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 1dmn_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM FADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFFRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.489 175.510 -0.034 0.000 1.280 2 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 2 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 3 L N 2.388 123.588 121.223 -0.038 0.000 2.615 3 L HA 0.295 4.635 4.340 0.001 0.000 0.271 3 L C -1.562 175.284 176.870 -0.040 0.000 1.183 3 L CA -0.953 53.874 54.840 -0.022 0.000 0.933 3 L CB -0.225 41.829 42.059 -0.009 0.000 1.199 3 L HN 0.650 nan 8.230 nan 0.000 0.487 4 P HA 0.086 nan 4.420 nan 0.000 0.269 4 P C -0.439 176.803 177.300 -0.098 0.000 1.209 4 P CA -0.333 62.683 63.100 -0.140 0.000 0.776 4 P CB 0.188 31.696 31.700 -0.319 0.000 0.876 5 T N -1.433 113.076 114.554 -0.074 0.000 2.754 5 T HA 0.355 4.706 4.350 0.001 0.000 0.286 5 T C 1.614 176.282 174.700 -0.053 0.000 0.997 5 T CA -0.035 62.052 62.100 -0.023 0.000 0.982 5 T CB 0.206 69.073 68.868 -0.003 0.000 1.027 5 T HN 0.393 nan 8.240 nan 0.000 0.529 6 A N 0.181 122.994 122.820 -0.011 0.000 1.917 6 A HA -0.183 4.138 4.320 0.001 0.000 0.219 6 A C 2.457 179.996 177.584 -0.076 0.000 1.182 6 A CA 2.047 54.036 52.037 -0.081 0.000 0.633 6 A CB -1.235 17.697 19.000 -0.112 0.000 0.819 6 A HN 0.921 nan 8.150 nan 0.000 0.448 7 Q N -0.892 118.881 119.800 -0.046 0.000 2.167 7 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 7 Q C 1.966 177.917 176.000 -0.082 0.000 0.970 7 Q CA 1.460 57.233 55.803 -0.050 0.000 0.855 7 Q CB -0.082 28.640 28.738 -0.028 0.000 0.911 7 Q HN 0.796 nan 8.270 nan 0.000 0.438 8 E N -0.369 119.764 120.200 -0.110 0.000 2.107 8 E HA -0.125 4.226 4.350 0.001 0.000 0.191 8 E C 2.032 178.479 176.600 -0.256 0.000 0.982 8 E CA 1.029 57.333 56.400 -0.160 0.000 0.809 8 E CB 0.138 29.741 29.700 -0.162 0.000 0.756 8 E HN 0.118 nan 8.360 nan 0.000 0.459 9 V N 1.755 121.492 119.914 -0.294 0.000 2.332 9 V HA -0.303 3.818 4.120 0.001 0.000 0.248 9 V C 2.263 178.241 176.094 -0.193 0.000 1.055 9 V CA 1.868 63.935 62.300 -0.387 0.000 1.038 9 V CB -0.533 31.132 31.823 -0.264 0.000 0.651 9 V HN 0.270 nan 8.190 nan 0.000 0.450 10 Q N -0.067 119.667 119.800 -0.110 0.000 2.124 10 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 10 Q C 2.392 178.366 176.000 -0.044 0.000 0.977 10 Q CA 1.661 57.434 55.803 -0.050 0.000 0.850 10 Q CB -0.507 28.210 28.738 -0.035 0.000 0.901 10 Q HN 0.727 nan 8.270 nan 0.000 0.429 11 G N 0.746 109.504 108.800 -0.070 0.000 2.402 11 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 11 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 11 G C 1.405 176.278 174.900 -0.044 0.000 1.162 11 G CA 0.333 45.401 45.100 -0.052 0.000 0.777 11 G HN 0.149 nan 8.290 nan 0.000 0.539 12 L N -0.198 120.970 121.223 -0.091 0.000 2.056 12 L HA 0.002 4.342 4.340 0.001 0.000 0.207 12 L C 3.060 179.986 176.870 0.094 0.000 1.078 12 L CA 0.950 55.770 54.840 -0.034 0.000 0.749 12 L CB -0.280 41.666 42.059 -0.188 0.000 0.901 12 L HN 0.212 nan 8.230 nan 0.000 0.433 13 M N -0.925 118.733 119.600 0.096 0.000 2.254 13 M HA -0.126 4.354 4.480 0.001 0.000 0.265 13 M C 2.421 178.788 176.300 0.111 0.000 1.066 13 M CA 1.562 56.944 55.300 0.137 0.000 1.123 13 M CB -0.376 32.298 32.600 0.123 0.000 1.388 13 M HN 0.300 nan 8.290 nan 0.000 0.425 14 A N 0.276 123.132 122.820 0.060 0.000 1.968 14 A HA -0.149 4.171 4.320 0.001 0.000 0.217 14 A C 2.113 179.713 177.584 0.028 0.000 1.169 14 A CA 1.480 53.539 52.037 0.037 0.000 0.638 14 A CB -0.592 18.418 19.000 0.016 0.000 0.812 14 A HN 0.464 nan 8.150 nan 0.000 0.446 15 R N -1.774 118.748 120.500 0.037 0.000 2.075 15 R HA -0.181 4.159 4.340 0.001 0.000 0.232 15 R C 2.024 178.328 176.300 0.006 0.000 1.126 15 R CA 1.815 57.924 56.100 0.014 0.000 0.963 15 R CB -0.607 29.703 30.300 0.017 0.000 0.858 15 R HN 0.557 nan 8.270 nan 0.000 0.435 16 Y N 0.922 121.183 120.300 -0.064 0.000 2.114 16 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 16 Y C 1.882 177.707 175.900 -0.125 0.000 1.165 16 Y CA 1.817 59.861 58.100 -0.093 0.000 1.148 16 Y CB -0.111 38.299 38.460 -0.083 0.000 0.972 16 Y HN 0.068 nan 8.280 nan 0.000 0.504 17 I N 0.552 121.064 120.570 -0.097 0.000 2.361 17 I HA -0.234 3.936 4.170 0.001 0.000 0.251 17 I C 2.292 178.298 176.117 -0.184 0.000 1.133 17 I CA 1.546 62.717 61.300 -0.215 0.000 1.413 17 I CB -1.293 36.623 38.000 -0.141 0.000 1.073 17 I HN 0.370 nan 8.210 nan 0.000 0.424 18 E N 1.035 121.160 120.200 -0.126 0.000 2.031 18 E HA -0.180 4.170 4.350 0.001 0.000 0.193 18 E C 2.381 178.899 176.600 -0.136 0.000 0.994 18 E CA 1.200 57.541 56.400 -0.098 0.000 0.800 18 E CB -0.110 29.550 29.700 -0.067 0.000 0.752 18 E HN 0.381 nan 8.360 nan 0.000 0.447 19 L N -0.373 120.736 121.223 -0.190 0.000 2.046 19 L HA -0.164 4.176 4.340 0.001 0.000 0.208 19 L C 2.376 179.088 176.870 -0.263 0.000 1.077 19 L CA 0.686 55.395 54.840 -0.219 0.000 0.747 19 L CB -0.376 41.532 42.059 -0.252 0.000 0.896 19 L HN 0.118 nan 8.230 nan 0.000 0.432 20 V N -0.033 119.664 119.914 -0.362 0.000 2.427 20 V HA -0.302 3.818 4.120 0.001 0.000 0.248 20 V C 2.173 178.178 176.094 -0.149 0.000 1.051 20 V CA 2.078 64.208 62.300 -0.284 0.000 1.048 20 V CB -0.451 31.189 31.823 -0.305 0.000 0.666 20 V HN 0.472 nan 8.190 nan 0.000 0.456 21 D N 0.425 120.746 120.400 -0.130 0.000 2.097 21 D HA -0.162 4.478 4.640 0.001 0.000 0.195 21 D C 2.055 178.319 176.300 -0.061 0.000 0.989 21 D CA 1.885 55.842 54.000 -0.071 0.000 0.827 21 D CB -0.069 40.697 40.800 -0.056 0.000 0.966 21 D HN 0.371 nan 8.370 nan 0.000 0.456 22 V N -2.952 116.918 119.914 -0.074 0.000 2.548 22 V HA 0.249 4.370 4.120 0.001 0.000 0.249 22 V C 1.767 177.825 176.094 -0.060 0.000 1.055 22 V CA 1.170 63.435 62.300 -0.059 0.000 1.065 22 V CB -0.830 30.958 31.823 -0.058 0.000 0.681 22 V HN 0.370 nan 8.190 nan 0.000 0.462 23 G N 0.541 109.292 108.800 -0.082 0.000 2.140 23 G HA2 -0.218 3.742 3.960 0.001 0.000 0.211 23 G HA3 -0.218 3.742 3.960 0.001 0.000 0.211 23 G C -0.147 174.708 174.900 -0.076 0.000 1.013 23 G CA 0.218 45.274 45.100 -0.074 0.000 0.705 23 G HN 0.651 nan 8.290 nan 0.000 0.508 24 D N 0.524 120.867 120.400 -0.096 0.000 2.470 24 D HA 0.353 4.993 4.640 0.001 0.000 0.226 24 D C 1.918 178.153 176.300 -0.108 0.000 1.196 24 D CA -0.516 53.433 54.000 -0.084 0.000 0.979 24 D CB -0.227 40.526 40.800 -0.079 0.000 1.059 24 D HN 0.353 nan 8.370 nan 0.000 0.515 25 I N 1.882 122.401 120.570 -0.085 0.000 2.264 25 I HA -0.275 3.896 4.170 0.001 0.000 0.248 25 I C 2.024 178.101 176.117 -0.068 0.000 1.111 25 I CA 1.039 62.287 61.300 -0.086 0.000 1.382 25 I CB 0.051 38.038 38.000 -0.022 0.000 1.060 25 I HN 0.361 nan 8.210 nan 0.000 0.418 26 E N 0.869 121.046 120.200 -0.039 0.000 2.072 26 E HA -0.160 4.190 4.350 0.001 0.000 0.191 26 E C 2.374 178.961 176.600 -0.021 0.000 0.985 26 E CA 1.184 57.573 56.400 -0.017 0.000 0.801 26 E CB -0.172 29.522 29.700 -0.009 0.000 0.750 26 E HN 0.516 nan 8.360 nan 0.000 0.452 27 A N 1.024 123.818 122.820 -0.042 0.000 1.930 27 A HA -0.130 4.190 4.320 0.001 0.000 0.217 27 A C 2.132 179.685 177.584 -0.052 0.000 1.175 27 A CA 0.865 52.877 52.037 -0.041 0.000 0.627 27 A CB -0.452 18.515 19.000 -0.055 0.000 0.815 27 A HN 0.118 nan 8.150 nan 0.000 0.443 28 I N -0.425 120.074 120.570 -0.119 0.000 2.163 28 I HA -0.204 3.967 4.170 0.001 0.000 0.240 28 I C 2.323 178.475 176.117 0.059 0.000 1.081 28 I CA 1.140 62.343 61.300 -0.161 0.000 1.353 28 I CB -0.370 37.328 38.000 -0.504 0.000 1.054 28 I HN 0.140 nan 8.210 nan 0.000 0.407 29 V N 0.487 120.421 119.914 0.033 0.000 2.380 29 V HA -0.336 3.784 4.120 0.001 0.000 0.251 29 V C 2.353 178.588 176.094 0.236 0.000 1.063 29 V CA 2.128 64.527 62.300 0.166 0.000 1.055 29 V CB -0.763 31.109 31.823 0.082 0.000 0.657 29 V HN 0.492 nan 8.190 nan 0.000 0.455 30 Q N -0.957 118.921 119.800 0.129 0.000 2.488 30 Q HA 0.003 4.344 4.340 0.001 0.000 0.211 30 Q C 1.952 178.010 176.000 0.097 0.000 0.967 30 Q CA 1.060 56.923 55.803 0.100 0.000 0.926 30 Q CB -0.160 28.606 28.738 0.047 0.000 0.992 30 Q HN 0.605 nan 8.270 nan 0.000 0.506 31 M N -0.600 119.062 119.600 0.103 0.000 2.419 31 M HA 0.081 4.562 4.480 0.001 0.000 0.264 31 M C -0.476 175.745 176.300 -0.131 0.000 1.082 31 M CA 0.271 55.558 55.300 -0.022 0.000 1.119 31 M CB 0.340 32.890 32.600 -0.082 0.000 1.398 31 M HN 0.068 nan 8.290 nan 0.000 0.453 32 F N 0.247 120.227 119.950 0.050 0.000 2.371 32 F HA 0.462 4.989 4.527 0.000 0.000 0.329 32 F C 0.886 176.695 175.800 0.016 0.000 1.107 32 F CA -1.255 56.760 58.000 0.025 0.000 1.137 32 F CB 0.423 39.446 39.000 0.039 0.000 1.214 32 F HN -0.092 nan 8.300 nan 0.000 0.536 33 A N 1.457 124.385 122.820 0.179 0.000 2.366 33 A HA 0.123 4.443 4.320 0.001 0.000 0.249 33 A C 1.367 179.005 177.584 0.090 0.000 1.084 33 A CA -0.038 52.066 52.037 0.111 0.000 0.794 33 A CB -0.046 19.010 19.000 0.093 0.000 1.034 33 A HN 0.899 nan 8.150 nan 0.000 0.491 34 D N 0.534 120.966 120.400 0.054 0.000 2.182 34 D HA -0.206 4.434 4.640 0.001 0.000 0.201 34 D C 0.074 176.364 176.300 -0.017 0.000 0.986 34 D CA 1.579 55.598 54.000 0.032 0.000 0.847 34 D CB -0.129 40.691 40.800 0.034 0.000 0.942 34 D HN 0.637 nan 8.370 nan 0.000 0.467 35 D N 0.276 120.650 120.400 -0.043 0.000 2.538 35 D HA 0.309 4.949 4.640 0.001 0.000 0.231 35 D C 0.399 176.444 176.300 -0.426 0.000 1.229 35 D CA -0.577 53.302 54.000 -0.202 0.000 0.828 35 D CB -0.095 40.781 40.800 0.125 0.000 1.035 35 D HN 0.250 nan 8.370 nan 0.000 0.495 36 A N 0.733 123.426 122.820 -0.213 0.000 2.448 36 A HA 0.472 4.792 4.320 0.001 0.000 0.239 36 A C 0.664 178.102 177.584 -0.244 0.000 1.080 36 A CA 0.256 52.233 52.037 -0.100 0.000 0.779 36 A CB 0.149 19.237 19.000 0.146 0.000 1.026 36 A HN 0.362 nan 8.150 nan 0.000 0.499 37 T N -1.064 113.436 114.554 -0.089 0.000 2.863 37 T HA 0.612 4.963 4.350 0.001 0.000 0.285 37 T C -0.841 173.821 174.700 -0.062 0.000 1.009 37 T CA -0.629 61.425 62.100 -0.076 0.000 0.989 37 T CB 1.156 70.044 68.868 0.034 0.000 1.004 37 T HN 0.731 nan 8.240 nan 0.000 0.455 38 V N 3.132 122.961 119.914 -0.143 0.000 2.680 38 V HA 0.560 4.680 4.120 0.001 0.000 0.309 38 V C -0.475 175.493 176.094 -0.209 0.000 1.052 38 V CA -0.805 61.391 62.300 -0.174 0.000 0.908 38 V CB 1.931 33.543 31.823 -0.352 0.000 1.001 38 V HN 1.019 nan 8.190 nan 0.000 0.431 39 E N 3.051 123.162 120.200 -0.148 0.000 2.267 39 E HA 0.441 4.792 4.350 0.001 0.000 0.248 39 E C -1.521 174.997 176.600 -0.136 0.000 0.899 39 E CA -0.406 55.897 56.400 -0.160 0.000 0.764 39 E CB 1.676 31.316 29.700 -0.100 0.000 1.227 39 E HN 0.564 nan 8.360 nan 0.000 0.421 40 D N 4.029 124.319 120.400 -0.183 0.000 2.478 40 D HA 0.196 4.836 4.640 0.001 0.000 0.240 40 D C -2.582 173.725 176.300 0.010 0.000 1.364 40 D CA -1.757 52.229 54.000 -0.024 0.000 0.987 40 D CB 1.833 42.654 40.800 0.035 0.000 1.328 40 D HN 0.146 nan 8.370 nan 0.000 0.584 41 P HA 0.237 nan 4.420 nan 0.000 0.276 41 P C 0.003 177.111 177.300 -0.321 0.000 1.244 41 P CA -0.560 62.269 63.100 -0.452 0.000 0.801 41 P CB 0.753 31.730 31.700 -1.205 0.000 1.006 42 F N 0.990 120.655 119.950 -0.475 0.000 2.553 42 F HA 0.330 4.857 4.527 0.000 0.000 0.356 42 F C 1.461 177.069 175.800 -0.320 0.000 1.142 42 F CA 2.038 59.783 58.000 -0.424 0.000 1.322 42 F CB 0.126 38.721 39.000 -0.675 0.000 1.126 42 F HN 0.721 nan 8.300 nan 0.000 0.599 43 G N 3.172 111.366 108.800 -1.009 0.000 2.238 43 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 43 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 43 G C -0.094 174.542 174.900 -0.441 0.000 0.996 43 G CA 0.085 44.792 45.100 -0.655 0.000 0.632 43 G HN 0.809 nan 8.290 nan 0.000 0.503 44 Q N 1.938 121.498 119.800 -0.399 0.000 2.222 44 Q HA 0.604 4.944 4.340 0.001 0.000 0.252 44 Q C -2.119 173.722 176.000 -0.265 0.000 0.926 44 Q CA -1.970 53.666 55.803 -0.279 0.000 0.899 44 Q CB 1.611 30.207 28.738 -0.236 0.000 1.250 44 Q HN 0.272 nan 8.270 nan 0.000 0.441 45 P HA 0.078 nan 4.420 nan 0.000 0.266 45 P C -2.532 174.669 177.300 -0.166 0.000 1.195 45 P CA -0.850 62.149 63.100 -0.168 0.000 0.768 45 P CB -0.041 31.584 31.700 -0.125 0.000 0.838 46 P HA 0.234 nan 4.420 nan 0.000 0.274 46 P C -0.168 177.061 177.300 -0.119 0.000 1.237 46 P CA -0.199 62.820 63.100 -0.135 0.000 0.793 46 P CB 0.740 32.389 31.700 -0.084 0.000 0.977 47 I N -0.764 119.710 120.570 -0.160 0.000 2.441 47 I HA 0.555 4.726 4.170 0.001 0.000 0.295 47 I C -0.768 175.302 176.117 -0.078 0.000 0.994 47 I CA -0.891 60.328 61.300 -0.135 0.000 1.144 47 I CB 1.688 39.547 38.000 -0.234 0.000 1.314 47 I HN 0.324 nan 8.210 nan 0.000 0.445 48 H N 4.303 123.316 119.070 -0.096 0.000 2.524 48 H HA 0.732 5.289 4.556 0.000 0.000 0.353 48 H C 0.059 175.361 175.328 -0.045 0.000 1.136 48 H CA 0.818 56.829 56.048 -0.062 0.000 1.193 48 H CB 1.761 31.498 29.762 -0.042 0.000 1.558 48 H HN 1.218 nan 8.280 nan 0.000 0.515 49 G N 2.886 111.374 108.800 -0.520 0.000 2.731 49 G HA2 -0.247 3.714 3.960 0.001 0.000 0.686 49 G HA3 -0.247 3.714 3.960 0.001 0.000 0.686 49 G C 0.536 175.371 174.900 -0.107 0.000 1.395 49 G CA 0.022 44.984 45.100 -0.231 0.000 0.870 49 G HN 0.820 nan 8.290 nan 0.000 0.591 50 R N 0.250 120.719 120.500 -0.052 0.000 2.117 50 R HA -0.137 4.203 4.340 0.001 0.000 0.243 50 R C 2.531 178.837 176.300 0.010 0.000 1.143 50 R CA 2.051 58.145 56.100 -0.010 0.000 0.968 50 R CB -0.195 30.123 30.300 0.029 0.000 0.863 50 R HN 0.790 nan 8.270 nan 0.000 0.444 51 E N 0.856 121.067 120.200 0.019 0.000 2.038 51 E HA -0.277 4.073 4.350 0.001 0.000 0.195 51 E C 1.897 178.514 176.600 0.029 0.000 1.000 51 E CA 1.561 57.979 56.400 0.029 0.000 0.803 51 E CB 0.054 29.773 29.700 0.031 0.000 0.750 51 E HN 0.417 nan 8.360 nan 0.000 0.448 52 Q N -0.121 119.689 119.800 0.016 0.000 2.170 52 Q HA -0.121 4.220 4.340 0.001 0.000 0.203 52 Q C 2.297 178.308 176.000 0.018 0.000 0.976 52 Q CA 1.157 56.967 55.803 0.012 0.000 0.858 52 Q CB 0.004 28.739 28.738 -0.005 0.000 0.907 52 Q HN 0.441 nan 8.270 nan 0.000 0.433 53 I N 0.202 120.765 120.570 -0.011 0.000 2.353 53 I HA -0.193 3.977 4.170 0.001 0.000 0.248 53 I C 2.354 178.601 176.117 0.217 0.000 1.119 53 I CA 0.696 62.006 61.300 0.017 0.000 1.417 53 I CB -0.296 37.592 38.000 -0.186 0.000 1.078 53 I HN 0.126 nan 8.210 nan 0.000 0.421 54 A N 0.885 123.794 122.820 0.149 0.000 1.902 54 A HA -0.144 4.176 4.320 0.001 0.000 0.217 54 A C 2.541 180.214 177.584 0.149 0.000 1.181 54 A CA 1.800 53.938 52.037 0.169 0.000 0.623 54 A CB -0.759 18.296 19.000 0.092 0.000 0.818 54 A HN 0.412 nan 8.150 nan 0.000 0.443 55 A N -0.928 121.954 122.820 0.103 0.000 1.902 55 A HA -0.034 4.286 4.320 0.001 0.000 0.217 55 A C 2.039 179.665 177.584 0.070 0.000 1.181 55 A CA 1.624 53.705 52.037 0.073 0.000 0.623 55 A CB -0.759 18.275 19.000 0.056 0.000 0.818 55 A HN 0.794 nan 8.150 nan 0.000 0.443 56 F N -0.220 119.681 119.950 -0.081 0.000 2.095 56 F HA -0.174 4.353 4.527 0.000 0.000 0.298 56 F C 1.855 177.525 175.800 -0.217 0.000 1.104 56 F CA 1.744 59.632 58.000 -0.187 0.000 1.232 56 F CB -0.536 38.276 39.000 -0.313 0.000 0.987 56 F HN 0.203 nan 8.300 nan 0.000 0.475 57 F N 0.235 120.039 119.950 -0.243 0.000 2.186 57 F HA -0.046 4.482 4.527 0.001 0.000 0.299 57 F C 2.713 178.385 175.800 -0.214 0.000 1.090 57 F CA 1.399 59.215 58.000 -0.307 0.000 1.307 57 F CB -0.513 38.430 39.000 -0.095 0.000 1.019 57 F HN -0.155 nan 8.300 nan 0.000 0.489 58 R N 0.255 120.785 120.500 0.050 0.000 2.092 58 R HA -0.211 4.129 4.340 0.001 0.000 0.231 58 R C 2.223 178.498 176.300 -0.043 0.000 1.119 58 R CA 1.432 57.539 56.100 0.013 0.000 0.970 58 R CB -0.257 30.058 30.300 0.024 0.000 0.864 58 R HN 0.201 nan 8.270 nan 0.000 0.440 59 Q N -0.879 118.867 119.800 -0.090 0.000 2.096 59 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 59 Q C 1.626 177.537 176.000 -0.149 0.000 0.982 59 Q CA 2.110 57.847 55.803 -0.110 0.000 0.850 59 Q CB -0.280 28.381 28.738 -0.127 0.000 0.901 59 Q HN 0.444 nan 8.270 nan 0.000 0.422 60 G N -1.391 107.262 108.800 -0.244 0.000 2.887 60 G HA2 0.198 4.159 3.960 0.001 0.000 0.211 60 G HA3 0.198 4.159 3.960 0.001 0.000 0.211 60 G C 0.046 174.873 174.900 -0.122 0.000 1.152 60 G CA -0.162 44.803 45.100 -0.223 0.000 0.769 60 G HN 0.137 nan 8.290 nan 0.000 0.541 66 V N 1.257 121.164 119.914 -0.012 0.000 3.441 66 V HA 0.417 4.537 4.120 0.001 0.000 0.300 66 V C 0.319 176.413 176.094 -0.001 0.000 1.062 66 V CA -0.401 61.895 62.300 -0.005 0.000 1.064 66 V CB 1.302 33.120 31.823 -0.008 0.000 1.197 66 V HN 0.296 nan 8.190 nan 0.000 0.451 67 R N 0.658 121.164 120.500 0.010 0.000 2.513 67 R HA 0.710 5.050 4.340 0.001 0.000 0.301 67 R C -1.165 175.158 176.300 0.038 0.000 0.968 67 R CA -0.278 55.831 56.100 0.014 0.000 0.872 67 R CB 1.544 31.854 30.300 0.016 0.000 1.177 67 R HN 0.848 nan 8.270 nan 0.000 0.444 68 A N 3.483 126.326 122.820 0.039 0.000 2.398 68 A HA 0.661 4.981 4.320 0.001 0.000 0.301 68 A C -1.104 176.525 177.584 0.075 0.000 1.041 68 A CA -0.707 51.384 52.037 0.091 0.000 0.711 68 A CB 0.831 19.872 19.000 0.068 0.000 1.240 68 A HN 0.945 nan 8.150 nan 0.000 0.420 69 C N 1.006 120.387 119.300 0.135 0.000 2.888 69 C HA 0.778 5.239 4.460 0.001 0.000 0.308 69 C C -0.345 174.745 174.990 0.166 0.000 1.213 69 C CA -1.077 58.002 59.018 0.103 0.000 1.461 69 C CB 0.096 27.880 27.740 0.073 0.000 1.934 69 C HN 0.875 nan 8.230 nan 0.000 0.474 70 L N 2.650 123.946 121.223 0.121 0.000 2.410 70 L HA 0.308 4.648 4.340 0.001 0.000 0.273 70 L C 1.516 178.463 176.870 0.127 0.000 1.152 70 L CA 0.516 55.448 54.840 0.152 0.000 0.855 70 L CB 1.689 43.805 42.059 0.095 0.000 1.129 70 L HN 1.080 nan 8.230 nan 0.000 0.463 71 T N -1.299 113.339 114.554 0.139 0.000 3.092 71 T HA 0.427 4.778 4.350 0.001 0.000 0.258 71 T C 0.414 175.156 174.700 0.070 0.000 1.031 71 T CA 0.024 62.178 62.100 0.090 0.000 0.925 71 T CB 0.402 69.317 68.868 0.077 0.000 1.036 71 T HN 0.737 nan 8.240 nan 0.000 0.544 72 G N 1.668 110.514 108.800 0.077 0.000 2.466 72 G HA2 0.553 4.513 3.960 0.001 0.000 0.291 72 G HA3 0.553 4.513 3.960 0.001 0.000 0.291 72 G C -3.313 171.623 174.900 0.060 0.000 1.460 72 G CA -1.129 44.005 45.100 0.057 0.000 0.791 72 G HN 0.022 nan 8.290 nan 0.000 0.505 73 P HA 0.364 nan 4.420 nan 0.000 0.272 73 P C 0.005 177.331 177.300 0.044 0.000 1.230 73 P CA -0.228 62.895 63.100 0.038 0.000 0.788 73 P CB 1.245 32.959 31.700 0.023 0.000 0.949 74 V N 3.385 123.322 119.914 0.039 0.000 2.508 74 V HA 0.130 4.251 4.120 0.001 0.000 0.281 74 V C 0.959 177.065 176.094 0.020 0.000 1.041 74 V CA 0.012 62.337 62.300 0.041 0.000 1.016 74 V CB -0.140 31.704 31.823 0.036 0.000 0.984 74 V HN 0.460 nan 8.190 nan 0.000 0.478 75 R N 3.563 124.076 120.500 0.021 0.000 2.254 75 R HA 0.728 5.068 4.340 0.001 0.000 0.318 75 R C -0.154 176.137 176.300 -0.015 0.000 1.031 75 R CA 0.104 56.203 56.100 -0.002 0.000 0.905 75 R CB 1.380 31.679 30.300 -0.002 0.000 1.050 75 R HN 0.904 nan 8.270 nan 0.000 0.456 76 A N 1.590 124.379 122.820 -0.051 0.000 2.414 76 A HA 0.663 4.983 4.320 0.001 0.000 0.306 76 A C -0.486 176.999 177.584 -0.166 0.000 1.054 76 A CA -0.659 51.331 52.037 -0.077 0.000 0.724 76 A CB 1.388 20.340 19.000 -0.080 0.000 1.267 76 A HN 0.764 nan 8.150 nan 0.000 0.418 77 S N 0.488 116.089 115.700 -0.165 0.000 2.718 77 S HA 0.511 4.981 4.470 0.001 0.000 0.292 77 S C 0.251 174.646 174.600 -0.341 0.000 1.125 77 S CA -0.542 57.495 58.200 -0.272 0.000 1.013 77 S CB 0.393 63.526 63.200 -0.112 0.000 1.192 77 S HN 0.680 nan 8.310 nan 0.000 0.535 78 H N 0.547 119.618 119.070 0.001 0.000 2.539 78 H HA 0.200 4.757 4.556 0.001 0.000 0.269 78 H C 0.716 176.044 175.328 -0.000 0.000 0.980 78 H CA 0.715 56.760 56.048 -0.005 0.000 1.152 78 H CB -0.391 29.367 29.762 -0.007 0.000 1.407 78 H HN 0.846 nan 8.280 nan 0.000 0.564 79 N N -0.558 118.182 118.700 0.067 0.000 2.321 79 N HA 0.160 4.900 4.740 0.001 0.000 0.242 79 N C 0.859 176.402 175.510 0.056 0.000 1.141 79 N CA 0.312 53.397 53.050 0.058 0.000 0.864 79 N CB 0.767 39.285 38.487 0.052 0.000 1.100 79 N HN 0.091 nan 8.380 nan 0.000 0.510 80 G N -0.250 108.583 108.800 0.055 0.000 2.143 80 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 80 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 80 G C -0.038 174.981 174.900 0.199 0.000 0.981 80 G CA 0.057 45.223 45.100 0.111 0.000 0.665 80 G HN 0.472 nan 8.290 nan 0.000 0.528 81 C N -0.244 119.127 119.300 0.118 0.000 2.397 81 C HA 0.972 5.432 4.460 0.001 0.000 0.343 81 C C 0.882 175.938 174.990 0.111 0.000 1.188 81 C CA 0.385 59.475 59.018 0.119 0.000 1.992 81 C CB 1.234 29.007 27.740 0.056 0.000 2.358 81 C HN 1.190 nan 8.230 nan 0.000 0.518 82 G N 0.139 109.014 108.800 0.125 0.000 2.704 82 G HA2 0.817 4.777 3.960 0.001 0.000 0.293 82 G HA3 0.817 4.777 3.960 0.001 0.000 0.293 82 G C -1.853 173.096 174.900 0.081 0.000 1.421 82 G CA -0.070 45.092 45.100 0.103 0.000 0.870 82 G HN 1.216 nan 8.290 nan 0.000 0.492 83 A N 0.778 123.638 122.820 0.067 0.000 2.520 83 A HA 0.899 5.219 4.320 0.001 0.000 0.298 83 A C -0.491 177.148 177.584 0.092 0.000 1.051 83 A CA -0.471 51.611 52.037 0.077 0.000 0.690 83 A CB 1.602 20.625 19.000 0.039 0.000 1.281 83 A HN 1.853 nan 8.150 nan 0.000 0.402 84 M N 1.447 121.133 119.600 0.144 0.000 2.470 84 M HA 0.760 5.240 4.480 0.001 0.000 0.285 84 M C -3.224 173.226 176.300 0.249 0.000 1.213 84 M CA -1.746 53.657 55.300 0.172 0.000 0.901 84 M CB 2.893 35.600 32.600 0.177 0.000 1.718 84 M HN 0.330 nan 8.290 nan 0.000 0.469 85 P HA 0.651 nan 4.420 nan 0.000 0.296 85 P C -1.752 175.727 177.300 0.297 0.000 1.301 85 P CA -0.188 63.023 63.100 0.185 0.000 0.862 85 P CB 0.999 32.756 31.700 0.095 0.000 1.046 86 F N -0.217 119.780 119.950 0.079 0.000 2.711 86 F HA 0.762 5.289 4.527 0.001 0.000 0.313 86 F C -1.259 174.571 175.800 0.050 0.000 1.141 86 F CA -1.442 56.598 58.000 0.068 0.000 0.941 86 F CB 1.770 40.823 39.000 0.089 0.000 1.349 86 F HN 0.281 nan 8.300 nan 0.000 0.464 87 R N 1.738 122.325 120.500 0.146 0.000 2.670 87 R HA 0.846 5.186 4.340 0.001 0.000 0.289 87 R C -2.348 174.032 176.300 0.133 0.000 0.965 87 R CA -0.786 55.328 56.100 0.023 0.000 0.899 87 R CB 2.293 32.611 30.300 0.030 0.000 1.173 87 R HN 0.750 nan 8.270 nan 0.000 0.456 88 V N 3.440 123.372 119.914 0.029 0.000 2.540 88 V HA 0.356 4.477 4.120 0.001 0.000 0.302 88 V C -0.664 175.430 176.094 -0.001 0.000 1.035 88 V CA -0.695 61.638 62.300 0.054 0.000 0.873 88 V CB 1.797 33.632 31.823 0.021 0.000 0.992 88 V HN 0.829 nan 8.190 nan 0.000 0.428 89 E N 6.253 126.464 120.200 0.017 0.000 2.158 89 E HA 0.651 5.002 4.350 0.001 0.000 0.271 89 E C -0.533 176.072 176.600 0.009 0.000 0.911 89 E CA -0.529 55.877 56.400 0.010 0.000 0.767 89 E CB 2.107 31.818 29.700 0.019 0.000 1.120 89 E HN 0.667 nan 8.360 nan 0.000 0.405 90 M N -0.117 119.491 119.600 0.013 0.000 2.907 90 M HA 0.622 5.102 4.480 0.001 0.000 0.282 90 M C -1.370 174.964 176.300 0.056 0.000 1.259 90 M CA -1.051 54.263 55.300 0.024 0.000 0.753 90 M CB 1.309 33.911 32.600 0.003 0.000 1.744 90 M HN 0.165 nan 8.290 nan 0.000 0.434 91 V N 1.607 121.568 119.914 0.079 0.000 2.439 91 V HA 0.271 4.392 4.120 0.001 0.000 0.277 91 V C -1.842 174.357 176.094 0.174 0.000 1.008 91 V CA -0.224 62.136 62.300 0.101 0.000 0.846 91 V CB 1.214 33.072 31.823 0.059 0.000 1.031 91 V HN 0.837 nan 8.190 nan 0.000 0.441 92 W N 5.908 127.199 121.300 -0.016 0.000 2.332 92 W HA 0.413 5.073 4.660 0.000 0.000 0.306 92 W C 0.750 177.265 176.519 -0.007 0.000 1.149 92 W CA -1.036 56.302 57.345 -0.013 0.000 1.271 92 W CB -0.106 29.346 29.460 -0.013 0.000 1.243 92 W HN 0.842 nan 8.180 nan 0.000 0.459 93 N N 4.807 123.596 118.700 0.149 0.000 2.705 93 N HA -0.242 4.498 4.740 0.001 0.000 0.255 93 N C 1.008 176.457 175.510 -0.103 0.000 1.008 93 N CA 0.827 53.845 53.050 -0.054 0.000 0.742 93 N CB -1.024 37.312 38.487 -0.252 0.000 0.906 93 N HN 1.060 nan 8.380 nan 0.000 0.541 94 G N -0.525 108.258 108.800 -0.028 0.000 2.284 94 G HA2 -0.381 3.579 3.960 0.001 0.000 0.247 94 G HA3 -0.381 3.579 3.960 0.001 0.000 0.247 94 G C -0.005 174.872 174.900 -0.038 0.000 1.012 94 G CA 0.683 45.762 45.100 -0.035 0.000 0.618 94 G HN 0.530 nan 8.290 nan 0.000 0.521 95 Q N 1.917 121.678 119.800 -0.065 0.000 2.257 95 Q HA 0.550 4.891 4.340 0.001 0.000 0.255 95 Q C -2.380 173.638 176.000 0.030 0.000 0.920 95 Q CA -2.184 53.591 55.803 -0.046 0.000 0.927 95 Q CB 2.281 30.949 28.738 -0.116 0.000 1.229 95 Q HN 0.296 nan 8.270 nan 0.000 0.433 96 P HA 0.132 nan 4.420 nan 0.000 0.282 96 P C -0.946 176.396 177.300 0.070 0.000 1.262 96 P CA -0.180 62.952 63.100 0.053 0.000 0.773 96 P CB 0.813 32.531 31.700 0.030 0.000 0.879 97 C N 2.567 121.921 119.300 0.090 0.000 2.871 97 C HA 0.967 5.427 4.460 0.001 0.000 0.351 97 C C 0.149 175.163 174.990 0.039 0.000 1.338 97 C CA -0.486 58.584 59.018 0.087 0.000 1.686 97 C CB 1.588 29.415 27.740 0.145 0.000 2.135 97 C HN 0.685 nan 8.230 nan 0.000 0.476 98 A N 0.405 123.237 122.820 0.020 0.000 2.520 98 A HA 0.845 5.165 4.320 0.001 0.000 0.298 98 A C -1.825 175.732 177.584 -0.045 0.000 1.051 98 A CA -0.238 51.793 52.037 -0.011 0.000 0.690 98 A CB 1.328 20.329 19.000 0.002 0.000 1.281 98 A HN 0.927 nan 8.150 nan 0.000 0.402 99 L N 1.669 122.832 121.223 -0.100 0.000 2.438 99 L HA 0.573 4.913 4.340 0.001 0.000 0.270 99 L C -1.655 175.098 176.870 -0.194 0.000 0.972 99 L CA -0.200 54.535 54.840 -0.175 0.000 0.831 99 L CB 2.034 43.888 42.059 -0.342 0.000 1.273 99 L HN 0.662 nan 8.230 nan 0.000 0.405 100 D N 4.429 124.746 120.400 -0.139 0.000 2.232 100 D HA 0.576 5.217 4.640 0.001 0.000 0.242 100 D C -0.710 175.479 176.300 -0.185 0.000 1.093 100 D CA 0.064 53.974 54.000 -0.151 0.000 0.845 100 D CB 2.333 43.101 40.800 -0.054 0.000 1.124 100 D HN 0.279 nan 8.370 nan 0.000 0.467 101 V N 2.663 122.339 119.914 -0.396 0.000 3.007 101 V HA 0.501 4.621 4.120 0.001 0.000 0.311 101 V C -0.104 175.820 176.094 -0.284 0.000 1.120 101 V CA -0.829 61.266 62.300 -0.341 0.000 0.980 101 V CB 2.682 34.065 31.823 -0.733 0.000 1.033 101 V HN 0.398 nan 8.190 nan 0.000 0.429 102 I N 2.041 122.641 120.570 0.051 0.000 2.447 102 I HA 0.447 4.617 4.170 0.001 0.000 0.287 102 I C -1.236 175.083 176.117 0.337 0.000 1.023 102 I CA -0.332 61.068 61.300 0.168 0.000 1.083 102 I CB 1.949 40.025 38.000 0.126 0.000 1.245 102 I HN 0.562 nan 8.210 nan 0.000 0.434 103 D N 5.327 125.973 120.400 0.409 0.000 2.168 103 D HA 0.499 5.140 4.640 0.001 0.000 0.246 103 D C -0.802 175.637 176.300 0.232 0.000 1.050 103 D CA -0.054 54.162 54.000 0.360 0.000 0.857 103 D CB 2.518 43.545 40.800 0.378 0.000 1.169 103 D HN -0.001 nan 8.370 nan 0.000 0.453 104 V N 3.674 123.702 119.914 0.190 0.000 2.487 104 V HA 0.499 4.619 4.120 0.001 0.000 0.298 104 V C -0.084 176.029 176.094 0.032 0.000 1.028 104 V CA -0.528 61.846 62.300 0.123 0.000 0.860 104 V CB 1.412 33.335 31.823 0.168 0.000 0.991 104 V HN 0.459 nan 8.190 nan 0.000 0.427 105 M N 4.524 124.106 119.600 -0.029 0.000 2.530 105 M HA 0.627 5.107 4.480 0.001 0.000 0.307 105 M C -0.610 175.589 176.300 -0.168 0.000 1.161 105 M CA -0.583 54.607 55.300 -0.183 0.000 0.903 105 M CB 2.977 35.321 32.600 -0.427 0.000 1.711 105 M HN 0.499 nan 8.290 nan 0.000 0.451 106 R N 1.443 121.799 120.500 -0.240 0.000 2.480 106 R HA 0.651 4.991 4.340 0.001 0.000 0.306 106 R C -1.880 174.260 176.300 -0.266 0.000 0.958 106 R CA -0.353 55.676 56.100 -0.117 0.000 0.861 106 R CB 1.269 31.549 30.300 -0.035 0.000 1.171 106 R HN 0.535 nan 8.270 nan 0.000 0.445 107 F N 2.046 121.977 119.950 -0.033 0.000 2.399 107 F HA 0.230 4.757 4.527 0.000 0.000 0.328 107 F C 0.734 176.523 175.800 -0.020 0.000 1.084 107 F CA -0.275 57.703 58.000 -0.036 0.000 1.053 107 F CB 1.118 40.091 39.000 -0.045 0.000 1.209 107 F HN 0.595 nan 8.300 nan 0.000 0.502 108 D N -0.121 120.382 120.400 0.171 0.000 2.478 108 D HA 0.104 4.744 4.640 0.001 0.000 0.263 108 D C 0.652 176.960 176.300 0.015 0.000 1.153 108 D CA -0.584 53.463 54.000 0.079 0.000 1.038 108 D CB 0.256 41.107 40.800 0.086 0.000 1.120 108 D HN 0.539 nan 8.370 nan 0.000 0.564 109 E N -0.501 119.612 120.200 -0.144 0.000 2.526 109 E HA -0.218 4.133 4.350 0.001 0.000 0.205 109 E C 0.127 176.505 176.600 -0.369 0.000 1.104 109 E CA 1.020 57.262 56.400 -0.263 0.000 0.899 109 E CB -0.882 28.619 29.700 -0.332 0.000 0.838 109 E HN 0.673 nan 8.360 nan 0.000 0.564 110 H N -1.193 117.908 119.070 0.052 0.000 3.058 110 H HA 0.355 4.911 4.556 0.001 0.000 0.266 110 H C 1.013 176.371 175.328 0.050 0.000 1.135 110 H CA 0.018 56.092 56.048 0.043 0.000 1.174 110 H CB 1.467 31.255 29.762 0.043 0.000 1.581 110 H HN 0.287 nan 8.280 nan 0.000 0.553 111 G N 1.285 110.181 108.800 0.160 0.000 2.136 111 G HA2 -0.286 3.675 3.960 0.001 0.000 0.242 111 G HA3 -0.286 3.675 3.960 0.001 0.000 0.242 111 G C 0.099 175.162 174.900 0.270 0.000 0.989 111 G CA -0.229 44.958 45.100 0.146 0.000 0.682 111 G HN 0.309 nan 8.290 nan 0.000 0.522 112 R N -0.728 119.930 120.500 0.264 0.000 2.668 112 R HA 0.624 4.964 4.340 0.001 0.000 0.279 112 R C 0.560 176.887 176.300 0.044 0.000 0.976 112 R CA -1.051 55.147 56.100 0.162 0.000 0.978 112 R CB 1.224 31.595 30.300 0.118 0.000 1.133 112 R HN 0.228 nan 8.270 nan 0.000 0.484 113 I N 2.356 122.781 120.570 -0.242 0.000 2.505 113 I HA -0.088 4.082 4.170 0.001 0.000 0.287 113 I C 1.558 177.565 176.117 -0.183 0.000 1.104 113 I CA 0.535 61.515 61.300 -0.534 0.000 1.387 113 I CB 0.849 38.297 38.000 -0.921 0.000 1.404 113 I HN 0.637 nan 8.210 nan 0.000 0.528 114 Q N 3.674 123.384 119.800 -0.150 0.000 2.259 114 Q HA 0.043 4.384 4.340 0.001 0.000 0.201 114 Q C 0.413 176.410 176.000 -0.004 0.000 0.938 114 Q CA 0.761 56.550 55.803 -0.023 0.000 0.872 114 Q CB 0.769 29.503 28.738 -0.007 0.000 0.971 114 Q HN 0.714 nan 8.270 nan 0.000 0.494 115 T N 0.190 114.712 114.554 -0.053 0.000 2.956 115 T HA 0.506 4.857 4.350 0.001 0.000 0.312 115 T C -1.722 172.959 174.700 -0.032 0.000 1.151 115 T CA -0.628 61.467 62.100 -0.010 0.000 1.024 115 T CB 1.495 70.365 68.868 0.003 0.000 1.140 115 T HN 0.155 nan 8.240 nan 0.000 0.473 116 M N 3.558 123.176 119.600 0.029 0.000 2.386 116 M HA 0.499 4.979 4.480 0.001 0.000 0.293 116 M C -1.925 174.398 176.300 0.038 0.000 1.120 116 M CA -0.443 54.876 55.300 0.032 0.000 0.909 116 M CB 2.245 34.928 32.600 0.138 0.000 1.661 116 M HN 0.763 nan 8.290 nan 0.000 0.452 117 Q N 2.283 122.108 119.800 0.042 0.000 2.323 117 Q HA 0.772 5.112 4.340 0.001 0.000 0.271 117 Q C -1.244 174.749 176.000 -0.012 0.000 1.048 117 Q CA -0.693 55.106 55.803 -0.006 0.000 0.792 117 Q CB 2.643 31.360 28.738 -0.035 0.000 1.280 117 Q HN 0.757 nan 8.270 nan 0.000 0.441 118 A N 2.374 125.175 122.820 -0.032 0.000 2.303 118 A HA 0.682 5.002 4.320 0.001 0.000 0.320 118 A C -1.642 175.907 177.584 -0.060 0.000 1.192 118 A CA -0.417 51.700 52.037 0.134 0.000 0.821 118 A CB 0.501 19.736 19.000 0.392 0.000 1.188 118 A HN 0.663 nan 8.150 nan 0.000 0.492 119 Y N 3.609 124.019 120.300 0.182 0.000 2.342 119 Y HA 0.610 5.161 4.550 0.000 0.000 0.338 119 Y C 0.111 176.130 175.900 0.198 0.000 0.965 119 Y CA 0.063 58.209 58.100 0.077 0.000 1.159 119 Y CB 0.943 39.401 38.460 -0.004 0.000 1.157 119 Y HN 0.806 nan 8.280 nan 0.000 0.486 120 W N 1.075 122.439 121.300 0.107 0.000 3.079 120 W HA 0.564 5.224 4.660 0.000 0.000 0.329 120 W C -1.734 174.812 176.519 0.045 0.000 1.181 120 W CA -0.757 56.618 57.345 0.051 0.000 1.160 120 W CB 0.590 30.049 29.460 -0.002 0.000 1.423 120 W HN 0.575 nan 8.180 nan 0.000 0.566 121 S N -0.619 115.234 115.700 0.255 0.000 2.757 121 S HA 0.342 4.812 4.470 0.001 0.000 0.285 121 S C 0.162 174.950 174.600 0.313 0.000 1.196 121 S CA -0.247 57.983 58.200 0.050 0.000 0.856 121 S CB 2.115 65.287 63.200 -0.047 0.000 1.212 121 S HN 0.437 nan 8.310 nan 0.000 0.516 122 E N 0.913 121.230 120.200 0.196 0.000 2.267 122 E HA -0.079 4.272 4.350 0.001 0.000 0.197 122 E C 1.857 178.546 176.600 0.149 0.000 0.998 122 E CA 1.361 57.876 56.400 0.191 0.000 0.830 122 E CB -0.712 29.068 29.700 0.135 0.000 0.751 122 E HN 0.677 nan 8.360 nan 0.000 0.491 123 V N -1.252 118.736 119.914 0.123 0.000 3.078 123 V HA -0.132 3.988 4.120 0.001 0.000 0.265 123 V C 0.813 176.967 176.094 0.100 0.000 1.122 123 V CA 1.651 64.008 62.300 0.094 0.000 1.141 123 V CB -0.526 31.339 31.823 0.071 0.000 0.735 123 V HN 0.127 nan 8.190 nan 0.000 0.498 124 N N 0.221 119.005 118.700 0.139 0.000 2.230 124 N HA 0.381 5.121 4.740 0.001 0.000 0.202 124 N C 0.013 175.568 175.510 0.076 0.000 1.119 124 N CA -0.091 53.027 53.050 0.113 0.000 0.851 124 N CB 0.675 39.257 38.487 0.158 0.000 0.990 124 N HN 0.505 nan 8.380 nan 0.000 0.497 125 L N 0.594 121.872 121.223 0.092 0.000 2.295 125 L HA 0.432 4.772 4.340 0.001 0.000 0.285 125 L C -0.670 176.242 176.870 0.070 0.000 1.035 125 L CA -0.365 54.515 54.840 0.067 0.000 0.806 125 L CB 1.203 43.323 42.059 0.101 0.000 1.214 125 L HN -0.105 nan 8.230 nan 0.000 0.426 126 S N 3.889 119.623 115.700 0.056 0.000 2.532 126 S HA 0.343 4.813 4.470 0.001 0.000 0.256 126 S C -0.351 174.291 174.600 0.071 0.000 1.298 126 S CA -0.336 57.897 58.200 0.055 0.000 1.166 126 S CB 1.218 64.439 63.200 0.036 0.000 1.022 126 S HN 0.439 nan 8.310 nan 0.000 0.480 127 V N 0.000 119.970 119.914 0.094 0.000 2.409 127 V HA 0.000 4.120 4.120 0.001 0.000 0.244 127 V CA 0.000 62.363 62.300 0.104 0.000 1.235 127 V CB 0.000 31.937 31.823 0.189 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556