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 1s2u_1_A DATA FIRST_RESID 5 DATA SEQUENCE VKKTTQLKQM LNSKDLEFIM EAHNGLSARI VQEAGFKGIW GSGLSVSAQL DATA SEQUENCE GVRASNEASW TQVVEVLEFM SDASDVPILL DADTGYGNFN NARRLVRKLE DATA SEQUENCE DRGVAGACLE DKLFPKTNSL HDGRAQPLAD IEEFALKIKA CKDSQTDPDF DATA SEQUENCE CIVARVEAFI AGWGLDEALK RAEAYRNAGA DAILMHSKKA DPSDIEAFMK DATA SEQUENCE AWNNQGPVVI VPTKYYKTPT DHFRDMGVSM VIWANHNLRA SVSAIQQTTK DATA SEQUENCE QIYDDQSLVN VEDKIVSVKE IFRLQRDDEL VQAEDKYLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.115 176.094 0.035 0.000 1.182 5 V CA 0.000 62.318 62.300 0.031 0.000 1.235 5 V CB 0.000 31.841 31.823 0.031 0.000 1.184 6 K N 1.866 122.288 120.400 0.037 0.000 2.494 6 K HA 0.196 4.514 4.320 -0.004 0.000 0.273 6 K C 1.152 177.779 176.600 0.045 0.000 0.970 6 K CA 0.402 56.715 56.287 0.043 0.000 0.963 6 K CB 0.842 33.372 32.500 0.049 0.000 0.913 6 K HN 0.666 nan 8.250 nan 0.000 0.502 7 K N 0.752 121.182 120.400 0.051 0.000 2.097 7 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 7 K C 2.077 178.701 176.600 0.040 0.000 1.049 7 K CA 2.018 58.335 56.287 0.049 0.000 0.933 7 K CB -0.288 32.246 32.500 0.056 0.000 0.717 7 K HN 0.829 nan 8.250 nan 0.000 0.442 8 T N -0.632 113.955 114.554 0.055 0.000 2.652 8 T HA -0.185 4.163 4.350 -0.004 0.000 0.267 8 T C 2.099 176.811 174.700 0.019 0.000 1.039 8 T CA 2.009 64.133 62.100 0.040 0.000 1.153 8 T CB -1.004 67.930 68.868 0.110 0.000 0.863 8 T HN 0.072 nan 8.240 nan 0.000 0.428 9 T N 2.175 116.750 114.554 0.035 0.000 2.720 9 T HA -0.157 4.191 4.350 -0.004 0.000 0.268 9 T C 2.213 176.925 174.700 0.021 0.000 1.037 9 T CA 1.701 63.817 62.100 0.028 0.000 1.144 9 T CB -0.484 68.403 68.868 0.032 0.000 0.864 9 T HN 0.541 nan 8.240 nan 0.000 0.444 10 Q N 0.159 119.975 119.800 0.026 0.000 2.030 10 Q HA -0.104 4.233 4.340 -0.004 0.000 0.204 10 Q C 2.394 178.406 176.000 0.020 0.000 0.986 10 Q CA 1.320 57.141 55.803 0.028 0.000 0.843 10 Q CB -0.427 28.334 28.738 0.039 0.000 0.904 10 Q HN 0.330 nan 8.270 nan 0.000 0.420 11 L N 1.264 122.492 121.223 0.008 0.000 2.046 11 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 11 L C 2.195 179.053 176.870 -0.020 0.000 1.077 11 L CA 1.900 56.734 54.840 -0.010 0.000 0.747 11 L CB -0.383 41.649 42.059 -0.044 0.000 0.896 11 L HN 0.041 nan 8.230 nan 0.000 0.432 12 K N -1.038 119.350 120.400 -0.020 0.000 2.057 12 K HA -0.205 4.113 4.320 -0.004 0.000 0.207 12 K C 2.076 178.675 176.600 -0.001 0.000 1.049 12 K CA 1.763 58.041 56.287 -0.014 0.000 0.931 12 K CB -0.090 32.407 32.500 -0.004 0.000 0.714 12 K HN 0.546 nan 8.250 nan 0.000 0.440 13 Q N -0.173 119.631 119.800 0.007 0.000 2.119 13 Q HA -0.143 4.195 4.340 -0.004 0.000 0.201 13 Q C 2.144 178.148 176.000 0.008 0.000 0.972 13 Q CA 1.601 57.410 55.803 0.011 0.000 0.847 13 Q CB -0.082 28.667 28.738 0.018 0.000 0.903 13 Q HN 0.383 nan 8.270 nan 0.000 0.433 14 M N 0.270 119.873 119.600 0.005 0.000 2.086 14 M HA -0.168 4.309 4.480 -0.004 0.000 0.261 14 M C 2.103 178.390 176.300 -0.021 0.000 1.067 14 M CA 1.413 56.712 55.300 -0.002 0.000 1.116 14 M CB -0.207 32.395 32.600 0.005 0.000 1.348 14 M HN 0.196 nan 8.290 nan 0.000 0.407 15 L N -0.036 121.175 121.223 -0.021 0.000 2.083 15 L HA -0.218 4.119 4.340 -0.004 0.000 0.209 15 L C 1.644 178.512 176.870 -0.004 0.000 1.083 15 L CA 0.909 55.735 54.840 -0.023 0.000 0.752 15 L CB -0.681 41.367 42.059 -0.018 0.000 0.899 15 L HN 0.396 nan 8.230 nan 0.000 0.433 16 N N -0.366 118.336 118.700 0.003 0.000 2.336 16 N HA 0.007 4.744 4.740 -0.004 0.000 0.189 16 N C 0.718 176.233 175.510 0.009 0.000 1.113 16 N CA 0.218 53.275 53.050 0.012 0.000 0.858 16 N CB 0.222 38.718 38.487 0.016 0.000 0.970 16 N HN 0.285 nan 8.380 nan 0.000 0.471 17 S N 0.387 116.088 115.700 0.003 0.000 2.600 17 S HA 0.197 4.665 4.470 -0.004 0.000 0.265 17 S C 1.023 175.625 174.600 0.002 0.000 1.325 17 S CA -0.299 57.904 58.200 0.004 0.000 1.002 17 S CB 1.420 64.622 63.200 0.004 0.000 0.921 17 S HN 0.019 nan 8.310 nan 0.000 0.554 18 K N 0.200 120.604 120.400 0.007 0.000 2.459 18 K HA 0.133 4.451 4.320 -0.004 0.000 0.193 18 K C -0.360 176.244 176.600 0.007 0.000 1.030 18 K CA 0.378 56.671 56.287 0.009 0.000 1.026 18 K CB -0.045 32.464 32.500 0.014 0.000 0.809 18 K HN 0.604 nan 8.250 nan 0.000 0.504 19 D N 0.885 121.286 120.400 0.001 0.000 2.217 19 D HA 0.108 4.746 4.640 -0.004 0.000 0.248 19 D C -0.350 175.918 176.300 -0.054 0.000 1.008 19 D CA -0.517 53.482 54.000 -0.002 0.000 0.914 19 D CB 1.632 42.445 40.800 0.023 0.000 1.182 19 D HN -0.063 nan 8.370 nan 0.000 0.451 20 L N 1.919 123.093 121.223 -0.082 0.000 2.477 20 L HA 0.026 4.364 4.340 -0.004 0.000 0.272 20 L C 0.256 176.868 176.870 -0.429 0.000 1.157 20 L CA 0.272 54.965 54.840 -0.244 0.000 0.889 20 L CB 0.188 42.118 42.059 -0.215 0.000 1.158 20 L HN 0.222 nan 8.230 nan 0.000 0.473 21 E N 4.835 124.758 120.200 -0.463 0.000 2.232 21 E HA 0.475 4.823 4.350 -0.004 0.000 0.265 21 E C -1.366 174.846 176.600 -0.646 0.000 1.001 21 E CA -0.456 55.725 56.400 -0.365 0.000 0.870 21 E CB 1.964 31.581 29.700 -0.139 0.000 1.175 21 E HN 0.340 nan 8.360 nan 0.000 0.407 22 F N 0.650 120.644 119.950 0.075 0.000 2.569 22 F HA 0.459 4.984 4.527 -0.003 0.000 0.312 22 F C 0.137 176.015 175.800 0.130 0.000 1.109 22 F CA -1.049 56.985 58.000 0.056 0.000 0.919 22 F CB 1.369 40.592 39.000 0.371 0.000 1.211 22 F HN 0.247 nan 8.300 nan 0.000 0.446 23 I N 0.934 121.559 120.570 0.091 0.000 2.545 23 I HA 0.743 4.911 4.170 -0.004 0.000 0.292 23 I C -1.174 174.892 176.117 -0.084 0.000 1.040 23 I CA -1.068 60.266 61.300 0.056 0.000 1.068 23 I CB 2.107 40.139 38.000 0.053 0.000 1.251 23 I HN 0.583 nan 8.210 nan 0.000 0.424 24 M N 5.022 124.453 119.600 -0.282 0.000 2.300 24 M HA 0.353 4.831 4.480 -0.004 0.000 0.348 24 M C -0.252 176.049 176.300 0.002 0.000 1.151 24 M CA -0.133 54.959 55.300 -0.347 0.000 1.046 24 M CB 1.218 33.151 32.600 -1.113 0.000 1.647 24 M HN 0.735 nan 8.290 nan 0.000 0.451 25 E N 3.517 123.821 120.200 0.174 0.000 2.392 25 E HA 0.603 4.950 4.350 -0.004 0.000 0.264 25 E C -1.335 175.344 176.600 0.133 0.000 1.024 25 E CA -0.411 56.149 56.400 0.266 0.000 0.903 25 E CB 0.611 30.540 29.700 0.382 0.000 0.963 25 E HN 0.736 nan 8.360 nan 0.000 0.432 26 A N 2.367 125.237 122.820 0.082 0.000 2.556 26 A HA 0.524 4.842 4.320 -0.004 0.000 0.294 26 A C -0.549 177.016 177.584 -0.030 0.000 1.091 26 A CA -0.443 51.571 52.037 -0.040 0.000 0.704 26 A CB 1.159 20.118 19.000 -0.069 0.000 1.300 26 A HN 0.924 nan 8.150 nan 0.000 0.406 27 H N -0.426 118.641 119.070 -0.004 0.000 3.398 27 H HA 0.242 4.795 4.556 -0.004 0.000 0.260 27 H C -0.377 174.945 175.328 -0.011 0.000 1.189 27 H CA 0.364 56.400 56.048 -0.021 0.000 1.145 27 H CB 0.151 29.899 29.762 -0.022 0.000 1.599 27 H HN 0.686 nan 8.280 nan 0.000 0.615 28 N N -0.632 117.951 118.700 -0.196 0.000 3.020 28 N HA 0.191 4.929 4.740 -0.004 0.000 0.248 28 N C 1.130 176.595 175.510 -0.074 0.000 1.480 28 N CA -0.185 52.816 53.050 -0.081 0.000 0.874 28 N CB 0.389 38.844 38.487 -0.055 0.000 1.433 28 N HN -0.053 nan 8.380 nan 0.000 0.530 29 G N -0.270 108.524 108.800 -0.010 0.000 2.440 29 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.218 29 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.218 29 G C 1.031 175.928 174.900 -0.004 0.000 1.154 29 G CA 1.192 46.313 45.100 0.034 0.000 0.767 29 G HN 0.460 nan 8.290 nan 0.000 0.552 30 L N 1.904 123.104 121.223 -0.038 0.000 1.994 30 L HA -0.071 4.267 4.340 -0.004 0.000 0.208 30 L C 3.171 180.008 176.870 -0.056 0.000 1.071 30 L CA 2.739 57.558 54.840 -0.035 0.000 0.745 30 L CB -0.817 41.219 42.059 -0.038 0.000 0.892 30 L HN 0.349 nan 8.230 nan 0.000 0.431 31 S N -0.708 114.909 115.700 -0.139 0.000 2.402 31 S HA -0.080 4.388 4.470 -0.004 0.000 0.229 31 S C 2.097 176.649 174.600 -0.080 0.000 1.021 31 S CA 0.737 58.842 58.200 -0.157 0.000 0.974 31 S CB -0.949 62.012 63.200 -0.400 0.000 0.800 31 S HN 0.502 nan 8.310 nan 0.000 0.484 32 A N 2.475 125.256 122.820 -0.066 0.000 1.877 32 A HA -0.033 4.285 4.320 -0.004 0.000 0.216 32 A C 2.316 179.919 177.584 0.031 0.000 1.186 32 A CA 1.655 53.689 52.037 -0.005 0.000 0.620 32 A CB -0.757 18.249 19.000 0.010 0.000 0.822 32 A HN 0.551 nan 8.150 nan 0.000 0.443 33 R N -0.186 120.331 120.500 0.028 0.000 2.096 33 R HA -0.021 4.317 4.340 -0.004 0.000 0.235 33 R C 1.836 178.169 176.300 0.054 0.000 1.127 33 R CA 1.621 57.748 56.100 0.045 0.000 0.968 33 R CB -0.494 29.830 30.300 0.041 0.000 0.861 33 R HN 0.554 nan 8.270 nan 0.000 0.440 34 I N -0.307 120.288 120.570 0.043 0.000 2.226 34 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 34 I C 2.054 178.233 176.117 0.104 0.000 1.100 34 I CA 0.972 62.306 61.300 0.058 0.000 1.374 34 I CB -0.188 37.835 38.000 0.039 0.000 1.057 34 I HN 0.034 nan 8.210 nan 0.000 0.413 35 V N 0.654 120.634 119.914 0.111 0.000 2.287 35 V HA -0.351 3.767 4.120 -0.004 0.000 0.248 35 V C 2.511 178.756 176.094 0.251 0.000 1.053 35 V CA 2.316 64.737 62.300 0.201 0.000 1.027 35 V CB -0.725 31.166 31.823 0.112 0.000 0.646 35 V HN 0.542 nan 8.190 nan 0.000 0.447 36 Q N 0.146 120.043 119.800 0.161 0.000 2.050 36 Q HA -0.259 4.078 4.340 -0.004 0.000 0.202 36 Q C 2.146 178.215 176.000 0.115 0.000 0.980 36 Q CA 2.189 58.078 55.803 0.144 0.000 0.840 36 Q CB -0.225 28.574 28.738 0.102 0.000 0.898 36 Q HN 0.709 nan 8.270 nan 0.000 0.424 37 E N -0.191 120.064 120.200 0.091 0.000 2.265 37 E HA -0.161 4.186 4.350 -0.004 0.000 0.196 37 E C 1.667 178.299 176.600 0.054 0.000 0.996 37 E CA 0.660 57.098 56.400 0.064 0.000 0.832 37 E CB -0.061 29.670 29.700 0.052 0.000 0.756 37 E HN 0.513 nan 8.360 nan 0.000 0.491 38 A N 0.219 123.089 122.820 0.084 0.000 2.167 38 A HA 0.162 4.479 4.320 -0.004 0.000 0.214 38 A C 1.861 179.409 177.584 -0.060 0.000 1.151 38 A CA 1.068 53.128 52.037 0.038 0.000 0.735 38 A CB -0.125 18.952 19.000 0.129 0.000 0.802 38 A HN 0.360 nan 8.150 nan 0.000 0.467 39 G N -2.482 106.313 108.800 -0.010 0.000 2.201 39 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.212 39 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.212 39 G C 0.016 174.884 174.900 -0.053 0.000 0.994 39 G CA -0.129 44.937 45.100 -0.056 0.000 0.644 39 G HN 0.267 nan 8.290 nan 0.000 0.508 40 F N 1.567 121.568 119.950 0.087 0.000 2.572 40 F HA 0.368 4.893 4.527 -0.004 0.000 0.370 40 F C 1.795 177.662 175.800 0.111 0.000 1.103 40 F CA 0.689 58.764 58.000 0.124 0.000 1.286 40 F CB 0.861 39.949 39.000 0.147 0.000 1.105 40 F HN -0.023 nan 8.300 nan 0.000 0.583 41 K N 1.626 122.215 120.400 0.314 0.000 2.487 41 K HA 0.247 4.565 4.320 -0.004 0.000 0.192 41 K C 0.737 177.451 176.600 0.190 0.000 1.027 41 K CA 0.313 56.721 56.287 0.203 0.000 1.054 41 K CB 0.174 32.770 32.500 0.161 0.000 0.824 41 K HN 0.782 nan 8.250 nan 0.000 0.510 42 G N 0.408 109.354 108.800 0.243 0.000 2.677 42 G HA2 0.579 4.537 3.960 -0.004 0.000 0.291 42 G HA3 0.579 4.537 3.960 -0.004 0.000 0.291 42 G C -1.620 173.371 174.900 0.150 0.000 1.435 42 G CA -0.760 44.439 45.100 0.165 0.000 0.826 42 G HN -0.022 nan 8.290 nan 0.000 0.491 43 I N 0.448 121.090 120.570 0.120 0.000 2.608 43 I HA 0.419 4.587 4.170 -0.004 0.000 0.295 43 I C -0.796 175.430 176.117 0.182 0.000 1.049 43 I CA -0.760 60.607 61.300 0.111 0.000 1.063 43 I CB 2.656 40.703 38.000 0.078 0.000 1.248 43 I HN 0.624 nan 8.210 nan 0.000 0.424 44 W N 6.275 127.553 121.300 -0.036 0.000 2.291 44 W HA 0.531 5.189 4.660 -0.003 0.000 0.312 44 W C -0.244 176.273 176.519 -0.003 0.000 1.061 44 W CA -0.972 56.355 57.345 -0.031 0.000 1.296 44 W CB 1.693 31.126 29.460 -0.044 0.000 1.223 44 W HN 0.642 nan 8.180 nan 0.000 0.421 45 G N 3.884 112.431 108.800 -0.422 0.000 3.064 45 G HA2 0.092 4.050 3.960 -0.004 0.000 0.286 45 G HA3 0.092 4.050 3.960 -0.004 0.000 0.286 45 G C 0.078 174.486 174.900 -0.820 0.000 0.834 45 G CA -0.301 44.537 45.100 -0.437 0.000 1.856 45 G HN 0.483 nan 8.290 nan 0.000 0.559 46 S N 1.331 116.539 115.700 -0.820 0.000 2.546 46 S HA 0.242 4.709 4.470 -0.004 0.000 0.290 46 S C 1.879 176.297 174.600 -0.304 0.000 1.290 46 S CA 0.251 58.047 58.200 -0.674 0.000 1.069 46 S CB 0.816 63.930 63.200 -0.143 0.000 0.846 46 S HN 0.544 nan 8.310 nan 0.000 0.495 47 G N 4.336 112.996 108.800 -0.233 0.000 2.408 47 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.217 47 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.217 47 G C 1.212 176.098 174.900 -0.024 0.000 1.150 47 G CA 0.838 45.886 45.100 -0.086 0.000 0.776 47 G HN 0.699 nan 8.290 nan 0.000 0.542 48 L N 0.992 122.214 121.223 -0.001 0.000 2.027 48 L HA 0.053 4.391 4.340 -0.004 0.000 0.206 48 L C 2.864 179.722 176.870 -0.021 0.000 1.074 48 L CA 2.350 57.195 54.840 0.009 0.000 0.745 48 L CB -0.672 41.407 42.059 0.032 0.000 0.898 48 L HN 0.144 nan 8.230 nan 0.000 0.433 49 S N -1.091 114.592 115.700 -0.027 0.000 2.355 49 S HA -0.138 4.329 4.470 -0.004 0.000 0.222 49 S C 1.932 176.513 174.600 -0.031 0.000 1.031 49 S CA 1.411 59.579 58.200 -0.053 0.000 0.993 49 S CB -0.372 62.844 63.200 0.026 0.000 0.859 49 S HN 0.339 nan 8.310 nan 0.000 0.453 50 V N 2.364 122.278 119.914 -0.000 0.000 2.358 50 V HA -0.158 3.960 4.120 -0.004 0.000 0.246 50 V C 2.676 178.770 176.094 0.000 0.000 1.047 50 V CA 1.952 64.263 62.300 0.018 0.000 1.035 50 V CB -1.018 30.803 31.823 -0.002 0.000 0.658 50 V HN 0.682 nan 8.190 nan 0.000 0.452 51 S N 1.118 116.814 115.700 -0.006 0.000 2.368 51 S HA -0.115 4.353 4.470 -0.004 0.000 0.224 51 S C 2.141 176.730 174.600 -0.018 0.000 1.029 51 S CA 1.245 59.444 58.200 -0.002 0.000 0.988 51 S CB -0.589 62.619 63.200 0.014 0.000 0.838 51 S HN 0.550 nan 8.310 nan 0.000 0.462 52 A N 2.714 125.512 122.820 -0.037 0.000 1.902 52 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 52 A C 2.375 179.916 177.584 -0.072 0.000 1.181 52 A CA 1.877 53.879 52.037 -0.059 0.000 0.623 52 A CB -1.071 17.878 19.000 -0.085 0.000 0.818 52 A HN 0.821 nan 8.150 nan 0.000 0.443 53 Q N 0.048 119.797 119.800 -0.085 0.000 2.170 53 Q HA -0.027 4.311 4.340 -0.004 0.000 0.203 53 Q C 1.594 177.576 176.000 -0.029 0.000 0.976 53 Q CA 1.868 57.633 55.803 -0.063 0.000 0.858 53 Q CB -0.701 28.038 28.738 0.002 0.000 0.907 53 Q HN 0.568 nan 8.270 nan 0.000 0.433 54 L N -0.149 121.061 121.223 -0.022 0.000 2.478 54 L HA 0.162 4.500 4.340 -0.004 0.000 0.223 54 L C 1.206 178.063 176.870 -0.022 0.000 1.140 54 L CA 0.528 55.356 54.840 -0.019 0.000 0.842 54 L CB -0.462 41.587 42.059 -0.015 0.000 0.953 54 L HN 0.696 nan 8.230 nan 0.000 0.452 55 G N 0.459 109.243 108.800 -0.026 0.000 2.143 55 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.249 55 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.249 55 G C 0.227 175.117 174.900 -0.017 0.000 0.981 55 G CA 0.258 45.344 45.100 -0.025 0.000 0.665 55 G HN 0.280 nan 8.290 nan 0.000 0.528 56 V N -3.511 116.396 119.914 -0.012 0.000 3.234 56 V HA 0.958 5.075 4.120 -0.004 0.000 0.317 56 V C 0.626 176.723 176.094 0.005 0.000 1.147 56 V CA -1.701 60.598 62.300 -0.001 0.000 1.037 56 V CB 1.245 33.070 31.823 0.003 0.000 1.148 56 V HN 0.314 nan 8.190 nan 0.000 0.455 57 R N 0.678 121.188 120.500 0.017 0.000 2.577 57 R HA 0.700 5.037 4.340 -0.004 0.000 0.269 57 R C 0.456 176.780 176.300 0.040 0.000 1.084 57 R CA 0.115 56.231 56.100 0.026 0.000 1.163 57 R CB 0.760 31.080 30.300 0.033 0.000 1.100 57 R HN 1.008 nan 8.270 nan 0.000 0.547 58 A N 0.861 123.708 122.820 0.045 0.000 3.117 58 A HA 0.113 4.431 4.320 -0.004 0.000 0.255 58 A C 0.295 177.933 177.584 0.090 0.000 1.583 58 A CA 0.231 52.304 52.037 0.060 0.000 1.234 58 A CB -0.238 18.792 19.000 0.050 0.000 1.076 58 A HN 0.450 nan 8.150 nan 0.000 0.653 59 S N 1.003 116.767 115.700 0.106 0.000 2.558 59 S HA 0.214 4.682 4.470 -0.004 0.000 0.238 59 S C 0.399 175.123 174.600 0.206 0.000 1.183 59 S CA -0.452 57.838 58.200 0.150 0.000 1.185 59 S CB -0.774 62.498 63.200 0.120 0.000 1.003 59 S HN 0.667 nan 8.310 nan 0.000 0.478 60 N N 1.521 120.351 118.700 0.218 0.000 2.754 60 N HA -0.145 4.592 4.740 -0.004 0.000 0.248 60 N C 0.593 176.204 175.510 0.169 0.000 1.093 60 N CA 1.125 54.333 53.050 0.263 0.000 0.699 60 N CB -0.689 38.096 38.487 0.497 0.000 1.016 60 N HN 0.712 nan 8.380 nan 0.000 0.552 61 E N -0.131 120.130 120.200 0.103 0.000 2.042 61 E HA 0.085 4.432 4.350 -0.004 0.000 0.189 61 E C 0.995 177.610 176.600 0.026 0.000 0.974 61 E CA 0.804 57.240 56.400 0.060 0.000 0.806 61 E CB 0.046 29.772 29.700 0.043 0.000 0.769 61 E HN 0.484 nan 8.360 nan 0.000 0.451 62 A N 2.025 124.850 122.820 0.008 0.000 2.462 62 A HA 0.189 4.507 4.320 -0.004 0.000 0.243 62 A C 0.491 178.033 177.584 -0.071 0.000 1.076 62 A CA -0.150 51.867 52.037 -0.034 0.000 0.773 62 A CB 0.287 19.265 19.000 -0.036 0.000 1.010 62 A HN 0.208 nan 8.150 nan 0.000 0.493 63 S N 2.733 118.361 115.700 -0.119 0.000 2.600 63 S HA 0.155 4.623 4.470 -0.004 0.000 0.265 63 S C 1.151 175.569 174.600 -0.302 0.000 1.325 63 S CA 0.063 58.151 58.200 -0.186 0.000 1.002 63 S CB 0.294 63.346 63.200 -0.248 0.000 0.921 63 S HN 1.138 nan 8.310 nan 0.000 0.554 64 W N 1.124 122.141 121.300 -0.471 0.000 2.392 64 W HA -0.112 4.546 4.660 -0.004 0.000 0.279 64 W C 1.433 177.771 176.519 -0.302 0.000 1.225 64 W CA 1.536 58.470 57.345 -0.685 0.000 1.233 64 W CB -2.093 26.898 29.460 -0.782 0.000 1.122 64 W HN 0.820 nan 8.180 nan 0.000 0.561 65 T N -0.838 113.172 114.554 -0.907 0.000 2.904 65 T HA -0.150 4.197 4.350 -0.004 0.000 0.267 65 T C 1.779 176.278 174.700 -0.334 0.000 1.059 65 T CA 1.481 63.132 62.100 -0.748 0.000 1.137 65 T CB -0.616 67.673 68.868 -0.965 0.000 0.879 65 T HN 0.266 nan 8.240 nan 0.000 0.467 66 Q N 0.489 120.121 119.800 -0.279 0.000 2.119 66 Q HA 0.009 4.347 4.340 -0.004 0.000 0.201 66 Q C 2.569 178.520 176.000 -0.081 0.000 0.972 66 Q CA 1.133 56.850 55.803 -0.145 0.000 0.847 66 Q CB -0.339 28.325 28.738 -0.123 0.000 0.903 66 Q HN 0.409 nan 8.270 nan 0.000 0.433 67 V N 0.063 119.920 119.914 -0.094 0.000 2.307 67 V HA -0.231 3.886 4.120 -0.004 0.000 0.245 67 V C 2.206 178.310 176.094 0.018 0.000 1.045 67 V CA 1.409 63.692 62.300 -0.028 0.000 1.024 67 V CB -0.409 31.396 31.823 -0.031 0.000 0.651 67 V HN 0.187 nan 8.190 nan 0.000 0.449 68 V N -0.031 119.899 119.914 0.027 0.000 2.332 68 V HA -0.339 3.779 4.120 -0.004 0.000 0.248 68 V C 2.453 178.562 176.094 0.026 0.000 1.055 68 V CA 2.472 64.810 62.300 0.064 0.000 1.038 68 V CB -0.589 31.299 31.823 0.110 0.000 0.651 68 V HN 0.688 nan 8.190 nan 0.000 0.450 69 E N -0.120 120.078 120.200 -0.003 0.000 2.077 69 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 69 E C 2.173 178.868 176.600 0.157 0.000 0.989 69 E CA 1.648 58.069 56.400 0.035 0.000 0.800 69 E CB -0.088 29.638 29.700 0.043 0.000 0.746 69 E HN 0.396 nan 8.360 nan 0.000 0.452 70 V N 1.194 121.191 119.914 0.138 0.000 2.332 70 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 70 V C 2.358 178.545 176.094 0.155 0.000 1.055 70 V CA 1.238 63.639 62.300 0.167 0.000 1.038 70 V CB -0.398 31.470 31.823 0.076 0.000 0.651 70 V HN 0.427 nan 8.190 nan 0.000 0.450 71 L N -0.180 121.097 121.223 0.090 0.000 2.141 71 L HA -0.161 4.177 4.340 -0.004 0.000 0.209 71 L C 2.476 179.381 176.870 0.058 0.000 1.094 71 L CA 1.965 56.845 54.840 0.067 0.000 0.763 71 L CB -1.136 40.957 42.059 0.057 0.000 0.908 71 L HN 0.550 nan 8.230 nan 0.000 0.437 72 E N -0.203 120.012 120.200 0.025 0.000 2.051 72 E HA -0.242 4.106 4.350 -0.004 0.000 0.192 72 E C 2.260 178.802 176.600 -0.096 0.000 0.991 72 E CA 1.266 57.621 56.400 -0.076 0.000 0.799 72 E CB -0.081 29.502 29.700 -0.195 0.000 0.748 72 E HN 0.324 nan 8.360 nan 0.000 0.449 73 F N 0.441 120.391 119.950 -0.001 0.000 2.186 73 F HA -0.132 4.393 4.527 -0.004 0.000 0.299 73 F C 2.406 178.206 175.800 -0.000 0.000 1.090 73 F CA 1.177 59.177 58.000 -0.001 0.000 1.307 73 F CB -0.215 38.782 39.000 -0.006 0.000 1.019 73 F HN 0.064 nan 8.300 nan 0.000 0.489 74 M N -1.162 118.542 119.600 0.174 0.000 2.117 74 M HA -0.214 4.264 4.480 -0.004 0.000 0.262 74 M C 2.527 178.868 176.300 0.068 0.000 1.065 74 M CA 1.783 57.138 55.300 0.092 0.000 1.114 74 M CB -0.658 31.976 32.600 0.056 0.000 1.361 74 M HN 0.117 nan 8.290 nan 0.000 0.408 75 S N 0.418 116.151 115.700 0.054 0.000 2.356 75 S HA -0.180 4.288 4.470 -0.004 0.000 0.223 75 S C 1.436 176.057 174.600 0.035 0.000 1.032 75 S CA 1.717 59.942 58.200 0.041 0.000 1.005 75 S CB -0.350 62.868 63.200 0.031 0.000 0.867 75 S HN 0.378 nan 8.310 nan 0.000 0.449 76 D N 1.380 121.794 120.400 0.023 0.000 2.149 76 D HA -0.000 4.637 4.640 -0.004 0.000 0.198 76 D C 1.775 178.105 176.300 0.049 0.000 0.990 76 D CA 1.322 55.334 54.000 0.020 0.000 0.839 76 D CB -0.447 40.349 40.800 -0.005 0.000 0.948 76 D HN 0.508 nan 8.370 nan 0.000 0.460 77 A N -0.057 122.806 122.820 0.071 0.000 2.278 77 A HA 0.263 4.581 4.320 -0.004 0.000 0.212 77 A C 0.499 178.119 177.584 0.059 0.000 1.213 77 A CA 0.040 52.118 52.037 0.070 0.000 0.840 77 A CB -0.065 18.983 19.000 0.080 0.000 0.866 77 A HN 0.181 nan 8.150 nan 0.000 0.489 78 S N -1.697 114.036 115.700 0.056 0.000 2.564 78 S HA 0.524 4.991 4.470 -0.004 0.000 0.274 78 S C -0.671 173.963 174.600 0.056 0.000 1.124 78 S CA -0.659 57.576 58.200 0.058 0.000 0.869 78 S CB 1.656 64.892 63.200 0.062 0.000 1.105 78 S HN 0.102 nan 8.310 nan 0.000 0.472 79 D N 0.588 121.023 120.400 0.059 0.000 2.389 79 D HA 0.148 4.786 4.640 -0.004 0.000 0.206 79 D C 0.917 177.253 176.300 0.061 0.000 1.055 79 D CA 0.531 54.564 54.000 0.055 0.000 0.856 79 D CB 0.852 41.683 40.800 0.052 0.000 0.957 79 D HN 0.558 nan 8.370 nan 0.000 0.509 80 V N -0.600 119.357 119.914 0.072 0.000 2.837 80 V HA 0.513 4.631 4.120 -0.004 0.000 0.310 80 V C -2.557 173.580 176.094 0.072 0.000 1.059 80 V CA -2.133 60.215 62.300 0.079 0.000 1.004 80 V CB 1.435 33.321 31.823 0.106 0.000 1.045 80 V HN -0.206 nan 8.190 nan 0.000 0.465 81 P HA 0.289 nan 4.420 nan 0.000 0.268 81 P C -0.725 176.609 177.300 0.058 0.000 1.205 81 P CA 0.231 63.362 63.100 0.052 0.000 0.771 81 P CB 0.727 32.449 31.700 0.035 0.000 0.858 82 I N 3.243 123.841 120.570 0.047 0.000 2.378 82 I HA 0.256 4.423 4.170 -0.004 0.000 0.291 82 I C 0.175 176.307 176.117 0.025 0.000 0.992 82 I CA -1.108 60.219 61.300 0.046 0.000 1.154 82 I CB 1.773 39.796 38.000 0.038 0.000 1.315 82 I HN 0.191 nan 8.210 nan 0.000 0.448 83 L N 7.976 129.231 121.223 0.053 0.000 2.280 83 L HA 0.486 4.824 4.340 -0.004 0.000 0.287 83 L C -0.913 175.934 176.870 -0.038 0.000 1.023 83 L CA -0.398 54.471 54.840 0.049 0.000 0.819 83 L CB 1.233 43.403 42.059 0.184 0.000 1.212 83 L HN 0.498 nan 8.230 nan 0.000 0.420 84 L N 4.653 125.826 121.223 -0.084 0.000 2.305 84 L HA 0.406 4.744 4.340 -0.004 0.000 0.281 84 L C -0.399 176.301 176.870 -0.283 0.000 1.085 84 L CA 0.093 54.818 54.840 -0.192 0.000 0.813 84 L CB 0.933 42.967 42.059 -0.041 0.000 1.157 84 L HN 0.747 nan 8.230 nan 0.000 0.436 85 D N 4.355 124.414 120.400 -0.567 0.000 2.374 85 D HA 0.312 4.950 4.640 -0.004 0.000 0.240 85 D C 0.210 176.389 176.300 -0.203 0.000 1.229 85 D CA 0.174 53.901 54.000 -0.456 0.000 0.895 85 D CB 1.105 41.477 40.800 -0.713 0.000 1.046 85 D HN 0.677 nan 8.370 nan 0.000 0.498 86 A N 4.253 126.984 122.820 -0.148 0.000 2.577 86 A HA 0.225 4.543 4.320 -0.004 0.000 0.280 86 A C 0.846 178.123 177.584 -0.510 0.000 1.331 86 A CA -0.276 51.626 52.037 -0.224 0.000 0.935 86 A CB -0.211 18.687 19.000 -0.169 0.000 1.082 86 A HN 0.654 nan 8.150 nan 0.000 0.525 87 D N -0.360 119.856 120.400 -0.308 0.000 3.771 87 D HA -0.251 4.387 4.640 -0.004 0.000 0.145 87 D C 1.213 177.304 176.300 -0.349 0.000 0.892 87 D CA 2.830 56.637 54.000 -0.322 0.000 1.080 87 D CB -1.236 39.310 40.800 -0.424 0.000 0.498 87 D HN 0.669 nan 8.370 nan 0.000 0.499 88 T N -2.177 112.066 114.554 -0.519 0.000 3.105 88 T HA 0.488 4.835 4.350 -0.004 0.000 0.253 88 T C 1.298 175.771 174.700 -0.378 0.000 1.047 88 T CA 1.102 63.012 62.100 -0.316 0.000 0.944 88 T CB 0.548 69.277 68.868 -0.231 0.000 1.016 88 T HN 1.278 nan 8.240 nan 0.000 0.544 89 G N 1.157 109.556 108.800 -0.668 0.000 2.179 89 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.220 89 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.220 89 G C 0.314 174.896 174.900 -0.530 0.000 0.990 89 G CA -0.189 44.576 45.100 -0.558 0.000 0.646 89 G HN 0.552 nan 8.290 nan 0.000 0.517 90 Y N -1.809 118.243 120.300 -0.414 0.000 4.177 90 Y HA 0.023 4.571 4.550 -0.004 0.000 0.227 90 Y C 1.629 177.518 175.900 -0.019 0.000 1.154 90 Y CA 1.804 59.709 58.100 -0.324 0.000 1.887 90 Y CB -1.595 36.762 38.460 -0.171 0.000 1.594 90 Y HN 2.007 nan 8.280 nan 0.000 0.668 91 G N -0.957 107.920 108.800 0.128 0.000 2.373 91 G HA2 0.271 4.228 3.960 -0.004 0.000 0.250 91 G HA3 0.271 4.228 3.960 -0.004 0.000 0.250 91 G C -0.518 174.433 174.900 0.086 0.000 1.304 91 G CA -0.478 44.761 45.100 0.232 0.000 0.948 91 G HN 0.571 nan 8.290 nan 0.000 0.474 92 N N -0.210 118.489 118.700 -0.002 0.000 2.431 92 N HA 0.491 5.229 4.740 -0.004 0.000 0.289 92 N C 1.628 177.040 175.510 -0.163 0.000 1.277 92 N CA 0.114 53.156 53.050 -0.014 0.000 0.972 92 N CB -0.259 38.246 38.487 0.029 0.000 1.143 92 N HN 1.007 nan 8.380 nan 0.000 0.578 93 F N -0.873 119.040 119.950 -0.062 0.000 2.184 93 F HA -0.150 4.374 4.527 -0.004 0.000 0.301 93 F C 1.757 177.496 175.800 -0.103 0.000 1.076 93 F CA 1.700 59.640 58.000 -0.101 0.000 1.295 93 F CB -1.007 37.939 39.000 -0.089 0.000 1.026 93 F HN 0.483 nan 8.300 nan 0.000 0.494 94 N N 0.899 118.549 118.700 -1.751 0.000 2.142 94 N HA -0.177 4.561 4.740 -0.004 0.000 0.186 94 N C 1.237 176.419 175.510 -0.547 0.000 1.023 94 N CA 1.836 54.196 53.050 -1.149 0.000 0.852 94 N CB -0.538 37.314 38.487 -1.058 0.000 0.998 94 N HN 0.503 nan 8.380 nan 0.000 0.424 95 N N -0.271 118.153 118.700 -0.459 0.000 2.244 95 N HA -0.009 4.729 4.740 -0.004 0.000 0.183 95 N C 1.557 176.809 175.510 -0.430 0.000 1.016 95 N CA 1.110 53.918 53.050 -0.403 0.000 0.866 95 N CB -0.148 38.171 38.487 -0.279 0.000 0.980 95 N HN 0.310 nan 8.380 nan 0.000 0.430 96 A N 1.935 124.557 122.820 -0.329 0.000 1.873 96 A HA -0.154 4.164 4.320 -0.004 0.000 0.215 96 A C 2.121 179.562 177.584 -0.238 0.000 1.186 96 A CA 1.340 53.217 52.037 -0.267 0.000 0.616 96 A CB -0.475 18.403 19.000 -0.203 0.000 0.823 96 A HN 0.405 nan 8.150 nan 0.000 0.442 97 R N -0.575 119.799 120.500 -0.210 0.000 2.115 97 R HA -0.029 4.309 4.340 -0.004 0.000 0.230 97 R C 2.235 178.413 176.300 -0.203 0.000 1.111 97 R CA 1.323 57.328 56.100 -0.160 0.000 0.976 97 R CB -0.481 29.772 30.300 -0.078 0.000 0.870 97 R HN 0.453 nan 8.270 nan 0.000 0.445 98 R N 0.863 121.204 120.500 -0.265 0.000 2.092 98 R HA -0.106 4.232 4.340 -0.004 0.000 0.231 98 R C 2.240 178.345 176.300 -0.324 0.000 1.119 98 R CA 1.192 57.134 56.100 -0.263 0.000 0.970 98 R CB -0.232 29.891 30.300 -0.295 0.000 0.864 98 R HN 0.325 nan 8.270 nan 0.000 0.440 99 L N 0.487 121.434 121.223 -0.461 0.000 2.027 99 L HA -0.112 4.226 4.340 -0.004 0.000 0.206 99 L C 2.006 178.783 176.870 -0.156 0.000 1.074 99 L CA 1.569 56.198 54.840 -0.351 0.000 0.745 99 L CB -0.506 41.381 42.059 -0.287 0.000 0.898 99 L HN -0.033 nan 8.230 nan 0.000 0.433 100 V N 0.249 120.046 119.914 -0.194 0.000 2.332 100 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 100 V C 2.880 178.731 176.094 -0.406 0.000 1.055 100 V CA 1.824 63.946 62.300 -0.297 0.000 1.038 100 V CB -0.837 30.821 31.823 -0.276 0.000 0.651 100 V HN 0.456 nan 8.190 nan 0.000 0.450 101 R N 0.166 120.507 120.500 -0.265 0.000 2.096 101 R HA -0.108 4.230 4.340 -0.004 0.000 0.235 101 R C 2.266 178.481 176.300 -0.141 0.000 1.127 101 R CA 1.092 57.066 56.100 -0.209 0.000 0.968 101 R CB -0.495 29.728 30.300 -0.128 0.000 0.861 101 R HN 0.420 nan 8.270 nan 0.000 0.440 102 K N 0.705 121.068 120.400 -0.062 0.000 2.103 102 K HA 0.008 4.325 4.320 -0.004 0.000 0.204 102 K C 2.277 178.882 176.600 0.008 0.000 1.052 102 K CA 0.762 57.066 56.287 0.029 0.000 0.945 102 K CB -0.408 32.212 32.500 0.201 0.000 0.722 102 K HN 0.199 nan 8.250 nan 0.000 0.443 103 L N 0.937 122.150 121.223 -0.017 0.000 2.056 103 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 103 L C 2.365 179.236 176.870 0.001 0.000 1.078 103 L CA 1.243 56.106 54.840 0.038 0.000 0.749 103 L CB -0.366 41.773 42.059 0.134 0.000 0.901 103 L HN 0.238 nan 8.230 nan 0.000 0.433 104 E N 0.214 120.283 120.200 -0.218 0.000 2.038 104 E HA -0.260 4.088 4.350 -0.004 0.000 0.195 104 E C 1.771 178.346 176.600 -0.041 0.000 1.000 104 E CA 1.637 57.935 56.400 -0.171 0.000 0.803 104 E CB -0.138 29.368 29.700 -0.324 0.000 0.750 104 E HN 0.447 nan 8.360 nan 0.000 0.448 105 D N -0.007 120.356 120.400 -0.061 0.000 2.228 105 D HA -0.157 4.481 4.640 -0.004 0.000 0.203 105 D C 1.460 177.752 176.300 -0.013 0.000 0.988 105 D CA 1.094 55.076 54.000 -0.031 0.000 0.864 105 D CB -0.129 40.652 40.800 -0.031 0.000 0.928 105 D HN 0.106 nan 8.370 nan 0.000 0.469 106 R N -1.057 119.443 120.500 -0.001 0.000 2.334 106 R HA 0.288 4.626 4.340 -0.004 0.000 0.216 106 R C 1.224 177.537 176.300 0.021 0.000 0.905 106 R CA 0.488 56.587 56.100 -0.002 0.000 1.064 106 R CB 0.726 31.022 30.300 -0.007 0.000 1.046 106 R HN 0.140 nan 8.270 nan 0.000 0.508 107 G N 0.597 109.426 108.800 0.049 0.000 2.175 107 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.244 107 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.244 107 G C 0.226 175.192 174.900 0.110 0.000 0.982 107 G CA -0.132 45.010 45.100 0.070 0.000 0.641 107 G HN 0.123 nan 8.290 nan 0.000 0.527 108 V N 1.035 121.037 119.914 0.148 0.000 2.655 108 V HA 0.450 4.567 4.120 -0.004 0.000 0.300 108 V C 1.725 177.989 176.094 0.283 0.000 1.044 108 V CA 1.015 63.428 62.300 0.189 0.000 1.095 108 V CB 1.284 33.236 31.823 0.215 0.000 0.952 108 V HN 0.864 nan 8.190 nan 0.000 0.485 109 A N 3.661 126.542 122.820 0.102 0.000 2.030 109 A HA 0.560 4.878 4.320 -0.004 0.000 0.215 109 A C 1.031 178.275 177.584 -0.567 0.000 1.164 109 A CA 0.992 53.000 52.037 -0.049 0.000 0.697 109 A CB -0.048 18.927 19.000 -0.042 0.000 0.827 109 A HN 1.174 nan 8.150 nan 0.000 0.457 110 G N -2.713 105.724 108.800 -0.605 0.000 2.576 110 G HA2 0.627 4.584 3.960 -0.004 0.000 0.290 110 G HA3 0.627 4.584 3.960 -0.004 0.000 0.290 110 G C -1.360 173.316 174.900 -0.374 0.000 1.442 110 G CA 0.087 44.576 45.100 -1.019 0.000 0.792 110 G HN 0.984 nan 8.290 nan 0.000 0.491 111 A N -0.951 121.732 122.820 -0.229 0.000 2.393 111 A HA 0.685 5.002 4.320 -0.004 0.000 0.306 111 A C -0.663 176.926 177.584 0.009 0.000 1.050 111 A CA -0.460 51.590 52.037 0.022 0.000 0.724 111 A CB 1.483 20.599 19.000 0.193 0.000 1.248 111 A HN 1.808 nan 8.150 nan 0.000 0.424 112 C N 4.010 123.329 119.300 0.031 0.000 2.281 112 C HA 0.774 5.232 4.460 -0.004 0.000 0.325 112 C C -0.596 174.414 174.990 0.033 0.000 1.282 112 C CA -0.487 58.577 59.018 0.076 0.000 1.640 112 C CB -1.401 26.473 27.740 0.224 0.000 2.288 112 C HN 0.718 nan 8.230 nan 0.000 0.507 113 L N 6.571 127.830 121.223 0.059 0.000 2.346 113 L HA 0.624 4.962 4.340 -0.004 0.000 0.274 113 L C -0.002 176.991 176.870 0.205 0.000 1.007 113 L CA -0.279 54.614 54.840 0.088 0.000 0.818 113 L CB 1.680 43.776 42.059 0.063 0.000 1.284 113 L HN 0.700 nan 8.230 nan 0.000 0.424 114 E N 0.665 120.895 120.200 0.050 0.000 2.221 114 E HA 0.239 4.587 4.350 -0.004 0.000 0.268 114 E C -1.234 174.984 176.600 -0.636 0.000 0.933 114 E CA -0.795 55.483 56.400 -0.203 0.000 0.809 114 E CB 2.034 31.665 29.700 -0.115 0.000 1.190 114 E HN 0.591 nan 8.360 nan 0.000 0.406 115 D N 2.421 122.195 120.400 -1.044 0.000 3.060 115 D HA 0.028 4.666 4.640 -0.004 0.000 0.245 115 D C -0.143 175.920 176.300 -0.394 0.000 1.274 115 D CA -0.357 52.939 54.000 -1.174 0.000 0.864 115 D CB -0.115 39.955 40.800 -1.217 0.000 1.073 115 D HN 0.432 nan 8.370 nan 0.000 0.473 116 K N -0.203 120.075 120.400 -0.203 0.000 2.139 116 K HA 0.393 4.711 4.320 -0.004 0.000 0.243 116 K C -0.016 176.610 176.600 0.044 0.000 0.983 116 K CA -0.994 55.269 56.287 -0.039 0.000 0.890 116 K CB 1.604 34.112 32.500 0.012 0.000 1.090 116 K HN 0.004 nan 8.250 nan 0.000 0.445 117 L N 2.191 123.462 121.223 0.081 0.000 2.455 117 L HA 0.211 4.548 4.340 -0.004 0.000 0.272 117 L C -0.533 176.449 176.870 0.186 0.000 1.174 117 L CA -0.141 54.766 54.840 0.112 0.000 0.869 117 L CB -0.055 42.053 42.059 0.080 0.000 1.130 117 L HN 0.618 nan 8.230 nan 0.000 0.474 118 F N 6.101 126.068 119.950 0.029 0.000 2.574 118 F HA 0.626 5.151 4.527 -0.004 0.000 0.313 118 F C -2.236 173.589 175.800 0.041 0.000 1.130 118 F CA -1.402 56.619 58.000 0.035 0.000 0.936 118 F CB 1.270 40.287 39.000 0.029 0.000 1.219 118 F HN 0.275 nan 8.300 nan 0.000 0.445 119 P HA 0.305 nan 4.420 nan 0.000 0.284 119 P C -1.598 175.575 177.300 -0.210 0.000 1.292 119 P CA -0.762 61.888 63.100 -0.750 0.000 0.800 119 P CB 1.081 32.284 31.700 -0.829 0.000 1.188 120 K N -0.332 120.025 120.400 -0.071 0.000 2.472 120 K HA 0.093 4.411 4.320 -0.004 0.000 0.280 120 K C 0.523 177.101 176.600 -0.037 0.000 1.028 120 K CA 0.590 56.870 56.287 -0.013 0.000 1.045 120 K CB -0.121 32.394 32.500 0.024 0.000 0.902 120 K HN 0.326 nan 8.250 nan 0.000 0.478 121 T N 2.853 117.396 114.554 -0.019 0.000 2.990 121 T HA 0.053 4.401 4.350 -0.004 0.000 0.249 121 T C -0.427 174.269 174.700 -0.006 0.000 1.039 121 T CA 0.188 62.276 62.100 -0.020 0.000 1.036 121 T CB -0.294 68.565 68.868 -0.016 0.000 0.994 121 T HN 0.873 nan 8.240 nan 0.000 0.489 122 N N -0.192 118.511 118.700 0.005 0.000 2.732 122 N HA 0.363 5.101 4.740 -0.004 0.000 0.259 122 N C -0.222 175.297 175.510 0.015 0.000 1.402 122 N CA -0.625 52.429 53.050 0.006 0.000 0.829 122 N CB 1.114 39.603 38.487 0.005 0.000 1.495 122 N HN -0.092 nan 8.380 nan 0.000 0.511 123 S N -0.672 115.034 115.700 0.010 0.000 2.664 123 S HA 0.232 4.700 4.470 -0.004 0.000 0.245 123 S C -0.071 174.533 174.600 0.007 0.000 1.019 123 S CA -0.570 57.644 58.200 0.023 0.000 0.996 123 S CB -0.500 62.718 63.200 0.030 0.000 0.878 123 S HN 0.562 nan 8.310 nan 0.000 0.493 124 L N 3.886 125.095 121.223 -0.024 0.000 2.462 124 L HA 0.294 4.632 4.340 -0.004 0.000 0.272 124 L C 0.572 177.418 176.870 -0.039 0.000 1.166 124 L CA 0.576 55.363 54.840 -0.089 0.000 0.880 124 L CB -0.017 42.001 42.059 -0.067 0.000 1.142 124 L HN 0.546 nan 8.230 nan 0.000 0.473 125 H N 1.138 120.208 119.070 0.001 0.000 2.486 125 H HA 0.331 4.885 4.556 -0.004 0.000 0.284 125 H C -0.357 174.964 175.328 -0.012 0.000 1.103 125 H CA -0.766 55.279 56.048 -0.004 0.000 1.089 125 H CB -0.752 29.009 29.762 -0.002 0.000 1.603 125 H HN 0.635 nan 8.280 nan 0.000 0.557 126 D N 0.137 120.542 120.400 0.008 0.000 2.400 126 D HA -0.028 4.609 4.640 -0.004 0.000 0.238 126 D C 1.500 177.828 176.300 0.047 0.000 1.157 126 D CA 0.459 54.483 54.000 0.040 0.000 0.889 126 D CB 0.809 41.593 40.800 -0.027 0.000 1.199 126 D HN 0.360 nan 8.370 nan 0.000 0.436 127 G N 1.482 110.302 108.800 0.033 0.000 2.605 127 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.222 127 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.222 127 G C 0.958 175.826 174.900 -0.052 0.000 1.092 127 G CA 0.951 46.048 45.100 -0.005 0.000 0.730 127 G HN 0.846 nan 8.290 nan 0.000 0.588 128 R N 0.032 120.497 120.500 -0.058 0.000 2.705 128 R HA 0.288 4.626 4.340 -0.004 0.000 0.264 128 R C 0.238 176.426 176.300 -0.188 0.000 0.988 128 R CA 0.144 56.178 56.100 -0.111 0.000 1.103 128 R CB 0.233 30.493 30.300 -0.067 0.000 0.950 128 R HN 0.076 nan 8.270 nan 0.000 0.427 129 A N 2.204 124.801 122.820 -0.372 0.000 2.440 129 A HA 0.065 4.383 4.320 -0.004 0.000 0.251 129 A C 0.012 177.388 177.584 -0.347 0.000 1.089 129 A CA -0.423 51.232 52.037 -0.637 0.000 0.779 129 A CB 0.484 18.564 19.000 -1.535 0.000 1.022 129 A HN 0.813 nan 8.150 nan 0.000 0.492 130 Q N 3.089 122.802 119.800 -0.145 0.000 2.304 130 Q HA 0.273 4.611 4.340 -0.004 0.000 0.260 130 Q C -2.218 174.017 176.000 0.391 0.000 0.965 130 Q CA -1.804 54.061 55.803 0.103 0.000 0.898 130 Q CB 0.742 29.533 28.738 0.088 0.000 1.196 130 Q HN 0.525 nan 8.270 nan 0.000 0.402 131 P HA 0.049 nan 4.420 nan 0.000 0.271 131 P C -0.819 176.602 177.300 0.201 0.000 1.218 131 P CA 0.218 63.524 63.100 0.344 0.000 0.780 131 P CB 0.971 32.794 31.700 0.206 0.000 0.901 132 L N 1.017 122.291 121.223 0.086 0.000 2.299 132 L HA 0.667 5.005 4.340 -0.004 0.000 0.268 132 L C 0.875 177.741 176.870 -0.007 0.000 1.012 132 L CA -1.495 53.357 54.840 0.021 0.000 0.816 132 L CB 0.823 42.852 42.059 -0.050 0.000 1.355 132 L HN 0.321 nan 8.230 nan 0.000 0.457 133 A N 0.130 122.940 122.820 -0.017 0.000 2.483 133 A HA 0.073 4.391 4.320 -0.004 0.000 0.238 133 A C -0.371 177.229 177.584 0.027 0.000 1.070 133 A CA -0.124 51.929 52.037 0.025 0.000 0.770 133 A CB -0.096 18.929 19.000 0.042 0.000 1.008 133 A HN 0.742 nan 8.150 nan 0.000 0.497 134 D N 1.421 121.852 120.400 0.052 0.000 2.487 134 D HA 0.069 4.707 4.640 -0.004 0.000 0.243 134 D C 1.139 177.505 176.300 0.110 0.000 1.154 134 D CA 0.167 54.194 54.000 0.045 0.000 0.876 134 D CB 0.132 40.959 40.800 0.046 0.000 1.161 134 D HN 0.390 nan 8.370 nan 0.000 0.478 135 I N 2.687 123.312 120.570 0.092 0.000 2.185 135 I HA -0.275 3.893 4.170 -0.004 0.000 0.246 135 I C 2.173 178.439 176.117 0.247 0.000 1.088 135 I CA 1.379 62.797 61.300 0.198 0.000 1.347 135 I CB -0.322 37.714 38.000 0.060 0.000 1.041 135 I HN 0.677 nan 8.210 nan 0.000 0.415 136 E N 1.122 121.401 120.200 0.132 0.000 2.072 136 E HA -0.270 4.077 4.350 -0.004 0.000 0.190 136 E C 2.131 178.790 176.600 0.100 0.000 0.982 136 E CA 1.167 57.629 56.400 0.102 0.000 0.803 136 E CB -0.046 29.683 29.700 0.048 0.000 0.755 136 E HN 0.493 nan 8.360 nan 0.000 0.453 137 E N -0.177 120.086 120.200 0.105 0.000 2.038 137 E HA -0.238 4.109 4.350 -0.004 0.000 0.195 137 E C 1.953 178.615 176.600 0.104 0.000 1.000 137 E CA 1.350 57.807 56.400 0.095 0.000 0.803 137 E CB -0.337 29.431 29.700 0.113 0.000 0.750 137 E HN 0.331 nan 8.360 nan 0.000 0.448 138 F N 1.140 121.092 119.950 0.003 0.000 2.134 138 F HA -0.121 4.403 4.527 -0.004 0.000 0.299 138 F C 2.192 177.925 175.800 -0.112 0.000 1.097 138 F CA 1.567 59.502 58.000 -0.108 0.000 1.264 138 F CB -0.530 38.324 39.000 -0.244 0.000 1.001 138 F HN 0.143 nan 8.300 nan 0.000 0.479 139 A N 0.275 123.160 122.820 0.107 0.000 1.902 139 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 139 A C 2.302 179.853 177.584 -0.055 0.000 1.181 139 A CA 1.789 53.889 52.037 0.105 0.000 0.623 139 A CB -1.137 18.003 19.000 0.233 0.000 0.818 139 A HN 0.466 nan 8.150 nan 0.000 0.443 140 L N -0.952 120.239 121.223 -0.052 0.000 2.141 140 L HA -0.155 4.183 4.340 -0.004 0.000 0.209 140 L C 2.573 179.370 176.870 -0.121 0.000 1.094 140 L CA 1.717 56.504 54.840 -0.089 0.000 0.763 140 L CB -0.356 41.646 42.059 -0.096 0.000 0.908 140 L HN 0.521 nan 8.230 nan 0.000 0.437 141 K N 0.717 121.018 120.400 -0.166 0.000 2.025 141 K HA -0.182 4.136 4.320 -0.004 0.000 0.207 141 K C 2.061 178.507 176.600 -0.257 0.000 1.049 141 K CA 1.278 57.461 56.287 -0.173 0.000 0.933 141 K CB 0.060 32.377 32.500 -0.305 0.000 0.714 141 K HN 0.026 nan 8.250 nan 0.000 0.438 142 I N 2.041 122.362 120.570 -0.416 0.000 2.163 142 I HA -0.266 3.902 4.170 -0.004 0.000 0.243 142 I C 2.389 178.427 176.117 -0.132 0.000 1.085 142 I CA 1.545 62.659 61.300 -0.310 0.000 1.347 142 I CB -1.143 36.681 38.000 -0.294 0.000 1.044 142 I HN 0.352 nan 8.210 nan 0.000 0.408 143 K N 0.965 121.305 120.400 -0.099 0.000 2.026 143 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 143 K C 2.193 178.768 176.600 -0.041 0.000 1.048 143 K CA 1.628 57.884 56.287 -0.051 0.000 0.929 143 K CB -0.016 32.455 32.500 -0.048 0.000 0.713 143 K HN 0.256 nan 8.250 nan 0.000 0.439 144 A N 0.802 123.596 122.820 -0.042 0.000 1.940 144 A HA -0.202 4.116 4.320 -0.004 0.000 0.219 144 A C 2.444 180.036 177.584 0.012 0.000 1.176 144 A CA 1.782 53.827 52.037 0.014 0.000 0.631 144 A CB -0.994 18.090 19.000 0.139 0.000 0.814 144 A HN 0.556 nan 8.150 nan 0.000 0.446 145 C N -0.676 118.611 119.300 -0.021 0.000 2.453 145 C HA -0.030 4.428 4.460 -0.004 0.000 0.277 145 C C 2.749 177.740 174.990 0.002 0.000 1.262 145 C CA 1.141 60.144 59.018 -0.025 0.000 1.718 145 C CB -0.679 27.037 27.740 -0.040 0.000 2.031 145 C HN 0.507 nan 8.230 nan 0.000 0.480 146 K N 0.989 121.395 120.400 0.009 0.000 2.057 146 K HA -0.103 4.215 4.320 -0.004 0.000 0.207 146 K C 1.394 178.004 176.600 0.017 0.000 1.049 146 K CA 1.432 57.738 56.287 0.031 0.000 0.931 146 K CB -0.851 31.664 32.500 0.025 0.000 0.714 146 K HN 0.467 nan 8.250 nan 0.000 0.440 147 D N 0.455 120.856 120.400 0.002 0.000 2.263 147 D HA -0.090 4.548 4.640 -0.004 0.000 0.208 147 D C 1.646 177.943 176.300 -0.005 0.000 0.971 147 D CA 1.236 55.235 54.000 -0.002 0.000 0.867 147 D CB 0.011 40.806 40.800 -0.008 0.000 0.929 147 D HN 0.264 nan 8.370 nan 0.000 0.492 148 S N -0.902 114.791 115.700 -0.012 0.000 2.535 148 S HA 0.073 4.541 4.470 -0.004 0.000 0.214 148 S C 0.736 175.302 174.600 -0.057 0.000 0.980 148 S CA -0.454 57.729 58.200 -0.030 0.000 0.907 148 S CB 0.049 63.229 63.200 -0.034 0.000 0.790 148 S HN 0.109 nan 8.310 nan 0.000 0.510 149 Q N 1.819 121.589 119.800 -0.050 0.000 2.364 149 Q HA 0.223 4.561 4.340 -0.004 0.000 0.267 149 Q C 1.150 177.124 176.000 -0.044 0.000 0.999 149 Q CA 0.579 56.336 55.803 -0.077 0.000 0.886 149 Q CB 0.641 29.380 28.738 0.003 0.000 1.243 149 Q HN 0.567 nan 8.270 nan 0.000 0.415 150 T N -2.977 111.542 114.554 -0.060 0.000 3.037 150 T HA -0.013 4.335 4.350 -0.004 0.000 0.252 150 T C 0.234 174.933 174.700 -0.002 0.000 1.073 150 T CA 0.054 62.136 62.100 -0.030 0.000 1.091 150 T CB 0.331 69.175 68.868 -0.039 0.000 0.935 150 T HN 0.470 nan 8.240 nan 0.000 0.488 151 D N 2.265 122.672 120.400 0.012 0.000 2.329 151 D HA 0.349 4.987 4.640 -0.004 0.000 0.232 151 D C -2.003 174.351 176.300 0.090 0.000 1.088 151 D CA -2.649 51.386 54.000 0.058 0.000 0.835 151 D CB 2.109 42.964 40.800 0.092 0.000 1.078 151 D HN -0.076 nan 8.370 nan 0.000 0.495 152 P HA -0.080 nan 4.420 nan 0.000 0.218 152 P C 0.318 177.670 177.300 0.086 0.000 1.148 152 P CA 0.884 64.024 63.100 0.067 0.000 0.822 152 P CB 0.389 32.116 31.700 0.045 0.000 0.784 153 D N -2.190 118.265 120.400 0.092 0.000 2.340 153 D HA 0.022 4.660 4.640 -0.004 0.000 0.220 153 D C 0.377 176.737 176.300 0.100 0.000 1.039 153 D CA -0.051 53.997 54.000 0.079 0.000 0.866 153 D CB -0.609 40.225 40.800 0.057 0.000 0.913 153 D HN 0.137 nan 8.370 nan 0.000 0.523 154 F N 1.429 121.387 119.950 0.013 0.000 2.563 154 F HA 0.023 4.548 4.527 -0.004 0.000 0.363 154 F C 0.228 176.035 175.800 0.013 0.000 1.123 154 F CA -0.582 57.425 58.000 0.012 0.000 1.307 154 F CB 0.425 39.428 39.000 0.005 0.000 1.115 154 F HN -0.105 nan 8.300 nan 0.000 0.592 155 C N 7.246 126.165 119.300 -0.635 0.000 2.355 155 C HA 0.537 4.994 4.460 -0.004 0.000 0.332 155 C C -0.266 174.524 174.990 -0.333 0.000 1.255 155 C CA -0.998 57.805 59.018 -0.358 0.000 1.792 155 C CB 0.361 27.936 27.740 -0.276 0.000 2.300 155 C HN 0.428 nan 8.230 nan 0.000 0.515 156 I N 4.038 124.560 120.570 -0.080 0.000 2.382 156 I HA 0.332 4.499 4.170 -0.004 0.000 0.285 156 I C -0.148 175.965 176.117 -0.007 0.000 1.007 156 I CA -0.184 61.109 61.300 -0.013 0.000 1.142 156 I CB 1.287 39.312 38.000 0.040 0.000 1.289 156 I HN 0.338 nan 8.210 nan 0.000 0.453 157 V N 5.813 125.725 119.914 -0.003 0.000 2.394 157 V HA 0.622 4.740 4.120 -0.004 0.000 0.282 157 V C 0.518 176.649 176.094 0.062 0.000 1.031 157 V CA -0.710 61.605 62.300 0.026 0.000 0.881 157 V CB 1.640 33.475 31.823 0.020 0.000 0.982 157 V HN 0.822 nan 8.190 nan 0.000 0.451 158 A N 5.516 128.395 122.820 0.098 0.000 2.249 158 A HA 0.628 4.946 4.320 -0.004 0.000 0.314 158 A C 0.098 177.755 177.584 0.122 0.000 1.290 158 A CA -0.587 51.556 52.037 0.178 0.000 0.893 158 A CB 0.293 19.468 19.000 0.291 0.000 1.165 158 A HN 0.841 nan 8.150 nan 0.000 0.530 159 R N 3.031 123.571 120.500 0.067 0.000 2.265 159 R HA 0.471 4.808 4.340 -0.004 0.000 0.314 159 R C -1.282 174.985 176.300 -0.054 0.000 1.053 159 R CA -0.253 55.840 56.100 -0.011 0.000 0.931 159 R CB 0.687 30.985 30.300 -0.004 0.000 1.024 159 R HN 0.436 nan 8.270 nan 0.000 0.457 160 V N 5.294 125.176 119.914 -0.053 0.000 2.364 160 V HA 0.112 4.230 4.120 -0.004 0.000 0.272 160 V C 0.629 176.688 176.094 -0.059 0.000 1.036 160 V CA -0.283 61.981 62.300 -0.061 0.000 0.880 160 V CB 1.442 33.166 31.823 -0.164 0.000 0.991 160 V HN 0.860 nan 8.190 nan 0.000 0.460 161 E N 3.122 123.290 120.200 -0.052 0.000 2.479 161 E HA 0.111 4.459 4.350 -0.004 0.000 0.193 161 E C 1.970 178.604 176.600 0.057 0.000 1.049 161 E CA 0.633 57.040 56.400 0.012 0.000 0.870 161 E CB 0.519 30.221 29.700 0.004 0.000 0.944 161 E HN 0.813 nan 8.360 nan 0.000 0.492 162 A N 0.925 123.738 122.820 -0.013 0.000 1.884 162 A HA -0.228 4.089 4.320 -0.004 0.000 0.219 162 A C 1.850 179.475 177.584 0.069 0.000 1.197 162 A CA 1.469 53.520 52.037 0.022 0.000 0.637 162 A CB -0.804 18.063 19.000 -0.222 0.000 0.827 162 A HN 0.172 nan 8.150 nan 0.000 0.450 163 F N -0.185 119.802 119.950 0.062 0.000 2.102 163 F HA -0.102 4.422 4.527 -0.005 0.000 0.298 163 F C 2.257 178.055 175.800 -0.003 0.000 1.105 163 F CA 1.198 59.213 58.000 0.024 0.000 1.239 163 F CB -0.579 38.405 39.000 -0.026 0.000 0.991 163 F HN 0.122 nan 8.300 nan 0.000 0.474 164 I N -0.285 120.394 120.570 0.181 0.000 2.286 164 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 164 I C 2.417 178.571 176.117 0.061 0.000 1.115 164 I CA 1.260 62.607 61.300 0.078 0.000 1.392 164 I CB -0.739 37.291 38.000 0.051 0.000 1.065 164 I HN 0.086 nan 8.210 nan 0.000 0.418 165 A N 0.124 123.005 122.820 0.102 0.000 2.209 165 A HA 0.184 4.501 4.320 -0.004 0.000 0.212 165 A C 1.912 179.395 177.584 -0.168 0.000 1.158 165 A CA 1.099 53.183 52.037 0.079 0.000 0.742 165 A CB -0.562 18.625 19.000 0.311 0.000 0.790 165 A HN 0.610 nan 8.150 nan 0.000 0.472 166 G N -3.049 105.657 108.800 -0.157 0.000 2.195 166 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.224 166 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.224 166 G C 0.001 174.660 174.900 -0.401 0.000 0.990 166 G CA -0.061 44.851 45.100 -0.313 0.000 0.639 166 G HN 0.448 nan 8.290 nan 0.000 0.514 167 W N 0.576 121.870 121.300 -0.011 0.000 2.141 167 W HA 0.619 5.277 4.660 -0.004 0.000 0.354 167 W C 1.184 177.669 176.519 -0.055 0.000 1.297 167 W CA 0.213 57.531 57.345 -0.046 0.000 1.380 167 W CB 0.376 29.779 29.460 -0.094 0.000 1.168 167 W HN 0.363 nan 8.180 nan 0.000 0.639 168 G N -0.130 108.784 108.800 0.191 0.000 2.531 168 G HA2 0.284 4.242 3.960 -0.004 0.000 0.281 168 G HA3 0.284 4.242 3.960 -0.004 0.000 0.281 168 G C 0.111 174.952 174.900 -0.098 0.000 1.382 168 G CA -0.638 44.531 45.100 0.115 0.000 1.045 168 G HN 0.576 nan 8.290 nan 0.000 0.533 169 L N -0.467 120.808 121.223 0.086 0.000 2.042 169 L HA -0.054 4.283 4.340 -0.004 0.000 0.210 169 L C 2.146 179.020 176.870 0.008 0.000 1.076 169 L CA 2.355 57.242 54.840 0.077 0.000 0.749 169 L CB -0.581 41.672 42.059 0.323 0.000 0.893 169 L HN 0.475 nan 8.230 nan 0.000 0.432 170 D N -0.270 120.150 120.400 0.034 0.000 2.116 170 D HA -0.221 4.417 4.640 -0.004 0.000 0.193 170 D C 2.079 178.360 176.300 -0.030 0.000 0.998 170 D CA 1.500 55.513 54.000 0.021 0.000 0.836 170 D CB -0.156 40.662 40.800 0.029 0.000 0.951 170 D HN 0.491 nan 8.370 nan 0.000 0.449 171 E N 0.399 120.558 120.200 -0.068 0.000 2.106 171 E HA -0.083 4.265 4.350 -0.004 0.000 0.192 171 E C 2.025 178.507 176.600 -0.197 0.000 0.984 171 E CA 0.631 56.949 56.400 -0.137 0.000 0.806 171 E CB 0.021 29.637 29.700 -0.140 0.000 0.750 171 E HN 0.166 nan 8.360 nan 0.000 0.458 172 A N 0.958 123.608 122.820 -0.284 0.000 1.933 172 A HA -0.162 4.156 4.320 -0.004 0.000 0.218 172 A C 2.187 179.718 177.584 -0.089 0.000 1.175 172 A CA 1.048 52.864 52.037 -0.368 0.000 0.628 172 A CB -0.483 18.016 19.000 -0.834 0.000 0.814 172 A HN 0.259 nan 8.150 nan 0.000 0.444 173 L N -0.199 121.076 121.223 0.087 0.000 2.027 173 L HA -0.094 4.244 4.340 -0.004 0.000 0.206 173 L C 2.258 179.194 176.870 0.111 0.000 1.074 173 L CA 2.127 57.120 54.840 0.255 0.000 0.745 173 L CB -0.435 41.732 42.059 0.181 0.000 0.898 173 L HN 0.319 nan 8.230 nan 0.000 0.433 174 K N -0.676 119.718 120.400 -0.011 0.000 2.009 174 K HA -0.178 4.139 4.320 -0.004 0.000 0.210 174 K C 2.125 178.616 176.600 -0.181 0.000 1.049 174 K CA 1.686 57.931 56.287 -0.070 0.000 0.929 174 K CB -0.287 32.153 32.500 -0.100 0.000 0.714 174 K HN 0.314 nan 8.250 nan 0.000 0.440 175 R N 0.650 120.970 120.500 -0.300 0.000 2.073 175 R HA -0.073 4.265 4.340 -0.004 0.000 0.234 175 R C 2.450 178.198 176.300 -0.919 0.000 1.134 175 R CA 1.440 57.126 56.100 -0.690 0.000 0.952 175 R CB -0.939 29.053 30.300 -0.513 0.000 0.850 175 R HN 0.226 nan 8.270 nan 0.000 0.433 176 A N 1.995 124.586 122.820 -0.381 0.000 1.883 176 A HA -0.214 4.104 4.320 -0.004 0.000 0.217 176 A C 2.133 179.796 177.584 0.131 0.000 1.186 176 A CA 1.679 53.627 52.037 -0.148 0.000 0.624 176 A CB -0.447 18.472 19.000 -0.135 0.000 0.822 176 A HN 0.431 nan 8.150 nan 0.000 0.444 177 E N -0.339 120.006 120.200 0.241 0.000 2.077 177 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 177 E C 2.341 179.001 176.600 0.100 0.000 0.989 177 E CA 0.922 57.481 56.400 0.265 0.000 0.800 177 E CB -0.322 29.473 29.700 0.159 0.000 0.746 177 E HN 0.627 nan 8.360 nan 0.000 0.452 178 A N 0.952 123.737 122.820 -0.059 0.000 1.902 178 A HA -0.193 4.124 4.320 -0.004 0.000 0.217 178 A C 1.828 179.502 177.584 0.149 0.000 1.181 178 A CA 1.381 53.399 52.037 -0.033 0.000 0.623 178 A CB -0.684 18.231 19.000 -0.142 0.000 0.818 178 A HN 0.245 nan 8.150 nan 0.000 0.443 179 Y N -0.676 119.717 120.300 0.155 0.000 2.337 179 Y HA -0.010 4.538 4.550 -0.004 0.000 0.293 179 Y C 2.405 178.386 175.900 0.135 0.000 1.123 179 Y CA 1.052 59.242 58.100 0.150 0.000 1.201 179 Y CB -0.859 37.728 38.460 0.212 0.000 1.011 179 Y HN 0.337 nan 8.280 nan 0.000 0.545 180 R N 1.255 121.946 120.500 0.318 0.000 2.066 180 R HA -0.090 4.248 4.340 -0.004 0.000 0.232 180 R C 1.630 178.034 176.300 0.174 0.000 1.131 180 R CA 1.618 57.886 56.100 0.280 0.000 0.955 180 R CB -0.678 29.875 30.300 0.422 0.000 0.851 180 R HN 0.189 nan 8.270 nan 0.000 0.432 181 N N 0.560 119.345 118.700 0.142 0.000 2.223 181 N HA -0.118 4.620 4.740 -0.004 0.000 0.185 181 N C 1.321 176.879 175.510 0.078 0.000 1.016 181 N CA 1.520 54.620 53.050 0.083 0.000 0.863 181 N CB -0.382 38.141 38.487 0.059 0.000 0.983 181 N HN 0.382 nan 8.380 nan 0.000 0.429 182 A N -0.273 122.612 122.820 0.108 0.000 2.168 182 A HA 0.323 4.641 4.320 -0.004 0.000 0.215 182 A C 1.531 179.147 177.584 0.054 0.000 1.152 182 A CA 1.249 53.330 52.037 0.074 0.000 0.716 182 A CB -0.234 18.817 19.000 0.086 0.000 0.794 182 A HN 0.369 nan 8.150 nan 0.000 0.465 183 G N -2.641 106.204 108.800 0.076 0.000 2.183 183 G HA2 0.223 4.181 3.960 -0.004 0.000 0.168 183 G HA3 0.223 4.181 3.960 -0.004 0.000 0.168 183 G C 0.309 175.251 174.900 0.070 0.000 1.008 183 G CA 0.008 45.145 45.100 0.061 0.000 0.677 183 G HN 1.433 nan 8.290 nan 0.000 0.498 184 A N 0.447 123.327 122.820 0.099 0.000 2.511 184 A HA 0.483 4.800 4.320 -0.004 0.000 0.242 184 A C 1.168 178.810 177.584 0.096 0.000 1.069 184 A CA 0.885 52.980 52.037 0.097 0.000 0.763 184 A CB 0.238 19.328 19.000 0.151 0.000 1.001 184 A HN 0.274 nan 8.150 nan 0.000 0.498 185 D N 0.725 121.162 120.400 0.061 0.000 2.317 185 D HA 0.258 4.895 4.640 -0.004 0.000 0.211 185 D C 0.623 176.963 176.300 0.066 0.000 0.966 185 D CA 1.652 55.683 54.000 0.051 0.000 0.876 185 D CB 0.215 41.021 40.800 0.010 0.000 0.927 185 D HN 0.744 nan 8.370 nan 0.000 0.519 186 A N 0.183 123.048 122.820 0.075 0.000 2.586 186 A HA 0.480 4.798 4.320 -0.004 0.000 0.291 186 A C -1.770 175.850 177.584 0.060 0.000 1.062 186 A CA -0.645 51.437 52.037 0.074 0.000 0.666 186 A CB 1.215 20.225 19.000 0.017 0.000 1.281 186 A HN -0.058 nan 8.150 nan 0.000 0.421 187 I N 1.285 121.862 120.570 0.011 0.000 2.406 187 I HA 0.399 4.567 4.170 -0.004 0.000 0.290 187 I C -0.469 175.552 176.117 -0.161 0.000 0.999 187 I CA -0.399 60.855 61.300 -0.077 0.000 1.124 187 I CB 1.330 39.182 38.000 -0.248 0.000 1.289 187 I HN 0.677 nan 8.210 nan 0.000 0.441 188 L N 7.243 128.381 121.223 -0.142 0.000 2.255 188 L HA 0.432 4.770 4.340 -0.004 0.000 0.289 188 L C -0.503 176.237 176.870 -0.216 0.000 1.046 188 L CA -0.547 54.181 54.840 -0.187 0.000 0.816 188 L CB 0.927 42.892 42.059 -0.158 0.000 1.197 188 L HN 0.550 nan 8.230 nan 0.000 0.427 189 M N 5.226 124.664 119.600 -0.271 0.000 2.088 189 M HA 0.367 4.844 4.480 -0.004 0.000 0.346 189 M C -1.075 175.202 176.300 -0.039 0.000 1.111 189 M CA -0.006 55.125 55.300 -0.282 0.000 1.017 189 M CB 0.499 32.775 32.600 -0.540 0.000 1.568 189 M HN 0.526 nan 8.290 nan 0.000 0.445 190 H N 1.916 120.937 119.070 -0.081 0.000 2.731 190 H HA 0.892 5.445 4.556 -0.004 0.000 0.368 190 H C -1.221 174.147 175.328 0.068 0.000 1.168 190 H CA -0.556 55.489 56.048 -0.007 0.000 1.181 190 H CB 1.695 31.451 29.762 -0.011 0.000 1.743 190 H HN 0.747 nan 8.280 nan 0.000 0.547 191 S N 1.502 117.026 115.700 -0.293 0.000 2.607 191 S HA 0.342 4.810 4.470 -0.004 0.000 0.273 191 S C -0.703 173.699 174.600 -0.332 0.000 1.148 191 S CA -0.793 57.274 58.200 -0.222 0.000 0.833 191 S CB 1.438 64.503 63.200 -0.226 0.000 1.130 191 S HN 0.759 nan 8.310 nan 0.000 0.470 192 K N 0.729 121.032 120.400 -0.162 0.000 2.576 192 K HA 0.381 4.698 4.320 -0.004 0.000 0.209 192 K C -0.189 176.393 176.600 -0.029 0.000 1.049 192 K CA -0.667 55.558 56.287 -0.104 0.000 1.140 192 K CB -0.045 32.419 32.500 -0.061 0.000 0.871 192 K HN 0.369 nan 8.250 nan 0.000 0.479 193 K N 0.444 120.831 120.400 -0.023 0.000 2.087 193 K HA 0.342 4.660 4.320 -0.004 0.000 0.255 193 K C 0.302 176.963 176.600 0.101 0.000 0.988 193 K CA -0.260 56.029 56.287 0.003 0.000 0.915 193 K CB 1.490 33.948 32.500 -0.069 0.000 1.043 193 K HN 0.171 nan 8.250 nan 0.000 0.457 194 A N 1.817 124.688 122.820 0.084 0.000 2.370 194 A HA 0.047 4.365 4.320 -0.004 0.000 0.238 194 A C -0.527 177.135 177.584 0.129 0.000 1.289 194 A CA 0.238 52.351 52.037 0.128 0.000 0.885 194 A CB -0.747 18.296 19.000 0.072 0.000 0.961 194 A HN 0.821 nan 8.150 nan 0.000 0.499 195 D N -2.823 117.624 120.400 0.079 0.000 2.596 195 D HA 0.443 5.081 4.640 -0.004 0.000 0.234 195 D C -2.762 173.396 176.300 -0.236 0.000 1.181 195 D CA -1.656 52.343 54.000 -0.001 0.000 0.856 195 D CB 1.420 42.197 40.800 -0.038 0.000 1.498 195 D HN -0.140 nan 8.370 nan 0.000 0.446 196 P HA 0.011 nan 4.420 nan 0.000 0.253 196 P C 0.773 177.890 177.300 -0.305 0.000 1.459 196 P CA -0.034 62.716 63.100 -0.584 0.000 0.908 196 P CB 0.146 31.709 31.700 -0.230 0.000 1.470 197 S N -0.307 115.255 115.700 -0.230 0.000 2.383 197 S HA -0.180 4.288 4.470 -0.004 0.000 0.229 197 S C 1.524 175.972 174.600 -0.254 0.000 1.030 197 S CA 1.285 59.383 58.200 -0.171 0.000 1.002 197 S CB -0.982 62.140 63.200 -0.129 0.000 0.829 197 S HN 0.036 nan 8.310 nan 0.000 0.467 198 D N 1.598 121.742 120.400 -0.428 0.000 2.144 198 D HA 0.014 4.652 4.640 -0.004 0.000 0.200 198 D C 2.009 178.023 176.300 -0.477 0.000 0.978 198 D CA 0.849 54.387 54.000 -0.769 0.000 0.833 198 D CB -0.220 39.819 40.800 -1.267 0.000 0.961 198 D HN 0.376 nan 8.370 nan 0.000 0.470 199 I N 1.317 121.696 120.570 -0.318 0.000 2.252 199 I HA -0.159 4.009 4.170 -0.004 0.000 0.245 199 I C 2.119 178.231 176.117 -0.007 0.000 1.102 199 I CA 0.992 62.219 61.300 -0.120 0.000 1.385 199 I CB -1.090 36.805 38.000 -0.175 0.000 1.064 199 I HN 0.065 nan 8.210 nan 0.000 0.414 200 E N 1.330 121.501 120.200 -0.049 0.000 2.077 200 E HA -0.164 4.184 4.350 -0.004 0.000 0.193 200 E C 2.347 178.967 176.600 0.033 0.000 0.989 200 E CA 1.425 57.827 56.400 0.003 0.000 0.800 200 E CB -0.185 29.533 29.700 0.029 0.000 0.746 200 E HN 0.490 nan 8.360 nan 0.000 0.452 201 A N 0.960 123.796 122.820 0.027 0.000 1.898 201 A HA -0.165 4.152 4.320 -0.004 0.000 0.216 201 A C 1.990 179.666 177.584 0.154 0.000 1.181 201 A CA 1.045 53.129 52.037 0.079 0.000 0.620 201 A CB -0.641 18.407 19.000 0.080 0.000 0.819 201 A HN 0.329 nan 8.150 nan 0.000 0.442 202 F N 0.004 120.012 119.950 0.096 0.000 2.113 202 F HA -0.137 4.388 4.527 -0.002 0.000 0.297 202 F C 2.179 178.056 175.800 0.128 0.000 1.103 202 F CA 1.748 59.840 58.000 0.153 0.000 1.248 202 F CB -0.172 38.931 39.000 0.172 0.000 0.999 202 F HN 0.071 nan 8.300 nan 0.000 0.475 203 M N 0.598 120.236 119.600 0.063 0.000 2.149 203 M HA -0.203 4.274 4.480 -0.004 0.000 0.261 203 M C 2.025 178.317 176.300 -0.014 0.000 1.064 203 M CA 1.554 56.868 55.300 0.023 0.000 1.102 203 M CB -1.249 31.400 32.600 0.082 0.000 1.369 203 M HN 0.174 nan 8.290 nan 0.000 0.408 204 K N -0.289 120.105 120.400 -0.010 0.000 2.057 204 K HA -0.024 4.293 4.320 -0.004 0.000 0.206 204 K C 2.007 178.584 176.600 -0.038 0.000 1.050 204 K CA 1.446 57.728 56.287 -0.009 0.000 0.935 204 K CB -0.148 32.359 32.500 0.011 0.000 0.715 204 K HN 0.301 nan 8.250 nan 0.000 0.439 205 A N 0.746 123.523 122.820 -0.070 0.000 2.016 205 A HA -0.123 4.194 4.320 -0.004 0.000 0.217 205 A C 1.802 179.319 177.584 -0.112 0.000 1.162 205 A CA 0.309 52.300 52.037 -0.077 0.000 0.662 205 A CB -0.720 18.258 19.000 -0.036 0.000 0.812 205 A HN 0.574 nan 8.150 nan 0.000 0.450 206 W N 0.386 121.360 121.300 -0.542 0.000 2.358 206 W HA -0.187 4.473 4.660 -0.000 0.000 0.303 206 W C 0.279 176.648 176.519 -0.250 0.000 1.208 206 W CA 1.345 58.356 57.345 -0.557 0.000 1.274 206 W CB -0.045 28.957 29.460 -0.762 0.000 1.138 206 W HN 0.489 nan 8.180 nan 0.000 0.515 207 N N 1.432 120.046 118.700 -0.143 0.000 2.756 207 N HA -0.283 4.454 4.740 -0.004 0.000 0.248 207 N C -0.163 175.143 175.510 -0.339 0.000 1.062 207 N CA 1.488 54.412 53.050 -0.210 0.000 0.696 207 N CB -2.043 36.317 38.487 -0.210 0.000 0.946 207 N HN 0.433 nan 8.380 nan 0.000 0.548 208 N N 0.053 118.584 118.700 -0.281 0.000 2.708 208 N HA -0.241 4.496 4.740 -0.004 0.000 0.251 208 N C 0.722 175.950 175.510 -0.469 0.000 1.017 208 N CA 1.630 54.538 53.050 -0.236 0.000 0.742 208 N CB -0.724 37.712 38.487 -0.085 0.000 0.943 208 N HN 0.676 nan 8.380 nan 0.000 0.539 209 Q N -1.213 117.907 119.800 -1.134 0.000 2.488 209 Q HA 0.177 4.515 4.340 -0.004 0.000 0.211 209 Q C 1.024 176.771 176.000 -0.422 0.000 0.967 209 Q CA 0.870 56.116 55.803 -0.928 0.000 0.926 209 Q CB 0.341 28.214 28.738 -1.443 0.000 0.992 209 Q HN 0.573 nan 8.270 nan 0.000 0.506 210 G N 0.368 109.163 108.800 -0.008 0.000 2.387 210 G HA2 0.269 4.227 3.960 -0.004 0.000 0.294 210 G HA3 0.269 4.227 3.960 -0.004 0.000 0.294 210 G C -3.222 171.986 174.900 0.513 0.000 1.509 210 G CA -1.194 44.119 45.100 0.355 0.000 0.806 210 G HN -0.282 nan 8.290 nan 0.000 0.546 211 P HA 0.351 nan 4.420 nan 0.000 0.266 211 P C -0.349 177.047 177.300 0.161 0.000 1.195 211 P CA -0.164 63.044 63.100 0.180 0.000 0.768 211 P CB 1.169 32.920 31.700 0.084 0.000 0.838 212 V N 4.431 124.395 119.914 0.083 0.000 2.495 212 V HA 0.343 4.461 4.120 -0.004 0.000 0.298 212 V C 0.078 176.107 176.094 -0.108 0.000 1.031 212 V CA -0.615 61.664 62.300 -0.035 0.000 0.871 212 V CB 2.260 34.068 31.823 -0.025 0.000 0.988 212 V HN 0.202 nan 8.190 nan 0.000 0.432 213 V N 6.017 125.830 119.914 -0.169 0.000 2.581 213 V HA 0.636 4.754 4.120 -0.004 0.000 0.303 213 V C -0.168 175.753 176.094 -0.287 0.000 1.041 213 V CA -0.473 61.681 62.300 -0.243 0.000 0.907 213 V CB 1.726 33.401 31.823 -0.246 0.000 0.994 213 V HN 0.832 nan 8.190 nan 0.000 0.442 214 I N 1.537 121.891 120.570 -0.360 0.000 3.042 214 I HA 0.851 5.019 4.170 -0.004 0.000 0.310 214 I C -1.282 174.565 176.117 -0.451 0.000 1.117 214 I CA -1.084 60.014 61.300 -0.337 0.000 1.003 214 I CB 2.627 40.442 38.000 -0.308 0.000 1.228 214 I HN 0.253 nan 8.210 nan 0.000 0.443 215 V N 3.597 123.294 119.914 -0.361 0.000 2.357 215 V HA 0.379 4.497 4.120 -0.004 0.000 0.281 215 V C -2.020 173.886 176.094 -0.313 0.000 1.015 215 V CA -0.836 61.214 62.300 -0.417 0.000 0.827 215 V CB 1.394 32.870 31.823 -0.579 0.000 1.018 215 V HN 0.706 nan 8.190 nan 0.000 0.432 216 P HA 0.102 nan 4.420 nan 0.000 0.249 216 P C 1.087 178.120 177.300 -0.444 0.000 1.544 216 P CA -0.018 62.532 63.100 -0.917 0.000 0.932 216 P CB 0.255 31.704 31.700 -0.418 0.000 1.524 217 T N 0.379 114.862 114.554 -0.118 0.000 2.665 217 T HA -0.161 4.187 4.350 -0.004 0.000 0.268 217 T C 1.728 176.529 174.700 0.169 0.000 1.035 217 T CA 1.396 63.573 62.100 0.129 0.000 1.151 217 T CB -0.242 68.708 68.868 0.136 0.000 0.862 217 T HN 0.201 nan 8.240 nan 0.000 0.438 218 K N 1.168 121.611 120.400 0.072 0.000 2.228 218 K HA 0.005 4.323 4.320 -0.004 0.000 0.202 218 K C 1.072 177.809 176.600 0.228 0.000 1.051 218 K CA 0.807 57.204 56.287 0.184 0.000 0.960 218 K CB -0.164 32.450 32.500 0.189 0.000 0.743 218 K HN 0.746 nan 8.250 nan 0.000 0.458 219 Y N -1.167 119.251 120.300 0.196 0.000 2.722 219 Y HA 0.205 4.752 4.550 -0.004 0.000 0.314 219 Y C 1.017 177.012 175.900 0.157 0.000 1.008 219 Y CA -1.657 56.510 58.100 0.111 0.000 1.294 219 Y CB -1.207 37.333 38.460 0.133 0.000 1.231 219 Y HN 0.006 nan 8.280 nan 0.000 0.558 220 Y N -0.285 120.090 120.300 0.125 0.000 2.483 220 Y HA 0.030 4.578 4.550 -0.004 0.000 0.291 220 Y C 1.353 177.353 175.900 0.167 0.000 1.143 220 Y CA 0.578 58.771 58.100 0.155 0.000 1.289 220 Y CB -0.208 38.316 38.460 0.107 0.000 0.983 220 Y HN 0.105 nan 8.280 nan 0.000 0.556 221 K N 0.354 120.527 120.400 -0.379 0.000 2.432 221 K HA 0.052 4.370 4.320 -0.004 0.000 0.196 221 K C 0.252 176.834 176.600 -0.031 0.000 1.038 221 K CA 0.511 56.664 56.287 -0.223 0.000 0.986 221 K CB -0.034 32.266 32.500 -0.334 0.000 0.782 221 K HN 0.184 nan 8.250 nan 0.000 0.485 222 T N 3.659 118.257 114.554 0.073 0.000 2.853 222 T HA 0.096 4.444 4.350 -0.004 0.000 0.298 222 T C -2.437 172.228 174.700 -0.058 0.000 0.978 222 T CA -1.109 61.021 62.100 0.049 0.000 1.152 222 T CB 0.791 69.796 68.868 0.229 0.000 0.914 222 T HN -0.054 nan 8.240 nan 0.000 0.539 223 P HA 0.080 nan 4.420 nan 0.000 0.264 223 P C 0.950 178.113 177.300 -0.228 0.000 1.183 223 P CA 0.031 63.074 63.100 -0.095 0.000 0.763 223 P CB 0.394 32.047 31.700 -0.078 0.000 0.807 224 T N 0.422 114.948 114.554 -0.047 0.000 2.833 224 T HA -0.139 4.209 4.350 -0.004 0.000 0.269 224 T C 1.193 175.916 174.700 0.038 0.000 1.054 224 T CA 1.283 63.419 62.100 0.060 0.000 1.135 224 T CB -0.509 68.604 68.868 0.410 0.000 0.869 224 T HN 0.465 nan 8.240 nan 0.000 0.466 225 D N 0.319 120.748 120.400 0.048 0.000 2.221 225 D HA -0.118 4.520 4.640 -0.004 0.000 0.204 225 D C 1.728 178.063 176.300 0.059 0.000 0.982 225 D CA 0.845 54.890 54.000 0.074 0.000 0.857 225 D CB -0.336 40.500 40.800 0.061 0.000 0.934 225 D HN 0.587 nan 8.370 nan 0.000 0.475 226 H N -0.746 118.218 119.070 -0.176 0.000 2.421 226 H HA -0.139 4.415 4.556 -0.004 0.000 0.298 226 H C 1.676 176.973 175.328 -0.053 0.000 1.087 226 H CA 0.846 56.792 56.048 -0.170 0.000 1.330 226 H CB 0.085 29.675 29.762 -0.286 0.000 1.388 226 H HN 0.059 nan 8.280 nan 0.000 0.526 227 F N 0.836 120.808 119.950 0.036 0.000 2.259 227 F HA -0.020 4.504 4.527 -0.005 0.000 0.298 227 F C 2.648 178.425 175.800 -0.039 0.000 1.088 227 F CA 0.649 58.618 58.000 -0.051 0.000 1.358 227 F CB -0.554 38.457 39.000 0.019 0.000 1.040 227 F HN 0.064 nan 8.300 nan 0.000 0.505 228 R N 0.280 120.880 120.500 0.167 0.000 2.075 228 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 228 R C 1.745 178.086 176.300 0.069 0.000 1.126 228 R CA 1.500 57.661 56.100 0.102 0.000 0.963 228 R CB -0.564 29.797 30.300 0.102 0.000 0.858 228 R HN 0.187 nan 8.270 nan 0.000 0.435 229 D N 0.779 121.218 120.400 0.064 0.000 2.123 229 D HA -0.161 4.477 4.640 -0.004 0.000 0.196 229 D C 1.797 178.115 176.300 0.031 0.000 0.992 229 D CA 1.405 55.439 54.000 0.056 0.000 0.833 229 D CB -0.113 40.745 40.800 0.097 0.000 0.954 229 D HN 0.209 nan 8.370 nan 0.000 0.455 230 M N -0.740 118.856 119.600 -0.007 0.000 2.630 230 M HA 0.062 4.539 4.480 -0.004 0.000 0.254 230 M C 1.072 177.394 176.300 0.037 0.000 1.092 230 M CA 0.914 56.211 55.300 -0.006 0.000 1.087 230 M CB 0.166 32.735 32.600 -0.050 0.000 1.453 230 M HN 0.127 nan 8.290 nan 0.000 0.509 231 G N 1.075 109.901 108.800 0.044 0.000 2.149 231 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.235 231 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.235 231 G C -0.052 174.880 174.900 0.053 0.000 1.018 231 G CA -0.291 44.839 45.100 0.050 0.000 0.728 231 G HN 0.308 nan 8.290 nan 0.000 0.508 232 V N 0.750 120.686 119.914 0.037 0.000 2.572 232 V HA 0.387 4.505 4.120 -0.004 0.000 0.291 232 V C 1.723 177.786 176.094 -0.052 0.000 1.039 232 V CA 1.086 63.380 62.300 -0.010 0.000 1.055 232 V CB 1.451 33.243 31.823 -0.052 0.000 0.969 232 V HN 0.531 nan 8.190 nan 0.000 0.482 233 S N 4.363 120.025 115.700 -0.063 0.000 2.377 233 S HA 0.141 4.609 4.470 -0.004 0.000 0.223 233 S C 0.575 175.066 174.600 -0.182 0.000 1.030 233 S CA 0.778 58.927 58.200 -0.085 0.000 0.970 233 S CB -0.004 63.172 63.200 -0.041 0.000 0.830 233 S HN 0.689 nan 8.310 nan 0.000 0.473 234 M N 1.001 120.459 119.600 -0.238 0.000 2.484 234 M HA 0.529 5.007 4.480 -0.004 0.000 0.289 234 M C -2.227 173.803 176.300 -0.450 0.000 1.206 234 M CA -0.578 54.515 55.300 -0.345 0.000 0.892 234 M CB 2.192 34.638 32.600 -0.257 0.000 1.712 234 M HN -0.064 nan 8.290 nan 0.000 0.462 235 V N 4.760 124.320 119.914 -0.590 0.000 2.555 235 V HA 0.562 4.680 4.120 -0.004 0.000 0.302 235 V C -0.569 175.069 176.094 -0.759 0.000 1.038 235 V CA -0.587 61.292 62.300 -0.702 0.000 0.887 235 V CB 2.074 33.436 31.823 -0.768 0.000 0.991 235 V HN 0.739 nan 8.190 nan 0.000 0.434 236 I N 3.593 123.690 120.570 -0.789 0.000 2.378 236 I HA 0.336 4.504 4.170 -0.004 0.000 0.291 236 I C -0.899 174.866 176.117 -0.585 0.000 0.992 236 I CA -0.264 60.590 61.300 -0.744 0.000 1.154 236 I CB 1.540 38.935 38.000 -1.009 0.000 1.315 236 I HN 0.657 nan 8.210 nan 0.000 0.448 237 W N 5.654 126.883 121.300 -0.119 0.000 2.292 237 W HA 0.427 5.085 4.660 -0.003 0.000 0.352 237 W C 1.187 177.768 176.519 0.104 0.000 0.962 237 W CA -0.718 56.631 57.345 0.006 0.000 1.496 237 W CB 0.989 30.410 29.460 -0.064 0.000 1.381 237 W HN 0.635 nan 8.180 nan 0.000 0.363 238 A N 2.800 125.766 122.820 0.242 0.000 2.019 238 A HA -0.238 4.079 4.320 -0.004 0.000 0.219 238 A C 1.354 179.101 177.584 0.271 0.000 1.164 238 A CA 2.056 54.209 52.037 0.193 0.000 0.644 238 A CB -0.261 18.763 19.000 0.040 0.000 0.805 238 A HN 0.714 nan 8.150 nan 0.000 0.449 239 N N -3.463 115.257 118.700 0.033 0.000 2.093 239 N HA 0.057 4.795 4.740 -0.004 0.000 0.226 239 N C 0.112 175.490 175.510 -0.220 0.000 1.388 239 N CA 0.150 53.158 53.050 -0.070 0.000 0.752 239 N CB -1.100 37.320 38.487 -0.112 0.000 1.240 239 N HN 0.366 nan 8.380 nan 0.000 0.529 240 H N -0.344 118.773 119.070 0.079 0.000 2.495 240 H HA 0.240 4.794 4.556 -0.004 0.000 0.287 240 H C 1.266 176.616 175.328 0.036 0.000 1.033 240 H CA 0.931 56.995 56.048 0.027 0.000 1.307 240 H CB 0.121 29.876 29.762 -0.012 0.000 1.401 240 H HN 0.234 nan 8.280 nan 0.000 0.555 241 N N 0.321 119.121 118.700 0.166 0.000 2.216 241 N HA -0.088 4.650 4.740 -0.004 0.000 0.183 241 N C 1.898 177.506 175.510 0.164 0.000 1.017 241 N CA 0.516 53.668 53.050 0.169 0.000 0.861 241 N CB -0.223 38.380 38.487 0.193 0.000 0.986 241 N HN 0.265 nan 8.380 nan 0.000 0.428 242 L N 1.618 122.894 121.223 0.089 0.000 2.046 242 L HA -0.072 4.266 4.340 -0.004 0.000 0.208 242 L C 2.136 178.949 176.870 -0.096 0.000 1.077 242 L CA 1.566 56.315 54.840 -0.152 0.000 0.747 242 L CB -0.219 41.691 42.059 -0.247 0.000 0.896 242 L HN -0.019 nan 8.230 nan 0.000 0.432 243 R N -0.525 119.935 120.500 -0.067 0.000 2.092 243 R HA -0.054 4.284 4.340 -0.004 0.000 0.231 243 R C 2.282 178.567 176.300 -0.026 0.000 1.119 243 R CA 1.197 57.261 56.100 -0.061 0.000 0.970 243 R CB -0.613 29.636 30.300 -0.086 0.000 0.864 243 R HN 0.539 nan 8.270 nan 0.000 0.440 244 A N 0.133 122.957 122.820 0.007 0.000 1.898 244 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 244 A C 2.165 179.758 177.584 0.015 0.000 1.181 244 A CA 1.632 53.679 52.037 0.017 0.000 0.620 244 A CB -0.576 18.447 19.000 0.039 0.000 0.819 244 A HN 0.281 nan 8.150 nan 0.000 0.442 245 S N -0.568 115.147 115.700 0.025 0.000 2.356 245 S HA -0.136 4.332 4.470 -0.004 0.000 0.223 245 S C 1.937 176.533 174.600 -0.007 0.000 1.032 245 S CA 1.663 59.878 58.200 0.025 0.000 1.005 245 S CB -0.481 62.753 63.200 0.057 0.000 0.867 245 S HN 0.289 nan 8.310 nan 0.000 0.449 246 V N 1.406 121.300 119.914 -0.032 0.000 2.287 246 V HA -0.151 3.966 4.120 -0.004 0.000 0.248 246 V C 2.641 178.720 176.094 -0.025 0.000 1.053 246 V CA 2.214 64.491 62.300 -0.039 0.000 1.027 246 V CB -1.069 30.722 31.823 -0.054 0.000 0.646 246 V HN 0.490 nan 8.190 nan 0.000 0.447 247 S N 0.260 115.948 115.700 -0.020 0.000 2.359 247 S HA -0.258 4.210 4.470 -0.004 0.000 0.223 247 S C 2.214 176.808 174.600 -0.010 0.000 1.039 247 S CA 1.670 59.861 58.200 -0.015 0.000 1.042 247 S CB -0.634 62.559 63.200 -0.012 0.000 0.915 247 S HN 0.678 nan 8.310 nan 0.000 0.439 248 A N 1.098 123.915 122.820 -0.005 0.000 1.902 248 A HA -0.045 4.273 4.320 -0.004 0.000 0.217 248 A C 2.105 179.687 177.584 -0.003 0.000 1.181 248 A CA 1.270 53.306 52.037 -0.002 0.000 0.623 248 A CB -0.688 18.314 19.000 0.003 0.000 0.818 248 A HN 0.499 nan 8.150 nan 0.000 0.443 249 I N -0.778 119.788 120.570 -0.006 0.000 2.286 249 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 249 I C 2.790 178.900 176.117 -0.011 0.000 1.104 249 I CA 1.342 62.637 61.300 -0.008 0.000 1.397 249 I CB -0.434 37.558 38.000 -0.012 0.000 1.072 249 I HN 0.429 nan 8.210 nan 0.000 0.417 250 Q N 0.330 120.120 119.800 -0.016 0.000 2.050 250 Q HA -0.265 4.072 4.340 -0.004 0.000 0.202 250 Q C 2.269 178.263 176.000 -0.010 0.000 0.980 250 Q CA 1.542 57.334 55.803 -0.020 0.000 0.840 250 Q CB -0.155 28.569 28.738 -0.024 0.000 0.898 250 Q HN 0.563 nan 8.270 nan 0.000 0.424 251 Q N -0.418 119.379 119.800 -0.005 0.000 2.050 251 Q HA -0.128 4.210 4.340 -0.004 0.000 0.202 251 Q C 2.137 178.143 176.000 0.010 0.000 0.980 251 Q CA 1.684 57.489 55.803 0.003 0.000 0.840 251 Q CB 0.007 28.745 28.738 0.001 0.000 0.898 251 Q HN 0.341 nan 8.270 nan 0.000 0.424 252 T N 0.241 114.799 114.554 0.007 0.000 2.737 252 T HA -0.125 4.223 4.350 -0.004 0.000 0.265 252 T C 1.939 176.652 174.700 0.022 0.000 1.038 252 T CA 1.691 63.797 62.100 0.011 0.000 1.144 252 T CB -0.375 68.496 68.868 0.005 0.000 0.866 252 T HN 0.312 nan 8.240 nan 0.000 0.434 253 T N 1.651 116.216 114.554 0.018 0.000 2.708 253 T HA -0.084 4.263 4.350 -0.004 0.000 0.266 253 T C 1.977 176.715 174.700 0.063 0.000 1.037 253 T CA 1.308 63.426 62.100 0.030 0.000 1.146 253 T CB -0.174 68.694 68.868 0.000 0.000 0.865 253 T HN 0.410 nan 8.240 nan 0.000 0.435 254 K N 0.665 121.091 120.400 0.043 0.000 2.026 254 K HA -0.210 4.108 4.320 -0.004 0.000 0.208 254 K C 2.484 179.152 176.600 0.113 0.000 1.048 254 K CA 1.545 57.879 56.287 0.077 0.000 0.929 254 K CB -0.143 32.379 32.500 0.037 0.000 0.713 254 K HN 0.117 nan 8.250 nan 0.000 0.439 255 Q N 1.086 120.925 119.800 0.065 0.000 2.061 255 Q HA -0.131 4.207 4.340 -0.004 0.000 0.204 255 Q C 1.868 177.900 176.000 0.053 0.000 0.984 255 Q CA 2.076 57.908 55.803 0.049 0.000 0.846 255 Q CB -0.170 28.584 28.738 0.027 0.000 0.902 255 Q HN 0.493 nan 8.270 nan 0.000 0.421 256 I N -0.706 119.901 120.570 0.061 0.000 2.315 256 I HA -0.230 3.938 4.170 -0.004 0.000 0.248 256 I C 1.931 178.088 176.117 0.067 0.000 1.117 256 I CA 1.019 62.349 61.300 0.050 0.000 1.404 256 I CB -0.370 37.658 38.000 0.048 0.000 1.071 256 I HN 0.276 nan 8.210 nan 0.000 0.419 257 Y N 2.150 122.447 120.300 -0.007 0.000 2.145 257 Y HA -0.307 4.241 4.550 -0.004 0.000 0.286 257 Y C 2.189 178.085 175.900 -0.005 0.000 1.145 257 Y CA 1.852 59.948 58.100 -0.006 0.000 1.148 257 Y CB -0.284 38.172 38.460 -0.006 0.000 0.981 257 Y HN 0.184 nan 8.280 nan 0.000 0.507 258 D N -0.188 120.228 120.400 0.027 0.000 2.117 258 D HA -0.143 4.495 4.640 -0.004 0.000 0.198 258 D C 1.534 177.782 176.300 -0.087 0.000 0.982 258 D CA 1.584 55.550 54.000 -0.056 0.000 0.828 258 D CB -0.267 40.559 40.800 0.043 0.000 0.967 258 D HN 0.460 nan 8.370 nan 0.000 0.464 259 D N 0.330 120.702 120.400 -0.047 0.000 2.289 259 D HA -0.037 4.600 4.640 -0.004 0.000 0.207 259 D C 0.545 176.809 176.300 -0.059 0.000 0.966 259 D CA 0.212 54.185 54.000 -0.044 0.000 0.868 259 D CB 0.032 40.821 40.800 -0.019 0.000 0.943 259 D HN 0.212 nan 8.370 nan 0.000 0.514 260 Q N -0.307 119.447 119.800 -0.076 0.000 2.457 260 Q HA -0.182 4.156 4.340 -0.004 0.000 0.283 260 Q C -0.344 175.633 176.000 -0.038 0.000 1.234 260 Q CA 0.700 56.461 55.803 -0.071 0.000 0.877 260 Q CB -1.882 26.801 28.738 -0.092 0.000 1.250 260 Q HN 0.188 nan 8.270 nan 0.000 0.481 261 S N -1.103 114.582 115.700 -0.025 0.000 2.588 261 S HA 0.632 5.100 4.470 -0.004 0.000 0.269 261 S C -0.050 174.546 174.600 -0.007 0.000 1.157 261 S CA -0.806 57.385 58.200 -0.015 0.000 0.824 261 S CB 1.425 64.615 63.200 -0.016 0.000 1.126 261 S HN 0.266 nan 8.310 nan 0.000 0.464 262 L N 2.652 123.872 121.223 -0.006 0.000 2.616 262 L HA 0.259 4.597 4.340 -0.004 0.000 0.229 262 L C 1.810 178.678 176.870 -0.004 0.000 1.110 262 L CA 0.097 54.935 54.840 -0.003 0.000 0.884 262 L CB 0.040 42.096 42.059 -0.004 0.000 1.115 262 L HN 0.550 nan 8.230 nan 0.000 0.481 263 V N 0.566 120.476 119.914 -0.006 0.000 2.380 263 V HA -0.285 3.832 4.120 -0.004 0.000 0.251 263 V C 1.542 177.634 176.094 -0.005 0.000 1.063 263 V CA 1.687 63.984 62.300 -0.006 0.000 1.055 263 V CB -0.431 31.388 31.823 -0.006 0.000 0.657 263 V HN 0.576 nan 8.190 nan 0.000 0.455 264 N N -0.313 118.385 118.700 -0.003 0.000 2.322 264 N HA 0.083 4.821 4.740 -0.004 0.000 0.216 264 N C 0.886 176.396 175.510 -0.001 0.000 1.144 264 N CA 0.951 54.000 53.050 -0.002 0.000 0.830 264 N CB 1.237 39.724 38.487 0.000 0.000 1.034 264 N HN 0.615 nan 8.380 nan 0.000 0.484 265 V N -3.838 116.075 119.914 -0.002 0.000 3.305 265 V HA 0.236 4.353 4.120 -0.004 0.000 0.247 265 V C 1.868 177.957 176.094 -0.007 0.000 1.426 265 V CA 0.036 62.335 62.300 -0.003 0.000 1.162 265 V CB 0.211 32.034 31.823 -0.000 0.000 0.961 265 V HN -0.185 nan 8.190 nan 0.000 0.449 266 E N 2.195 122.390 120.200 -0.009 0.000 2.147 266 E HA -0.247 4.101 4.350 -0.004 0.000 0.199 266 E C 1.557 178.150 176.600 -0.013 0.000 1.005 266 E CA 2.287 58.679 56.400 -0.012 0.000 0.810 266 E CB -0.327 29.366 29.700 -0.011 0.000 0.736 266 E HN 0.733 nan 8.360 nan 0.000 0.460 267 D N -1.020 119.374 120.400 -0.010 0.000 2.339 267 D HA 0.025 4.663 4.640 -0.004 0.000 0.217 267 D C 0.806 177.100 176.300 -0.009 0.000 1.050 267 D CA 0.360 54.355 54.000 -0.009 0.000 0.856 267 D CB 0.243 41.039 40.800 -0.007 0.000 0.922 267 D HN 0.234 nan 8.370 nan 0.000 0.518 268 K N 0.263 120.658 120.400 -0.009 0.000 2.355 268 K HA 0.231 4.549 4.320 -0.004 0.000 0.198 268 K C 0.972 177.565 176.600 -0.010 0.000 1.039 268 K CA 0.096 56.378 56.287 -0.008 0.000 1.075 268 K CB 1.313 33.810 32.500 -0.006 0.000 0.870 268 K HN 0.193 nan 8.250 nan 0.000 0.540 269 I N -3.018 117.543 120.570 -0.014 0.000 2.957 269 I HA 0.394 4.562 4.170 -0.004 0.000 0.310 269 I C 0.196 176.298 176.117 -0.025 0.000 1.063 269 I CA -1.377 59.912 61.300 -0.018 0.000 1.033 269 I CB 1.464 39.452 38.000 -0.020 0.000 1.230 269 I HN -0.381 nan 8.210 nan 0.000 0.447 270 V N 3.053 122.949 119.914 -0.029 0.000 2.872 270 V HA 0.078 4.196 4.120 -0.004 0.000 0.307 270 V C 0.924 176.983 176.094 -0.058 0.000 1.072 270 V CA 0.498 62.775 62.300 -0.038 0.000 1.148 270 V CB 1.389 33.189 31.823 -0.038 0.000 0.954 270 V HN 1.036 nan 8.190 nan 0.000 0.490 271 S N 4.430 120.092 115.700 -0.065 0.000 2.624 271 S HA 0.193 4.661 4.470 -0.004 0.000 0.263 271 S C 0.961 175.466 174.600 -0.157 0.000 1.287 271 S CA -0.170 57.978 58.200 -0.087 0.000 0.990 271 S CB 1.438 64.599 63.200 -0.065 0.000 0.950 271 S HN 0.494 nan 8.310 nan 0.000 0.561 272 V N 1.730 121.514 119.914 -0.217 0.000 2.490 272 V HA -0.111 4.007 4.120 -0.004 0.000 0.250 272 V C 2.654 178.349 176.094 -0.664 0.000 1.061 272 V CA 1.625 63.661 62.300 -0.440 0.000 1.064 272 V CB -0.837 30.728 31.823 -0.431 0.000 0.670 272 V HN 0.789 nan 8.190 nan 0.000 0.461 273 K N 0.146 120.347 120.400 -0.331 0.000 2.103 273 K HA -0.222 4.096 4.320 -0.004 0.000 0.207 273 K C 2.147 178.696 176.600 -0.084 0.000 1.048 273 K CA 1.661 57.873 56.287 -0.124 0.000 0.930 273 K CB -0.208 32.303 32.500 0.018 0.000 0.716 273 K HN 0.553 nan 8.250 nan 0.000 0.444 274 E N 1.119 121.256 120.200 -0.105 0.000 2.106 274 E HA -0.113 4.235 4.350 -0.004 0.000 0.192 274 E C 1.832 178.395 176.600 -0.062 0.000 0.984 274 E CA 0.801 57.170 56.400 -0.052 0.000 0.806 274 E CB -0.053 29.619 29.700 -0.047 0.000 0.750 274 E HN 0.075 nan 8.360 nan 0.000 0.458 275 I N 0.472 120.945 120.570 -0.162 0.000 2.142 275 I HA -0.230 3.938 4.170 -0.004 0.000 0.240 275 I C 1.966 178.084 176.117 0.002 0.000 1.078 275 I CA 1.194 62.417 61.300 -0.129 0.000 1.343 275 I CB -1.356 36.505 38.000 -0.231 0.000 1.046 275 I HN 0.124 nan 8.210 nan 0.000 0.405 276 F N 1.114 121.069 119.950 0.009 0.000 2.126 276 F HA -0.178 4.346 4.527 -0.004 0.000 0.299 276 F C 2.760 178.568 175.800 0.014 0.000 1.096 276 F CA 1.216 59.223 58.000 0.011 0.000 1.255 276 F CB -1.272 37.734 39.000 0.011 0.000 0.997 276 F HN 0.103 nan 8.300 nan 0.000 0.479 277 R N 0.623 121.239 120.500 0.192 0.000 2.081 277 R HA -0.139 4.198 4.340 -0.004 0.000 0.235 277 R C 2.209 178.561 176.300 0.087 0.000 1.131 277 R CA 1.245 57.415 56.100 0.116 0.000 0.960 277 R CB -0.510 29.835 30.300 0.076 0.000 0.856 277 R HN 0.301 nan 8.270 nan 0.000 0.436 278 L N 0.447 121.713 121.223 0.071 0.000 2.191 278 L HA -0.167 4.171 4.340 -0.004 0.000 0.212 278 L C 2.238 179.149 176.870 0.068 0.000 1.103 278 L CA 1.288 56.161 54.840 0.055 0.000 0.769 278 L CB -0.220 41.859 42.059 0.034 0.000 0.908 278 L HN 0.324 nan 8.230 nan 0.000 0.438 279 Q N -0.420 119.437 119.800 0.095 0.000 2.432 279 Q HA -0.036 4.302 4.340 -0.004 0.000 0.205 279 Q C 0.041 176.092 176.000 0.085 0.000 0.945 279 Q CA -0.119 55.741 55.803 0.096 0.000 0.924 279 Q CB 0.358 29.176 28.738 0.133 0.000 1.016 279 Q HN 0.147 nan 8.270 nan 0.000 0.503 280 R N 0.174 120.724 120.500 0.084 0.000 3.531 280 R HA -0.198 4.139 4.340 -0.004 0.000 0.280 280 R C 0.218 176.551 176.300 0.056 0.000 1.130 280 R CA 0.982 57.121 56.100 0.066 0.000 0.757 280 R CB -2.336 27.999 30.300 0.057 0.000 1.218 280 R HN 0.407 nan 8.270 nan 0.000 0.454 281 D N -0.316 120.123 120.400 0.065 0.000 2.149 281 D HA -0.156 4.482 4.640 -0.004 0.000 0.198 281 D C 1.463 177.759 176.300 -0.007 0.000 0.990 281 D CA 1.695 55.703 54.000 0.013 0.000 0.839 281 D CB -0.007 40.772 40.800 -0.034 0.000 0.948 281 D HN 0.491 nan 8.370 nan 0.000 0.460 282 D N -0.271 120.138 120.400 0.015 0.000 2.178 282 D HA -0.172 4.465 4.640 -0.004 0.000 0.201 282 D C 1.817 178.125 176.300 0.014 0.000 0.980 282 D CA 0.766 54.772 54.000 0.009 0.000 0.842 282 D CB -0.128 40.685 40.800 0.023 0.000 0.948 282 D HN 0.153 nan 8.370 nan 0.000 0.472 283 E N 0.127 120.343 120.200 0.026 0.000 2.077 283 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 283 E C 2.107 178.729 176.600 0.037 0.000 0.989 283 E CA 0.591 57.012 56.400 0.034 0.000 0.800 283 E CB -0.365 29.360 29.700 0.041 0.000 0.746 283 E HN 0.354 nan 8.360 nan 0.000 0.452 284 L N 0.457 121.697 121.223 0.028 0.000 2.093 284 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 284 L C 2.414 179.296 176.870 0.020 0.000 1.085 284 L CA 1.133 55.990 54.840 0.029 0.000 0.755 284 L CB -0.509 41.558 42.059 0.013 0.000 0.904 284 L HN -0.057 nan 8.230 nan 0.000 0.435 285 V N -0.322 119.591 119.914 -0.001 0.000 2.343 285 V HA -0.335 3.782 4.120 -0.004 0.000 0.247 285 V C 2.592 178.686 176.094 0.000 0.000 1.051 285 V CA 2.092 64.384 62.300 -0.012 0.000 1.036 285 V CB -0.616 31.190 31.823 -0.028 0.000 0.654 285 V HN 0.641 nan 8.190 nan 0.000 0.451 286 Q N -0.325 119.479 119.800 0.007 0.000 2.084 286 Q HA -0.181 4.157 4.340 -0.004 0.000 0.202 286 Q C 2.236 178.241 176.000 0.008 0.000 0.978 286 Q CA 1.820 57.624 55.803 0.001 0.000 0.844 286 Q CB -0.263 28.479 28.738 0.006 0.000 0.898 286 Q HN 0.643 nan 8.270 nan 0.000 0.426 287 A N 0.699 123.556 122.820 0.061 0.000 1.930 287 A HA -0.207 4.110 4.320 -0.004 0.000 0.217 287 A C 1.739 179.421 177.584 0.163 0.000 1.175 287 A CA 1.562 53.696 52.037 0.161 0.000 0.627 287 A CB -0.446 18.688 19.000 0.224 0.000 0.815 287 A HN 0.515 nan 8.150 nan 0.000 0.443 288 E N -0.483 119.772 120.200 0.092 0.000 2.106 288 E HA -0.215 4.132 4.350 -0.004 0.000 0.192 288 E C 1.697 178.314 176.600 0.029 0.000 0.984 288 E CA 1.196 57.640 56.400 0.073 0.000 0.806 288 E CB -0.205 29.517 29.700 0.035 0.000 0.750 288 E HN 0.775 nan 8.360 nan 0.000 0.458 289 D N 0.960 121.355 120.400 -0.008 0.000 2.144 289 D HA -0.206 4.432 4.640 -0.004 0.000 0.199 289 D C 1.950 178.198 176.300 -0.086 0.000 0.984 289 D CA 1.356 55.333 54.000 -0.038 0.000 0.834 289 D CB 0.083 40.858 40.800 -0.042 0.000 0.955 289 D HN 0.007 nan 8.370 nan 0.000 0.465 290 K N -1.583 118.717 120.400 -0.167 0.000 2.186 290 K HA -0.074 4.244 4.320 -0.004 0.000 0.202 290 K C 0.841 177.181 176.600 -0.433 0.000 1.052 290 K CA 0.661 56.732 56.287 -0.360 0.000 0.965 290 K CB 0.010 32.159 32.500 -0.585 0.000 0.746 290 K HN 0.206 nan 8.250 nan 0.000 0.457 291 Y N 0.043 120.341 120.300 -0.003 0.000 2.467 291 Y HA 0.288 4.836 4.550 -0.004 0.000 0.250 291 Y C -0.460 175.437 175.900 -0.004 0.000 1.155 291 Y CA -0.550 57.548 58.100 -0.003 0.000 1.249 291 Y CB 0.700 39.158 38.460 -0.003 0.000 1.146 291 Y HN -0.056 nan 8.280 nan 0.000 0.524 292 L N 1.194 122.476 121.223 0.099 0.000 2.341 292 L HA 0.543 4.881 4.340 -0.004 0.000 0.278 292 L C -2.238 174.649 176.870 0.028 0.000 1.005 292 L CA -2.629 52.248 54.840 0.062 0.000 0.818 292 L CB 1.097 43.185 42.059 0.047 0.000 1.259 292 L HN -0.144 nan 8.230 nan 0.000 0.418 293 P HA 0.146 nan 4.420 nan 0.000 0.269 293 P C -0.581 176.721 177.300 0.004 0.000 1.217 293 P CA -0.225 62.882 63.100 0.011 0.000 0.783 293 P CB 0.521 32.229 31.700 0.013 0.000 0.898 294 K N 0.000 120.399 120.400 -0.002 0.000 2.780 294 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 294 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 294 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543