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 1ad9_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPST LSASVGDRVT ITcRSSSNGD TFLYWFQQKP GKAPKLLMYR DATA SEQUENCE MSNLASGVPS RFSGSGSGTE FTLTISSLQP DDFATYYcMQ HLEYPFTFGQ DATA SEQUENCE GTKVEKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.046 0.000 2.045 1 D CA 0.000 54.034 54.000 0.057 0.000 0.868 1 D CB 0.000 40.835 40.800 0.058 0.000 0.688 2 I N 2.603 123.200 120.570 0.045 0.000 2.353 2 I HA 0.182 4.352 4.170 0.001 0.000 0.293 2 I C 0.155 176.299 176.117 0.046 0.000 0.992 2 I CA -0.601 60.718 61.300 0.032 0.000 1.268 2 I CB 1.512 39.517 38.000 0.008 0.000 1.387 2 I HN 0.114 nan 8.210 nan 0.000 0.478 3 Q N 6.215 126.043 119.800 0.047 0.000 2.274 3 Q HA 0.486 4.827 4.340 0.001 0.000 0.256 3 Q C -0.812 175.226 176.000 0.063 0.000 0.927 3 Q CA -0.023 55.816 55.803 0.060 0.000 0.939 3 Q CB 1.424 30.196 28.738 0.056 0.000 1.201 3 Q HN 0.391 nan 8.270 nan 0.000 0.426 4 M N 2.239 121.885 119.600 0.077 0.000 2.167 4 M HA 0.392 4.872 4.480 0.001 0.000 0.333 4 M C -0.548 175.816 176.300 0.107 0.000 1.030 4 M CA -0.529 54.820 55.300 0.082 0.000 0.963 4 M CB 1.110 33.748 32.600 0.063 0.000 1.589 4 M HN 0.671 nan 8.290 nan 0.000 0.431 5 T N 1.139 115.756 114.554 0.106 0.000 2.841 5 T HA 0.707 5.058 4.350 0.001 0.000 0.283 5 T C -0.498 174.280 174.700 0.130 0.000 1.000 5 T CA -0.797 61.370 62.100 0.112 0.000 0.977 5 T CB 2.165 71.086 68.868 0.089 0.000 0.979 5 T HN 0.646 nan 8.240 nan 0.000 0.446 6 Q N 1.485 121.372 119.800 0.145 0.000 2.309 6 Q HA 0.704 5.044 4.340 0.001 0.000 0.264 6 Q C -1.004 175.078 176.000 0.137 0.000 1.008 6 Q CA -0.947 54.957 55.803 0.169 0.000 0.853 6 Q CB 2.379 31.241 28.738 0.208 0.000 1.314 6 Q HN 0.762 nan 8.270 nan 0.000 0.448 7 S N 2.380 118.162 115.700 0.137 0.000 2.548 7 S HA 0.571 5.042 4.470 0.001 0.000 0.276 7 S C -2.537 172.120 174.600 0.096 0.000 1.129 7 S CA -0.942 57.319 58.200 0.101 0.000 0.931 7 S CB 1.851 65.099 63.200 0.080 0.000 1.068 7 S HN 0.463 nan 8.310 nan 0.000 0.480 8 P HA 0.328 nan 4.420 nan 0.000 0.281 8 P C 0.626 177.973 177.300 0.079 0.000 1.281 8 P CA -0.581 62.561 63.100 0.070 0.000 0.811 8 P CB 0.754 32.489 31.700 0.057 0.000 1.154 9 S N -0.837 114.903 115.700 0.068 0.000 2.368 9 S HA -0.007 4.463 4.470 0.001 0.000 0.224 9 S C 0.788 175.428 174.600 0.067 0.000 1.029 9 S CA 0.959 59.199 58.200 0.067 0.000 0.988 9 S CB -1.026 62.208 63.200 0.056 0.000 0.838 9 S HN 0.583 nan 8.310 nan 0.000 0.462 10 T N 2.103 116.696 114.554 0.064 0.000 2.876 10 T HA 0.691 5.042 4.350 0.001 0.000 0.289 10 T C -1.534 173.219 174.700 0.087 0.000 1.014 10 T CA -0.538 61.608 62.100 0.077 0.000 0.986 10 T CB 1.938 70.841 68.868 0.058 0.000 1.021 10 T HN 0.196 nan 8.240 nan 0.000 0.458 11 L N 2.677 123.969 121.223 0.114 0.000 2.404 11 L HA 0.563 4.904 4.340 0.001 0.000 0.272 11 L C -0.568 176.397 176.870 0.159 0.000 0.980 11 L CA -0.297 54.610 54.840 0.113 0.000 0.836 11 L CB 1.796 43.905 42.059 0.084 0.000 1.238 11 L HN 0.630 nan 8.230 nan 0.000 0.408 12 S N 3.994 119.794 115.700 0.167 0.000 2.439 12 S HA 0.888 5.359 4.470 0.001 0.000 0.282 12 S C -0.083 174.628 174.600 0.184 0.000 1.170 12 S CA -0.212 58.124 58.200 0.227 0.000 1.054 12 S CB 0.918 64.283 63.200 0.276 0.000 0.956 12 S HN 0.845 nan 8.310 nan 0.000 0.490 13 A N 2.785 125.741 122.820 0.225 0.000 2.556 13 A HA 0.833 5.153 4.320 0.001 0.000 0.294 13 A C -0.317 177.417 177.584 0.250 0.000 1.091 13 A CA -0.919 51.221 52.037 0.170 0.000 0.704 13 A CB 1.360 20.409 19.000 0.082 0.000 1.300 13 A HN 0.755 nan 8.150 nan 0.000 0.406 14 S N 0.062 115.856 115.700 0.156 0.000 2.593 14 S HA 0.639 5.110 4.470 0.001 0.000 0.297 14 S C -0.114 174.579 174.600 0.154 0.000 1.112 14 S CA -0.735 57.567 58.200 0.171 0.000 1.043 14 S CB 1.286 64.530 63.200 0.073 0.000 1.054 14 S HN 1.077 nan 8.310 nan 0.000 0.516 15 V N 2.413 122.451 119.914 0.207 0.000 2.584 15 V HA 0.371 4.491 4.120 0.001 0.000 0.303 15 V C 1.641 177.758 176.094 0.040 0.000 1.035 15 V CA 1.696 64.076 62.300 0.134 0.000 1.172 15 V CB -0.434 31.477 31.823 0.147 0.000 0.896 15 V HN 1.517 nan 8.190 nan 0.000 0.486 16 G N 3.554 112.348 108.800 -0.011 0.000 2.213 16 G HA2 -0.175 3.786 3.960 0.001 0.000 0.226 16 G HA3 -0.175 3.786 3.960 0.001 0.000 0.226 16 G C -0.034 174.836 174.900 -0.049 0.000 0.992 16 G CA 0.023 45.104 45.100 -0.031 0.000 0.632 16 G HN 0.663 nan 8.290 nan 0.000 0.511 17 D N -0.060 120.309 120.400 -0.050 0.000 2.371 17 D HA 0.446 5.086 4.640 0.001 0.000 0.242 17 D C 0.744 176.981 176.300 -0.104 0.000 1.218 17 D CA -0.150 53.814 54.000 -0.060 0.000 0.945 17 D CB 0.505 41.281 40.800 -0.040 0.000 1.137 17 D HN 0.280 nan 8.370 nan 0.000 0.464 18 R N 0.983 121.424 120.500 -0.098 0.000 2.247 18 R HA 0.350 4.690 4.340 0.001 0.000 0.329 18 R C -1.318 174.902 176.300 -0.134 0.000 1.014 18 R CA -0.504 55.519 56.100 -0.128 0.000 0.907 18 R CB 0.200 30.439 30.300 -0.102 0.000 1.146 18 R HN 0.130 nan 8.270 nan 0.000 0.499 19 V N 3.625 123.428 119.914 -0.185 0.000 2.509 19 V HA 0.331 4.451 4.120 0.001 0.000 0.284 19 V C 0.375 176.339 176.094 -0.217 0.000 1.047 19 V CA -0.482 61.705 62.300 -0.187 0.000 0.952 19 V CB 1.585 33.270 31.823 -0.229 0.000 0.988 19 V HN 0.840 nan 8.190 nan 0.000 0.469 20 T N 2.936 117.391 114.554 -0.165 0.000 2.841 20 T HA 0.759 5.110 4.350 0.001 0.000 0.285 20 T C -0.850 173.767 174.700 -0.139 0.000 0.991 20 T CA -0.513 61.486 62.100 -0.168 0.000 0.966 20 T CB 1.147 69.952 68.868 -0.105 0.000 0.962 20 T HN 0.334 nan 8.240 nan 0.000 0.438 21 I N 3.634 124.086 120.570 -0.197 0.000 2.412 21 I HA 0.482 4.652 4.170 0.001 0.000 0.296 21 I C 0.642 176.796 176.117 0.061 0.000 0.987 21 I CA -0.816 60.426 61.300 -0.096 0.000 1.180 21 I CB 2.200 40.066 38.000 -0.223 0.000 1.340 21 I HN 0.895 nan 8.210 nan 0.000 0.455 22 T N 2.028 116.694 114.554 0.186 0.000 2.855 22 T HA 0.568 4.919 4.350 0.001 0.000 0.281 22 T C -0.690 174.236 174.700 0.375 0.000 1.007 22 T CA -0.736 61.526 62.100 0.271 0.000 1.009 22 T CB 1.730 70.687 68.868 0.149 0.000 0.983 22 T HN 0.686 nan 8.240 nan 0.000 0.455 23 c N 3.152 121.999 118.600 0.411 0.000 2.712 23 c HA 0.857 5.427 4.570 0.001 0.000 0.308 23 c C -0.636 173.613 174.090 0.264 0.000 1.201 23 c CA -0.699 55.815 56.329 0.308 0.000 1.554 23 c CB 1.138 43.747 42.510 0.164 0.000 2.117 23 c HN 1.216 nan 8.230 nan 0.000 0.480 24 R N 3.336 123.948 120.500 0.187 0.000 2.538 24 R HA 0.609 4.949 4.340 0.001 0.000 0.292 24 R C -0.774 175.606 176.300 0.134 0.000 1.008 24 R CA 0.038 56.212 56.100 0.122 0.000 0.896 24 R CB 1.931 32.268 30.300 0.061 0.000 1.187 24 R HN 0.958 nan 8.270 nan 0.000 0.440 25 S N 1.735 117.529 115.700 0.156 0.000 2.525 25 S HA 0.140 4.610 4.470 0.001 0.000 0.290 25 S C 1.082 175.718 174.600 0.061 0.000 1.152 25 S CA -0.333 57.947 58.200 0.133 0.000 1.072 25 S CB 1.853 65.185 63.200 0.221 0.000 1.027 25 S HN 0.724 nan 8.310 nan 0.000 0.500 26 S N 2.105 117.832 115.700 0.045 0.000 2.442 26 S HA -0.056 4.415 4.470 0.001 0.000 0.236 26 S C 1.198 175.806 174.600 0.013 0.000 1.007 26 S CA 1.114 59.330 58.200 0.026 0.000 0.965 26 S CB -0.495 62.721 63.200 0.027 0.000 0.773 26 S HN 0.652 nan 8.310 nan 0.000 0.504 27 S N 1.553 117.148 115.700 -0.175 0.000 2.769 27 S HA 0.154 4.625 4.470 0.001 0.000 0.258 27 S C 1.254 175.828 174.600 -0.043 0.000 1.080 27 S CA 0.048 58.196 58.200 -0.087 0.000 0.943 27 S CB -0.265 62.893 63.200 -0.070 0.000 0.893 27 S HN 0.893 nan 8.310 nan 0.000 0.490 28 N N 1.416 120.102 118.700 -0.023 0.000 2.571 28 N HA 0.159 4.899 4.740 0.001 0.000 0.189 28 N C 1.245 176.779 175.510 0.040 0.000 1.154 28 N CA 0.734 53.803 53.050 0.032 0.000 0.907 28 N CB 0.052 38.593 38.487 0.089 0.000 0.977 28 N HN 0.410 nan 8.380 nan 0.000 0.449 29 G N 0.084 108.893 108.800 0.014 0.000 2.241 29 G HA2 -0.248 3.712 3.960 0.001 0.000 0.244 29 G HA3 -0.248 3.712 3.960 0.001 0.000 0.244 29 G C -0.433 174.496 174.900 0.047 0.000 0.998 29 G CA 0.212 45.325 45.100 0.022 0.000 0.621 29 G HN 0.450 nan 8.290 nan 0.000 0.519 30 D N 1.073 121.533 120.400 0.099 0.000 2.313 30 D HA 0.536 5.177 4.640 0.001 0.000 0.247 30 D C 0.215 176.618 176.300 0.172 0.000 1.094 30 D CA 0.464 54.563 54.000 0.165 0.000 0.925 30 D CB 1.163 42.130 40.800 0.279 0.000 1.188 30 D HN 0.058 nan 8.370 nan 0.000 0.430 31 T N 2.155 116.793 114.554 0.140 0.000 2.743 31 T HA 0.207 4.557 4.350 0.001 0.000 0.292 31 T C 0.124 174.861 174.700 0.061 0.000 0.972 31 T CA -0.495 61.647 62.100 0.070 0.000 0.967 31 T CB 0.036 68.932 68.868 0.047 0.000 0.926 31 T HN 0.070 nan 8.240 nan 0.000 0.459 32 F N 4.446 124.107 119.950 -0.480 0.000 2.679 32 F HA 0.421 4.949 4.527 0.001 0.000 0.351 32 F C 0.082 175.246 175.800 -1.061 0.000 1.279 32 F CA -1.244 56.162 58.000 -0.990 0.000 1.227 32 F CB -0.789 37.500 39.000 -1.184 0.000 1.623 32 F HN 0.299 nan 8.300 nan 0.000 0.666 33 L N 2.480 123.333 121.223 -0.616 0.000 2.422 33 L HA 0.606 4.946 4.340 0.001 0.000 0.264 33 L C -1.756 174.860 176.870 -0.424 0.000 0.984 33 L CA -0.634 53.827 54.840 -0.630 0.000 0.819 33 L CB 1.673 43.225 42.059 -0.846 0.000 1.330 33 L HN 0.108 nan 8.230 nan 0.000 0.410 34 Y N 2.249 122.329 120.300 -0.366 0.000 2.468 34 Y HA 0.522 5.073 4.550 0.001 0.000 0.342 34 Y C -1.169 174.403 175.900 -0.547 0.000 1.021 34 Y CA -1.170 56.673 58.100 -0.429 0.000 1.079 34 Y CB 1.878 40.049 38.460 -0.482 0.000 1.226 34 Y HN 0.573 nan 8.280 nan 0.000 0.460 35 W N 3.084 124.226 121.300 -0.264 0.000 2.600 35 W HA 0.619 5.280 4.660 0.001 0.000 0.325 35 W C -1.587 174.753 176.519 -0.298 0.000 1.034 35 W CA -0.401 56.870 57.345 -0.124 0.000 1.226 35 W CB 1.280 30.728 29.460 -0.020 0.000 1.379 35 W HN 0.238 nan 8.180 nan 0.000 0.466 36 F N 2.026 122.310 119.950 0.556 0.000 2.546 36 F HA 0.406 4.934 4.527 0.001 0.000 0.320 36 F C 0.108 176.122 175.800 0.356 0.000 1.076 36 F CA -1.120 57.104 58.000 0.373 0.000 0.928 36 F CB 2.114 41.314 39.000 0.334 0.000 1.189 36 F HN 0.144 nan 8.300 nan 0.000 0.465 37 Q N 2.535 122.550 119.800 0.359 0.000 2.337 37 Q HA 0.464 4.805 4.340 0.001 0.000 0.266 37 Q C -1.552 174.474 176.000 0.044 0.000 1.023 37 Q CA -0.710 55.084 55.803 -0.016 0.000 0.829 37 Q CB 2.169 30.857 28.738 -0.084 0.000 1.306 37 Q HN 0.784 nan 8.270 nan 0.000 0.449 38 Q N 3.283 123.061 119.800 -0.037 0.000 2.271 38 Q HA 0.372 4.712 4.340 0.001 0.000 0.268 38 Q C -1.645 174.356 176.000 0.001 0.000 1.021 38 Q CA -0.565 55.264 55.803 0.045 0.000 0.802 38 Q CB 1.755 30.597 28.738 0.174 0.000 1.282 38 Q HN 0.552 nan 8.270 nan 0.000 0.431 39 K N 3.758 124.165 120.400 0.013 0.000 2.098 39 K HA 0.480 4.801 4.320 0.001 0.000 0.258 39 K C -2.359 174.263 176.600 0.037 0.000 0.973 39 K CA -1.922 54.381 56.287 0.026 0.000 0.898 39 K CB 1.075 33.595 32.500 0.032 0.000 1.057 39 K HN 0.471 nan 8.250 nan 0.000 0.447 40 P HA -0.102 nan 4.420 nan 0.000 0.262 40 P C 0.441 177.758 177.300 0.028 0.000 1.182 40 P CA 0.757 63.883 63.100 0.043 0.000 0.761 40 P CB 0.438 32.167 31.700 0.049 0.000 0.795 41 G N 1.627 110.439 108.800 0.021 0.000 2.155 41 G HA2 -0.211 3.750 3.960 0.001 0.000 0.257 41 G HA3 -0.211 3.750 3.960 0.001 0.000 0.257 41 G C 0.155 175.057 174.900 0.002 0.000 0.983 41 G CA 0.173 45.278 45.100 0.009 0.000 0.676 41 G HN 0.595 nan 8.290 nan 0.000 0.528 42 K N -0.214 120.188 120.400 0.003 0.000 2.350 42 K HA 0.812 5.132 4.320 0.001 0.000 0.241 42 K C 0.339 176.928 176.600 -0.018 0.000 0.994 42 K CA -0.073 56.212 56.287 -0.003 0.000 0.839 42 K CB 1.955 34.459 32.500 0.007 0.000 1.244 42 K HN 0.552 nan 8.250 nan 0.000 0.443 43 A N 2.010 124.814 122.820 -0.028 0.000 2.340 43 A HA 0.503 4.824 4.320 0.001 0.000 0.268 43 A C -2.226 175.331 177.584 -0.045 0.000 1.100 43 A CA -1.187 50.817 52.037 -0.054 0.000 0.803 43 A CB -0.354 18.613 19.000 -0.055 0.000 1.043 43 A HN 0.322 nan 8.150 nan 0.000 0.488 44 P HA 0.171 nan 4.420 nan 0.000 0.266 44 P C -0.573 176.752 177.300 0.041 0.000 1.195 44 P CA 0.109 63.178 63.100 -0.052 0.000 0.768 44 P CB 0.454 31.985 31.700 -0.283 0.000 0.838 45 K N 2.806 123.309 120.400 0.173 0.000 2.270 45 K HA 0.423 4.744 4.320 0.001 0.000 0.255 45 K C -1.029 175.782 176.600 0.352 0.000 0.936 45 K CA -0.975 55.421 56.287 0.183 0.000 0.809 45 K CB 0.920 33.468 32.500 0.079 0.000 1.131 45 K HN 0.250 nan 8.250 nan 0.000 0.427 46 L N 5.585 126.962 121.223 0.257 0.000 2.331 46 L HA 0.199 4.540 4.340 0.001 0.000 0.278 46 L C -0.045 176.797 176.870 -0.046 0.000 1.106 46 L CA 0.390 55.260 54.840 0.050 0.000 0.824 46 L CB 0.653 42.691 42.059 -0.035 0.000 1.142 46 L HN 0.869 nan 8.230 nan 0.000 0.443 47 L N 3.681 124.844 121.223 -0.100 0.000 2.541 47 L HA 0.308 4.648 4.340 0.001 0.000 0.187 47 L C 0.104 176.956 176.870 -0.031 0.000 1.098 47 L CA 0.020 54.796 54.840 -0.107 0.000 0.846 47 L CB -0.010 41.988 42.059 -0.101 0.000 1.151 47 L HN 0.480 nan 8.230 nan 0.000 0.492 48 M N 0.672 120.299 119.600 0.045 0.000 2.253 48 M HA 0.326 4.807 4.480 0.001 0.000 0.314 48 M C -1.327 175.044 176.300 0.119 0.000 1.019 48 M CA -0.590 54.760 55.300 0.084 0.000 0.932 48 M CB 1.489 34.237 32.600 0.247 0.000 1.606 48 M HN 0.009 nan 8.290 nan 0.000 0.430 49 Y N 0.399 120.730 120.300 0.053 0.000 2.409 49 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 49 Y C 0.583 176.525 175.900 0.070 0.000 1.033 49 Y CA -1.296 56.878 58.100 0.122 0.000 1.094 49 Y CB 0.960 39.459 38.460 0.065 0.000 1.210 49 Y HN 0.838 nan 8.280 nan 0.000 0.456 50 R N 5.273 125.858 120.500 0.141 0.000 3.205 50 R HA -0.377 3.963 4.340 0.001 0.000 0.249 50 R C 0.392 176.652 176.300 -0.066 0.000 0.937 50 R CA 0.924 57.020 56.100 -0.006 0.000 0.641 50 R CB -2.085 28.240 30.300 0.042 0.000 1.114 50 R HN 1.244 nan 8.270 nan 0.000 0.451 51 M N -1.049 118.502 119.600 -0.081 0.000 2.760 51 M HA -0.428 4.053 4.480 0.001 0.000 0.130 51 M C 0.892 177.244 176.300 0.086 0.000 0.719 51 M CA 2.992 58.284 55.300 -0.014 0.000 0.496 51 M CB -1.682 30.912 32.600 -0.011 0.000 1.854 51 M HN 0.960 nan 8.290 nan 0.000 0.250 52 S N -1.168 114.530 115.700 -0.003 0.000 2.540 52 S HA 0.261 4.732 4.470 0.001 0.000 0.222 52 S C 0.183 174.704 174.600 -0.131 0.000 1.008 52 S CA 0.114 58.301 58.200 -0.022 0.000 0.939 52 S CB -0.047 63.151 63.200 -0.002 0.000 0.865 52 S HN 0.643 nan 8.310 nan 0.000 0.499 53 N N 2.496 121.006 118.700 -0.317 0.000 2.405 53 N HA 0.376 5.117 4.740 0.001 0.000 0.260 53 N C -0.859 174.352 175.510 -0.498 0.000 1.152 53 N CA -0.360 52.336 53.050 -0.589 0.000 0.948 53 N CB 0.761 38.451 38.487 -1.328 0.000 1.111 53 N HN 0.286 nan 8.380 nan 0.000 0.485 54 L N 2.836 123.934 121.223 -0.210 0.000 2.462 54 L HA 0.297 4.637 4.340 0.001 0.000 0.272 54 L C 0.261 177.166 176.870 0.057 0.000 1.166 54 L CA -0.058 54.750 54.840 -0.054 0.000 0.880 54 L CB -0.121 41.937 42.059 -0.001 0.000 1.142 54 L HN 0.598 nan 8.230 nan 0.000 0.473 55 A N 3.908 126.797 122.820 0.116 0.000 2.386 55 A HA 0.362 4.683 4.320 0.001 0.000 0.248 55 A C 0.399 178.045 177.584 0.103 0.000 1.082 55 A CA 0.035 52.192 52.037 0.199 0.000 0.789 55 A CB 0.141 19.206 19.000 0.107 0.000 1.025 55 A HN 0.836 nan 8.150 nan 0.000 0.490 56 S N 0.476 116.228 115.700 0.087 0.000 2.537 56 S HA 0.430 4.901 4.470 0.001 0.000 0.286 56 S C 1.443 176.056 174.600 0.023 0.000 1.299 56 S CA 1.077 59.306 58.200 0.047 0.000 1.067 56 S CB -0.179 63.036 63.200 0.024 0.000 0.864 56 S HN 2.403 nan 8.310 nan 0.000 0.494 57 G N 3.316 112.130 108.800 0.023 0.000 2.317 57 G HA2 -0.247 3.713 3.960 0.001 0.000 0.227 57 G HA3 -0.247 3.713 3.960 0.001 0.000 0.227 57 G C 0.144 175.051 174.900 0.013 0.000 1.042 57 G CA -0.076 45.034 45.100 0.016 0.000 0.623 57 G HN 1.083 nan 8.290 nan 0.000 0.509 58 V N 3.679 123.590 119.914 -0.005 0.000 2.599 58 V HA 0.345 4.465 4.120 0.001 0.000 0.300 58 V C -1.184 174.937 176.094 0.044 0.000 1.034 58 V CA -0.510 61.766 62.300 -0.041 0.000 1.115 58 V CB 0.796 32.542 31.823 -0.127 0.000 0.934 58 V HN 0.269 nan 8.190 nan 0.000 0.485 59 P HA 0.058 nan 4.420 nan 0.000 0.266 59 P C 0.785 178.220 177.300 0.224 0.000 1.195 59 P CA 0.065 63.278 63.100 0.187 0.000 0.768 59 P CB 0.441 32.294 31.700 0.255 0.000 0.838 60 S N 2.845 118.617 115.700 0.121 0.000 2.584 60 S HA -0.181 4.290 4.470 0.001 0.000 0.240 60 S C 1.432 176.063 174.600 0.052 0.000 0.975 60 S CA 0.438 58.687 58.200 0.083 0.000 0.949 60 S CB -0.728 62.497 63.200 0.042 0.000 0.761 60 S HN 0.587 nan 8.310 nan 0.000 0.536 61 R N -0.014 120.507 120.500 0.036 0.000 2.276 61 R HA 0.178 4.518 4.340 0.001 0.000 0.203 61 R C -0.473 175.692 176.300 -0.225 0.000 1.017 61 R CA 0.119 56.148 56.100 -0.118 0.000 1.010 61 R CB -0.316 29.863 30.300 -0.202 0.000 0.900 61 R HN 0.381 nan 8.270 nan 0.000 0.469 62 F N 1.909 121.811 119.950 -0.079 0.000 2.394 62 F HA 0.312 4.839 4.527 0.001 0.000 0.340 62 F C 0.422 176.158 175.800 -0.106 0.000 1.105 62 F CA -0.064 57.869 58.000 -0.112 0.000 1.124 62 F CB 1.730 40.678 39.000 -0.087 0.000 1.145 62 F HN 0.112 nan 8.300 nan 0.000 0.505 63 S N 1.205 116.920 115.700 0.026 0.000 2.570 63 S HA 0.928 5.399 4.470 0.001 0.000 0.270 63 S C -0.817 173.751 174.600 -0.053 0.000 1.149 63 S CA -0.783 57.409 58.200 -0.014 0.000 0.837 63 S CB 1.730 64.908 63.200 -0.036 0.000 1.124 63 S HN 0.991 nan 8.310 nan 0.000 0.465 64 G N 0.020 108.809 108.800 -0.018 0.000 2.660 64 G HA2 0.810 4.770 3.960 0.001 0.000 0.294 64 G HA3 0.810 4.770 3.960 0.001 0.000 0.294 64 G C -0.818 174.123 174.900 0.068 0.000 1.369 64 G CA -0.221 44.889 45.100 0.017 0.000 0.912 64 G HN 1.785 nan 8.290 nan 0.000 0.479 65 S N -1.193 114.584 115.700 0.129 0.000 2.703 65 S HA 0.966 5.437 4.470 0.001 0.000 0.273 65 S C -0.222 174.510 174.600 0.219 0.000 1.178 65 S CA 0.042 58.322 58.200 0.133 0.000 0.838 65 S CB 1.558 64.797 63.200 0.065 0.000 1.178 65 S HN 2.640 nan 8.310 nan 0.000 0.494 66 G N -0.402 108.494 108.800 0.160 0.000 2.345 66 G HA2 0.455 4.416 3.960 0.001 0.000 0.310 66 G HA3 0.455 4.416 3.960 0.001 0.000 0.310 66 G C -1.480 173.440 174.900 0.032 0.000 1.476 66 G CA -0.333 44.830 45.100 0.106 0.000 0.978 66 G HN 1.258 nan 8.290 nan 0.000 0.656 67 S N 0.004 115.617 115.700 -0.145 0.000 2.672 67 S HA 0.703 5.174 4.470 0.001 0.000 0.291 67 S C 1.068 175.536 174.600 -0.219 0.000 1.145 67 S CA 0.797 58.932 58.200 -0.108 0.000 1.013 67 S CB 1.182 64.341 63.200 -0.069 0.000 1.017 67 S HN 2.632 nan 8.310 nan 0.000 0.487 68 G N 3.416 112.148 108.800 -0.114 0.000 4.862 68 G HA2 -0.433 3.528 3.960 0.001 0.000 0.344 68 G HA3 -0.433 3.528 3.960 0.001 0.000 0.344 68 G C 1.136 175.899 174.900 -0.227 0.000 1.365 68 G CA 1.802 46.838 45.100 -0.107 0.000 1.066 68 G HN 1.224 nan 8.290 nan 0.000 0.808 69 T N -1.994 112.340 114.554 -0.366 0.000 2.990 69 T HA 0.461 4.811 4.350 0.001 0.000 0.249 69 T C 0.594 174.895 174.700 -0.665 0.000 1.039 69 T CA 1.068 62.940 62.100 -0.381 0.000 1.036 69 T CB 0.728 69.502 68.868 -0.157 0.000 0.994 69 T HN 0.438 nan 8.240 nan 0.000 0.489 70 E N 1.329 121.088 120.200 -0.734 0.000 2.133 70 E HA 0.563 4.914 4.350 0.001 0.000 0.274 70 E C -1.441 174.738 176.600 -0.702 0.000 0.930 70 E CA -0.490 55.586 56.400 -0.540 0.000 0.770 70 E CB 1.298 30.859 29.700 -0.231 0.000 1.104 70 E HN 0.366 nan 8.360 nan 0.000 0.403 71 F N 0.290 120.296 119.950 0.093 0.000 2.598 71 F HA 0.541 5.068 4.527 0.000 0.000 0.327 71 F C 0.663 176.624 175.800 0.269 0.000 1.057 71 F CA -0.889 57.210 58.000 0.166 0.000 0.957 71 F CB 2.069 41.163 39.000 0.157 0.000 1.278 71 F HN 0.090 nan 8.300 nan 0.000 0.484 72 T N 1.948 116.792 114.554 0.484 0.000 3.172 72 T HA 0.530 4.880 4.350 0.001 0.000 0.320 72 T C -2.005 172.721 174.700 0.044 0.000 1.085 72 T CA -0.489 61.778 62.100 0.279 0.000 1.052 72 T CB 0.910 69.843 68.868 0.108 0.000 1.107 72 T HN 0.621 nan 8.240 nan 0.000 0.458 73 L N 4.633 125.627 121.223 -0.382 0.000 2.307 73 L HA 0.841 5.181 4.340 0.001 0.000 0.282 73 L C -0.317 176.281 176.870 -0.453 0.000 1.051 73 L CA 0.331 54.718 54.840 -0.755 0.000 0.804 73 L CB 1.743 42.803 42.059 -1.666 0.000 1.197 73 L HN 0.783 nan 8.230 nan 0.000 0.431 74 T N 6.091 120.443 114.554 -0.336 0.000 2.861 74 T HA 0.589 4.939 4.350 0.001 0.000 0.287 74 T C -0.429 174.059 174.700 -0.354 0.000 1.003 74 T CA -0.173 61.754 62.100 -0.288 0.000 0.977 74 T CB 1.094 69.851 68.868 -0.186 0.000 0.996 74 T HN 0.427 nan 8.240 nan 0.000 0.448 75 I N 2.928 123.243 120.570 -0.425 0.000 2.405 75 I HA 0.194 4.364 4.170 0.001 0.000 0.280 75 I C 1.630 177.522 176.117 -0.374 0.000 1.027 75 I CA -0.648 60.307 61.300 -0.575 0.000 1.161 75 I CB 1.575 39.151 38.000 -0.707 0.000 1.300 75 I HN 0.790 nan 8.210 nan 0.000 0.463 76 S N 3.469 118.988 115.700 -0.302 0.000 2.351 76 S HA -0.102 4.368 4.470 0.001 0.000 0.220 76 S C 0.936 175.431 174.600 -0.175 0.000 1.035 76 S CA 0.891 58.972 58.200 -0.198 0.000 1.031 76 S CB -0.152 62.958 63.200 -0.150 0.000 0.928 76 S HN 0.543 nan 8.310 nan 0.000 0.433 77 S N 2.074 117.663 115.700 -0.184 0.000 2.406 77 S HA 0.506 4.976 4.470 0.001 0.000 0.224 77 S C -0.702 173.795 174.600 -0.171 0.000 1.426 77 S CA -0.694 57.422 58.200 -0.141 0.000 1.179 77 S CB 0.874 64.016 63.200 -0.096 0.000 1.042 77 S HN 0.465 nan 8.310 nan 0.000 0.479 78 L N 4.069 125.173 121.223 -0.198 0.000 2.640 78 L HA 0.008 4.349 4.340 0.001 0.000 0.280 78 L C 0.324 177.102 176.870 -0.154 0.000 1.229 78 L CA 1.265 55.960 54.840 -0.242 0.000 0.919 78 L CB 0.272 42.168 42.059 -0.273 0.000 1.168 78 L HN 0.513 nan 8.230 nan 0.000 0.496 79 Q N 7.043 126.756 119.800 -0.146 0.000 2.204 79 Q HA 0.373 4.713 4.340 0.001 0.000 0.254 79 Q C -1.712 174.305 176.000 0.028 0.000 0.981 79 Q CA -1.669 54.115 55.803 -0.032 0.000 0.897 79 Q CB 1.123 29.857 28.738 -0.006 0.000 1.273 79 Q HN 0.454 nan 8.270 nan 0.000 0.464 80 P HA -0.172 nan 4.420 nan 0.000 0.220 80 P C 0.500 177.986 177.300 0.311 0.000 1.148 80 P CA 1.371 64.671 63.100 0.333 0.000 0.803 80 P CB 0.345 32.165 31.700 0.200 0.000 0.782 81 D N -0.194 120.306 120.400 0.167 0.000 2.371 81 D HA -0.103 4.537 4.640 0.001 0.000 0.221 81 D C 0.974 177.368 176.300 0.157 0.000 0.986 81 D CA 0.620 54.713 54.000 0.156 0.000 0.899 81 D CB -0.412 40.461 40.800 0.123 0.000 0.902 81 D HN -0.051 nan 8.370 nan 0.000 0.530 82 D N -0.670 119.769 120.400 0.065 0.000 2.340 82 D HA -0.015 4.626 4.640 0.001 0.000 0.220 82 D C -0.214 176.077 176.300 -0.015 0.000 1.039 82 D CA 0.059 54.087 54.000 0.047 0.000 0.866 82 D CB -0.193 40.535 40.800 -0.120 0.000 0.913 82 D HN 0.253 nan 8.370 nan 0.000 0.523 83 F N 1.324 121.369 119.950 0.159 0.000 2.462 83 F HA 0.433 4.961 4.527 0.001 0.000 0.360 83 F C 0.944 176.811 175.800 0.112 0.000 1.134 83 F CA -0.274 57.812 58.000 0.143 0.000 1.148 83 F CB 0.501 39.555 39.000 0.090 0.000 1.147 83 F HN -0.149 nan 8.300 nan 0.000 0.550 84 A N 1.839 124.786 122.820 0.212 0.000 2.809 84 A HA 0.788 5.109 4.320 0.001 0.000 0.310 84 A C -0.938 176.607 177.584 -0.065 0.000 1.138 84 A CA -0.794 51.253 52.037 0.016 0.000 0.610 84 A CB 0.764 19.669 19.000 -0.159 0.000 1.432 84 A HN 0.296 nan 8.150 nan 0.000 0.597 85 T N 0.753 115.172 114.554 -0.226 0.000 2.807 85 T HA 0.644 4.994 4.350 0.001 0.000 0.279 85 T C -1.687 172.761 174.700 -0.420 0.000 0.993 85 T CA 0.228 62.202 62.100 -0.210 0.000 0.970 85 T CB 0.505 69.283 68.868 -0.150 0.000 0.950 85 T HN 0.345 nan 8.240 nan 0.000 0.441 86 Y N 1.836 122.108 120.300 -0.047 0.000 2.341 86 Y HA 0.552 5.102 4.550 0.001 0.000 0.338 86 Y C -0.578 175.411 175.900 0.149 0.000 0.965 86 Y CA -1.042 57.148 58.100 0.150 0.000 1.108 86 Y CB 1.107 39.678 38.460 0.184 0.000 1.180 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 1.777 122.435 120.300 0.598 0.000 2.429 87 Y HA 0.584 5.135 4.550 0.001 0.000 0.342 87 Y C 0.059 176.223 175.900 0.439 0.000 1.004 87 Y CA -1.345 57.061 58.100 0.510 0.000 1.075 87 Y CB 1.500 40.243 38.460 0.472 0.000 1.214 87 Y HN 0.720 nan 8.280 nan 0.000 0.455 88 c N 3.266 121.988 118.600 0.203 0.000 2.411 88 c HA 0.892 5.462 4.570 0.001 0.000 0.330 88 c C -0.440 173.573 174.090 -0.128 0.000 1.224 88 c CA -0.961 55.101 56.329 -0.445 0.000 1.770 88 c CB 0.699 42.526 42.510 -1.139 0.000 2.297 88 c HN 1.007 nan 8.230 nan 0.000 0.507 89 M N 3.379 122.832 119.600 -0.244 0.000 2.501 89 M HA 0.400 4.880 4.480 0.001 0.000 0.293 89 M C -1.319 174.741 176.300 -0.401 0.000 1.192 89 M CA -0.126 54.976 55.300 -0.329 0.000 0.886 89 M CB 2.219 34.526 32.600 -0.488 0.000 1.710 89 M HN 0.987 nan 8.290 nan 0.000 0.457 90 Q N 3.664 123.227 119.800 -0.396 0.000 2.307 90 Q HA 0.259 4.599 4.340 0.001 0.000 0.262 90 Q C -1.400 174.281 176.000 -0.532 0.000 0.961 90 Q CA -0.148 55.394 55.803 -0.435 0.000 0.882 90 Q CB 0.866 29.435 28.738 -0.281 0.000 1.264 90 Q HN 0.998 nan 8.270 nan 0.000 0.446 91 H N 2.712 121.337 119.070 -0.741 0.000 2.467 91 H HA 0.247 4.803 4.556 0.001 0.000 0.275 91 H C 0.400 175.491 175.328 -0.396 0.000 1.131 91 H CA -0.396 54.987 56.048 -1.108 0.000 0.989 91 H CB 0.435 29.353 29.762 -1.406 0.000 1.696 91 H HN 0.478 nan 8.280 nan 0.000 0.574 92 L N 0.087 121.114 121.223 -0.327 0.000 2.084 92 L HA 0.299 4.640 4.340 0.001 0.000 0.202 92 L C 0.405 177.152 176.870 -0.204 0.000 1.074 92 L CA 1.369 56.068 54.840 -0.235 0.000 0.757 92 L CB 0.223 42.095 42.059 -0.312 0.000 0.918 92 L HN 0.370 nan 8.230 nan 0.000 0.444 93 E N -2.347 117.758 120.200 -0.159 0.000 2.339 93 E HA 0.313 4.663 4.350 0.001 0.000 0.262 93 E C -1.587 174.967 176.600 -0.076 0.000 0.934 93 E CA -0.918 55.394 56.400 -0.147 0.000 0.802 93 E CB 1.444 31.112 29.700 -0.052 0.000 1.275 93 E HN -0.067 nan 8.360 nan 0.000 0.427 94 Y N 1.158 121.548 120.300 0.150 0.000 2.361 94 Y HA 0.308 4.858 4.550 0.001 0.000 0.332 94 Y C -1.726 174.214 175.900 0.067 0.000 1.101 94 Y CA -2.164 55.994 58.100 0.097 0.000 1.137 94 Y CB 0.501 38.965 38.460 0.005 0.000 1.207 94 Y HN 0.314 nan 8.280 nan 0.000 0.463 95 P HA 0.264 nan 4.420 nan 0.000 0.282 95 P C -0.928 176.577 177.300 0.343 0.000 1.259 95 P CA -0.420 62.831 63.100 0.251 0.000 0.826 95 P CB 0.895 32.679 31.700 0.140 0.000 1.064 96 F N 0.746 120.799 119.950 0.171 0.000 2.563 96 F HA 0.236 4.763 4.527 0.000 0.000 0.363 96 F C 1.427 177.249 175.800 0.036 0.000 1.123 96 F CA -0.027 58.004 58.000 0.052 0.000 1.307 96 F CB -0.367 38.666 39.000 0.056 0.000 1.115 96 F HN 0.253 nan 8.300 nan 0.000 0.592 97 T N 0.517 115.145 114.554 0.122 0.000 2.912 97 T HA 0.735 5.086 4.350 0.001 0.000 0.299 97 T C -0.759 173.933 174.700 -0.014 0.000 1.052 97 T CA -0.756 61.422 62.100 0.130 0.000 0.996 97 T CB 1.467 70.412 68.868 0.129 0.000 1.070 97 T HN 0.120 nan 8.240 nan 0.000 0.465 98 F N 0.545 120.561 119.950 0.110 0.000 2.461 98 F HA 0.789 5.317 4.527 0.001 0.000 0.332 98 F C 1.282 177.165 175.800 0.138 0.000 1.073 98 F CA -0.567 57.506 58.000 0.122 0.000 1.017 98 F CB 0.921 39.977 39.000 0.093 0.000 1.301 98 F HN 0.971 nan 8.300 nan 0.000 0.492 99 G N -0.600 108.447 108.800 0.412 0.000 2.511 99 G HA2 0.328 4.289 3.960 0.001 0.000 0.316 99 G HA3 0.328 4.289 3.960 0.001 0.000 0.316 99 G C 0.108 175.235 174.900 0.378 0.000 1.210 99 G CA -0.544 44.741 45.100 0.308 0.000 0.969 99 G HN 0.522 nan 8.290 nan 0.000 0.492 100 Q N -0.155 119.804 119.800 0.265 0.000 2.234 100 Q HA 0.079 4.420 4.340 0.001 0.000 0.206 100 Q C 1.226 177.378 176.000 0.252 0.000 0.980 100 Q CA 0.994 56.940 55.803 0.238 0.000 0.869 100 Q CB -0.669 28.162 28.738 0.156 0.000 0.912 100 Q HN 1.532 nan 8.270 nan 0.000 0.436 101 G N 0.351 109.255 108.800 0.173 0.000 2.692 101 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 101 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 101 G C -0.982 173.869 174.900 -0.082 0.000 1.243 101 G CA -0.138 44.822 45.100 -0.234 0.000 0.782 101 G HN 0.245 nan 8.290 nan 0.000 0.625 102 T N 0.697 115.213 114.554 -0.063 0.000 2.881 102 T HA 0.589 4.939 4.350 0.001 0.000 0.291 102 T C -0.085 174.666 174.700 0.086 0.000 0.990 102 T CA -0.425 61.711 62.100 0.061 0.000 0.976 102 T CB 0.952 69.903 68.868 0.139 0.000 0.970 102 T HN 0.781 nan 8.240 nan 0.000 0.438 103 K N 4.418 124.869 120.400 0.084 0.000 2.258 103 K HA 0.533 4.853 4.320 0.001 0.000 0.284 103 K C -0.866 175.846 176.600 0.186 0.000 1.051 103 K CA -0.583 55.777 56.287 0.123 0.000 0.923 103 K CB 0.776 33.339 32.500 0.105 0.000 1.046 103 K HN 0.424 nan 8.250 nan 0.000 0.474 104 V N 6.065 126.130 119.914 0.251 0.000 2.304 104 V HA 0.075 4.196 4.120 0.001 0.000 0.269 104 V C 0.379 176.736 176.094 0.439 0.000 1.036 104 V CA -0.389 62.077 62.300 0.277 0.000 0.840 104 V CB 0.468 32.427 31.823 0.225 0.000 1.036 104 V HN 0.957 nan 8.190 nan 0.000 0.466 105 E N 4.396 124.838 120.200 0.403 0.000 3.172 105 E HA 0.418 4.769 4.350 0.001 0.000 0.339 105 E C 0.351 177.175 176.600 0.372 0.000 0.677 105 E CA -0.493 56.142 56.400 0.392 0.000 1.512 105 E CB 0.572 30.469 29.700 0.329 0.000 2.231 105 E HN 0.371 nan 8.360 nan 0.000 0.534 106 K N 0.007 120.452 120.400 0.075 0.000 2.535 106 K HA 0.440 4.760 4.320 0.001 0.000 0.251 106 K C -1.494 174.985 176.600 -0.203 0.000 0.942 106 K CA -0.781 55.517 56.287 0.018 0.000 0.798 106 K CB 1.649 34.207 32.500 0.097 0.000 1.267 106 K HN 0.533 nan 8.250 nan 0.000 0.434 107 R N -0.380 119.822 120.500 -0.497 0.000 2.781 107 R HA 0.421 4.761 4.340 0.001 0.000 0.268 107 R C -0.960 175.101 176.300 -0.397 0.000 1.047 107 R CA -0.991 54.829 56.100 -0.468 0.000 0.925 107 R CB 0.361 30.328 30.300 -0.554 0.000 1.246 107 R HN 0.540 nan 8.270 nan 0.000 0.456 108 T N -0.762 113.668 114.554 -0.206 0.000 2.898 108 T HA 0.301 4.651 4.350 0.001 0.000 0.301 108 T C 0.726 175.468 174.700 0.071 0.000 1.049 108 T CA -0.807 61.268 62.100 -0.041 0.000 1.095 108 T CB 0.873 69.734 68.868 -0.013 0.000 0.976 108 T HN 0.324 nan 8.240 nan 0.000 0.539 109 V N 1.435 121.462 119.914 0.189 0.000 2.999 109 V HA 0.454 4.574 4.120 0.001 0.000 0.307 109 V C 0.705 176.946 176.094 0.245 0.000 1.084 109 V CA 0.215 62.697 62.300 0.303 0.000 1.155 109 V CB 0.259 32.214 31.823 0.220 0.000 0.975 109 V HN 1.315 nan 8.190 nan 0.000 0.490 110 A N 3.590 126.601 122.820 0.318 0.000 2.497 110 A HA 0.752 5.073 4.320 0.001 0.000 0.280 110 A C -0.203 177.498 177.584 0.195 0.000 1.065 110 A CA -0.045 52.123 52.037 0.219 0.000 0.781 110 A CB 0.910 20.018 19.000 0.182 0.000 1.289 110 A HN 1.471 nan 8.150 nan 0.000 0.415 111 A N 4.287 127.178 122.820 0.118 0.000 2.498 111 A HA 0.630 4.950 4.320 0.001 0.000 0.239 111 A C -2.118 175.433 177.584 -0.055 0.000 1.068 111 A CA -0.852 51.189 52.037 0.007 0.000 0.766 111 A CB -0.351 18.668 19.000 0.032 0.000 1.003 111 A HN 0.576 nan 8.150 nan 0.000 0.497 112 P HA 0.181 nan 4.420 nan 0.000 0.281 112 P C -0.613 176.632 177.300 -0.093 0.000 1.252 112 P CA -0.182 62.862 63.100 -0.093 0.000 0.778 112 P CB 1.032 32.507 31.700 -0.375 0.000 0.895 113 S N 2.165 117.856 115.700 -0.016 0.000 2.430 113 S HA 0.204 4.674 4.470 0.001 0.000 0.282 113 S C 0.546 174.977 174.600 -0.282 0.000 1.186 113 S CA -0.474 57.639 58.200 -0.146 0.000 1.060 113 S CB -0.030 63.184 63.200 0.024 0.000 0.966 113 S HN 0.217 nan 8.310 nan 0.000 0.501 114 V N 4.752 124.380 119.914 -0.477 0.000 2.567 114 V HA 0.590 4.710 4.120 0.001 0.000 0.289 114 V C -0.504 175.122 176.094 -0.781 0.000 1.049 114 V CA -0.454 61.592 62.300 -0.424 0.000 0.969 114 V CB 0.586 32.234 31.823 -0.291 0.000 0.995 114 V HN 0.730 nan 8.190 nan 0.000 0.471 115 F N 3.521 123.383 119.950 -0.146 0.000 2.596 115 F HA 0.623 5.151 4.527 0.001 0.000 0.311 115 F C -0.400 175.143 175.800 -0.428 0.000 1.116 115 F CA -0.495 57.316 58.000 -0.314 0.000 0.957 115 F CB 1.909 40.681 39.000 -0.380 0.000 1.250 115 F HN 0.314 nan 8.300 nan 0.000 0.444 116 I N 3.489 123.879 120.570 -0.301 0.000 2.447 116 I HA 0.551 4.721 4.170 0.001 0.000 0.287 116 I C -1.713 174.212 176.117 -0.320 0.000 1.023 116 I CA -0.584 60.622 61.300 -0.156 0.000 1.083 116 I CB 0.899 38.975 38.000 0.127 0.000 1.245 116 I HN 0.434 nan 8.210 nan 0.000 0.434 117 F N 8.671 128.688 119.950 0.112 0.000 2.436 117 F HA 0.601 5.129 4.527 0.001 0.000 0.340 117 F C -2.141 173.545 175.800 -0.189 0.000 1.113 117 F CA -2.342 55.623 58.000 -0.058 0.000 1.022 117 F CB 1.047 40.037 39.000 -0.018 0.000 1.128 117 F HN 0.269 nan 8.300 nan 0.000 0.466 118 P HA 0.229 nan 4.420 nan 0.000 0.279 118 P C -2.684 174.495 177.300 -0.202 0.000 1.252 118 P CA -1.819 60.978 63.100 -0.505 0.000 0.811 118 P CB 0.665 31.834 31.700 -0.884 0.000 1.035 119 P HA 0.010 nan 4.420 nan 0.000 0.268 119 P C 0.285 177.491 177.300 -0.156 0.000 1.205 119 P CA 0.231 63.185 63.100 -0.243 0.000 0.771 119 P CB 0.282 31.705 31.700 -0.461 0.000 0.858 120 S N 1.422 117.054 115.700 -0.113 0.000 2.589 120 S HA 0.034 4.505 4.470 0.001 0.000 0.265 120 S C 0.877 175.446 174.600 -0.050 0.000 1.342 120 S CA -0.148 58.010 58.200 -0.069 0.000 1.005 120 S CB 0.347 63.509 63.200 -0.063 0.000 0.909 120 S HN 0.331 nan 8.310 nan 0.000 0.555 121 D N 0.921 121.309 120.400 -0.021 0.000 2.117 121 D HA -0.072 4.569 4.640 0.001 0.000 0.197 121 D C 1.951 178.244 176.300 -0.011 0.000 0.987 121 D CA 1.710 55.709 54.000 -0.001 0.000 0.829 121 D CB -0.274 40.531 40.800 0.008 0.000 0.961 121 D HN 0.807 nan 8.370 nan 0.000 0.460 122 E N 0.187 120.374 120.200 -0.021 0.000 2.085 122 E HA -0.259 4.091 4.350 0.001 0.000 0.194 122 E C 2.028 178.610 176.600 -0.031 0.000 0.994 122 E CA 0.905 57.291 56.400 -0.023 0.000 0.801 122 E CB -0.118 29.565 29.700 -0.028 0.000 0.743 122 E HN 0.360 nan 8.360 nan 0.000 0.453 123 Q N 0.634 120.405 119.800 -0.048 0.000 2.119 123 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 123 Q C 2.200 178.167 176.000 -0.055 0.000 0.972 123 Q CA 0.812 56.579 55.803 -0.060 0.000 0.847 123 Q CB 0.070 28.754 28.738 -0.089 0.000 0.903 123 Q HN 0.307 nan 8.270 nan 0.000 0.433 124 L N 0.564 121.758 121.223 -0.049 0.000 2.201 124 L HA -0.117 4.223 4.340 0.001 0.000 0.212 124 L C 2.343 179.215 176.870 0.003 0.000 1.105 124 L CA 0.936 55.765 54.840 -0.018 0.000 0.775 124 L CB -0.251 41.822 42.059 0.022 0.000 0.913 124 L HN 0.118 nan 8.230 nan 0.000 0.440 125 K N 0.256 120.655 120.400 -0.002 0.000 2.551 125 K HA -0.048 4.272 4.320 0.001 0.000 0.192 125 K C 1.276 177.873 176.600 -0.004 0.000 1.027 125 K CA 0.904 57.193 56.287 0.002 0.000 1.059 125 K CB 0.196 32.695 32.500 -0.000 0.000 0.831 125 K HN 0.316 nan 8.250 nan 0.000 0.508 126 S N -2.448 113.245 115.700 -0.011 0.000 2.780 126 S HA 0.282 4.753 4.470 0.001 0.000 0.248 126 S C 1.030 175.623 174.600 -0.012 0.000 1.036 126 S CA 0.037 58.229 58.200 -0.013 0.000 1.061 126 S CB 0.941 64.128 63.200 -0.021 0.000 1.037 126 S HN 0.397 nan 8.310 nan 0.000 0.584 127 G N 1.557 110.353 108.800 -0.007 0.000 2.358 127 G HA2 -0.250 3.710 3.960 0.001 0.000 0.224 127 G HA3 -0.250 3.710 3.960 0.001 0.000 0.224 127 G C 0.318 175.213 174.900 -0.009 0.000 1.073 127 G CA 0.263 45.361 45.100 -0.002 0.000 0.635 127 G HN 1.365 nan 8.290 nan 0.000 0.509 128 T N -1.379 113.158 114.554 -0.029 0.000 2.945 128 T HA 0.893 5.243 4.350 0.001 0.000 0.286 128 T C -0.242 174.402 174.700 -0.093 0.000 1.025 128 T CA 0.403 62.474 62.100 -0.048 0.000 1.039 128 T CB 2.371 71.209 68.868 -0.050 0.000 1.068 128 T HN 1.914 nan 8.240 nan 0.000 0.497 129 A N 1.530 124.269 122.820 -0.135 0.000 2.381 129 A HA 0.739 5.059 4.320 0.001 0.000 0.299 129 A C -0.243 177.188 177.584 -0.255 0.000 1.049 129 A CA -0.891 50.986 52.037 -0.265 0.000 0.715 129 A CB 1.280 20.011 19.000 -0.448 0.000 1.222 129 A HN 1.373 nan 8.150 nan 0.000 0.428 130 S N 1.085 116.635 115.700 -0.249 0.000 2.647 130 S HA 0.681 5.151 4.470 0.001 0.000 0.300 130 S C -0.627 173.861 174.600 -0.187 0.000 1.129 130 S CA -0.656 57.423 58.200 -0.203 0.000 1.029 130 S CB 1.145 64.266 63.200 -0.131 0.000 1.007 130 S HN 0.951 nan 8.310 nan 0.000 0.484 131 V N 2.884 122.675 119.914 -0.206 0.000 2.439 131 V HA 0.549 4.669 4.120 0.001 0.000 0.282 131 V C -0.140 176.031 176.094 0.130 0.000 1.039 131 V CA -0.725 61.544 62.300 -0.050 0.000 0.913 131 V CB 1.263 33.039 31.823 -0.078 0.000 0.983 131 V HN 0.804 nan 8.190 nan 0.000 0.460 132 V N 3.671 123.808 119.914 0.371 0.000 2.459 132 V HA 0.403 4.523 4.120 0.001 0.000 0.295 132 V C -0.176 176.326 176.094 0.679 0.000 1.029 132 V CA -0.421 62.185 62.300 0.510 0.000 0.874 132 V CB 1.735 33.764 31.823 0.343 0.000 0.985 132 V HN 1.040 nan 8.190 nan 0.000 0.438 133 c N 6.782 125.737 118.600 0.591 0.000 2.345 133 c HA 0.770 5.341 4.570 0.001 0.000 0.323 133 c C -0.475 173.776 174.090 0.269 0.000 1.276 133 c CA -0.617 55.875 56.329 0.271 0.000 1.543 133 c CB 0.529 42.937 42.510 -0.171 0.000 2.211 133 c HN 0.839 nan 8.230 nan 0.000 0.493 134 L N 6.788 128.184 121.223 0.289 0.000 2.317 134 L HA 0.708 5.049 4.340 0.001 0.000 0.281 134 L C -1.041 175.969 176.870 0.233 0.000 1.024 134 L CA -0.117 54.923 54.840 0.333 0.000 0.810 134 L CB 1.244 43.612 42.059 0.515 0.000 1.240 134 L HN 0.629 nan 8.230 nan 0.000 0.427 135 L N 5.008 126.366 121.223 0.225 0.000 2.366 135 L HA 0.441 4.781 4.340 0.001 0.000 0.266 135 L C -0.628 176.467 176.870 0.376 0.000 1.010 135 L CA -0.518 54.424 54.840 0.170 0.000 0.879 135 L CB 1.124 43.184 42.059 0.001 0.000 1.228 135 L HN 0.640 nan 8.230 nan 0.000 0.439 136 N N 3.203 122.109 118.700 0.343 0.000 2.479 136 N HA 0.218 4.959 4.740 0.001 0.000 0.285 136 N C -0.252 175.435 175.510 0.295 0.000 1.075 136 N CA -0.107 53.138 53.050 0.324 0.000 0.967 136 N CB 0.690 39.384 38.487 0.345 0.000 1.137 136 N HN 0.369 nan 8.380 nan 0.000 0.472 137 N N 2.002 120.808 118.700 0.178 0.000 2.650 137 N HA -0.246 4.494 4.740 0.001 0.000 0.300 137 N C -1.205 174.396 175.510 0.150 0.000 1.197 137 N CA 1.039 54.134 53.050 0.076 0.000 0.746 137 N CB -1.159 37.367 38.487 0.064 0.000 0.976 137 N HN 0.462 nan 8.380 nan 0.000 0.558 138 F N -0.321 119.680 119.950 0.085 0.000 2.650 138 F HA 0.820 5.348 4.527 0.001 0.000 0.320 138 F C -0.978 174.979 175.800 0.261 0.000 1.091 138 F CA -1.390 56.640 58.000 0.049 0.000 0.962 138 F CB 1.467 40.338 39.000 -0.214 0.000 1.363 138 F HN 0.120 nan 8.300 nan 0.000 0.482 139 Y N 2.014 122.554 120.300 0.399 0.000 2.480 139 Y HA 0.543 5.093 4.550 0.001 0.000 0.329 139 Y C -3.033 173.157 175.900 0.483 0.000 1.127 139 Y CA -2.066 56.274 58.100 0.400 0.000 1.037 139 Y CB 2.545 41.128 38.460 0.204 0.000 1.320 139 Y HN 0.549 nan 8.280 nan 0.000 0.446 140 P HA 0.186 nan 4.420 nan 0.000 0.279 140 P C 0.336 177.603 177.300 -0.056 0.000 1.282 140 P CA -0.206 62.451 63.100 -0.738 0.000 0.788 140 P CB 1.271 32.609 31.700 -0.604 0.000 1.139 141 R N -0.195 120.124 120.500 -0.302 0.000 2.117 141 R HA -0.141 4.200 4.340 0.001 0.000 0.243 141 R C 0.049 176.375 176.300 0.043 0.000 1.143 141 R CA 1.421 57.318 56.100 -0.337 0.000 0.968 141 R CB -0.721 29.127 30.300 -0.754 0.000 0.863 141 R HN 0.562 nan 8.270 nan 0.000 0.444 142 E N 0.002 120.180 120.200 -0.037 0.000 2.585 142 E HA 0.139 4.489 4.350 0.001 0.000 0.252 142 E C -0.786 175.823 176.600 0.015 0.000 0.981 142 E CA 0.578 56.959 56.400 -0.031 0.000 0.943 142 E CB 0.662 30.309 29.700 -0.089 0.000 0.923 142 E HN 0.322 nan 8.360 nan 0.000 0.486 143 A N 3.616 126.434 122.820 -0.002 0.000 2.577 143 A HA 0.517 4.837 4.320 0.001 0.000 0.297 143 A C -1.129 176.420 177.584 -0.058 0.000 1.060 143 A CA -0.909 51.100 52.037 -0.046 0.000 0.697 143 A CB 1.392 20.275 19.000 -0.194 0.000 1.281 143 A HN 0.399 nan 8.150 nan 0.000 0.402 144 K N 2.125 122.483 120.400 -0.070 0.000 2.307 144 K HA 0.635 4.956 4.320 0.001 0.000 0.263 144 K C -1.478 175.072 176.600 -0.084 0.000 0.973 144 K CA -0.399 55.854 56.287 -0.057 0.000 0.846 144 K CB 1.461 33.934 32.500 -0.046 0.000 1.100 144 K HN 0.476 nan 8.250 nan 0.000 0.438 145 V N 4.226 124.097 119.914 -0.073 0.000 2.347 145 V HA 0.211 4.332 4.120 0.001 0.000 0.280 145 V C -0.539 175.498 176.094 -0.096 0.000 1.021 145 V CA -0.705 61.517 62.300 -0.131 0.000 0.847 145 V CB 1.156 32.906 31.823 -0.121 0.000 0.990 145 V HN 0.730 nan 8.190 nan 0.000 0.444 146 Q N 4.229 123.943 119.800 -0.144 0.000 2.357 146 Q HA 0.412 4.752 4.340 0.001 0.000 0.266 146 Q C -1.478 174.482 176.000 -0.067 0.000 1.021 146 Q CA -0.245 55.529 55.803 -0.050 0.000 0.784 146 Q CB 1.080 29.796 28.738 -0.038 0.000 1.243 146 Q HN 0.658 nan 8.270 nan 0.000 0.465 147 W N 3.647 124.955 121.300 0.014 0.000 2.315 147 W HA 0.482 5.142 4.660 0.001 0.000 0.316 147 W C -0.098 176.419 176.519 -0.003 0.000 1.211 147 W CA -0.430 56.929 57.345 0.024 0.000 1.201 147 W CB 1.189 30.680 29.460 0.051 0.000 1.184 147 W HN 0.361 nan 8.180 nan 0.000 0.544 148 K N 2.537 123.098 120.400 0.268 0.000 2.545 148 K HA 0.450 4.770 4.320 0.001 0.000 0.252 148 K C -1.380 175.233 176.600 0.021 0.000 0.948 148 K CA -0.813 55.529 56.287 0.091 0.000 0.827 148 K CB 2.024 34.532 32.500 0.013 0.000 1.128 148 K HN 0.123 nan 8.250 nan 0.000 0.429 149 V N 3.344 123.204 119.914 -0.091 0.000 2.350 149 V HA 0.110 4.230 4.120 0.001 0.000 0.276 149 V C -0.181 175.665 176.094 -0.413 0.000 1.028 149 V CA -0.515 61.587 62.300 -0.330 0.000 0.860 149 V CB 1.034 32.642 31.823 -0.359 0.000 0.990 149 V HN 0.846 nan 8.190 nan 0.000 0.453 150 D N 3.935 124.087 120.400 -0.412 0.000 2.689 150 D HA -0.220 4.420 4.640 0.001 0.000 0.237 150 D C 0.727 176.925 176.300 -0.171 0.000 1.148 150 D CA 1.263 55.103 54.000 -0.266 0.000 0.656 150 D CB -1.227 39.448 40.800 -0.207 0.000 1.050 150 D HN 0.981 nan 8.370 nan 0.000 0.426 151 N N -1.685 116.928 118.700 -0.144 0.000 2.727 151 N HA -0.254 4.486 4.740 0.001 0.000 0.249 151 N C -1.049 174.416 175.510 -0.076 0.000 1.048 151 N CA 1.268 54.264 53.050 -0.090 0.000 0.714 151 N CB -0.506 37.939 38.487 -0.069 0.000 0.959 151 N HN 0.566 nan 8.380 nan 0.000 0.544 152 A N 0.575 123.341 122.820 -0.090 0.000 2.357 152 A HA 0.619 4.940 4.320 0.001 0.000 0.295 152 A C -0.372 177.190 177.584 -0.037 0.000 1.121 152 A CA -0.628 51.368 52.037 -0.068 0.000 0.742 152 A CB 0.845 19.786 19.000 -0.098 0.000 1.181 152 A HN 0.210 nan 8.150 nan 0.000 0.454 153 L N 2.440 123.658 121.223 -0.009 0.000 2.540 153 L HA 0.122 4.462 4.340 0.001 0.000 0.276 153 L C 0.552 177.442 176.870 0.035 0.000 1.212 153 L CA 1.031 55.885 54.840 0.024 0.000 0.893 153 L CB 0.194 42.266 42.059 0.022 0.000 1.138 153 L HN 0.620 nan 8.230 nan 0.000 0.491 154 Q N 2.102 121.948 119.800 0.078 0.000 2.226 154 Q HA 0.753 5.094 4.340 0.001 0.000 0.256 154 Q C -0.627 175.423 176.000 0.084 0.000 0.962 154 Q CA -0.530 55.317 55.803 0.073 0.000 0.887 154 Q CB 2.105 30.899 28.738 0.092 0.000 1.282 154 Q HN 0.666 nan 8.270 nan 0.000 0.449 155 S N -2.036 113.698 115.700 0.057 0.000 2.605 155 S HA 0.571 5.042 4.470 0.001 0.000 0.279 155 S C 0.187 174.810 174.600 0.038 0.000 1.166 155 S CA -0.170 58.064 58.200 0.057 0.000 0.975 155 S CB 1.128 64.356 63.200 0.047 0.000 1.111 155 S HN 1.016 nan 8.310 nan 0.000 0.465 156 G N 2.577 111.401 108.800 0.040 0.000 2.132 156 G HA2 -0.214 3.746 3.960 0.001 0.000 0.228 156 G HA3 -0.214 3.746 3.960 0.001 0.000 0.228 156 G C -0.005 174.902 174.900 0.011 0.000 1.000 156 G CA 0.190 45.306 45.100 0.026 0.000 0.693 156 G HN 1.615 nan 8.290 nan 0.000 0.515 157 N N -0.716 117.983 118.700 -0.001 0.000 2.301 157 N HA 0.333 5.073 4.740 0.001 0.000 0.247 157 N C -0.029 175.431 175.510 -0.083 0.000 1.347 157 N CA 0.575 53.602 53.050 -0.038 0.000 0.844 157 N CB 0.135 38.595 38.487 -0.045 0.000 1.332 157 N HN 1.063 nan 8.380 nan 0.000 0.494 158 S N -0.719 114.961 115.700 -0.034 0.000 2.556 158 S HA 0.607 5.078 4.470 0.001 0.000 0.271 158 S C -1.281 173.353 174.600 0.057 0.000 1.135 158 S CA -0.710 57.478 58.200 -0.020 0.000 0.858 158 S CB 2.470 65.682 63.200 0.020 0.000 1.114 158 S HN 0.107 nan 8.310 nan 0.000 0.468 159 Q N 0.745 120.591 119.800 0.078 0.000 2.323 159 Q HA 0.446 4.787 4.340 0.001 0.000 0.271 159 Q C -1.090 174.983 176.000 0.121 0.000 1.048 159 Q CA -0.555 55.299 55.803 0.085 0.000 0.792 159 Q CB 2.652 31.422 28.738 0.053 0.000 1.280 159 Q HN 0.731 nan 8.270 nan 0.000 0.441 160 E N 0.709 120.979 120.200 0.118 0.000 2.250 160 E HA 0.585 4.935 4.350 0.001 0.000 0.265 160 E C -0.834 175.828 176.600 0.104 0.000 1.033 160 E CA -0.531 55.945 56.400 0.127 0.000 0.888 160 E CB 1.847 31.618 29.700 0.118 0.000 1.151 160 E HN 0.292 nan 8.360 nan 0.000 0.412 161 S N 0.672 116.440 115.700 0.113 0.000 2.592 161 S HA 0.363 4.834 4.470 0.001 0.000 0.275 161 S C -1.560 173.111 174.600 0.118 0.000 1.169 161 S CA -0.679 57.580 58.200 0.099 0.000 0.958 161 S CB 1.056 64.308 63.200 0.086 0.000 1.095 161 S HN 0.219 nan 8.310 nan 0.000 0.471 162 V N 4.091 124.071 119.914 0.111 0.000 2.555 162 V HA 0.606 4.727 4.120 0.001 0.000 0.302 162 V C 0.706 176.875 176.094 0.125 0.000 1.038 162 V CA -0.749 61.631 62.300 0.133 0.000 0.887 162 V CB 1.836 33.730 31.823 0.118 0.000 0.991 162 V HN 0.990 nan 8.190 nan 0.000 0.434 163 T N 0.571 115.205 114.554 0.133 0.000 2.868 163 T HA 0.418 4.769 4.350 0.001 0.000 0.292 163 T C -0.062 174.723 174.700 0.140 0.000 1.028 163 T CA -0.424 61.736 62.100 0.101 0.000 1.059 163 T CB 1.328 70.231 68.868 0.058 0.000 0.991 163 T HN 0.666 nan 8.240 nan 0.000 0.531 164 E N 0.544 120.793 120.200 0.082 0.000 2.390 164 E HA 0.115 4.466 4.350 0.001 0.000 0.261 164 E C 0.116 176.688 176.600 -0.048 0.000 1.076 164 E CA -0.296 56.153 56.400 0.081 0.000 0.905 164 E CB 0.601 30.326 29.700 0.043 0.000 0.984 164 E HN 0.701 nan 8.360 nan 0.000 0.427 165 Q N 2.092 121.801 119.800 -0.153 0.000 2.283 165 Q HA -0.104 4.237 4.340 0.001 0.000 0.301 165 Q C -0.747 175.058 176.000 -0.326 0.000 1.063 165 Q CA 0.276 55.752 55.803 -0.544 0.000 0.952 165 Q CB 0.360 28.798 28.738 -0.500 0.000 1.166 165 Q HN 0.523 nan 8.270 nan 0.000 0.381 166 D N 1.199 121.391 120.400 -0.345 0.000 2.458 166 D HA -0.040 4.601 4.640 0.001 0.000 0.243 166 D C 0.648 176.829 176.300 -0.198 0.000 1.146 166 D CA 0.546 54.417 54.000 -0.216 0.000 0.877 166 D CB 0.838 41.524 40.800 -0.189 0.000 1.176 166 D HN 0.568 nan 8.370 nan 0.000 0.461 167 S N 2.620 118.234 115.700 -0.143 0.000 2.561 167 S HA -0.015 4.456 4.470 0.001 0.000 0.225 167 S C 1.139 175.669 174.600 -0.118 0.000 0.977 167 S CA 0.462 58.584 58.200 -0.131 0.000 0.926 167 S CB 0.125 63.273 63.200 -0.087 0.000 0.769 167 S HN 0.476 nan 8.310 nan 0.000 0.533 168 K N 1.002 121.334 120.400 -0.112 0.000 2.312 168 K HA 0.106 4.427 4.320 0.001 0.000 0.206 168 K C 0.772 177.310 176.600 -0.103 0.000 1.121 168 K CA 0.978 57.210 56.287 -0.092 0.000 0.923 168 K CB 0.060 32.520 32.500 -0.067 0.000 1.162 168 K HN 0.473 nan 8.250 nan 0.000 0.478 169 D N -0.613 119.719 120.400 -0.113 0.000 2.398 169 D HA 0.083 4.724 4.640 0.001 0.000 0.210 169 D C -0.152 176.051 176.300 -0.161 0.000 1.094 169 D CA -0.077 53.855 54.000 -0.115 0.000 0.839 169 D CB 0.686 41.438 40.800 -0.081 0.000 0.963 169 D HN -0.120 nan 8.370 nan 0.000 0.506 170 S N -0.786 114.790 115.700 -0.206 0.000 3.445 170 S HA -0.218 4.253 4.470 0.001 0.000 0.319 170 S C 0.691 175.122 174.600 -0.282 0.000 1.209 170 S CA 1.153 59.189 58.200 -0.273 0.000 0.934 170 S CB -2.561 60.467 63.200 -0.285 0.000 0.999 170 S HN 0.842 nan 8.310 nan 0.000 0.582 171 T N -1.675 112.725 114.554 -0.257 0.000 2.880 171 T HA 0.759 5.110 4.350 0.001 0.000 0.279 171 T C -0.267 174.132 174.700 -0.501 0.000 0.990 171 T CA -0.565 61.403 62.100 -0.221 0.000 0.938 171 T CB 0.953 69.758 68.868 -0.106 0.000 1.206 171 T HN 0.175 nan 8.240 nan 0.000 0.573 172 Y N -1.190 118.843 120.300 -0.445 0.000 2.602 172 Y HA 0.663 5.214 4.550 0.001 0.000 0.342 172 Y C 0.144 175.567 175.900 -0.795 0.000 1.029 172 Y CA -0.926 56.798 58.100 -0.626 0.000 1.080 172 Y CB 2.725 40.704 38.460 -0.801 0.000 1.284 172 Y HN 0.778 nan 8.280 nan 0.000 0.485 173 S N 1.676 117.283 115.700 -0.155 0.000 2.540 173 S HA 0.669 5.140 4.470 0.001 0.000 0.275 173 S C -1.773 173.008 174.600 0.302 0.000 1.123 173 S CA -0.709 57.579 58.200 0.147 0.000 0.907 173 S CB 1.767 65.042 63.200 0.125 0.000 1.081 173 S HN 0.567 nan 8.310 nan 0.000 0.476 174 L N 1.959 123.451 121.223 0.449 0.000 2.381 174 L HA 0.809 5.150 4.340 0.001 0.000 0.268 174 L C -0.769 176.240 176.870 0.231 0.000 0.997 174 L CA -0.235 54.793 54.840 0.314 0.000 0.818 174 L CB 2.074 44.330 42.059 0.328 0.000 1.310 174 L HN 0.670 nan 8.230 nan 0.000 0.416 175 S N 2.537 118.353 115.700 0.192 0.000 2.718 175 S HA 0.401 4.872 4.470 0.001 0.000 0.294 175 S C -0.827 173.897 174.600 0.206 0.000 1.157 175 S CA -0.404 57.913 58.200 0.195 0.000 1.121 175 S CB 1.140 64.434 63.200 0.157 0.000 1.015 175 S HN 0.636 nan 8.310 nan 0.000 0.479 176 S N 3.627 119.485 115.700 0.264 0.000 2.480 176 S HA 0.612 5.082 4.470 0.001 0.000 0.286 176 S C -0.447 174.436 174.600 0.470 0.000 1.180 176 S CA -0.250 58.170 58.200 0.367 0.000 1.075 176 S CB 0.597 64.057 63.200 0.433 0.000 0.996 176 S HN 0.732 nan 8.310 nan 0.000 0.487 177 T N 5.994 120.726 114.554 0.297 0.000 2.864 177 T HA 0.326 4.677 4.350 0.001 0.000 0.310 177 T C -0.676 173.967 174.700 -0.096 0.000 1.040 177 T CA -0.426 61.755 62.100 0.134 0.000 0.977 177 T CB 0.707 69.615 68.868 0.068 0.000 0.976 177 T HN 0.535 nan 8.240 nan 0.000 0.459 178 L N 4.242 125.194 121.223 -0.451 0.000 2.319 178 L HA 0.497 4.838 4.340 0.001 0.000 0.280 178 L C -0.031 176.611 176.870 -0.381 0.000 1.099 178 L CA 0.488 54.904 54.840 -0.708 0.000 0.828 178 L CB 0.647 41.806 42.059 -1.500 0.000 1.150 178 L HN 0.511 nan 8.230 nan 0.000 0.442 179 T N 6.731 121.141 114.554 -0.240 0.000 2.779 179 T HA 0.663 5.013 4.350 0.001 0.000 0.280 179 T C -0.325 174.310 174.700 -0.108 0.000 0.987 179 T CA -0.311 61.698 62.100 -0.152 0.000 0.966 179 T CB 0.719 69.529 68.868 -0.096 0.000 0.933 179 T HN 0.461 nan 8.240 nan 0.000 0.442 180 L N 1.814 122.983 121.223 -0.089 0.000 2.341 180 L HA 0.643 4.984 4.340 0.001 0.000 0.254 180 L C 0.325 177.191 176.870 -0.007 0.000 1.040 180 L CA -1.229 53.601 54.840 -0.017 0.000 0.837 180 L CB 2.294 44.383 42.059 0.049 0.000 1.425 180 L HN 0.653 nan 8.230 nan 0.000 0.414 181 S N -0.829 114.894 115.700 0.038 0.000 2.586 181 S HA 0.210 4.680 4.470 0.001 0.000 0.274 181 S C 0.702 175.349 174.600 0.078 0.000 1.281 181 S CA -0.653 57.570 58.200 0.038 0.000 1.035 181 S CB 1.705 64.931 63.200 0.043 0.000 0.962 181 S HN 0.737 nan 8.310 nan 0.000 0.512 182 K N 1.474 121.911 120.400 0.062 0.000 2.113 182 K HA -0.219 4.102 4.320 0.001 0.000 0.208 182 K C 2.112 178.802 176.600 0.150 0.000 1.047 182 K CA 1.578 57.932 56.287 0.112 0.000 0.928 182 K CB -0.841 31.701 32.500 0.071 0.000 0.716 182 K HN 0.812 nan 8.250 nan 0.000 0.446 183 A N 1.278 124.155 122.820 0.095 0.000 1.877 183 A HA -0.201 4.120 4.320 0.001 0.000 0.216 183 A C 1.714 179.349 177.584 0.085 0.000 1.186 183 A CA 2.121 54.202 52.037 0.072 0.000 0.620 183 A CB -0.644 18.382 19.000 0.044 0.000 0.822 183 A HN 0.410 nan 8.150 nan 0.000 0.443 184 D N -2.154 118.318 120.400 0.120 0.000 2.144 184 D HA -0.117 4.523 4.640 0.001 0.000 0.200 184 D C 1.678 178.145 176.300 0.278 0.000 0.978 184 D CA 1.339 55.437 54.000 0.163 0.000 0.833 184 D CB -0.291 40.616 40.800 0.177 0.000 0.961 184 D HN 0.556 nan 8.370 nan 0.000 0.470 185 Y N 1.493 121.886 120.300 0.155 0.000 2.145 185 Y HA -0.162 4.389 4.550 0.001 0.000 0.286 185 Y C 2.086 178.120 175.900 0.224 0.000 1.145 185 Y CA 1.535 59.766 58.100 0.220 0.000 1.148 185 Y CB -0.324 38.174 38.460 0.063 0.000 0.981 185 Y HN -0.160 nan 8.280 nan 0.000 0.507 186 E N 0.689 120.944 120.200 0.092 0.000 2.209 186 E HA -0.202 4.149 4.350 0.001 0.000 0.196 186 E C 1.518 178.068 176.600 -0.083 0.000 0.993 186 E CA 1.699 58.075 56.400 -0.040 0.000 0.819 186 E CB -0.239 29.482 29.700 0.035 0.000 0.745 186 E HN 0.673 nan 8.360 nan 0.000 0.477 187 K N -0.658 119.681 120.400 -0.102 0.000 2.469 187 K HA 0.063 4.384 4.320 0.001 0.000 0.201 187 K C -0.265 176.058 176.600 -0.462 0.000 1.028 187 K CA 0.068 56.204 56.287 -0.252 0.000 1.170 187 K CB 0.282 32.611 32.500 -0.285 0.000 0.874 187 K HN 0.027 nan 8.250 nan 0.000 0.507 188 H N 0.541 119.578 119.070 -0.055 0.000 2.851 188 H HA 0.304 4.861 4.556 0.001 0.000 0.372 188 H C -0.151 175.057 175.328 -0.199 0.000 1.158 188 H CA -0.845 55.114 56.048 -0.149 0.000 1.159 188 H CB 2.330 31.964 29.762 -0.213 0.000 1.757 188 H HN -0.094 nan 8.280 nan 0.000 0.546 189 K N 0.766 121.095 120.400 -0.118 0.000 2.167 189 K HA 0.193 4.514 4.320 0.001 0.000 0.214 189 K C 0.203 176.652 176.600 -0.251 0.000 1.024 189 K CA 0.206 56.420 56.287 -0.122 0.000 0.951 189 K CB 0.275 32.730 32.500 -0.075 0.000 0.907 189 K HN 0.095 nan 8.250 nan 0.000 0.459 190 V N 2.781 122.498 119.914 -0.328 0.000 2.508 190 V HA 0.038 4.158 4.120 0.001 0.000 0.281 190 V C -0.889 174.821 176.094 -0.640 0.000 1.041 190 V CA 0.030 62.113 62.300 -0.361 0.000 1.016 190 V CB -0.148 31.544 31.823 -0.218 0.000 0.984 190 V HN 0.175 nan 8.190 nan 0.000 0.478 191 Y N 3.213 123.231 120.300 -0.469 0.000 2.338 191 Y HA 0.692 5.242 4.550 0.001 0.000 0.328 191 Y C 0.380 176.143 175.900 -0.229 0.000 0.965 191 Y CA -0.318 57.553 58.100 -0.383 0.000 1.208 191 Y CB 1.665 39.739 38.460 -0.644 0.000 1.132 191 Y HN 0.754 nan 8.280 nan 0.000 0.469 192 A N 1.655 124.525 122.820 0.084 0.000 2.322 192 A HA 0.779 5.100 4.320 0.001 0.000 0.327 192 A C -1.150 176.441 177.584 0.013 0.000 1.134 192 A CA -0.697 51.367 52.037 0.045 0.000 0.831 192 A CB 1.255 20.237 19.000 -0.030 0.000 1.288 192 A HN 0.816 nan 8.150 nan 0.000 0.472 193 c N 1.232 119.712 118.600 -0.199 0.000 2.478 193 c HA 0.603 5.174 4.570 0.001 0.000 0.334 193 c C -0.476 173.417 174.090 -0.328 0.000 1.106 193 c CA -0.421 55.594 56.329 -0.522 0.000 1.363 193 c CB -0.369 41.711 42.510 -0.716 0.000 1.941 193 c HN 0.911 nan 8.230 nan 0.000 0.436 194 E N 4.853 124.889 120.200 -0.274 0.000 2.046 194 E HA 0.478 4.829 4.350 0.001 0.000 0.279 194 E C -0.922 175.565 176.600 -0.188 0.000 0.989 194 E CA -0.230 56.060 56.400 -0.183 0.000 0.798 194 E CB 1.021 30.650 29.700 -0.118 0.000 1.086 194 E HN 0.656 nan 8.360 nan 0.000 0.399 195 V N 4.558 124.362 119.914 -0.184 0.000 2.383 195 V HA 0.208 4.329 4.120 0.001 0.000 0.275 195 V C 0.149 176.172 176.094 -0.119 0.000 1.036 195 V CA -0.451 61.745 62.300 -0.174 0.000 0.889 195 V CB 1.435 33.134 31.823 -0.208 0.000 0.985 195 V HN 0.654 nan 8.190 nan 0.000 0.459 196 T N 5.497 119.994 114.554 -0.096 0.000 2.756 196 T HA 0.461 4.811 4.350 0.001 0.000 0.290 196 T C -0.539 174.146 174.700 -0.024 0.000 0.985 196 T CA -0.180 61.885 62.100 -0.059 0.000 0.955 196 T CB 0.179 69.011 68.868 -0.060 0.000 0.930 196 T HN 0.767 nan 8.240 nan 0.000 0.451 197 H N 1.764 120.760 119.070 -0.123 0.000 3.016 197 H HA 0.260 4.816 4.556 0.001 0.000 0.362 197 H C 0.499 175.788 175.328 -0.065 0.000 1.233 197 H CA -0.541 55.434 56.048 -0.121 0.000 1.124 197 H CB 2.164 31.819 29.762 -0.178 0.000 1.850 197 H HN 0.610 nan 8.280 nan 0.000 0.549 198 Q N 1.924 121.364 119.800 -0.600 0.000 2.119 198 Q HA -0.055 4.285 4.340 0.001 0.000 0.201 198 Q C 1.435 177.421 176.000 -0.022 0.000 0.972 198 Q CA 1.694 57.326 55.803 -0.285 0.000 0.847 198 Q CB -0.232 28.300 28.738 -0.343 0.000 0.903 198 Q HN 0.862 nan 8.270 nan 0.000 0.433 199 G N 0.423 109.372 108.800 0.249 0.000 2.598 199 G HA2 0.014 3.974 3.960 0.001 0.000 0.215 199 G HA3 0.014 3.974 3.960 0.001 0.000 0.215 199 G C 0.364 175.350 174.900 0.143 0.000 1.131 199 G CA 0.030 45.281 45.100 0.253 0.000 0.785 199 G HN 0.191 nan 8.290 nan 0.000 0.539 200 L N 1.491 122.788 121.223 0.123 0.000 2.280 200 L HA 0.232 4.573 4.340 0.001 0.000 0.287 200 L C 1.704 178.584 176.870 0.016 0.000 1.023 200 L CA -0.508 54.360 54.840 0.046 0.000 0.819 200 L CB 1.927 44.001 42.059 0.026 0.000 1.212 200 L HN 0.166 nan 8.230 nan 0.000 0.420 201 S N 0.788 116.493 115.700 0.007 0.000 2.368 201 S HA -0.049 4.421 4.470 0.001 0.000 0.225 201 S C 0.763 175.356 174.600 -0.012 0.000 1.030 201 S CA 0.437 58.635 58.200 -0.003 0.000 0.999 201 S CB -0.043 63.155 63.200 -0.002 0.000 0.844 201 S HN 0.558 nan 8.310 nan 0.000 0.459 202 S N 2.849 118.540 115.700 -0.016 0.000 2.532 202 S HA 0.549 5.019 4.470 0.001 0.000 0.299 202 S C -2.949 171.632 174.600 -0.032 0.000 1.105 202 S CA -1.347 56.839 58.200 -0.024 0.000 1.018 202 S CB 1.790 64.975 63.200 -0.024 0.000 1.021 202 S HN 0.303 nan 8.310 nan 0.000 0.483 203 P HA 0.021 nan 4.420 nan 0.000 0.261 203 P C -0.114 177.147 177.300 -0.065 0.000 1.203 203 P CA 0.034 63.102 63.100 -0.052 0.000 0.767 203 P CB 0.371 32.038 31.700 -0.055 0.000 0.785 204 V N 4.697 124.563 119.914 -0.079 0.000 2.686 204 V HA 0.192 4.313 4.120 0.001 0.000 0.295 204 V C 0.065 176.092 176.094 -0.111 0.000 1.055 204 V CA 0.595 62.839 62.300 -0.093 0.000 1.050 204 V CB 0.754 32.510 31.823 -0.111 0.000 0.984 204 V HN 0.656 nan 8.190 nan 0.000 0.482 205 T N 7.080 121.573 114.554 -0.101 0.000 3.009 205 T HA 0.385 4.735 4.350 0.001 0.000 0.346 205 T C -0.598 174.045 174.700 -0.095 0.000 1.092 205 T CA -0.690 61.347 62.100 -0.105 0.000 1.080 205 T CB 0.610 69.428 68.868 -0.082 0.000 1.037 205 T HN 0.578 nan 8.240 nan 0.000 0.487 206 K N 2.651 122.981 120.400 -0.116 0.000 2.205 206 K HA 0.723 5.044 4.320 0.001 0.000 0.279 206 K C 0.336 176.924 176.600 -0.021 0.000 1.027 206 K CA -0.328 55.909 56.287 -0.083 0.000 0.932 206 K CB 1.634 34.058 32.500 -0.127 0.000 1.032 206 K HN 0.786 nan 8.250 nan 0.000 0.466 207 S N 1.208 116.937 115.700 0.049 0.000 2.752 207 S HA 0.813 5.283 4.470 0.001 0.000 0.284 207 S C -1.127 173.624 174.600 0.251 0.000 1.189 207 S CA -0.982 57.286 58.200 0.113 0.000 0.835 207 S CB 1.184 64.386 63.200 0.003 0.000 1.192 207 S HN 0.501 nan 8.310 nan 0.000 0.506 208 F N -0.562 119.466 119.950 0.129 0.000 2.665 208 F HA 0.605 5.132 4.527 0.001 0.000 0.308 208 F C -1.180 174.727 175.800 0.179 0.000 1.112 208 F CA -0.930 57.153 58.000 0.137 0.000 0.972 208 F CB 1.115 40.205 39.000 0.151 0.000 1.295 208 F HN 0.815 nan 8.300 nan 0.000 0.440 209 N N 3.336 122.168 118.700 0.221 0.000 2.455 209 N HA 0.218 4.958 4.740 0.001 0.000 0.280 209 N C 1.029 176.716 175.510 0.295 0.000 1.055 209 N CA -0.621 52.504 53.050 0.125 0.000 0.961 209 N CB 1.129 39.669 38.487 0.088 0.000 1.121 209 N HN 0.793 nan 8.380 nan 0.000 0.476 210 R N 2.913 123.562 120.500 0.250 0.000 2.249 210 R HA -0.171 4.170 4.340 0.001 0.000 0.229 210 R C 0.594 177.038 176.300 0.241 0.000 1.104 210 R CA 1.980 58.260 56.100 0.300 0.000 0.876 210 R CB -1.011 29.356 30.300 0.112 0.000 0.871 210 R HN 0.692 nan 8.270 nan 0.000 0.426 211 G N 0.373 109.252 108.800 0.133 0.000 3.343 211 G HA2 0.143 4.103 3.960 0.001 0.000 0.279 211 G HA3 0.143 4.103 3.960 0.001 0.000 0.279 211 G C 0.319 175.282 174.900 0.104 0.000 0.919 211 G CA -0.228 44.938 45.100 0.109 0.000 1.812 211 G HN 0.547 nan 8.290 nan 0.000 0.584 212 E N 0.896 121.175 120.200 0.132 0.000 2.703 212 E HA 0.009 4.360 4.350 0.001 0.000 0.214 212 E C 0.624 177.285 176.600 0.102 0.000 0.944 212 E CA -0.306 56.160 56.400 0.110 0.000 1.299 212 E CB 0.228 30.002 29.700 0.123 0.000 1.189 212 E HN 0.459 nan 8.360 nan 0.000 0.597 213 C N 0.000 119.364 119.300 0.106 0.000 2.653 213 C HA 0.000 4.461 4.460 0.001 0.000 0.325 213 C CA 0.000 59.063 59.018 0.075 0.000 1.963 213 C CB 0.000 27.774 27.740 0.056 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568