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 2az3_1_I DATA FIRST_RESID 5 DATA SEQUENCE DERTFVMVKP DGVQRGLIGD IVTRLETKGL KMVGGKFMRI DEELAHEHYA DATA SEQUENCE EHEDKPFFDG LVSFITSGPV FAMVWEGADA TRQVRQLMGA TDAQDAAPGT DATA SEQUENCE IRGDYGNDLG HNLIHGSDHE DEGANEREIA LFFDDDELVD WDRDASAWVY DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.273 176.300 -0.045 0.000 2.045 5 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 5 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 6 E N 1.351 121.528 120.200 -0.038 0.000 2.459 6 E HA 0.125 4.475 4.350 -0.000 0.000 0.264 6 E C -0.273 176.337 176.600 0.017 0.000 1.055 6 E CA 0.629 57.025 56.400 -0.006 0.000 0.957 6 E CB 0.630 30.328 29.700 -0.003 0.000 0.952 6 E HN 0.016 nan 8.360 nan 0.000 0.448 7 R N 1.211 121.733 120.500 0.036 0.000 2.744 7 R HA 0.435 4.775 4.340 -0.000 0.000 0.279 7 R C -1.224 175.131 176.300 0.092 0.000 0.977 7 R CA -0.613 55.521 56.100 0.056 0.000 0.906 7 R CB 2.468 32.784 30.300 0.027 0.000 1.197 7 R HN 0.436 nan 8.270 nan 0.000 0.463 8 T N 1.646 116.279 114.554 0.131 0.000 2.952 8 T HA 0.384 4.734 4.350 -0.000 0.000 0.305 8 T C -1.706 173.133 174.700 0.230 0.000 1.064 8 T CA -0.536 61.666 62.100 0.170 0.000 1.008 8 T CB 0.679 69.624 68.868 0.129 0.000 1.078 8 T HN 0.340 nan 8.240 nan 0.000 0.459 9 F N 6.163 126.172 119.950 0.099 0.000 2.424 9 F HA 0.669 5.196 4.527 -0.000 0.000 0.356 9 F C -0.810 175.063 175.800 0.122 0.000 1.110 9 F CA -0.442 57.621 58.000 0.105 0.000 1.161 9 F CB 0.501 39.580 39.000 0.130 0.000 1.115 9 F HN 0.288 nan 8.300 nan 0.000 0.507 10 V N 7.956 127.563 119.914 -0.512 0.000 2.709 10 V HA 0.522 4.642 4.120 -0.000 0.000 0.308 10 V C -0.334 175.362 176.094 -0.664 0.000 1.062 10 V CA -0.902 61.142 62.300 -0.428 0.000 0.901 10 V CB 1.695 33.479 31.823 -0.065 0.000 1.003 10 V HN 0.873 nan 8.190 nan 0.000 0.425 11 M N 3.512 122.796 119.600 -0.526 0.000 2.446 11 M HA 0.848 5.328 4.480 -0.000 0.000 0.294 11 M C -1.818 174.406 176.300 -0.126 0.000 1.158 11 M CA -0.644 54.411 55.300 -0.409 0.000 0.899 11 M CB 2.356 34.618 32.600 -0.564 0.000 1.687 11 M HN 0.277 nan 8.290 nan 0.000 0.455 12 V N 3.591 123.492 119.914 -0.022 0.000 2.461 12 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 12 V C 0.218 176.321 176.094 0.014 0.000 1.047 12 V CA -0.510 61.825 62.300 0.059 0.000 0.955 12 V CB 1.047 32.972 31.823 0.171 0.000 0.988 12 V HN 0.867 nan 8.190 nan 0.000 0.471 13 K N 5.259 125.665 120.400 0.011 0.000 2.102 13 K HA 0.291 4.611 4.320 -0.000 0.000 0.244 13 K C -1.687 174.845 176.600 -0.113 0.000 1.021 13 K CA -1.468 54.768 56.287 -0.085 0.000 0.913 13 K CB 0.267 32.750 32.500 -0.028 0.000 1.062 13 K HN 0.251 nan 8.250 nan 0.000 0.485 14 P HA -0.274 nan 4.420 nan 0.000 0.217 14 P C 0.646 177.930 177.300 -0.027 0.000 1.151 14 P CA 1.678 64.657 63.100 -0.203 0.000 0.849 14 P CB 0.042 31.505 31.700 -0.394 0.000 0.787 15 D N -1.160 119.281 120.400 0.069 0.000 2.117 15 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 15 D C 2.224 178.572 176.300 0.080 0.000 0.982 15 D CA 1.803 55.873 54.000 0.116 0.000 0.828 15 D CB -1.594 39.284 40.800 0.131 0.000 0.967 15 D HN 0.147 nan 8.370 nan 0.000 0.464 16 G N 0.837 109.679 108.800 0.070 0.000 2.440 16 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 16 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 16 G C 1.915 176.837 174.900 0.037 0.000 1.154 16 G CA 1.339 46.462 45.100 0.039 0.000 0.767 16 G HN 0.308 nan 8.290 nan 0.000 0.552 17 V N 0.302 120.257 119.914 0.067 0.000 2.307 17 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 17 V C 2.782 178.922 176.094 0.076 0.000 1.045 17 V CA 2.277 64.641 62.300 0.108 0.000 1.024 17 V CB -0.370 31.549 31.823 0.159 0.000 0.651 17 V HN 0.399 nan 8.190 nan 0.000 0.449 18 Q N 0.222 120.059 119.800 0.061 0.000 2.119 18 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 18 Q C 2.169 178.191 176.000 0.036 0.000 0.972 18 Q CA 1.608 57.444 55.803 0.055 0.000 0.847 18 Q CB -0.163 28.614 28.738 0.065 0.000 0.903 18 Q HN 0.521 nan 8.270 nan 0.000 0.433 19 R N -1.311 119.204 120.500 0.025 0.000 2.310 19 R HA 0.205 4.545 4.340 -0.000 0.000 0.202 19 R C 0.547 176.827 176.300 -0.034 0.000 0.933 19 R CA 0.545 56.645 56.100 0.001 0.000 1.054 19 R CB 0.279 30.578 30.300 -0.002 0.000 0.985 19 R HN 0.363 nan 8.270 nan 0.000 0.489 20 G N 1.183 109.964 108.800 -0.032 0.000 2.160 20 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 20 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 20 G C 0.381 175.225 174.900 -0.093 0.000 1.022 20 G CA -0.151 44.916 45.100 -0.054 0.000 0.741 20 G HN 0.307 nan 8.290 nan 0.000 0.508 21 L N -0.274 120.883 121.223 -0.110 0.000 2.628 21 L HA 0.370 4.709 4.340 -0.000 0.000 0.229 21 L C 2.621 179.444 176.870 -0.078 0.000 1.137 21 L CA -0.364 54.370 54.840 -0.177 0.000 0.909 21 L CB -0.198 41.682 42.059 -0.298 0.000 1.137 21 L HN 0.309 nan 8.230 nan 0.000 0.470 22 I N 0.868 121.420 120.570 -0.029 0.000 2.208 22 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 22 I C 2.491 178.623 176.117 0.025 0.000 1.097 22 I CA 1.888 63.201 61.300 0.022 0.000 1.363 22 I CB -0.532 37.429 38.000 -0.065 0.000 1.051 22 I HN 0.369 nan 8.210 nan 0.000 0.413 23 G N -0.000 108.785 108.800 -0.025 0.000 2.408 23 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 23 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 23 G C 1.268 176.183 174.900 0.025 0.000 1.156 23 G CA 0.375 45.474 45.100 -0.002 0.000 0.793 23 G HN 0.288 nan 8.290 nan 0.000 0.535 24 D N 0.782 121.180 120.400 -0.002 0.000 2.158 24 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 24 D C 2.417 178.767 176.300 0.083 0.000 0.995 24 D CA 0.834 54.856 54.000 0.037 0.000 0.846 24 D CB 0.079 40.864 40.800 -0.025 0.000 0.941 24 D HN 0.372 nan 8.370 nan 0.000 0.456 25 I N 0.362 120.974 120.570 0.070 0.000 2.400 25 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 25 I C 2.485 178.643 176.117 0.069 0.000 1.109 25 I CA 0.256 61.607 61.300 0.084 0.000 1.425 25 I CB 0.002 38.056 38.000 0.089 0.000 1.094 25 I HN -0.169 nan 8.210 nan 0.000 0.425 26 V N 0.803 120.808 119.914 0.152 0.000 2.392 26 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 26 V C 2.513 178.693 176.094 0.144 0.000 1.059 26 V CA 2.445 64.897 62.300 0.254 0.000 1.051 26 V CB -0.920 31.117 31.823 0.356 0.000 0.658 26 V HN 0.460 nan 8.190 nan 0.000 0.455 27 T N 0.621 115.234 114.554 0.099 0.000 2.788 27 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 27 T C 1.911 176.619 174.700 0.014 0.000 1.044 27 T CA 1.445 63.585 62.100 0.068 0.000 1.139 27 T CB -0.245 68.659 68.868 0.060 0.000 0.867 27 T HN 0.575 nan 8.240 nan 0.000 0.454 28 R N 1.164 121.657 120.500 -0.012 0.000 2.189 28 R HA 0.110 4.450 4.340 -0.000 0.000 0.218 28 R C 2.153 178.356 176.300 -0.161 0.000 1.074 28 R CA 0.806 56.870 56.100 -0.060 0.000 0.991 28 R CB -0.876 29.398 30.300 -0.043 0.000 0.883 28 R HN 0.373 nan 8.270 nan 0.000 0.457 29 L N 1.173 122.220 121.223 -0.294 0.000 2.095 29 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 29 L C 2.287 178.921 176.870 -0.393 0.000 1.080 29 L CA 1.353 55.818 54.840 -0.626 0.000 0.759 29 L CB -0.304 40.862 42.059 -1.489 0.000 0.914 29 L HN 0.156 nan 8.230 nan 0.000 0.439 30 E N -0.464 119.676 120.200 -0.100 0.000 2.150 30 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 30 E C 2.025 178.656 176.600 0.053 0.000 0.985 30 E CA 1.634 58.117 56.400 0.138 0.000 0.814 30 E CB -0.110 29.734 29.700 0.241 0.000 0.752 30 E HN 0.456 nan 8.360 nan 0.000 0.466 31 T N 1.187 115.741 114.554 0.001 0.000 2.821 31 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 31 T C 1.771 176.451 174.700 -0.034 0.000 1.046 31 T CA 1.149 63.244 62.100 -0.009 0.000 1.139 31 T CB -0.075 68.784 68.868 -0.016 0.000 0.871 31 T HN -0.049 nan 8.240 nan 0.000 0.454 32 K N 0.992 121.353 120.400 -0.064 0.000 2.442 32 K HA 0.042 4.362 4.320 -0.000 0.000 0.198 32 K C 1.510 178.069 176.600 -0.068 0.000 1.044 32 K CA 1.045 57.287 56.287 -0.074 0.000 0.948 32 K CB -0.621 31.815 32.500 -0.107 0.000 0.762 32 K HN 0.427 nan 8.250 nan 0.000 0.472 33 G N -0.754 108.018 108.800 -0.048 0.000 2.179 33 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 33 G C -0.017 174.885 174.900 0.004 0.000 0.990 33 G CA 0.177 45.234 45.100 -0.072 0.000 0.646 33 G HN 0.198 nan 8.290 nan 0.000 0.517 34 L N 0.266 121.527 121.223 0.064 0.000 2.473 34 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 34 L C 0.826 177.937 176.870 0.402 0.000 1.215 34 L CA 0.154 55.120 54.840 0.209 0.000 0.823 34 L CB 0.684 42.819 42.059 0.127 0.000 1.099 34 L HN 0.262 nan 8.230 nan 0.000 0.483 35 K N 2.787 123.435 120.400 0.414 0.000 2.394 35 K HA 0.380 4.700 4.320 -0.000 0.000 0.260 35 K C -0.559 176.121 176.600 0.133 0.000 0.967 35 K CA -0.594 55.823 56.287 0.218 0.000 0.855 35 K CB 1.442 33.849 32.500 -0.154 0.000 1.101 35 K HN 0.540 nan 8.250 nan 0.000 0.433 36 M N 5.530 125.031 119.600 -0.165 0.000 2.238 36 M HA 0.032 4.512 4.480 -0.000 0.000 0.350 36 M C 0.130 176.388 176.300 -0.071 0.000 1.321 36 M CA 0.233 55.072 55.300 -0.768 0.000 1.097 36 M CB 0.909 33.018 32.600 -0.818 0.000 1.713 36 M HN 0.658 nan 8.290 nan 0.000 0.455 37 V N 1.607 121.406 119.914 -0.192 0.000 3.398 37 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 37 V C 0.186 176.204 176.094 -0.127 0.000 1.496 37 V CA 0.415 62.731 62.300 0.026 0.000 1.044 37 V CB -0.080 31.741 31.823 -0.003 0.000 0.880 37 V HN 0.925 nan 8.190 nan 0.000 0.443 38 G N -1.141 107.495 108.800 -0.273 0.000 2.755 38 G HA2 0.667 4.627 3.960 -0.000 0.000 0.297 38 G HA3 0.667 4.627 3.960 -0.000 0.000 0.297 38 G C -0.686 174.143 174.900 -0.118 0.000 1.441 38 G CA -0.102 44.843 45.100 -0.259 0.000 0.964 38 G HN 1.044 nan 8.290 nan 0.000 0.540 39 G N 0.516 109.423 108.800 0.178 0.000 2.682 39 G HA2 0.706 4.666 3.960 -0.000 0.000 0.300 39 G HA3 0.706 4.666 3.960 -0.000 0.000 0.300 39 G C -1.112 173.962 174.900 0.290 0.000 1.396 39 G CA -0.423 44.761 45.100 0.139 0.000 1.104 39 G HN 1.024 nan 8.290 nan 0.000 0.587 40 K N 0.961 121.479 120.400 0.197 0.000 2.568 40 K HA 0.711 5.031 4.320 -0.000 0.000 0.273 40 K C -2.227 174.601 176.600 0.380 0.000 0.951 40 K CA -1.122 55.336 56.287 0.284 0.000 0.854 40 K CB 2.260 34.813 32.500 0.089 0.000 1.424 40 K HN 0.340 nan 8.250 nan 0.000 0.427 41 F N 4.988 125.100 119.950 0.269 0.000 2.388 41 F HA 0.507 5.034 4.527 -0.000 0.000 0.358 41 F C -0.582 175.274 175.800 0.094 0.000 1.122 41 F CA -0.485 57.669 58.000 0.255 0.000 1.056 41 F CB 1.220 40.321 39.000 0.168 0.000 1.155 41 F HN 0.676 nan 8.300 nan 0.000 0.461 42 M N 4.516 123.947 119.600 -0.281 0.000 2.622 42 M HA 0.571 5.051 4.480 -0.000 0.000 0.276 42 M C -1.602 174.508 176.300 -0.317 0.000 1.265 42 M CA -1.095 54.068 55.300 -0.229 0.000 0.850 42 M CB 2.410 34.934 32.600 -0.127 0.000 1.720 42 M HN 0.498 nan 8.290 nan 0.000 0.465 43 R N 1.428 121.802 120.500 -0.211 0.000 2.254 43 R HA 0.645 4.985 4.340 -0.000 0.000 0.318 43 R C -1.172 175.049 176.300 -0.131 0.000 1.031 43 R CA -0.451 55.542 56.100 -0.179 0.000 0.905 43 R CB 0.874 31.095 30.300 -0.131 0.000 1.050 43 R HN 0.763 nan 8.270 nan 0.000 0.456 44 I N 4.329 124.827 120.570 -0.120 0.000 2.496 44 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 44 I C 0.153 176.208 176.117 -0.104 0.000 1.080 44 I CA -0.059 61.187 61.300 -0.090 0.000 1.404 44 I CB 0.791 38.760 38.000 -0.052 0.000 1.403 44 I HN 0.664 nan 8.210 nan 0.000 0.539 45 D N 4.595 124.929 120.400 -0.111 0.000 2.264 45 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 45 D C 0.743 176.979 176.300 -0.107 0.000 1.070 45 D CA -0.548 53.395 54.000 -0.095 0.000 0.912 45 D CB 0.814 41.565 40.800 -0.083 0.000 1.193 45 D HN 0.508 nan 8.370 nan 0.000 0.427 46 E N 0.424 120.568 120.200 -0.092 0.000 2.169 46 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 46 E C 1.317 177.836 176.600 -0.136 0.000 1.016 46 E CA 1.526 57.842 56.400 -0.141 0.000 0.817 46 E CB 0.062 29.743 29.700 -0.032 0.000 0.736 46 E HN 0.612 nan 8.360 nan 0.000 0.462 47 E N 0.319 120.515 120.200 -0.007 0.000 2.170 47 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 47 E C 2.262 178.863 176.600 0.002 0.000 0.981 47 E CA 0.375 56.825 56.400 0.083 0.000 0.830 47 E CB -0.167 29.571 29.700 0.064 0.000 0.775 47 E HN 0.194 nan 8.360 nan 0.000 0.470 48 L N 1.362 122.523 121.223 -0.103 0.000 2.093 48 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 48 L C 2.248 179.018 176.870 -0.168 0.000 1.085 48 L CA 1.774 56.490 54.840 -0.207 0.000 0.755 48 L CB -0.641 41.222 42.059 -0.326 0.000 0.904 48 L HN 0.001 nan 8.230 nan 0.000 0.435 49 A N -0.871 121.868 122.820 -0.136 0.000 1.883 49 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 49 A C 2.222 179.831 177.584 0.040 0.000 1.186 49 A CA 1.841 53.831 52.037 -0.078 0.000 0.624 49 A CB -1.036 17.871 19.000 -0.154 0.000 0.822 49 A HN 0.674 nan 8.150 nan 0.000 0.444 50 H N -0.783 118.380 119.070 0.156 0.000 2.321 50 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 50 H C 2.095 177.534 175.328 0.184 0.000 1.087 50 H CA 1.757 57.962 56.048 0.262 0.000 1.319 50 H CB -0.480 29.412 29.762 0.217 0.000 1.379 50 H HN 0.693 nan 8.280 nan 0.000 0.501 51 E N -0.145 120.165 120.200 0.183 0.000 2.070 51 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 51 E C 2.147 178.804 176.600 0.094 0.000 1.004 51 E CA 1.512 57.964 56.400 0.086 0.000 0.805 51 E CB -0.040 29.644 29.700 -0.027 0.000 0.744 51 E HN 0.467 nan 8.360 nan 0.000 0.451 52 H N -1.842 117.186 119.070 -0.071 0.000 2.502 52 H HA -0.031 4.525 4.556 -0.000 0.000 0.283 52 H C 0.001 175.295 175.328 -0.057 0.000 1.015 52 H CA 0.987 56.946 56.048 -0.148 0.000 1.298 52 H CB 0.249 29.826 29.762 -0.310 0.000 1.411 52 H HN 0.135 nan 8.280 nan 0.000 0.556 53 Y N -0.396 120.008 120.300 0.174 0.000 2.669 53 Y HA 0.491 5.041 4.550 -0.000 0.000 0.302 53 Y C 1.352 177.535 175.900 0.471 0.000 1.000 53 Y CA -0.165 58.108 58.100 0.290 0.000 1.222 53 Y CB -0.103 38.505 38.460 0.247 0.000 1.209 53 Y HN 0.333 nan 8.280 nan 0.000 0.571 54 A N 0.412 123.463 122.820 0.385 0.000 1.854 54 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 54 A C 2.299 179.978 177.584 0.158 0.000 1.192 54 A CA 1.886 54.069 52.037 0.244 0.000 0.611 54 A CB -0.792 18.287 19.000 0.132 0.000 0.832 54 A HN 0.487 nan 8.150 nan 0.000 0.442 55 E N 0.241 120.507 120.200 0.111 0.000 2.200 55 E HA -0.343 4.007 4.350 -0.000 0.000 0.211 55 E C 1.494 178.041 176.600 -0.088 0.000 1.048 55 E CA 2.317 58.683 56.400 -0.057 0.000 0.851 55 E CB -1.332 28.245 29.700 -0.204 0.000 0.747 55 E HN 0.954 nan 8.360 nan 0.000 0.462 56 H N -0.641 118.514 119.070 0.142 0.000 2.529 56 H HA 0.526 5.082 4.556 -0.000 0.000 0.277 56 H C 1.073 176.243 175.328 -0.263 0.000 1.004 56 H CA 0.438 56.520 56.048 0.057 0.000 1.167 56 H CB -0.668 29.246 29.762 0.254 0.000 1.445 56 H HN 0.639 nan 8.280 nan 0.000 0.554 57 E N 1.874 121.859 120.200 -0.358 0.000 2.757 57 E HA 0.012 4.362 4.350 -0.000 0.000 0.238 57 E C 0.147 176.271 176.600 -0.794 0.000 1.057 57 E CA 0.821 56.563 56.400 -1.096 0.000 0.952 57 E CB -0.897 28.492 29.700 -0.518 0.000 0.934 57 E HN 0.559 nan 8.360 nan 0.000 0.518 58 D N 0.247 120.080 120.400 -0.945 0.000 2.765 58 D HA -0.141 4.499 4.640 -0.000 0.000 0.189 58 D C 0.017 176.170 176.300 -0.246 0.000 0.939 58 D CA 1.376 55.136 54.000 -0.400 0.000 0.998 58 D CB -1.261 39.367 40.800 -0.287 0.000 1.044 58 D HN 0.691 nan 8.370 nan 0.000 0.457 59 K N 0.461 120.682 120.400 -0.298 0.000 2.187 59 K HA 0.219 4.539 4.320 -0.000 0.000 0.247 59 K C -1.333 175.099 176.600 -0.280 0.000 1.019 59 K CA -0.473 55.617 56.287 -0.328 0.000 0.893 59 K CB 0.405 32.552 32.500 -0.588 0.000 1.025 59 K HN 0.014 nan 8.250 nan 0.000 0.500 60 P HA -0.171 nan 4.420 nan 0.000 0.216 60 P C 1.094 178.395 177.300 0.002 0.000 1.153 60 P CA 1.601 64.673 63.100 -0.047 0.000 0.848 60 P CB -0.092 31.630 31.700 0.037 0.000 0.787 61 F N -2.344 117.669 119.950 0.105 0.000 2.661 61 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 61 F C 2.019 177.870 175.800 0.085 0.000 1.137 61 F CA -0.334 57.708 58.000 0.069 0.000 1.454 61 F CB -1.871 37.146 39.000 0.029 0.000 1.103 61 F HN -0.230 nan 8.300 nan 0.000 0.577 62 F N 1.923 121.745 119.950 -0.214 0.000 2.365 62 F HA -0.097 4.430 4.527 0.000 0.000 0.300 62 F C 1.776 177.599 175.800 0.037 0.000 1.090 62 F CA 1.405 59.351 58.000 -0.090 0.000 1.408 62 F CB -0.338 38.567 39.000 -0.158 0.000 1.060 62 F HN -0.019 nan 8.300 nan 0.000 0.534 63 D N -0.278 120.213 120.400 0.151 0.000 2.183 63 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 63 D C 2.385 178.704 176.300 0.031 0.000 0.962 63 D CA 1.265 55.322 54.000 0.094 0.000 0.849 63 D CB -0.538 40.345 40.800 0.137 0.000 0.978 63 D HN 0.436 nan 8.370 nan 0.000 0.488 64 G N 1.499 110.336 108.800 0.062 0.000 2.448 64 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 64 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 64 G C 1.681 176.623 174.900 0.071 0.000 1.135 64 G CA 0.098 45.238 45.100 0.068 0.000 0.784 64 G HN 0.223 nan 8.290 nan 0.000 0.543 65 L N 0.113 121.349 121.223 0.022 0.000 2.095 65 L HA 0.120 4.460 4.340 -0.000 0.000 0.204 65 L C 2.743 179.572 176.870 -0.067 0.000 1.080 65 L CA 0.685 55.524 54.840 -0.002 0.000 0.759 65 L CB -0.154 41.844 42.059 -0.101 0.000 0.914 65 L HN 0.042 nan 8.230 nan 0.000 0.439 66 V N -0.411 119.354 119.914 -0.248 0.000 2.295 66 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 66 V C 2.824 178.862 176.094 -0.094 0.000 1.049 66 V CA 2.028 64.180 62.300 -0.247 0.000 1.024 66 V CB -0.343 31.212 31.823 -0.445 0.000 0.648 66 V HN 0.665 nan 8.190 nan 0.000 0.447 67 S N -0.703 114.976 115.700 -0.035 0.000 2.374 67 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 67 S C 1.928 176.579 174.600 0.084 0.000 1.037 67 S CA 2.348 60.564 58.200 0.028 0.000 1.024 67 S CB -0.478 62.756 63.200 0.057 0.000 0.861 67 S HN 0.584 nan 8.310 nan 0.000 0.456 68 F N 1.758 121.693 119.950 -0.024 0.000 2.060 68 F HA 0.086 4.613 4.527 -0.000 0.000 0.295 68 F C 1.858 177.632 175.800 -0.043 0.000 1.120 68 F CA 1.389 59.378 58.000 -0.019 0.000 1.205 68 F CB -1.055 37.944 39.000 -0.002 0.000 0.986 68 F HN 0.268 nan 8.300 nan 0.000 0.470 69 I N -0.101 120.237 120.570 -0.388 0.000 3.083 69 I HA -0.171 3.999 4.170 -0.000 0.000 0.273 69 I C 1.543 177.499 176.117 -0.269 0.000 1.297 69 I CA 1.403 62.427 61.300 -0.459 0.000 1.452 69 I CB -0.490 37.461 38.000 -0.081 0.000 1.078 69 I HN 0.220 nan 8.210 nan 0.000 0.484 70 T N -1.458 112.989 114.554 -0.179 0.000 3.001 70 T HA 0.039 4.389 4.350 -0.000 0.000 0.251 70 T C 1.860 176.502 174.700 -0.096 0.000 1.040 70 T CA 0.807 62.834 62.100 -0.121 0.000 0.985 70 T CB 0.048 68.864 68.868 -0.088 0.000 1.011 70 T HN 0.505 nan 8.240 nan 0.000 0.509 71 S N 0.509 116.154 115.700 -0.091 0.000 2.453 71 S HA 0.299 4.769 4.470 -0.000 0.000 0.231 71 S C 1.122 175.694 174.600 -0.047 0.000 1.005 71 S CA 0.310 58.495 58.200 -0.026 0.000 0.949 71 S CB 0.093 63.332 63.200 0.065 0.000 0.774 71 S HN 0.509 nan 8.310 nan 0.000 0.510 72 G N 0.900 109.635 108.800 -0.109 0.000 2.649 72 G HA2 0.582 4.542 3.960 -0.000 0.000 0.290 72 G HA3 0.582 4.542 3.960 -0.000 0.000 0.290 72 G C -3.441 171.355 174.900 -0.172 0.000 1.426 72 G CA -1.469 43.570 45.100 -0.102 0.000 0.794 72 G HN 0.052 nan 8.290 nan 0.000 0.483 73 P HA 0.386 nan 4.420 nan 0.000 0.271 73 P C -0.596 176.489 177.300 -0.358 0.000 1.233 73 P CA -0.169 62.691 63.100 -0.401 0.000 0.789 73 P CB 1.601 32.874 31.700 -0.711 0.000 0.951 74 V N 1.337 121.002 119.914 -0.415 0.000 3.001 74 V HA 0.413 4.533 4.120 -0.000 0.000 0.314 74 V C -0.857 175.175 176.094 -0.103 0.000 1.099 74 V CA -0.613 61.560 62.300 -0.212 0.000 0.989 74 V CB 1.994 33.705 31.823 -0.187 0.000 1.040 74 V HN 0.410 nan 8.190 nan 0.000 0.434 75 F N 4.123 124.052 119.950 -0.035 0.000 2.325 75 F HA 0.779 5.306 4.527 0.000 0.000 0.369 75 F C 0.293 176.122 175.800 0.049 0.000 1.095 75 F CA -1.026 57.044 58.000 0.115 0.000 1.082 75 F CB 0.574 39.736 39.000 0.270 0.000 1.289 75 F HN 0.533 nan 8.300 nan 0.000 0.462 76 A N 7.637 130.216 122.820 -0.402 0.000 2.327 76 A HA 0.791 5.111 4.320 -0.000 0.000 0.283 76 A C -0.566 176.797 177.584 -0.368 0.000 1.127 76 A CA -0.363 51.474 52.037 -0.333 0.000 0.810 76 A CB 0.436 19.372 19.000 -0.106 0.000 1.066 76 A HN 0.823 nan 8.150 nan 0.000 0.492 77 M N 1.596 121.067 119.600 -0.216 0.000 2.575 77 M HA 0.498 4.978 4.480 -0.000 0.000 0.284 77 M C -1.373 174.899 176.300 -0.047 0.000 1.253 77 M CA -0.736 54.478 55.300 -0.142 0.000 0.861 77 M CB 2.404 34.897 32.600 -0.179 0.000 1.733 77 M HN 0.261 nan 8.290 nan 0.000 0.462 78 V N 0.863 120.595 119.914 -0.302 0.000 2.487 78 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 78 V C -1.569 174.310 176.094 -0.358 0.000 1.028 78 V CA -0.414 61.732 62.300 -0.257 0.000 0.860 78 V CB 1.573 33.105 31.823 -0.485 0.000 0.991 78 V HN 0.791 nan 8.190 nan 0.000 0.427 79 W N 2.107 123.379 121.300 -0.046 0.000 2.706 79 W HA 0.722 5.382 4.660 -0.000 0.000 0.346 79 W C 0.071 176.583 176.519 -0.012 0.000 1.071 79 W CA -0.403 56.935 57.345 -0.010 0.000 1.206 79 W CB 1.493 30.949 29.460 -0.007 0.000 1.413 79 W HN 0.546 nan 8.180 nan 0.000 0.542 80 E N 1.167 121.502 120.200 0.224 0.000 2.317 80 E HA 0.721 5.071 4.350 -0.000 0.000 0.270 80 E C -0.376 176.301 176.600 0.128 0.000 0.885 80 E CA -0.755 55.707 56.400 0.104 0.000 0.760 80 E CB 2.068 31.768 29.700 0.000 0.000 1.227 80 E HN 0.655 nan 8.360 nan 0.000 0.434 81 G N 0.966 109.813 108.800 0.079 0.000 2.350 81 G HA2 0.387 4.347 3.960 -0.000 0.000 0.305 81 G HA3 0.387 4.347 3.960 -0.000 0.000 0.305 81 G C -1.094 173.823 174.900 0.028 0.000 1.479 81 G CA -0.437 44.728 45.100 0.109 0.000 0.949 81 G HN 0.658 nan 8.290 nan 0.000 0.651 82 A N 0.415 123.205 122.820 -0.051 0.000 2.567 82 A HA 0.449 4.769 4.320 -0.000 0.000 0.240 82 A C 1.224 178.811 177.584 0.004 0.000 1.053 82 A CA 1.813 53.786 52.037 -0.107 0.000 0.755 82 A CB -0.157 18.726 19.000 -0.196 0.000 0.978 82 A HN 2.200 nan 8.150 nan 0.000 0.507 83 D N 0.619 121.007 120.400 -0.019 0.000 2.955 83 D HA -0.266 4.374 4.640 -0.000 0.000 0.226 83 D C 1.247 177.538 176.300 -0.015 0.000 1.178 83 D CA 1.725 55.716 54.000 -0.015 0.000 0.808 83 D CB -1.140 39.650 40.800 -0.018 0.000 1.099 83 D HN 0.995 nan 8.370 nan 0.000 0.421 84 A N -1.120 121.707 122.820 0.012 0.000 1.915 84 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 84 A C 2.372 179.952 177.584 -0.008 0.000 1.198 84 A CA 2.763 54.816 52.037 0.026 0.000 0.647 84 A CB -0.861 18.182 19.000 0.071 0.000 0.825 84 A HN 0.481 nan 8.150 nan 0.000 0.456 85 T N -0.961 113.595 114.554 0.003 0.000 2.674 85 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 85 T C 2.052 176.687 174.700 -0.108 0.000 1.039 85 T CA 1.634 63.739 62.100 0.009 0.000 1.150 85 T CB -0.252 68.663 68.868 0.079 0.000 0.864 85 T HN 0.654 nan 8.240 nan 0.000 0.427 86 R N 0.583 120.941 120.500 -0.237 0.000 2.092 86 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 86 R C 2.407 178.517 176.300 -0.317 0.000 1.119 86 R CA 1.102 56.851 56.100 -0.585 0.000 0.970 86 R CB -0.087 29.904 30.300 -0.515 0.000 0.864 86 R HN 0.261 nan 8.270 nan 0.000 0.440 87 Q N 0.133 119.832 119.800 -0.169 0.000 2.083 87 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 87 Q C 2.254 178.179 176.000 -0.126 0.000 0.969 87 Q CA 1.314 57.045 55.803 -0.121 0.000 0.838 87 Q CB -0.335 28.359 28.738 -0.073 0.000 0.900 87 Q HN 0.242 nan 8.270 nan 0.000 0.436 88 V N 1.453 121.292 119.914 -0.125 0.000 2.407 88 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 88 V C 2.489 178.515 176.094 -0.114 0.000 1.055 88 V CA 1.421 63.639 62.300 -0.138 0.000 1.049 88 V CB -0.400 31.343 31.823 -0.133 0.000 0.662 88 V HN 0.253 nan 8.190 nan 0.000 0.455 89 R N -0.220 120.215 120.500 -0.108 0.000 2.073 89 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 89 R C 2.338 178.605 176.300 -0.054 0.000 1.134 89 R CA 1.764 57.825 56.100 -0.065 0.000 0.952 89 R CB -0.592 29.681 30.300 -0.045 0.000 0.850 89 R HN 0.609 nan 8.270 nan 0.000 0.433 90 Q N 0.247 119.997 119.800 -0.083 0.000 2.030 90 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 90 Q C 2.333 178.301 176.000 -0.054 0.000 0.986 90 Q CA 1.590 57.358 55.803 -0.059 0.000 0.843 90 Q CB -0.248 28.447 28.738 -0.072 0.000 0.904 90 Q HN 0.269 nan 8.270 nan 0.000 0.420 91 L N -0.151 121.028 121.223 -0.072 0.000 2.089 91 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 91 L C 2.482 179.318 176.870 -0.057 0.000 1.079 91 L CA 1.233 56.028 54.840 -0.074 0.000 0.758 91 L CB -0.435 41.563 42.059 -0.103 0.000 0.891 91 L HN 0.391 nan 8.230 nan 0.000 0.433 92 M N -1.143 118.427 119.600 -0.049 0.000 2.077 92 M HA 0.053 4.533 4.480 -0.000 0.000 0.261 92 M C 1.219 177.511 176.300 -0.012 0.000 1.070 92 M CA 1.247 56.533 55.300 -0.024 0.000 1.125 92 M CB -0.414 32.173 32.600 -0.023 0.000 1.339 92 M HN 0.427 nan 8.290 nan 0.000 0.409 93 G N -0.162 108.631 108.800 -0.013 0.000 2.655 93 G HA2 0.022 3.982 3.960 -0.000 0.000 0.680 93 G HA3 0.022 3.982 3.960 -0.000 0.000 0.680 93 G C -0.464 174.442 174.900 0.010 0.000 1.302 93 G CA -0.711 44.385 45.100 -0.006 0.000 0.872 93 G HN 0.781 nan 8.290 nan 0.000 0.540 94 A N -0.468 122.359 122.820 0.010 0.000 2.616 94 A HA 0.462 4.782 4.320 -0.000 0.000 0.234 94 A C 2.038 179.636 177.584 0.024 0.000 1.024 94 A CA 2.138 54.185 52.037 0.017 0.000 0.758 94 A CB -0.012 18.994 19.000 0.010 0.000 0.939 94 A HN 2.606 nan 8.150 nan 0.000 0.510 95 T N 0.167 114.739 114.554 0.031 0.000 2.915 95 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 95 T C 0.573 175.287 174.700 0.025 0.000 1.071 95 T CA 1.419 63.542 62.100 0.039 0.000 1.132 95 T CB -0.274 68.626 68.868 0.055 0.000 0.878 95 T HN 0.665 nan 8.240 nan 0.000 0.479 96 D N 0.678 121.084 120.400 0.010 0.000 2.339 96 D HA 0.534 5.174 4.640 -0.000 0.000 0.241 96 D C 1.179 177.483 176.300 0.007 0.000 1.183 96 D CA 0.200 54.200 54.000 -0.001 0.000 0.859 96 D CB 1.213 42.007 40.800 -0.011 0.000 1.067 96 D HN 0.285 nan 8.370 nan 0.000 0.484 97 A N 4.367 127.196 122.820 0.014 0.000 1.948 97 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 97 A C 1.860 179.449 177.584 0.008 0.000 1.177 97 A CA 1.398 53.447 52.037 0.020 0.000 0.636 97 A CB -0.417 18.605 19.000 0.037 0.000 0.815 97 A HN 0.743 nan 8.150 nan 0.000 0.449 98 Q N -0.566 119.235 119.800 0.001 0.000 2.297 98 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 98 Q C 0.823 176.820 176.000 -0.005 0.000 0.981 98 Q CA 1.362 57.163 55.803 -0.004 0.000 0.876 98 Q CB -0.204 28.528 28.738 -0.009 0.000 0.921 98 Q HN 0.672 nan 8.270 nan 0.000 0.446 99 D N 0.339 120.736 120.400 -0.004 0.000 2.301 99 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 99 D C 0.391 176.688 176.300 -0.005 0.000 0.979 99 D CA 0.209 54.207 54.000 -0.004 0.000 0.874 99 D CB 0.137 40.936 40.800 -0.001 0.000 0.968 99 D HN 0.106 nan 8.370 nan 0.000 0.510 100 A N 1.206 124.024 122.820 -0.004 0.000 2.540 100 A HA 0.405 4.725 4.320 -0.000 0.000 0.239 100 A C 0.544 178.117 177.584 -0.018 0.000 1.061 100 A CA 0.058 52.090 52.037 -0.008 0.000 0.758 100 A CB 0.228 19.225 19.000 -0.005 0.000 0.991 100 A HN 0.167 nan 8.150 nan 0.000 0.502 101 A N 4.313 127.119 122.820 -0.023 0.000 2.351 101 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 101 A C -2.088 175.469 177.584 -0.046 0.000 1.087 101 A CA -1.533 50.487 52.037 -0.029 0.000 0.798 101 A CB -0.197 18.788 19.000 -0.026 0.000 1.033 101 A HN 0.715 nan 8.150 nan 0.000 0.488 102 P HA 0.243 nan 4.420 nan 0.000 0.268 102 P C 0.852 178.108 177.300 -0.074 0.000 1.205 102 P CA 1.404 64.463 63.100 -0.069 0.000 0.771 102 P CB 1.007 32.674 31.700 -0.055 0.000 0.858 103 G N 1.487 110.226 108.800 -0.102 0.000 2.258 103 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 103 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 103 G C 0.332 175.168 174.900 -0.105 0.000 1.006 103 G CA 0.401 45.442 45.100 -0.098 0.000 0.620 103 G HN 0.903 nan 8.290 nan 0.000 0.511 104 T N -0.946 113.547 114.554 -0.101 0.000 2.918 104 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 104 T C 1.722 176.346 174.700 -0.125 0.000 1.001 104 T CA -0.134 61.912 62.100 -0.090 0.000 1.041 104 T CB 1.747 70.581 68.868 -0.056 0.000 1.028 104 T HN 0.236 nan 8.240 nan 0.000 0.511 105 I N 0.554 121.079 120.570 -0.074 0.000 2.113 105 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 105 I C 3.059 179.182 176.117 0.010 0.000 1.064 105 I CA 1.652 62.947 61.300 -0.009 0.000 1.320 105 I CB -0.302 37.756 38.000 0.096 0.000 1.028 105 I HN 0.668 nan 8.210 nan 0.000 0.406 106 R N 0.317 120.830 120.500 0.021 0.000 2.090 106 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 106 R C 2.390 178.693 176.300 0.006 0.000 1.110 106 R CA 1.282 57.409 56.100 0.046 0.000 0.973 106 R CB -0.684 29.639 30.300 0.039 0.000 0.869 106 R HN 0.459 nan 8.270 nan 0.000 0.440 107 G N 0.467 109.243 108.800 -0.039 0.000 2.432 107 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.219 107 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.219 107 G C 0.745 175.587 174.900 -0.097 0.000 1.135 107 G CA 0.966 46.032 45.100 -0.055 0.000 0.767 107 G HN 0.215 nan 8.290 nan 0.000 0.550 108 D N -1.208 119.067 120.400 -0.209 0.000 2.271 108 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 108 D C 1.339 177.487 176.300 -0.254 0.000 0.967 108 D CA 0.586 54.371 54.000 -0.358 0.000 0.867 108 D CB 0.129 40.502 40.800 -0.712 0.000 0.960 108 D HN 0.404 nan 8.370 nan 0.000 0.509 109 Y N -0.252 120.055 120.300 0.011 0.000 2.467 109 Y HA 0.397 4.947 4.550 0.000 0.000 0.259 109 Y C 1.374 177.289 175.900 0.025 0.000 1.084 109 Y CA -0.388 57.724 58.100 0.019 0.000 1.275 109 Y CB 0.407 38.881 38.460 0.024 0.000 1.208 109 Y HN -0.218 nan 8.280 nan 0.000 0.511 110 G N -0.127 108.768 108.800 0.159 0.000 2.432 110 G HA2 0.384 4.344 3.960 -0.000 0.000 0.331 110 G HA3 0.384 4.344 3.960 -0.000 0.000 0.331 110 G C -0.584 174.354 174.900 0.064 0.000 1.170 110 G CA -0.461 44.707 45.100 0.113 0.000 0.943 110 G HN 0.029 nan 8.290 nan 0.000 0.483 111 N N -0.197 118.532 118.700 0.047 0.000 2.536 111 N HA 0.224 4.964 4.740 -0.000 0.000 0.286 111 N C -1.413 174.095 175.510 -0.004 0.000 1.577 111 N CA -0.364 52.697 53.050 0.018 0.000 0.883 111 N CB 0.718 39.213 38.487 0.014 0.000 1.390 111 N HN 0.529 nan 8.380 nan 0.000 0.491 112 D N -0.958 119.441 120.400 -0.002 0.000 2.654 112 D HA 0.203 4.842 4.640 -0.000 0.000 0.231 112 D C 0.121 176.404 176.300 -0.028 0.000 1.239 112 D CA -0.576 53.403 54.000 -0.035 0.000 0.790 112 D CB 1.289 42.053 40.800 -0.060 0.000 1.480 112 D HN -0.071 nan 8.370 nan 0.000 0.442 113 L N 1.692 122.880 121.223 -0.058 0.000 2.127 113 L HA 0.235 4.575 4.340 -0.000 0.000 0.203 113 L C 1.883 178.708 176.870 -0.076 0.000 1.080 113 L CA 1.524 56.326 54.840 -0.062 0.000 0.768 113 L CB -0.314 41.692 42.059 -0.088 0.000 0.924 113 L HN 0.619 nan 8.230 nan 0.000 0.444 114 G N -1.281 107.449 108.800 -0.117 0.000 2.464 114 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.214 114 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.214 114 G C 0.123 174.938 174.900 -0.141 0.000 1.218 114 G CA 0.182 45.192 45.100 -0.150 0.000 0.794 114 G HN 0.411 nan 8.290 nan 0.000 0.542 115 H N 1.156 119.984 119.070 -0.402 0.000 2.923 115 H HA 0.226 4.782 4.556 -0.000 0.000 0.251 115 H C 0.450 175.750 175.328 -0.047 0.000 1.741 115 H CA -0.522 55.340 56.048 -0.310 0.000 1.387 115 H CB -0.116 29.481 29.762 -0.274 0.000 1.740 115 H HN 0.475 nan 8.280 nan 0.000 0.544 116 N N 2.612 121.389 118.700 0.128 0.000 2.338 116 N HA 0.074 4.813 4.740 -0.000 0.000 0.251 116 N C 0.472 176.071 175.510 0.148 0.000 1.199 116 N CA -0.213 52.909 53.050 0.121 0.000 0.879 116 N CB 0.166 38.706 38.487 0.088 0.000 1.159 116 N HN 0.534 nan 8.380 nan 0.000 0.514 117 L N -1.754 119.574 121.223 0.175 0.000 2.700 117 L HA -0.239 4.101 4.340 -0.000 0.000 0.417 117 L C 0.032 176.978 176.870 0.126 0.000 0.711 117 L CA 1.571 56.498 54.840 0.145 0.000 3.266 117 L CB -1.099 41.043 42.059 0.138 0.000 0.570 117 L HN 0.375 nan 8.230 nan 0.000 0.784 118 I N -1.673 118.974 120.570 0.129 0.000 2.918 118 I HA 0.474 4.644 4.170 -0.000 0.000 0.301 118 I C -1.097 175.105 176.117 0.142 0.000 1.312 118 I CA -0.643 60.715 61.300 0.097 0.000 1.007 118 I CB 2.237 40.275 38.000 0.063 0.000 1.281 118 I HN 0.207 nan 8.210 nan 0.000 0.440 119 H N 4.272 123.349 119.070 0.011 0.000 2.637 119 H HA 0.829 5.385 4.556 -0.000 0.000 0.363 119 H C -0.940 174.374 175.328 -0.023 0.000 1.131 119 H CA -0.209 55.870 56.048 0.052 0.000 1.183 119 H CB 2.143 31.976 29.762 0.119 0.000 1.637 119 H HN 0.713 nan 8.280 nan 0.000 0.531 120 G N 1.545 109.958 108.800 -0.645 0.000 2.660 120 G HA2 0.406 4.366 3.960 -0.000 0.000 0.294 120 G HA3 0.406 4.366 3.960 -0.000 0.000 0.294 120 G C -1.152 173.439 174.900 -0.515 0.000 1.369 120 G CA -0.927 43.898 45.100 -0.458 0.000 0.912 120 G HN 0.676 nan 8.290 nan 0.000 0.479 121 S N 0.249 115.893 115.700 -0.094 0.000 2.562 121 S HA 0.194 4.663 4.470 -0.000 0.000 0.281 121 S C -0.081 174.576 174.600 0.094 0.000 1.333 121 S CA -0.099 58.163 58.200 0.104 0.000 1.052 121 S CB 1.235 64.565 63.200 0.217 0.000 0.884 121 S HN 0.622 nan 8.310 nan 0.000 0.506 122 D N 1.468 121.950 120.400 0.137 0.000 2.339 122 D HA 0.044 4.684 4.640 -0.000 0.000 0.241 122 D C 1.302 177.677 176.300 0.126 0.000 1.183 122 D CA -0.433 53.644 54.000 0.128 0.000 0.859 122 D CB 0.362 41.219 40.800 0.095 0.000 1.067 122 D HN 0.698 nan 8.370 nan 0.000 0.484 123 H N 2.161 121.255 119.070 0.040 0.000 2.563 123 H HA 0.089 4.645 4.556 -0.000 0.000 0.272 123 H C 0.411 175.761 175.328 0.037 0.000 1.005 123 H CA 0.416 56.487 56.048 0.038 0.000 1.171 123 H CB 0.191 29.969 29.762 0.026 0.000 1.351 123 H HN 0.504 nan 8.280 nan 0.000 0.602 124 E N 0.215 120.225 120.200 -0.316 0.000 2.431 124 E HA -0.026 4.324 4.350 -0.000 0.000 0.200 124 E C 0.019 176.577 176.600 -0.070 0.000 0.995 124 E CA -0.017 56.254 56.400 -0.215 0.000 0.915 124 E CB 0.492 30.020 29.700 -0.287 0.000 0.930 124 E HN 0.169 nan 8.360 nan 0.000 0.496 125 D N 1.979 122.363 120.400 -0.026 0.000 2.483 125 D HA 0.026 4.666 4.640 -0.000 0.000 0.220 125 D C -0.830 175.491 176.300 0.036 0.000 1.173 125 D CA -0.037 53.973 54.000 0.017 0.000 0.964 125 D CB -0.064 40.764 40.800 0.047 0.000 1.046 125 D HN -0.040 nan 8.370 nan 0.000 0.517 126 E N 0.730 120.945 120.200 0.025 0.000 2.529 126 E HA 0.273 4.623 4.350 -0.000 0.000 0.259 126 E C 1.370 177.997 176.600 0.045 0.000 0.966 126 E CA 0.972 57.392 56.400 0.034 0.000 0.937 126 E CB 0.445 30.159 29.700 0.024 0.000 0.923 126 E HN 0.662 nan 8.360 nan 0.000 0.468 127 G N 2.443 111.276 108.800 0.055 0.000 2.176 127 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.253 127 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.253 127 G C 1.050 175.997 174.900 0.078 0.000 0.979 127 G CA 0.497 45.632 45.100 0.058 0.000 0.641 127 G HN 0.679 nan 8.290 nan 0.000 0.530 128 A N 1.375 124.252 122.820 0.095 0.000 1.933 128 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 128 A C 2.258 179.940 177.584 0.163 0.000 1.175 128 A CA 2.367 54.483 52.037 0.131 0.000 0.628 128 A CB -0.550 18.539 19.000 0.147 0.000 0.814 128 A HN 1.095 nan 8.150 nan 0.000 0.444 129 N N 0.254 119.045 118.700 0.151 0.000 2.039 129 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 129 N C 1.248 176.842 175.510 0.140 0.000 1.044 129 N CA 1.787 54.938 53.050 0.168 0.000 0.847 129 N CB -0.805 37.770 38.487 0.146 0.000 1.030 129 N HN 0.351 nan 8.380 nan 0.000 0.422 130 E N 0.430 120.689 120.200 0.097 0.000 2.204 130 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 130 E C 2.019 178.659 176.600 0.067 0.000 0.990 130 E CA 0.344 56.788 56.400 0.072 0.000 0.821 130 E CB -0.211 29.520 29.700 0.051 0.000 0.750 130 E HN 0.530 nan 8.360 nan 0.000 0.477 131 R N 0.899 121.446 120.500 0.077 0.000 2.073 131 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 131 R C 2.037 178.376 176.300 0.066 0.000 1.134 131 R CA 1.526 57.666 56.100 0.067 0.000 0.952 131 R CB 0.006 30.353 30.300 0.077 0.000 0.850 131 R HN 0.126 nan 8.270 nan 0.000 0.433 132 E N 0.186 120.444 120.200 0.097 0.000 2.051 132 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 132 E C 2.067 178.574 176.600 -0.156 0.000 0.991 132 E CA 1.631 58.048 56.400 0.028 0.000 0.799 132 E CB -0.130 29.675 29.700 0.176 0.000 0.748 132 E HN 0.332 nan 8.360 nan 0.000 0.449 133 I N 1.003 121.556 120.570 -0.027 0.000 2.151 133 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 133 I C 2.410 178.588 176.117 0.101 0.000 1.080 133 I CA 1.353 62.684 61.300 0.052 0.000 1.339 133 I CB -0.236 37.800 38.000 0.060 0.000 1.039 133 I HN 0.113 nan 8.210 nan 0.000 0.409 134 A N -0.053 122.801 122.820 0.056 0.000 1.969 134 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 134 A C 2.349 179.942 177.584 0.014 0.000 1.169 134 A CA 1.208 53.273 52.037 0.048 0.000 0.635 134 A CB -0.695 18.323 19.000 0.028 0.000 0.810 134 A HN 0.476 nan 8.150 nan 0.000 0.445 135 L N -2.502 118.703 121.223 -0.029 0.000 2.156 135 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 135 L C 1.653 178.338 176.870 -0.308 0.000 1.095 135 L CA 1.232 55.977 54.840 -0.158 0.000 0.770 135 L CB -0.063 41.885 42.059 -0.185 0.000 0.914 135 L HN 0.420 nan 8.230 nan 0.000 0.439 136 F N -1.620 118.197 119.950 -0.222 0.000 2.678 136 F HA 0.241 4.768 4.527 -0.000 0.000 0.305 136 F C -0.163 175.427 175.800 -0.350 0.000 1.090 136 F CA -0.261 57.550 58.000 -0.315 0.000 1.272 136 F CB 0.679 39.374 39.000 -0.509 0.000 1.060 136 F HN -0.142 nan 8.300 nan 0.000 0.576 137 F N -0.522 119.436 119.950 0.014 0.000 2.641 137 F HA 0.322 4.849 4.527 -0.000 0.000 0.308 137 F C -0.527 175.271 175.800 -0.003 0.000 1.105 137 F CA -1.350 56.666 58.000 0.027 0.000 0.964 137 F CB 1.276 40.306 39.000 0.049 0.000 1.294 137 F HN -0.345 nan 8.300 nan 0.000 0.442 138 D N 1.145 121.676 120.400 0.218 0.000 2.326 138 D HA 0.208 4.848 4.640 -0.000 0.000 0.248 138 D C 0.177 176.563 176.300 0.143 0.000 1.001 138 D CA -0.287 53.792 54.000 0.132 0.000 0.961 138 D CB 1.500 42.342 40.800 0.070 0.000 1.183 138 D HN 0.506 nan 8.370 nan 0.000 0.502 139 D N 0.025 120.475 120.400 0.084 0.000 2.310 139 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 139 D C 1.224 177.561 176.300 0.062 0.000 0.965 139 D CA 0.671 54.708 54.000 0.062 0.000 0.879 139 D CB 0.347 41.170 40.800 0.039 0.000 0.921 139 D HN 0.403 nan 8.370 nan 0.000 0.510 140 D N 1.596 122.037 120.400 0.068 0.000 2.144 140 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 140 D C 0.964 177.311 176.300 0.079 0.000 0.984 140 D CA 0.885 54.921 54.000 0.060 0.000 0.834 140 D CB 0.206 41.036 40.800 0.050 0.000 0.955 140 D HN 0.359 nan 8.370 nan 0.000 0.465 141 E N -0.417 119.863 120.200 0.132 0.000 2.419 141 E HA 0.198 4.548 4.350 -0.000 0.000 0.190 141 E C -0.062 176.639 176.600 0.168 0.000 1.040 141 E CA -0.148 56.365 56.400 0.187 0.000 0.900 141 E CB 0.642 30.516 29.700 0.290 0.000 1.054 141 E HN 0.269 nan 8.360 nan 0.000 0.462 142 L N 1.484 122.754 121.223 0.079 0.000 2.356 142 L HA 0.421 4.761 4.340 -0.000 0.000 0.277 142 L C -0.471 176.416 176.870 0.029 0.000 0.996 142 L CA -1.110 53.731 54.840 0.002 0.000 0.822 142 L CB 2.018 44.052 42.059 -0.041 0.000 1.256 142 L HN -0.123 nan 8.230 nan 0.000 0.413 143 V N 1.608 121.549 119.914 0.045 0.000 2.532 143 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 143 V C -0.479 175.748 176.094 0.222 0.000 1.041 143 V CA -0.612 61.748 62.300 0.099 0.000 0.926 143 V CB 1.954 33.789 31.823 0.020 0.000 0.992 143 V HN 0.598 nan 8.190 nan 0.000 0.457 144 D N 5.157 125.677 120.400 0.200 0.000 2.349 144 D HA 0.458 5.098 4.640 -0.000 0.000 0.232 144 D C -0.642 175.848 176.300 0.317 0.000 1.071 144 D CA 0.022 54.139 54.000 0.195 0.000 0.832 144 D CB 1.342 42.198 40.800 0.094 0.000 1.086 144 D HN 0.611 nan 8.370 nan 0.000 0.504 145 W N 1.132 122.425 121.300 -0.013 0.000 3.042 145 W HA 0.427 5.087 4.660 0.000 0.000 0.342 145 W C -1.498 175.025 176.519 0.007 0.000 1.240 145 W CA -1.206 56.138 57.345 -0.003 0.000 1.166 145 W CB 0.332 29.789 29.460 -0.004 0.000 1.469 145 W HN 0.168 nan 8.180 nan 0.000 0.579 146 D N 1.425 121.904 120.400 0.132 0.000 2.427 146 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 146 D C -0.420 175.872 176.300 -0.013 0.000 1.076 146 D CA -0.349 53.623 54.000 -0.046 0.000 0.849 146 D CB 0.989 41.802 40.800 0.022 0.000 1.052 146 D HN 0.369 nan 8.370 nan 0.000 0.515 147 R N 4.172 124.447 120.500 -0.375 0.000 2.291 147 R HA 0.039 4.379 4.340 -0.000 0.000 0.333 147 R C 0.266 176.544 176.300 -0.037 0.000 1.082 147 R CA -0.305 55.661 56.100 -0.224 0.000 0.948 147 R CB 0.480 30.455 30.300 -0.542 0.000 1.009 147 R HN 0.605 nan 8.270 nan 0.000 0.460 148 D N 3.836 124.285 120.400 0.082 0.000 2.182 148 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 148 D C 1.312 177.666 176.300 0.090 0.000 0.986 148 D CA 1.603 55.650 54.000 0.078 0.000 0.847 148 D CB 0.293 41.162 40.800 0.114 0.000 0.942 148 D HN 0.729 nan 8.370 nan 0.000 0.467 149 A N 0.235 123.129 122.820 0.123 0.000 2.178 149 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 149 A C 2.376 180.013 177.584 0.088 0.000 1.157 149 A CA 1.060 53.199 52.037 0.170 0.000 0.689 149 A CB -0.287 18.798 19.000 0.142 0.000 0.787 149 A HN 0.082 nan 8.150 nan 0.000 0.465 150 S N -0.183 115.525 115.700 0.014 0.000 2.383 150 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 150 S C 2.104 176.694 174.600 -0.016 0.000 1.030 150 S CA 1.086 59.286 58.200 0.000 0.000 1.002 150 S CB -0.324 62.910 63.200 0.056 0.000 0.829 150 S HN 0.828 nan 8.310 nan 0.000 0.467 151 A N -0.744 122.012 122.820 -0.106 0.000 2.216 151 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 151 A C 1.383 178.617 177.584 -0.584 0.000 1.160 151 A CA 0.653 52.505 52.037 -0.309 0.000 0.725 151 A CB -0.627 18.140 19.000 -0.387 0.000 0.784 151 A HN 0.746 nan 8.150 nan 0.000 0.472 152 W N -2.330 118.951 121.300 -0.031 0.000 2.901 152 W HA 0.164 4.824 4.660 -0.000 0.000 0.281 152 W C 1.663 178.115 176.519 -0.112 0.000 1.167 152 W CA 0.099 57.413 57.345 -0.051 0.000 1.506 152 W CB 0.232 29.666 29.460 -0.042 0.000 0.985 152 W HN 0.008 nan 8.180 nan 0.000 0.590 153 V N -0.299 119.581 119.914 -0.057 0.000 2.809 153 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 153 V C -0.506 175.324 176.094 -0.440 0.000 1.080 153 V CA 1.275 63.363 62.300 -0.354 0.000 1.102 153 V CB -0.888 30.517 31.823 -0.697 0.000 0.705 153 V HN -0.002 nan 8.190 nan 0.000 0.475 154 Y N -0.526 119.773 120.300 -0.002 0.000 2.479 154 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 154 Y C 0.138 175.998 175.900 -0.067 0.000 1.055 154 Y CA -1.983 56.098 58.100 -0.032 0.000 1.023 154 Y CB 1.231 39.663 38.460 -0.048 0.000 1.287 154 Y HN 0.205 nan 8.280 nan 0.000 0.447 155 E N 0.000 120.269 120.200 0.115 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.414 56.400 0.024 0.000 0.976 155 E CB 0.000 29.707 29.700 0.011 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440