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 2i6e_1_F DATA FIRST_RESID 16 DATA SEQUENCE PYRAGWIHFT NVAPILDSLE LPPGVTAITG VPTQXNAALL SGEVDIANVS DATA SEQUENCE AVEFIRHADT LAALPDFSVA VLGPVYSVNL FHTCPLPELR RVALTSQSAX DATA SEQUENCE SVALLEVLLR QKGLSPVLER AEGTAESLLA AGYDGVLRIG DDALREWYGV DATA SEQUENCE VGPLTPERTX TSLPHTGRGI TVTDLAQEWF DLTGHPFTFA VWAYRKDNPP DATA SEQUENCE PAALLQAXRE ARRRGIGHLA EVSQRHAEKL GLPERVVQHY LWNFRYHLEA DATA SEQUENCE PDRLGLREFA DLAVPGHAEL TF 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.324 177.300 0.039 0.000 1.155 16 P CA 0.000 63.120 63.100 0.033 0.000 0.800 16 P CB 0.000 31.701 31.700 0.001 0.000 0.726 17 Y N 2.094 122.365 120.300 -0.048 0.000 2.537 17 Y HA 0.294 4.844 4.550 -0.000 0.000 0.339 17 Y C 0.765 176.609 175.900 -0.093 0.000 1.066 17 Y CA 0.284 58.346 58.100 -0.062 0.000 1.357 17 Y CB 0.570 38.994 38.460 -0.060 0.000 1.175 17 Y HN 0.038 nan 8.280 nan 0.000 0.525 18 R N 3.878 124.173 120.500 -0.342 0.000 2.407 18 R HA 0.754 5.094 4.340 -0.000 0.000 0.303 18 R C -0.899 175.165 176.300 -0.393 0.000 0.981 18 R CA -0.691 55.235 56.100 -0.290 0.000 0.905 18 R CB 1.276 31.428 30.300 -0.246 0.000 1.099 18 R HN 0.669 nan 8.270 nan 0.000 0.459 19 A N 1.303 123.857 122.820 -0.443 0.000 2.342 19 A HA 0.683 5.003 4.320 -0.000 0.000 0.323 19 A C -0.182 176.946 177.584 -0.759 0.000 1.125 19 A CA -0.789 50.795 52.037 -0.756 0.000 0.785 19 A CB 1.605 19.838 19.000 -1.277 0.000 1.221 19 A HN 0.779 nan 8.150 nan 0.000 0.463 20 G N 1.491 109.938 108.800 -0.589 0.000 2.716 20 G HA2 0.507 4.467 3.960 -0.000 0.000 0.333 20 G HA3 0.507 4.467 3.960 -0.000 0.000 0.333 20 G C -0.541 174.294 174.900 -0.108 0.000 1.168 20 G CA -0.421 44.492 45.100 -0.311 0.000 1.064 20 G HN 0.661 nan 8.290 nan 0.000 0.479 21 W N 1.695 122.941 121.300 -0.090 0.000 2.448 21 W HA 0.669 5.329 4.660 -0.000 0.000 0.339 21 W C 0.077 176.420 176.519 -0.294 0.000 1.124 21 W CA -1.146 56.071 57.345 -0.213 0.000 1.262 21 W CB 2.034 31.305 29.460 -0.314 0.000 1.251 21 W HN 0.109 nan 8.180 nan 0.000 0.597 22 I N 2.495 122.967 120.570 -0.163 0.000 2.439 22 I HA 0.081 4.251 4.170 -0.000 0.000 0.285 22 I C -0.193 175.576 176.117 -0.579 0.000 1.021 22 I CA -0.945 60.110 61.300 -0.408 0.000 1.091 22 I CB 1.216 38.837 38.000 -0.632 0.000 1.242 22 I HN 0.439 nan 8.210 nan 0.000 0.439 23 H N 6.976 125.888 119.070 -0.263 0.000 2.970 23 H HA 0.193 4.749 4.556 -0.000 0.000 0.226 23 H C -0.339 174.893 175.328 -0.159 0.000 1.909 23 H CA -0.004 55.954 56.048 -0.149 0.000 1.388 23 H CB -0.460 29.284 29.762 -0.030 0.000 1.773 23 H HN 0.336 nan 8.280 nan 0.000 0.559 24 F N 0.340 120.290 119.950 -0.000 0.000 2.506 24 F HA -0.067 4.460 4.527 -0.000 0.000 0.351 24 F C 2.098 177.874 175.800 -0.040 0.000 1.136 24 F CA -0.149 57.843 58.000 -0.013 0.000 1.298 24 F CB 0.824 39.786 39.000 -0.062 0.000 1.145 24 F HN 0.189 nan 8.300 nan 0.000 0.593 25 T N 0.692 115.351 114.554 0.175 0.000 2.699 25 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 25 T C 1.565 176.268 174.700 0.004 0.000 1.036 25 T CA 1.918 64.031 62.100 0.022 0.000 1.147 25 T CB -0.461 68.479 68.868 0.120 0.000 0.862 25 T HN 0.648 nan 8.240 nan 0.000 0.446 26 N N 0.983 119.696 118.700 0.021 0.000 2.571 26 N HA 0.003 4.742 4.740 -0.000 0.000 0.189 26 N C 1.033 176.405 175.510 -0.229 0.000 1.154 26 N CA 0.242 53.078 53.050 -0.356 0.000 0.907 26 N CB -0.322 37.471 38.487 -1.157 0.000 0.977 26 N HN 0.269 nan 8.380 nan 0.000 0.449 27 V N -0.958 118.922 119.914 -0.058 0.000 3.605 27 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 27 V C 1.979 178.032 176.094 -0.069 0.000 1.386 27 V CA 0.547 62.854 62.300 0.010 0.000 1.053 27 V CB -0.199 31.675 31.823 0.085 0.000 0.857 27 V HN 0.409 nan 8.190 nan 0.000 0.436 28 A N 1.350 124.110 122.820 -0.100 0.000 1.948 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 28 A C 0.181 177.718 177.584 -0.078 0.000 1.177 28 A CA 2.124 54.101 52.037 -0.100 0.000 0.636 28 A CB -1.635 17.170 19.000 -0.325 0.000 0.815 28 A HN 0.521 nan 8.150 nan 0.000 0.449 29 P HA -0.096 nan 4.420 nan 0.000 0.221 29 P C 1.100 178.265 177.300 -0.225 0.000 1.145 29 P CA 0.930 63.939 63.100 -0.151 0.000 0.795 29 P CB -0.011 31.558 31.700 -0.218 0.000 0.775 30 I N -2.278 118.113 120.570 -0.298 0.000 2.729 30 I HA -0.039 4.131 4.170 -0.000 0.000 0.256 30 I C 1.925 177.902 176.117 -0.232 0.000 1.115 30 I CA 0.816 61.938 61.300 -0.297 0.000 1.446 30 I CB -0.253 37.517 38.000 -0.384 0.000 1.176 30 I HN -0.184 nan 8.210 nan 0.000 0.446 31 L N 0.106 121.211 121.223 -0.196 0.000 2.529 31 L HA 0.021 4.361 4.340 -0.000 0.000 0.223 31 L C 1.599 178.467 176.870 -0.003 0.000 1.113 31 L CA 0.281 55.014 54.840 -0.177 0.000 0.861 31 L CB -0.396 41.486 42.059 -0.296 0.000 1.012 31 L HN 0.154 nan 8.230 nan 0.000 0.461 32 D N 0.396 120.812 120.400 0.027 0.000 2.117 32 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 32 D C 2.106 178.427 176.300 0.035 0.000 0.987 32 D CA 1.799 55.842 54.000 0.071 0.000 0.829 32 D CB 0.129 40.993 40.800 0.107 0.000 0.961 32 D HN 0.268 nan 8.370 nan 0.000 0.460 33 S N -0.386 115.317 115.700 0.005 0.000 2.568 33 S HA 0.126 4.596 4.470 -0.000 0.000 0.232 33 S C 0.475 175.073 174.600 -0.003 0.000 0.975 33 S CA -0.641 57.556 58.200 -0.005 0.000 0.949 33 S CB -0.162 63.023 63.200 -0.023 0.000 0.829 33 S HN 0.075 nan 8.310 nan 0.000 0.479 34 L N 3.212 124.436 121.223 0.001 0.000 2.534 34 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 34 L C 0.149 177.048 176.870 0.048 0.000 1.178 34 L CA 0.614 55.461 54.840 0.012 0.000 0.907 34 L CB 0.062 42.128 42.059 0.011 0.000 1.164 34 L HN 0.444 nan 8.230 nan 0.000 0.482 35 E N 5.832 126.052 120.200 0.035 0.000 2.073 35 E HA 0.302 4.652 4.350 -0.000 0.000 0.269 35 E C -1.044 175.585 176.600 0.049 0.000 0.917 35 E CA -0.651 55.772 56.400 0.038 0.000 0.757 35 E CB 0.558 30.269 29.700 0.017 0.000 1.111 35 E HN 0.733 nan 8.360 nan 0.000 0.410 36 L N 6.863 128.129 121.223 0.072 0.000 2.462 36 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 36 L C -1.547 175.347 176.870 0.040 0.000 1.166 36 L CA -1.480 53.404 54.840 0.074 0.000 0.880 36 L CB -0.048 42.064 42.059 0.088 0.000 1.142 36 L HN 0.511 nan 8.230 nan 0.000 0.473 37 P HA 0.260 nan 4.420 nan 0.000 0.274 37 P C -2.627 174.680 177.300 0.013 0.000 1.256 37 P CA -1.449 61.658 63.100 0.011 0.000 0.795 37 P CB -0.151 31.547 31.700 -0.003 0.000 1.038 38 P HA 0.153 nan 4.420 nan 0.000 0.272 38 P C 0.936 178.241 177.300 0.008 0.000 1.223 38 P CA 0.917 64.021 63.100 0.007 0.000 0.784 38 P CB -0.027 31.675 31.700 0.003 0.000 0.923 39 G N 0.095 108.903 108.800 0.013 0.000 2.195 39 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.246 39 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.246 39 G C -0.065 174.861 174.900 0.044 0.000 0.984 39 G CA 0.159 45.272 45.100 0.022 0.000 0.633 39 G HN 0.769 nan 8.290 nan 0.000 0.525 40 V N -0.734 119.204 119.914 0.039 0.000 2.656 40 V HA 0.971 5.091 4.120 -0.000 0.000 0.307 40 V C -0.089 176.014 176.094 0.015 0.000 1.051 40 V CA 0.390 62.723 62.300 0.055 0.000 0.893 40 V CB 1.725 33.594 31.823 0.076 0.000 0.999 40 V HN 1.270 nan 8.190 nan 0.000 0.426 41 T N 1.530 116.069 114.554 -0.025 0.000 2.916 41 T HA 0.957 5.307 4.350 -0.000 0.000 0.292 41 T C -0.247 174.373 174.700 -0.134 0.000 1.064 41 T CA -0.318 61.750 62.100 -0.053 0.000 1.011 41 T CB 1.899 70.735 68.868 -0.053 0.000 1.152 41 T HN 2.034 nan 8.240 nan 0.000 0.510 42 A N 1.448 124.192 122.820 -0.127 0.000 2.414 42 A HA 0.893 5.213 4.320 -0.000 0.000 0.306 42 A C -0.529 176.976 177.584 -0.132 0.000 1.054 42 A CA -1.111 50.781 52.037 -0.242 0.000 0.724 42 A CB 0.923 19.785 19.000 -0.231 0.000 1.267 42 A HN 1.397 nan 8.150 nan 0.000 0.418 43 I N -1.638 118.832 120.570 -0.166 0.000 3.174 43 I HA 0.913 5.083 4.170 -0.000 0.000 0.313 43 I C -0.390 175.706 176.117 -0.035 0.000 1.155 43 I CA -0.629 60.629 61.300 -0.069 0.000 0.977 43 I CB 2.042 39.993 38.000 -0.080 0.000 1.248 43 I HN 0.583 nan 8.210 nan 0.000 0.453 44 T N 0.359 114.920 114.554 0.012 0.000 2.742 44 T HA 0.952 5.302 4.350 -0.000 0.000 0.282 44 T C -0.453 174.245 174.700 -0.003 0.000 1.025 44 T CA -0.146 61.974 62.100 0.034 0.000 1.020 44 T CB 1.641 70.579 68.868 0.117 0.000 1.317 44 T HN 1.501 nan 8.240 nan 0.000 0.538 45 G N -0.199 108.594 108.800 -0.013 0.000 2.343 45 G HA2 0.406 4.366 3.960 -0.000 0.000 0.289 45 G HA3 0.406 4.366 3.960 -0.000 0.000 0.289 45 G C -0.734 174.148 174.900 -0.031 0.000 1.295 45 G CA -0.051 45.038 45.100 -0.020 0.000 0.869 45 G HN 1.441 nan 8.290 nan 0.000 0.522 46 V N -1.276 118.630 119.914 -0.014 0.000 2.953 46 V HA 0.602 4.721 4.120 -0.000 0.000 0.304 46 V C -0.902 175.201 176.094 0.015 0.000 1.073 46 V CA -0.796 61.506 62.300 0.002 0.000 1.064 46 V CB 1.187 33.021 31.823 0.018 0.000 1.047 46 V HN 0.526 nan 8.190 nan 0.000 0.478 47 P HA -0.128 nan 4.420 nan 0.000 0.216 47 P C 1.759 179.081 177.300 0.038 0.000 1.154 47 P CA 2.199 65.343 63.100 0.073 0.000 0.865 47 P CB -0.082 31.697 31.700 0.133 0.000 0.789 48 T N -1.065 113.510 114.554 0.034 0.000 2.652 48 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 48 T C 1.136 175.838 174.700 0.003 0.000 1.039 48 T CA 1.078 63.190 62.100 0.020 0.000 1.153 48 T CB -0.610 68.271 68.868 0.023 0.000 0.863 48 T HN 0.155 nan 8.240 nan 0.000 0.428 52 A N 1.441 124.225 122.820 -0.060 0.000 1.877 52 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 52 A C 2.258 179.807 177.584 -0.058 0.000 1.186 52 A CA 2.570 54.573 52.037 -0.057 0.000 0.620 52 A CB -0.890 18.090 19.000 -0.033 0.000 0.822 52 A HN 0.347 nan 8.150 nan 0.000 0.443 53 A N -0.495 122.291 122.820 -0.056 0.000 1.908 53 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 53 A C 2.158 179.697 177.584 -0.075 0.000 1.181 53 A CA 1.895 53.894 52.037 -0.064 0.000 0.627 53 A CB -0.672 18.286 19.000 -0.070 0.000 0.818 53 A HN 0.716 nan 8.150 nan 0.000 0.445 54 L N -0.321 120.855 121.223 -0.077 0.000 1.994 54 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 54 L C 2.302 179.133 176.870 -0.065 0.000 1.071 54 L CA 1.820 56.616 54.840 -0.074 0.000 0.745 54 L CB -0.510 41.512 42.059 -0.061 0.000 0.892 54 L HN 0.405 nan 8.230 nan 0.000 0.431 55 L N -0.748 120.426 121.223 -0.082 0.000 2.141 55 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 55 L C 2.538 179.384 176.870 -0.040 0.000 1.094 55 L CA 1.261 56.058 54.840 -0.073 0.000 0.763 55 L CB -0.675 41.307 42.059 -0.128 0.000 0.908 55 L HN 0.502 nan 8.230 nan 0.000 0.437 56 S N -1.021 114.653 115.700 -0.043 0.000 2.461 56 S HA 0.097 4.567 4.470 -0.000 0.000 0.228 56 S C 1.568 176.148 174.600 -0.033 0.000 1.005 56 S CA 0.580 58.762 58.200 -0.031 0.000 0.942 56 S CB 0.452 63.633 63.200 -0.031 0.000 0.776 56 S HN 0.518 nan 8.310 nan 0.000 0.514 57 G N 0.731 109.502 108.800 -0.047 0.000 2.184 57 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.206 57 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.206 57 G C 0.636 175.490 174.900 -0.077 0.000 0.995 57 G CA 0.246 45.312 45.100 -0.056 0.000 0.651 57 G HN 0.382 nan 8.290 nan 0.000 0.511 58 E N -0.402 119.751 120.200 -0.078 0.000 2.216 58 E HA 0.192 4.542 4.350 -0.000 0.000 0.192 58 E C 1.069 177.593 176.600 -0.126 0.000 0.988 58 E CA 0.777 57.124 56.400 -0.087 0.000 0.834 58 E CB 0.406 30.063 29.700 -0.071 0.000 0.772 58 E HN 0.426 nan 8.360 nan 0.000 0.479 59 V N 1.806 121.637 119.914 -0.139 0.000 2.680 59 V HA 0.120 4.240 4.120 -0.000 0.000 0.309 59 V C 0.411 176.371 176.094 -0.222 0.000 1.052 59 V CA -0.491 61.694 62.300 -0.192 0.000 0.908 59 V CB 2.251 33.975 31.823 -0.165 0.000 1.001 59 V HN -0.046 nan 8.190 nan 0.000 0.431 60 D N 2.522 122.703 120.400 -0.365 0.000 2.380 60 D HA 0.283 4.923 4.640 -0.000 0.000 0.212 60 D C 0.180 176.352 176.300 -0.213 0.000 1.021 60 D CA 0.859 54.577 54.000 -0.470 0.000 0.884 60 D CB 1.728 41.767 40.800 -1.267 0.000 1.001 60 D HN 0.380 nan 8.370 nan 0.000 0.506 61 I N -0.266 120.209 120.570 -0.159 0.000 2.913 61 I HA 0.538 4.708 4.170 -0.000 0.000 0.302 61 I C -2.024 174.104 176.117 0.018 0.000 1.246 61 I CA -0.642 60.718 61.300 0.100 0.000 1.010 61 I CB 2.186 40.369 38.000 0.306 0.000 1.259 61 I HN -0.093 nan 8.210 nan 0.000 0.434 62 A N 4.296 127.219 122.820 0.171 0.000 2.599 62 A HA 0.433 4.753 4.320 -0.000 0.000 0.294 62 A C -1.823 175.745 177.584 -0.026 0.000 1.055 62 A CA -0.809 51.312 52.037 0.141 0.000 0.683 62 A CB 1.269 20.270 19.000 0.002 0.000 1.278 62 A HN 0.710 nan 8.150 nan 0.000 0.412 63 N N 0.971 119.532 118.700 -0.231 0.000 2.406 63 N HA 0.437 5.177 4.740 -0.000 0.000 0.251 63 N C -0.125 175.191 175.510 -0.324 0.000 1.069 63 N CA 0.206 52.769 53.050 -0.811 0.000 0.947 63 N CB 1.325 39.051 38.487 -1.268 0.000 1.111 63 N HN 1.308 nan 8.380 nan 0.000 0.497 64 V N -0.296 119.469 119.914 -0.248 0.000 3.113 64 V HA 0.708 4.828 4.120 -0.000 0.000 0.316 64 V C 0.430 176.493 176.094 -0.050 0.000 1.125 64 V CA -1.091 61.162 62.300 -0.079 0.000 1.026 64 V CB 1.118 32.931 31.823 -0.017 0.000 1.080 64 V HN 0.751 nan 8.190 nan 0.000 0.444 65 S N 1.255 116.965 115.700 0.017 0.000 2.593 65 S HA 0.553 5.023 4.470 -0.000 0.000 0.269 65 S C 1.349 176.015 174.600 0.110 0.000 1.334 65 S CA 0.092 58.320 58.200 0.048 0.000 1.015 65 S CB 1.076 64.314 63.200 0.063 0.000 0.912 65 S HN 1.947 nan 8.310 nan 0.000 0.541 66 A N 1.791 124.674 122.820 0.105 0.000 1.908 66 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 66 A C 2.183 179.900 177.584 0.222 0.000 1.181 66 A CA 1.659 53.782 52.037 0.143 0.000 0.627 66 A CB -1.300 17.670 19.000 -0.050 0.000 0.818 66 A HN 0.798 nan 8.150 nan 0.000 0.445 67 V N -0.003 120.042 119.914 0.218 0.000 2.295 67 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 67 V C 2.636 178.837 176.094 0.179 0.000 1.049 67 V CA 2.506 64.950 62.300 0.239 0.000 1.024 67 V CB -0.634 31.336 31.823 0.245 0.000 0.648 67 V HN 0.749 nan 8.190 nan 0.000 0.447 68 E N 0.062 120.368 120.200 0.178 0.000 2.085 68 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 68 E C 1.902 178.652 176.600 0.249 0.000 0.994 68 E CA 1.804 58.315 56.400 0.185 0.000 0.801 68 E CB -0.458 29.312 29.700 0.115 0.000 0.743 68 E HN 0.530 nan 8.360 nan 0.000 0.453 69 F N 0.609 120.600 119.950 0.068 0.000 2.084 69 F HA -0.029 4.498 4.527 -0.000 0.000 0.296 69 F C 1.951 177.777 175.800 0.044 0.000 1.111 69 F CA 1.454 59.481 58.000 0.045 0.000 1.224 69 F CB -0.549 38.465 39.000 0.023 0.000 0.991 69 F HN 0.052 nan 8.300 nan 0.000 0.471 70 I N 0.450 120.917 120.570 -0.172 0.000 2.208 70 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 70 I C 2.406 178.389 176.117 -0.222 0.000 1.097 70 I CA 1.455 62.546 61.300 -0.349 0.000 1.363 70 I CB -0.547 37.313 38.000 -0.233 0.000 1.051 70 I HN 0.068 nan 8.210 nan 0.000 0.413 71 R N -0.329 120.125 120.500 -0.077 0.000 2.285 71 R HA -0.092 4.247 4.340 -0.000 0.000 0.213 71 R C 0.478 176.587 176.300 -0.318 0.000 1.068 71 R CA 0.840 56.863 56.100 -0.128 0.000 1.004 71 R CB -0.176 30.101 30.300 -0.039 0.000 0.873 71 R HN 0.499 nan 8.270 nan 0.000 0.467 72 H N -1.959 117.045 119.070 -0.111 0.000 2.665 72 H HA 0.266 4.822 4.556 -0.000 0.000 0.248 72 H C 0.801 176.038 175.328 -0.153 0.000 1.175 72 H CA 0.026 56.021 56.048 -0.088 0.000 0.952 72 H CB 1.029 30.778 29.762 -0.021 0.000 1.883 72 H HN 0.106 nan 8.280 nan 0.000 0.623 73 A N 0.038 122.720 122.820 -0.230 0.000 2.178 73 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 73 A C 1.724 179.218 177.584 -0.151 0.000 1.157 73 A CA 1.667 53.501 52.037 -0.339 0.000 0.689 73 A CB -0.091 18.645 19.000 -0.440 0.000 0.787 73 A HN 0.306 nan 8.150 nan 0.000 0.465 74 D N -0.667 119.677 120.400 -0.094 0.000 2.084 74 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 74 D C 1.931 178.218 176.300 -0.022 0.000 0.985 74 D CA 2.004 55.969 54.000 -0.057 0.000 0.826 74 D CB -0.093 40.674 40.800 -0.055 0.000 0.978 74 D HN 0.377 nan 8.370 nan 0.000 0.456 75 T N -0.173 114.390 114.554 0.014 0.000 3.039 75 T HA 0.205 4.555 4.350 -0.000 0.000 0.250 75 T C 0.936 175.644 174.700 0.012 0.000 1.052 75 T CA 0.012 62.129 62.100 0.028 0.000 1.125 75 T CB 0.545 69.449 68.868 0.061 0.000 0.908 75 T HN -0.039 nan 8.240 nan 0.000 0.473 76 L N 1.045 122.285 121.223 0.028 0.000 2.360 76 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 76 L C -0.082 176.794 176.870 0.010 0.000 1.057 76 L CA -1.042 53.805 54.840 0.011 0.000 0.803 76 L CB 1.183 43.320 42.059 0.130 0.000 1.207 76 L HN 0.093 nan 8.230 nan 0.000 0.445 77 A N 1.214 123.887 122.820 -0.245 0.000 2.469 77 A HA 0.937 5.257 4.320 -0.000 0.000 0.299 77 A C -1.022 176.282 177.584 -0.466 0.000 1.098 77 A CA -0.463 51.400 52.037 -0.290 0.000 0.737 77 A CB 1.803 20.520 19.000 -0.470 0.000 1.312 77 A HN 0.748 nan 8.150 nan 0.000 0.414 78 A N 0.450 123.098 122.820 -0.287 0.000 2.354 78 A HA 0.732 5.052 4.320 -0.000 0.000 0.321 78 A C -0.396 177.406 177.584 0.363 0.000 1.125 78 A CA -0.621 51.325 52.037 -0.151 0.000 0.799 78 A CB 0.592 19.257 19.000 -0.558 0.000 1.293 78 A HN 0.863 nan 8.150 nan 0.000 0.452 79 L N 2.093 123.578 121.223 0.436 0.000 2.461 79 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 79 L C -0.942 176.159 176.870 0.385 0.000 1.197 79 L CA -1.159 53.937 54.840 0.428 0.000 0.836 79 L CB 0.787 43.061 42.059 0.358 0.000 1.105 79 L HN 0.653 nan 8.230 nan 0.000 0.477 80 P HA -0.097 nan 4.420 nan 0.000 0.222 80 P C 0.171 177.466 177.300 -0.009 0.000 1.153 80 P CA 0.956 64.115 63.100 0.098 0.000 0.798 80 P CB 0.206 31.969 31.700 0.105 0.000 0.796 81 D N -1.196 119.239 120.400 0.057 0.000 2.772 81 D HA 0.168 4.808 4.640 -0.000 0.000 0.272 81 D C -0.787 175.298 176.300 -0.359 0.000 1.314 81 D CA -0.673 53.258 54.000 -0.114 0.000 0.835 81 D CB -0.773 39.935 40.800 -0.154 0.000 1.080 81 D HN 0.047 nan 8.370 nan 0.000 0.482 82 F N 1.039 120.956 119.950 -0.055 0.000 2.557 82 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 82 F C 0.030 175.931 175.800 0.167 0.000 1.141 82 F CA -0.433 57.526 58.000 -0.068 0.000 0.922 82 F CB 2.326 41.185 39.000 -0.235 0.000 1.194 82 F HN 0.022 nan 8.300 nan 0.000 0.443 83 S N 1.207 117.131 115.700 0.373 0.000 2.643 83 S HA 0.839 5.309 4.470 -0.000 0.000 0.270 83 S C -2.008 172.838 174.600 0.410 0.000 1.166 83 S CA -0.881 57.541 58.200 0.371 0.000 0.815 83 S CB 1.910 65.211 63.200 0.169 0.000 1.139 83 S HN 0.314 nan 8.310 nan 0.000 0.472 84 V N 1.118 121.200 119.914 0.281 0.000 2.385 84 V HA 0.826 4.946 4.120 -0.000 0.000 0.277 84 V C 0.175 176.418 176.094 0.250 0.000 1.012 84 V CA 0.324 62.750 62.300 0.210 0.000 0.832 84 V CB 0.190 32.081 31.823 0.112 0.000 1.028 84 V HN 1.322 nan 8.190 nan 0.000 0.436 85 A N 4.204 127.149 122.820 0.208 0.000 2.530 85 A HA 1.058 5.378 4.320 -0.000 0.000 0.288 85 A C -0.761 176.879 177.584 0.095 0.000 1.172 85 A CA -0.389 51.754 52.037 0.178 0.000 0.733 85 A CB 2.553 21.577 19.000 0.039 0.000 1.320 85 A HN 1.613 nan 8.150 nan 0.000 0.419 86 V N -2.403 117.534 119.914 0.039 0.000 3.216 86 V HA 0.838 4.958 4.120 -0.000 0.000 0.302 86 V C -1.864 174.206 176.094 -0.040 0.000 1.286 86 V CA -0.764 61.464 62.300 -0.121 0.000 1.048 86 V CB 1.635 33.310 31.823 -0.247 0.000 1.081 86 V HN 1.567 nan 8.190 nan 0.000 0.442 87 L N 3.113 124.268 121.223 -0.114 0.000 2.377 87 L HA 0.993 5.333 4.340 -0.000 0.000 0.270 87 L C 0.343 177.092 176.870 -0.202 0.000 0.991 87 L CA 1.481 56.268 54.840 -0.087 0.000 0.851 87 L CB 0.614 42.603 42.059 -0.118 0.000 1.218 87 L HN 2.105 nan 8.230 nan 0.000 0.420 88 G N 4.868 113.569 108.800 -0.165 0.000 2.475 88 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.223 88 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.223 88 G C -2.935 171.871 174.900 -0.157 0.000 1.201 88 G CA -0.354 44.602 45.100 -0.239 0.000 0.962 88 G HN 0.637 nan 8.290 nan 0.000 0.586 89 P HA 0.366 nan 4.420 nan 0.000 0.272 89 P C 0.523 177.499 177.300 -0.540 0.000 1.223 89 P CA 0.668 63.486 63.100 -0.470 0.000 0.784 89 P CB 1.850 33.098 31.700 -0.753 0.000 0.923 90 V N 2.678 122.283 119.914 -0.515 0.000 3.455 90 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 90 V C 0.647 176.657 176.094 -0.140 0.000 1.230 90 V CA 0.595 62.675 62.300 -0.366 0.000 1.105 90 V CB -1.056 30.616 31.823 -0.251 0.000 0.850 90 V HN 0.565 nan 8.190 nan 0.000 0.461 91 Y N 0.373 120.511 120.300 -0.270 0.000 4.543 91 Y HA -0.275 4.275 4.550 -0.000 0.000 0.303 91 Y C 1.515 177.261 175.900 -0.256 0.000 1.054 91 Y CA 1.151 58.994 58.100 -0.428 0.000 1.902 91 Y CB -2.178 35.979 38.460 -0.504 0.000 1.052 91 Y HN 0.521 nan 8.280 nan 0.000 0.448 92 S N -1.273 114.450 115.700 0.039 0.000 2.651 92 S HA 0.608 5.078 4.470 -0.000 0.000 0.246 92 S C -0.306 174.237 174.600 -0.094 0.000 1.039 92 S CA 0.228 58.441 58.200 0.022 0.000 1.013 92 S CB 0.682 63.973 63.200 0.151 0.000 0.861 92 S HN 0.138 nan 8.310 nan 0.000 0.485 93 V N 2.192 122.010 119.914 -0.160 0.000 2.670 93 V HA 0.387 4.507 4.120 -0.000 0.000 0.258 93 V C -1.118 174.888 176.094 -0.147 0.000 0.906 93 V CA -0.703 61.488 62.300 -0.181 0.000 0.887 93 V CB 0.318 31.952 31.823 -0.315 0.000 1.059 93 V HN 0.496 nan 8.190 nan 0.000 0.484 94 N N 2.732 121.365 118.700 -0.111 0.000 2.370 94 N HA 0.749 5.489 4.740 -0.000 0.000 0.303 94 N C -1.128 174.276 175.510 -0.177 0.000 1.103 94 N CA -0.808 52.101 53.050 -0.235 0.000 0.848 94 N CB 2.756 40.947 38.487 -0.494 0.000 1.235 94 N HN 0.394 nan 8.380 nan 0.000 0.496 95 L N 2.651 123.761 121.223 -0.188 0.000 2.295 95 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 95 L C -1.683 175.231 176.870 0.074 0.000 1.018 95 L CA -0.430 54.402 54.840 -0.013 0.000 0.841 95 L CB -0.259 41.777 42.059 -0.039 0.000 1.218 95 L HN 0.437 nan 8.230 nan 0.000 0.424 96 F N 5.337 125.413 119.950 0.211 0.000 2.410 96 F HA 0.532 5.059 4.527 -0.000 0.000 0.348 96 F C 0.602 176.589 175.800 0.311 0.000 1.106 96 F CA -0.050 58.091 58.000 0.234 0.000 1.163 96 F CB 0.660 39.737 39.000 0.129 0.000 1.129 96 F HN 0.584 nan 8.300 nan 0.000 0.516 97 H N -0.999 118.201 119.070 0.218 0.000 3.037 97 H HA 0.323 4.879 4.556 -0.000 0.000 0.355 97 H C -0.394 175.009 175.328 0.126 0.000 1.263 97 H CA -1.010 55.129 56.048 0.151 0.000 1.129 97 H CB 1.043 30.867 29.762 0.104 0.000 1.861 97 H HN 0.500 nan 8.280 nan 0.000 0.546 98 T N -1.788 112.860 114.554 0.158 0.000 3.054 98 T HA 0.288 4.638 4.350 -0.000 0.000 0.255 98 T C 0.792 175.542 174.700 0.083 0.000 1.035 98 T CA 0.398 62.543 62.100 0.075 0.000 0.941 98 T CB -1.069 67.847 68.868 0.080 0.000 1.026 98 T HN 0.821 nan 8.240 nan 0.000 0.533 99 C N -0.601 118.790 119.300 0.151 0.000 3.080 99 C HA 0.830 5.290 4.460 -0.000 0.000 0.307 99 C C -3.119 172.002 174.990 0.219 0.000 1.311 99 C CA -2.818 56.282 59.018 0.137 0.000 1.533 99 C CB 1.080 28.885 27.740 0.108 0.000 1.970 99 C HN 0.012 nan 8.230 nan 0.000 0.467 100 P HA 0.139 nan 4.420 nan 0.000 0.266 100 P C 1.082 178.452 177.300 0.117 0.000 1.195 100 P CA 0.134 63.325 63.100 0.152 0.000 0.768 100 P CB 0.412 32.163 31.700 0.085 0.000 0.838 101 L N 4.667 125.930 121.223 0.066 0.000 2.021 101 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 101 L C -0.592 176.264 176.870 -0.023 0.000 1.074 101 L CA 2.122 56.924 54.840 -0.064 0.000 0.760 101 L CB -2.022 39.973 42.059 -0.106 0.000 0.889 101 L HN 0.465 nan 8.230 nan 0.000 0.433 102 P HA -0.137 nan 4.420 nan 0.000 0.231 102 P C 0.744 178.053 177.300 0.015 0.000 1.158 102 P CA 1.187 64.291 63.100 0.006 0.000 0.763 102 P CB 0.052 31.758 31.700 0.011 0.000 0.805 103 E N -1.526 118.689 120.200 0.026 0.000 2.498 103 E HA 0.084 4.434 4.350 -0.000 0.000 0.203 103 E C -0.159 176.465 176.600 0.039 0.000 1.013 103 E CA -0.399 56.021 56.400 0.034 0.000 0.927 103 E CB 0.076 29.802 29.700 0.043 0.000 1.012 103 E HN 0.048 nan 8.360 nan 0.000 0.482 104 L N 1.480 122.722 121.223 0.033 0.000 2.540 104 L HA 0.010 4.350 4.340 -0.000 0.000 0.276 104 L C 1.352 178.247 176.870 0.043 0.000 1.212 104 L CA 1.102 55.968 54.840 0.044 0.000 0.893 104 L CB 0.156 42.228 42.059 0.021 0.000 1.138 104 L HN 0.132 nan 8.230 nan 0.000 0.491 105 R N 2.994 123.526 120.500 0.053 0.000 2.167 105 R HA 0.196 4.536 4.340 -0.000 0.000 0.201 105 R C -0.125 176.210 176.300 0.058 0.000 1.024 105 R CA 0.211 56.336 56.100 0.043 0.000 1.053 105 R CB 0.440 30.758 30.300 0.029 0.000 0.987 105 R HN 0.597 nan 8.270 nan 0.000 0.493 106 R N 0.165 120.720 120.500 0.092 0.000 2.535 106 R HA 0.434 4.774 4.340 -0.000 0.000 0.274 106 R C -1.518 174.934 176.300 0.254 0.000 1.090 106 R CA -0.633 55.556 56.100 0.148 0.000 0.930 106 R CB 1.718 32.087 30.300 0.114 0.000 1.223 106 R HN -0.207 nan 8.270 nan 0.000 0.441 107 V N 1.853 121.893 119.914 0.210 0.000 2.513 107 V HA 0.689 4.809 4.120 -0.000 0.000 0.299 107 V C 0.083 176.201 176.094 0.040 0.000 1.035 107 V CA -0.720 61.667 62.300 0.144 0.000 0.889 107 V CB 1.725 33.590 31.823 0.069 0.000 0.988 107 V HN 0.961 nan 8.190 nan 0.000 0.440 108 A N 5.666 128.340 122.820 -0.243 0.000 2.306 108 A HA 0.843 5.163 4.320 -0.000 0.000 0.314 108 A C -0.706 176.749 177.584 -0.215 0.000 1.164 108 A CA -0.497 51.234 52.037 -0.510 0.000 0.822 108 A CB 0.516 18.751 19.000 -1.274 0.000 1.130 108 A HN 0.794 nan 8.150 nan 0.000 0.496 109 L N 2.228 123.368 121.223 -0.138 0.000 2.287 109 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 109 L C 1.313 178.146 176.870 -0.061 0.000 1.022 109 L CA -0.428 54.377 54.840 -0.058 0.000 0.814 109 L CB 1.643 43.693 42.059 -0.016 0.000 1.217 109 L HN 0.943 nan 8.230 nan 0.000 0.420 110 T N 0.295 114.825 114.554 -0.040 0.000 2.937 110 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 110 T C 0.953 175.652 174.700 -0.002 0.000 1.051 110 T CA 0.893 62.976 62.100 -0.029 0.000 1.141 110 T CB 0.318 69.175 68.868 -0.019 0.000 0.879 110 T HN 0.535 nan 8.240 nan 0.000 0.459 111 S N -0.303 115.404 115.700 0.012 0.000 2.801 111 S HA 0.474 4.944 4.470 -0.000 0.000 0.312 111 S C -0.900 173.716 174.600 0.027 0.000 1.112 111 S CA -0.680 57.535 58.200 0.025 0.000 0.943 111 S CB 1.487 64.709 63.200 0.038 0.000 1.269 111 S HN 0.249 nan 8.310 nan 0.000 0.558 112 Q N 2.412 122.233 119.800 0.036 0.000 2.788 112 Q HA 0.278 4.618 4.340 -0.000 0.000 0.278 112 Q C -1.221 174.806 176.000 0.045 0.000 1.126 112 Q CA -0.251 55.574 55.803 0.037 0.000 1.017 112 Q CB 0.450 29.210 28.738 0.037 0.000 1.219 112 Q HN 0.604 nan 8.270 nan 0.000 0.503 113 S N 0.383 116.107 115.700 0.041 0.000 2.566 113 S HA 0.764 5.234 4.470 -0.000 0.000 0.324 113 S C 0.099 174.729 174.600 0.050 0.000 1.081 113 S CA -0.438 57.788 58.200 0.043 0.000 1.105 113 S CB 1.487 64.702 63.200 0.025 0.000 0.981 113 S HN 0.469 nan 8.310 nan 0.000 0.464 117 V N 2.193 122.136 119.914 0.049 0.000 2.407 117 V HA 0.218 4.338 4.120 -0.000 0.000 0.248 117 V C 2.683 178.828 176.094 0.086 0.000 1.055 117 V CA 2.061 64.394 62.300 0.056 0.000 1.049 117 V CB -1.844 30.010 31.823 0.052 0.000 0.662 117 V HN 0.858 nan 8.190 nan 0.000 0.455 118 A N 0.822 123.719 122.820 0.127 0.000 1.902 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 118 A C 2.199 179.942 177.584 0.266 0.000 1.181 118 A CA 2.199 54.356 52.037 0.201 0.000 0.623 118 A CB -0.756 18.429 19.000 0.307 0.000 0.818 118 A HN 0.655 nan 8.150 nan 0.000 0.443 119 L N -0.789 120.560 121.223 0.210 0.000 2.093 119 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 119 L C 2.194 179.124 176.870 0.100 0.000 1.085 119 L CA 1.994 56.912 54.840 0.131 0.000 0.755 119 L CB -0.668 41.250 42.059 -0.235 0.000 0.904 119 L HN 0.342 nan 8.230 nan 0.000 0.435 120 L N -0.487 120.771 121.223 0.059 0.000 2.046 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 120 L C 2.453 179.362 176.870 0.065 0.000 1.077 120 L CA 1.695 56.561 54.840 0.043 0.000 0.747 120 L CB -0.804 41.270 42.059 0.025 0.000 0.896 120 L HN 0.288 nan 8.230 nan 0.000 0.432 121 E N -0.476 119.772 120.200 0.079 0.000 2.077 121 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 121 E C 2.304 178.955 176.600 0.086 0.000 0.989 121 E CA 1.575 58.017 56.400 0.071 0.000 0.800 121 E CB -0.443 29.297 29.700 0.066 0.000 0.746 121 E HN 0.429 nan 8.360 nan 0.000 0.452 122 V N 1.456 121.450 119.914 0.133 0.000 2.343 122 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 122 V C 2.508 178.695 176.094 0.154 0.000 1.051 122 V CA 1.425 63.823 62.300 0.164 0.000 1.036 122 V CB -0.468 31.527 31.823 0.286 0.000 0.654 122 V HN 0.204 nan 8.190 nan 0.000 0.451 123 L N -1.039 120.275 121.223 0.151 0.000 2.156 123 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 123 L C 2.329 179.232 176.870 0.055 0.000 1.095 123 L CA 1.139 56.044 54.840 0.109 0.000 0.770 123 L CB -0.467 41.648 42.059 0.094 0.000 0.914 123 L HN 0.290 nan 8.230 nan 0.000 0.439 124 L N -0.454 120.797 121.223 0.047 0.000 2.027 124 L HA -0.184 4.156 4.340 -0.000 0.000 0.206 124 L C 2.823 179.709 176.870 0.026 0.000 1.074 124 L CA 1.188 56.044 54.840 0.026 0.000 0.745 124 L CB -0.477 41.597 42.059 0.025 0.000 0.898 124 L HN 0.225 nan 8.230 nan 0.000 0.433 125 R N -0.329 120.192 120.500 0.035 0.000 2.105 125 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 125 R C 2.399 178.712 176.300 0.021 0.000 1.135 125 R CA 1.270 57.386 56.100 0.028 0.000 0.967 125 R CB 0.015 30.334 30.300 0.032 0.000 0.861 125 R HN 0.357 nan 8.270 nan 0.000 0.442 126 Q N 0.560 120.377 119.800 0.028 0.000 2.079 126 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 126 Q C 1.605 177.605 176.000 -0.000 0.000 0.974 126 Q CA 1.524 57.335 55.803 0.013 0.000 0.840 126 Q CB 0.009 28.757 28.738 0.016 0.000 0.898 126 Q HN 0.366 nan 8.270 nan 0.000 0.430 127 K N -0.584 119.817 120.400 0.002 0.000 2.525 127 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 127 K C 0.878 177.476 176.600 -0.003 0.000 1.029 127 K CA 0.490 56.774 56.287 -0.006 0.000 1.029 127 K CB 0.160 32.656 32.500 -0.008 0.000 0.814 127 K HN 0.380 nan 8.250 nan 0.000 0.503 128 G N 1.437 110.238 108.800 0.002 0.000 2.148 128 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 128 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 128 G C 0.091 174.994 174.900 0.005 0.000 0.981 128 G CA 0.051 45.153 45.100 0.003 0.000 0.670 128 G HN 0.161 nan 8.290 nan 0.000 0.528 129 L N 0.241 121.468 121.223 0.006 0.000 2.439 129 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 129 L C 1.068 177.945 176.870 0.012 0.000 1.129 129 L CA 0.167 55.011 54.840 0.007 0.000 0.803 129 L CB 1.627 43.686 42.059 0.001 0.000 1.161 129 L HN 0.475 nan 8.230 nan 0.000 0.462 130 S N -1.199 114.509 115.700 0.014 0.000 2.589 130 S HA 0.234 4.704 4.470 -0.000 0.000 0.210 130 S C -2.135 172.479 174.600 0.024 0.000 0.803 130 S CA -0.925 57.286 58.200 0.019 0.000 1.061 130 S CB -0.487 62.723 63.200 0.017 0.000 1.637 130 S HN 0.465 nan 8.310 nan 0.000 0.462 131 P HA 0.246 nan 4.420 nan 0.000 0.270 131 P C -0.069 177.258 177.300 0.046 0.000 1.227 131 P CA -0.199 62.923 63.100 0.037 0.000 0.788 131 P CB 0.615 32.339 31.700 0.041 0.000 0.926 132 V N 1.806 121.754 119.914 0.058 0.000 2.555 132 V HA 0.032 4.152 4.120 -0.000 0.000 0.286 132 V C 0.612 176.760 176.094 0.089 0.000 1.044 132 V CA -0.031 62.309 62.300 0.066 0.000 1.026 132 V CB 0.406 32.269 31.823 0.066 0.000 0.981 132 V HN 0.322 nan 8.190 nan 0.000 0.480 133 L N 5.658 126.926 121.223 0.075 0.000 2.317 133 L HA 0.635 4.974 4.340 -0.000 0.000 0.281 133 L C -0.001 176.917 176.870 0.081 0.000 1.024 133 L CA -0.071 54.813 54.840 0.073 0.000 0.810 133 L CB 1.594 43.682 42.059 0.049 0.000 1.240 133 L HN 0.899 nan 8.230 nan 0.000 0.427 134 E N 2.412 122.664 120.200 0.088 0.000 2.352 134 E HA 0.509 4.859 4.350 -0.000 0.000 0.280 134 E C -1.106 175.519 176.600 0.041 0.000 0.930 134 E CA -1.134 55.320 56.400 0.090 0.000 0.765 134 E CB 1.500 31.293 29.700 0.156 0.000 1.219 134 E HN 0.195 nan 8.360 nan 0.000 0.434 135 R N 1.011 121.534 120.500 0.038 0.000 2.442 135 R HA 0.604 4.944 4.340 -0.000 0.000 0.291 135 R C -0.571 175.741 176.300 0.020 0.000 1.069 135 R CA 0.133 56.241 56.100 0.014 0.000 1.022 135 R CB 1.117 31.431 30.300 0.024 0.000 0.976 135 R HN 0.688 nan 8.270 nan 0.000 0.443 136 A N 2.248 125.052 122.820 -0.027 0.000 2.594 136 A HA 0.530 4.850 4.320 -0.000 0.000 0.291 136 A C -1.274 176.295 177.584 -0.024 0.000 1.105 136 A CA -0.651 51.381 52.037 -0.009 0.000 0.694 136 A CB 1.980 20.935 19.000 -0.074 0.000 1.291 136 A HN 0.492 nan 8.150 nan 0.000 0.410 137 E N -0.670 119.534 120.200 0.005 0.000 2.212 137 E HA 0.722 5.071 4.350 -0.000 0.000 0.268 137 E C 0.096 176.696 176.600 -0.000 0.000 0.902 137 E CA 0.641 57.041 56.400 0.001 0.000 0.779 137 E CB 1.790 31.498 29.700 0.015 0.000 1.172 137 E HN 1.913 nan 8.360 nan 0.000 0.409 138 G N 1.133 109.926 108.800 -0.011 0.000 2.346 138 G HA2 0.171 4.131 3.960 -0.000 0.000 0.294 138 G HA3 0.171 4.131 3.960 -0.000 0.000 0.294 138 G C -0.488 174.391 174.900 -0.034 0.000 1.294 138 G CA -0.252 44.840 45.100 -0.013 0.000 0.962 138 G HN 0.800 nan 8.290 nan 0.000 0.508 139 T N -1.858 112.669 114.554 -0.045 0.000 2.897 139 T HA 0.729 5.079 4.350 -0.000 0.000 0.278 139 T C 1.805 176.433 174.700 -0.121 0.000 0.981 139 T CA 0.770 62.820 62.100 -0.083 0.000 0.973 139 T CB 1.499 70.317 68.868 -0.083 0.000 1.092 139 T HN 2.098 nan 8.240 nan 0.000 0.543 140 A N 0.390 123.073 122.820 -0.229 0.000 1.902 140 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 140 A C 2.310 179.794 177.584 -0.167 0.000 1.181 140 A CA 1.245 53.113 52.037 -0.282 0.000 0.623 140 A CB -0.924 17.610 19.000 -0.777 0.000 0.818 140 A HN 0.910 nan 8.150 nan 0.000 0.443 141 E N 0.504 120.601 120.200 -0.172 0.000 2.038 141 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 141 E C 2.518 179.100 176.600 -0.031 0.000 1.000 141 E CA 1.823 58.171 56.400 -0.087 0.000 0.803 141 E CB -0.549 29.102 29.700 -0.083 0.000 0.750 141 E HN 0.782 nan 8.360 nan 0.000 0.448 142 S N 0.874 116.557 115.700 -0.027 0.000 2.383 142 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 142 S C 2.263 176.891 174.600 0.047 0.000 1.026 142 S CA 0.630 58.834 58.200 0.007 0.000 0.981 142 S CB -0.545 62.657 63.200 0.003 0.000 0.818 142 S HN 0.142 nan 8.310 nan 0.000 0.472 143 L N 0.092 121.342 121.223 0.046 0.000 2.156 143 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 143 L C 2.358 179.362 176.870 0.223 0.000 1.095 143 L CA 0.470 55.393 54.840 0.139 0.000 0.770 143 L CB -0.533 41.524 42.059 -0.003 0.000 0.914 143 L HN 0.284 nan 8.230 nan 0.000 0.439 144 L N -0.009 121.289 121.223 0.125 0.000 2.201 144 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 144 L C 2.602 179.534 176.870 0.104 0.000 1.105 144 L CA 1.759 56.680 54.840 0.135 0.000 0.775 144 L CB -1.130 40.982 42.059 0.088 0.000 0.913 144 L HN 0.155 nan 8.230 nan 0.000 0.440 145 A N -1.123 121.743 122.820 0.077 0.000 1.975 145 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 145 A C 1.959 179.573 177.584 0.049 0.000 1.170 145 A CA 0.846 52.913 52.037 0.051 0.000 0.656 145 A CB -0.475 18.545 19.000 0.033 0.000 0.821 145 A HN 0.281 nan 8.150 nan 0.000 0.449 146 A N -0.737 122.130 122.820 0.078 0.000 2.503 146 A HA 0.455 4.775 4.320 -0.000 0.000 0.263 146 A C 1.341 178.909 177.584 -0.027 0.000 1.360 146 A CA 0.690 52.757 52.037 0.051 0.000 0.969 146 A CB -1.501 17.555 19.000 0.094 0.000 1.000 146 A HN 1.816 nan 8.150 nan 0.000 0.530 147 G N -1.650 107.129 108.800 -0.034 0.000 2.142 147 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.225 147 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.225 147 G C -0.298 174.445 174.900 -0.261 0.000 1.015 147 G CA 0.116 45.132 45.100 -0.139 0.000 0.716 147 G HN 0.494 nan 8.290 nan 0.000 0.508 148 Y N -0.173 120.149 120.300 0.037 0.000 2.393 148 Y HA 0.460 5.010 4.550 -0.000 0.000 0.341 148 Y C 1.074 177.011 175.900 0.062 0.000 0.988 148 Y CA -0.814 57.314 58.100 0.047 0.000 1.078 148 Y CB 1.631 40.121 38.460 0.051 0.000 1.203 148 Y HN 0.044 nan 8.280 nan 0.000 0.453 149 D N 1.604 122.139 120.400 0.225 0.000 2.249 149 D HA 0.105 4.745 4.640 -0.000 0.000 0.205 149 D C 0.642 177.077 176.300 0.224 0.000 0.962 149 D CA 0.807 54.914 54.000 0.179 0.000 0.860 149 D CB 0.504 41.384 40.800 0.134 0.000 0.955 149 D HN 0.696 nan 8.370 nan 0.000 0.505 150 G N -0.459 108.482 108.800 0.235 0.000 2.696 150 G HA2 0.517 4.477 3.960 -0.000 0.000 0.295 150 G HA3 0.517 4.477 3.960 -0.000 0.000 0.295 150 G C -1.502 173.490 174.900 0.154 0.000 1.398 150 G CA -0.403 44.827 45.100 0.217 0.000 0.920 150 G HN -0.073 nan 8.290 nan 0.000 0.492 151 V N 1.138 121.159 119.914 0.179 0.000 2.577 151 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 151 V C -0.762 175.456 176.094 0.206 0.000 1.042 151 V CA -0.796 61.564 62.300 0.101 0.000 0.872 151 V CB 1.621 33.477 31.823 0.055 0.000 0.998 151 V HN 0.764 nan 8.190 nan 0.000 0.423 152 L N 6.072 127.358 121.223 0.106 0.000 2.289 152 L HA 0.701 5.041 4.340 -0.000 0.000 0.285 152 L C -0.056 176.893 176.870 0.132 0.000 1.049 152 L CA 0.316 55.226 54.840 0.116 0.000 0.804 152 L CB 0.741 42.827 42.059 0.045 0.000 1.195 152 L HN 0.637 nan 8.230 nan 0.000 0.428 153 R N 6.225 126.843 120.500 0.196 0.000 2.744 153 R HA 0.709 5.049 4.340 -0.000 0.000 0.279 153 R C -1.015 175.351 176.300 0.110 0.000 0.977 153 R CA -0.825 55.383 56.100 0.179 0.000 0.906 153 R CB 2.254 32.738 30.300 0.307 0.000 1.197 153 R HN 0.799 nan 8.270 nan 0.000 0.463 154 I N -2.674 117.934 120.570 0.064 0.000 3.239 154 I HA 0.805 4.975 4.170 -0.000 0.000 0.314 154 I C 0.519 176.651 176.117 0.025 0.000 1.126 154 I CA -0.677 60.624 61.300 0.002 0.000 0.973 154 I CB 1.971 39.940 38.000 -0.051 0.000 1.252 154 I HN 0.731 nan 8.210 nan 0.000 0.463 155 G N 1.990 110.783 108.800 -0.013 0.000 2.598 155 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.269 155 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.269 155 G C 0.176 175.112 174.900 0.060 0.000 1.289 155 G CA 0.709 45.833 45.100 0.040 0.000 0.926 155 G HN 0.865 nan 8.290 nan 0.000 0.567 156 D N 0.300 120.748 120.400 0.081 0.000 2.149 156 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 156 D C 2.004 178.347 176.300 0.072 0.000 0.990 156 D CA 1.636 55.669 54.000 0.055 0.000 0.839 156 D CB -0.282 40.563 40.800 0.076 0.000 0.948 156 D HN 0.439 nan 8.370 nan 0.000 0.460 157 D N 0.416 120.867 120.400 0.084 0.000 2.097 157 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 157 D C 2.067 178.450 176.300 0.138 0.000 0.989 157 D CA 1.311 55.364 54.000 0.089 0.000 0.827 157 D CB -0.311 40.530 40.800 0.068 0.000 0.966 157 D HN 0.147 nan 8.370 nan 0.000 0.456 158 A N 0.660 123.578 122.820 0.164 0.000 1.933 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 158 A C 2.148 179.925 177.584 0.322 0.000 1.175 158 A CA 0.979 53.184 52.037 0.281 0.000 0.628 158 A CB -0.647 18.469 19.000 0.193 0.000 0.814 158 A HN 0.230 nan 8.150 nan 0.000 0.444 159 L N -0.068 121.264 121.223 0.181 0.000 2.005 159 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 159 L C 2.506 179.590 176.870 0.357 0.000 1.072 159 L CA 1.938 56.885 54.840 0.178 0.000 0.744 159 L CB -0.629 41.366 42.059 -0.107 0.000 0.895 159 L HN 0.350 nan 8.230 nan 0.000 0.433 160 R N -0.355 120.287 120.500 0.238 0.000 2.080 160 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 160 R C 2.123 178.592 176.300 0.281 0.000 1.137 160 R CA 1.850 58.096 56.100 0.243 0.000 0.943 160 R CB -0.575 29.811 30.300 0.144 0.000 0.846 160 R HN 0.531 nan 8.270 nan 0.000 0.431 161 E N -0.240 120.111 120.200 0.252 0.000 2.118 161 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 161 E C 1.715 178.558 176.600 0.405 0.000 0.992 161 E CA 1.281 57.798 56.400 0.195 0.000 0.804 161 E CB -0.199 29.490 29.700 -0.018 0.000 0.741 161 E HN 0.443 nan 8.360 nan 0.000 0.458 162 W N 0.755 122.304 121.300 0.415 0.000 2.355 162 W HA -0.264 4.396 4.660 -0.000 0.000 0.309 162 W C 2.043 178.732 176.519 0.282 0.000 1.206 162 W CA 1.316 58.894 57.345 0.388 0.000 1.284 162 W CB -0.526 29.111 29.460 0.295 0.000 1.145 162 W HN 0.057 nan 8.180 nan 0.000 0.502 163 Y N 1.234 121.554 120.300 0.033 0.000 2.352 163 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 163 Y C 2.372 178.133 175.900 -0.232 0.000 1.136 163 Y CA 1.961 59.841 58.100 -0.366 0.000 1.227 163 Y CB -0.755 37.690 38.460 -0.026 0.000 0.991 163 Y HN 0.007 nan 8.280 nan 0.000 0.545 164 G N -1.051 107.689 108.800 -0.100 0.000 2.403 164 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 164 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 164 G C 1.652 176.439 174.900 -0.188 0.000 1.154 164 G CA 1.063 46.073 45.100 -0.151 0.000 0.784 164 G HN 0.317 nan 8.290 nan 0.000 0.538 165 V N 0.756 120.597 119.914 -0.123 0.000 2.239 165 V HA -0.017 4.103 4.120 -0.000 0.000 0.242 165 V C 1.633 177.604 176.094 -0.205 0.000 1.038 165 V CA 1.402 63.649 62.300 -0.088 0.000 1.002 165 V CB -0.420 31.454 31.823 0.085 0.000 0.641 165 V HN 0.308 nan 8.190 nan 0.000 0.449 166 V N -1.099 118.601 119.914 -0.355 0.000 2.716 166 V HA 0.930 5.050 4.120 -0.000 0.000 0.304 166 V C 0.119 175.866 176.094 -0.579 0.000 1.053 166 V CA -0.017 62.039 62.300 -0.406 0.000 0.984 166 V CB 0.339 31.904 31.823 -0.429 0.000 1.021 166 V HN 0.965 nan 8.190 nan 0.000 0.467 167 G N 3.588 112.121 108.800 -0.445 0.000 2.434 167 G HA2 0.076 4.036 3.960 -0.000 0.000 0.671 167 G HA3 0.076 4.036 3.960 -0.000 0.000 0.671 167 G C -2.833 171.824 174.900 -0.405 0.000 1.280 167 G CA -0.363 44.424 45.100 -0.521 0.000 0.975 167 G HN 0.994 nan 8.290 nan 0.000 0.510 168 P HA 0.612 nan 4.420 nan 0.000 0.275 168 P C 0.234 177.485 177.300 -0.081 0.000 1.270 168 P CA -0.629 62.279 63.100 -0.321 0.000 0.791 168 P CB 0.325 31.957 31.700 -0.113 0.000 1.089 169 L N -0.618 120.684 121.223 0.132 0.000 2.387 169 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 169 L C 0.607 177.511 176.870 0.057 0.000 1.059 169 L CA -0.222 54.682 54.840 0.106 0.000 0.801 169 L CB 1.300 43.455 42.059 0.160 0.000 1.223 169 L HN 0.544 nan 8.230 nan 0.000 0.456 170 T N -2.737 111.834 114.554 0.028 0.000 2.883 170 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 170 T C -2.243 172.462 174.700 0.009 0.000 1.117 170 T CA -1.713 60.396 62.100 0.014 0.000 1.006 170 T CB 1.689 70.557 68.868 0.000 0.000 1.191 170 T HN 0.225 nan 8.240 nan 0.000 0.508 171 P HA -0.203 nan 4.420 nan 0.000 0.219 171 P C 0.611 177.907 177.300 -0.006 0.000 1.161 171 P CA 1.791 64.890 63.100 -0.001 0.000 0.909 171 P CB -0.033 31.666 31.700 -0.002 0.000 0.793 172 E N -1.631 118.565 120.200 -0.006 0.000 4.126 172 E HA 0.293 4.643 4.350 -0.000 0.000 0.314 172 E C 0.779 177.374 176.600 -0.009 0.000 1.438 172 E CA -0.715 55.680 56.400 -0.009 0.000 1.682 172 E CB -0.151 29.544 29.700 -0.008 0.000 1.454 172 E HN -0.070 nan 8.360 nan 0.000 0.810 173 R N -2.119 118.375 120.500 -0.009 0.000 4.005 173 R HA -0.217 4.123 4.340 -0.000 0.000 0.382 173 R C -0.619 175.673 176.300 -0.013 0.000 0.241 173 R CA 1.358 57.453 56.100 -0.008 0.000 1.232 173 R CB -1.539 28.758 30.300 -0.005 0.000 1.072 173 R HN 0.898 nan 8.270 nan 0.000 0.528 177 S N 0.710 116.455 115.700 0.074 0.000 2.602 177 S HA 0.556 5.026 4.470 -0.000 0.000 0.240 177 S C 0.204 174.811 174.600 0.012 0.000 0.992 177 S CA -0.548 57.674 58.200 0.037 0.000 0.971 177 S CB -0.018 63.194 63.200 0.020 0.000 0.855 177 S HN 0.306 nan 8.310 nan 0.000 0.481 178 L N 3.983 125.237 121.223 0.052 0.000 2.439 178 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 178 L C -1.802 175.010 176.870 -0.097 0.000 1.179 178 L CA -1.592 53.257 54.840 0.014 0.000 0.828 178 L CB -0.040 42.084 42.059 0.109 0.000 1.106 178 L HN 0.169 nan 8.230 nan 0.000 0.467 179 P HA 0.083 nan 4.420 nan 0.000 0.273 179 P C -0.495 176.691 177.300 -0.190 0.000 1.250 179 P CA 0.026 63.017 63.100 -0.182 0.000 0.793 179 P CB 0.463 32.109 31.700 -0.091 0.000 1.011 180 H N -2.409 116.713 119.070 0.086 0.000 2.652 180 H HA 0.245 4.801 4.556 -0.000 0.000 0.274 180 H C -0.027 175.330 175.328 0.047 0.000 1.021 180 H CA 0.068 56.181 56.048 0.109 0.000 1.187 180 H CB 0.534 30.355 29.762 0.099 0.000 1.505 180 H HN 0.301 nan 8.280 nan 0.000 0.530 181 T N 0.017 114.624 114.554 0.089 0.000 2.900 181 T HA 0.626 4.976 4.350 -0.000 0.000 0.295 181 T C -0.071 174.624 174.700 -0.008 0.000 1.044 181 T CA -0.707 61.414 62.100 0.035 0.000 0.995 181 T CB 2.130 71.012 68.868 0.023 0.000 1.072 181 T HN 0.338 nan 8.240 nan 0.000 0.473 182 G N 0.812 109.606 108.800 -0.011 0.000 2.760 182 G HA2 0.519 4.479 3.960 -0.000 0.000 0.296 182 G HA3 0.519 4.479 3.960 -0.000 0.000 0.296 182 G C -0.502 174.385 174.900 -0.023 0.000 1.427 182 G CA -0.943 44.135 45.100 -0.037 0.000 1.109 182 G HN 0.680 nan 8.290 nan 0.000 0.553 183 R N 0.605 121.088 120.500 -0.029 0.000 3.416 183 R HA -0.251 4.089 4.340 -0.000 0.000 0.263 183 R C 1.505 177.800 176.300 -0.007 0.000 1.053 183 R CA 1.281 57.369 56.100 -0.020 0.000 0.705 183 R CB -1.479 28.806 30.300 -0.025 0.000 1.124 183 R HN 2.346 nan 8.270 nan 0.000 0.444 184 G N -0.484 108.312 108.800 -0.007 0.000 2.189 184 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 184 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 184 G C 0.252 175.150 174.900 -0.003 0.000 0.975 184 G CA 0.505 45.604 45.100 -0.002 0.000 0.644 184 G HN 0.458 nan 8.290 nan 0.000 0.537 185 I N 1.563 122.136 120.570 0.005 0.000 2.354 185 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 185 I C 0.258 176.366 176.117 -0.014 0.000 0.989 185 I CA -0.592 60.719 61.300 0.018 0.000 1.188 185 I CB 1.828 39.883 38.000 0.091 0.000 1.342 185 I HN -0.038 nan 8.210 nan 0.000 0.457 186 T N 5.760 120.215 114.554 -0.164 0.000 2.837 186 T HA 0.395 4.745 4.350 -0.000 0.000 0.285 186 T C -0.113 174.471 174.700 -0.193 0.000 0.984 186 T CA -0.409 61.550 62.100 -0.236 0.000 1.049 186 T CB 1.610 70.184 68.868 -0.490 0.000 0.947 186 T HN 0.207 nan 8.240 nan 0.000 0.472 187 V N 4.094 124.000 119.914 -0.013 0.000 2.334 187 V HA 0.329 4.449 4.120 -0.000 0.000 0.281 187 V C 0.375 176.471 176.094 0.002 0.000 1.016 187 V CA -0.726 61.533 62.300 -0.068 0.000 0.832 187 V CB 1.252 33.105 31.823 0.050 0.000 0.999 187 V HN 0.940 nan 8.190 nan 0.000 0.439 188 T N 4.005 118.576 114.554 0.029 0.000 2.733 188 T HA 0.177 4.527 4.350 -0.000 0.000 0.294 188 T C -0.149 174.488 174.700 -0.106 0.000 0.956 188 T CA -0.172 61.931 62.100 0.005 0.000 0.987 188 T CB 0.592 69.509 68.868 0.081 0.000 0.920 188 T HN 0.707 nan 8.240 nan 0.000 0.470 189 D N 3.771 124.086 120.400 -0.141 0.000 2.339 189 D HA 0.099 4.739 4.640 -0.000 0.000 0.256 189 D C 1.251 177.477 176.300 -0.123 0.000 1.214 189 D CA -0.273 53.620 54.000 -0.179 0.000 0.877 189 D CB 0.822 41.470 40.800 -0.253 0.000 1.111 189 D HN 0.448 nan 8.370 nan 0.000 0.478 190 L N 3.417 124.573 121.223 -0.112 0.000 2.131 190 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 190 L C 2.395 179.234 176.870 -0.051 0.000 1.092 190 L CA 1.124 55.918 54.840 -0.077 0.000 0.759 190 L CB -0.412 41.589 42.059 -0.097 0.000 0.903 190 L HN 0.445 nan 8.230 nan 0.000 0.435 191 A N -0.394 122.404 122.820 -0.037 0.000 1.969 191 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 191 A C 2.212 179.868 177.584 0.120 0.000 1.169 191 A CA 1.523 53.577 52.037 0.029 0.000 0.635 191 A CB -0.369 18.686 19.000 0.093 0.000 0.810 191 A HN 0.364 nan 8.150 nan 0.000 0.445 192 Q N 0.112 119.928 119.800 0.026 0.000 2.079 192 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 192 Q C 1.846 177.919 176.000 0.122 0.000 0.974 192 Q CA 1.862 57.706 55.803 0.068 0.000 0.840 192 Q CB -0.250 28.458 28.738 -0.049 0.000 0.898 192 Q HN 0.621 nan 8.270 nan 0.000 0.430 193 E N -0.488 119.751 120.200 0.066 0.000 2.077 193 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 193 E C 1.650 178.319 176.600 0.116 0.000 0.989 193 E CA 0.998 57.432 56.400 0.058 0.000 0.800 193 E CB -0.645 29.076 29.700 0.034 0.000 0.746 193 E HN 0.590 nan 8.360 nan 0.000 0.452 194 W N 0.565 121.857 121.300 -0.013 0.000 2.363 194 W HA -0.221 4.439 4.660 -0.000 0.000 0.296 194 W C 1.898 178.451 176.519 0.057 0.000 1.212 194 W CA 0.876 58.241 57.345 0.033 0.000 1.260 194 W CB -0.366 29.131 29.460 0.063 0.000 1.131 194 W HN 0.025 nan 8.180 nan 0.000 0.530 195 F N 2.450 122.443 119.950 0.072 0.000 2.146 195 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 195 F C 2.003 177.719 175.800 -0.140 0.000 1.096 195 F CA 2.257 60.230 58.000 -0.046 0.000 1.275 195 F CB -0.870 38.140 39.000 0.016 0.000 1.008 195 F HN -0.276 nan 8.300 nan 0.000 0.480 196 D N 0.554 120.787 120.400 -0.280 0.000 2.149 196 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 196 D C 2.243 178.301 176.300 -0.403 0.000 0.990 196 D CA 1.487 55.272 54.000 -0.358 0.000 0.839 196 D CB -0.580 40.144 40.800 -0.127 0.000 0.948 196 D HN 0.360 nan 8.370 nan 0.000 0.460 197 L N 0.472 121.479 121.223 -0.360 0.000 2.023 197 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 197 L C 2.282 178.827 176.870 -0.541 0.000 1.073 197 L CA 2.197 56.809 54.840 -0.380 0.000 0.745 197 L CB -0.850 41.020 42.059 -0.316 0.000 0.900 197 L HN 0.126 nan 8.230 nan 0.000 0.435 198 T N -4.414 109.672 114.554 -0.780 0.000 3.014 198 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 198 T C 1.506 175.649 174.700 -0.929 0.000 1.060 198 T CA 0.429 61.998 62.100 -0.884 0.000 1.040 198 T CB -0.005 68.141 68.868 -1.204 0.000 0.971 198 T HN 0.652 nan 8.240 nan 0.000 0.497 199 G N 1.045 109.338 108.800 -0.845 0.000 2.168 199 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.263 199 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.263 199 G C -0.034 174.808 174.900 -0.097 0.000 0.977 199 G CA 0.678 45.310 45.100 -0.779 0.000 0.659 199 G HN 0.830 nan 8.290 nan 0.000 0.533 200 H N -0.197 118.882 119.070 0.015 0.000 2.797 200 H HA 0.522 5.078 4.556 -0.000 0.000 0.362 200 H C -2.433 173.118 175.328 0.372 0.000 1.183 200 H CA -2.553 53.611 56.048 0.193 0.000 1.197 200 H CB 1.931 31.763 29.762 0.117 0.000 1.835 200 H HN 0.119 nan 8.280 nan 0.000 0.567 201 P HA 0.032 nan 4.420 nan 0.000 0.273 201 P C -1.305 176.235 177.300 0.399 0.000 1.250 201 P CA -0.055 63.235 63.100 0.317 0.000 0.793 201 P CB 0.686 32.464 31.700 0.130 0.000 1.011 202 F N -0.174 119.790 119.950 0.023 0.000 2.520 202 F HA 0.416 4.943 4.527 -0.000 0.000 0.322 202 F C -0.524 175.005 175.800 -0.451 0.000 1.103 202 F CA -0.259 57.501 58.000 -0.401 0.000 0.926 202 F CB 1.485 39.979 39.000 -0.843 0.000 1.154 202 F HN 0.030 nan 8.300 nan 0.000 0.453 203 T N 7.324 121.330 114.554 -0.914 0.000 2.753 203 T HA 0.245 4.595 4.350 -0.000 0.000 0.297 203 T C 0.589 175.002 174.700 -0.479 0.000 0.981 203 T CA -0.005 61.823 62.100 -0.453 0.000 0.956 203 T CB 0.337 69.031 68.868 -0.291 0.000 0.936 203 T HN 0.493 nan 8.240 nan 0.000 0.463 204 F N 1.929 121.913 119.950 0.056 0.000 2.387 204 F HA 0.474 5.001 4.527 -0.000 0.000 0.294 204 F C 1.470 177.250 175.800 -0.033 0.000 1.093 204 F CA -0.006 58.034 58.000 0.066 0.000 1.420 204 F CB 0.272 39.297 39.000 0.041 0.000 1.086 204 F HN 0.580 nan 8.300 nan 0.000 0.531 205 A N -0.594 122.307 122.820 0.135 0.000 2.606 205 A HA 0.718 5.038 4.320 -0.000 0.000 0.293 205 A C -0.986 176.615 177.584 0.028 0.000 1.082 205 A CA -0.265 51.787 52.037 0.025 0.000 0.685 205 A CB 1.083 20.037 19.000 -0.077 0.000 1.284 205 A HN 0.065 nan 8.150 nan 0.000 0.408 206 V N -3.437 116.449 119.914 -0.047 0.000 3.084 206 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 206 V C -1.183 174.871 176.094 -0.066 0.000 1.311 206 V CA -1.106 61.220 62.300 0.042 0.000 1.062 206 V CB 1.760 33.529 31.823 -0.091 0.000 1.113 206 V HN 0.937 nan 8.190 nan 0.000 0.468 207 W N 1.083 122.384 121.300 0.001 0.000 2.336 207 W HA 0.814 5.474 4.660 -0.000 0.000 0.315 207 W C -0.110 176.440 176.519 0.051 0.000 1.016 207 W CA -0.094 57.281 57.345 0.050 0.000 1.318 207 W CB 1.798 31.270 29.460 0.019 0.000 1.247 207 W HN 1.056 nan 8.180 nan 0.000 0.414 208 A N 4.843 127.740 122.820 0.129 0.000 2.330 208 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 208 A C -1.661 176.066 177.584 0.239 0.000 1.135 208 A CA -0.387 51.690 52.037 0.067 0.000 0.817 208 A CB 1.624 20.603 19.000 -0.036 0.000 1.269 208 A HN 0.610 nan 8.150 nan 0.000 0.469 209 Y N -1.543 118.821 120.300 0.107 0.000 2.656 209 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 209 Y C -0.494 175.469 175.900 0.104 0.000 1.179 209 Y CA -1.338 56.829 58.100 0.111 0.000 1.050 209 Y CB 0.888 39.455 38.460 0.178 0.000 1.308 209 Y HN 0.632 nan 8.280 nan 0.000 0.456 210 R N 2.125 122.736 120.500 0.185 0.000 2.401 210 R HA 0.189 4.529 4.340 -0.000 0.000 0.299 210 R C 0.596 176.991 176.300 0.159 0.000 1.064 210 R CA -0.345 55.812 56.100 0.095 0.000 1.000 210 R CB 0.853 31.209 30.300 0.093 0.000 0.973 210 R HN 0.823 nan 8.270 nan 0.000 0.438 211 K N 1.535 121.952 120.400 0.028 0.000 2.144 211 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 211 K C 1.040 177.743 176.600 0.173 0.000 1.047 211 K CA 2.095 58.432 56.287 0.084 0.000 0.927 211 K CB -0.020 32.498 32.500 0.031 0.000 0.716 211 K HN 0.658 nan 8.250 nan 0.000 0.454 212 D N -0.846 119.637 120.400 0.138 0.000 2.340 212 D HA -0.060 4.580 4.640 -0.000 0.000 0.220 212 D C 0.010 176.398 176.300 0.147 0.000 1.039 212 D CA 0.295 54.368 54.000 0.122 0.000 0.866 212 D CB -0.089 40.759 40.800 0.080 0.000 0.913 212 D HN -0.025 nan 8.370 nan 0.000 0.523 213 N N 0.465 119.298 118.700 0.222 0.000 2.687 213 N HA 0.260 4.999 4.740 -0.000 0.000 0.275 213 N C -2.924 172.776 175.510 0.316 0.000 1.789 213 N CA -1.569 51.627 53.050 0.243 0.000 0.806 213 N CB 0.878 39.488 38.487 0.205 0.000 1.256 213 N HN -0.159 nan 8.380 nan 0.000 0.500 214 P HA 0.119 nan 4.420 nan 0.000 0.267 214 P C -2.576 174.554 177.300 -0.283 0.000 1.200 214 P CA -0.592 62.437 63.100 -0.118 0.000 0.772 214 P CB 0.136 31.809 31.700 -0.045 0.000 0.855 215 P HA 0.189 nan 4.420 nan 0.000 0.275 215 P C -2.424 174.521 177.300 -0.591 0.000 1.228 215 P CA -1.690 60.932 63.100 -0.797 0.000 0.786 215 P CB -0.446 30.951 31.700 -0.506 0.000 0.927 216 P HA 0.054 nan 4.420 nan 0.000 0.271 216 P C 0.786 177.943 177.300 -0.237 0.000 1.216 216 P CA -0.076 62.813 63.100 -0.352 0.000 0.776 216 P CB 0.609 32.117 31.700 -0.319 0.000 0.881 217 A N 3.905 126.632 122.820 -0.156 0.000 1.986 217 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 217 A C 2.237 179.769 177.584 -0.088 0.000 1.171 217 A CA 2.249 54.222 52.037 -0.105 0.000 0.640 217 A CB -1.428 17.530 19.000 -0.070 0.000 0.811 217 A HN 0.624 nan 8.150 nan 0.000 0.451 218 A N -0.702 122.066 122.820 -0.087 0.000 1.933 218 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 218 A C 2.103 179.650 177.584 -0.061 0.000 1.175 218 A CA 1.714 53.714 52.037 -0.062 0.000 0.628 218 A CB -0.513 18.455 19.000 -0.053 0.000 0.814 218 A HN 0.743 nan 8.150 nan 0.000 0.444 219 L N -0.176 120.993 121.223 -0.090 0.000 2.056 219 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 219 L C 2.196 179.016 176.870 -0.084 0.000 1.078 219 L CA 1.569 56.369 54.840 -0.066 0.000 0.749 219 L CB -0.485 41.525 42.059 -0.082 0.000 0.901 219 L HN 0.397 nan 8.230 nan 0.000 0.433 220 L N -0.938 120.221 121.223 -0.107 0.000 2.093 220 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 220 L C 2.622 179.470 176.870 -0.038 0.000 1.085 220 L CA 1.556 56.339 54.840 -0.096 0.000 0.755 220 L CB -0.637 41.382 42.059 -0.067 0.000 0.904 220 L HN 0.465 nan 8.230 nan 0.000 0.435 221 Q N 0.405 120.186 119.800 -0.032 0.000 2.079 221 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 221 Q C 1.330 177.323 176.000 -0.013 0.000 0.974 221 Q CA 0.936 56.732 55.803 -0.012 0.000 0.840 221 Q CB 0.126 28.855 28.738 -0.016 0.000 0.898 221 Q HN 0.504 nan 8.270 nan 0.000 0.430 225 E N 1.550 121.751 120.200 0.003 0.000 2.047 225 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 225 E C 1.876 178.469 176.600 -0.011 0.000 0.987 225 E CA 1.660 58.059 56.400 -0.002 0.000 0.799 225 E CB -0.146 29.552 29.700 -0.004 0.000 0.752 225 E HN 0.364 nan 8.360 nan 0.000 0.449 226 A N 1.681 124.484 122.820 -0.028 0.000 1.908 226 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 226 A C 2.250 179.798 177.584 -0.060 0.000 1.181 226 A CA 1.992 54.002 52.037 -0.046 0.000 0.627 226 A CB -0.587 18.369 19.000 -0.073 0.000 0.818 226 A HN 0.179 nan 8.150 nan 0.000 0.445 227 R N -0.473 119.980 120.500 -0.079 0.000 2.096 227 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 227 R C 2.378 178.642 176.300 -0.061 0.000 1.127 227 R CA 1.522 57.544 56.100 -0.129 0.000 0.968 227 R CB -0.255 29.928 30.300 -0.195 0.000 0.861 227 R HN 0.545 nan 8.270 nan 0.000 0.440 228 R N -0.062 120.428 120.500 -0.017 0.000 2.073 228 R HA -0.101 4.238 4.340 -0.000 0.000 0.234 228 R C 2.515 178.859 176.300 0.075 0.000 1.134 228 R CA 1.790 57.909 56.100 0.031 0.000 0.952 228 R CB -0.297 30.023 30.300 0.033 0.000 0.850 228 R HN 0.271 nan 8.270 nan 0.000 0.433 229 R N -0.155 120.387 120.500 0.070 0.000 2.080 229 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 229 R C 2.470 178.882 176.300 0.186 0.000 1.137 229 R CA 1.548 57.725 56.100 0.128 0.000 0.943 229 R CB -0.732 29.578 30.300 0.016 0.000 0.846 229 R HN 0.357 nan 8.270 nan 0.000 0.431 230 G N 1.410 110.254 108.800 0.073 0.000 2.459 230 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 230 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 230 G C 1.482 176.450 174.900 0.114 0.000 1.183 230 G CA 0.808 45.950 45.100 0.070 0.000 0.776 230 G HN 0.186 nan 8.290 nan 0.000 0.552 231 I N 1.332 121.951 120.570 0.082 0.000 2.264 231 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 231 I C 2.953 179.145 176.117 0.126 0.000 1.111 231 I CA 1.038 62.413 61.300 0.125 0.000 1.382 231 I CB -0.318 37.749 38.000 0.111 0.000 1.060 231 I HN 0.288 nan 8.210 nan 0.000 0.418 232 G N -0.809 108.057 108.800 0.110 0.000 2.484 232 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 232 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 232 G C 0.279 174.992 174.900 -0.311 0.000 1.130 232 G CA 0.349 45.425 45.100 -0.041 0.000 0.784 232 G HN 0.479 nan 8.290 nan 0.000 0.543 233 H N -0.799 118.309 119.070 0.062 0.000 2.439 233 H HA 0.342 4.898 4.556 -0.000 0.000 0.230 233 H C 0.814 176.187 175.328 0.075 0.000 1.420 233 H CA -0.775 55.307 56.048 0.058 0.000 1.305 233 H CB 0.914 30.701 29.762 0.043 0.000 1.667 233 H HN 0.006 nan 8.280 nan 0.000 0.515 234 L N 0.627 121.940 121.223 0.151 0.000 2.131 234 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 234 L C 2.260 179.216 176.870 0.143 0.000 1.092 234 L CA 1.732 56.670 54.840 0.163 0.000 0.759 234 L CB -0.586 41.585 42.059 0.187 0.000 0.903 234 L HN 0.621 nan 8.230 nan 0.000 0.435 235 A N -1.024 121.862 122.820 0.110 0.000 1.902 235 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 235 A C 2.200 179.846 177.584 0.103 0.000 1.181 235 A CA 1.657 53.748 52.037 0.091 0.000 0.623 235 A CB -0.476 18.561 19.000 0.060 0.000 0.818 235 A HN 0.503 nan 8.150 nan 0.000 0.443 236 E N -0.351 119.921 120.200 0.119 0.000 2.058 236 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 236 E C 2.022 178.691 176.600 0.116 0.000 0.997 236 E CA 1.512 57.975 56.400 0.105 0.000 0.801 236 E CB -0.312 29.454 29.700 0.110 0.000 0.746 236 E HN 0.412 nan 8.360 nan 0.000 0.450 237 V N 0.967 120.973 119.914 0.153 0.000 2.343 237 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 237 V C 2.277 178.531 176.094 0.267 0.000 1.051 237 V CA 1.899 64.324 62.300 0.208 0.000 1.036 237 V CB -0.477 31.457 31.823 0.184 0.000 0.654 237 V HN 0.188 nan 8.190 nan 0.000 0.451 238 S N -0.545 115.275 115.700 0.200 0.000 2.356 238 S HA -0.279 4.191 4.470 -0.000 0.000 0.223 238 S C 2.010 176.702 174.600 0.154 0.000 1.032 238 S CA 1.760 60.075 58.200 0.191 0.000 1.005 238 S CB -0.372 62.920 63.200 0.153 0.000 0.867 238 S HN 0.591 nan 8.310 nan 0.000 0.449 239 Q N 1.965 121.828 119.800 0.106 0.000 2.030 239 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 239 Q C 2.138 178.158 176.000 0.034 0.000 0.986 239 Q CA 1.705 57.546 55.803 0.062 0.000 0.843 239 Q CB -0.408 28.356 28.738 0.044 0.000 0.904 239 Q HN 0.445 nan 8.270 nan 0.000 0.420 240 R N -1.168 119.338 120.500 0.011 0.000 2.103 240 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 240 R C 1.905 178.074 176.300 -0.218 0.000 1.142 240 R CA 1.863 57.894 56.100 -0.116 0.000 0.960 240 R CB -0.260 29.933 30.300 -0.178 0.000 0.858 240 R HN 0.534 nan 8.270 nan 0.000 0.439 241 H N -1.226 117.873 119.070 0.047 0.000 2.525 241 H HA 0.132 4.688 4.556 -0.000 0.000 0.275 241 H C 1.851 177.203 175.328 0.040 0.000 0.984 241 H CA 0.759 56.838 56.048 0.051 0.000 1.264 241 H CB 0.284 30.092 29.762 0.077 0.000 1.432 241 H HN 0.350 nan 8.280 nan 0.000 0.549 242 A N 1.631 124.524 122.820 0.122 0.000 1.858 242 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 242 A C 2.237 179.844 177.584 0.040 0.000 1.190 242 A CA 1.427 53.506 52.037 0.070 0.000 0.617 242 A CB -0.329 18.702 19.000 0.051 0.000 0.827 242 A HN 0.389 nan 8.150 nan 0.000 0.443 243 E N -0.350 119.864 120.200 0.023 0.000 2.085 243 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 243 E C 2.097 178.705 176.600 0.013 0.000 0.994 243 E CA 1.468 57.875 56.400 0.011 0.000 0.801 243 E CB -0.189 29.509 29.700 -0.004 0.000 0.743 243 E HN 0.583 nan 8.360 nan 0.000 0.453 244 K N 0.541 120.947 120.400 0.011 0.000 2.097 244 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 244 K C 1.981 178.606 176.600 0.041 0.000 1.049 244 K CA 0.783 57.081 56.287 0.019 0.000 0.933 244 K CB 0.060 32.568 32.500 0.014 0.000 0.717 244 K HN 0.103 nan 8.250 nan 0.000 0.442 245 L N -0.518 120.738 121.223 0.055 0.000 2.558 245 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 245 L C 0.861 177.758 176.870 0.045 0.000 1.128 245 L CA 0.348 55.220 54.840 0.054 0.000 0.868 245 L CB 0.029 42.121 42.059 0.055 0.000 1.006 245 L HN 0.402 nan 8.230 nan 0.000 0.454 246 G N 1.376 110.199 108.800 0.037 0.000 2.272 246 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 246 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 246 G C -0.226 174.699 174.900 0.041 0.000 1.067 246 G CA 0.103 45.226 45.100 0.039 0.000 0.902 246 G HN 0.252 nan 8.290 nan 0.000 0.500 247 L N 0.144 121.375 121.223 0.014 0.000 2.371 247 L HA 0.567 4.907 4.340 -0.000 0.000 0.262 247 L C -1.883 174.952 176.870 -0.058 0.000 1.006 247 L CA -2.545 52.268 54.840 -0.044 0.000 0.818 247 L CB 2.648 44.657 42.059 -0.083 0.000 1.354 247 L HN -0.049 nan 8.230 nan 0.000 0.415 248 P HA -0.014 nan 4.420 nan 0.000 0.268 248 P C 0.127 177.396 177.300 -0.051 0.000 1.205 248 P CA -0.047 63.011 63.100 -0.069 0.000 0.771 248 P CB 1.078 32.728 31.700 -0.083 0.000 0.858 249 E N 4.099 124.295 120.200 -0.007 0.000 2.097 249 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 249 E C 1.780 178.396 176.600 0.026 0.000 1.000 249 E CA 1.655 58.068 56.400 0.021 0.000 0.804 249 E CB -0.053 29.664 29.700 0.029 0.000 0.740 249 E HN 0.524 nan 8.360 nan 0.000 0.454 250 R N -0.180 120.325 120.500 0.008 0.000 2.120 250 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 250 R C 2.400 178.721 176.300 0.034 0.000 1.123 250 R CA 1.417 57.529 56.100 0.019 0.000 0.975 250 R CB -0.716 29.585 30.300 0.002 0.000 0.866 250 R HN -0.007 nan 8.270 nan 0.000 0.446 251 V N 1.346 121.245 119.914 -0.026 0.000 2.307 251 V HA -0.190 3.929 4.120 -0.000 0.000 0.245 251 V C 2.459 178.583 176.094 0.051 0.000 1.045 251 V CA 1.580 63.860 62.300 -0.033 0.000 1.024 251 V CB -0.135 31.549 31.823 -0.232 0.000 0.651 251 V HN 0.184 nan 8.190 nan 0.000 0.449 252 V N -0.228 119.718 119.914 0.052 0.000 2.407 252 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 252 V C 2.364 178.602 176.094 0.240 0.000 1.055 252 V CA 2.306 64.695 62.300 0.149 0.000 1.049 252 V CB -0.637 31.264 31.823 0.131 0.000 0.662 252 V HN 0.636 nan 8.190 nan 0.000 0.455 253 Q N -0.236 119.674 119.800 0.183 0.000 2.016 253 Q HA -0.285 4.055 4.340 -0.000 0.000 0.200 253 Q C 2.331 178.485 176.000 0.257 0.000 0.978 253 Q CA 2.272 58.195 55.803 0.200 0.000 0.833 253 Q CB -0.225 28.593 28.738 0.132 0.000 0.895 253 Q HN 0.794 nan 8.270 nan 0.000 0.427 254 H N -0.651 118.501 119.070 0.136 0.000 2.353 254 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 254 H C 1.706 177.142 175.328 0.181 0.000 1.090 254 H CA 2.064 58.206 56.048 0.157 0.000 1.327 254 H CB -0.517 29.271 29.762 0.044 0.000 1.383 254 H HN 0.435 nan 8.280 nan 0.000 0.508 255 Y N 0.724 121.003 120.300 -0.036 0.000 2.081 255 Y HA -0.266 4.283 4.550 -0.000 0.000 0.280 255 Y C 2.189 178.172 175.900 0.138 0.000 1.163 255 Y CA 2.160 60.220 58.100 -0.066 0.000 1.135 255 Y CB -0.592 37.878 38.460 0.018 0.000 0.970 255 Y HN 0.251 nan 8.280 nan 0.000 0.498 256 L N -1.058 120.293 121.223 0.213 0.000 2.109 256 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 256 L C 2.538 179.541 176.870 0.223 0.000 1.086 256 L CA 1.210 56.199 54.840 0.248 0.000 0.760 256 L CB -0.886 41.340 42.059 0.278 0.000 0.910 256 L HN 0.543 nan 8.230 nan 0.000 0.437 257 W N 1.739 123.039 121.300 -0.000 0.000 2.425 257 W HA -0.199 4.461 4.660 -0.000 0.000 0.277 257 W C 1.894 178.317 176.519 -0.160 0.000 1.231 257 W CA 1.316 58.637 57.345 -0.040 0.000 1.248 257 W CB -0.242 29.196 29.460 -0.037 0.000 1.117 257 W HN 0.310 nan 8.180 nan 0.000 0.568 258 N N -0.072 118.399 118.700 -0.382 0.000 2.457 258 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 258 N C -0.299 174.822 175.510 -0.648 0.000 1.050 258 N CA 0.281 52.991 53.050 -0.567 0.000 0.906 258 N CB -0.319 37.851 38.487 -0.527 0.000 0.968 258 N HN -0.139 nan 8.380 nan 0.000 0.445 259 F N 1.440 121.078 119.950 -0.521 0.000 2.389 259 F HA 0.295 4.822 4.527 -0.000 0.000 0.337 259 F C 0.782 176.135 175.800 -0.746 0.000 1.112 259 F CA -0.310 57.296 58.000 -0.657 0.000 1.192 259 F CB 0.842 39.303 39.000 -0.898 0.000 1.185 259 F HN -0.287 nan 8.300 nan 0.000 0.552 260 R N 3.007 123.276 120.500 -0.384 0.000 2.229 260 R HA 0.223 4.563 4.340 -0.000 0.000 0.332 260 R C -0.772 175.381 176.300 -0.245 0.000 0.989 260 R CA -0.395 55.538 56.100 -0.277 0.000 0.842 260 R CB 0.637 30.844 30.300 -0.156 0.000 1.119 260 R HN 0.661 nan 8.270 nan 0.000 0.456 261 Y N 0.005 120.323 120.300 0.031 0.000 2.458 261 Y HA 0.120 4.670 4.550 -0.000 0.000 0.256 261 Y C 0.925 176.658 175.900 -0.278 0.000 1.159 261 Y CA 0.122 58.175 58.100 -0.077 0.000 1.261 261 Y CB 0.421 38.776 38.460 -0.174 0.000 1.119 261 Y HN 0.628 nan 8.280 nan 0.000 0.524 262 H N -0.728 118.301 119.070 -0.067 0.000 2.549 262 H HA 0.208 4.764 4.556 -0.000 0.000 0.279 262 H C 0.566 175.810 175.328 -0.140 0.000 1.018 262 H CA -0.277 55.665 56.048 -0.177 0.000 1.175 262 H CB 0.183 29.836 29.762 -0.181 0.000 1.485 262 H HN 0.044 nan 8.280 nan 0.000 0.543 263 L N 1.705 122.930 121.223 0.003 0.000 3.879 263 L HA -0.282 4.058 4.340 -0.000 0.000 0.481 263 L C -0.216 176.599 176.870 -0.091 0.000 1.232 263 L CA 0.469 55.284 54.840 -0.041 0.000 0.736 263 L CB -0.860 41.174 42.059 -0.041 0.000 1.511 263 L HN 0.361 nan 8.230 nan 0.000 0.830 264 E N 0.124 120.286 120.200 -0.063 0.000 2.622 264 E HA 0.494 4.844 4.350 -0.000 0.000 0.255 264 E C 1.442 177.984 176.600 -0.097 0.000 1.313 264 E CA -0.008 56.343 56.400 -0.082 0.000 1.011 264 E CB 0.336 29.993 29.700 -0.071 0.000 1.173 264 E HN 0.443 nan 8.360 nan 0.000 0.601 265 A N 1.045 123.811 122.820 -0.089 0.000 1.892 265 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 265 A C -0.540 176.995 177.584 -0.081 0.000 1.188 265 A CA 1.804 53.791 52.037 -0.083 0.000 0.631 265 A CB -1.685 17.273 19.000 -0.070 0.000 0.822 265 A HN 0.433 nan 8.150 nan 0.000 0.447 266 P HA -0.089 nan 4.420 nan 0.000 0.218 266 P C 0.552 177.821 177.300 -0.051 0.000 1.149 266 P CA 1.294 64.343 63.100 -0.085 0.000 0.817 266 P CB -0.065 31.597 31.700 -0.062 0.000 0.785 267 D N -0.924 119.447 120.400 -0.049 0.000 2.183 267 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 267 D C 1.933 178.207 176.300 -0.043 0.000 0.969 267 D CA 0.783 54.757 54.000 -0.042 0.000 0.842 267 D CB -0.221 40.553 40.800 -0.043 0.000 0.957 267 D HN 0.222 nan 8.370 nan 0.000 0.484 268 R N 0.366 120.836 120.500 -0.050 0.000 2.115 268 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 268 R C 2.297 178.617 176.300 0.033 0.000 1.100 268 R CA 0.165 56.258 56.100 -0.011 0.000 0.980 268 R CB -0.569 29.687 30.300 -0.073 0.000 0.875 268 R HN 0.172 nan 8.270 nan 0.000 0.445 269 L N 0.899 122.121 121.223 -0.002 0.000 1.961 269 L HA -0.030 4.309 4.340 -0.000 0.000 0.210 269 L C 2.246 179.179 176.870 0.105 0.000 1.072 269 L CA 2.351 57.199 54.840 0.012 0.000 0.749 269 L CB -1.350 40.637 42.059 -0.120 0.000 0.889 269 L HN 0.189 nan 8.230 nan 0.000 0.432 270 G N -0.502 108.378 108.800 0.133 0.000 2.469 270 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 270 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 270 G C 1.622 176.556 174.900 0.056 0.000 1.136 270 G CA 1.119 46.390 45.100 0.285 0.000 0.759 270 G HN 0.455 nan 8.290 nan 0.000 0.562 271 L N 0.329 121.513 121.223 -0.064 0.000 2.056 271 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 271 L C 2.866 179.757 176.870 0.034 0.000 1.078 271 L CA 1.678 56.455 54.840 -0.105 0.000 0.749 271 L CB -0.405 41.656 42.059 0.005 0.000 0.901 271 L HN 0.122 nan 8.230 nan 0.000 0.433 272 R N -0.399 120.158 120.500 0.095 0.000 2.075 272 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 272 R C 2.127 178.503 176.300 0.126 0.000 1.126 272 R CA 1.664 57.827 56.100 0.106 0.000 0.963 272 R CB -0.386 29.995 30.300 0.135 0.000 0.858 272 R HN 0.545 nan 8.270 nan 0.000 0.435 273 E N 0.090 120.418 120.200 0.213 0.000 2.077 273 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 273 E C 1.729 178.542 176.600 0.356 0.000 0.989 273 E CA 1.200 57.777 56.400 0.295 0.000 0.800 273 E CB -0.210 29.734 29.700 0.407 0.000 0.746 273 E HN 0.230 nan 8.360 nan 0.000 0.452 274 F N 1.799 121.852 119.950 0.172 0.000 2.084 274 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 274 F C 2.292 178.051 175.800 -0.068 0.000 1.111 274 F CA 1.362 59.341 58.000 -0.035 0.000 1.224 274 F CB -0.532 38.126 39.000 -0.569 0.000 0.991 274 F HN -0.061 nan 8.300 nan 0.000 0.471 275 A N 0.392 123.028 122.820 -0.308 0.000 1.892 275 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 275 A C 2.008 179.364 177.584 -0.379 0.000 1.188 275 A CA 2.253 53.954 52.037 -0.560 0.000 0.631 275 A CB -1.255 17.263 19.000 -0.803 0.000 0.822 275 A HN 0.493 nan 8.150 nan 0.000 0.447 276 D N -0.205 120.146 120.400 -0.082 0.000 2.149 276 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 276 D C 1.933 178.223 176.300 -0.018 0.000 0.990 276 D CA 1.133 55.181 54.000 0.079 0.000 0.839 276 D CB -0.278 40.588 40.800 0.111 0.000 0.948 276 D HN 0.497 nan 8.370 nan 0.000 0.460 277 L N 0.129 121.305 121.223 -0.078 0.000 2.068 277 L HA -0.008 4.332 4.340 -0.000 0.000 0.204 277 L C 2.428 179.196 176.870 -0.172 0.000 1.076 277 L CA 1.045 55.844 54.840 -0.069 0.000 0.753 277 L CB -0.286 41.800 42.059 0.044 0.000 0.910 277 L HN -0.035 nan 8.230 nan 0.000 0.439 278 A N -0.863 121.698 122.820 -0.432 0.000 1.975 278 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 278 A C 1.133 178.556 177.584 -0.269 0.000 1.170 278 A CA 0.665 52.442 52.037 -0.434 0.000 0.656 278 A CB 0.097 18.548 19.000 -0.915 0.000 0.821 278 A HN 0.200 nan 8.150 nan 0.000 0.449 279 V N 1.119 120.880 119.914 -0.255 0.000 2.405 279 V HA 0.219 4.339 4.120 -0.000 0.000 0.253 279 V C -2.887 173.222 176.094 0.025 0.000 0.963 279 V CA -1.645 60.587 62.300 -0.113 0.000 1.003 279 V CB 0.521 32.262 31.823 -0.137 0.000 1.251 279 V HN 0.126 nan 8.190 nan 0.000 0.520 280 P HA 0.161 nan 4.420 nan 0.000 0.260 280 P C 1.166 178.456 177.300 -0.017 0.000 1.172 280 P CA 1.740 64.845 63.100 0.008 0.000 0.760 280 P CB 0.487 32.174 31.700 -0.020 0.000 0.773 281 G N 1.843 110.596 108.800 -0.078 0.000 2.143 281 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 281 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 281 G C 0.339 175.130 174.900 -0.183 0.000 0.981 281 G CA 0.038 45.050 45.100 -0.146 0.000 0.665 281 G HN 0.919 nan 8.290 nan 0.000 0.528 282 H N 0.038 119.042 119.070 -0.111 0.000 2.852 282 H HA 0.610 5.166 4.556 -0.000 0.000 0.362 282 H C 0.899 176.145 175.328 -0.136 0.000 1.122 282 H CA 0.051 56.016 56.048 -0.139 0.000 1.419 282 H CB 0.507 30.171 29.762 -0.163 0.000 1.401 282 H HN 0.788 nan 8.280 nan 0.000 0.609 283 A N 2.169 124.938 122.820 -0.086 0.000 2.433 283 A HA -0.016 4.304 4.320 -0.000 0.000 0.250 283 A C 0.623 178.152 177.584 -0.092 0.000 1.113 283 A CA 0.010 51.975 52.037 -0.121 0.000 0.794 283 A CB -0.157 18.777 19.000 -0.109 0.000 1.067 283 A HN 0.919 nan 8.150 nan 0.000 0.510 284 E N -0.113 120.027 120.200 -0.100 0.000 2.360 284 E HA 0.311 4.661 4.350 -0.000 0.000 0.269 284 E C -0.942 175.602 176.600 -0.093 0.000 1.022 284 E CA -0.274 56.088 56.400 -0.063 0.000 0.887 284 E CB 0.231 29.899 29.700 -0.052 0.000 0.990 284 E HN 0.476 nan 8.360 nan 0.000 0.426 285 L N 4.768 125.946 121.223 -0.076 0.000 2.361 285 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 285 L C 0.558 177.236 176.870 -0.320 0.000 1.113 285 L CA -0.287 54.407 54.840 -0.244 0.000 0.849 285 L CB 0.454 42.444 42.059 -0.114 0.000 1.155 285 L HN 0.613 nan 8.230 nan 0.000 0.452 286 T N -0.582 113.734 114.554 -0.396 0.000 2.912 286 T HA 0.758 5.108 4.350 -0.000 0.000 0.288 286 T C -0.477 173.845 174.700 -0.631 0.000 1.030 286 T CA -0.609 61.273 62.100 -0.363 0.000 1.020 286 T CB 1.759 70.563 68.868 -0.107 0.000 1.056 286 T HN 0.171 nan 8.240 nan 0.000 0.480 287 F N 0.000 120.049 119.950 0.166 0.000 2.286 287 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 287 F CA 0.000 58.097 58.000 0.162 0.000 1.383 287 F CB 0.000 39.084 39.000 0.141 0.000 1.145 287 F HN 0.000 nan 8.300 nan 0.000 0.574