8.270 nan 0.000 0.440 75 S N 3.003 118.730 115.700 0.045 0.000 2.572 75 S HA 0.057 4.529 4.470 0.004 0.000 0.279 75 S C 0.451 175.153 174.600 0.169 0.000 1.341 75 S CA -0.361 57.848 58.200 0.015 0.000 1.043 75 S CB 0.392 63.631 63.200 0.065 0.000 0.887 75 S HN 0.652 nan 8.310 nan 0.000 0.516 76 Y N 2.008 122.397 120.300 0.149 0.000 2.242 76 Y HA 0.051 4.603 4.550 0.004 0.000 0.291 76 Y C 1.896 177.935 175.900 0.232 0.000 1.137 76 Y CA 0.622 58.809 58.100 0.144 0.000 1.181 76 Y CB -0.957 37.553 38.460 0.084 0.000 0.989 76 Y HN 0.891 nan 8.280 nan 0.000 0.527 77 S N -0.861 115.021 115.700 0.304 0.000 2.718 77 S HA 0.488 4.960 4.470 0.004 0.000 0.300 77 S C 0.081 174.603 174.600 -0.130 0.000 1.117 77 S CA -0.540 57.735 58.200 0.125 0.000 1.002 77 S CB 1.683 64.940 63.200 0.096 0.000 1.092 77 S HN 0.227 nan 8.310 nan 0.000 0.542 78 T N -0.212 114.153 114.554 -0.316 0.000 2.913 78 T HA 0.560 4.913 4.350 0.004 0.000 0.297 78 T C -0.115 174.495 174.700 -0.150 0.000 1.029 78 T CA -0.572 61.282 62.100 -0.410 0.000 1.104 78 T CB -0.047 68.619 68.868 -0.336 0.000 0.964 78 T HN 0.665 nan 8.240 nan 0.000 0.532 79 M N 1.935 121.474 119.600 -0.102 0.000 2.530 79 M HA 0.361 4.843 4.480 0.004 0.000 0.307 79 M C 0.184 176.490 176.300 0.010 0.000 1.161 79 M CA -0.890 54.398 55.300 -0.020 0.000 0.903 79 M CB 2.602 35.209 32.600 0.011 0.000 1.711 79 M HN 0.777 nan 8.290 nan 0.000 0.451 80 S N 2.977 118.703 115.700 0.044 0.000 2.465 80 S HA 0.480 4.952 4.470 0.004 0.000 0.280 80 S C -0.733 173.985 174.600 0.196 0.000 1.232 80 S CA -0.492 57.753 58.200 0.076 0.000 1.066 80 S CB -0.534 62.698 63.200 0.054 0.000 0.929 80 S HN 0.473 nan 8.310 nan 0.000 0.494 81 I N 2.152 122.829 120.570 0.178 0.000 2.969 81 I HA 0.741 4.914 4.170 0.004 0.000 0.307 81 I C -0.744 175.492 176.117 0.198 0.000 1.149 81 I CA -0.532 60.887 61.300 0.199 0.000 1.008 81 I CB 2.373 40.423 38.000 0.085 0.000 1.232 81 I HN 0.332 nan 8.210 nan 0.000 0.435 82 T N 2.126 116.807 114.554 0.212 0.000 2.840 82 T HA 0.416 4.768 4.350 0.004 0.000 0.287 82 T C -1.236 173.581 174.700 0.195 0.000 0.991 82 T CA -0.250 61.963 62.100 0.189 0.000 0.964 82 T CB 0.975 69.940 68.868 0.162 0.000 0.954 82 T HN 0.676 nan 8.240 nan 0.000 0.438 83 D N 1.463 121.946 120.400 0.139 0.000 2.232 83 D HA 0.475 5.118 4.640 0.004 0.000 0.242 83 D C -0.642 175.753 176.300 0.157 0.000 1.093 83 D CA -0.078 53.994 54.000 0.120 0.000 0.845 83 D CB 0.621 41.472 40.800 0.084 0.000 1.124 83 D HN 0.510 nan 8.370 nan 0.000 0.467 84 c N 3.520 122.210 118.600 0.150 0.000 2.298 84 c HA 0.630 5.203 4.570 0.004 0.000 0.323 84 c C 0.005 174.208 174.090 0.189 0.000 1.284 84 c CA -0.782 55.641 56.329 0.157 0.000 1.577 84 c CB 0.011 42.544 42.510 0.037 0.000 2.249 84 c HN 0.587 nan 8.230 nan 0.000 0.497 85 R N 2.104 122.782 120.500 0.297 0.000 2.532 85 R HA 0.314 4.656 4.340 0.004 0.000 0.297 85 R C -0.487 176.002 176.300 0.316 0.000 0.984 85 R CA -0.308 55.966 56.100 0.289 0.000 0.884 85 R CB 0.994 31.385 30.300 0.152 0.000 1.182 85 R HN 0.843 nan 8.270 nan 0.000 0.442 86 E N 2.523 122.858 120.200 0.225 0.000 2.417 86 E HA -0.016 4.336 4.350 0.004 0.000 0.261 86 E C -0.212 176.352 176.600 -0.060 0.000 1.000 86 E CA 0.247 56.574 56.400 -0.121 0.000 0.919 86 E CB 0.702 30.322 29.700 -0.134 0.000 0.955 86 E HN 0.649 nan 8.360 nan 0.000 0.455 87 T N 0.810 115.302 114.554 -0.103 0.000 2.802 87 T HA 0.146 4.499 4.350 0.004 0.000 0.305 87 T C 1.294 175.963 174.700 -0.052 0.000 1.053 87 T CA -0.348 61.723 62.100 -0.049 0.000 1.058 87 T CB 1.413 70.255 68.868 -0.043 0.000 0.988 87 T HN 0.489 nan 8.240 nan 0.000 0.539 88 G N 0.112 108.896 108.800 -0.026 0.000 2.484 88 G HA2 -0.072 3.890 3.960 0.004 0.000 0.218 88 G HA3 -0.072 3.890 3.960 0.004 0.000 0.218 88 G C 1.585 176.470 174.900 -0.025 0.000 1.130 88 G CA 0.584 45.672 45.100 -0.020 0.000 0.784 88 G HN 0.826 nan 8.290 nan 0.000 0.543 89 S N 0.195 115.877 115.700 -0.030 0.000 2.404 89 S HA 0.134 4.607 4.470 0.004 0.000 0.223 89 S C 1.471 176.048 174.600 -0.038 0.000 1.040 89 S CA 0.478 58.662 58.200 -0.027 0.000 0.957 89 S CB -0.390 62.796 63.200 -0.022 0.000 0.826 89 S HN 0.387 nan 8.310 nan 0.000 0.491 90 S N 2.160 117.822 115.700 -0.063 0.000 2.952 90 S HA -0.052 4.420 4.470 0.004 0.000 0.351 90 S C -0.328 174.240 174.600 -0.053 0.000 1.211 90 S CA 0.216 58.363 58.200 -0.089 0.000 1.002 90 S CB -0.243 62.849 63.200 -0.181 0.000 0.702 90 S HN 0.564 nan 8.310 nan 0.000 0.495 91 K N 3.550 123.931 120.400 -0.030 0.000 2.525 91 K HA 0.272 4.595 4.320 0.004 0.000 0.254 91 K C -1.357 175.273 176.600 0.051 0.000 0.934 91 K CA -0.907 55.390 56.287 0.016 0.000 0.802 91 K CB 1.039 33.542 32.500 0.006 0.000 1.295 91 K HN 0.687 nan 8.250 nan 0.000 0.433 92 Y N 5.257 125.540 120.300 -0.027 0.000 2.610 92 Y HA 0.093 4.643 4.550 -0.000 0.000 0.332 92 Y C -1.607 174.287 175.900 -0.010 0.000 1.201 92 Y CA -0.854 57.238 58.100 -0.013 0.000 1.465 92 Y CB 0.897 39.354 38.460 -0.004 0.000 1.283 92 Y HN 0.503 nan 8.280 nan 0.000 0.563 93 P HA 0.101 nan 4.420 nan 0.000 0.261 93 P C -1.228 175.929 177.300 -0.238 0.000 1.352 93 P CA 0.183 62.814 63.100 -0.781 0.000 0.891 93 P CB -0.100 30.978 31.700 -1.036 0.000 1.383 94 N N 0.316 118.940 118.700 -0.127 0.000 2.868 94 N HA 0.169 4.911 4.740 0.004 0.000 0.252 94 N C -0.530 174.957 175.510 -0.039 0.000 1.130 94 N CA -0.410 52.601 53.050 -0.065 0.000 1.026 94 N CB -0.066 38.384 38.487 -0.060 0.000 1.335 94 N HN 0.074 nan 8.380 nan 0.000 0.516 95 c N 2.188 120.783 118.600 -0.008 0.000 2.373 95 c HA 0.594 5.167 4.570 0.004 0.000 0.354 95 c C 0.945 174.945 174.090 -0.150 0.000 1.249 95 c CA -0.854 55.435 56.329 -0.067 0.000 1.784 95 c CB -1.345 41.222 42.510 0.094 0.000 2.408 95 c HN 0.617 nan 8.230 nan 0.000 0.542 96 A N 4.010 126.646 122.820 -0.307 0.000 2.318 96 A HA 0.831 5.154 4.320 0.004 0.000 0.324 96 A C -1.246 176.082 177.584 -0.427 0.000 1.170 96 A CA -0.286 51.619 52.037 -0.221 0.000 0.810 96 A CB 0.556 19.483 19.000 -0.123 0.000 1.198 96 A HN 0.804 nan 8.150 nan 0.000 0.484 97 Y N 1.015 121.345 120.300 0.049 0.000 2.512 97 Y HA 0.450 5.003 4.550 0.004 0.000 0.348 97 Y C 0.343 176.283 175.900 0.066 0.000 0.990 97 Y CA -0.820 57.317 58.100 0.063 0.000 1.033 97 Y CB 1.975 40.485 38.460 0.083 0.000 1.259 97 Y HN 0.489 nan 8.280 nan 0.000 0.461 98 K N 1.406 121.947 120.400 0.235 0.000 2.143 98 K HA 0.395 4.717 4.320 0.004 0.000 0.272 98 K C -0.352 176.359 176.600 0.185 0.000 1.001 98 K CA -0.265 56.118 56.287 0.160 0.000 0.915 98 K CB 1.702 34.271 32.500 0.115 0.000 1.047 98 K HN 0.784 nan 8.250 nan 0.000 0.458 99 T N 0.271 114.916 114.554 0.152 0.000 2.807 99 T HA 0.465 4.817 4.350 0.004 0.000 0.279 99 T C -0.844 173.912 174.700 0.093 0.000 0.993 99 T CA -0.412 61.778 62.100 0.151 0.000 0.970 99 T CB 0.884 69.867 68.868 0.192 0.000 0.950 99 T HN 0.375 nan 8.240 nan 0.000 0.441 100 T N 4.473 119.077 114.554 0.085 0.000 2.847 100 T HA 0.429 4.781 4.350 0.004 0.000 0.291 100 T C -0.788 173.931 174.700 0.032 0.000 0.998 100 T CA -0.611 61.520 62.100 0.052 0.000 0.967 100 T CB 1.569 70.470 68.868 0.055 0.000 0.954 100 T HN 0.721 nan 8.240 nan 0.000 0.441 101 Q N 2.371 122.170 119.800 -0.002 0.000 2.241 101 Q HA 0.776 5.118 4.340 0.004 0.000 0.254 101 Q C -1.000 174.993 176.000 -0.011 0.000 0.917 101 Q CA -0.358 55.427 55.803 -0.030 0.000 0.919 101 Q CB 1.126 29.809 28.738 -0.092 0.000 1.237 101 Q HN 0.910 nan 8.270 nan 0.000 0.434 102 A N 3.652 126.471 122.820 -0.002 0.000 2.601 102 A HA 0.649 4.971 4.320 0.004 0.000 0.291 102 A C -1.630 175.955 177.584 0.001 0.000 1.075 102 A CA -0.942 51.096 52.037 0.002 0.000 0.671 102 A CB 1.415 20.425 19.000 0.017 0.000 1.277 102 A HN 0.725 nan 8.150 nan 0.000 0.417 103 N N 1.071 119.766 118.700 -0.009 0.000 2.476 103 N HA 0.563 5.306 4.740 0.004 0.000 0.257 103 N C -0.987 174.499 175.510 -0.039 0.000 0.970 103 N CA -0.056 52.979 53.050 -0.025 0.000 0.938 103 N CB 1.421 39.887 38.487 -0.036 0.000 1.144 103 N HN 0.611 nan 8.380 nan 0.000 0.500 104 K N 0.364 120.737 120.400 -0.046 0.000 2.469 104 K HA 0.429 4.752 4.320 0.004 0.000 0.268 104 K C -0.818 175.722 176.600 -0.100 0.000 1.027 104 K CA -0.766 55.492 56.287 -0.049 0.000 0.893 104 K CB 1.900 34.417 32.500 0.028 0.000 1.460 104 K HN 0.385 nan 8.250 nan 0.000 0.449 105 H N 1.207 120.296 119.070 0.032 0.000 2.548 105 H HA 0.302 4.861 4.556 0.004 0.000 0.331 105 H C -0.186 175.156 175.328 0.023 0.000 1.093 105 H CA -0.289 55.778 56.048 0.032 0.000 1.367 105 H CB 0.865 30.649 29.762 0.036 0.000 1.455 105 H HN 0.477 nan 8.280 nan 0.000 0.519 106 I N 0.181 120.829 120.570 0.129 0.000 2.607 106 I HA 0.487 4.660 4.170 0.004 0.000 0.305 106 I C -0.782 175.376 176.117 0.068 0.000 0.995 106 I CA -1.044 60.301 61.300 0.075 0.000 1.148 106 I CB 1.492 39.525 38.000 0.055 0.000 1.323 106 I HN 0.235 nan 8.210 nan 0.000 0.461 107 I N 6.132 126.727 120.570 0.043 0.000 2.410 107 I HA 0.456 4.629 4.170 0.004 0.000 0.286 107 I C -0.168 175.963 176.117 0.023 0.000 1.009 107 I CA -0.558 60.759 61.300 0.029 0.000 1.111 107 I CB 1.821 39.827 38.000 0.009 0.000 1.262 107 I HN 0.571 nan 8.210 nan 0.000 0.443 108 V N 2.801 122.731 119.914 0.027 0.000 2.815 108 V HA 0.991 5.113 4.120 0.004 0.000 0.314 108 V C -0.061 176.044 176.094 0.017 0.000 1.064 108 V CA -0.825 61.474 62.300 -0.003 0.000 0.952 108 V CB 1.757 33.529 31.823 -0.085 0.000 1.020 108 V HN 0.752 nan 8.190 nan 0.000 0.439 109 A N 2.269 125.081 122.820 -0.014 0.000 2.292 109 A HA 0.748 5.070 4.320 0.004 0.000 0.319 109 A C -0.129 177.441 177.584 -0.024 0.000 1.206 109 A CA -0.355 51.688 52.037 0.010 0.000 0.835 109 A CB 0.408 19.409 19.000 0.002 0.000 1.164 109 A HN 1.124 nan 8.150 nan 0.000 0.505 110 c N 1.622 120.249 118.600 0.046 0.000 2.435 110 c HA 0.813 5.386 4.570 0.004 0.000 0.333 110 c C 0.330 174.415 174.090 -0.009 0.000 1.202 110 c CA -0.381 55.932 56.329 -0.026 0.000 1.830 110 c CB 0.826 43.301 42.510 -0.059 0.000 2.326 110 c HN 0.976 nan 8.230 nan 0.000 0.507 111 E N -0.309 119.860 120.200 -0.052 0.000 2.429 111 E HA 0.504 4.857 4.350 0.004 0.000 0.276 111 E C -0.201 176.372 176.600 -0.046 0.000 0.953 111 E CA -0.578 55.803 56.400 -0.032 0.000 0.787 111 E CB 1.728 31.414 29.700 -0.024 0.000 1.307 111 E HN 0.893 nan 8.360 nan 0.000 0.458 112 G N 1.426 110.208 108.800 -0.030 0.000 2.391 112 G HA2 0.055 4.017 3.960 0.004 0.000 0.234 112 G HA3 0.055 4.017 3.960 0.004 0.000 0.234 112 G C -0.245 174.636 174.900 -0.032 0.000 1.284 112 G CA 0.211 45.293 45.100 -0.030 0.000 0.873 112 G HN 0.498 nan 8.290 nan 0.000 0.549 113 N N 0.000 118.680 118.700 -0.034 0.000 1.763 113 N HA 0.000 4.742 4.740 0.004 0.000 0.220 113 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 113 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667