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 2h47_1_B DATA FIRST_RESID 12 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LAKN 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.317 175.328 -0.019 0.000 0.993 12 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 12 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 13 I N 0.799 121.374 120.570 0.008 0.000 2.876 13 I HA 0.056 4.226 4.170 -0.000 0.000 0.264 13 I C 1.470 177.421 176.117 -0.277 0.000 1.204 13 I CA 1.132 62.365 61.300 -0.113 0.000 1.485 13 I CB -0.123 37.859 38.000 -0.029 0.000 1.103 13 I HN 0.383 nan 8.210 nan 0.000 0.446 14 S N 1.243 116.551 115.700 -0.653 0.000 2.603 14 S HA 0.130 4.600 4.470 -0.000 0.000 0.229 14 S C 1.599 176.026 174.600 -0.289 0.000 0.972 14 S CA 0.353 58.211 58.200 -0.570 0.000 0.935 14 S CB -0.603 62.059 63.200 -0.896 0.000 0.769 14 S HN 0.606 nan 8.310 nan 0.000 0.536 15 L N 1.170 122.257 121.223 -0.227 0.000 2.590 15 L HA 0.270 4.610 4.340 -0.000 0.000 0.227 15 L C 0.503 177.375 176.870 0.004 0.000 1.099 15 L CA 0.141 54.942 54.840 -0.065 0.000 0.872 15 L CB -0.361 41.649 42.059 -0.081 0.000 1.088 15 L HN 0.581 nan 8.230 nan 0.000 0.479 16 N N -0.714 117.984 118.700 -0.003 0.000 2.626 16 N HA 0.234 4.974 4.740 -0.000 0.000 0.242 16 N C -2.384 173.139 175.510 0.022 0.000 1.005 16 N CA -1.514 51.544 53.050 0.012 0.000 0.905 16 N CB 1.731 40.220 38.487 0.003 0.000 1.128 16 N HN -0.235 nan 8.380 nan 0.000 0.512 17 P HA -0.203 nan 4.420 nan 0.000 0.217 17 P C 0.767 178.051 177.300 -0.027 0.000 1.151 17 P CA 1.096 64.208 63.100 0.020 0.000 0.849 17 P CB 0.197 31.918 31.700 0.035 0.000 0.787 18 D N -1.022 119.371 120.400 -0.011 0.000 2.218 18 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 18 D C 1.386 177.673 176.300 -0.021 0.000 1.007 18 D CA 1.179 55.170 54.000 -0.015 0.000 0.879 18 D CB -0.420 40.377 40.800 -0.006 0.000 0.918 18 D HN 0.197 nan 8.370 nan 0.000 0.449 19 L N -1.316 119.895 121.223 -0.020 0.000 2.693 19 L HA 0.388 4.728 4.340 -0.000 0.000 0.235 19 L C 1.120 177.972 176.870 -0.030 0.000 1.127 19 L CA -0.370 54.457 54.840 -0.021 0.000 0.914 19 L CB 0.217 42.268 42.059 -0.013 0.000 1.193 19 L HN -0.082 nan 8.230 nan 0.000 0.502 20 A N 0.293 123.086 122.820 -0.046 0.000 2.256 20 A HA 0.216 4.536 4.320 -0.000 0.000 0.276 20 A C -0.078 177.465 177.584 -0.067 0.000 1.259 20 A CA -0.206 51.795 52.037 -0.059 0.000 0.813 20 A CB -0.053 18.889 19.000 -0.097 0.000 1.200 20 A HN 0.328 nan 8.150 nan 0.000 0.506 21 N N -0.161 118.496 118.700 -0.071 0.000 2.426 21 N HA 0.270 5.010 4.740 -0.000 0.000 0.257 21 N C 0.989 176.444 175.510 -0.092 0.000 1.002 21 N CA 0.225 53.240 53.050 -0.060 0.000 0.942 21 N CB 1.042 39.510 38.487 -0.033 0.000 1.112 21 N HN 0.770 nan 8.380 nan 0.000 0.499 22 E N 1.575 121.727 120.200 -0.081 0.000 2.253 22 E HA -0.373 3.977 4.350 -0.000 0.000 0.202 22 E C 0.391 176.942 176.600 -0.081 0.000 1.014 22 E CA 1.366 57.712 56.400 -0.090 0.000 0.823 22 E CB 0.065 29.730 29.700 -0.059 0.000 0.736 22 E HN 0.525 nan 8.360 nan 0.000 0.478 23 D N 0.555 120.922 120.400 -0.056 0.000 2.182 23 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 23 D C 1.698 177.977 176.300 -0.035 0.000 0.986 23 D CA 0.999 54.978 54.000 -0.034 0.000 0.847 23 D CB 0.102 40.892 40.800 -0.017 0.000 0.942 23 D HN 0.321 nan 8.370 nan 0.000 0.467 24 E N -0.336 119.825 120.200 -0.064 0.000 2.389 24 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 24 E C 2.099 178.583 176.600 -0.192 0.000 0.978 24 E CA 0.062 56.432 56.400 -0.050 0.000 0.912 24 E CB 0.797 30.500 29.700 0.006 0.000 0.907 24 E HN 0.127 nan 8.360 nan 0.000 0.494 25 V N 1.901 121.592 119.914 -0.370 0.000 3.305 25 V HA -0.062 4.058 4.120 -0.000 0.000 0.269 25 V C 1.132 177.101 176.094 -0.209 0.000 1.157 25 V CA 0.948 62.831 62.300 -0.693 0.000 1.157 25 V CB -0.436 31.051 31.823 -0.559 0.000 0.772 25 V HN 0.122 nan 8.190 nan 0.000 0.498 26 N N -0.329 118.317 118.700 -0.089 0.000 2.203 26 N HA 0.130 4.870 4.740 -0.000 0.000 0.207 26 N C 0.600 176.129 175.510 0.033 0.000 1.130 26 N CA 0.179 53.221 53.050 -0.012 0.000 0.861 26 N CB 0.873 39.344 38.487 -0.027 0.000 1.005 26 N HN 0.399 nan 8.380 nan 0.000 0.507 27 S N -0.529 115.217 115.700 0.076 0.000 2.585 27 S HA 0.172 4.642 4.470 -0.000 0.000 0.277 27 S C 1.413 176.135 174.600 0.202 0.000 1.241 27 S CA -0.538 57.731 58.200 0.115 0.000 1.041 27 S CB 0.840 64.112 63.200 0.120 0.000 0.987 27 S HN 0.291 nan 8.310 nan 0.000 0.512 28 c N 2.456 121.139 118.600 0.139 0.000 2.472 28 c HA 0.082 4.652 4.570 -0.000 0.000 0.278 28 c C 1.824 176.029 174.090 0.192 0.000 1.447 28 c CA -0.062 56.351 56.329 0.140 0.000 1.773 28 c CB -1.187 41.360 42.510 0.061 0.000 1.793 28 c HN 0.807 nan 8.230 nan 0.000 0.544 29 D N -0.801 119.713 120.400 0.191 0.000 2.323 29 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 29 D C 0.635 177.083 176.300 0.246 0.000 0.973 29 D CA 0.112 54.223 54.000 0.185 0.000 0.874 29 D CB -0.224 40.667 40.800 0.153 0.000 0.930 29 D HN 0.625 nan 8.370 nan 0.000 0.521 30 Y N 2.763 123.135 120.300 0.119 0.000 2.881 30 Y HA -0.219 4.331 4.550 -0.000 0.000 0.335 30 Y C 1.885 177.747 175.900 -0.063 0.000 1.263 30 Y CA -0.725 57.382 58.100 0.011 0.000 1.572 30 Y CB 0.543 38.910 38.460 -0.154 0.000 1.237 30 Y HN 0.120 nan 8.280 nan 0.000 0.568 31 W N 6.867 127.929 121.300 -0.396 0.000 2.304 31 W HA -0.304 4.356 4.660 -0.000 0.000 0.315 31 W C 1.313 177.621 176.519 -0.351 0.000 1.233 31 W CA 1.788 58.935 57.345 -0.330 0.000 1.261 31 W CB -0.762 28.510 29.460 -0.314 0.000 1.150 31 W HN 0.689 nan 8.180 nan 0.000 0.494 32 R N 0.505 119.921 120.500 -1.808 0.000 2.328 32 R HA -0.034 4.306 4.340 -0.000 0.000 0.206 32 R C 0.683 176.720 176.300 -0.438 0.000 0.990 32 R CA 1.081 56.374 56.100 -1.345 0.000 1.085 32 R CB -0.913 28.316 30.300 -1.784 0.000 0.998 32 R HN 0.169 nan 8.270 nan 0.000 0.484 33 H N -0.054 118.930 119.070 -0.144 0.000 2.528 33 H HA 0.085 4.641 4.556 -0.000 0.000 0.282 33 H C 1.530 176.857 175.328 -0.002 0.000 1.097 33 H CA -0.655 55.418 56.048 0.041 0.000 1.121 33 H CB 0.218 30.010 29.762 0.050 0.000 1.590 33 H HN 0.441 nan 8.280 nan 0.000 0.553 34 c N 0.158 118.839 118.600 0.135 0.000 2.413 34 c HA 0.224 4.794 4.570 -0.000 0.000 0.292 34 c C 1.754 175.862 174.090 0.030 0.000 1.435 34 c CA 0.660 57.049 56.329 0.101 0.000 1.791 34 c CB -1.027 41.567 42.510 0.139 0.000 1.784 34 c HN 0.473 nan 8.230 nan 0.000 0.548 35 A N -0.149 122.623 122.820 -0.080 0.000 2.610 35 A HA 0.611 4.931 4.320 -0.000 0.000 0.290 35 A C -0.097 177.097 177.584 -0.650 0.000 1.001 35 A CA -0.077 51.807 52.037 -0.255 0.000 1.004 35 A CB 0.007 18.968 19.000 -0.064 0.000 1.220 35 A HN 0.341 nan 8.150 nan 0.000 0.507 36 V N 0.942 120.537 119.914 -0.531 0.000 2.439 36 V HA 0.427 4.547 4.120 -0.000 0.000 0.282 36 V C -0.601 175.306 176.094 -0.312 0.000 1.039 36 V CA -0.168 61.826 62.300 -0.511 0.000 0.913 36 V CB 1.551 33.176 31.823 -0.331 0.000 0.983 36 V HN 0.506 nan 8.190 nan 0.000 0.460 37 D N 3.119 123.332 120.400 -0.311 0.000 2.363 37 D HA 0.624 5.264 4.640 -0.000 0.000 0.258 37 D C 0.080 176.172 176.300 -0.348 0.000 1.259 37 D CA 0.533 54.358 54.000 -0.291 0.000 0.921 37 D CB 0.773 41.404 40.800 -0.283 0.000 1.201 37 D HN 0.758 nan 8.370 nan 0.000 0.524 38 G N 0.949 109.546 108.800 -0.338 0.000 2.485 38 G HA2 0.340 4.300 3.960 -0.000 0.000 0.182 38 G HA3 0.340 4.300 3.960 -0.000 0.000 0.182 38 G C -1.545 173.072 174.900 -0.473 0.000 1.172 38 G CA -0.778 44.095 45.100 -0.379 0.000 0.996 38 G HN 0.150 nan 8.290 nan 0.000 0.496 39 F N 0.852 120.890 119.950 0.148 0.000 2.507 39 F HA 0.578 5.104 4.527 -0.000 0.000 0.325 39 F C 0.372 176.129 175.800 -0.072 0.000 1.116 39 F CA -0.792 57.198 58.000 -0.017 0.000 0.930 39 F CB 2.115 41.059 39.000 -0.093 0.000 1.146 39 F HN 0.139 nan 8.300 nan 0.000 0.447 40 L N 3.143 124.394 121.223 0.047 0.000 2.530 40 L HA 0.022 4.361 4.340 -0.000 0.000 0.273 40 L C 0.897 177.752 176.870 -0.026 0.000 1.141 40 L CA -0.352 54.450 54.840 -0.063 0.000 0.905 40 L CB 0.201 42.163 42.059 -0.161 0.000 1.202 40 L HN 0.946 nan 8.230 nan 0.000 0.473 41 c N 0.694 119.286 118.600 -0.013 0.000 2.403 41 c HA -0.202 4.368 4.570 -0.000 0.000 0.279 41 c C 2.818 176.899 174.090 -0.016 0.000 1.269 41 c CA 1.374 57.691 56.329 -0.021 0.000 1.774 41 c CB -0.951 41.571 42.510 0.020 0.000 1.993 41 c HN 1.035 nan 8.230 nan 0.000 0.496 42 S N -1.028 114.667 115.700 -0.008 0.000 2.528 42 S HA -0.147 4.322 4.470 -0.000 0.000 0.244 42 S C 1.002 175.587 174.600 -0.023 0.000 0.982 42 S CA 1.556 59.751 58.200 -0.009 0.000 0.953 42 S CB -0.769 62.429 63.200 -0.003 0.000 0.754 42 S HN 0.734 nan 8.310 nan 0.000 0.529 43 c N 0.128 118.708 118.600 -0.033 0.000 3.000 43 c HA 0.481 5.051 4.570 -0.000 0.000 0.286 43 c C 1.138 175.193 174.090 -0.058 0.000 1.343 43 c CA -0.852 55.454 56.329 -0.039 0.000 1.742 43 c CB -1.454 41.035 42.510 -0.035 0.000 2.200 43 c HN 0.696 nan 8.230 nan 0.000 0.621 44 c N 0.664 119.229 118.600 -0.059 0.000 3.098 44 c HA 0.546 5.116 4.570 -0.000 0.000 0.265 44 c C 1.781 175.871 174.090 -0.001 0.000 1.572 44 c CA 0.415 56.703 56.329 -0.067 0.000 1.788 44 c CB -1.261 41.145 42.510 -0.173 0.000 2.982 44 c HN 0.791 nan 8.230 nan 0.000 0.532 45 G N 0.676 109.472 108.800 -0.006 0.000 2.176 45 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.232 45 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.232 45 G C 0.295 175.200 174.900 0.008 0.000 0.986 45 G CA 0.127 45.229 45.100 0.004 0.000 0.643 45 G HN 0.826 nan 8.290 nan 0.000 0.522 46 G N -1.101 107.705 108.800 0.010 0.000 3.107 46 G HA2 0.922 4.881 3.960 -0.000 0.000 0.232 46 G HA3 0.922 4.881 3.960 -0.000 0.000 0.232 46 G C 0.111 175.016 174.900 0.008 0.000 1.339 46 G CA 0.859 45.968 45.100 0.015 0.000 1.033 46 G HN 1.335 nan 8.290 nan 0.000 0.567 47 T N -4.364 110.199 114.554 0.015 0.000 2.858 47 T HA 0.469 4.818 4.350 -0.000 0.000 0.285 47 T C 1.451 176.172 174.700 0.035 0.000 1.052 47 T CA 0.596 62.705 62.100 0.015 0.000 1.009 47 T CB 1.073 69.947 68.868 0.010 0.000 1.241 47 T HN 0.805 nan 8.240 nan 0.000 0.542 48 T N -1.751 112.832 114.554 0.048 0.000 3.051 48 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 48 T C 1.308 176.055 174.700 0.079 0.000 1.127 48 T CA 1.167 63.325 62.100 0.096 0.000 1.107 48 T CB -0.938 68.016 68.868 0.142 0.000 0.898 48 T HN 0.975 nan 8.240 nan 0.000 0.517 49 T N -0.716 113.867 114.554 0.048 0.000 3.393 49 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 49 T C 0.135 174.850 174.700 0.025 0.000 1.004 49 T CA -0.121 62.000 62.100 0.036 0.000 0.956 49 T CB 0.119 68.998 68.868 0.018 0.000 1.182 49 T HN 0.576 nan 8.240 nan 0.000 0.497 50 T N -1.338 113.234 114.554 0.031 0.000 2.889 50 T HA 0.567 4.917 4.350 -0.000 0.000 0.315 50 T C -0.674 174.047 174.700 0.035 0.000 1.291 50 T CA -0.710 61.404 62.100 0.023 0.000 1.028 50 T CB 1.011 69.887 68.868 0.013 0.000 1.235 50 T HN 0.202 nan 8.240 nan 0.000 0.491 51 c N 3.087 121.707 118.600 0.033 0.000 2.452 51 c HA 0.603 5.173 4.570 -0.000 0.000 0.379 51 c C -2.004 172.111 174.090 0.042 0.000 1.275 51 c CA -0.832 55.526 56.329 0.049 0.000 2.056 51 c CB 0.174 42.711 42.510 0.045 0.000 2.506 51 c HN 0.715 nan 8.230 nan 0.000 0.560 52 P HA 0.115 nan 4.420 nan 0.000 0.267 52 P C -2.447 174.861 177.300 0.014 0.000 1.200 52 P CA -0.445 62.688 63.100 0.055 0.000 0.772 52 P CB -0.180 31.598 31.700 0.129 0.000 0.855 53 P HA -0.093 nan 4.420 nan 0.000 0.261 53 P C 1.026 178.296 177.300 -0.050 0.000 1.165 53 P CA 1.904 64.991 63.100 -0.022 0.000 0.759 53 P CB -0.103 31.585 31.700 -0.020 0.000 0.772 54 G N 1.866 110.636 108.800 -0.050 0.000 2.184 54 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 54 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 54 G C 0.174 175.015 174.900 -0.098 0.000 0.975 54 G CA 0.326 45.383 45.100 -0.072 0.000 0.642 54 G HN 0.805 nan 8.290 nan 0.000 0.536 55 S N 0.059 115.705 115.700 -0.089 0.000 2.462 55 S HA 0.699 5.168 4.470 -0.000 0.000 0.294 55 S C -0.139 174.453 174.600 -0.014 0.000 1.144 55 S CA 0.083 58.232 58.200 -0.085 0.000 1.088 55 S CB 2.150 65.310 63.200 -0.068 0.000 1.009 55 S HN 0.482 nan 8.310 nan 0.000 0.484 56 T N 4.979 119.534 114.554 0.002 0.000 2.771 56 T HA 0.426 4.776 4.350 -0.000 0.000 0.291 56 T C -2.594 172.140 174.700 0.057 0.000 0.954 56 T CA -1.129 60.986 62.100 0.026 0.000 1.045 56 T CB 0.761 69.646 68.868 0.027 0.000 0.917 56 T HN 0.450 nan 8.240 nan 0.000 0.484 57 P HA 0.151 nan 4.420 nan 0.000 0.268 57 P C -0.338 177.013 177.300 0.085 0.000 1.205 57 P CA -0.435 62.698 63.100 0.055 0.000 0.771 57 P CB 0.403 32.097 31.700 -0.011 0.000 0.858 58 S N 3.508 119.304 115.700 0.161 0.000 2.499 58 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 58 S C -1.502 173.241 174.600 0.237 0.000 1.219 58 S CA -1.258 57.076 58.200 0.224 0.000 1.062 58 S CB 0.808 64.202 63.200 0.322 0.000 0.978 58 S HN 0.320 nan 8.310 nan 0.000 0.489 59 P HA -0.021 nan 4.420 nan 0.000 0.218 59 P C 0.988 178.463 177.300 0.291 0.000 1.149 59 P CA 0.800 63.996 63.100 0.160 0.000 0.817 59 P CB -0.218 31.558 31.700 0.127 0.000 0.785 60 I N -2.662 118.095 120.570 0.312 0.000 3.514 60 I HA 0.624 4.794 4.170 -0.000 0.000 0.300 60 I C 0.103 176.230 176.117 0.017 0.000 1.194 60 I CA -0.951 60.490 61.300 0.235 0.000 0.968 60 I CB 1.520 39.755 38.000 0.393 0.000 1.418 60 I HN -0.005 nan 8.210 nan 0.000 0.614 64 G N 1.641 110.520 108.800 0.131 0.000 2.533 64 G HA2 0.716 4.675 3.960 -0.000 0.000 0.304 64 G HA3 0.716 4.675 3.960 -0.000 0.000 0.304 64 G C -1.331 173.637 174.900 0.113 0.000 1.263 64 G CA -0.551 44.679 45.100 0.217 0.000 0.964 64 G HN 0.392 nan 8.290 nan 0.000 0.479 65 T N 0.882 115.514 114.554 0.130 0.000 2.963 65 T HA 0.375 4.725 4.350 -0.000 0.000 0.343 65 T C -0.318 174.490 174.700 0.181 0.000 1.146 65 T CA -0.189 61.989 62.100 0.129 0.000 1.016 65 T CB -0.080 68.846 68.868 0.097 0.000 1.046 65 T HN 0.564 nan 8.240 nan 0.000 0.496 66 c N 2.807 121.551 118.600 0.240 0.000 2.358 66 c HA 0.478 5.048 4.570 -0.000 0.000 0.342 66 c C 0.510 174.869 174.090 0.447 0.000 1.234 66 c CA -0.915 55.605 56.329 0.318 0.000 1.969 66 c CB -0.242 42.433 42.510 0.275 0.000 2.346 66 c HN 0.866 nan 8.230 nan 0.000 0.525 67 H N 2.713 121.953 119.070 0.283 0.000 2.604 67 H HA 0.252 4.808 4.556 -0.000 0.000 0.306 67 H C 0.156 175.578 175.328 0.157 0.000 1.075 67 H CA 0.136 56.306 56.048 0.203 0.000 1.357 67 H CB 0.369 30.198 29.762 0.111 0.000 1.426 67 H HN 0.635 nan 8.280 nan 0.000 0.470 68 N N 6.895 125.300 118.700 -0.493 0.000 2.401 68 N HA 0.048 4.788 4.740 -0.000 0.000 0.255 68 N C -1.926 173.051 175.510 -0.887 0.000 1.110 68 N CA -1.824 50.591 53.050 -1.057 0.000 0.949 68 N CB 1.218 38.880 38.487 -1.376 0.000 1.110 68 N HN 0.534 nan 8.380 nan 0.000 0.490 69 P HA -0.034 nan 4.420 nan 0.000 0.237 69 P C 0.071 177.145 177.300 -0.377 0.000 1.178 69 P CA 0.939 63.802 63.100 -0.394 0.000 0.766 69 P CB 0.352 31.922 31.700 -0.217 0.000 0.876 70 H N 0.699 119.549 119.070 -0.367 0.000 2.451 70 H HA 0.004 4.560 4.556 -0.000 0.000 0.294 70 H C 0.899 176.210 175.328 -0.028 0.000 1.028 70 H CA 1.598 57.540 56.048 -0.177 0.000 1.349 70 H CB -0.212 29.409 29.762 -0.235 0.000 1.444 70 H HN 0.260 nan 8.280 nan 0.000 0.538 71 D N -1.269 119.149 120.400 0.031 0.000 2.593 71 D HA 0.155 4.795 4.640 -0.000 0.000 0.241 71 D C 1.415 177.716 176.300 0.001 0.000 1.257 71 D CA 0.154 54.189 54.000 0.059 0.000 0.828 71 D CB -0.232 40.673 40.800 0.177 0.000 1.049 71 D HN 0.280 nan 8.370 nan 0.000 0.490 72 G N 0.588 109.358 108.800 -0.051 0.000 2.280 72 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.282 72 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.282 72 G C 0.236 175.254 174.900 0.198 0.000 1.000 72 G CA 0.867 46.013 45.100 0.077 0.000 0.751 72 G HN 0.496 nan 8.290 nan 0.000 0.515 73 K N -0.033 120.420 120.400 0.088 0.000 2.185 73 K HA 0.465 4.785 4.320 -0.000 0.000 0.240 73 K C -0.914 175.800 176.600 0.190 0.000 0.983 73 K CA -0.903 55.451 56.287 0.111 0.000 0.873 73 K CB 1.128 33.631 32.500 0.005 0.000 1.118 73 K HN 0.026 nan 8.250 nan 0.000 0.441 74 D N 1.649 122.088 120.400 0.064 0.000 2.349 74 D HA 0.226 4.866 4.640 -0.000 0.000 0.232 74 D C -0.826 175.436 176.300 -0.064 0.000 1.071 74 D CA -0.145 53.948 54.000 0.155 0.000 0.832 74 D CB 0.815 41.688 40.800 0.121 0.000 1.086 74 D HN 0.263 nan 8.370 nan 0.000 0.504 75 Y N 0.468 120.878 120.300 0.182 0.000 2.496 75 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 75 Y C 0.341 176.312 175.900 0.119 0.000 1.140 75 Y CA -1.039 57.165 58.100 0.173 0.000 1.166 75 Y CB 1.577 40.219 38.460 0.305 0.000 1.249 75 Y HN 0.230 nan 8.280 nan 0.000 0.479 76 L N 4.129 125.460 121.223 0.179 0.000 2.272 76 L HA 0.455 4.795 4.340 -0.000 0.000 0.284 76 L C -1.353 175.511 176.870 -0.011 0.000 1.045 76 L CA -0.360 54.518 54.840 0.063 0.000 0.842 76 L CB -0.100 41.970 42.059 0.018 0.000 1.224 76 L HN 0.466 nan 8.230 nan 0.000 0.430 77 I N 3.177 123.682 120.570 -0.108 0.000 2.353 77 I HA 0.230 4.400 4.170 -0.000 0.000 0.293 77 I C 0.390 176.166 176.117 -0.567 0.000 0.992 77 I CA -0.029 61.060 61.300 -0.352 0.000 1.268 77 I CB 1.593 39.286 38.000 -0.512 0.000 1.387 77 I HN 0.468 nan 8.210 nan 0.000 0.478 78 S N 6.283 121.665 115.700 -0.530 0.000 2.433 78 S HA 0.466 4.936 4.470 -0.000 0.000 0.310 78 S C -0.833 173.403 174.600 -0.607 0.000 1.097 78 S CA -0.397 57.493 58.200 -0.516 0.000 1.103 78 S CB 0.182 63.195 63.200 -0.313 0.000 0.992 78 S HN 0.313 nan 8.310 nan 0.000 0.469 79 Y N 5.090 125.234 120.300 -0.260 0.000 2.751 79 Y HA 0.298 4.848 4.550 -0.000 0.000 0.333 79 Y C 0.985 176.765 175.900 -0.200 0.000 1.122 79 Y CA -0.771 57.231 58.100 -0.162 0.000 1.367 79 Y CB 0.173 38.573 38.460 -0.101 0.000 1.242 79 Y HN 0.580 nan 8.280 nan 0.000 0.505 80 H N 2.197 121.320 119.070 0.088 0.000 2.548 80 H HA 0.150 4.706 4.556 -0.000 0.000 0.331 80 H C -0.466 174.978 175.328 0.194 0.000 1.093 80 H CA -0.190 55.921 56.048 0.104 0.000 1.367 80 H CB 1.124 30.920 29.762 0.058 0.000 1.455 80 H HN 0.570 nan 8.280 nan 0.000 0.519 81 D N 1.444 122.071 120.400 0.379 0.000 2.229 81 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 81 D C -0.115 176.356 176.300 0.286 0.000 1.027 81 D CA -0.198 54.039 54.000 0.396 0.000 0.923 81 D CB 1.491 42.609 40.800 0.530 0.000 1.174 81 D HN 0.385 nan 8.370 nan 0.000 0.443 82 c N 1.401 120.128 118.600 0.211 0.000 2.341 82 c HA 0.670 5.240 4.570 -0.000 0.000 0.338 82 c C 0.339 174.505 174.090 0.127 0.000 1.257 82 c CA -0.558 55.856 56.329 0.142 0.000 1.883 82 c CB -0.141 42.445 42.510 0.127 0.000 2.334 82 c HN 0.618 nan 8.230 nan 0.000 0.524 83 c N 0.464 119.125 118.600 0.103 0.000 3.259 83 c HA 0.956 5.526 4.570 -0.000 0.000 0.328 83 c C 1.146 175.245 174.090 0.015 0.000 1.425 83 c CA 0.316 56.697 56.329 0.086 0.000 1.465 83 c CB 0.753 43.345 42.510 0.136 0.000 1.890 83 c HN 1.246 nan 8.230 nan 0.000 0.450 84 G N 0.477 109.282 108.800 0.009 0.000 2.213 84 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.226 84 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.226 84 G C -0.363 174.490 174.900 -0.079 0.000 0.992 84 G CA 0.282 45.366 45.100 -0.027 0.000 0.632 84 G HN 0.765 nan 8.290 nan 0.000 0.511 85 K N 0.981 121.304 120.400 -0.128 0.000 2.469 85 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 85 K C 0.496 177.062 176.600 -0.057 0.000 0.939 85 K CA -0.218 55.952 56.287 -0.195 0.000 0.812 85 K CB 1.920 34.099 32.500 -0.536 0.000 1.301 85 K HN 0.269 nan 8.250 nan 0.000 0.433 86 T N -0.912 113.636 114.554 -0.011 0.000 2.795 86 T HA 0.233 4.582 4.350 -0.000 0.000 0.314 86 T C 0.619 175.384 174.700 0.109 0.000 1.069 86 T CA -0.807 61.325 62.100 0.053 0.000 1.071 86 T CB 0.554 69.437 68.868 0.026 0.000 0.988 86 T HN 0.632 nan 8.240 nan 0.000 0.543 87 A N 0.315 123.178 122.820 0.072 0.000 2.591 87 A HA 0.073 4.393 4.320 -0.000 0.000 0.244 87 A C 1.850 179.243 177.584 -0.318 0.000 1.031 87 A CA 0.059 52.075 52.037 -0.034 0.000 0.767 87 A CB -0.874 18.203 19.000 0.128 0.000 0.942 87 A HN 1.226 nan 8.150 nan 0.000 0.514 88 c N 2.602 120.773 118.600 -0.714 0.000 2.450 88 c HA 0.290 4.859 4.570 -0.000 0.000 0.279 88 c C 2.167 175.744 174.090 -0.856 0.000 1.335 88 c CA 1.299 57.176 56.329 -0.752 0.000 1.749 88 c CB -1.774 40.195 42.510 -0.902 0.000 1.963 88 c HN 2.215 nan 8.230 nan 0.000 0.501 89 G N 0.885 108.671 108.800 -1.690 0.000 2.175 89 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 89 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 89 G C 0.143 174.761 174.900 -0.470 0.000 0.979 89 G CA 0.695 45.162 45.100 -1.055 0.000 0.663 89 G HN 0.729 nan 8.290 nan 0.000 0.533 90 R N -1.740 118.505 120.500 -0.424 0.000 2.711 90 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 90 R C 0.830 177.184 176.300 0.089 0.000 0.968 90 R CA -0.314 55.728 56.100 -0.096 0.000 0.924 90 R CB 1.279 31.504 30.300 -0.125 0.000 1.162 90 R HN 0.569 nan 8.270 nan 0.000 0.465 91 c N 2.001 120.651 118.600 0.083 0.000 3.514 91 c HA -0.139 4.431 4.570 -0.000 0.000 0.286 91 c C 0.660 174.833 174.090 0.139 0.000 1.302 91 c CA 0.518 56.897 56.329 0.083 0.000 2.239 91 c CB -2.324 40.204 42.510 0.029 0.000 1.429 91 c HN 0.769 nan 8.230 nan 0.000 0.565 92 Q N 0.060 119.967 119.800 0.179 0.000 2.304 92 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 92 Q C -0.162 175.819 176.000 -0.032 0.000 0.965 92 Q CA 0.150 55.998 55.803 0.074 0.000 0.898 92 Q CB 0.587 29.386 28.738 0.101 0.000 1.196 92 Q HN 0.809 nan 8.270 nan 0.000 0.402 93 c N 3.603 122.136 118.600 -0.112 0.000 2.712 93 c HA 0.506 5.076 4.570 -0.000 0.000 0.308 93 c C -0.415 173.593 174.090 -0.136 0.000 1.201 93 c CA -0.902 55.370 56.329 -0.096 0.000 1.554 93 c CB 1.438 43.894 42.510 -0.091 0.000 2.117 93 c HN 0.985 nan 8.230 nan 0.000 0.480 94 N N 0.936 119.576 118.700 -0.100 0.000 2.750 94 N HA 0.359 5.099 4.740 -0.000 0.000 0.253 94 N C -1.120 174.343 175.510 -0.078 0.000 1.408 94 N CA 0.106 53.090 53.050 -0.110 0.000 0.780 94 N CB 0.744 39.173 38.487 -0.096 0.000 1.191 94 N HN 0.737 nan 8.380 nan 0.000 0.511 95 T N 1.193 115.695 114.554 -0.087 0.000 2.823 95 T HA 0.348 4.698 4.350 -0.000 0.000 0.279 95 T C 0.119 174.779 174.700 -0.066 0.000 0.998 95 T CA -0.598 61.471 62.100 -0.051 0.000 0.994 95 T CB 1.738 70.593 68.868 -0.020 0.000 0.960 95 T HN 0.204 nan 8.240 nan 0.000 0.448 96 Q N 1.301 121.082 119.800 -0.033 0.000 2.182 96 Q HA 0.175 4.515 4.340 -0.000 0.000 0.305 96 Q C -0.110 175.893 176.000 0.006 0.000 0.880 96 Q CA -0.237 55.550 55.803 -0.027 0.000 1.131 96 Q CB 0.550 29.273 28.738 -0.024 0.000 1.237 96 Q HN 0.594 nan 8.270 nan 0.000 0.447 97 T N 2.264 116.833 114.554 0.025 0.000 2.829 97 T HA 0.042 4.392 4.350 -0.000 0.000 0.293 97 T C 0.893 175.631 174.700 0.062 0.000 0.970 97 T CA 0.165 62.297 62.100 0.054 0.000 1.168 97 T CB 0.289 69.207 68.868 0.083 0.000 0.911 97 T HN 0.267 nan 8.240 nan 0.000 0.535 98 R N 0.539 121.074 120.500 0.057 0.000 4.000 98 R HA -0.133 4.207 4.340 -0.000 0.000 0.362 98 R C 0.197 176.531 176.300 0.056 0.000 1.183 98 R CA 0.647 56.784 56.100 0.061 0.000 1.011 98 R CB -1.250 29.098 30.300 0.080 0.000 1.501 98 R HN 0.746 nan 8.270 nan 0.000 0.553 99 E N 1.511 121.735 120.200 0.040 0.000 2.331 99 E HA 0.252 4.602 4.350 -0.000 0.000 0.272 99 E C -0.117 176.498 176.600 0.025 0.000 1.036 99 E CA -0.072 56.348 56.400 0.034 0.000 0.864 99 E CB 0.671 30.375 29.700 0.008 0.000 1.035 99 E HN 0.013 nan 8.360 nan 0.000 0.408 100 R N 3.232 123.742 120.500 0.016 0.000 2.888 100 R HA 0.513 4.853 4.340 -0.000 0.000 0.264 100 R C -2.330 173.860 176.300 -0.183 0.000 1.045 100 R CA -2.210 53.849 56.100 -0.067 0.000 0.962 100 R CB 0.613 30.867 30.300 -0.076 0.000 1.210 100 R HN 0.401 nan 8.270 nan 0.000 0.479 101 P HA 0.033 nan 4.420 nan 0.000 0.272 101 P C 0.840 177.555 177.300 -0.976 0.000 1.254 101 P CA 0.103 62.737 63.100 -0.777 0.000 0.795 101 P CB 0.333 31.585 31.700 -0.747 0.000 1.022 102 G N -0.012 108.193 108.800 -0.992 0.000 2.485 102 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 102 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 102 G C 0.869 175.727 174.900 -0.071 0.000 1.115 102 G CA 0.769 45.626 45.100 -0.405 0.000 0.751 102 G HN 0.662 nan 8.290 nan 0.000 0.567 103 Y N -0.563 119.735 120.300 -0.003 0.000 2.632 103 Y HA 0.358 4.908 4.550 -0.000 0.000 0.301 103 Y C 1.000 176.953 175.900 0.089 0.000 1.172 103 Y CA 0.056 58.180 58.100 0.040 0.000 1.328 103 Y CB -0.120 38.346 38.460 0.009 0.000 1.016 103 Y HN 0.233 nan 8.280 nan 0.000 0.529 104 E N -0.409 119.790 120.200 -0.001 0.000 4.230 104 E HA 0.079 4.429 4.350 -0.000 0.000 0.216 104 E C 0.058 176.755 176.600 0.161 0.000 1.132 104 E CA -0.340 56.127 56.400 0.112 0.000 1.404 104 E CB -0.360 29.366 29.700 0.042 0.000 1.183 104 E HN 0.263 nan 8.360 nan 0.000 0.431 105 F N 0.535 120.497 119.950 0.020 0.000 2.076 105 F HA -0.317 4.210 4.527 -0.000 0.000 0.294 105 F C 1.280 177.146 175.800 0.110 0.000 1.078 105 F CA 1.908 59.910 58.000 0.003 0.000 1.247 105 F CB -0.182 38.724 39.000 -0.158 0.000 0.984 105 F HN 0.269 nan 8.300 nan 0.000 0.491 106 F N -0.525 119.598 119.950 0.289 0.000 2.795 106 F HA 0.069 4.596 4.527 0.000 0.000 0.303 106 F C 1.219 177.027 175.800 0.014 0.000 1.186 106 F CA 0.333 58.383 58.000 0.083 0.000 1.415 106 F CB -0.292 38.705 39.000 -0.006 0.000 1.106 106 F HN -0.068 nan 8.300 nan 0.000 0.558 107 L N -1.450 119.889 121.223 0.193 0.000 3.184 107 L HA 0.185 4.525 4.340 -0.000 0.000 0.283 107 L C 0.104 177.050 176.870 0.127 0.000 1.218 107 L CA -0.056 54.863 54.840 0.132 0.000 1.028 107 L CB 0.120 42.242 42.059 0.106 0.000 1.400 107 L HN 0.123 nan 8.230 nan 0.000 0.591 108 H N 1.391 120.454 119.070 -0.011 0.000 2.457 108 H HA 0.231 4.787 4.556 -0.000 0.000 0.335 108 H C -0.208 175.095 175.328 -0.042 0.000 1.115 108 H CA -0.422 55.565 56.048 -0.102 0.000 1.219 108 H CB 1.598 31.218 29.762 -0.237 0.000 1.471 108 H HN 0.179 nan 8.280 nan 0.000 0.491 109 N N 2.853 121.320 118.700 -0.387 0.000 2.291 109 N HA -0.003 4.737 4.740 -0.000 0.000 0.244 109 N C -0.916 174.230 175.510 -0.608 0.000 1.216 109 N CA -0.407 52.419 53.050 -0.374 0.000 0.879 109 N CB 0.418 38.784 38.487 -0.202 0.000 1.167 109 N HN 0.449 nan 8.380 nan 0.000 0.515 110 D N 0.647 120.416 120.400 -1.053 0.000 2.491 110 D HA 0.100 4.740 4.640 -0.000 0.000 0.228 110 D C -0.069 175.853 176.300 -0.630 0.000 1.183 110 D CA 0.074 53.671 54.000 -0.673 0.000 0.827 110 D CB 0.929 41.516 40.800 -0.354 0.000 0.989 110 D HN 0.306 nan 8.370 nan 0.000 0.494 111 V N -1.367 118.063 119.914 -0.807 0.000 2.789 111 V HA 0.452 4.572 4.120 -0.000 0.000 0.311 111 V C -0.241 175.330 176.094 -0.871 0.000 1.073 111 V CA -1.355 60.488 62.300 -0.762 0.000 0.921 111 V CB 2.057 33.324 31.823 -0.926 0.000 1.009 111 V HN -0.177 nan 8.190 nan 0.000 0.426 112 N N 3.055 121.399 118.700 -0.595 0.000 2.427 112 N HA 0.145 4.885 4.740 -0.000 0.000 0.269 112 N C 0.110 175.363 175.510 -0.429 0.000 1.235 112 N CA -0.039 52.741 53.050 -0.450 0.000 0.934 112 N CB 0.308 38.660 38.487 -0.224 0.000 1.121 112 N HN 0.895 nan 8.380 nan 0.000 0.480 113 W N 2.423 123.663 121.300 -0.099 0.000 3.096 113 W HA 0.079 4.739 4.660 0.000 0.000 0.241 113 W C 1.116 177.691 176.519 0.094 0.000 1.316 113 W CA -0.510 56.831 57.345 -0.007 0.000 1.520 113 W CB 0.189 29.642 29.460 -0.010 0.000 1.128 113 W HN 0.578 nan 8.180 nan 0.000 0.707 114 c N 0.561 119.309 118.600 0.246 0.000 2.791 114 c HA -0.000 4.570 4.570 -0.000 0.000 0.270 114 c C 2.713 176.902 174.090 0.164 0.000 1.257 114 c CA 0.037 56.509 56.329 0.238 0.000 1.699 114 c CB -1.496 41.162 42.510 0.247 0.000 1.904 114 c HN 0.530 nan 8.230 nan 0.000 0.603 115 M N 0.823 120.491 119.600 0.113 0.000 2.192 115 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 115 M C 1.693 178.057 176.300 0.107 0.000 1.071 115 M CA 2.598 57.942 55.300 0.073 0.000 1.082 115 M CB -0.468 32.141 32.600 0.015 0.000 1.373 115 M HN 0.224 nan 8.290 nan 0.000 0.408 116 A N 0.488 123.403 122.820 0.158 0.000 2.348 116 A HA 0.285 4.605 4.320 -0.000 0.000 0.224 116 A C 0.362 178.022 177.584 0.126 0.000 1.227 116 A CA -0.530 51.594 52.037 0.145 0.000 0.885 116 A CB -0.416 18.694 19.000 0.184 0.000 0.933 116 A HN 0.626 nan 8.150 nan 0.000 0.506 117 N N -0.088 118.689 118.700 0.128 0.000 2.354 117 N HA 0.012 4.752 4.740 -0.000 0.000 0.246 117 N C 0.696 176.253 175.510 0.078 0.000 1.285 117 N CA -0.105 53.009 53.050 0.107 0.000 0.925 117 N CB 0.643 39.200 38.487 0.117 0.000 1.174 117 N HN 0.393 nan 8.380 nan 0.000 0.478 118 E N 0.350 120.589 120.200 0.063 0.000 2.070 118 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 118 E C 0.168 176.795 176.600 0.045 0.000 1.004 118 E CA 1.146 57.574 56.400 0.047 0.000 0.805 118 E CB 0.165 29.887 29.700 0.036 0.000 0.744 118 E HN 0.440 nan 8.360 nan 0.000 0.451 119 N N -0.775 117.954 118.700 0.049 0.000 2.399 119 N HA 0.026 4.766 4.740 -0.000 0.000 0.284 119 N C 0.045 175.595 175.510 0.067 0.000 1.025 119 N CA 0.115 53.193 53.050 0.047 0.000 0.885 119 N CB 1.822 40.328 38.487 0.032 0.000 1.339 119 N HN -0.052 nan 8.380 nan 0.000 0.487 120 S N 1.352 117.095 115.700 0.071 0.000 2.489 120 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 120 S C 1.187 175.859 174.600 0.119 0.000 0.995 120 S CA 0.217 58.473 58.200 0.093 0.000 0.934 120 S CB -0.473 62.770 63.200 0.073 0.000 0.771 120 S HN 0.688 nan 8.310 nan 0.000 0.522 121 T N 2.503 117.118 114.554 0.102 0.000 2.849 121 T HA 0.056 4.406 4.350 -0.000 0.000 0.289 121 T C -0.379 174.438 174.700 0.194 0.000 1.010 121 T CA -0.415 61.763 62.100 0.130 0.000 1.161 121 T CB -0.639 68.280 68.868 0.085 0.000 0.989 121 T HN 0.271 nan 8.240 nan 0.000 0.523 122 F N 5.570 125.577 119.950 0.094 0.000 2.438 122 F HA 0.353 4.880 4.527 -0.000 0.000 0.356 122 F C 0.799 176.728 175.800 0.214 0.000 1.099 122 F CA -0.526 57.555 58.000 0.135 0.000 1.185 122 F CB 0.894 39.952 39.000 0.097 0.000 1.115 122 F HN 0.883 nan 8.300 nan 0.000 0.526 123 H N 4.837 123.465 119.070 -0.736 0.000 2.348 123 H HA 0.303 4.859 4.556 -0.000 0.000 0.306 123 H C -0.156 174.633 175.328 -0.898 0.000 1.034 123 H CA 1.170 56.845 56.048 -0.623 0.000 1.395 123 H CB 0.421 30.009 29.762 -0.289 0.000 1.495 123 H HN 0.709 nan 8.280 nan 0.000 0.616 124 c N -1.449 116.618 118.600 -0.888 0.000 3.306 124 c HA 0.694 5.264 4.570 -0.000 0.000 0.335 124 c C -0.537 173.596 174.090 0.072 0.000 1.382 124 c CA -0.776 55.296 56.329 -0.430 0.000 1.254 124 c CB 1.320 43.671 42.510 -0.264 0.000 1.555 124 c HN 0.418 nan 8.230 nan 0.000 0.463 125 T N 2.138 116.840 114.554 0.247 0.000 2.902 125 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 125 T C 0.246 175.053 174.700 0.179 0.000 1.009 125 T CA -0.052 62.213 62.100 0.274 0.000 1.051 125 T CB 1.474 70.469 68.868 0.212 0.000 0.999 125 T HN 1.126 nan 8.240 nan 0.000 0.474 126 T N -0.991 113.697 114.554 0.224 0.000 2.940 126 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 126 T C -0.203 174.648 174.700 0.251 0.000 1.033 126 T CA -0.916 61.300 62.100 0.193 0.000 1.033 126 T CB 1.463 70.432 68.868 0.168 0.000 1.079 126 T HN 0.277 nan 8.240 nan 0.000 0.496 127 S N 1.457 117.278 115.700 0.202 0.000 2.150 127 S HA 0.407 4.877 4.470 -0.000 0.000 0.171 127 S C -0.131 174.435 174.600 -0.058 0.000 1.620 127 S CA -0.660 57.610 58.200 0.116 0.000 1.190 127 S CB 0.029 63.410 63.200 0.302 0.000 1.102 127 S HN 0.667 nan 8.310 nan 0.000 0.464 128 V N 3.362 123.227 119.914 -0.082 0.000 2.488 128 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 128 V C 0.387 176.403 176.094 -0.131 0.000 1.046 128 V CA -0.554 61.711 62.300 -0.057 0.000 0.986 128 V CB 1.024 32.878 31.823 0.052 0.000 0.989 128 V HN 0.694 nan 8.190 nan 0.000 0.475 129 L N 5.796 126.964 121.223 -0.091 0.000 2.315 129 L HA 0.225 4.565 4.340 -0.000 0.000 0.283 129 L C 0.840 177.704 176.870 -0.010 0.000 1.089 129 L CA 0.062 54.863 54.840 -0.064 0.000 0.833 129 L CB 1.115 43.157 42.059 -0.029 0.000 1.170 129 L HN 0.553 nan 8.230 nan 0.000 0.442 130 V N 5.053 124.962 119.914 -0.009 0.000 2.300 130 V HA 0.355 4.475 4.120 -0.000 0.000 0.241 130 V C 1.137 177.260 176.094 0.048 0.000 1.034 130 V CA 1.162 63.465 62.300 0.005 0.000 1.021 130 V CB -0.267 31.539 31.823 -0.028 0.000 0.662 130 V HN 0.990 nan 8.190 nan 0.000 0.458 131 G N -1.434 107.420 108.800 0.090 0.000 2.348 131 G HA2 0.374 4.334 3.960 -0.000 0.000 0.296 131 G HA3 0.374 4.334 3.960 -0.000 0.000 0.296 131 G C -1.647 173.314 174.900 0.102 0.000 1.258 131 G CA -0.929 44.240 45.100 0.114 0.000 0.868 131 G HN 0.111 nan 8.290 nan 0.000 0.488 132 L N 1.288 122.489 121.223 -0.037 0.000 2.416 132 L HA 0.501 4.841 4.340 -0.000 0.000 0.272 132 L C 1.243 178.028 176.870 -0.143 0.000 1.161 132 L CA -0.421 54.262 54.840 -0.262 0.000 0.845 132 L CB 1.170 43.077 42.059 -0.255 0.000 1.119 132 L HN 0.747 nan 8.230 nan 0.000 0.464 133 A N 4.227 126.956 122.820 -0.152 0.000 2.491 133 A HA 0.106 4.426 4.320 -0.000 0.000 0.261 133 A C 0.336 177.884 177.584 -0.060 0.000 1.101 133 A CA -0.161 51.842 52.037 -0.056 0.000 0.772 133 A CB -0.215 18.777 19.000 -0.014 0.000 1.043 133 A HN 0.727 nan 8.150 nan 0.000 0.501 134 K N 3.434 123.812 120.400 -0.037 0.000 2.480 134 K HA 0.093 4.413 4.320 -0.000 0.000 0.241 134 K C -0.032 176.556 176.600 -0.020 0.000 1.261 134 K CA -0.163 56.105 56.287 -0.032 0.000 1.193 134 K CB -0.332 32.154 32.500 -0.024 0.000 1.598 134 K HN 0.862 nan 8.250 nan 0.000 0.278 135 N N 0.000 118.686 118.700 -0.023 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 135 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 135 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667