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 3iz6_1_K DATA FIRST_RESID 32 DATA SEQUENCE IFASFNDTFI HVTDLSGRET LVRITGGMKV KADRDESSPY AAMLASQDVA DATA SEQUENCE QRCKELGITA LHIKLRATGG NKTKTPGPGA QSALRALARS GMKIGRIEDV DATA SEQUENCE TPVPTDSTRR KGGRRGRRL 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 32 I HA 0.000 nan 4.170 nan 0.000 0.288 32 I C 0.000 176.074 176.117 -0.072 0.000 1.063 32 I CA 0.000 61.207 61.300 -0.154 0.000 1.566 32 I CB 0.000 37.838 38.000 -0.270 0.000 1.214 33 F N 5.975 125.949 119.950 0.040 0.000 2.552 33 F HA 0.547 5.074 4.527 0.000 0.000 0.342 33 F C 0.867 176.710 175.800 0.072 0.000 1.257 33 F CA 0.286 58.320 58.000 0.056 0.000 1.058 33 F CB -0.100 38.929 39.000 0.048 0.000 1.288 33 F HN 0.382 nan 8.300 nan 0.000 0.627 34 A N 3.181 126.087 122.820 0.144 0.000 1.903 34 A HA 0.143 4.464 4.320 0.000 0.000 0.213 34 A C 1.391 179.174 177.584 0.332 0.000 1.185 34 A CA 0.538 52.657 52.037 0.136 0.000 0.628 34 A CB -0.983 18.061 19.000 0.072 0.000 0.830 34 A HN 1.501 nan 8.150 nan 0.000 0.446 35 S N -1.962 113.937 115.700 0.330 0.000 3.391 35 S HA -0.148 4.322 4.470 0.000 0.000 0.458 35 S C -0.576 174.215 174.600 0.319 0.000 0.812 35 S CA 0.800 59.185 58.200 0.309 0.000 1.366 35 S CB -2.463 60.915 63.200 0.296 0.000 0.943 35 S HN 0.894 nan 8.310 nan 0.000 0.680 36 F N 1.776 121.768 119.950 0.070 0.000 2.588 36 F HA 0.680 5.207 4.527 0.000 0.000 0.318 36 F C -0.209 175.618 175.800 0.045 0.000 1.155 36 F CA -0.524 57.506 58.000 0.050 0.000 0.967 36 F CB 2.465 41.493 39.000 0.047 0.000 1.236 36 F HN 0.662 nan 8.300 nan 0.000 0.455 37 N N 2.835 121.524 118.700 -0.019 0.000 2.839 37 N HA 0.100 4.840 4.740 0.000 0.000 0.258 37 N C -2.230 173.241 175.510 -0.065 0.000 1.150 37 N CA -0.446 52.622 53.050 0.030 0.000 0.957 37 N CB 0.838 39.354 38.487 0.047 0.000 1.560 37 N HN 0.472 nan 8.380 nan 0.000 0.588 38 D N 1.636 122.040 120.400 0.007 0.000 2.304 38 D HA 0.256 4.896 4.640 0.000 0.000 0.250 38 D C -0.873 175.398 176.300 -0.049 0.000 1.107 38 D CA 0.519 54.478 54.000 -0.069 0.000 0.885 38 D CB 1.534 42.376 40.800 0.069 0.000 1.192 38 D HN 0.356 nan 8.370 nan 0.000 0.436 39 T N 2.815 117.242 114.554 -0.212 0.000 2.863 39 T HA 0.577 4.927 4.350 0.000 0.000 0.285 39 T C -1.118 173.395 174.700 -0.311 0.000 1.009 39 T CA -0.533 61.503 62.100 -0.107 0.000 0.989 39 T CB 0.266 69.089 68.868 -0.075 0.000 1.004 39 T HN 0.182 nan 8.240 nan 0.000 0.455 40 F N 3.889 123.846 119.950 0.011 0.000 2.532 40 F HA 0.658 5.186 4.527 0.000 0.000 0.321 40 F C -0.125 175.696 175.800 0.035 0.000 1.089 40 F CA -1.184 56.830 58.000 0.025 0.000 0.926 40 F CB 1.646 40.666 39.000 0.034 0.000 1.168 40 F HN 0.287 nan 8.300 nan 0.000 0.459 41 I N 2.369 123.063 120.570 0.206 0.000 2.382 41 I HA 0.164 4.334 4.170 0.000 0.000 0.285 41 I C -0.670 175.573 176.117 0.211 0.000 1.007 41 I CA -0.657 60.737 61.300 0.156 0.000 1.142 41 I CB 1.004 39.047 38.000 0.071 0.000 1.289 41 I HN 0.630 nan 8.210 nan 0.000 0.453 42 H N 6.103 125.224 119.070 0.085 0.000 2.541 42 H HA 0.630 5.186 4.556 0.000 0.000 0.316 42 H C -1.346 174.005 175.328 0.039 0.000 1.043 42 H CA -0.458 55.628 56.048 0.064 0.000 1.232 42 H CB 1.308 31.101 29.762 0.051 0.000 1.406 42 H HN 0.290 nan 8.280 nan 0.000 0.469 43 V N 5.487 125.308 119.914 -0.156 0.000 2.398 43 V HA 0.334 4.454 4.120 0.000 0.000 0.286 43 V C 0.278 176.215 176.094 -0.262 0.000 1.026 43 V CA -0.476 61.742 62.300 -0.137 0.000 0.868 43 V CB 1.385 33.162 31.823 -0.076 0.000 0.982 43 V HN 0.911 nan 8.190 nan 0.000 0.443 44 T N 1.761 116.223 114.554 -0.154 0.000 2.900 44 T HA 0.270 4.620 4.350 0.000 0.000 0.295 44 T C 0.650 175.323 174.700 -0.046 0.000 1.044 44 T CA -0.568 61.471 62.100 -0.102 0.000 0.995 44 T CB 1.637 70.460 68.868 -0.076 0.000 1.072 44 T HN 0.734 nan 8.240 nan 0.000 0.473 45 D N 2.740 123.116 120.400 -0.039 0.000 2.182 45 D HA -0.085 4.555 4.640 0.000 0.000 0.201 45 D C 1.985 178.271 176.300 -0.023 0.000 0.986 45 D CA 1.234 55.217 54.000 -0.028 0.000 0.847 45 D CB 0.249 41.033 40.800 -0.026 0.000 0.942 45 D HN 0.494 nan 8.370 nan 0.000 0.467 46 L N 0.306 121.515 121.223 -0.023 0.000 2.072 46 L HA -0.067 4.273 4.340 0.000 0.000 0.205 46 L C 1.249 178.104 176.870 -0.024 0.000 1.079 46 L CA 0.682 55.505 54.840 -0.028 0.000 0.752 46 L CB -0.210 41.834 42.059 -0.024 0.000 0.906 46 L HN 0.007 nan 8.230 nan 0.000 0.436 47 S N -2.046 113.652 115.700 -0.004 0.000 2.615 47 S HA 0.747 5.217 4.470 0.000 0.000 0.269 47 S C -0.614 174.013 174.600 0.046 0.000 1.161 47 S CA -0.366 57.844 58.200 0.016 0.000 0.817 47 S CB 1.699 64.913 63.200 0.023 0.000 1.131 47 S HN 0.078 nan 8.310 nan 0.000 0.467 48 G N 0.345 109.182 108.800 0.062 0.000 2.638 48 G HA2 0.750 4.711 3.960 0.000 0.000 0.302 48 G HA3 0.750 4.711 3.960 0.000 0.000 0.302 48 G C -1.273 173.684 174.900 0.095 0.000 1.365 48 G CA -1.056 44.102 45.100 0.097 0.000 0.987 48 G HN 0.911 nan 8.290 nan 0.000 0.495 49 R N 0.661 121.235 120.500 0.124 0.000 2.725 49 R HA 0.677 5.017 4.340 0.000 0.000 0.277 49 R C -1.414 174.920 176.300 0.057 0.000 0.987 49 R CA -0.940 55.193 56.100 0.056 0.000 0.901 49 R CB 2.778 33.062 30.300 -0.027 0.000 1.207 49 R HN 0.521 nan 8.270 nan 0.000 0.463 50 E N 1.591 121.814 120.200 0.038 0.000 2.195 50 E HA 0.283 4.633 4.350 0.000 0.000 0.271 50 E C -1.123 175.492 176.600 0.026 0.000 0.923 50 E CA -0.785 55.648 56.400 0.054 0.000 0.790 50 E CB 1.884 31.619 29.700 0.059 0.000 1.155 50 E HN 0.688 nan 8.360 nan 0.000 0.402 51 T N 2.359 116.940 114.554 0.044 0.000 2.809 51 T HA 0.281 4.631 4.350 0.000 0.000 0.296 51 T C -0.055 174.721 174.700 0.126 0.000 1.015 51 T CA -0.837 61.285 62.100 0.036 0.000 0.954 51 T CB 0.710 69.555 68.868 -0.039 0.000 0.950 51 T HN 0.424 nan 8.240 nan 0.000 0.450 52 L N 6.003 127.296 121.223 0.116 0.000 2.652 52 L HA 0.234 4.574 4.340 0.000 0.000 0.284 52 L C 0.458 177.404 176.870 0.127 0.000 1.204 52 L CA 0.031 54.950 54.840 0.132 0.000 1.105 52 L CB -0.808 41.299 42.059 0.081 0.000 1.393 52 L HN 0.678 nan 8.230 nan 0.000 0.452 53 V N 3.137 123.155 119.914 0.175 0.000 3.546 53 V HA 0.462 4.582 4.120 0.000 0.000 0.296 53 V C 0.606 176.796 176.094 0.159 0.000 1.082 53 V CA -0.425 61.953 62.300 0.131 0.000 1.086 53 V CB 0.531 32.394 31.823 0.065 0.000 1.174 53 V HN 0.856 nan 8.190 nan 0.000 0.464 54 R N 0.087 120.666 120.500 0.131 0.000 3.076 54 R HA 0.614 4.954 4.340 0.000 0.000 0.239 54 R C 1.184 177.576 176.300 0.153 0.000 1.392 54 R CA -0.511 55.681 56.100 0.153 0.000 1.044 54 R CB 1.341 31.716 30.300 0.124 0.000 1.389 54 R HN 0.574 nan 8.270 nan 0.000 0.498 55 I N 0.970 121.630 120.570 0.151 0.000 2.264 55 I HA -0.278 3.892 4.170 0.000 0.000 0.248 55 I C 1.874 178.038 176.117 0.078 0.000 1.111 55 I CA 2.547 63.921 61.300 0.122 0.000 1.382 55 I CB -0.099 37.950 38.000 0.081 0.000 1.060 55 I HN 0.946 nan 8.210 nan 0.000 0.418 56 T N -1.790 112.800 114.554 0.059 0.000 2.833 56 T HA 0.053 4.403 4.350 0.000 0.000 0.269 56 T C 1.652 176.369 174.700 0.028 0.000 1.054 56 T CA 1.145 63.267 62.100 0.036 0.000 1.135 56 T CB -0.318 68.566 68.868 0.027 0.000 0.869 56 T HN 0.697 nan 8.240 nan 0.000 0.466 57 G N 0.573 109.392 108.800 0.031 0.000 2.218 57 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 57 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 57 G C 0.420 175.315 174.900 -0.009 0.000 0.994 57 G CA -0.086 45.016 45.100 0.004 0.000 0.637 57 G HN 0.996 nan 8.290 nan 0.000 0.505 58 G N 0.713 109.516 108.800 0.005 0.000 2.491 58 G HA2 0.601 4.561 3.960 0.000 0.000 0.242 58 G HA3 0.601 4.561 3.960 0.000 0.000 0.242 58 G C 0.500 175.403 174.900 0.004 0.000 1.266 58 G CA 0.234 45.334 45.100 -0.000 0.000 0.844 58 G HN 1.166 nan 8.290 nan 0.000 0.571 59 M N 1.182 120.778 119.600 -0.007 0.000 2.108 59 M HA 0.458 4.938 4.480 0.000 0.000 0.354 59 M C 0.586 176.891 176.300 0.008 0.000 1.229 59 M CA -0.612 54.686 55.300 -0.003 0.000 1.081 59 M CB 2.090 34.677 32.600 -0.023 0.000 1.606 59 M HN 0.432 nan 8.290 nan 0.000 0.467 60 K N 2.225 122.639 120.400 0.022 0.000 2.021 60 K HA 0.222 4.542 4.320 0.000 0.000 0.205 60 K C 0.439 177.047 176.600 0.013 0.000 1.047 60 K CA 0.819 57.119 56.287 0.021 0.000 0.943 60 K CB 0.317 32.837 32.500 0.032 0.000 0.725 60 K HN 0.627 nan 8.250 nan 0.000 0.439 61 V N 0.556 120.480 119.914 0.016 0.000 3.242 61 V HA 0.328 4.448 4.120 0.000 0.000 0.298 61 V C -2.100 174.000 176.094 0.011 0.000 1.352 61 V CA -0.912 61.394 62.300 0.010 0.000 1.052 61 V CB 2.355 34.185 31.823 0.012 0.000 1.101 61 V HN 0.408 nan 8.190 nan 0.000 0.446 62 K N 3.281 123.683 120.400 0.004 0.000 2.533 62 K HA 1.006 5.326 4.320 0.000 0.000 0.272 62 K C -1.154 175.449 176.600 0.005 0.000 0.985 62 K CA -0.479 55.808 56.287 0.000 0.000 0.876 62 K CB 2.417 34.904 32.500 -0.021 0.000 1.452 62 K HN 1.515 nan 8.250 nan 0.000 0.439 63 A N 0.869 123.694 122.820 0.008 0.000 2.605 63 A HA 0.667 4.987 4.320 0.000 0.000 0.294 63 A C -1.894 175.700 177.584 0.017 0.000 1.062 63 A CA -0.554 51.492 52.037 0.015 0.000 0.682 63 A CB 1.899 20.912 19.000 0.022 0.000 1.278 63 A HN 0.755 nan 8.150 nan 0.000 0.410 64 D N -0.656 119.757 120.400 0.022 0.000 2.677 64 D HA 0.524 5.164 4.640 0.000 0.000 0.298 64 D C -0.884 175.436 176.300 0.033 0.000 1.250 64 D CA -0.509 53.507 54.000 0.027 0.000 0.888 64 D CB 1.953 42.767 40.800 0.023 0.000 1.397 64 D HN 0.495 nan 8.370 nan 0.000 0.461 65 R N 0.584 121.108 120.500 0.040 0.000 2.441 65 R HA 0.391 4.731 4.340 0.000 0.000 0.284 65 R C -0.234 176.104 176.300 0.064 0.000 1.070 65 R CA 0.576 56.705 56.100 0.048 0.000 1.047 65 R CB 0.329 30.657 30.300 0.046 0.000 1.016 65 R HN 0.404 nan 8.270 nan 0.000 0.477 66 D N 1.234 121.675 120.400 0.069 0.000 4.235 66 D HA -0.136 4.504 4.640 0.000 0.000 0.108 66 D C 0.705 177.036 176.300 0.050 0.000 0.447 66 D CA 0.919 54.972 54.000 0.089 0.000 0.628 66 D CB -0.748 40.147 40.800 0.159 0.000 1.575 66 D HN 0.657 nan 8.370 nan 0.000 0.177 67 E N 1.108 121.330 120.200 0.037 0.000 2.130 67 E HA -0.057 4.293 4.350 0.000 0.000 0.196 67 E C 0.778 177.391 176.600 0.022 0.000 0.998 67 E CA 1.325 57.739 56.400 0.023 0.000 0.806 67 E CB -0.253 29.458 29.700 0.019 0.000 0.738 67 E HN 0.176 nan 8.360 nan 0.000 0.459 68 S N -0.348 115.369 115.700 0.029 0.000 2.707 68 S HA 0.244 4.714 4.470 0.000 0.000 0.276 68 S C 0.926 175.548 174.600 0.037 0.000 1.179 68 S CA -0.151 58.065 58.200 0.028 0.000 0.992 68 S CB 1.445 64.661 63.200 0.027 0.000 1.030 68 S HN 0.215 nan 8.310 nan 0.000 0.554 69 S N 1.419 117.139 115.700 0.033 0.000 2.440 69 S HA 0.001 4.471 4.470 0.000 0.000 0.238 69 S C -1.871 172.775 174.600 0.077 0.000 1.010 69 S CA 0.704 58.928 58.200 0.040 0.000 0.972 69 S CB -0.719 62.497 63.200 0.025 0.000 0.774 69 S HN 0.508 nan 8.310 nan 0.000 0.501 70 P HA 0.353 nan 4.420 nan 0.000 0.301 70 P C -1.417 175.969 177.300 0.143 0.000 1.337 70 P CA -0.466 62.696 63.100 0.103 0.000 0.889 70 P CB 1.193 32.928 31.700 0.058 0.000 1.050 71 Y N 2.586 122.890 120.300 0.007 0.000 2.477 71 Y HA 0.635 5.185 4.550 0.000 0.000 0.347 71 Y C -0.258 175.647 175.900 0.007 0.000 0.981 71 Y CA 0.209 58.313 58.100 0.007 0.000 1.033 71 Y CB 1.604 40.068 38.460 0.006 0.000 1.245 71 Y HN 0.966 nan 8.280 nan 0.000 0.455 72 A N 2.824 125.324 122.820 -0.532 0.000 5.207 72 A HA 0.248 4.569 4.320 0.000 0.000 0.198 72 A C 0.672 178.103 177.584 -0.254 0.000 2.558 72 A CA -0.019 51.673 52.037 -0.574 0.000 0.709 72 A CB -1.917 16.748 19.000 -0.557 0.000 0.662 72 A HN 1.930 nan 8.150 nan 0.000 0.297 73 A N -0.386 122.337 122.820 -0.162 0.000 2.283 73 A HA 0.333 4.653 4.320 0.000 0.000 0.203 73 A C 0.829 178.377 177.584 -0.061 0.000 1.297 73 A CA 1.779 53.763 52.037 -0.089 0.000 0.828 73 A CB -1.287 17.680 19.000 -0.056 0.000 0.749 73 A HN 0.881 nan 8.150 nan 0.000 0.511 74 M N -0.679 118.883 119.600 -0.064 0.000 2.065 74 M HA 0.509 4.989 4.480 0.000 0.000 0.308 74 M C -0.119 176.164 176.300 -0.029 0.000 0.939 74 M CA -0.077 55.207 55.300 -0.026 0.000 0.890 74 M CB 1.125 33.731 32.600 0.009 0.000 1.383 74 M HN 0.276 nan 8.290 nan 0.000 0.381 75 L N 1.355 122.558 121.223 -0.034 0.000 1.284 75 L HA 0.246 4.586 4.340 0.000 0.000 0.047 75 L C 1.691 178.546 176.870 -0.025 0.000 1.584 75 L CA 1.566 56.385 54.840 -0.035 0.000 1.080 75 L CB -0.993 41.014 42.059 -0.088 0.000 2.129 75 L HN 0.438 nan 8.230 nan 0.000 0.425 76 A N 0.231 123.028 122.820 -0.039 0.000 2.038 76 A HA -0.218 4.102 4.320 0.000 0.000 0.224 76 A C 1.396 178.969 177.584 -0.018 0.000 1.190 76 A CA 1.841 53.860 52.037 -0.030 0.000 0.668 76 A CB -1.223 17.753 19.000 -0.039 0.000 0.820 76 A HN 0.479 nan 8.150 nan 0.000 0.474 77 S N -0.336 115.355 115.700 -0.015 0.000 2.561 77 S HA 0.031 4.502 4.470 0.000 0.000 0.294 77 S C 1.605 176.205 174.600 -0.001 0.000 1.294 77 S CA 0.444 58.640 58.200 -0.006 0.000 1.055 77 S CB 0.341 63.538 63.200 -0.004 0.000 0.819 77 S HN 0.681 nan 8.310 nan 0.000 0.503 78 Q N 2.774 122.573 119.800 -0.000 0.000 2.167 78 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 78 Q C 0.875 176.878 176.000 0.004 0.000 0.970 78 Q CA 2.011 57.815 55.803 0.002 0.000 0.855 78 Q CB -0.431 28.307 28.738 -0.001 0.000 0.911 78 Q HN 0.741 nan 8.270 nan 0.000 0.438 79 D N 1.127 121.529 120.400 0.003 0.000 2.123 79 D HA -0.146 4.494 4.640 0.000 0.000 0.196 79 D C 1.971 178.276 176.300 0.009 0.000 0.992 79 D CA 1.593 55.596 54.000 0.005 0.000 0.833 79 D CB 0.059 40.863 40.800 0.006 0.000 0.954 79 D HN 0.071 nan 8.370 nan 0.000 0.455 80 V N 0.860 120.780 119.914 0.011 0.000 2.343 80 V HA -0.262 3.858 4.120 0.000 0.000 0.247 80 V C 2.379 178.485 176.094 0.019 0.000 1.051 80 V CA 1.824 64.133 62.300 0.016 0.000 1.036 80 V CB -0.749 31.084 31.823 0.016 0.000 0.654 80 V HN 0.265 nan 8.190 nan 0.000 0.451 81 A N -0.820 122.010 122.820 0.017 0.000 1.940 81 A HA -0.302 4.018 4.320 0.000 0.000 0.219 81 A C 2.155 179.749 177.584 0.017 0.000 1.176 81 A CA 2.068 54.117 52.037 0.020 0.000 0.631 81 A CB -0.412 18.597 19.000 0.016 0.000 0.814 81 A HN 0.678 nan 8.150 nan 0.000 0.446 82 Q N -0.790 119.017 119.800 0.012 0.000 2.016 82 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 82 Q C 2.397 178.405 176.000 0.013 0.000 0.978 82 Q CA 1.437 57.245 55.803 0.009 0.000 0.833 82 Q CB -0.215 28.526 28.738 0.005 0.000 0.895 82 Q HN 0.632 nan 8.270 nan 0.000 0.427 83 R N 0.022 120.531 120.500 0.015 0.000 2.073 83 R HA -0.112 4.228 4.340 0.000 0.000 0.234 83 R C 2.473 178.787 176.300 0.022 0.000 1.134 83 R CA 1.388 57.498 56.100 0.018 0.000 0.952 83 R CB -0.526 29.785 30.300 0.019 0.000 0.850 83 R HN 0.273 nan 8.270 nan 0.000 0.433 84 C N 0.618 119.933 119.300 0.024 0.000 2.440 84 C HA -0.061 4.399 4.460 0.000 0.000 0.278 84 C C 2.556 177.564 174.990 0.029 0.000 1.295 84 C CA 0.684 59.719 59.018 0.028 0.000 1.738 84 C CB -0.483 27.276 27.740 0.032 0.000 1.987 84 C HN 0.361 nan 8.230 nan 0.000 0.492 85 K N 1.776 122.191 120.400 0.025 0.000 2.097 85 K HA -0.162 4.158 4.320 0.000 0.000 0.206 85 K C 2.040 178.654 176.600 0.023 0.000 1.049 85 K CA 2.099 58.400 56.287 0.023 0.000 0.933 85 K CB -0.405 32.103 32.500 0.013 0.000 0.717 85 K HN 0.761 nan 8.250 nan 0.000 0.442 86 E N 0.311 120.524 120.200 0.022 0.000 2.046 86 E HA -0.179 4.171 4.350 0.000 0.000 0.190 86 E C 1.992 178.618 176.600 0.043 0.000 0.982 86 E CA 0.801 57.218 56.400 0.028 0.000 0.800 86 E CB -0.605 29.107 29.700 0.021 0.000 0.756 86 E HN 0.184 nan 8.360 nan 0.000 0.449 87 L N 1.908 123.153 121.223 0.037 0.000 2.042 87 L HA -0.107 4.233 4.340 0.000 0.000 0.210 87 L C 2.177 179.070 176.870 0.040 0.000 1.076 87 L CA 2.220 57.082 54.840 0.037 0.000 0.749 87 L CB -1.512 40.564 42.059 0.028 0.000 0.893 87 L HN 0.315 nan 8.230 nan 0.000 0.432 88 G N 0.377 109.201 108.800 0.040 0.000 2.910 88 G HA2 -0.286 3.674 3.960 0.000 0.000 0.206 88 G HA3 -0.286 3.674 3.960 0.000 0.000 0.206 88 G C 1.576 176.516 174.900 0.068 0.000 1.406 88 G CA 1.042 46.169 45.100 0.045 0.000 0.816 88 G HN 0.379 nan 8.290 nan 0.000 0.669 89 I N 0.258 120.875 120.570 0.078 0.000 2.322 89 I HA -0.364 3.806 4.170 0.000 0.000 0.235 89 I C 2.904 179.213 176.117 0.320 0.000 0.967 89 I CA 2.362 63.742 61.300 0.133 0.000 1.260 89 I CB -0.857 37.185 38.000 0.070 0.000 0.968 89 I HN 0.388 nan 8.210 nan 0.000 0.398 90 T N -0.109 114.622 114.554 0.294 0.000 2.685 90 T HA -0.273 4.077 4.350 0.000 0.000 0.268 90 T C 1.746 176.403 174.700 -0.072 0.000 1.034 90 T CA 2.050 64.381 62.100 0.385 0.000 1.149 90 T CB -0.200 68.797 68.868 0.216 0.000 0.860 90 T HN 0.545 nan 8.240 nan 0.000 0.449 91 A N 2.827 125.615 122.820 -0.052 0.000 1.835 91 A HA 0.030 4.350 4.320 0.000 0.000 0.215 91 A C 2.382 179.858 177.584 -0.181 0.000 1.199 91 A CA 1.822 53.783 52.037 -0.127 0.000 0.615 91 A CB -1.151 17.827 19.000 -0.037 0.000 0.838 91 A HN 0.609 nan 8.150 nan 0.000 0.444 92 L N 0.987 122.185 121.223 -0.041 0.000 1.978 92 L HA -0.243 4.097 4.340 0.000 0.000 0.218 92 L C 2.313 179.202 176.870 0.032 0.000 1.075 92 L CA 3.168 58.022 54.840 0.024 0.000 0.767 92 L CB -1.860 40.247 42.059 0.079 0.000 0.890 92 L HN 0.791 nan 8.230 nan 0.000 0.434 93 H N 0.384 119.462 119.070 0.013 0.000 4.194 93 H HA -0.173 4.383 4.556 0.000 0.000 0.297 93 H C 2.301 177.637 175.328 0.014 0.000 0.993 93 H CA 0.923 56.978 56.048 0.012 0.000 1.028 93 H CB -1.114 28.651 29.762 0.005 0.000 1.963 93 H HN 0.312 nan 8.280 nan 0.000 1.278 94 I N 1.114 121.318 120.570 -0.610 0.000 2.500 94 I HA -0.481 3.689 4.170 0.000 0.000 0.236 94 I C 2.433 178.474 176.117 -0.126 0.000 0.933 94 I CA 2.952 64.099 61.300 -0.254 0.000 1.250 94 I CB -0.198 37.633 38.000 -0.282 0.000 0.957 94 I HN 0.520 nan 8.210 nan 0.000 0.405 95 K N -0.564 119.750 120.400 -0.144 0.000 2.005 95 K HA -0.038 4.283 4.320 0.000 0.000 0.206 95 K C 1.886 178.466 176.600 -0.034 0.000 1.044 95 K CA 1.549 57.794 56.287 -0.071 0.000 0.942 95 K CB -0.173 32.287 32.500 -0.066 0.000 0.727 95 K HN 0.264 nan 8.250 nan 0.000 0.439 96 L N -0.367 120.839 121.223 -0.028 0.000 2.200 96 L HA 0.141 4.482 4.340 0.000 0.000 0.200 96 L C 0.473 177.356 176.870 0.022 0.000 1.072 96 L CA 0.290 55.132 54.840 0.004 0.000 0.787 96 L CB -0.001 42.068 42.059 0.017 0.000 0.957 96 L HN 0.201 nan 8.230 nan 0.000 0.459 97 R N -0.311 120.207 120.500 0.030 0.000 2.506 97 R HA -0.044 4.297 4.340 0.000 0.000 0.325 97 R C -1.115 175.234 176.300 0.081 0.000 1.002 97 R CA 0.342 56.480 56.100 0.063 0.000 0.620 97 R CB -1.338 28.995 30.300 0.055 0.000 1.773 97 R HN 0.247 nan 8.270 nan 0.000 0.429 98 A N 1.644 124.519 122.820 0.091 0.000 2.294 98 A HA 0.716 5.036 4.320 0.000 0.000 0.330 98 A C 0.721 178.354 177.584 0.083 0.000 1.133 98 A CA 0.315 52.406 52.037 0.090 0.000 0.836 98 A CB 1.915 20.963 19.000 0.080 0.000 1.190 98 A HN 0.622 nan 8.150 nan 0.000 0.492 99 T N 0.065 114.659 114.554 0.065 0.000 3.358 99 T HA 0.304 4.654 4.350 0.000 0.000 0.263 99 T C 0.947 175.637 174.700 -0.017 0.000 0.998 99 T CA 0.911 63.024 62.100 0.022 0.000 1.130 99 T CB -0.615 68.261 68.868 0.014 0.000 1.165 99 T HN 1.199 nan 8.240 nan 0.000 0.426 100 G N 0.502 109.303 108.800 0.002 0.000 2.380 100 G HA2 0.524 4.484 3.960 0.000 0.000 0.262 100 G HA3 0.524 4.484 3.960 0.000 0.000 0.262 100 G C -0.016 174.786 174.900 -0.164 0.000 1.243 100 G CA 0.250 45.305 45.100 -0.074 0.000 0.865 100 G HN 0.668 nan 8.290 nan 0.000 0.513 101 G N 0.037 108.706 108.800 -0.220 0.000 2.753 101 G HA2 0.441 4.401 3.960 0.000 0.000 0.297 101 G HA3 0.441 4.401 3.960 0.000 0.000 0.297 101 G C -0.950 173.781 174.900 -0.282 0.000 1.430 101 G CA -0.683 44.267 45.100 -0.251 0.000 1.040 101 G HN 0.668 nan 8.290 nan 0.000 0.530 102 N N 1.456 119.952 118.700 -0.339 0.000 2.438 102 N HA 0.422 5.162 4.740 0.000 0.000 0.282 102 N C -0.454 174.891 175.510 -0.275 0.000 1.037 102 N CA -0.812 52.062 53.050 -0.294 0.000 0.942 102 N CB 1.902 40.212 38.487 -0.296 0.000 1.136 102 N HN 0.419 nan 8.380 nan 0.000 0.481 103 K N 1.573 121.842 120.400 -0.219 0.000 2.201 103 K HA 0.544 4.864 4.320 0.000 0.000 0.278 103 K C 0.346 176.803 176.600 -0.238 0.000 1.027 103 K CA -0.240 55.921 56.287 -0.209 0.000 0.909 103 K CB 0.944 33.365 32.500 -0.131 0.000 1.062 103 K HN 0.850 nan 8.250 nan 0.000 0.465 104 T N 1.635 116.001 114.554 -0.314 0.000 2.881 104 T HA 0.506 4.857 4.350 0.000 0.000 0.290 104 T C -0.231 174.400 174.700 -0.114 0.000 1.000 104 T CA -0.885 61.057 62.100 -0.262 0.000 0.978 104 T CB 0.887 69.476 68.868 -0.465 0.000 0.997 104 T HN 0.422 nan 8.240 nan 0.000 0.443 105 K N 0.670 121.053 120.400 -0.028 0.000 2.400 105 K HA 0.903 5.223 4.320 0.000 0.000 0.246 105 K C -0.494 176.134 176.600 0.046 0.000 0.995 105 K CA -0.803 55.500 56.287 0.026 0.000 0.840 105 K CB 1.984 34.488 32.500 0.006 0.000 1.293 105 K HN 0.382 nan 8.250 nan 0.000 0.445 106 T N 0.591 115.176 114.554 0.052 0.000 2.919 106 T HA 0.515 4.866 4.350 0.000 0.000 0.282 106 T C -2.456 172.246 174.700 0.003 0.000 1.020 106 T CA -2.286 59.835 62.100 0.035 0.000 0.994 106 T CB 1.013 69.912 68.868 0.051 0.000 1.180 106 T HN 0.634 nan 8.240 nan 0.000 0.566 107 P HA 0.118 nan 4.420 nan 0.000 0.273 107 P C -0.062 177.225 177.300 -0.022 0.000 1.252 107 P CA -0.112 62.977 63.100 -0.017 0.000 0.809 107 P CB -0.177 31.510 31.700 -0.022 0.000 1.017 108 G N 0.418 109.206 108.800 -0.019 0.000 2.361 108 G HA2 0.461 4.421 3.960 0.000 0.000 0.260 108 G HA3 0.461 4.421 3.960 0.000 0.000 0.260 108 G C -2.358 172.529 174.900 -0.022 0.000 1.261 108 G CA -0.615 44.475 45.100 -0.017 0.000 0.897 108 G HN 0.444 nan 8.290 nan 0.000 0.499 109 P HA 0.345 nan 4.420 nan 0.000 0.294 109 P C 0.849 178.142 177.300 -0.011 0.000 1.297 109 P CA -0.442 62.648 63.100 -0.017 0.000 1.025 109 P CB 2.147 33.840 31.700 -0.012 0.000 1.457 110 G N 0.271 109.065 108.800 -0.010 0.000 2.402 110 G HA2 -0.182 3.779 3.960 0.000 0.000 0.216 110 G HA3 -0.182 3.779 3.960 0.000 0.000 0.216 110 G C 1.442 176.340 174.900 -0.004 0.000 1.162 110 G CA 1.045 46.140 45.100 -0.008 0.000 0.777 110 G HN 0.588 nan 8.290 nan 0.000 0.539 111 A N 0.144 122.964 122.820 -0.000 0.000 2.067 111 A HA -0.035 4.285 4.320 0.000 0.000 0.219 111 A C 2.201 179.789 177.584 0.007 0.000 1.158 111 A CA 1.878 53.919 52.037 0.006 0.000 0.661 111 A CB -0.397 18.611 19.000 0.014 0.000 0.801 111 A HN 0.493 nan 8.150 nan 0.000 0.452 112 Q N -0.003 119.799 119.800 0.004 0.000 2.045 112 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 112 Q C 2.186 178.186 176.000 0.000 0.000 0.991 112 Q CA 2.197 58.002 55.803 0.005 0.000 0.851 112 Q CB -0.201 28.537 28.738 -0.001 0.000 0.911 112 Q HN 0.585 nan 8.270 nan 0.000 0.418 113 S N 0.248 115.946 115.700 -0.004 0.000 2.355 113 S HA -0.110 4.360 4.470 0.000 0.000 0.222 113 S C 1.969 176.565 174.600 -0.007 0.000 1.031 113 S CA 0.991 59.186 58.200 -0.007 0.000 0.993 113 S CB -0.380 62.816 63.200 -0.008 0.000 0.859 113 S HN 0.588 nan 8.310 nan 0.000 0.453 114 A N 1.278 124.096 122.820 -0.004 0.000 1.972 114 A HA -0.005 4.316 4.320 0.000 0.000 0.219 114 A C 2.072 179.656 177.584 -0.001 0.000 1.169 114 A CA 1.030 53.065 52.037 -0.003 0.000 0.635 114 A CB -0.687 18.313 19.000 -0.000 0.000 0.810 114 A HN 0.454 nan 8.150 nan 0.000 0.446 115 L N -1.137 120.088 121.223 0.003 0.000 2.017 115 L HA -0.190 4.150 4.340 0.000 0.000 0.208 115 L C 2.824 179.693 176.870 -0.002 0.000 1.073 115 L CA 1.894 56.738 54.840 0.007 0.000 0.745 115 L CB -0.462 41.607 42.059 0.017 0.000 0.894 115 L HN 0.475 nan 8.230 nan 0.000 0.432 116 R N 0.282 120.776 120.500 -0.009 0.000 2.075 116 R HA -0.144 4.196 4.340 0.000 0.000 0.232 116 R C 2.344 178.630 176.300 -0.022 0.000 1.126 116 R CA 1.326 57.414 56.100 -0.020 0.000 0.963 116 R CB -0.229 30.057 30.300 -0.023 0.000 0.858 116 R HN 0.317 nan 8.270 nan 0.000 0.435 117 A N 1.083 123.892 122.820 -0.018 0.000 1.908 117 A HA -0.170 4.150 4.320 0.000 0.000 0.218 117 A C 2.065 179.636 177.584 -0.021 0.000 1.181 117 A CA 1.182 53.207 52.037 -0.019 0.000 0.627 117 A CB -0.528 18.463 19.000 -0.015 0.000 0.818 117 A HN 0.346 nan 8.150 nan 0.000 0.445 118 L N -0.583 120.630 121.223 -0.017 0.000 2.141 118 L HA -0.087 4.253 4.340 0.000 0.000 0.209 118 L C 2.871 179.726 176.870 -0.025 0.000 1.094 118 L CA 1.504 56.334 54.840 -0.018 0.000 0.763 118 L CB -0.465 41.589 42.059 -0.010 0.000 0.908 118 L HN 0.391 nan 8.230 nan 0.000 0.437 119 A N -0.620 122.184 122.820 -0.026 0.000 1.978 119 A HA -0.247 4.073 4.320 0.000 0.000 0.220 119 A C 2.480 180.036 177.584 -0.046 0.000 1.170 119 A CA 1.715 53.731 52.037 -0.035 0.000 0.636 119 A CB -0.592 18.385 19.000 -0.039 0.000 0.810 119 A HN 0.394 nan 8.150 nan 0.000 0.448 120 R N 0.008 120.481 120.500 -0.045 0.000 2.066 120 R HA -0.103 4.237 4.340 0.000 0.000 0.232 120 R C 2.139 178.407 176.300 -0.054 0.000 1.131 120 R CA 1.938 58.008 56.100 -0.050 0.000 0.955 120 R CB -0.785 29.488 30.300 -0.044 0.000 0.851 120 R HN 0.458 nan 8.270 nan 0.000 0.432 121 S N -0.035 115.637 115.700 -0.047 0.000 2.607 121 S HA 0.077 4.547 4.470 0.000 0.000 0.224 121 S C 1.703 176.264 174.600 -0.064 0.000 0.969 121 S CA 0.643 58.813 58.200 -0.050 0.000 0.927 121 S CB -0.274 62.904 63.200 -0.037 0.000 0.772 121 S HN 0.560 nan 8.310 nan 0.000 0.533 122 G N -0.068 108.690 108.800 -0.070 0.000 2.471 122 G HA2 0.151 4.111 3.960 0.000 0.000 0.219 122 G HA3 0.151 4.111 3.960 0.000 0.000 0.219 122 G C 0.758 175.569 174.900 -0.147 0.000 1.125 122 G CA 0.831 45.877 45.100 -0.091 0.000 0.775 122 G HN 0.432 nan 8.290 nan 0.000 0.548 123 M N -1.618 117.906 119.600 -0.125 0.000 2.818 123 M HA -0.137 4.343 4.480 0.000 0.000 0.194 123 M C 0.329 176.549 176.300 -0.132 0.000 0.586 123 M CA 0.220 55.437 55.300 -0.138 0.000 0.664 123 M CB -1.889 30.599 32.600 -0.186 0.000 2.418 123 M HN 0.307 nan 8.290 nan 0.000 0.517 124 K N 0.573 120.910 120.400 -0.106 0.000 2.156 124 K HA 0.790 5.110 4.320 0.000 0.000 0.254 124 K C -0.705 175.843 176.600 -0.087 0.000 0.950 124 K CA -0.619 55.619 56.287 -0.082 0.000 0.849 124 K CB 1.231 33.694 32.500 -0.061 0.000 1.100 124 K HN 0.315 nan 8.250 nan 0.000 0.434 125 I N 3.202 123.717 120.570 -0.093 0.000 2.291 125 I HA 0.369 4.539 4.170 0.000 0.000 0.290 125 I C -0.001 176.056 176.117 -0.101 0.000 1.050 125 I CA -0.352 60.887 61.300 -0.101 0.000 1.245 125 I CB 0.557 38.483 38.000 -0.123 0.000 1.405 125 I HN 0.768 nan 8.210 nan 0.000 0.478 126 G N 6.481 115.226 108.800 -0.092 0.000 2.346 126 G HA2 0.002 3.962 3.960 0.000 0.000 0.275 126 G HA3 0.002 3.962 3.960 0.000 0.000 0.275 126 G C 0.706 175.545 174.900 -0.101 0.000 1.190 126 G CA -0.293 44.748 45.100 -0.097 0.000 1.015 126 G HN 0.862 nan 8.290 nan 0.000 0.441 127 R N 2.514 122.932 120.500 -0.136 0.000 2.062 127 R HA 0.166 4.506 4.340 0.000 0.000 0.231 127 R C 0.895 177.132 176.300 -0.105 0.000 1.136 127 R CA 1.020 57.039 56.100 -0.134 0.000 0.948 127 R CB -0.005 30.158 30.300 -0.229 0.000 0.845 127 R HN 0.577 nan 8.270 nan 0.000 0.430 128 I N -0.784 119.716 120.570 -0.117 0.000 3.093 128 I HA 0.235 4.406 4.170 0.000 0.000 0.308 128 I C -1.715 174.346 176.117 -0.094 0.000 1.303 128 I CA -0.894 60.354 61.300 -0.086 0.000 0.975 128 I CB 2.325 40.286 38.000 -0.065 0.000 1.286 128 I HN 0.063 nan 8.210 nan 0.000 0.459 129 E N 3.053 123.210 120.200 -0.071 0.000 2.224 129 E HA 0.351 4.702 4.350 0.000 0.000 0.265 129 E C -1.893 174.674 176.600 -0.056 0.000 0.878 129 E CA -0.621 55.737 56.400 -0.070 0.000 0.759 129 E CB 2.189 31.856 29.700 -0.054 0.000 1.164 129 E HN 0.396 nan 8.360 nan 0.000 0.414 130 D N 2.069 122.430 120.400 -0.065 0.000 2.649 130 D HA 0.332 4.973 4.640 0.000 0.000 0.249 130 D C -1.284 174.992 176.300 -0.039 0.000 1.112 130 D CA -0.542 53.429 54.000 -0.048 0.000 0.850 130 D CB 1.658 42.424 40.800 -0.058 0.000 1.399 130 D HN 0.046 nan 8.370 nan 0.000 0.503 131 V N 2.487 122.389 119.914 -0.020 0.000 2.612 131 V HA 0.702 4.822 4.120 0.000 0.000 0.301 131 V C 0.513 176.608 176.094 0.002 0.000 1.046 131 V CA -0.517 61.778 62.300 -0.009 0.000 0.946 131 V CB 1.738 33.556 31.823 -0.008 0.000 1.003 131 V HN 0.780 nan 8.190 nan 0.000 0.459 132 T N 3.758 118.321 114.554 0.016 0.000 4.843 132 T HA 0.189 4.539 4.350 0.000 0.000 0.225 132 T C -1.586 173.137 174.700 0.038 0.000 0.923 132 T CA -0.104 62.012 62.100 0.027 0.000 1.212 132 T CB 0.210 69.100 68.868 0.036 0.000 0.775 132 T HN 0.620 nan 8.240 nan 0.000 0.499 133 P HA 0.199 nan 4.420 nan 0.000 0.202 133 P C -0.044 177.270 177.300 0.024 0.000 1.171 133 P CA 0.624 63.737 63.100 0.021 0.000 0.925 133 P CB 0.443 32.147 31.700 0.007 0.000 0.760 134 V N -2.539 117.383 119.914 0.014 0.000 2.881 134 V HA 0.465 4.585 4.120 0.000 0.000 0.275 134 V C -2.345 173.752 176.094 0.006 0.000 1.518 134 V CA -0.493 61.816 62.300 0.014 0.000 0.936 134 V CB 1.090 32.919 31.823 0.012 0.000 1.165 134 V HN 0.243 nan 8.190 nan 0.000 0.447 135 P HA 0.818 nan 4.420 nan 0.000 0.289 135 P C -0.079 177.221 177.300 -0.000 0.000 1.299 135 P CA 0.627 63.729 63.100 0.002 0.000 0.766 135 P CB 0.830 nan 31.700 nan 0.000 1.226 136 T N -1.853 112.700 114.554 -0.002 0.000 2.856 136 T HA 0.539 4.889 4.350 0.000 0.000 0.292 136 T C 0.505 175.205 174.700 0.000 0.000 0.980 136 T CA 0.701 62.800 62.100 -0.002 0.000 1.091 136 T CB -0.260 nan 68.868 nan 0.000 0.936 136 T HN 0.527 nan 8.240 nan 0.000 0.503 137 D N 0.533 120.934 120.400 0.001 0.000 2.530 137 D HA 0.587 5.227 4.640 0.000 0.000 0.253 137 D C 0.774 177.076 176.300 0.003 0.000 1.338 137 D CA 0.859 54.860 54.000 0.003 0.000 0.806 137 D CB -0.999 nan 40.800 nan 0.000 1.160 137 D HN 1.844 nan 8.370 nan 0.000 0.514 138 S N -1.249 114.452 115.700 0.002 0.000 4.018 138 S HA 0.379 4.849 4.470 0.000 0.000 0.314 138 S C 0.927 175.527 174.600 0.002 0.000 1.088 138 S CA 1.032 59.233 58.200 0.002 0.000 0.854 138 S CB -2.467 nan 63.200 nan 0.000 0.847 138 S HN 1.683 nan 8.310 nan 0.000 0.558 139 T N 0.577 115.131 114.554 0.001 0.000 3.591 139 T HA 0.672 5.022 4.350 0.000 0.000 0.232 139 T C 0.776 175.476 174.700 -0.000 0.000 1.116 139 T CA 0.984 63.084 62.100 0.000 0.000 1.063 139 T CB -0.787 nan 68.868 nan 0.000 1.227 139 T HN 1.888 nan 8.240 nan 0.000 0.685 140 R N 1.035 121.535 120.500 0.000 0.000 4.559 140 R HA 0.585 4.925 4.340 0.000 0.000 0.177 140 R C 0.482 176.781 176.300 -0.000 0.000 1.875 140 R CA 0.312 56.412 56.100 -0.000 0.000 1.509 140 R CB -1.325 nan 30.300 nan 0.000 1.395 140 R HN 1.061 nan 8.270 nan 0.000 0.830 141 R N -0.328 120.172 120.500 -0.001 0.000 2.564 141 R HA 0.632 4.972 4.340 0.000 0.000 0.284 141 R C 1.478 177.778 176.300 -0.001 0.000 1.031 141 R CA 0.204 56.304 56.100 -0.000 0.000 0.904 141 R CB 0.006 nan 30.300 nan 0.000 1.199 141 R HN 1.245 nan 8.270 nan 0.000 0.443 142 K N 0.537 120.936 120.400 -0.001 0.000 2.893 142 K HA -0.248 4.072 4.320 0.000 0.000 0.199 142 K C 2.116 178.715 176.600 -0.001 0.000 0.935 142 K CA 3.307 59.594 56.287 -0.001 0.000 0.816 142 K CB -1.806 nan 32.500 nan 0.000 1.415 142 K HN 2.184 nan 8.250 nan 0.000 0.534 143 G N 0.298 109.097 108.800 -0.001 0.000 3.024 143 G HA2 0.324 4.284 3.960 0.000 0.000 0.202 143 G HA3 0.324 4.284 3.960 0.000 0.000 0.202 143 G C 1.625 176.524 174.900 -0.002 0.000 1.195 143 G CA 0.678 45.778 45.100 -0.001 0.000 0.924 143 G HN 1.790 nan 8.290 nan 0.000 0.500 144 G N -0.810 107.989 108.800 -0.003 0.000 2.475 144 G HA2 -0.240 3.720 3.960 0.000 0.000 0.321 144 G HA3 -0.240 3.720 3.960 0.000 0.000 0.321 144 G C 1.459 176.356 174.900 -0.005 0.000 0.922 144 G CA 1.539 46.636 45.100 -0.004 0.000 0.843 144 G HN 1.121 nan 8.290 nan 0.000 0.511 145 R N -1.462 119.035 120.500 -0.004 0.000 2.224 145 R HA -0.281 4.059 4.340 0.000 0.000 0.255 145 R C 2.799 179.095 176.300 -0.006 0.000 1.130 145 R CA 3.914 60.011 56.100 -0.005 0.000 0.957 145 R CB -1.812 nan 30.300 nan 0.000 0.907 145 R HN 1.685 nan 8.270 nan 0.000 0.446 146 R N -0.368 120.129 120.500 -0.005 0.000 2.083 146 R HA 0.045 4.385 4.340 0.000 0.000 0.237 146 R C 3.152 179.448 176.300 -0.007 0.000 1.137 146 R CA 2.195 58.292 56.100 -0.005 0.000 0.951 146 R CB -2.001 nan 30.300 nan 0.000 0.851 146 R HN 0.958 nan 8.270 nan 0.000 0.434 147 G N 0.061 108.857 108.800 -0.008 0.000 2.442 147 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 147 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 147 G C 2.051 176.944 174.900 -0.012 0.000 1.141 147 G CA 2.162 47.257 45.100 -0.009 0.000 0.763 147 G HN 0.844 nan 8.290 nan 0.000 0.554 148 R N 0.039 120.531 120.500 -0.014 0.000 2.105 148 R HA 0.222 4.562 4.340 0.000 0.000 0.239 148 R C 1.893 178.179 176.300 -0.023 0.000 1.135 148 R CA 2.081 58.170 56.100 -0.019 0.000 0.967 148 R CB -1.438 nan 30.300 nan 0.000 0.861 148 R HN 0.780 nan 8.270 nan 0.000 0.442 149 R N -0.090 120.399 120.500 -0.018 0.000 2.438 149 R HA 0.730 5.070 4.340 0.000 0.000 0.287 149 R C 0.927 177.218 176.300 -0.014 0.000 1.077 149 R CA 0.292 56.382 56.100 -0.017 0.000 1.034 149 R CB -1.113 nan 30.300 nan 0.000 0.993 149 R HN 1.209 nan 8.270 nan 0.000 0.459 150 L N 0.000 121.214 121.223 -0.014 0.000 2.949 150 L HA 0.000 4.340 4.340 0.000 0.000 0.249 150 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 150 L CB 0.000 nan 42.059 nan 0.000 0.961 150 L HN 0.000 nan 8.230 nan 0.000 0.502