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 1wqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVV RFGSGWGFWV SPTVFITTTH VIPTGVREFF GEPIESIAIH DATA SEQUENCE RAGEFTQFRF SRKVRPDLTG MVLEEGCPEG VVCSILIKRD SGELLPLAVR DATA SEQUENCE MGAIASMKIQ GRLVHGQSGM LLTGANAKGM DLGTLPGDCG APYVYKRNND DATA SEQUENCE WVVCGVHAAA TKSGNTVVCA VQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.675 177.584 0.152 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 18.741 19.000 -0.431 0.000 0.831 2 P HA 0.429 nan 4.420 nan 0.000 0.274 2 P C -2.290 175.115 177.300 0.175 0.000 1.237 2 P CA -1.299 61.844 63.100 0.072 0.000 0.793 2 P CB -0.078 31.624 31.700 0.003 0.000 0.977 3 P HA -0.182 nan 4.420 nan 0.000 0.215 3 P C 1.564 178.952 177.300 0.148 0.000 1.153 3 P CA 1.955 65.154 63.100 0.166 0.000 0.853 3 P CB -0.274 31.474 31.700 0.079 0.000 0.788 4 T N -2.552 112.046 114.554 0.074 0.000 2.962 4 T HA -0.103 4.248 4.350 0.001 0.000 0.270 4 T C 1.640 176.342 174.700 0.002 0.000 1.088 4 T CA 0.764 62.884 62.100 0.034 0.000 1.127 4 T CB -0.756 68.124 68.868 0.021 0.000 0.883 4 T HN -0.084 nan 8.240 nan 0.000 0.493 5 L N -1.096 120.099 121.223 -0.045 0.000 2.168 5 L HA 0.425 4.766 4.340 0.001 0.000 0.203 5 L C 1.971 178.800 176.870 -0.068 0.000 1.078 5 L CA 0.982 55.724 54.840 -0.163 0.000 0.780 5 L CB -0.468 41.286 42.059 -0.508 0.000 0.939 5 L HN 0.323 nan 8.230 nan 0.000 0.451 6 W N -0.811 120.459 121.300 -0.049 0.000 2.525 6 W HA -0.079 4.582 4.660 0.001 0.000 0.259 6 W C 2.884 179.431 176.519 0.047 0.000 1.253 6 W CA 1.057 58.404 57.345 0.003 0.000 1.262 6 W CB -0.479 28.964 29.460 -0.028 0.000 1.122 6 W HN 0.206 nan 8.180 nan 0.000 0.607 7 S N 1.429 117.270 115.700 0.236 0.000 2.400 7 S HA -0.209 4.262 4.470 0.001 0.000 0.232 7 S C 2.033 176.714 174.600 0.135 0.000 1.025 7 S CA 1.591 59.876 58.200 0.141 0.000 0.993 7 S CB -0.209 63.027 63.200 0.059 0.000 0.808 7 S HN 0.413 nan 8.310 nan 0.000 0.478 8 R N 0.565 121.114 120.500 0.081 0.000 2.317 8 R HA 0.200 4.540 4.340 0.001 0.000 0.208 8 R C -0.095 176.321 176.300 0.193 0.000 0.914 8 R CA 0.108 56.227 56.100 0.032 0.000 1.060 8 R CB -0.464 29.649 30.300 -0.311 0.000 1.015 8 R HN 0.314 nan 8.270 nan 0.000 0.498 9 V N 3.716 123.839 119.914 0.348 0.000 2.372 9 V HA 0.161 4.282 4.120 0.001 0.000 0.261 9 V C 0.458 176.892 176.094 0.567 0.000 1.055 9 V CA -0.616 61.964 62.300 0.468 0.000 0.930 9 V CB 0.880 32.916 31.823 0.355 0.000 1.031 9 V HN 0.168 nan 8.190 nan 0.000 0.479 10 V N 2.748 123.076 119.914 0.690 0.000 2.919 10 V HA 0.679 4.799 4.120 0.001 0.000 0.316 10 V C 0.047 176.641 176.094 0.833 0.000 1.077 10 V CA -1.390 61.361 62.300 0.753 0.000 0.977 10 V CB 1.698 33.970 31.823 0.748 0.000 1.039 10 V HN 0.782 nan 8.190 nan 0.000 0.441 11 R N 1.626 122.426 120.500 0.500 0.000 2.694 11 R HA 0.479 4.820 4.340 0.001 0.000 0.268 11 R C -1.294 175.167 176.300 0.269 0.000 1.061 11 R CA -0.066 55.999 56.100 -0.059 0.000 1.133 11 R CB 0.485 30.504 30.300 -0.469 0.000 1.020 11 R HN 0.873 nan 8.270 nan 0.000 0.475 12 F N 4.195 124.120 119.950 -0.040 0.000 3.306 12 F HA 0.376 4.904 4.527 0.001 0.000 0.370 12 F C -0.145 175.656 175.800 0.002 0.000 1.251 12 F CA 0.861 58.905 58.000 0.073 0.000 1.276 12 F CB 0.845 40.056 39.000 0.352 0.000 1.682 12 F HN 0.880 nan 8.300 nan 0.000 0.697 13 G N 2.897 111.560 108.800 -0.229 0.000 2.484 13 G HA2 -0.225 3.736 3.960 0.001 0.000 0.225 13 G HA3 -0.225 3.736 3.960 0.001 0.000 0.225 13 G C 0.353 175.188 174.900 -0.107 0.000 1.250 13 G CA -0.182 44.819 45.100 -0.165 0.000 0.926 13 G HN 0.954 nan 8.290 nan 0.000 0.581 14 S N 0.948 116.633 115.700 -0.026 0.000 2.660 14 S HA 0.443 4.913 4.470 0.001 0.000 0.223 14 S C 1.109 175.711 174.600 0.004 0.000 0.963 14 S CA 1.592 59.789 58.200 -0.006 0.000 0.932 14 S CB -0.820 62.411 63.200 0.052 0.000 0.775 14 S HN 1.671 nan 8.310 nan 0.000 0.531 15 G N -0.620 108.163 108.800 -0.028 0.000 3.100 15 G HA2 0.586 4.546 3.960 0.001 0.000 0.174 15 G HA3 0.586 4.546 3.960 0.001 0.000 0.174 15 G C -1.660 173.101 174.900 -0.231 0.000 1.136 15 G CA -0.649 44.453 45.100 0.004 0.000 0.881 15 G HN 0.442 nan 8.290 nan 0.000 0.616 16 W N -1.936 119.537 121.300 0.287 0.000 2.961 16 W HA 0.711 5.372 4.660 0.001 0.000 0.368 16 W C 0.228 176.880 176.519 0.222 0.000 1.213 16 W CA 0.116 57.646 57.345 0.308 0.000 1.173 16 W CB 1.407 31.006 29.460 0.232 0.000 1.487 16 W HN 0.995 nan 8.180 nan 0.000 0.585 17 G N -0.255 108.835 108.800 0.482 0.000 2.619 17 G HA2 0.641 4.602 3.960 0.001 0.000 0.305 17 G HA3 0.641 4.602 3.960 0.001 0.000 0.305 17 G C -2.560 172.340 174.900 -0.001 0.000 1.330 17 G CA -0.798 44.260 45.100 -0.069 0.000 0.789 17 G HN 0.554 nan 8.290 nan 0.000 0.487 18 F N -0.576 118.927 119.950 -0.746 0.000 2.604 18 F HA 0.568 5.096 4.527 0.001 0.000 0.316 18 F C -1.633 173.937 175.800 -0.383 0.000 1.136 18 F CA -1.121 56.682 58.000 -0.329 0.000 0.989 18 F CB 1.738 40.584 39.000 -0.256 0.000 1.258 18 F HN 0.472 nan 8.300 nan 0.000 0.451 19 W N 7.380 128.420 121.300 -0.433 0.000 2.422 19 W HA 0.380 5.041 4.660 0.001 0.000 0.349 19 W C 0.797 176.997 176.519 -0.531 0.000 1.062 19 W CA -0.324 56.847 57.345 -0.290 0.000 1.497 19 W CB 1.213 30.535 29.460 -0.231 0.000 1.407 19 W HN 0.489 nan 8.180 nan 0.000 0.393 20 V N 2.738 122.596 119.914 -0.093 0.000 2.379 20 V HA -0.051 4.069 4.120 0.001 0.000 0.243 20 V C 1.069 177.212 176.094 0.083 0.000 1.035 20 V CA 2.184 64.507 62.300 0.039 0.000 1.035 20 V CB 0.203 32.136 31.823 0.184 0.000 0.673 20 V HN 0.386 nan 8.190 nan 0.000 0.457 21 S N -1.657 114.137 115.700 0.156 0.000 2.874 21 S HA 0.582 5.053 4.470 0.001 0.000 0.318 21 S C -2.151 172.593 174.600 0.240 0.000 1.109 21 S CA -0.641 57.651 58.200 0.153 0.000 0.878 21 S CB 0.998 64.279 63.200 0.135 0.000 1.307 21 S HN 0.103 nan 8.310 nan 0.000 0.592 22 P HA 0.065 nan 4.420 nan 0.000 0.222 22 P C 1.262 178.704 177.300 0.236 0.000 1.153 22 P CA 1.742 64.908 63.100 0.110 0.000 0.798 22 P CB 0.053 31.774 31.700 0.036 0.000 0.796 23 T N -4.699 110.035 114.554 0.300 0.000 2.990 23 T HA 0.137 4.488 4.350 0.001 0.000 0.250 23 T C 0.492 175.510 174.700 0.530 0.000 1.041 23 T CA 0.096 62.438 62.100 0.403 0.000 1.010 23 T CB -0.429 68.598 68.868 0.265 0.000 1.003 23 T HN -0.279 nan 8.240 nan 0.000 0.499 24 V N 2.324 122.477 119.914 0.398 0.000 2.439 24 V HA 0.686 4.807 4.120 0.001 0.000 0.282 24 V C -0.884 175.330 176.094 0.200 0.000 1.039 24 V CA -0.968 61.502 62.300 0.284 0.000 0.913 24 V CB 0.962 32.895 31.823 0.183 0.000 0.983 24 V HN 0.512 nan 8.190 nan 0.000 0.460 25 F N 5.484 125.350 119.950 -0.139 0.000 2.588 25 F HA 0.720 5.248 4.527 0.001 0.000 0.314 25 F C -1.198 174.298 175.800 -0.506 0.000 1.134 25 F CA -0.650 57.059 58.000 -0.484 0.000 0.961 25 F CB 1.441 39.949 39.000 -0.820 0.000 1.239 25 F HN 0.351 nan 8.300 nan 0.000 0.448 26 I N 4.563 124.503 120.570 -1.049 0.000 2.441 26 I HA 0.725 4.895 4.170 0.001 0.000 0.295 26 I C -0.101 175.234 176.117 -1.303 0.000 0.994 26 I CA 0.057 60.772 61.300 -0.975 0.000 1.144 26 I CB 2.060 39.852 38.000 -0.346 0.000 1.314 26 I HN 0.756 nan 8.210 nan 0.000 0.445 27 T N 2.874 116.775 114.554 -1.088 0.000 2.693 27 T HA 0.396 4.747 4.350 0.001 0.000 0.304 27 T C -1.002 173.314 174.700 -0.640 0.000 1.471 27 T CA -0.412 61.212 62.100 -0.792 0.000 0.993 27 T CB 1.199 69.559 68.868 -0.848 0.000 1.554 27 T HN 0.474 nan 8.240 nan 0.000 0.496 28 T N 1.816 116.126 114.554 -0.408 0.000 2.845 28 T HA 0.368 4.718 4.350 0.001 0.000 0.288 28 T C 1.299 175.780 174.700 -0.364 0.000 0.980 28 T CA -0.178 61.694 62.100 -0.380 0.000 1.071 28 T CB 1.145 69.766 68.868 -0.411 0.000 0.941 28 T HN 0.694 nan 8.240 nan 0.000 0.487 29 T N 1.752 116.108 114.554 -0.330 0.000 2.867 29 T HA -0.131 4.219 4.350 0.001 0.000 0.268 29 T C 1.538 176.187 174.700 -0.085 0.000 1.057 29 T CA 1.139 63.124 62.100 -0.191 0.000 1.136 29 T CB -0.304 68.499 68.868 -0.108 0.000 0.874 29 T HN 0.803 nan 8.240 nan 0.000 0.466 30 H N 0.082 119.159 119.070 0.011 0.000 2.566 30 H HA 0.458 5.014 4.556 0.001 0.000 0.280 30 H C 1.145 176.508 175.328 0.058 0.000 1.042 30 H CA -0.053 56.016 56.048 0.034 0.000 1.168 30 H CB -0.149 29.628 29.762 0.025 0.000 1.340 30 H HN 0.274 nan 8.280 nan 0.000 0.597 31 V N 1.076 121.094 119.914 0.174 0.000 3.111 31 V HA 0.137 4.258 4.120 0.001 0.000 0.343 31 V C 0.943 177.179 176.094 0.237 0.000 1.417 31 V CA -0.196 62.255 62.300 0.252 0.000 1.142 31 V CB -0.321 31.667 31.823 0.275 0.000 1.114 31 V HN 0.525 nan 8.190 nan 0.000 0.520 32 I N -1.895 118.811 120.570 0.226 0.000 3.971 32 I HA 0.421 4.591 4.170 0.001 0.000 0.303 32 I C -0.534 175.761 176.117 0.297 0.000 1.233 32 I CA 0.092 61.601 61.300 0.349 0.000 1.346 32 I CB -0.093 38.116 38.000 0.350 0.000 1.273 32 I HN 0.221 nan 8.210 nan 0.000 0.448 33 P HA -0.141 nan 4.420 nan 0.000 0.221 33 P C 1.503 178.898 177.300 0.159 0.000 1.145 33 P CA 2.455 65.689 63.100 0.223 0.000 0.795 33 P CB -0.544 31.265 31.700 0.181 0.000 0.775 34 T N -3.280 111.341 114.554 0.111 0.000 3.388 34 T HA -0.293 4.057 4.350 0.001 0.000 0.228 34 T C 1.060 175.789 174.700 0.049 0.000 1.054 34 T CA 1.664 63.805 62.100 0.068 0.000 1.179 34 T CB -2.193 66.696 68.868 0.034 0.000 0.831 34 T HN 0.614 nan 8.240 nan 0.000 0.547 35 G N -0.243 108.586 108.800 0.048 0.000 2.789 35 G HA2 0.485 4.446 3.960 0.001 0.000 0.353 35 G HA3 0.485 4.446 3.960 0.001 0.000 0.353 35 G C -0.337 174.562 174.900 -0.003 0.000 1.220 35 G CA -0.211 44.904 45.100 0.025 0.000 1.204 35 G HN 1.656 nan 8.290 nan 0.000 0.574 36 V N 0.140 120.042 119.914 -0.021 0.000 6.580 36 V HA 0.859 4.979 4.120 0.001 0.000 0.143 36 V C 0.916 176.917 176.094 -0.155 0.000 1.322 36 V CA 0.781 63.027 62.300 -0.090 0.000 1.037 36 V CB 1.014 32.750 31.823 -0.144 0.000 2.163 36 V HN 1.242 nan 8.190 nan 0.000 0.348 37 R N 0.069 120.415 120.500 -0.256 0.000 1.769 37 R HA 0.181 4.522 4.340 0.001 0.000 0.030 37 R C -0.681 175.448 176.300 -0.285 0.000 0.820 37 R CA 0.736 56.706 56.100 -0.217 0.000 3.450 37 R CB -0.116 30.057 30.300 -0.212 0.000 0.830 37 R HN 0.958 nan 8.270 nan 0.000 0.571 38 E N 0.174 120.109 120.200 -0.442 0.000 2.388 38 E HA 0.343 4.694 4.350 0.001 0.000 0.280 38 E C -1.486 174.631 176.600 -0.804 0.000 1.019 38 E CA -0.776 55.322 56.400 -0.502 0.000 0.806 38 E CB 1.724 31.291 29.700 -0.222 0.000 1.246 38 E HN -0.041 nan 8.360 nan 0.000 0.443 39 F N -0.014 119.938 119.950 0.003 0.000 2.588 39 F HA 0.570 5.098 4.527 0.001 0.000 0.310 39 F C -0.286 175.654 175.800 0.232 0.000 1.082 39 F CA -1.743 56.288 58.000 0.051 0.000 0.929 39 F CB 0.570 39.653 39.000 0.138 0.000 1.254 39 F HN 0.537 nan 8.300 nan 0.000 0.455 40 F N 1.288 121.459 119.950 0.368 0.000 3.004 40 F HA -0.006 4.522 4.527 0.001 0.000 0.264 40 F C 1.400 177.224 175.800 0.039 0.000 0.979 40 F CA 1.022 59.116 58.000 0.157 0.000 0.896 40 F CB -1.456 37.603 39.000 0.099 0.000 0.813 40 F HN 1.174 nan 8.300 nan 0.000 0.804 41 G N 0.623 109.468 108.800 0.074 0.000 2.249 41 G HA2 -0.178 3.783 3.960 0.001 0.000 0.273 41 G HA3 -0.178 3.783 3.960 0.001 0.000 0.273 41 G C 0.005 174.926 174.900 0.036 0.000 1.036 41 G CA 0.702 45.816 45.100 0.025 0.000 0.824 41 G HN 1.020 nan 8.290 nan 0.000 0.504 42 E N -0.915 119.332 120.200 0.078 0.000 2.390 42 E HA 0.657 5.008 4.350 0.001 0.000 0.277 42 E C -3.058 173.569 176.600 0.044 0.000 0.939 42 E CA -2.562 53.889 56.400 0.085 0.000 0.769 42 E CB 1.939 31.715 29.700 0.126 0.000 1.251 42 E HN -0.009 nan 8.360 nan 0.000 0.450 43 P HA -0.012 nan 4.420 nan 0.000 0.260 43 P C 0.321 177.587 177.300 -0.056 0.000 1.172 43 P CA 0.344 63.421 63.100 -0.038 0.000 0.760 43 P CB 0.374 32.066 31.700 -0.013 0.000 0.773 44 I N 3.154 123.639 120.570 -0.140 0.000 2.361 44 I HA -0.229 3.941 4.170 0.001 0.000 0.251 44 I C 1.807 177.887 176.117 -0.061 0.000 1.133 44 I CA 1.260 62.476 61.300 -0.140 0.000 1.413 44 I CB -0.072 37.815 38.000 -0.187 0.000 1.073 44 I HN 0.392 nan 8.210 nan 0.000 0.424 45 E N 0.030 120.203 120.200 -0.045 0.000 2.505 45 E HA -0.081 4.270 4.350 0.001 0.000 0.197 45 E C 1.113 177.709 176.600 -0.007 0.000 1.111 45 E CA 0.878 57.264 56.400 -0.023 0.000 0.887 45 E CB -0.504 29.185 29.700 -0.018 0.000 0.913 45 E HN 0.566 nan 8.360 nan 0.000 0.517 46 S N -0.283 115.421 115.700 0.006 0.000 2.819 46 S HA 0.290 4.761 4.470 0.001 0.000 0.249 46 S C 0.229 174.861 174.600 0.053 0.000 1.030 46 S CA -0.651 57.572 58.200 0.039 0.000 1.052 46 S CB 0.140 63.383 63.200 0.071 0.000 1.017 46 S HN -0.003 nan 8.310 nan 0.000 0.576 47 I N 2.022 122.583 120.570 -0.014 0.000 2.569 47 I HA 0.729 4.900 4.170 0.001 0.000 0.296 47 I C 0.034 176.081 176.117 -0.117 0.000 1.028 47 I CA -1.996 59.230 61.300 -0.123 0.000 1.082 47 I CB 1.097 38.939 38.000 -0.263 0.000 1.264 47 I HN 0.211 nan 8.210 nan 0.000 0.429 48 A N 7.141 129.872 122.820 -0.149 0.000 2.249 48 A HA 0.785 5.106 4.320 0.001 0.000 0.314 48 A C -0.354 177.028 177.584 -0.337 0.000 1.290 48 A CA -0.367 51.526 52.037 -0.241 0.000 0.893 48 A CB 0.129 18.997 19.000 -0.219 0.000 1.165 48 A HN 0.613 nan 8.150 nan 0.000 0.530 49 I N 2.199 122.597 120.570 -0.288 0.000 2.377 49 I HA 0.334 4.505 4.170 0.001 0.000 0.293 49 I C -0.609 175.402 176.117 -0.178 0.000 0.987 49 I CA -0.444 60.791 61.300 -0.107 0.000 1.185 49 I CB 1.520 39.573 38.000 0.088 0.000 1.341 49 I HN 0.733 nan 8.210 nan 0.000 0.455 50 H N 4.857 123.959 119.070 0.053 0.000 2.866 50 H HA 0.337 4.894 4.556 0.001 0.000 0.287 50 H C -0.608 174.736 175.328 0.027 0.000 1.106 50 H CA -0.747 55.328 56.048 0.045 0.000 1.396 50 H CB 1.098 30.901 29.762 0.069 0.000 1.469 50 H HN 0.321 nan 8.280 nan 0.000 0.500 51 R N 2.876 123.464 120.500 0.147 0.000 2.196 51 R HA 0.515 4.856 4.340 0.001 0.000 0.340 51 R C -0.896 175.471 176.300 0.112 0.000 1.043 51 R CA -0.452 55.699 56.100 0.084 0.000 0.883 51 R CB 0.509 30.839 30.300 0.050 0.000 1.078 51 R HN 0.722 nan 8.270 nan 0.000 0.462 52 A N 3.719 126.638 122.820 0.164 0.000 2.508 52 A HA 0.529 4.849 4.320 0.001 0.000 0.336 52 A C 0.771 178.414 177.584 0.099 0.000 1.360 52 A CA 0.142 52.241 52.037 0.103 0.000 0.841 52 A CB 0.542 19.587 19.000 0.074 0.000 1.136 52 A HN 0.983 nan 8.150 nan 0.000 0.489 53 G N 1.976 110.801 108.800 0.043 0.000 2.595 53 G HA2 -0.368 3.593 3.960 0.001 0.000 0.297 53 G HA3 -0.368 3.593 3.960 0.001 0.000 0.297 53 G C 0.867 175.793 174.900 0.044 0.000 1.181 53 G CA 0.969 46.086 45.100 0.029 0.000 0.963 53 G HN 0.863 nan 8.290 nan 0.000 0.541 54 E N 0.113 120.355 120.200 0.070 0.000 2.474 54 E HA 0.460 4.811 4.350 0.001 0.000 0.195 54 E C 0.405 176.990 176.600 -0.025 0.000 1.039 54 E CA -0.292 56.119 56.400 0.019 0.000 0.881 54 E CB 0.056 29.771 29.700 0.025 0.000 0.970 54 E HN 0.367 nan 8.360 nan 0.000 0.486 55 F N 0.028 119.908 119.950 -0.118 0.000 2.425 55 F HA 0.546 5.074 4.527 0.001 0.000 0.331 55 F C -0.689 175.011 175.800 -0.167 0.000 1.085 55 F CA -0.224 57.682 58.000 -0.157 0.000 1.028 55 F CB 1.690 40.613 39.000 -0.128 0.000 1.177 55 F HN -0.284 nan 8.300 nan 0.000 0.487 56 T N 4.928 118.631 114.554 -1.418 0.000 3.105 56 T HA 0.249 4.599 4.350 0.001 0.000 0.321 56 T C -1.506 172.487 174.700 -1.177 0.000 1.135 56 T CA -0.673 60.867 62.100 -0.933 0.000 1.053 56 T CB 1.635 70.128 68.868 -0.625 0.000 1.133 56 T HN 0.709 nan 8.240 nan 0.000 0.463 57 Q N 1.990 121.412 119.800 -0.631 0.000 2.337 57 Q HA 0.691 5.032 4.340 0.001 0.000 0.266 57 Q C -1.615 174.267 176.000 -0.196 0.000 1.023 57 Q CA -0.790 54.768 55.803 -0.408 0.000 0.829 57 Q CB 0.978 29.746 28.738 0.050 0.000 1.306 57 Q HN 0.478 nan 8.270 nan 0.000 0.449 58 F N 2.071 121.898 119.950 -0.206 0.000 2.436 58 F HA 0.526 5.053 4.527 0.001 0.000 0.340 58 F C -0.038 175.587 175.800 -0.291 0.000 1.113 58 F CA -0.935 56.858 58.000 -0.345 0.000 1.022 58 F CB 1.564 40.228 39.000 -0.560 0.000 1.128 58 F HN 0.441 nan 8.300 nan 0.000 0.466 59 R N 3.306 123.761 120.500 -0.074 0.000 2.451 59 R HA 0.577 4.918 4.340 0.001 0.000 0.307 59 R C -1.680 174.624 176.300 0.007 0.000 0.965 59 R CA -0.387 55.748 56.100 0.058 0.000 0.865 59 R CB 0.397 30.777 30.300 0.133 0.000 1.174 59 R HN 0.449 nan 8.270 nan 0.000 0.455 60 F N 1.133 121.189 119.950 0.177 0.000 2.362 60 F HA 0.297 4.825 4.527 0.001 0.000 0.311 60 F C 1.473 177.339 175.800 0.109 0.000 1.161 60 F CA -0.082 58.005 58.000 0.146 0.000 1.085 60 F CB 1.595 40.711 39.000 0.193 0.000 1.311 60 F HN 0.564 nan 8.300 nan 0.000 0.524 61 S N -0.880 115.011 115.700 0.320 0.000 2.483 61 S HA 0.110 4.581 4.470 0.001 0.000 0.221 61 S C 0.219 174.900 174.600 0.135 0.000 1.030 61 S CA -0.055 58.252 58.200 0.179 0.000 0.925 61 S CB 0.040 63.325 63.200 0.143 0.000 0.795 61 S HN 0.464 nan 8.310 nan 0.000 0.511 62 R N 1.189 121.769 120.500 0.134 0.000 2.873 62 R HA 0.518 4.858 4.340 0.001 0.000 0.264 62 R C -1.163 175.167 176.300 0.050 0.000 1.026 62 R CA -1.032 55.108 56.100 0.066 0.000 1.002 62 R CB 0.764 31.081 30.300 0.028 0.000 1.174 62 R HN -0.143 nan 8.270 nan 0.000 0.488 63 K N 1.503 121.908 120.400 0.007 0.000 2.349 63 K HA 0.098 4.419 4.320 0.001 0.000 0.289 63 K C 0.400 176.920 176.600 -0.133 0.000 1.064 63 K CA -0.245 56.024 56.287 -0.031 0.000 0.947 63 K CB 1.359 33.837 32.500 -0.036 0.000 1.007 63 K HN 0.402 nan 8.250 nan 0.000 0.478 64 V N 2.565 122.342 119.914 -0.229 0.000 3.354 64 V HA -0.018 4.102 4.120 0.001 0.000 0.258 64 V C 0.657 176.388 176.094 -0.604 0.000 1.159 64 V CA 0.785 62.830 62.300 -0.425 0.000 1.125 64 V CB -0.330 31.124 31.823 -0.615 0.000 0.774 64 V HN 0.620 nan 8.190 nan 0.000 0.464 65 R N 0.951 121.116 120.500 -0.559 0.000 2.607 65 R HA 0.277 4.618 4.340 0.001 0.000 0.278 65 R C -2.444 173.702 176.300 -0.258 0.000 1.637 65 R CA -1.276 54.511 56.100 -0.522 0.000 1.325 65 R CB 1.471 31.298 30.300 -0.788 0.000 1.211 65 R HN 0.190 nan 8.270 nan 0.000 0.565 66 P HA -0.046 nan 4.420 nan 0.000 0.240 66 P C 0.569 177.814 177.300 -0.093 0.000 1.190 66 P CA 0.629 63.665 63.100 -0.107 0.000 0.781 66 P CB 0.328 31.974 31.700 -0.090 0.000 0.931 67 D N 0.136 120.461 120.400 -0.125 0.000 2.224 67 D HA -0.078 4.562 4.640 0.001 0.000 0.205 67 D C 0.798 177.052 176.300 -0.078 0.000 0.965 67 D CA 0.468 54.412 54.000 -0.094 0.000 0.852 67 D CB -0.548 40.191 40.800 -0.102 0.000 0.947 67 D HN 0.213 nan 8.370 nan 0.000 0.494 68 L N 1.423 122.589 121.223 -0.094 0.000 2.418 68 L HA 0.212 4.553 4.340 0.001 0.000 0.265 68 L C 0.773 177.632 176.870 -0.019 0.000 1.143 68 L CA -0.554 54.253 54.840 -0.055 0.000 0.809 68 L CB 1.256 43.284 42.059 -0.052 0.000 1.124 68 L HN -0.118 nan 8.230 nan 0.000 0.456 69 T N -0.063 114.488 114.554 -0.004 0.000 2.770 69 T HA 0.423 4.774 4.350 0.001 0.000 0.281 69 T C 0.287 175.006 174.700 0.030 0.000 0.981 69 T CA -0.481 61.629 62.100 0.017 0.000 0.955 69 T CB 1.128 70.013 68.868 0.028 0.000 1.060 69 T HN 0.751 nan 8.240 nan 0.000 0.531 70 G N 0.653 109.480 108.800 0.044 0.000 2.533 70 G HA2 0.554 4.514 3.960 0.001 0.000 0.310 70 G HA3 0.554 4.514 3.960 0.001 0.000 0.310 70 G C -0.358 174.583 174.900 0.068 0.000 1.266 70 G CA -0.722 44.414 45.100 0.059 0.000 0.967 70 G HN 0.555 nan 8.290 nan 0.000 0.493 71 M N 1.356 121.007 119.600 0.085 0.000 2.202 71 M HA 0.242 4.723 4.480 0.001 0.000 0.316 71 M C 0.261 176.611 176.300 0.083 0.000 1.138 71 M CA -0.330 55.031 55.300 0.102 0.000 1.151 71 M CB 1.462 34.158 32.600 0.161 0.000 1.422 71 M HN 0.135 nan 8.290 nan 0.000 0.471 72 V N 2.368 122.320 119.914 0.063 0.000 2.644 72 V HA 0.334 4.454 4.120 0.001 0.000 0.295 72 V C -0.196 175.919 176.094 0.036 0.000 1.053 72 V CA -0.655 61.667 62.300 0.036 0.000 0.987 72 V CB 1.515 33.341 31.823 0.005 0.000 1.006 72 V HN 0.621 nan 8.190 nan 0.000 0.472 73 L N 3.876 125.114 121.223 0.026 0.000 2.401 73 L HA 0.478 4.819 4.340 0.001 0.000 0.263 73 L C 0.236 177.091 176.870 -0.025 0.000 1.004 73 L CA -0.158 54.688 54.840 0.012 0.000 0.881 73 L CB 1.115 43.193 42.059 0.031 0.000 1.219 73 L HN 0.869 nan 8.230 nan 0.000 0.441 74 E N 3.155 123.335 120.200 -0.033 0.000 2.376 74 E HA 0.081 4.431 4.350 0.001 0.000 0.254 74 E C -0.202 176.351 176.600 -0.078 0.000 1.213 74 E CA -0.438 55.943 56.400 -0.033 0.000 0.945 74 E CB 0.866 30.571 29.700 0.009 0.000 1.057 74 E HN 0.510 nan 8.360 nan 0.000 0.479 75 E N 1.523 121.672 120.200 -0.085 0.000 2.462 75 E HA 0.336 4.687 4.350 0.001 0.000 0.255 75 E C -0.107 176.412 176.600 -0.134 0.000 1.311 75 E CA -0.389 55.924 56.400 -0.145 0.000 1.629 75 E CB 0.134 29.757 29.700 -0.129 0.000 1.510 75 E HN 0.697 nan 8.360 nan 0.000 0.438 76 G N 0.065 108.796 108.800 -0.116 0.000 2.525 76 G HA2 -0.152 3.808 3.960 0.001 0.000 0.685 76 G HA3 -0.152 3.808 3.960 0.001 0.000 0.685 76 G C -0.616 174.266 174.900 -0.031 0.000 1.285 76 G CA -0.616 44.423 45.100 -0.101 0.000 0.849 76 G HN 0.470 nan 8.290 nan 0.000 0.653 77 C N 3.034 122.316 119.300 -0.030 0.000 2.539 77 C HA 0.821 5.281 4.460 0.001 0.000 0.392 77 C C -1.693 173.258 174.990 -0.066 0.000 1.269 77 C CA -1.429 57.585 59.018 -0.007 0.000 2.250 77 C CB 0.503 28.224 27.740 -0.031 0.000 2.584 77 C HN 0.718 nan 8.230 nan 0.000 0.589 78 P HA 0.215 nan 4.420 nan 0.000 0.276 78 P C -0.868 176.362 177.300 -0.116 0.000 1.230 78 P CA 0.269 63.309 63.100 -0.099 0.000 0.776 78 P CB 0.391 32.023 31.700 -0.112 0.000 0.888 79 E N 2.284 122.432 120.200 -0.086 0.000 2.452 79 E HA 0.246 4.597 4.350 0.001 0.000 0.261 79 E C 1.170 177.717 176.600 -0.087 0.000 0.987 79 E CA 1.003 57.356 56.400 -0.078 0.000 0.926 79 E CB -0.466 29.198 29.700 -0.061 0.000 0.934 79 E HN 0.734 nan 8.360 nan 0.000 0.452 80 G N 2.498 111.248 108.800 -0.083 0.000 2.424 80 G HA2 -0.273 3.687 3.960 0.001 0.000 0.207 80 G HA3 -0.273 3.687 3.960 0.001 0.000 0.207 80 G C 0.315 175.155 174.900 -0.100 0.000 1.061 80 G CA -0.173 44.878 45.100 -0.081 0.000 0.657 80 G HN 1.340 nan 8.290 nan 0.000 0.508 81 V N 1.312 121.135 119.914 -0.152 0.000 2.924 81 V HA 0.729 4.850 4.120 0.001 0.000 0.305 81 V C 0.853 176.844 176.094 -0.172 0.000 1.073 81 V CA 0.160 62.334 62.300 -0.210 0.000 1.098 81 V CB 1.728 33.311 31.823 -0.400 0.000 1.000 81 V HN 1.484 nan 8.190 nan 0.000 0.484 82 V N 6.642 126.471 119.914 -0.142 0.000 2.347 82 V HA 0.510 4.631 4.120 0.001 0.000 0.280 82 V C 0.248 176.322 176.094 -0.033 0.000 1.021 82 V CA -0.322 61.935 62.300 -0.072 0.000 0.847 82 V CB 0.521 32.319 31.823 -0.043 0.000 0.990 82 V HN 1.265 nan 8.190 nan 0.000 0.444 83 C N 3.824 123.130 119.300 0.011 0.000 2.478 83 C HA 0.684 5.145 4.460 0.001 0.000 0.379 83 C C 0.698 175.698 174.990 0.017 0.000 1.470 83 C CA -0.305 58.766 59.018 0.088 0.000 2.066 83 C CB 1.631 29.470 27.740 0.166 0.000 2.001 83 C HN 0.876 nan 8.230 nan 0.000 0.550 84 S N 0.606 116.300 115.700 -0.009 0.000 2.707 84 S HA 0.442 4.913 4.470 0.001 0.000 0.312 84 S C -0.681 173.748 174.600 -0.285 0.000 1.116 84 S CA -0.327 57.807 58.200 -0.110 0.000 1.078 84 S CB 0.639 63.818 63.200 -0.034 0.000 0.997 84 S HN 0.534 nan 8.310 nan 0.000 0.477 85 I N 5.191 125.489 120.570 -0.454 0.000 2.329 85 I HA 0.335 4.506 4.170 0.001 0.000 0.295 85 I C -0.324 175.525 176.117 -0.446 0.000 1.109 85 I CA -0.136 60.746 61.300 -0.697 0.000 1.297 85 I CB 0.061 37.282 38.000 -1.299 0.000 1.433 85 I HN 0.424 nan 8.210 nan 0.000 0.509 86 L N 8.666 129.609 121.223 -0.467 0.000 2.679 86 L HA 0.190 4.530 4.340 0.001 0.000 0.241 86 L C 0.044 176.725 176.870 -0.314 0.000 1.441 86 L CA 0.518 55.029 54.840 -0.547 0.000 1.181 86 L CB -1.558 40.037 42.059 -0.772 0.000 1.451 86 L HN 0.562 nan 8.230 nan 0.000 0.446 87 I N 0.873 121.345 120.570 -0.163 0.000 2.588 87 I HA 0.016 4.187 4.170 0.001 0.000 0.283 87 I C 0.761 176.851 176.117 -0.046 0.000 1.119 87 I CA 0.437 61.630 61.300 -0.178 0.000 1.419 87 I CB 0.312 38.227 38.000 -0.141 0.000 1.394 87 I HN 0.249 nan 8.210 nan 0.000 0.562 88 K N 5.392 125.526 120.400 -0.445 0.000 2.307 88 K HA 0.532 4.852 4.320 0.001 0.000 0.263 88 K C -0.514 175.884 176.600 -0.337 0.000 0.973 88 K CA -0.834 55.194 56.287 -0.431 0.000 0.846 88 K CB 1.184 33.212 32.500 -0.785 0.000 1.100 88 K HN 0.350 nan 8.250 nan 0.000 0.438 89 R N 1.239 121.712 120.500 -0.046 0.000 2.573 89 R HA 0.193 4.533 4.340 0.001 0.000 0.272 89 R C -0.959 175.500 176.300 0.265 0.000 1.009 89 R CA -0.526 55.651 56.100 0.128 0.000 1.059 89 R CB 0.769 31.109 30.300 0.067 0.000 1.112 89 R HN 0.511 nan 8.270 nan 0.000 0.517 90 D N 1.123 121.723 120.400 0.334 0.000 2.558 90 D HA 0.143 4.784 4.640 0.001 0.000 0.221 90 D C -0.626 175.770 176.300 0.159 0.000 1.143 90 D CA -0.053 54.117 54.000 0.284 0.000 1.010 90 D CB 0.375 41.294 40.800 0.198 0.000 1.068 90 D HN 0.457 nan 8.370 nan 0.000 0.511 91 S N -0.606 115.169 115.700 0.124 0.000 2.565 91 S HA 0.380 4.850 4.470 0.001 0.000 0.207 91 S C 1.290 175.916 174.600 0.044 0.000 0.769 91 S CA -0.289 57.954 58.200 0.071 0.000 0.945 91 S CB -0.451 62.785 63.200 0.059 0.000 1.653 91 S HN 0.603 nan 8.310 nan 0.000 0.509 92 G N 1.803 110.632 108.800 0.049 0.000 2.300 92 G HA2 -0.389 3.571 3.960 0.001 0.000 0.267 92 G HA3 -0.389 3.571 3.960 0.001 0.000 0.267 92 G C 0.046 174.911 174.900 -0.059 0.000 0.980 92 G CA 1.152 46.253 45.100 0.001 0.000 0.635 92 G HN 1.228 nan 8.290 nan 0.000 0.552 93 E N 0.092 120.261 120.200 -0.051 0.000 2.313 93 E HA 0.611 4.962 4.350 0.001 0.000 0.272 93 E C -0.455 176.032 176.600 -0.187 0.000 1.038 93 E CA -0.962 55.375 56.400 -0.104 0.000 0.863 93 E CB 0.806 30.475 29.700 -0.051 0.000 1.060 93 E HN 0.282 nan 8.360 nan 0.000 0.402 94 L N 3.384 124.442 121.223 -0.274 0.000 2.356 94 L HA 0.417 4.758 4.340 0.001 0.000 0.277 94 L C -0.554 176.247 176.870 -0.116 0.000 0.996 94 L CA -0.492 54.109 54.840 -0.400 0.000 0.822 94 L CB 1.540 42.992 42.059 -1.013 0.000 1.256 94 L HN 0.564 nan 8.230 nan 0.000 0.413 95 L N 5.544 126.790 121.223 0.039 0.000 2.454 95 L HA 0.417 4.757 4.340 0.001 0.000 0.258 95 L C -2.268 174.670 176.870 0.114 0.000 1.025 95 L CA -1.140 53.733 54.840 0.054 0.000 0.901 95 L CB 2.286 44.344 42.059 -0.002 0.000 1.210 95 L HN 0.376 nan 8.230 nan 0.000 0.457 96 P HA 0.177 nan 4.420 nan 0.000 0.219 96 P C -0.203 177.082 177.300 -0.025 0.000 1.847 96 P CA -0.327 62.817 63.100 0.073 0.000 1.059 96 P CB 0.104 31.900 31.700 0.160 0.000 1.900 97 L N 1.273 122.445 121.223 -0.085 0.000 2.525 97 L HA 0.174 4.515 4.340 0.001 0.000 0.278 97 L C 1.110 177.900 176.870 -0.135 0.000 1.218 97 L CA -0.067 54.705 54.840 -0.113 0.000 0.878 97 L CB 0.051 42.013 42.059 -0.161 0.000 1.127 97 L HN 0.228 nan 8.230 nan 0.000 0.492 98 A N 4.481 127.252 122.820 -0.083 0.000 2.309 98 A HA 0.751 5.071 4.320 0.001 0.000 0.298 98 A C -0.387 177.163 177.584 -0.057 0.000 1.165 98 A CA -0.455 51.546 52.037 -0.060 0.000 0.821 98 A CB 0.995 19.979 19.000 -0.027 0.000 1.102 98 A HN 0.503 nan 8.150 nan 0.000 0.500 99 V N 0.729 120.618 119.914 -0.042 0.000 3.012 99 V HA 0.664 4.785 4.120 0.001 0.000 0.307 99 V C -0.381 175.717 176.094 0.006 0.000 1.166 99 V CA -0.964 61.331 62.300 -0.007 0.000 0.974 99 V CB 1.771 33.616 31.823 0.037 0.000 1.040 99 V HN 0.975 nan 8.190 nan 0.000 0.428 100 R N 2.411 122.915 120.500 0.007 0.000 2.393 100 R HA 0.751 5.091 4.340 0.001 0.000 0.310 100 R C -0.721 175.581 176.300 0.002 0.000 0.968 100 R CA -0.637 55.456 56.100 -0.012 0.000 0.867 100 R CB 1.392 31.680 30.300 -0.020 0.000 1.124 100 R HN 0.683 nan 8.270 nan 0.000 0.450 101 M N 2.357 121.947 119.600 -0.018 0.000 2.209 101 M HA 0.387 4.867 4.480 0.001 0.000 0.355 101 M C 0.525 176.800 176.300 -0.041 0.000 1.171 101 M CA -0.641 54.647 55.300 -0.020 0.000 1.069 101 M CB 1.236 33.812 32.600 -0.040 0.000 1.622 101 M HN 0.778 nan 8.290 nan 0.000 0.459 102 G N 1.232 110.009 108.800 -0.038 0.000 2.971 102 G HA2 0.805 4.765 3.960 0.001 0.000 0.235 102 G HA3 0.805 4.765 3.960 0.001 0.000 0.235 102 G C -0.822 174.042 174.900 -0.059 0.000 1.351 102 G CA -0.597 44.477 45.100 -0.045 0.000 1.039 102 G HN 0.857 nan 8.290 nan 0.000 0.563 103 A N -1.022 121.763 122.820 -0.058 0.000 2.346 103 A HA 0.558 4.878 4.320 0.001 0.000 0.252 103 A C 0.333 177.861 177.584 -0.094 0.000 1.089 103 A CA -0.330 51.667 52.037 -0.067 0.000 0.797 103 A CB 0.033 19.001 19.000 -0.054 0.000 1.047 103 A HN 0.524 nan 8.150 nan 0.000 0.494 104 I N 0.233 120.738 120.570 -0.108 0.000 2.696 104 I HA 0.401 4.572 4.170 0.001 0.000 0.284 104 I C 0.710 176.709 176.117 -0.196 0.000 1.129 104 I CA 0.738 61.929 61.300 -0.182 0.000 1.410 104 I CB 1.076 38.994 38.000 -0.137 0.000 1.399 104 I HN 0.835 nan 8.210 nan 0.000 0.579 105 A N 3.904 126.531 122.820 -0.321 0.000 2.536 105 A HA 0.794 5.114 4.320 0.001 0.000 0.293 105 A C -1.402 176.047 177.584 -0.225 0.000 1.119 105 A CA -0.552 51.364 52.037 -0.202 0.000 0.654 105 A CB 1.532 20.456 19.000 -0.127 0.000 1.291 105 A HN 0.562 nan 8.150 nan 0.000 0.439 106 S N 0.855 116.508 115.700 -0.079 0.000 2.750 106 S HA 0.589 5.059 4.470 0.001 0.000 0.276 106 S C -0.208 174.386 174.600 -0.009 0.000 1.165 106 S CA -0.777 57.407 58.200 -0.026 0.000 1.047 106 S CB 0.860 64.094 63.200 0.056 0.000 1.056 106 S HN 0.971 nan 8.310 nan 0.000 0.481 107 M N 1.238 120.831 119.600 -0.012 0.000 2.369 107 M HA 0.601 5.082 4.480 0.001 0.000 0.291 107 M C -0.046 176.261 176.300 0.011 0.000 1.178 107 M CA -0.701 54.598 55.300 -0.000 0.000 0.996 107 M CB 0.054 32.654 32.600 -0.001 0.000 1.472 107 M HN 0.506 nan 8.290 nan 0.000 0.496 108 K N -0.050 120.356 120.400 0.011 0.000 2.414 108 K HA 0.501 4.822 4.320 0.001 0.000 0.204 108 K C 0.147 176.754 176.600 0.012 0.000 1.026 108 K CA -0.196 56.098 56.287 0.013 0.000 1.108 108 K CB -0.863 31.643 32.500 0.011 0.000 0.855 108 K HN 0.637 nan 8.250 nan 0.000 0.517 109 I N 3.009 123.586 120.570 0.012 0.000 3.207 109 I HA -0.278 3.893 4.170 0.001 0.000 0.318 109 I C 0.467 176.588 176.117 0.007 0.000 1.200 109 I CA 0.309 61.616 61.300 0.012 0.000 1.451 109 I CB 0.030 38.038 38.000 0.014 0.000 1.299 109 I HN 0.400 nan 8.210 nan 0.000 0.564 110 Q N 4.867 124.670 119.800 0.005 0.000 2.586 110 Q HA 0.172 4.512 4.340 0.001 0.000 0.312 110 Q C 0.811 176.809 176.000 -0.004 0.000 1.165 110 Q CA 0.636 56.440 55.803 0.002 0.000 1.065 110 Q CB -0.572 28.168 28.738 0.002 0.000 1.054 110 Q HN 0.950 nan 8.270 nan 0.000 0.408 111 G N 1.887 110.687 108.800 0.000 0.000 2.217 111 G HA2 -0.353 3.607 3.960 0.001 0.000 0.246 111 G HA3 -0.353 3.607 3.960 0.001 0.000 0.246 111 G C 0.034 174.935 174.900 0.002 0.000 0.990 111 G CA 0.032 45.132 45.100 -0.001 0.000 0.627 111 G HN 0.980 nan 8.290 nan 0.000 0.522 112 R N -0.693 119.809 120.500 0.004 0.000 2.663 112 R HA 0.653 4.993 4.340 0.001 0.000 0.267 112 R C -0.812 175.499 176.300 0.018 0.000 1.038 112 R CA -0.541 55.566 56.100 0.011 0.000 0.886 112 R CB 0.693 30.997 30.300 0.007 0.000 1.249 112 R HN 0.918 nan 8.270 nan 0.000 0.463 113 L N 2.287 123.526 121.223 0.026 0.000 2.326 113 L HA 0.764 5.105 4.340 0.001 0.000 0.278 113 L C -1.301 175.599 176.870 0.049 0.000 1.092 113 L CA -0.462 54.399 54.840 0.034 0.000 0.810 113 L CB 1.720 43.801 42.059 0.036 0.000 1.153 113 L HN 0.380 nan 8.230 nan 0.000 0.439 114 V N 3.739 123.684 119.914 0.051 0.000 2.735 114 V HA 0.459 4.580 4.120 0.001 0.000 0.310 114 V C -0.766 175.370 176.094 0.070 0.000 1.061 114 V CA -0.554 61.783 62.300 0.062 0.000 0.913 114 V CB 1.468 33.311 31.823 0.035 0.000 1.005 114 V HN 0.900 nan 8.190 nan 0.000 0.428 115 H N 1.962 121.030 119.070 -0.003 0.000 2.538 115 H HA 0.852 5.409 4.556 0.001 0.000 0.353 115 H C -0.168 175.142 175.328 -0.031 0.000 1.109 115 H CA 0.486 56.526 56.048 -0.015 0.000 1.192 115 H CB 2.135 31.890 29.762 -0.011 0.000 1.555 115 H HN 0.979 nan 8.280 nan 0.000 0.518 116 G N 2.901 111.391 108.800 -0.516 0.000 2.333 116 G HA2 0.001 3.962 3.960 0.001 0.000 0.288 116 G HA3 0.001 3.962 3.960 0.001 0.000 0.288 116 G C -1.505 173.211 174.900 -0.306 0.000 1.286 116 G CA -0.953 43.993 45.100 -0.256 0.000 0.865 116 G HN 0.619 nan 8.290 nan 0.000 0.506 117 Q N 0.589 120.261 119.800 -0.213 0.000 2.307 117 Q HA 0.520 4.861 4.340 0.001 0.000 0.259 117 Q C 0.895 176.802 176.000 -0.155 0.000 0.998 117 Q CA -0.025 55.668 55.803 -0.183 0.000 0.923 117 Q CB 0.585 29.219 28.738 -0.173 0.000 1.196 117 Q HN 0.865 nan 8.270 nan 0.000 0.416 118 S N 2.417 118.046 115.700 -0.118 0.000 2.655 118 S HA 0.865 5.336 4.470 0.001 0.000 0.265 118 S C 0.151 174.731 174.600 -0.033 0.000 1.240 118 S CA -0.060 58.100 58.200 -0.066 0.000 0.986 118 S CB 1.638 64.805 63.200 -0.056 0.000 0.985 118 S HN 0.745 nan 8.310 nan 0.000 0.562 119 G N -0.067 108.742 108.800 0.014 0.000 2.632 119 G HA2 0.512 4.473 3.960 0.001 0.000 0.292 119 G HA3 0.512 4.473 3.960 0.001 0.000 0.292 119 G C -1.432 173.499 174.900 0.052 0.000 1.465 119 G CA -0.992 44.134 45.100 0.042 0.000 0.824 119 G HN 0.691 nan 8.290 nan 0.000 0.509 120 M N 0.912 120.533 119.600 0.035 0.000 2.436 120 M HA 0.472 4.953 4.480 0.001 0.000 0.331 120 M C -0.916 175.396 176.300 0.021 0.000 1.135 120 M CA -0.890 54.424 55.300 0.024 0.000 0.987 120 M CB 2.038 34.643 32.600 0.009 0.000 1.687 120 M HN 0.269 nan 8.290 nan 0.000 0.445 121 L N 2.831 124.063 121.223 0.015 0.000 2.343 121 L HA 0.361 4.702 4.340 0.001 0.000 0.275 121 L C -0.334 176.532 176.870 -0.006 0.000 1.056 121 L CA -0.310 54.529 54.840 -0.002 0.000 0.804 121 L CB 1.236 43.292 42.059 -0.004 0.000 1.203 121 L HN 0.516 nan 8.230 nan 0.000 0.440 122 L N 3.516 124.731 121.223 -0.014 0.000 2.783 122 L HA 0.354 4.695 4.340 0.001 0.000 0.235 122 L C 0.739 177.602 176.870 -0.012 0.000 1.260 122 L CA 0.387 55.220 54.840 -0.012 0.000 1.184 122 L CB -0.694 41.356 42.059 -0.014 0.000 1.472 122 L HN 0.783 nan 8.230 nan 0.000 0.426 123 T N -3.344 111.205 114.554 -0.009 0.000 3.046 123 T HA 0.611 4.961 4.350 0.001 0.000 0.270 123 T C 0.951 175.650 174.700 -0.002 0.000 0.920 123 T CA 0.320 62.416 62.100 -0.006 0.000 0.874 123 T CB 1.608 70.471 68.868 -0.009 0.000 1.214 123 T HN 0.453 nan 8.240 nan 0.000 0.536 124 G N 1.861 110.662 108.800 0.000 0.000 1.894 124 G HA2 0.374 4.335 3.960 0.001 0.000 0.076 124 G HA3 0.374 4.335 3.960 0.001 0.000 0.076 124 G C -1.182 173.721 174.900 0.004 0.000 0.954 124 G CA -0.167 44.934 45.100 0.002 0.000 1.214 124 G HN 0.830 nan 8.290 nan 0.000 0.409 125 A N 0.823 123.646 122.820 0.005 0.000 2.277 125 A HA 0.688 5.009 4.320 0.001 0.000 0.318 125 A C 0.962 178.552 177.584 0.010 0.000 1.339 125 A CA 0.227 52.269 52.037 0.008 0.000 0.875 125 A CB 0.354 19.360 19.000 0.009 0.000 1.158 125 A HN 0.499 nan 8.150 nan 0.000 0.514 126 N N 2.177 120.883 118.700 0.011 0.000 2.028 126 N HA -0.130 4.611 4.740 0.001 0.000 0.194 126 N C 1.181 176.700 175.510 0.016 0.000 1.050 126 N CA 1.556 54.613 53.050 0.011 0.000 0.848 126 N CB -0.239 38.253 38.487 0.009 0.000 1.038 126 N HN 0.766 nan 8.380 nan 0.000 0.423 127 A N 1.239 124.072 122.820 0.023 0.000 2.511 127 A HA 0.112 4.433 4.320 0.001 0.000 0.242 127 A C 0.591 178.188 177.584 0.022 0.000 1.069 127 A CA 0.490 52.543 52.037 0.027 0.000 0.763 127 A CB 0.310 19.331 19.000 0.035 0.000 1.001 127 A HN 0.225 nan 8.150 nan 0.000 0.498 128 K N 1.668 122.081 120.400 0.022 0.000 3.257 128 K HA 0.292 4.613 4.320 0.001 0.000 0.196 128 K C 0.903 177.514 176.600 0.019 0.000 1.089 128 K CA 0.479 56.777 56.287 0.019 0.000 0.959 128 K CB 0.493 33.002 32.500 0.015 0.000 0.719 128 K HN 1.523 nan 8.250 nan 0.000 0.446 129 G N 1.819 110.632 108.800 0.022 0.000 4.526 129 G HA2 -0.417 3.544 3.960 0.001 0.000 0.217 129 G HA3 -0.417 3.544 3.960 0.001 0.000 0.217 129 G C 0.682 175.597 174.900 0.024 0.000 1.428 129 G CA 0.778 45.891 45.100 0.021 0.000 0.928 129 G HN 0.313 nan 8.290 nan 0.000 0.639 130 M N 0.683 120.296 119.600 0.021 0.000 2.279 130 M HA 0.501 4.981 4.480 0.001 0.000 0.306 130 M C 0.717 177.030 176.300 0.021 0.000 0.965 130 M CA 0.643 55.956 55.300 0.022 0.000 1.038 130 M CB 0.343 32.954 32.600 0.018 0.000 1.636 130 M HN 0.270 nan 8.290 nan 0.000 0.574 131 D N 1.233 121.645 120.400 0.019 0.000 2.045 131 D HA 0.216 4.856 4.640 0.001 0.000 0.280 131 D C 0.282 176.589 176.300 0.011 0.000 1.117 131 D CA 0.608 54.617 54.000 0.014 0.000 1.001 131 D CB 0.550 41.358 40.800 0.014 0.000 1.159 131 D HN 0.145 nan 8.370 nan 0.000 0.477 132 L N 0.109 121.336 121.223 0.007 0.000 3.100 132 L HA 0.571 4.912 4.340 0.001 0.000 0.259 132 L C 0.455 177.321 176.870 -0.007 0.000 1.316 132 L CA -0.349 54.491 54.840 -0.000 0.000 0.992 132 L CB -0.553 41.505 42.059 -0.002 0.000 1.390 132 L HN 0.232 nan 8.230 nan 0.000 0.550 133 G N 0.205 109.004 108.800 -0.002 0.000 3.251 133 G HA2 0.598 4.558 3.960 0.001 0.000 0.248 133 G HA3 0.598 4.558 3.960 0.001 0.000 0.248 133 G C -0.688 174.205 174.900 -0.011 0.000 1.320 133 G CA -0.237 44.859 45.100 -0.006 0.000 0.982 133 G HN 0.207 nan 8.290 nan 0.000 0.575 134 T N 0.010 114.565 114.554 0.001 0.000 2.806 134 T HA 0.560 4.910 4.350 0.001 0.000 0.290 134 T C 0.277 175.033 174.700 0.093 0.000 0.966 134 T CA -0.608 61.500 62.100 0.013 0.000 1.060 134 T CB 1.150 70.014 68.868 -0.007 0.000 0.927 134 T HN 0.763 nan 8.240 nan 0.000 0.485 135 L N 0.464 121.746 121.223 0.099 0.000 2.334 135 L HA 0.762 5.103 4.340 0.001 0.000 0.270 135 L C -2.988 173.975 176.870 0.154 0.000 1.018 135 L CA -2.799 52.108 54.840 0.113 0.000 0.811 135 L CB 0.718 42.828 42.059 0.085 0.000 1.271 135 L HN 0.297 nan 8.230 nan 0.000 0.443 136 P HA 0.098 nan 4.420 nan 0.000 0.261 136 P C 0.664 178.062 177.300 0.162 0.000 1.165 136 P CA 1.871 65.046 63.100 0.125 0.000 0.759 136 P CB 0.387 32.137 31.700 0.083 0.000 0.772 137 G N 2.875 111.798 108.800 0.204 0.000 2.184 137 G HA2 -0.185 3.776 3.960 0.001 0.000 0.206 137 G HA3 -0.185 3.776 3.960 0.001 0.000 0.206 137 G C 0.772 175.936 174.900 0.439 0.000 0.995 137 G CA 0.034 45.288 45.100 0.255 0.000 0.651 137 G HN 0.462 nan 8.290 nan 0.000 0.511 138 D N 0.276 120.927 120.400 0.419 0.000 2.366 138 D HA 0.137 4.778 4.640 0.001 0.000 0.205 138 D C 1.908 178.513 176.300 0.508 0.000 1.022 138 D CA 0.781 55.038 54.000 0.427 0.000 0.868 138 D CB -0.330 40.638 40.800 0.280 0.000 0.953 138 D HN 0.709 nan 8.370 nan 0.000 0.514 139 C N 0.530 120.127 119.300 0.494 0.000 2.437 139 C HA 0.484 4.944 4.460 0.001 0.000 0.399 139 C C 1.822 177.026 174.990 0.357 0.000 1.478 139 C CA -0.019 59.217 59.018 0.363 0.000 1.538 139 C CB -0.553 27.386 27.740 0.332 0.000 2.506 139 C HN 0.556 nan 8.230 nan 0.000 0.603 140 G N 1.408 110.354 108.800 0.243 0.000 2.211 140 G HA2 0.199 4.160 3.960 0.001 0.000 0.201 140 G HA3 0.199 4.160 3.960 0.001 0.000 0.201 140 G C 0.253 175.247 174.900 0.155 0.000 0.997 140 G CA 0.104 45.295 45.100 0.152 0.000 0.652 140 G HN 1.815 nan 8.290 nan 0.000 0.500 141 A N 1.926 124.856 122.820 0.184 0.000 2.462 141 A HA 0.649 4.970 4.320 0.001 0.000 0.243 141 A C -1.147 176.433 177.584 -0.007 0.000 1.076 141 A CA -0.250 51.797 52.037 0.017 0.000 0.773 141 A CB 0.351 19.292 19.000 -0.097 0.000 1.010 141 A HN 0.304 nan 8.150 nan 0.000 0.493 142 P HA 0.205 nan 4.420 nan 0.000 0.276 142 P C -1.358 175.828 177.300 -0.190 0.000 1.244 142 P CA 0.009 62.930 63.100 -0.299 0.000 0.801 142 P CB 0.497 31.616 31.700 -0.969 0.000 1.006 143 Y N 0.769 120.904 120.300 -0.276 0.000 2.478 143 Y HA 0.345 4.896 4.550 0.001 0.000 0.329 143 Y C 0.609 176.421 175.900 -0.146 0.000 0.967 143 Y CA -0.936 57.065 58.100 -0.164 0.000 1.255 143 Y CB 1.484 39.905 38.460 -0.065 0.000 1.103 143 Y HN 0.140 nan 8.280 nan 0.000 0.497 144 V N 1.663 121.547 119.914 -0.051 0.000 2.628 144 V HA 0.731 4.851 4.120 0.001 0.000 0.306 144 V C -1.092 175.135 176.094 0.222 0.000 1.045 144 V CA -1.177 61.130 62.300 0.012 0.000 0.905 144 V CB 1.318 33.082 31.823 -0.098 0.000 0.997 144 V HN 0.588 nan 8.190 nan 0.000 0.436 145 Y N 0.411 120.811 120.300 0.166 0.000 2.581 145 Y HA 0.748 5.299 4.550 0.001 0.000 0.345 145 Y C -0.489 175.335 175.900 -0.126 0.000 1.036 145 Y CA -1.639 56.511 58.100 0.083 0.000 1.042 145 Y CB 1.916 40.374 38.460 -0.002 0.000 1.289 145 Y HN 0.676 nan 8.280 nan 0.000 0.471 146 K N 2.649 122.845 120.400 -0.340 0.000 2.316 146 K HA 0.283 4.603 4.320 0.001 0.000 0.289 146 K C 0.307 176.782 176.600 -0.210 0.000 1.070 146 K CA -0.378 55.495 56.287 -0.690 0.000 0.928 146 K CB 0.864 32.831 32.500 -0.887 0.000 1.039 146 K HN 0.870 nan 8.250 nan 0.000 0.480 147 R N 3.371 123.730 120.500 -0.235 0.000 1.371 147 R HA 0.071 4.411 4.340 0.001 0.000 0.100 147 R C 1.144 177.398 176.300 -0.076 0.000 1.357 147 R CA 0.931 57.030 56.100 -0.001 0.000 1.953 147 R CB -0.592 29.686 30.300 -0.038 0.000 0.918 147 R HN 0.663 nan 8.270 nan 0.000 0.642 148 N N -0.105 118.551 118.700 -0.072 0.000 2.141 148 N HA -0.095 4.646 4.740 0.001 0.000 0.187 148 N C 0.828 176.270 175.510 -0.114 0.000 1.068 148 N CA 1.739 54.745 53.050 -0.074 0.000 0.906 148 N CB -0.177 38.284 38.487 -0.044 0.000 1.069 148 N HN 0.587 nan 8.380 nan 0.000 0.461 149 N N -0.578 118.068 118.700 -0.090 0.000 2.280 149 N HA 0.048 4.788 4.740 0.001 0.000 0.192 149 N C -0.930 174.518 175.510 -0.103 0.000 1.109 149 N CA 0.286 53.284 53.050 -0.087 0.000 0.855 149 N CB 0.171 38.633 38.487 -0.042 0.000 0.974 149 N HN 0.247 nan 8.380 nan 0.000 0.482 150 D N -0.321 120.001 120.400 -0.130 0.000 2.252 150 D HA 0.227 4.867 4.640 0.001 0.000 0.245 150 D C -0.814 175.364 176.300 -0.203 0.000 1.009 150 D CA -0.367 53.578 54.000 -0.092 0.000 0.870 150 D CB 1.504 42.271 40.800 -0.055 0.000 1.251 150 D HN 0.024 nan 8.370 nan 0.000 0.460 151 W N 2.895 124.151 121.300 -0.072 0.000 2.351 151 W HA 0.423 5.083 4.660 0.001 0.000 0.311 151 W C -0.386 176.038 176.519 -0.159 0.000 1.168 151 W CA -0.665 56.614 57.345 -0.109 0.000 1.200 151 W CB 0.971 30.399 29.460 -0.053 0.000 1.221 151 W HN 0.114 nan 8.180 nan 0.000 0.519 152 V N 3.292 123.222 119.914 0.026 0.000 3.158 152 V HA 0.844 4.965 4.120 0.001 0.000 0.311 152 V C -0.833 175.193 176.094 -0.113 0.000 1.181 152 V CA -1.056 61.180 62.300 -0.106 0.000 1.054 152 V CB 1.466 33.089 31.823 -0.333 0.000 1.085 152 V HN 0.245 nan 8.190 nan 0.000 0.446 153 V N -1.512 118.352 119.914 -0.082 0.000 2.656 153 V HA 0.533 4.653 4.120 0.001 0.000 0.307 153 V C 0.464 176.531 176.094 -0.046 0.000 1.051 153 V CA -0.015 62.234 62.300 -0.086 0.000 0.893 153 V CB 0.427 32.199 31.823 -0.084 0.000 0.999 153 V HN 1.129 nan 8.190 nan 0.000 0.426 154 C N 1.991 121.283 119.300 -0.013 0.000 2.487 154 C HA 0.786 5.247 4.460 0.001 0.000 0.311 154 C C 1.349 176.272 174.990 -0.112 0.000 1.367 154 C CA 0.635 59.642 59.018 -0.020 0.000 1.865 154 C CB -0.144 27.633 27.740 0.060 0.000 2.277 154 C HN 1.346 nan 8.230 nan 0.000 0.521 155 G N -0.008 108.743 108.800 -0.082 0.000 2.427 155 G HA2 0.526 4.486 3.960 0.001 0.000 0.306 155 G HA3 0.526 4.486 3.960 0.001 0.000 0.306 155 G C -1.512 173.376 174.900 -0.020 0.000 1.280 155 G CA 0.413 45.469 45.100 -0.074 0.000 0.837 155 G HN 0.682 nan 8.290 nan 0.000 0.482 156 V N -2.703 117.210 119.914 -0.002 0.000 3.001 156 V HA 0.805 4.926 4.120 0.001 0.000 0.314 156 V C -0.316 175.831 176.094 0.088 0.000 1.099 156 V CA -1.128 61.205 62.300 0.054 0.000 0.989 156 V CB 1.637 33.445 31.823 -0.026 0.000 1.040 156 V HN 1.028 nan 8.190 nan 0.000 0.434 157 H N 2.098 121.270 119.070 0.170 0.000 2.878 157 H HA 0.687 5.244 4.556 0.001 0.000 0.290 157 H C 0.674 176.064 175.328 0.103 0.000 1.065 157 H CA 0.593 56.781 56.048 0.232 0.000 1.477 157 H CB 1.439 31.381 29.762 0.301 0.000 1.484 157 H HN 0.982 nan 8.280 nan 0.000 0.504 158 A N 4.053 126.725 122.820 -0.247 0.000 1.901 158 A HA 0.605 4.925 4.320 0.001 0.000 0.210 158 A C 0.703 178.183 177.584 -0.173 0.000 1.208 158 A CA 0.845 52.773 52.037 -0.181 0.000 0.644 158 A CB 0.036 18.977 19.000 -0.098 0.000 0.863 158 A HN 0.808 nan 8.150 nan 0.000 0.454 159 A N -2.471 120.140 122.820 -0.348 0.000 2.493 159 A HA 0.785 5.106 4.320 0.001 0.000 0.300 159 A C -1.064 176.466 177.584 -0.090 0.000 1.152 159 A CA -0.008 51.927 52.037 -0.170 0.000 0.643 159 A CB 0.132 19.119 19.000 -0.022 0.000 1.316 159 A HN 1.911 nan 8.150 nan 0.000 0.469 160 A N -0.151 122.698 122.820 0.048 0.000 2.555 160 A HA 0.731 5.051 4.320 0.001 0.000 0.297 160 A C -0.062 177.570 177.584 0.079 0.000 1.060 160 A CA 0.281 52.393 52.037 0.125 0.000 0.710 160 A CB 0.199 19.344 19.000 0.242 0.000 1.282 160 A HN 2.379 nan 8.150 nan 0.000 0.399 161 T N -0.253 114.338 114.554 0.062 0.000 2.680 161 T HA 0.234 4.585 4.350 0.001 0.000 0.314 161 T C 0.820 175.548 174.700 0.045 0.000 1.045 161 T CA 0.298 62.423 62.100 0.043 0.000 1.025 161 T CB 0.438 69.326 68.868 0.034 0.000 1.000 161 T HN 0.492 nan 8.240 nan 0.000 0.535 162 K N -0.264 120.156 120.400 0.034 0.000 2.400 162 K HA 0.235 4.556 4.320 0.001 0.000 0.194 162 K C 2.008 178.625 176.600 0.029 0.000 1.033 162 K CA 0.260 56.566 56.287 0.032 0.000 1.021 162 K CB -0.461 32.054 32.500 0.026 0.000 0.808 162 K HN 0.596 nan 8.250 nan 0.000 0.505 163 S N -0.468 115.247 115.700 0.026 0.000 2.660 163 S HA 0.265 4.735 4.470 0.001 0.000 0.227 163 S C 0.850 175.465 174.600 0.024 0.000 0.948 163 S CA 0.474 58.687 58.200 0.022 0.000 0.948 163 S CB -0.094 63.117 63.200 0.017 0.000 0.779 163 S HN 0.546 nan 8.310 nan 0.000 0.487 164 G N 1.969 110.788 108.800 0.031 0.000 4.257 164 G HA2 -0.363 3.598 3.960 0.001 0.000 0.270 164 G HA3 -0.363 3.598 3.960 0.001 0.000 0.270 164 G C 0.820 175.743 174.900 0.038 0.000 1.717 164 G CA 0.269 45.389 45.100 0.034 0.000 1.170 164 G HN 0.425 nan 8.290 nan 0.000 0.642 165 N N 1.558 120.274 118.700 0.028 0.000 2.106 165 N HA -0.098 4.643 4.740 0.001 0.000 0.200 165 N C 1.280 176.813 175.510 0.038 0.000 1.014 165 N CA 2.003 55.068 53.050 0.025 0.000 0.891 165 N CB -0.677 37.820 38.487 0.017 0.000 1.069 165 N HN 0.730 nan 8.380 nan 0.000 0.490 166 T N 0.980 115.559 114.554 0.041 0.000 2.930 166 T HA 0.366 4.717 4.350 0.001 0.000 0.306 166 T C 0.260 175.015 174.700 0.092 0.000 1.045 166 T CA -0.190 61.942 62.100 0.053 0.000 1.134 166 T CB 0.872 69.762 68.868 0.037 0.000 0.961 166 T HN 0.162 nan 8.240 nan 0.000 0.545 167 V N 0.248 120.233 119.914 0.119 0.000 3.130 167 V HA 0.930 5.050 4.120 0.001 0.000 0.310 167 V C -0.692 175.484 176.094 0.136 0.000 1.158 167 V CA -1.248 61.178 62.300 0.210 0.000 1.029 167 V CB 2.033 34.061 31.823 0.341 0.000 1.057 167 V HN 0.781 nan 8.190 nan 0.000 0.436 168 V N -0.332 119.650 119.914 0.113 0.000 2.656 168 V HA 0.772 4.893 4.120 0.001 0.000 0.307 168 V C -0.035 176.002 176.094 -0.095 0.000 1.051 168 V CA -0.427 61.862 62.300 -0.019 0.000 0.893 168 V CB 0.895 32.685 31.823 -0.054 0.000 0.999 168 V HN 1.520 nan 8.190 nan 0.000 0.426 169 C N 4.976 124.119 119.300 -0.262 0.000 2.303 169 C HA 0.891 5.352 4.460 0.001 0.000 0.326 169 C C 0.874 175.716 174.990 -0.248 0.000 1.285 169 C CA 0.282 59.024 59.018 -0.461 0.000 1.675 169 C CB -0.058 27.109 27.740 -0.955 0.000 2.289 169 C HN 1.549 nan 8.230 nan 0.000 0.512 170 A N 5.100 127.836 122.820 -0.140 0.000 2.388 170 A HA 0.635 4.956 4.320 0.001 0.000 0.257 170 A C -0.018 177.552 177.584 -0.024 0.000 1.095 170 A CA 0.102 52.133 52.037 -0.010 0.000 0.791 170 A CB 0.350 19.410 19.000 0.101 0.000 1.029 170 A HN 1.970 nan 8.150 nan 0.000 0.489 171 V N 0.024 119.863 119.914 -0.126 0.000 2.789 171 V HA 0.523 4.644 4.120 0.001 0.000 0.311 171 V C -0.411 175.187 176.094 -0.828 0.000 1.073 171 V CA -1.186 60.835 62.300 -0.465 0.000 0.921 171 V CB 1.549 33.188 31.823 -0.308 0.000 1.009 171 V HN 0.821 nan 8.190 nan 0.000 0.426 172 Q N 1.726 120.615 119.800 -1.519 0.000 2.361 172 Q HA 0.706 5.047 4.340 0.001 0.000 0.276 172 Q C 0.037 175.785 176.000 -0.420 0.000 1.022 172 Q CA 1.191 56.400 55.803 -0.989 0.000 0.898 172 Q CB 1.179 29.517 28.738 -0.667 0.000 1.246 172 Q HN 1.406 nan 8.270 nan 0.000 0.410 173 A N 0.000 122.670 122.820 -0.250 0.000 2.254 173 A HA 0.000 4.321 4.320 0.001 0.000 0.244 173 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 173 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486