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 3di2_1_A DATA FIRST_RESID 8 DATA SEQUENCE DGKQYESVLM VSIDQLLDSM KEIGSNcLNN EFNFFKRHIc DANKEGMFLF DATA SEQUENCE RAARKLRQFL KMNSTGDFDL HLLKVSEGTT ILLNXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXQKKLND LcFLKRLLQE IKTcWNKILM GTKEH 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.350 176.300 0.083 0.000 2.045 8 D CA 0.000 54.044 54.000 0.073 0.000 0.868 8 D CB 0.000 40.851 40.800 0.085 0.000 0.688 9 G N 0.618 109.484 108.800 0.109 0.000 2.535 9 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 9 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 9 G C 1.616 176.566 174.900 0.082 0.000 1.122 9 G CA 1.216 46.392 45.100 0.127 0.000 0.769 9 G HN 0.629 nan 8.290 nan 0.000 0.549 10 K N 0.007 120.435 120.400 0.046 0.000 2.148 10 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 10 K C 2.262 178.843 176.600 -0.032 0.000 1.050 10 K CA 1.737 58.031 56.287 0.012 0.000 0.942 10 K CB -0.545 31.961 32.500 0.009 0.000 0.724 10 K HN 0.427 nan 8.250 nan 0.000 0.446 11 Q N -1.376 118.406 119.800 -0.030 0.000 2.084 11 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 11 Q C 2.035 177.943 176.000 -0.153 0.000 0.978 11 Q CA 2.125 57.886 55.803 -0.069 0.000 0.844 11 Q CB -0.395 28.319 28.738 -0.039 0.000 0.898 11 Q HN 0.814 nan 8.270 nan 0.000 0.426 12 Y N 0.641 120.743 120.300 -0.330 0.000 2.092 12 Y HA -0.203 4.347 4.550 -0.000 0.000 0.282 12 Y C 2.366 178.066 175.900 -0.334 0.000 1.126 12 Y CA 2.575 60.354 58.100 -0.535 0.000 1.111 12 Y CB -0.873 37.037 38.460 -0.917 0.000 0.987 12 Y HN 0.186 nan 8.280 nan 0.000 0.489 13 E N 0.132 120.108 120.200 -0.372 0.000 2.086 13 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 13 E C 2.242 178.633 176.600 -0.347 0.000 1.012 13 E CA 2.371 58.549 56.400 -0.370 0.000 0.812 13 E CB -1.364 28.299 29.700 -0.062 0.000 0.743 13 E HN 0.616 nan 8.360 nan 0.000 0.453 14 S N -1.319 114.242 115.700 -0.232 0.000 2.425 14 S HA 0.139 4.609 4.470 -0.000 0.000 0.225 14 S C 2.004 176.494 174.600 -0.182 0.000 1.024 14 S CA 0.978 59.074 58.200 -0.174 0.000 0.951 14 S CB 0.483 63.620 63.200 -0.105 0.000 0.796 14 S HN 0.396 nan 8.310 nan 0.000 0.498 15 V N 0.327 120.114 119.914 -0.212 0.000 2.950 15 V HA 0.242 4.362 4.120 -0.000 0.000 0.231 15 V C 1.854 177.817 176.094 -0.219 0.000 1.205 15 V CA 0.248 62.446 62.300 -0.171 0.000 1.239 15 V CB -0.463 31.291 31.823 -0.115 0.000 1.050 15 V HN 0.256 nan 8.190 nan 0.000 0.498 16 L N -0.268 120.784 121.223 -0.285 0.000 2.012 16 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 16 L C 2.468 179.099 176.870 -0.398 0.000 1.073 16 L CA 2.171 56.835 54.840 -0.293 0.000 0.748 16 L CB -0.196 41.688 42.059 -0.291 0.000 0.891 16 L HN 0.339 nan 8.230 nan 0.000 0.431 17 M N -1.458 117.702 119.600 -0.734 0.000 2.279 17 M HA -0.207 4.273 4.480 -0.000 0.000 0.264 17 M C 2.023 178.113 176.300 -0.350 0.000 1.062 17 M CA 1.315 56.210 55.300 -0.676 0.000 1.099 17 M CB 0.039 32.067 32.600 -0.953 0.000 1.394 17 M HN 0.138 nan 8.290 nan 0.000 0.426 18 V N -0.437 119.300 119.914 -0.295 0.000 2.332 18 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 18 V C 2.282 178.233 176.094 -0.238 0.000 1.055 18 V CA 2.150 64.324 62.300 -0.210 0.000 1.038 18 V CB -0.619 31.115 31.823 -0.150 0.000 0.651 18 V HN 0.500 nan 8.190 nan 0.000 0.450 19 S N -0.504 115.062 115.700 -0.223 0.000 2.371 19 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 19 S C 1.836 176.261 174.600 -0.291 0.000 1.029 19 S CA 1.225 59.247 58.200 -0.297 0.000 0.978 19 S CB -0.203 62.967 63.200 -0.051 0.000 0.833 19 S HN 0.516 nan 8.310 nan 0.000 0.466 20 I N 1.867 122.327 120.570 -0.184 0.000 2.163 20 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 20 I C 1.978 178.010 176.117 -0.141 0.000 1.085 20 I CA 1.211 62.436 61.300 -0.124 0.000 1.347 20 I CB -0.573 37.412 38.000 -0.025 0.000 1.044 20 I HN 0.176 nan 8.210 nan 0.000 0.408 21 D N 0.431 120.741 120.400 -0.151 0.000 2.144 21 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 21 D C 2.171 178.383 176.300 -0.147 0.000 0.984 21 D CA 1.239 55.164 54.000 -0.124 0.000 0.834 21 D CB -0.197 40.534 40.800 -0.115 0.000 0.955 21 D HN 0.316 nan 8.370 nan 0.000 0.465 22 Q N 0.191 119.844 119.800 -0.245 0.000 2.084 22 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 22 Q C 2.356 178.248 176.000 -0.181 0.000 0.978 22 Q CA 0.811 56.456 55.803 -0.263 0.000 0.844 22 Q CB -0.180 28.218 28.738 -0.567 0.000 0.898 22 Q HN 0.264 nan 8.270 nan 0.000 0.426 23 L N -0.377 120.705 121.223 -0.233 0.000 2.012 23 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 23 L C 2.208 179.060 176.870 -0.029 0.000 1.073 23 L CA 1.093 55.850 54.840 -0.139 0.000 0.748 23 L CB -0.423 41.491 42.059 -0.242 0.000 0.891 23 L HN 0.322 nan 8.230 nan 0.000 0.431 24 L N -0.597 120.592 121.223 -0.056 0.000 2.191 24 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 24 L C 1.867 178.738 176.870 0.002 0.000 1.103 24 L CA 1.022 55.850 54.840 -0.020 0.000 0.769 24 L CB -0.466 41.576 42.059 -0.029 0.000 0.908 24 L HN 0.277 nan 8.230 nan 0.000 0.438 25 D N -0.832 119.564 120.400 -0.007 0.000 2.224 25 D HA -0.117 4.522 4.640 -0.000 0.000 0.205 25 D C 2.179 178.500 176.300 0.035 0.000 0.965 25 D CA 1.170 55.174 54.000 0.006 0.000 0.852 25 D CB 0.151 40.945 40.800 -0.011 0.000 0.947 25 D HN 0.253 nan 8.370 nan 0.000 0.494 26 S N -1.002 114.741 115.700 0.073 0.000 2.603 26 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 26 S C 1.296 175.950 174.600 0.091 0.000 0.967 26 S CA 0.146 58.408 58.200 0.103 0.000 0.920 26 S CB -0.008 63.314 63.200 0.204 0.000 0.773 26 S HN 0.162 nan 8.310 nan 0.000 0.529 27 M N 1.301 120.949 119.600 0.080 0.000 2.603 27 M HA 0.135 4.615 4.480 -0.000 0.000 0.380 27 M C 1.311 177.636 176.300 0.041 0.000 1.158 27 M CA -0.159 55.181 55.300 0.066 0.000 0.921 27 M CB 0.933 33.584 32.600 0.085 0.000 1.417 27 M HN 0.393 nan 8.290 nan 0.000 0.523 28 K N -1.770 118.649 120.400 0.031 0.000 2.418 28 K HA 0.189 4.509 4.320 -0.000 0.000 0.195 28 K C 1.499 178.112 176.600 0.022 0.000 1.035 28 K CA 1.257 57.557 56.287 0.022 0.000 1.003 28 K CB -1.202 31.307 32.500 0.015 0.000 0.793 28 K HN 0.539 nan 8.250 nan 0.000 0.494 29 E N 1.104 121.318 120.200 0.023 0.000 2.112 29 E HA 0.263 4.613 4.350 -0.000 0.000 0.190 29 E C 1.486 178.101 176.600 0.026 0.000 0.979 29 E CA 1.087 57.499 56.400 0.021 0.000 0.814 29 E CB -0.889 28.821 29.700 0.017 0.000 0.762 29 E HN 0.908 nan 8.360 nan 0.000 0.460 30 I N -1.500 119.089 120.570 0.033 0.000 3.156 30 I HA 0.676 4.846 4.170 -0.000 0.000 0.306 30 I C 1.976 178.120 176.117 0.046 0.000 1.048 30 I CA 0.305 61.631 61.300 0.043 0.000 1.207 30 I CB 0.215 38.248 38.000 0.054 0.000 1.456 30 I HN 0.979 nan 8.210 nan 0.000 0.616 31 G N -0.100 108.735 108.800 0.058 0.000 3.102 31 G HA2 0.089 4.049 3.960 -0.000 0.000 0.200 31 G HA3 0.089 4.049 3.960 -0.000 0.000 0.200 31 G C 1.397 176.329 174.900 0.053 0.000 1.685 31 G CA 0.789 45.925 45.100 0.060 0.000 1.299 31 G HN 2.470 nan 8.290 nan 0.000 0.576 32 S N 0.777 116.500 115.700 0.038 0.000 3.077 32 S HA 0.430 4.900 4.470 -0.000 0.000 0.244 32 S C 1.192 175.811 174.600 0.031 0.000 1.013 32 S CA 1.530 59.748 58.200 0.030 0.000 1.121 32 S CB -0.436 62.777 63.200 0.022 0.000 0.847 32 S HN 0.452 nan 8.310 nan 0.000 0.514 33 N N -0.874 117.850 118.700 0.041 0.000 1.941 33 N HA 0.104 4.844 4.740 -0.000 0.000 0.229 33 N C -0.399 175.138 175.510 0.045 0.000 1.397 33 N CA 0.080 53.153 53.050 0.038 0.000 0.824 33 N CB 0.393 38.902 38.487 0.037 0.000 1.083 33 N HN 0.602 nan 8.380 nan 0.000 0.488 34 c N 1.182 119.819 118.600 0.062 0.000 2.364 34 c HA 0.707 5.277 4.570 -0.000 0.000 0.356 34 c C 1.279 175.392 174.090 0.038 0.000 1.201 34 c CA -1.622 54.749 56.329 0.070 0.000 2.227 34 c CB -0.118 42.470 42.510 0.129 0.000 2.387 34 c HN 0.178 nan 8.230 nan 0.000 0.546 35 L N 1.377 122.606 121.223 0.011 0.000 2.791 35 L HA 0.147 4.487 4.340 -0.000 0.000 0.276 35 L C 1.155 177.975 176.870 -0.082 0.000 1.136 35 L CA 0.306 55.126 54.840 -0.034 0.000 1.008 35 L CB -2.300 39.729 42.059 -0.050 0.000 1.348 35 L HN 0.914 nan 8.230 nan 0.000 0.476 36 N N 1.021 119.693 118.700 -0.048 0.000 2.381 36 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 36 N C 0.866 176.307 175.510 -0.115 0.000 1.025 36 N CA 1.193 54.216 53.050 -0.046 0.000 0.888 36 N CB -0.049 38.438 38.487 -0.001 0.000 0.965 36 N HN 0.982 nan 8.380 nan 0.000 0.438 37 N N 1.736 120.362 118.700 -0.123 0.000 2.090 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.287 37 N C -0.010 175.391 175.510 -0.181 0.000 1.383 37 N CA 0.115 53.096 53.050 -0.114 0.000 0.899 37 N CB -0.732 37.694 38.487 -0.102 0.000 1.251 37 N HN 0.322 nan 8.380 nan 0.000 0.492 38 E N 0.537 120.715 120.200 -0.037 0.000 2.812 38 E HA -0.117 4.233 4.350 -0.000 0.000 0.276 38 E C -0.284 176.414 176.600 0.163 0.000 0.946 38 E CA 0.174 56.654 56.400 0.133 0.000 0.971 38 E CB 0.161 29.984 29.700 0.205 0.000 0.960 38 E HN 0.611 nan 8.360 nan 0.000 0.479 39 F N 2.463 122.701 119.950 0.479 0.000 2.378 39 F HA 0.137 4.664 4.527 -0.000 0.000 0.319 39 F C 1.711 177.747 175.800 0.394 0.000 1.155 39 F CA -0.698 57.564 58.000 0.437 0.000 1.157 39 F CB 0.285 39.642 39.000 0.595 0.000 1.252 39 F HN 0.445 nan 8.300 nan 0.000 0.550 40 N N 0.580 119.542 118.700 0.437 0.000 2.272 40 N HA -0.234 4.505 4.740 -0.000 0.000 0.185 40 N C 1.844 177.533 175.510 0.299 0.000 1.014 40 N CA 1.058 54.282 53.050 0.290 0.000 0.870 40 N CB -0.537 38.065 38.487 0.191 0.000 0.975 40 N HN 0.624 nan 8.380 nan 0.000 0.433 41 F N 1.336 121.409 119.950 0.205 0.000 2.091 41 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 41 F C 1.687 177.546 175.800 0.098 0.000 1.103 41 F CA 1.513 59.573 58.000 0.099 0.000 1.228 41 F CB -0.494 38.456 39.000 -0.084 0.000 0.984 41 F HN -0.103 nan 8.300 nan 0.000 0.477 42 F N 0.235 120.431 119.950 0.410 0.000 2.558 42 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 42 F C 2.101 177.958 175.800 0.094 0.000 1.119 42 F CA 0.514 58.649 58.000 0.224 0.000 1.451 42 F CB -0.455 38.742 39.000 0.328 0.000 1.091 42 F HN -0.144 nan 8.300 nan 0.000 0.563 43 K N 0.468 121.016 120.400 0.246 0.000 2.116 43 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 43 K C 2.593 179.190 176.600 -0.005 0.000 1.052 43 K CA 1.167 57.526 56.287 0.120 0.000 0.952 43 K CB -0.468 32.103 32.500 0.118 0.000 0.729 43 K HN 0.287 nan 8.250 nan 0.000 0.446 44 R N 1.558 122.006 120.500 -0.087 0.000 2.127 44 R HA -0.007 4.333 4.340 -0.000 0.000 0.217 44 R C 0.219 176.180 176.300 -0.565 0.000 1.074 44 R CA 1.108 57.012 56.100 -0.326 0.000 0.991 44 R CB -0.825 29.236 30.300 -0.398 0.000 0.895 44 R HN 0.382 nan 8.270 nan 0.000 0.450 45 H N -1.152 117.799 119.070 -0.198 0.000 2.587 45 H HA 0.609 5.165 4.556 -0.000 0.000 0.325 45 H C -1.189 174.105 175.328 -0.057 0.000 1.012 45 H CA -0.796 55.157 56.048 -0.159 0.000 1.213 45 H CB 1.270 30.809 29.762 -0.371 0.000 1.431 45 H HN 0.232 nan 8.280 nan 0.000 0.492 46 I N 1.184 121.759 120.570 0.009 0.000 2.603 46 I HA 0.134 4.304 4.170 -0.000 0.000 0.300 46 I C 0.052 176.001 176.117 -0.281 0.000 1.017 46 I CA -0.683 60.509 61.300 -0.180 0.000 1.098 46 I CB 1.825 39.758 38.000 -0.112 0.000 1.279 46 I HN 0.662 nan 8.210 nan 0.000 0.437 47 c N 4.519 122.774 118.600 -0.575 0.000 3.057 47 c HA 0.285 4.855 4.570 -0.000 0.000 0.563 47 c C 0.119 174.093 174.090 -0.194 0.000 1.129 47 c CA -0.505 55.582 56.329 -0.403 0.000 1.284 47 c CB -2.368 39.818 42.510 -0.541 0.000 1.532 47 c HN 0.597 nan 8.230 nan 0.000 0.631 48 D N 2.158 122.488 120.400 -0.116 0.000 2.372 48 D HA 0.350 4.990 4.640 -0.000 0.000 0.243 48 D C 0.572 176.838 176.300 -0.057 0.000 1.121 48 D CA 0.564 54.517 54.000 -0.078 0.000 0.898 48 D CB 1.425 42.192 40.800 -0.055 0.000 1.202 48 D HN 0.723 nan 8.370 nan 0.000 0.428 49 A N 2.946 125.736 122.820 -0.050 0.000 2.608 49 A HA -0.161 4.159 4.320 -0.000 0.000 0.246 49 A C 0.813 178.378 177.584 -0.033 0.000 0.998 49 A CA 0.383 52.397 52.037 -0.039 0.000 0.796 49 A CB -0.609 18.372 19.000 -0.032 0.000 0.895 49 A HN 0.752 nan 8.150 nan 0.000 0.508 50 N N -0.213 118.467 118.700 -0.033 0.000 2.669 50 N HA -0.177 4.562 4.740 -0.000 0.000 0.266 50 N C 0.297 175.792 175.510 -0.025 0.000 1.024 50 N CA 2.369 55.402 53.050 -0.028 0.000 0.766 50 N CB -0.835 37.638 38.487 -0.022 0.000 0.898 50 N HN 1.497 nan 8.380 nan 0.000 0.548 51 K N -0.785 119.601 120.400 -0.025 0.000 2.668 51 K HA 0.113 4.433 4.320 -0.000 0.000 0.142 51 K C 0.930 177.535 176.600 0.009 0.000 1.271 51 K CA 0.580 56.862 56.287 -0.009 0.000 1.123 51 K CB -0.876 31.622 32.500 -0.004 0.000 1.100 51 K HN 0.372 nan 8.250 nan 0.000 0.438 52 E N -0.090 120.098 120.200 -0.020 0.000 2.150 52 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 52 E C 2.249 178.837 176.600 -0.019 0.000 0.985 52 E CA 1.461 57.848 56.400 -0.022 0.000 0.814 52 E CB -0.093 29.552 29.700 -0.092 0.000 0.752 52 E HN 0.549 nan 8.360 nan 0.000 0.466 53 G N 1.058 109.825 108.800 -0.055 0.000 2.446 53 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.217 53 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.217 53 G C 1.926 176.831 174.900 0.008 0.000 1.168 53 G CA 2.236 47.296 45.100 -0.066 0.000 0.771 53 G HN 0.380 nan 8.290 nan 0.000 0.551 54 M N 0.175 119.794 119.600 0.032 0.000 2.149 54 M HA 0.204 4.684 4.480 -0.000 0.000 0.261 54 M C 2.459 178.861 176.300 0.170 0.000 1.064 54 M CA 2.184 57.531 55.300 0.078 0.000 1.102 54 M CB -1.503 31.139 32.600 0.070 0.000 1.369 54 M HN 0.372 nan 8.290 nan 0.000 0.408 55 F N 0.107 120.072 119.950 0.026 0.000 2.128 55 F HA -0.015 4.512 4.527 -0.000 0.000 0.295 55 F C 1.985 177.806 175.800 0.034 0.000 1.100 55 F CA 1.879 59.896 58.000 0.028 0.000 1.260 55 F CB -0.119 38.880 39.000 -0.002 0.000 1.009 55 F HN 0.248 nan 8.300 nan 0.000 0.476 56 L N -0.689 120.477 121.223 -0.095 0.000 2.046 56 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 56 L C 2.405 179.192 176.870 -0.139 0.000 1.077 56 L CA 1.528 56.236 54.840 -0.219 0.000 0.747 56 L CB -0.904 40.967 42.059 -0.313 0.000 0.896 56 L HN 0.279 nan 8.230 nan 0.000 0.432 57 F N 1.053 120.901 119.950 -0.170 0.000 2.046 57 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 57 F C 2.748 178.468 175.800 -0.134 0.000 1.123 57 F CA 1.719 59.653 58.000 -0.110 0.000 1.199 57 F CB -0.156 38.800 39.000 -0.074 0.000 0.972 57 F HN -0.166 nan 8.300 nan 0.000 0.474 58 R N 0.301 120.717 120.500 -0.139 0.000 2.083 58 R HA -0.151 4.188 4.340 -0.000 0.000 0.237 58 R C 2.498 178.633 176.300 -0.275 0.000 1.137 58 R CA 1.404 57.354 56.100 -0.249 0.000 0.951 58 R CB -0.952 29.242 30.300 -0.175 0.000 0.851 58 R HN 0.457 nan 8.270 nan 0.000 0.434 59 A N 1.025 123.623 122.820 -0.371 0.000 1.940 59 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 59 A C 2.343 179.762 177.584 -0.276 0.000 1.176 59 A CA 1.801 53.614 52.037 -0.373 0.000 0.631 59 A CB -0.722 17.924 19.000 -0.591 0.000 0.814 59 A HN 0.427 nan 8.150 nan 0.000 0.446 60 A N -0.707 121.965 122.820 -0.246 0.000 1.930 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 60 A C 2.255 179.717 177.584 -0.204 0.000 1.175 60 A CA 1.596 53.530 52.037 -0.173 0.000 0.627 60 A CB -0.440 18.486 19.000 -0.124 0.000 0.815 60 A HN 0.532 nan 8.150 nan 0.000 0.443 61 R N -0.650 119.664 120.500 -0.311 0.000 2.075 61 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 61 R C 2.172 178.366 176.300 -0.177 0.000 1.126 61 R CA 1.710 57.639 56.100 -0.285 0.000 0.963 61 R CB -0.156 29.888 30.300 -0.426 0.000 0.858 61 R HN 0.346 nan 8.270 nan 0.000 0.435 62 K N 0.751 121.035 120.400 -0.192 0.000 2.097 62 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 62 K C 1.912 178.524 176.600 0.019 0.000 1.049 62 K CA 1.135 57.340 56.287 -0.137 0.000 0.933 62 K CB -0.332 31.969 32.500 -0.332 0.000 0.717 62 K HN 0.157 nan 8.250 nan 0.000 0.442 63 L N 0.484 121.683 121.223 -0.040 0.000 2.013 63 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 63 L C 2.336 179.290 176.870 0.140 0.000 1.073 63 L CA 1.707 56.561 54.840 0.023 0.000 0.753 63 L CB -0.358 41.652 42.059 -0.081 0.000 0.890 63 L HN 0.243 nan 8.230 nan 0.000 0.432 64 R N -0.370 120.156 120.500 0.043 0.000 2.139 64 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 64 R C 1.994 178.332 176.300 0.063 0.000 1.145 64 R CA 1.307 57.429 56.100 0.037 0.000 0.976 64 R CB -0.535 29.754 30.300 -0.017 0.000 0.866 64 R HN 0.540 nan 8.270 nan 0.000 0.449 65 Q N -0.273 119.559 119.800 0.054 0.000 2.576 65 Q HA -0.108 4.232 4.340 -0.000 0.000 0.218 65 Q C 0.488 176.379 176.000 -0.182 0.000 0.983 65 Q CA 0.877 56.635 55.803 -0.075 0.000 0.920 65 Q CB 0.055 28.698 28.738 -0.159 0.000 0.973 65 Q HN 0.327 nan 8.270 nan 0.000 0.528 66 F N -0.638 119.309 119.950 -0.005 0.000 2.653 66 F HA 0.198 4.725 4.527 -0.000 0.000 0.304 66 F C 0.216 176.052 175.800 0.060 0.000 1.092 66 F CA -0.198 57.827 58.000 0.041 0.000 1.279 66 F CB 0.555 39.594 39.000 0.066 0.000 1.044 66 F HN -0.104 nan 8.300 nan 0.000 0.564 67 L N 0.911 122.223 121.223 0.149 0.000 2.319 67 L HA 0.225 4.565 4.340 -0.000 0.000 0.280 67 L C 0.496 177.405 176.870 0.066 0.000 1.099 67 L CA -0.330 54.574 54.840 0.106 0.000 0.828 67 L CB 0.560 42.655 42.059 0.060 0.000 1.150 67 L HN -0.242 nan 8.230 nan 0.000 0.442 68 K N 1.650 122.097 120.400 0.078 0.000 2.090 68 K HA 0.468 4.788 4.320 -0.000 0.000 0.250 68 K C 1.164 177.782 176.600 0.030 0.000 1.004 68 K CA 0.225 56.539 56.287 0.045 0.000 0.919 68 K CB 1.417 33.948 32.500 0.052 0.000 1.045 68 K HN 0.652 nan 8.250 nan 0.000 0.471 69 M N 0.839 120.449 119.600 0.016 0.000 2.082 69 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 69 M C 1.817 178.124 176.300 0.013 0.000 1.071 69 M CA 3.050 58.356 55.300 0.010 0.000 1.103 69 M CB -2.406 30.196 32.600 0.003 0.000 1.307 69 M HN 0.917 nan 8.290 nan 0.000 0.409 70 N N 1.771 120.480 118.700 0.015 0.000 3.127 70 N HA 0.335 5.075 4.740 -0.000 0.000 0.317 70 N C 0.525 176.050 175.510 0.024 0.000 1.242 70 N CA 0.466 53.526 53.050 0.016 0.000 1.203 70 N CB -1.208 37.288 38.487 0.014 0.000 1.462 70 N HN 0.730 nan 8.380 nan 0.000 0.546 71 S N 0.791 116.505 115.700 0.023 0.000 3.797 71 S HA 0.257 4.727 4.470 -0.000 0.000 0.187 71 S C 0.971 175.581 174.600 0.017 0.000 1.165 71 S CA 0.751 58.967 58.200 0.027 0.000 1.013 71 S CB -0.924 62.287 63.200 0.018 0.000 1.456 71 S HN 0.932 nan 8.310 nan 0.000 0.442 72 T N 0.632 115.199 114.554 0.021 0.000 2.963 72 T HA 0.645 4.995 4.350 -0.000 0.000 0.328 72 T C 0.031 174.743 174.700 0.020 0.000 1.048 72 T CA -0.443 61.663 62.100 0.010 0.000 1.033 72 T CB 0.915 69.786 68.868 0.005 0.000 1.010 72 T HN 0.456 nan 8.240 nan 0.000 0.469 73 G N 1.572 110.383 108.800 0.019 0.000 2.380 73 G HA2 0.419 4.379 3.960 -0.000 0.000 0.305 73 G HA3 0.419 4.379 3.960 -0.000 0.000 0.305 73 G C 0.058 174.976 174.900 0.030 0.000 1.672 73 G CA -0.412 44.711 45.100 0.039 0.000 0.904 73 G HN 0.310 nan 8.290 nan 0.000 0.686 74 D N 0.443 120.851 120.400 0.014 0.000 2.192 74 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 74 D C 1.993 178.295 176.300 0.002 0.000 1.007 74 D CA 1.905 55.871 54.000 -0.056 0.000 0.859 74 D CB 0.017 40.837 40.800 0.034 0.000 0.936 74 D HN 0.323 nan 8.370 nan 0.000 0.447 75 F N 1.736 121.698 119.950 0.019 0.000 2.025 75 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 75 F C 1.987 177.818 175.800 0.051 0.000 1.132 75 F CA 2.122 60.165 58.000 0.072 0.000 1.191 75 F CB -0.382 38.651 39.000 0.056 0.000 0.963 75 F HN -0.107 nan 8.300 nan 0.000 0.481 76 D N 0.132 120.634 120.400 0.169 0.000 2.178 76 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 76 D C 2.374 178.651 176.300 -0.038 0.000 0.980 76 D CA 1.306 55.341 54.000 0.058 0.000 0.842 76 D CB -0.339 40.522 40.800 0.102 0.000 0.948 76 D HN 0.309 nan 8.370 nan 0.000 0.472 77 L N 0.194 121.373 121.223 -0.073 0.000 2.046 77 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 77 L C 2.344 179.131 176.870 -0.139 0.000 1.077 77 L CA 1.062 55.825 54.840 -0.128 0.000 0.747 77 L CB -0.401 41.540 42.059 -0.196 0.000 0.896 77 L HN 0.254 nan 8.230 nan 0.000 0.432 78 H N -0.100 118.902 119.070 -0.114 0.000 2.353 78 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 78 H C 2.376 177.595 175.328 -0.182 0.000 1.090 78 H CA 1.291 57.248 56.048 -0.152 0.000 1.327 78 H CB -0.194 29.453 29.762 -0.191 0.000 1.383 78 H HN 0.285 nan 8.280 nan 0.000 0.508 79 L N 0.009 121.159 121.223 -0.122 0.000 2.017 79 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 79 L C 2.683 179.514 176.870 -0.065 0.000 1.073 79 L CA 0.838 55.592 54.840 -0.143 0.000 0.745 79 L CB -0.475 41.483 42.059 -0.167 0.000 0.894 79 L HN 0.167 nan 8.230 nan 0.000 0.432 80 L N -0.418 120.778 121.223 -0.046 0.000 2.017 80 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 80 L C 2.725 179.584 176.870 -0.018 0.000 1.073 80 L CA 1.483 56.307 54.840 -0.027 0.000 0.745 80 L CB -0.415 41.629 42.059 -0.025 0.000 0.894 80 L HN 0.227 nan 8.230 nan 0.000 0.432 81 K N -0.607 119.784 120.400 -0.016 0.000 2.032 81 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 81 K C 2.009 178.612 176.600 0.004 0.000 1.048 81 K CA 1.376 57.662 56.287 -0.002 0.000 0.927 81 K CB -0.407 32.101 32.500 0.014 0.000 0.712 81 K HN 0.115 nan 8.250 nan 0.000 0.441 82 V N 1.817 121.730 119.914 -0.001 0.000 2.287 82 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 82 V C 2.607 178.728 176.094 0.046 0.000 1.053 82 V CA 2.407 64.715 62.300 0.014 0.000 1.027 82 V CB -0.548 31.270 31.823 -0.008 0.000 0.646 82 V HN 0.483 nan 8.190 nan 0.000 0.447 83 S N -0.818 114.891 115.700 0.014 0.000 2.388 83 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 83 S C 1.826 176.440 174.600 0.023 0.000 1.034 83 S CA 0.982 59.189 58.200 0.013 0.000 0.963 83 S CB -0.422 62.758 63.200 -0.033 0.000 0.827 83 S HN 0.646 nan 8.310 nan 0.000 0.481 84 E N 1.381 121.589 120.200 0.013 0.000 2.153 84 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 84 E C 2.119 178.745 176.600 0.045 0.000 0.988 84 E CA 0.906 57.318 56.400 0.021 0.000 0.811 84 E CB -0.493 29.212 29.700 0.010 0.000 0.746 84 E HN 0.737 nan 8.360 nan 0.000 0.466 85 G N 0.448 109.277 108.800 0.049 0.000 2.404 85 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 85 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 85 G C 1.629 176.608 174.900 0.132 0.000 1.189 85 G CA 1.046 46.184 45.100 0.063 0.000 0.789 85 G HN 0.161 nan 8.290 nan 0.000 0.533 86 T N 1.201 115.870 114.554 0.193 0.000 2.699 86 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 86 T C 2.611 177.478 174.700 0.278 0.000 1.036 86 T CA 1.894 64.215 62.100 0.369 0.000 1.147 86 T CB -0.570 68.525 68.868 0.380 0.000 0.862 86 T HN 0.287 nan 8.240 nan 0.000 0.446 87 T N 2.539 117.194 114.554 0.168 0.000 2.622 87 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 87 T C 1.900 176.691 174.700 0.150 0.000 1.047 87 T CA 0.955 63.146 62.100 0.152 0.000 1.159 87 T CB -0.373 68.551 68.868 0.093 0.000 0.863 87 T HN 0.205 nan 8.240 nan 0.000 0.422 88 I N 0.867 121.509 120.570 0.120 0.000 2.502 88 I HA -0.097 4.073 4.170 -0.000 0.000 0.258 88 I C 1.820 178.009 176.117 0.119 0.000 1.172 88 I CA 1.210 62.570 61.300 0.101 0.000 1.430 88 I CB -1.065 36.978 38.000 0.073 0.000 1.086 88 I HN 0.237 nan 8.210 nan 0.000 0.440 89 L N -0.755 120.571 121.223 0.172 0.000 2.558 89 L HA 0.028 4.368 4.340 -0.000 0.000 0.225 89 L C 2.031 179.018 176.870 0.195 0.000 1.128 89 L CA 0.856 55.818 54.840 0.203 0.000 0.868 89 L CB -0.327 41.918 42.059 0.309 0.000 1.006 89 L HN 0.117 nan 8.230 nan 0.000 0.454 90 L N -1.696 119.627 121.223 0.166 0.000 2.630 90 L HA 0.374 4.714 4.340 -0.000 0.000 0.180 90 L C 1.011 177.924 176.870 0.072 0.000 1.221 90 L CA 0.572 55.478 54.840 0.111 0.000 0.853 90 L CB -0.642 41.481 42.059 0.108 0.000 1.172 90 L HN 0.197 nan 8.230 nan 0.000 0.508 123 K N 1.155 121.503 120.400 -0.087 0.000 2.098 123 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 123 K C -0.720 175.792 176.600 -0.147 0.000 0.999 123 K CA -0.253 55.971 56.287 -0.104 0.000 0.924 123 K CB 1.288 33.723 32.500 -0.109 0.000 1.028 123 K HN 0.135 nan 8.250 nan 0.000 0.466 124 K N 2.341 122.650 120.400 -0.151 0.000 2.110 124 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 124 K C -0.370 176.056 176.600 -0.290 0.000 0.975 124 K CA -0.602 55.564 56.287 -0.201 0.000 0.895 124 K CB 0.726 33.145 32.500 -0.135 0.000 1.060 124 K HN 0.485 nan 8.250 nan 0.000 0.448 125 L N 1.622 122.548 121.223 -0.496 0.000 2.341 125 L HA 0.512 4.852 4.340 -0.000 0.000 0.267 125 L C 0.300 176.860 176.870 -0.518 0.000 1.009 125 L CA -0.685 53.774 54.840 -0.634 0.000 0.819 125 L CB 2.111 43.480 42.059 -1.151 0.000 1.323 125 L HN 0.701 nan 8.230 nan 0.000 0.425 126 N N -1.323 117.249 118.700 -0.214 0.000 2.211 126 N HA 0.027 4.767 4.740 -0.000 0.000 0.216 126 N C -0.595 175.019 175.510 0.174 0.000 1.240 126 N CA -0.383 52.672 53.050 0.009 0.000 0.895 126 N CB 0.362 38.850 38.487 0.002 0.000 1.102 126 N HN 0.509 nan 8.380 nan 0.000 0.498 127 D N 1.191 121.712 120.400 0.202 0.000 2.363 127 D HA 0.056 4.696 4.640 -0.000 0.000 0.263 127 D C 0.950 177.488 176.300 0.397 0.000 1.258 127 D CA 0.189 54.358 54.000 0.280 0.000 0.907 127 D CB 0.546 41.515 40.800 0.283 0.000 1.107 127 D HN 0.123 nan 8.370 nan 0.000 0.495 128 L N 3.052 124.442 121.223 0.278 0.000 2.376 128 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 128 L C 2.186 179.160 176.870 0.172 0.000 1.133 128 L CA 0.130 55.102 54.840 0.219 0.000 0.816 128 L CB -0.150 42.000 42.059 0.153 0.000 0.933 128 L HN 0.569 nan 8.230 nan 0.000 0.449 129 c N -0.597 118.141 118.600 0.231 0.000 2.446 129 c HA -0.199 4.371 4.570 -0.000 0.000 0.277 129 c C 2.660 176.882 174.090 0.220 0.000 1.275 129 c CA 0.499 56.981 56.329 0.255 0.000 1.727 129 c CB -0.751 41.982 42.510 0.372 0.000 2.010 129 c HN 0.555 nan 8.230 nan 0.000 0.486 130 F N 1.185 121.140 119.950 0.009 0.000 2.146 130 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 130 F C 2.033 177.710 175.800 -0.205 0.000 1.096 130 F CA 1.325 59.106 58.000 -0.365 0.000 1.275 130 F CB -0.490 38.207 39.000 -0.505 0.000 1.008 130 F HN 0.118 nan 8.300 nan 0.000 0.480 131 L N 1.087 122.183 121.223 -0.212 0.000 2.017 131 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 131 L C 2.496 179.154 176.870 -0.353 0.000 1.073 131 L CA 2.242 56.725 54.840 -0.595 0.000 0.745 131 L CB -1.047 40.569 42.059 -0.738 0.000 0.894 131 L HN 0.202 nan 8.230 nan 0.000 0.432 132 K N -0.604 119.699 120.400 -0.161 0.000 2.044 132 K HA -0.297 4.023 4.320 -0.000 0.000 0.210 132 K C 2.394 178.924 176.600 -0.115 0.000 1.049 132 K CA 1.922 58.154 56.287 -0.091 0.000 0.927 132 K CB -0.224 32.272 32.500 -0.008 0.000 0.713 132 K HN 0.202 nan 8.250 nan 0.000 0.443 133 R N 0.549 120.964 120.500 -0.142 0.000 2.115 133 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 133 R C 2.145 178.338 176.300 -0.180 0.000 1.111 133 R CA 1.065 57.056 56.100 -0.181 0.000 0.976 133 R CB -0.559 29.626 30.300 -0.192 0.000 0.870 133 R HN 0.311 nan 8.270 nan 0.000 0.445 134 L N 0.145 121.224 121.223 -0.242 0.000 2.027 134 L HA -0.031 4.309 4.340 -0.000 0.000 0.206 134 L C 1.874 178.710 176.870 -0.056 0.000 1.074 134 L CA 1.710 56.455 54.840 -0.159 0.000 0.745 134 L CB -0.480 41.231 42.059 -0.580 0.000 0.898 134 L HN 0.289 nan 8.230 nan 0.000 0.433 135 L N -1.095 120.055 121.223 -0.121 0.000 2.046 135 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 135 L C 2.641 179.528 176.870 0.030 0.000 1.077 135 L CA 1.331 56.142 54.840 -0.048 0.000 0.747 135 L CB -0.572 41.433 42.059 -0.090 0.000 0.896 135 L HN 0.399 nan 8.230 nan 0.000 0.432 136 Q N -0.357 119.444 119.800 0.001 0.000 2.061 136 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 136 Q C 2.122 178.162 176.000 0.065 0.000 0.984 136 Q CA 1.302 57.117 55.803 0.019 0.000 0.846 136 Q CB -0.097 28.624 28.738 -0.028 0.000 0.902 136 Q HN 0.428 nan 8.270 nan 0.000 0.421 137 E N 0.650 120.909 120.200 0.098 0.000 2.150 137 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 137 E C 1.992 178.787 176.600 0.325 0.000 0.985 137 E CA 0.730 57.247 56.400 0.195 0.000 0.814 137 E CB -0.117 29.818 29.700 0.391 0.000 0.752 137 E HN 0.450 nan 8.360 nan 0.000 0.466 138 I N 0.901 121.662 120.570 0.318 0.000 2.252 138 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 138 I C 2.375 178.689 176.117 0.328 0.000 1.102 138 I CA 1.079 62.571 61.300 0.319 0.000 1.385 138 I CB -0.216 37.927 38.000 0.238 0.000 1.064 138 I HN 0.049 nan 8.210 nan 0.000 0.414 139 K N 0.289 120.854 120.400 0.275 0.000 2.026 139 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 139 K C 2.142 178.858 176.600 0.194 0.000 1.048 139 K CA 1.909 58.367 56.287 0.284 0.000 0.929 139 K CB -0.308 32.316 32.500 0.207 0.000 0.713 139 K HN 0.251 nan 8.250 nan 0.000 0.439 140 T N 0.744 115.373 114.554 0.126 0.000 2.720 140 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 140 T C 1.995 176.713 174.700 0.029 0.000 1.037 140 T CA 1.264 63.400 62.100 0.060 0.000 1.144 140 T CB -0.400 68.478 68.868 0.016 0.000 0.864 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 c N -0.297 118.323 118.600 0.034 0.000 2.446 141 c HA -0.038 4.532 4.570 -0.000 0.000 0.277 141 c C 2.373 176.395 174.090 -0.113 0.000 1.275 141 c CA 0.161 56.463 56.329 -0.045 0.000 1.727 141 c CB -1.552 40.994 42.510 0.060 0.000 2.010 141 c HN 0.768 nan 8.230 nan 0.000 0.486 142 W N 0.870 122.089 121.300 -0.136 0.000 2.374 142 W HA -0.082 4.578 4.660 -0.000 0.000 0.288 142 W C 2.354 178.697 176.519 -0.293 0.000 1.218 142 W CA 1.515 58.642 57.345 -0.363 0.000 1.245 142 W CB -0.438 28.469 29.460 -0.921 0.000 1.126 142 W HN 0.381 nan 8.180 nan 0.000 0.545 143 N N 0.015 118.747 118.700 0.053 0.000 2.188 143 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 143 N C 1.536 177.064 175.510 0.030 0.000 1.018 143 N CA 1.442 54.524 53.050 0.054 0.000 0.858 143 N CB -0.154 38.371 38.487 0.062 0.000 0.989 143 N HN 0.050 nan 8.380 nan 0.000 0.426 144 K N 0.252 120.651 120.400 -0.001 0.000 2.025 144 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 144 K C 1.880 178.473 176.600 -0.012 0.000 1.049 144 K CA 0.920 57.197 56.287 -0.016 0.000 0.933 144 K CB -0.189 32.284 32.500 -0.045 0.000 0.714 144 K HN 0.194 nan 8.250 nan 0.000 0.438 145 I N 1.445 121.997 120.570 -0.030 0.000 2.264 145 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 145 I C 2.160 178.306 176.117 0.048 0.000 1.111 145 I CA 1.188 62.478 61.300 -0.015 0.000 1.382 145 I CB -0.217 37.742 38.000 -0.070 0.000 1.060 145 I HN 0.160 nan 8.210 nan 0.000 0.418 146 L N 0.096 121.365 121.223 0.077 0.000 1.971 146 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 146 L C 2.393 179.298 176.870 0.058 0.000 1.083 146 L CA 1.231 56.125 54.840 0.090 0.000 0.753 146 L CB -0.741 41.383 42.059 0.108 0.000 0.893 146 L HN 0.307 nan 8.230 nan 0.000 0.436 147 M N 0.010 119.638 119.600 0.047 0.000 2.826 147 M HA 0.077 4.557 4.480 -0.000 0.000 0.217 147 M C 0.886 177.199 176.300 0.022 0.000 1.049 147 M CA 1.196 56.516 55.300 0.033 0.000 1.052 147 M CB -0.675 31.942 32.600 0.028 0.000 1.709 147 M HN 0.185 nan 8.290 nan 0.000 0.529 148 G N -0.343 108.470 108.800 0.022 0.000 3.342 148 G HA2 0.083 4.043 3.960 -0.000 0.000 0.252 148 G HA3 0.083 4.043 3.960 -0.000 0.000 0.252 148 G C 1.039 175.948 174.900 0.016 0.000 1.011 148 G CA 0.443 45.551 45.100 0.012 0.000 0.869 148 G HN 0.537 nan 8.290 nan 0.000 0.514 149 T N -2.339 112.231 114.554 0.026 0.000 3.037 149 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 149 T C 1.989 176.704 174.700 0.025 0.000 1.073 149 T CA 1.163 63.280 62.100 0.028 0.000 1.091 149 T CB 0.166 69.058 68.868 0.041 0.000 0.935 149 T HN 0.230 nan 8.240 nan 0.000 0.488 150 K N 1.340 121.755 120.400 0.025 0.000 2.632 150 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 150 K C 1.522 178.132 176.600 0.016 0.000 1.023 150 K CA 0.833 57.133 56.287 0.022 0.000 1.098 150 K CB -0.809 31.705 32.500 0.023 0.000 0.862 150 K HN 0.763 nan 8.250 nan 0.000 0.504 151 E N -0.655 119.554 120.200 0.014 0.000 2.329 151 E HA -0.020 4.330 4.350 -0.000 0.000 0.189 151 E C 0.934 177.539 176.600 0.008 0.000 0.997 151 E CA 0.408 56.813 56.400 0.009 0.000 1.062 151 E CB -0.042 29.663 29.700 0.007 0.000 1.260 151 E HN 0.714 nan 8.360 nan 0.000 0.490 152 H N 0.000 119.075 119.070 0.008 0.000 2.539 152 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 152 H CA 0.000 56.052 56.048 0.006 0.000 1.023 152 H CB 0.000 29.766 29.762 0.007 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496