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 2bgs_1_A DATA FIRST_RESID 13 DATA SEQUENCE QDHFVLKSGH AMPAVGLGTW RAGSDTAHSV RTAITEAGYR HVDTAAEYGV DATA SEQUENCE EKEVGKGLKA AMEAGIDRKD LFVTSKIWCT NLAPERVRPA LENTLKDLQL DATA SEQUENCE DYIDLYHIHW PFRLKDGAHM PPEAGEVLEF DMEGVWKEME NLVKDGLVKD DATA SEQUENCE IGVCNYTVTK LNRLLRSAKI PPAVCQMEMH PGWKNDKIFE ACKKHGIHIT DATA SEQUENCE AYSPLGSSEK NLAHDPVVEK VANKLNKTPG QVLIKWALQR GTSVIPKSSK DATA SEQUENCE DERIKENIQV FGWEIPEEDF KVLCSIKDEK RVLTGEELFV NKTHGPYRSA DATA SEQUENCE RDVWDHEN 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 13 Q HA 0.000 nan 4.340 nan 0.000 0.214 13 Q C 0.000 175.887 176.000 -0.189 0.000 1.003 13 Q CA 0.000 55.662 55.803 -0.235 0.000 1.022 13 Q CB 0.000 28.459 28.738 -0.466 0.000 1.108 14 D N 1.409 121.709 120.400 -0.167 0.000 2.340 14 D HA -0.021 4.619 4.640 -0.001 0.000 0.220 14 D C 0.032 176.309 176.300 -0.037 0.000 1.039 14 D CA 0.955 54.840 54.000 -0.192 0.000 0.866 14 D CB 0.280 40.783 40.800 -0.496 0.000 0.913 14 D HN 0.685 nan 8.370 nan 0.000 0.523 15 H N -2.421 116.453 119.070 -0.327 0.000 3.014 15 H HA 0.479 5.034 4.556 -0.001 0.000 0.337 15 H C -1.931 173.098 175.328 -0.498 0.000 1.320 15 H CA -1.116 54.767 56.048 -0.275 0.000 1.128 15 H CB 0.115 29.786 29.762 -0.152 0.000 1.862 15 H HN -0.206 nan 8.280 nan 0.000 0.536 16 F N 0.249 120.051 119.950 -0.247 0.000 2.546 16 F HA 0.487 5.014 4.527 -0.001 0.000 0.320 16 F C -0.011 175.657 175.800 -0.219 0.000 1.076 16 F CA -1.023 56.777 58.000 -0.333 0.000 0.928 16 F CB 2.423 41.103 39.000 -0.532 0.000 1.189 16 F HN 0.276 nan 8.300 nan 0.000 0.465 17 V N 4.578 124.501 119.914 0.016 0.000 2.370 17 V HA 0.344 4.463 4.120 -0.001 0.000 0.279 17 V C 0.180 176.307 176.094 0.055 0.000 1.029 17 V CA -0.754 61.578 62.300 0.054 0.000 0.870 17 V CB 1.012 32.860 31.823 0.041 0.000 0.984 17 V HN 0.544 nan 8.190 nan 0.000 0.451 18 L N 4.247 125.510 121.223 0.067 0.000 2.475 18 L HA 0.399 4.738 4.340 -0.001 0.000 0.253 18 L C 1.661 178.562 176.870 0.052 0.000 1.198 18 L CA -0.777 54.110 54.840 0.078 0.000 0.814 18 L CB 0.340 42.476 42.059 0.128 0.000 1.134 18 L HN 0.520 nan 8.230 nan 0.000 0.478 19 K N 0.548 120.984 120.400 0.060 0.000 2.152 19 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 19 K C 2.022 178.612 176.600 -0.017 0.000 1.048 19 K CA 1.683 57.991 56.287 0.034 0.000 0.933 19 K CB -0.492 32.042 32.500 0.056 0.000 0.721 19 K HN 0.778 nan 8.250 nan 0.000 0.447 20 S N -0.755 114.912 115.700 -0.055 0.000 2.474 20 S HA -0.004 4.465 4.470 -0.001 0.000 0.235 20 S C 1.543 175.955 174.600 -0.313 0.000 0.997 20 S CA 1.166 59.246 58.200 -0.200 0.000 0.949 20 S CB -0.132 62.887 63.200 -0.303 0.000 0.766 20 S HN 0.447 nan 8.310 nan 0.000 0.517 21 G N 0.214 108.909 108.800 -0.175 0.000 2.194 21 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 21 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 21 G C -0.082 174.799 174.900 -0.032 0.000 0.987 21 G CA 0.046 45.082 45.100 -0.108 0.000 0.635 21 G HN 0.732 nan 8.290 nan 0.000 0.520 22 H N 1.186 120.304 119.070 0.080 0.000 2.683 22 H HA 0.559 5.115 4.556 -0.001 0.000 0.339 22 H C 0.812 176.224 175.328 0.140 0.000 1.081 22 H CA -0.020 56.095 56.048 0.112 0.000 1.432 22 H CB 1.271 31.116 29.762 0.137 0.000 1.462 22 H HN 0.553 nan 8.280 nan 0.000 0.557 23 A N 3.918 126.904 122.820 0.278 0.000 2.327 23 A HA 0.395 4.715 4.320 -0.001 0.000 0.283 23 A C -0.152 177.525 177.584 0.155 0.000 1.127 23 A CA -0.554 51.612 52.037 0.215 0.000 0.810 23 A CB 0.356 19.469 19.000 0.189 0.000 1.066 23 A HN 0.770 nan 8.150 nan 0.000 0.492 24 M N 3.894 123.474 119.600 -0.033 0.000 2.197 24 M HA 0.439 4.918 4.480 -0.001 0.000 0.301 24 M C -2.767 173.421 176.300 -0.187 0.000 0.987 24 M CA -2.145 52.857 55.300 -0.497 0.000 0.921 24 M CB 2.157 34.318 32.600 -0.732 0.000 1.569 24 M HN 0.284 nan 8.290 nan 0.000 0.431 25 P HA 0.102 nan 4.420 nan 0.000 0.268 25 P C -0.308 177.149 177.300 0.263 0.000 1.204 25 P CA 0.154 63.318 63.100 0.107 0.000 0.768 25 P CB 0.805 32.602 31.700 0.161 0.000 0.842 26 A N 3.451 126.446 122.820 0.292 0.000 1.933 26 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 26 A C 0.802 178.602 177.584 0.359 0.000 1.175 26 A CA 1.488 53.793 52.037 0.446 0.000 0.628 26 A CB -0.540 18.681 19.000 0.369 0.000 0.814 26 A HN 0.437 nan 8.150 nan 0.000 0.444 27 V N -0.554 119.522 119.914 0.270 0.000 2.459 27 V HA 0.646 4.766 4.120 -0.001 0.000 0.295 27 V C 0.461 176.591 176.094 0.060 0.000 1.029 27 V CA -0.056 62.319 62.300 0.126 0.000 0.874 27 V CB 1.162 33.003 31.823 0.029 0.000 0.985 27 V HN 0.462 nan 8.190 nan 0.000 0.438 28 G N 2.849 111.604 108.800 -0.076 0.000 2.569 28 G HA2 0.650 4.609 3.960 -0.001 0.000 0.300 28 G HA3 0.650 4.609 3.960 -0.001 0.000 0.300 28 G C -1.703 173.301 174.900 0.173 0.000 1.269 28 G CA -0.844 44.143 45.100 -0.189 0.000 0.959 28 G HN 0.612 nan 8.290 nan 0.000 0.478 29 L N 1.593 122.944 121.223 0.213 0.000 2.257 29 L HA 0.694 5.034 4.340 -0.001 0.000 0.290 29 L C 0.793 177.719 176.870 0.093 0.000 1.044 29 L CA -0.316 54.588 54.840 0.106 0.000 0.810 29 L CB 0.726 42.695 42.059 -0.150 0.000 1.193 29 L HN 0.610 nan 8.230 nan 0.000 0.425 30 G N 2.198 111.066 108.800 0.113 0.000 2.467 30 G HA2 0.408 4.367 3.960 -0.001 0.000 0.257 30 G HA3 0.408 4.367 3.960 -0.001 0.000 0.257 30 G C 0.462 175.435 174.900 0.122 0.000 1.227 30 G CA 0.282 45.470 45.100 0.147 0.000 0.835 30 G HN 0.820 nan 8.290 nan 0.000 0.556 31 T N -2.258 112.403 114.554 0.178 0.000 3.111 31 T HA 0.060 4.410 4.350 -0.001 0.000 0.284 31 T C 0.165 174.919 174.700 0.090 0.000 0.983 31 T CA -0.573 61.613 62.100 0.143 0.000 0.900 31 T CB -0.088 68.900 68.868 0.201 0.000 1.132 31 T HN 0.444 nan 8.240 nan 0.000 0.531 32 W N 4.063 125.163 121.300 -0.333 0.000 2.322 32 W HA 0.398 5.058 4.660 -0.001 0.000 0.328 32 W C 0.597 176.909 176.519 -0.345 0.000 1.395 32 W CA -0.632 56.237 57.345 -0.794 0.000 1.267 32 W CB -0.147 28.662 29.460 -1.086 0.000 1.259 32 W HN 0.364 nan 8.180 nan 0.000 0.560 33 R N 3.077 123.272 120.500 -0.508 0.000 3.641 33 R HA -0.255 4.084 4.340 -0.001 0.000 0.286 33 R C 1.099 177.244 176.300 -0.258 0.000 1.153 33 R CA 0.712 56.525 56.100 -0.477 0.000 0.775 33 R CB -2.149 27.657 30.300 -0.823 0.000 1.215 33 R HN 0.548 nan 8.270 nan 0.000 0.474 34 A N 0.814 123.554 122.820 -0.133 0.000 2.067 34 A HA 0.250 4.570 4.320 -0.001 0.000 0.219 34 A C 1.513 179.065 177.584 -0.053 0.000 1.158 34 A CA 1.644 53.640 52.037 -0.068 0.000 0.661 34 A CB -0.196 18.799 19.000 -0.007 0.000 0.801 34 A HN 1.122 nan 8.150 nan 0.000 0.452 35 G N -1.110 107.657 108.800 -0.054 0.000 2.642 35 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.231 35 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.231 35 G C 0.972 175.863 174.900 -0.015 0.000 1.338 35 G CA 0.754 45.828 45.100 -0.042 0.000 0.883 35 G HN 1.499 nan 8.290 nan 0.000 0.570 36 S N -1.052 114.639 115.700 -0.016 0.000 2.474 36 S HA 0.020 4.490 4.470 -0.001 0.000 0.235 36 S C 1.277 175.882 174.600 0.008 0.000 0.997 36 S CA 1.895 60.092 58.200 -0.005 0.000 0.949 36 S CB 0.150 63.342 63.200 -0.013 0.000 0.766 36 S HN 0.552 nan 8.310 nan 0.000 0.517 37 D N 1.317 121.725 120.400 0.013 0.000 2.325 37 D HA 0.162 4.801 4.640 -0.001 0.000 0.225 37 D C 1.182 177.522 176.300 0.066 0.000 1.096 37 D CA 0.238 54.266 54.000 0.047 0.000 0.844 37 D CB -0.015 40.816 40.800 0.051 0.000 0.925 37 D HN 0.388 nan 8.370 nan 0.000 0.513 38 T N 0.641 115.218 114.554 0.038 0.000 2.597 38 T HA -0.259 4.090 4.350 -0.001 0.000 0.267 38 T C 2.024 176.746 174.700 0.036 0.000 1.053 38 T CA 1.891 64.011 62.100 0.034 0.000 1.165 38 T CB -0.107 68.784 68.868 0.037 0.000 0.863 38 T HN 0.273 nan 8.240 nan 0.000 0.427 39 A N 0.869 123.717 122.820 0.046 0.000 1.883 39 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 39 A C 2.038 179.645 177.584 0.038 0.000 1.186 39 A CA 2.461 54.522 52.037 0.039 0.000 0.624 39 A CB -1.067 17.959 19.000 0.044 0.000 0.822 39 A HN 0.719 nan 8.150 nan 0.000 0.444 40 H N 0.213 119.278 119.070 -0.009 0.000 2.352 40 H HA -0.078 4.478 4.556 -0.001 0.000 0.299 40 H C 2.274 177.590 175.328 -0.020 0.000 1.097 40 H CA 2.070 58.111 56.048 -0.011 0.000 1.311 40 H CB -0.183 29.573 29.762 -0.011 0.000 1.377 40 H HN 0.398 nan 8.280 nan 0.000 0.504 41 S N -0.675 114.982 115.700 -0.071 0.000 2.359 41 S HA -0.160 4.310 4.470 -0.001 0.000 0.224 41 S C 2.422 176.916 174.600 -0.176 0.000 1.035 41 S CA 1.244 59.366 58.200 -0.130 0.000 1.018 41 S CB -0.475 62.696 63.200 -0.047 0.000 0.876 41 S HN 0.267 nan 8.310 nan 0.000 0.448 42 V N 1.981 121.827 119.914 -0.112 0.000 2.295 42 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 42 V C 2.555 178.584 176.094 -0.109 0.000 1.049 42 V CA 1.929 64.170 62.300 -0.097 0.000 1.024 42 V CB -0.622 31.180 31.823 -0.034 0.000 0.648 42 V HN 0.403 nan 8.190 nan 0.000 0.447 43 R N -0.264 120.165 120.500 -0.118 0.000 2.081 43 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 43 R C 2.321 178.541 176.300 -0.134 0.000 1.131 43 R CA 2.103 58.141 56.100 -0.104 0.000 0.960 43 R CB -0.449 29.797 30.300 -0.090 0.000 0.856 43 R HN 0.545 nan 8.270 nan 0.000 0.436 44 T N 0.720 115.126 114.554 -0.247 0.000 2.746 44 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 44 T C 1.838 176.471 174.700 -0.111 0.000 1.039 44 T CA 1.309 63.284 62.100 -0.208 0.000 1.142 44 T CB -0.296 68.377 68.868 -0.324 0.000 0.866 44 T HN 0.451 nan 8.240 nan 0.000 0.444 45 A N 1.181 123.894 122.820 -0.177 0.000 1.883 45 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 45 A C 2.290 179.890 177.584 0.027 0.000 1.186 45 A CA 1.426 53.320 52.037 -0.239 0.000 0.624 45 A CB -0.786 17.833 19.000 -0.635 0.000 0.822 45 A HN 0.526 nan 8.150 nan 0.000 0.444 46 I N -0.265 120.314 120.570 0.014 0.000 2.193 46 I HA -0.192 3.977 4.170 -0.001 0.000 0.240 46 I C 2.914 179.082 176.117 0.085 0.000 1.084 46 I CA 1.781 63.139 61.300 0.097 0.000 1.365 46 I CB -0.621 37.417 38.000 0.063 0.000 1.064 46 I HN 0.573 nan 8.210 nan 0.000 0.410 47 T N -1.253 113.324 114.554 0.039 0.000 2.668 47 T HA -0.092 4.257 4.350 -0.001 0.000 0.258 47 T C 1.710 176.441 174.700 0.052 0.000 1.051 47 T CA 1.038 63.161 62.100 0.038 0.000 1.155 47 T CB -0.632 68.245 68.868 0.015 0.000 0.864 47 T HN 0.309 nan 8.240 nan 0.000 0.413 48 E N 1.824 122.050 120.200 0.043 0.000 2.047 48 E HA 0.096 4.445 4.350 -0.001 0.000 0.191 48 E C 2.390 179.048 176.600 0.098 0.000 0.987 48 E CA 1.052 57.487 56.400 0.058 0.000 0.799 48 E CB -0.265 29.460 29.700 0.041 0.000 0.752 48 E HN 0.669 nan 8.360 nan 0.000 0.449 49 A N -0.039 122.869 122.820 0.146 0.000 2.238 49 A HA 0.318 4.637 4.320 -0.001 0.000 0.210 49 A C 1.744 179.478 177.584 0.250 0.000 1.179 49 A CA 0.730 52.910 52.037 0.237 0.000 0.827 49 A CB -0.061 19.167 19.000 0.379 0.000 0.856 49 A HN 0.336 nan 8.150 nan 0.000 0.488 50 G N -2.042 106.883 108.800 0.209 0.000 2.159 50 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.256 50 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.256 50 G C 0.028 175.042 174.900 0.190 0.000 0.977 50 G CA 0.304 45.496 45.100 0.153 0.000 0.652 50 G HN 0.402 nan 8.290 nan 0.000 0.531 51 Y N 0.017 120.370 120.300 0.088 0.000 2.578 51 Y HA 0.429 4.978 4.550 -0.001 0.000 0.339 51 Y C 1.768 177.738 175.900 0.117 0.000 1.231 51 Y CA 0.183 58.352 58.100 0.113 0.000 1.461 51 Y CB 0.556 39.079 38.460 0.104 0.000 1.323 51 Y HN 0.048 nan 8.280 nan 0.000 0.590 52 R N 1.648 122.326 120.500 0.297 0.000 2.616 52 R HA 0.116 4.455 4.340 -0.001 0.000 0.427 52 R C -1.012 175.501 176.300 0.355 0.000 1.030 52 R CA -0.162 56.088 56.100 0.250 0.000 1.133 52 R CB 0.013 30.412 30.300 0.165 0.000 1.444 52 R HN 0.819 nan 8.270 nan 0.000 0.578 53 H N -0.635 118.603 119.070 0.279 0.000 2.966 53 H HA 0.459 5.014 4.556 -0.001 0.000 0.347 53 H C -1.557 173.952 175.328 0.301 0.000 1.048 53 H CA -0.638 55.597 56.048 0.312 0.000 1.295 53 H CB 1.960 31.866 29.762 0.240 0.000 1.744 53 H HN -0.205 nan 8.280 nan 0.000 0.513 54 V N 4.432 124.678 119.914 0.553 0.000 2.588 54 V HA 0.152 4.271 4.120 -0.001 0.000 0.304 54 V C -0.659 175.663 176.094 0.380 0.000 1.042 54 V CA -0.673 61.822 62.300 0.325 0.000 0.877 54 V CB 1.863 33.805 31.823 0.198 0.000 0.996 54 V HN 0.843 nan 8.190 nan 0.000 0.425 55 D N 2.371 122.938 120.400 0.278 0.000 2.344 55 D HA 0.662 5.302 4.640 -0.001 0.000 0.239 55 D C -0.329 176.139 176.300 0.280 0.000 1.064 55 D CA 0.090 54.271 54.000 0.303 0.000 0.829 55 D CB 1.859 42.828 40.800 0.282 0.000 1.129 55 D HN 0.643 nan 8.370 nan 0.000 0.506 56 T N 1.620 116.306 114.554 0.219 0.000 2.654 56 T HA 0.873 5.223 4.350 -0.001 0.000 0.289 56 T C -1.825 172.787 174.700 -0.146 0.000 1.062 56 T CA -0.287 61.929 62.100 0.193 0.000 1.041 56 T CB 1.164 70.138 68.868 0.178 0.000 1.417 56 T HN 0.565 nan 8.240 nan 0.000 0.510 57 A N -0.299 122.265 122.820 -0.427 0.000 2.594 57 A HA 0.761 5.080 4.320 -0.001 0.000 0.296 57 A C 0.732 178.141 177.584 -0.292 0.000 1.061 57 A CA 0.192 51.893 52.037 -0.560 0.000 0.689 57 A CB 0.442 18.679 19.000 -1.273 0.000 1.280 57 A HN 1.235 nan 8.150 nan 0.000 0.406 58 A N 0.397 123.179 122.820 -0.064 0.000 1.940 58 A HA -0.080 4.240 4.320 -0.001 0.000 0.219 58 A C 1.593 179.156 177.584 -0.036 0.000 1.176 58 A CA 2.505 54.550 52.037 0.014 0.000 0.631 58 A CB -0.418 18.649 19.000 0.111 0.000 0.814 58 A HN 1.013 nan 8.150 nan 0.000 0.446 59 E N -1.075 119.065 120.200 -0.100 0.000 2.338 59 E HA -0.132 4.218 4.350 -0.001 0.000 0.197 59 E C 1.308 177.913 176.600 0.009 0.000 1.007 59 E CA 0.794 57.028 56.400 -0.276 0.000 0.849 59 E CB -0.369 28.832 29.700 -0.832 0.000 0.774 59 E HN 0.688 nan 8.360 nan 0.000 0.506 60 Y N -0.465 119.863 120.300 0.047 0.000 2.497 60 Y HA 0.151 4.701 4.550 -0.001 0.000 0.292 60 Y C 1.971 177.918 175.900 0.078 0.000 1.137 60 Y CA 0.766 58.958 58.100 0.153 0.000 1.285 60 Y CB -0.747 37.851 38.460 0.229 0.000 0.991 60 Y HN 0.172 nan 8.280 nan 0.000 0.556 61 G N 0.011 108.914 108.800 0.171 0.000 2.168 61 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.257 61 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.257 61 G C 0.724 175.682 174.900 0.097 0.000 0.997 61 G CA 0.718 45.873 45.100 0.092 0.000 0.708 61 G HN 0.633 nan 8.290 nan 0.000 0.520 62 V N -3.821 116.177 119.914 0.140 0.000 3.346 62 V HA 0.435 4.554 4.120 -0.001 0.000 0.309 62 V C 1.578 177.729 176.094 0.094 0.000 1.457 62 V CA 1.072 63.438 62.300 0.111 0.000 1.069 62 V CB 0.254 32.158 31.823 0.135 0.000 0.944 62 V HN 0.331 nan 8.190 nan 0.000 0.449 63 E N 1.427 121.677 120.200 0.083 0.000 2.153 63 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 63 E C 1.756 178.379 176.600 0.038 0.000 0.988 63 E CA 1.504 57.939 56.400 0.059 0.000 0.811 63 E CB -0.071 29.655 29.700 0.044 0.000 0.746 63 E HN 0.661 nan 8.360 nan 0.000 0.466 64 K N 0.676 121.095 120.400 0.033 0.000 2.057 64 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 64 K C 2.070 178.683 176.600 0.022 0.000 1.049 64 K CA 0.973 57.273 56.287 0.021 0.000 0.931 64 K CB 0.063 32.574 32.500 0.018 0.000 0.714 64 K HN 0.010 nan 8.250 nan 0.000 0.440 65 E N 0.558 120.776 120.200 0.031 0.000 2.106 65 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 65 E C 2.150 178.768 176.600 0.031 0.000 0.984 65 E CA 0.758 57.176 56.400 0.030 0.000 0.806 65 E CB -0.188 29.533 29.700 0.035 0.000 0.750 65 E HN 0.057 nan 8.360 nan 0.000 0.458 66 V N 0.965 120.903 119.914 0.040 0.000 2.343 66 V HA -0.185 3.934 4.120 -0.001 0.000 0.247 66 V C 2.387 178.492 176.094 0.019 0.000 1.051 66 V CA 1.946 64.269 62.300 0.038 0.000 1.036 66 V CB -1.016 30.843 31.823 0.060 0.000 0.654 66 V HN 0.322 nan 8.190 nan 0.000 0.451 67 G N -0.241 108.566 108.800 0.012 0.000 2.440 67 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 67 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 67 G C 1.663 176.561 174.900 -0.004 0.000 1.154 67 G CA 0.913 46.010 45.100 -0.005 0.000 0.767 67 G HN 0.477 nan 8.290 nan 0.000 0.552 68 K N 0.103 120.506 120.400 0.004 0.000 2.057 68 K HA -0.027 4.292 4.320 -0.001 0.000 0.207 68 K C 2.766 179.369 176.600 0.005 0.000 1.049 68 K CA 0.928 57.219 56.287 0.006 0.000 0.931 68 K CB -0.373 32.134 32.500 0.013 0.000 0.714 68 K HN 0.276 nan 8.250 nan 0.000 0.440 69 G N 1.316 110.119 108.800 0.006 0.000 2.402 69 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.216 69 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.216 69 G C 1.481 176.378 174.900 -0.006 0.000 1.162 69 G CA 0.500 45.599 45.100 -0.002 0.000 0.777 69 G HN 0.083 nan 8.290 nan 0.000 0.539 70 L N -0.095 121.125 121.223 -0.005 0.000 2.093 70 L HA -0.006 4.334 4.340 -0.001 0.000 0.208 70 L C 2.753 179.615 176.870 -0.014 0.000 1.085 70 L CA 1.308 56.143 54.840 -0.009 0.000 0.755 70 L CB -0.253 41.794 42.059 -0.020 0.000 0.904 70 L HN 0.159 nan 8.230 nan 0.000 0.435 71 K N 0.796 121.188 120.400 -0.014 0.000 2.026 71 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 71 K C 2.052 178.649 176.600 -0.006 0.000 1.048 71 K CA 1.657 57.936 56.287 -0.014 0.000 0.929 71 K CB -0.393 32.100 32.500 -0.011 0.000 0.713 71 K HN 0.204 nan 8.250 nan 0.000 0.439 72 A N 0.397 123.215 122.820 -0.002 0.000 1.933 72 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 72 A C 2.348 179.932 177.584 0.001 0.000 1.175 72 A CA 2.016 54.054 52.037 0.002 0.000 0.628 72 A CB -0.991 18.012 19.000 0.005 0.000 0.814 72 A HN 0.431 nan 8.150 nan 0.000 0.444 73 A N -0.594 122.225 122.820 -0.002 0.000 1.898 73 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 73 A C 2.244 179.832 177.584 0.006 0.000 1.181 73 A CA 1.671 53.710 52.037 0.003 0.000 0.620 73 A CB -0.497 18.507 19.000 0.007 0.000 0.819 73 A HN 0.523 nan 8.150 nan 0.000 0.442 74 M N -0.881 118.720 119.600 0.000 0.000 2.175 74 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 74 M C 1.885 178.186 176.300 0.002 0.000 1.063 74 M CA 1.477 56.777 55.300 -0.001 0.000 1.119 74 M CB -0.460 32.134 32.600 -0.011 0.000 1.377 74 M HN 0.465 nan 8.290 nan 0.000 0.415 75 E N 0.492 120.693 120.200 0.001 0.000 2.268 75 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 75 E C 1.753 178.356 176.600 0.006 0.000 0.995 75 E CA 0.931 57.333 56.400 0.003 0.000 0.836 75 E CB -0.068 29.634 29.700 0.003 0.000 0.763 75 E HN 0.474 nan 8.360 nan 0.000 0.491 76 A N -0.010 122.814 122.820 0.007 0.000 2.238 76 A HA 0.244 4.564 4.320 -0.001 0.000 0.208 76 A C 1.682 179.273 177.584 0.011 0.000 1.177 76 A CA 0.890 52.933 52.037 0.010 0.000 0.804 76 A CB -0.046 18.960 19.000 0.011 0.000 0.823 76 A HN 0.341 nan 8.150 nan 0.000 0.482 77 G N -1.349 107.457 108.800 0.010 0.000 2.211 77 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.201 77 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.201 77 G C 0.001 174.909 174.900 0.013 0.000 0.997 77 G CA -0.077 45.029 45.100 0.011 0.000 0.652 77 G HN 0.253 nan 8.290 nan 0.000 0.500 78 I N 2.275 122.854 120.570 0.016 0.000 2.496 78 I HA 0.278 4.447 4.170 -0.001 0.000 0.285 78 I C -0.218 175.909 176.117 0.016 0.000 1.080 78 I CA -0.421 60.891 61.300 0.020 0.000 1.404 78 I CB 0.708 38.724 38.000 0.027 0.000 1.403 78 I HN 0.006 nan 8.210 nan 0.000 0.539 79 D N 5.066 125.477 120.400 0.019 0.000 2.302 79 D HA 0.108 4.748 4.640 -0.001 0.000 0.248 79 D C 1.158 177.471 176.300 0.021 0.000 1.094 79 D CA -0.318 53.693 54.000 0.018 0.000 0.897 79 D CB 1.345 42.157 40.800 0.020 0.000 1.200 79 D HN 0.330 nan 8.370 nan 0.000 0.429 80 R N 2.810 123.319 120.500 0.015 0.000 2.117 80 R HA -0.206 4.134 4.340 -0.001 0.000 0.243 80 R C 1.784 178.112 176.300 0.047 0.000 1.143 80 R CA 1.893 57.995 56.100 0.004 0.000 0.968 80 R CB -0.201 30.095 30.300 -0.008 0.000 0.863 80 R HN 0.505 nan 8.270 nan 0.000 0.444 81 K N -0.862 119.581 120.400 0.072 0.000 2.360 81 K HA -0.105 4.215 4.320 -0.001 0.000 0.201 81 K C 0.422 177.062 176.600 0.066 0.000 1.046 81 K CA 1.750 58.086 56.287 0.081 0.000 0.945 81 K CB 0.047 32.577 32.500 0.050 0.000 0.750 81 K HN 0.164 nan 8.250 nan 0.000 0.464 82 D N 0.686 121.120 120.400 0.056 0.000 2.349 82 D HA 0.140 4.779 4.640 -0.001 0.000 0.214 82 D C 0.222 176.576 176.300 0.092 0.000 1.063 82 D CA 0.222 54.259 54.000 0.061 0.000 0.847 82 D CB 0.343 41.167 40.800 0.040 0.000 0.933 82 D HN 0.199 nan 8.370 nan 0.000 0.513 83 L N 0.371 121.646 121.223 0.087 0.000 2.322 83 L HA 0.392 4.732 4.340 -0.001 0.000 0.279 83 L C -0.660 176.288 176.870 0.131 0.000 1.036 83 L CA -0.890 54.017 54.840 0.112 0.000 0.807 83 L CB 1.798 43.890 42.059 0.055 0.000 1.226 83 L HN -0.195 nan 8.230 nan 0.000 0.433 84 F N 3.081 123.054 119.950 0.039 0.000 2.403 84 F HA 0.532 5.059 4.527 -0.001 0.000 0.355 84 F C -0.683 175.128 175.800 0.018 0.000 1.119 84 F CA -0.596 57.395 58.000 -0.014 0.000 1.007 84 F CB 1.337 40.273 39.000 -0.106 0.000 1.194 84 F HN -0.005 nan 8.300 nan 0.000 0.443 85 V N 4.915 124.716 119.914 -0.189 0.000 2.417 85 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 85 V C -0.213 175.841 176.094 -0.067 0.000 1.024 85 V CA -0.491 61.791 62.300 -0.029 0.000 0.861 85 V CB 1.802 33.565 31.823 -0.100 0.000 0.985 85 V HN 0.773 nan 8.190 nan 0.000 0.436 86 T N 3.595 118.235 114.554 0.143 0.000 2.823 86 T HA 0.643 4.993 4.350 -0.001 0.000 0.279 86 T C -0.188 174.591 174.700 0.132 0.000 0.998 86 T CA -0.306 61.880 62.100 0.144 0.000 0.994 86 T CB 1.770 70.829 68.868 0.319 0.000 0.960 86 T HN 0.723 nan 8.240 nan 0.000 0.448 87 S N 1.760 117.543 115.700 0.138 0.000 2.806 87 S HA 0.792 5.261 4.470 -0.001 0.000 0.306 87 S C -1.756 172.937 174.600 0.154 0.000 1.167 87 S CA -0.870 57.419 58.200 0.149 0.000 0.847 87 S CB 1.140 64.449 63.200 0.182 0.000 1.216 87 S HN 0.643 nan 8.310 nan 0.000 0.532 88 K N 1.042 121.470 120.400 0.047 0.000 2.527 88 K HA 0.481 4.801 4.320 -0.001 0.000 0.260 88 K C -1.363 175.176 176.600 -0.102 0.000 0.937 88 K CA -0.572 55.617 56.287 -0.163 0.000 0.826 88 K CB 2.125 34.451 32.500 -0.289 0.000 1.359 88 K HN 0.636 nan 8.250 nan 0.000 0.434 89 I N 2.343 122.710 120.570 -0.338 0.000 2.342 89 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 89 I C -0.257 175.964 176.117 0.173 0.000 1.010 89 I CA -0.523 60.737 61.300 -0.066 0.000 1.308 89 I CB 0.669 38.536 38.000 -0.222 0.000 1.400 89 I HN 0.668 nan 8.210 nan 0.000 0.488 90 W N 7.274 128.624 121.300 0.082 0.000 2.184 90 W HA 0.117 4.777 4.660 -0.001 0.000 0.338 90 W C 0.877 177.436 176.519 0.066 0.000 1.257 90 W CA -0.988 56.414 57.345 0.095 0.000 1.243 90 W CB 1.300 30.803 29.460 0.073 0.000 1.122 90 W HN 0.696 nan 8.180 nan 0.000 0.585 91 C N 1.545 120.124 119.300 -1.203 0.000 2.396 91 C HA -0.280 4.179 4.460 -0.001 0.000 0.277 91 C C 2.726 177.485 174.990 -0.386 0.000 1.231 91 C CA 2.203 60.725 59.018 -0.827 0.000 1.775 91 C CB -1.885 25.255 27.740 -1.000 0.000 2.036 91 C HN 0.814 nan 8.230 nan 0.000 0.484 92 T N -1.116 113.294 114.554 -0.240 0.000 3.007 92 T HA -0.091 4.258 4.350 -0.001 0.000 0.270 92 T C 1.061 175.795 174.700 0.057 0.000 1.107 92 T CA 1.377 63.495 62.100 0.031 0.000 1.118 92 T CB -0.412 68.576 68.868 0.200 0.000 0.889 92 T HN 0.535 nan 8.240 nan 0.000 0.506 93 N N 0.830 119.568 118.700 0.063 0.000 2.235 93 N HA 0.254 4.993 4.740 -0.001 0.000 0.209 93 N C -0.050 175.504 175.510 0.073 0.000 1.122 93 N CA -0.016 53.088 53.050 0.090 0.000 0.845 93 N CB 0.307 38.877 38.487 0.138 0.000 1.004 93 N HN 0.453 nan 8.380 nan 0.000 0.499 94 L N 1.404 122.643 121.223 0.026 0.000 2.533 94 L HA 0.371 4.710 4.340 -0.001 0.000 0.239 94 L C 0.083 177.048 176.870 0.158 0.000 1.376 94 L CA -0.331 54.555 54.840 0.077 0.000 1.240 94 L CB -0.376 41.630 42.059 -0.088 0.000 1.487 94 L HN -0.043 nan 8.230 nan 0.000 0.419 95 A N 0.985 123.885 122.820 0.133 0.000 2.455 95 A HA 0.647 4.966 4.320 -0.001 0.000 0.300 95 A C -2.158 175.488 177.584 0.104 0.000 1.040 95 A CA -1.279 50.828 52.037 0.116 0.000 0.697 95 A CB 1.714 20.765 19.000 0.084 0.000 1.265 95 A HN 0.137 nan 8.150 nan 0.000 0.407 96 P HA -0.262 nan 4.420 nan 0.000 0.217 96 P C 1.160 178.497 177.300 0.062 0.000 1.162 96 P CA 2.086 65.229 63.100 0.072 0.000 0.901 96 P CB 0.188 31.920 31.700 0.052 0.000 0.793 97 E N -0.190 120.043 120.200 0.054 0.000 2.409 97 E HA -0.159 4.190 4.350 -0.001 0.000 0.198 97 E C 1.553 178.185 176.600 0.054 0.000 1.024 97 E CA 1.042 57.470 56.400 0.046 0.000 0.861 97 E CB -0.725 28.999 29.700 0.039 0.000 0.788 97 E HN 0.368 nan 8.360 nan 0.000 0.521 98 R N 0.399 120.940 120.500 0.068 0.000 2.312 98 R HA 0.188 4.527 4.340 -0.001 0.000 0.205 98 R C 2.155 178.512 176.300 0.095 0.000 0.904 98 R CA 0.112 56.259 56.100 0.077 0.000 1.052 98 R CB 0.283 30.632 30.300 0.082 0.000 1.014 98 R HN -0.021 nan 8.270 nan 0.000 0.503 99 V N 1.131 121.105 119.914 0.099 0.000 2.261 99 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 99 V C 2.400 178.565 176.094 0.117 0.000 1.047 99 V CA 1.947 64.324 62.300 0.128 0.000 1.015 99 V CB -0.385 31.506 31.823 0.113 0.000 0.642 99 V HN 0.184 nan 8.190 nan 0.000 0.446 100 R N 1.004 121.544 120.500 0.066 0.000 2.073 100 R HA -0.115 4.225 4.340 -0.001 0.000 0.234 100 R C -0.167 176.151 176.300 0.030 0.000 1.134 100 R CA 2.069 58.188 56.100 0.032 0.000 0.952 100 R CB -1.749 28.559 30.300 0.014 0.000 0.850 100 R HN 0.397 nan 8.270 nan 0.000 0.433 101 P HA -0.051 nan 4.420 nan 0.000 0.217 101 P C 0.734 178.068 177.300 0.056 0.000 1.150 101 P CA 1.999 65.123 63.100 0.040 0.000 0.832 101 P CB -0.172 31.556 31.700 0.046 0.000 0.787 102 A N -0.022 122.855 122.820 0.095 0.000 1.902 102 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 102 A C 2.131 179.788 177.584 0.122 0.000 1.181 102 A CA 1.246 53.366 52.037 0.138 0.000 0.623 102 A CB -1.685 17.439 19.000 0.206 0.000 0.818 102 A HN 0.137 nan 8.150 nan 0.000 0.443 103 L N 0.194 121.460 121.223 0.073 0.000 2.056 103 L HA -0.159 4.180 4.340 -0.001 0.000 0.207 103 L C 2.121 178.914 176.870 -0.128 0.000 1.078 103 L CA 2.538 57.281 54.840 -0.162 0.000 0.749 103 L CB -1.188 40.661 42.059 -0.350 0.000 0.901 103 L HN 0.549 nan 8.230 nan 0.000 0.433 104 E N -0.124 120.037 120.200 -0.065 0.000 2.110 104 E HA -0.276 4.073 4.350 -0.001 0.000 0.193 104 E C 1.852 178.432 176.600 -0.033 0.000 0.988 104 E CA 1.474 57.843 56.400 -0.052 0.000 0.804 104 E CB -0.136 29.547 29.700 -0.028 0.000 0.745 104 E HN 0.533 nan 8.360 nan 0.000 0.458 105 N N 0.154 118.850 118.700 -0.005 0.000 2.120 105 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 105 N C 1.722 177.232 175.510 0.001 0.000 1.024 105 N CA 1.719 54.774 53.050 0.008 0.000 0.852 105 N CB -0.135 38.373 38.487 0.034 0.000 1.003 105 N HN -0.051 nan 8.380 nan 0.000 0.424 106 T N 0.533 115.087 114.554 -0.001 0.000 2.746 106 T HA -0.022 4.327 4.350 -0.001 0.000 0.267 106 T C 1.754 176.424 174.700 -0.050 0.000 1.039 106 T CA 0.918 63.013 62.100 -0.008 0.000 1.142 106 T CB -0.204 68.671 68.868 0.013 0.000 0.866 106 T HN 0.182 nan 8.240 nan 0.000 0.444 107 L N 0.519 121.692 121.223 -0.084 0.000 2.093 107 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 107 L C 2.657 179.489 176.870 -0.063 0.000 1.085 107 L CA 1.247 56.031 54.840 -0.094 0.000 0.755 107 L CB -0.451 41.545 42.059 -0.106 0.000 0.904 107 L HN 0.215 nan 8.230 nan 0.000 0.435 108 K N 0.337 120.711 120.400 -0.043 0.000 2.002 108 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 108 K C 1.705 178.292 176.600 -0.022 0.000 1.048 108 K CA 1.901 58.172 56.287 -0.028 0.000 0.930 108 K CB 0.014 32.504 32.500 -0.016 0.000 0.714 108 K HN 0.194 nan 8.250 nan 0.000 0.438 109 D N 0.796 121.187 120.400 -0.014 0.000 2.123 109 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 109 D C 1.842 178.135 176.300 -0.011 0.000 0.992 109 D CA 1.054 55.051 54.000 -0.005 0.000 0.833 109 D CB -0.089 40.716 40.800 0.008 0.000 0.954 109 D HN 0.256 nan 8.370 nan 0.000 0.455 110 L N -0.182 121.026 121.223 -0.025 0.000 2.478 110 L HA -0.003 4.337 4.340 -0.001 0.000 0.223 110 L C 0.337 177.177 176.870 -0.051 0.000 1.140 110 L CA 0.299 55.117 54.840 -0.036 0.000 0.842 110 L CB -0.274 41.751 42.059 -0.056 0.000 0.953 110 L HN 0.031 nan 8.230 nan 0.000 0.452 111 Q N 0.288 120.058 119.800 -0.050 0.000 2.470 111 Q HA -0.175 4.165 4.340 -0.001 0.000 0.294 111 Q C -0.773 175.180 176.000 -0.079 0.000 1.356 111 Q CA 0.428 56.200 55.803 -0.052 0.000 0.805 111 Q CB -1.687 27.028 28.738 -0.038 0.000 1.157 111 Q HN 0.453 nan 8.270 nan 0.000 0.431 112 L N -1.111 120.048 121.223 -0.107 0.000 2.333 112 L HA 0.413 4.753 4.340 -0.001 0.000 0.263 112 L C 0.842 177.631 176.870 -0.136 0.000 1.014 112 L CA -0.979 53.762 54.840 -0.165 0.000 0.820 112 L CB 1.307 43.212 42.059 -0.256 0.000 1.352 112 L HN -0.059 nan 8.230 nan 0.000 0.421 113 D N -0.292 120.028 120.400 -0.134 0.000 2.327 113 D HA 0.056 4.696 4.640 -0.001 0.000 0.205 113 D C -0.587 175.739 176.300 0.044 0.000 0.989 113 D CA 1.179 55.169 54.000 -0.017 0.000 0.873 113 D CB 0.538 41.381 40.800 0.072 0.000 0.955 113 D HN 0.431 nan 8.370 nan 0.000 0.515 114 Y N -0.694 119.538 120.300 -0.114 0.000 2.656 114 Y HA 0.509 5.059 4.550 -0.001 0.000 0.334 114 Y C -1.264 174.534 175.900 -0.171 0.000 1.179 114 Y CA -1.708 56.303 58.100 -0.148 0.000 1.050 114 Y CB 0.606 38.977 38.460 -0.148 0.000 1.308 114 Y HN -0.237 nan 8.280 nan 0.000 0.456 115 I N -1.015 119.490 120.570 -0.108 0.000 2.846 115 I HA 0.546 4.715 4.170 -0.001 0.000 0.307 115 I C -0.353 175.701 176.117 -0.105 0.000 1.053 115 I CA -0.893 60.278 61.300 -0.215 0.000 1.050 115 I CB 2.509 40.391 38.000 -0.197 0.000 1.239 115 I HN 0.731 nan 8.210 nan 0.000 0.439 116 D N 1.723 121.930 120.400 -0.321 0.000 2.249 116 D HA 0.101 4.741 4.640 -0.001 0.000 0.205 116 D C 0.010 176.054 176.300 -0.427 0.000 0.962 116 D CA 1.462 55.141 54.000 -0.534 0.000 0.860 116 D CB 0.755 40.753 40.800 -1.336 0.000 0.955 116 D HN 0.268 nan 8.370 nan 0.000 0.505 117 L N 0.048 121.094 121.223 -0.295 0.000 2.493 117 L HA 0.330 4.669 4.340 -0.001 0.000 0.265 117 L C -2.087 174.754 176.870 -0.049 0.000 0.954 117 L CA -0.923 53.843 54.840 -0.122 0.000 0.844 117 L CB 2.226 44.283 42.059 -0.003 0.000 1.302 117 L HN -0.230 nan 8.230 nan 0.000 0.405 118 Y N 4.565 124.736 120.300 -0.216 0.000 2.326 118 Y HA 0.598 5.147 4.550 -0.001 0.000 0.329 118 Y C -0.873 174.960 175.900 -0.112 0.000 0.973 118 Y CA -0.622 57.390 58.100 -0.146 0.000 1.162 118 Y CB 0.815 39.218 38.460 -0.095 0.000 1.147 118 Y HN 0.614 nan 8.280 nan 0.000 0.456 119 H N 5.585 124.574 119.070 -0.135 0.000 2.499 119 H HA 0.385 4.941 4.556 -0.001 0.000 0.340 119 H C -0.249 174.945 175.328 -0.224 0.000 1.148 119 H CA -0.732 55.246 56.048 -0.117 0.000 1.215 119 H CB 2.028 31.744 29.762 -0.078 0.000 1.529 119 H HN 0.511 nan 8.280 nan 0.000 0.510 120 I N 2.485 123.124 120.570 0.115 0.000 2.505 120 I HA -0.103 4.066 4.170 -0.001 0.000 0.287 120 I C 1.842 177.992 176.117 0.056 0.000 1.104 120 I CA 0.642 61.988 61.300 0.076 0.000 1.387 120 I CB -0.237 37.894 38.000 0.219 0.000 1.404 120 I HN 0.723 nan 8.210 nan 0.000 0.528 121 H N 5.956 124.993 119.070 -0.055 0.000 2.326 121 H HA -0.069 4.487 4.556 -0.001 0.000 0.301 121 H C -0.382 174.819 175.328 -0.213 0.000 1.081 121 H CA 1.240 57.254 56.048 -0.057 0.000 1.334 121 H CB 0.518 30.391 29.762 0.185 0.000 1.385 121 H HN 0.546 nan 8.280 nan 0.000 0.504 122 W N -0.383 120.925 121.300 0.012 0.000 3.138 122 W HA 0.280 4.940 4.660 -0.001 0.000 0.331 122 W C -2.280 173.998 176.519 -0.402 0.000 1.166 122 W CA -2.325 54.974 57.345 -0.077 0.000 1.212 122 W CB 1.472 30.931 29.460 -0.001 0.000 1.399 122 W HN -0.074 nan 8.180 nan 0.000 0.514 123 P HA 0.163 nan 4.420 nan 0.000 0.220 123 P C -0.936 175.466 177.300 -1.496 0.000 1.778 123 P CA 0.438 62.980 63.100 -0.931 0.000 0.912 123 P CB -0.422 30.816 31.700 -0.770 0.000 1.861 124 F N -0.522 118.894 119.950 -0.890 0.000 2.581 124 F HA 0.442 4.968 4.527 -0.001 0.000 0.311 124 F C 0.630 176.095 175.800 -0.557 0.000 1.113 124 F CA -1.103 56.454 58.000 -0.740 0.000 0.935 124 F CB 2.293 40.547 39.000 -1.244 0.000 1.232 124 F HN -0.205 nan 8.300 nan 0.000 0.445 125 R N 3.295 123.718 120.500 -0.129 0.000 2.349 125 R HA 0.756 5.095 4.340 -0.001 0.000 0.299 125 R C -1.623 174.673 176.300 -0.005 0.000 1.027 125 R CA -0.385 55.668 56.100 -0.078 0.000 0.958 125 R CB 0.873 31.201 30.300 0.046 0.000 1.047 125 R HN 0.807 nan 8.270 nan 0.000 0.468 126 L N 3.391 124.591 121.223 -0.038 0.000 2.342 126 L HA 0.452 4.792 4.340 -0.001 0.000 0.271 126 L C 0.008 176.893 176.870 0.026 0.000 1.008 126 L CA -0.949 53.900 54.840 0.014 0.000 0.818 126 L CB 1.995 44.052 42.059 -0.003 0.000 1.296 126 L HN 0.628 nan 8.230 nan 0.000 0.427 127 K N 1.170 121.592 120.400 0.037 0.000 2.319 127 K HA 0.061 4.381 4.320 -0.001 0.000 0.265 127 K C -0.508 176.109 176.600 0.029 0.000 1.000 127 K CA -0.584 55.723 56.287 0.033 0.000 0.943 127 K CB 0.603 33.120 32.500 0.029 0.000 0.950 127 K HN 0.440 nan 8.250 nan 0.000 0.485 128 D N 1.403 121.821 120.400 0.031 0.000 2.472 128 D HA 0.036 4.675 4.640 -0.001 0.000 0.237 128 D C 0.883 177.176 176.300 -0.012 0.000 1.141 128 D CA 1.534 55.552 54.000 0.029 0.000 0.875 128 D CB 0.747 41.566 40.800 0.031 0.000 1.192 128 D HN 0.829 nan 8.370 nan 0.000 0.450 129 G N 1.114 109.892 108.800 -0.036 0.000 2.153 129 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.252 129 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.252 129 G C 0.545 175.260 174.900 -0.308 0.000 0.994 129 G CA 0.378 45.394 45.100 -0.139 0.000 0.698 129 G HN 0.842 nan 8.290 nan 0.000 0.521 130 A N -0.388 122.331 122.820 -0.167 0.000 2.483 130 A HA 0.583 4.903 4.320 -0.001 0.000 0.238 130 A C 0.485 177.895 177.584 -0.290 0.000 1.070 130 A CA 0.606 52.545 52.037 -0.163 0.000 0.770 130 A CB 0.190 19.181 19.000 -0.016 0.000 1.008 130 A HN 0.708 nan 8.150 nan 0.000 0.497 131 H N -0.185 118.888 119.070 0.005 0.000 2.559 131 H HA 0.633 5.189 4.556 -0.001 0.000 0.343 131 H C -0.318 174.985 175.328 -0.042 0.000 1.209 131 H CA -0.575 55.466 56.048 -0.012 0.000 1.287 131 H CB 1.167 30.921 29.762 -0.012 0.000 1.650 131 H HN 0.594 nan 8.280 nan 0.000 0.567 132 M N 2.899 122.549 119.600 0.083 0.000 2.085 132 M HA 0.292 4.772 4.480 -0.001 0.000 0.309 132 M C -2.414 173.885 176.300 -0.002 0.000 0.947 132 M CA -1.875 53.416 55.300 -0.014 0.000 0.918 132 M CB 1.696 34.267 32.600 -0.049 0.000 1.504 132 M HN 0.472 nan 8.290 nan 0.000 0.420 133 P HA 0.381 nan 4.420 nan 0.000 0.276 133 P C -2.872 174.428 177.300 0.000 0.000 1.244 133 P CA -1.173 61.900 63.100 -0.045 0.000 0.801 133 P CB -0.189 31.487 31.700 -0.041 0.000 1.006 134 P HA 0.145 nan 4.420 nan 0.000 0.271 134 P C -0.166 177.171 177.300 0.061 0.000 1.216 134 P CA 0.162 63.285 63.100 0.038 0.000 0.776 134 P CB 1.062 32.771 31.700 0.015 0.000 0.881 135 E N 0.770 121.022 120.200 0.087 0.000 2.351 135 E HA 0.429 4.779 4.350 -0.001 0.000 0.255 135 E C 0.203 176.816 176.600 0.021 0.000 1.188 135 E CA -0.908 55.523 56.400 0.053 0.000 0.940 135 E CB 0.591 30.324 29.700 0.056 0.000 1.094 135 E HN 0.495 nan 8.360 nan 0.000 0.474 136 A N 0.340 123.115 122.820 -0.074 0.000 2.540 136 A HA 0.358 4.678 4.320 -0.001 0.000 0.239 136 A C 1.169 178.696 177.584 -0.094 0.000 1.061 136 A CA 0.770 52.691 52.037 -0.193 0.000 0.758 136 A CB -0.656 17.961 19.000 -0.639 0.000 0.991 136 A HN 0.795 nan 8.150 nan 0.000 0.502 137 G N 1.460 110.230 108.800 -0.049 0.000 2.205 137 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.261 137 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.261 137 G C 0.635 175.546 174.900 0.019 0.000 0.980 137 G CA 0.799 45.890 45.100 -0.016 0.000 0.632 137 G HN 0.796 nan 8.290 nan 0.000 0.533 138 E N -0.515 119.706 120.200 0.035 0.000 2.299 138 E HA 0.187 4.537 4.350 -0.001 0.000 0.193 138 E C 0.657 177.300 176.600 0.071 0.000 0.998 138 E CA 0.640 57.071 56.400 0.052 0.000 0.851 138 E CB 0.420 30.158 29.700 0.063 0.000 0.795 138 E HN 0.380 nan 8.360 nan 0.000 0.492 139 V N 3.046 123.018 119.914 0.096 0.000 2.364 139 V HA 0.197 4.317 4.120 -0.001 0.000 0.272 139 V C 0.087 176.263 176.094 0.136 0.000 1.036 139 V CA -0.164 62.227 62.300 0.152 0.000 0.880 139 V CB 0.752 32.720 31.823 0.241 0.000 0.991 139 V HN 0.092 nan 8.190 nan 0.000 0.460 140 L N 2.608 123.906 121.223 0.125 0.000 2.376 140 L HA 0.614 4.953 4.340 -0.001 0.000 0.267 140 L C 0.279 177.232 176.870 0.138 0.000 1.035 140 L CA -0.910 53.993 54.840 0.105 0.000 0.800 140 L CB 1.149 43.255 42.059 0.079 0.000 1.290 140 L HN 0.509 nan 8.230 nan 0.000 0.462 141 E N 0.578 120.845 120.200 0.111 0.000 2.338 141 E HA 0.105 4.454 4.350 -0.001 0.000 0.272 141 E C -1.155 175.548 176.600 0.170 0.000 1.029 141 E CA -0.227 56.246 56.400 0.122 0.000 0.872 141 E CB 0.640 30.380 29.700 0.066 0.000 1.015 141 E HN 0.236 nan 8.360 nan 0.000 0.417 142 F N 4.726 124.652 119.950 -0.040 0.000 2.390 142 F HA 0.221 4.748 4.527 -0.001 0.000 0.361 142 F C -0.243 175.524 175.800 -0.055 0.000 1.124 142 F CA -1.529 56.425 58.000 -0.076 0.000 1.149 142 F CB 0.569 39.455 39.000 -0.189 0.000 1.160 142 F HN 0.395 nan 8.300 nan 0.000 0.501 143 D N 7.061 127.399 120.400 -0.103 0.000 2.551 143 D HA -0.017 4.622 4.640 -0.001 0.000 0.223 143 D C 1.459 177.419 176.300 -0.567 0.000 1.144 143 D CA 0.122 53.978 54.000 -0.240 0.000 1.025 143 D CB 0.109 40.869 40.800 -0.066 0.000 1.085 143 D HN 0.815 nan 8.370 nan 0.000 0.506 144 M N 1.784 120.792 119.600 -0.986 0.000 2.082 144 M HA -0.265 4.214 4.480 -0.001 0.000 0.258 144 M C 1.153 177.232 176.300 -0.368 0.000 1.069 144 M CA 1.765 56.394 55.300 -1.118 0.000 1.102 144 M CB 0.245 32.355 32.600 -0.817 0.000 1.336 144 M HN 0.159 nan 8.290 nan 0.000 0.404 145 E N -0.090 119.974 120.200 -0.226 0.000 2.077 145 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 145 E C 1.881 178.493 176.600 0.020 0.000 0.989 145 E CA 1.559 57.924 56.400 -0.058 0.000 0.800 145 E CB -0.708 28.955 29.700 -0.061 0.000 0.746 145 E HN 0.706 nan 8.360 nan 0.000 0.452 146 G N 0.170 108.956 108.800 -0.023 0.000 2.403 146 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 146 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 146 G C 1.725 176.662 174.900 0.062 0.000 1.154 146 G CA 0.700 45.812 45.100 0.020 0.000 0.784 146 G HN 0.174 nan 8.290 nan 0.000 0.538 147 V N -0.110 119.849 119.914 0.076 0.000 2.358 147 V HA -0.112 4.007 4.120 -0.001 0.000 0.246 147 V C 2.260 178.475 176.094 0.202 0.000 1.047 147 V CA 1.432 63.832 62.300 0.168 0.000 1.035 147 V CB -0.499 31.516 31.823 0.320 0.000 0.658 147 V HN 0.635 nan 8.190 nan 0.000 0.452 148 W N 1.301 122.613 121.300 0.021 0.000 2.374 148 W HA -0.238 4.421 4.660 -0.001 0.000 0.288 148 W C 2.463 179.000 176.519 0.031 0.000 1.218 148 W CA 2.098 59.465 57.345 0.036 0.000 1.245 148 W CB -0.011 29.453 29.460 0.006 0.000 1.126 148 W HN 0.253 nan 8.180 nan 0.000 0.545 149 K N 1.061 121.541 120.400 0.133 0.000 2.103 149 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 149 K C 1.673 178.247 176.600 -0.044 0.000 1.048 149 K CA 1.919 58.227 56.287 0.035 0.000 0.930 149 K CB -0.479 32.054 32.500 0.056 0.000 0.716 149 K HN -0.083 nan 8.250 nan 0.000 0.444 150 E N -0.163 120.026 120.200 -0.018 0.000 2.208 150 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 150 E C 1.896 178.449 176.600 -0.079 0.000 0.988 150 E CA 0.759 57.144 56.400 -0.025 0.000 0.828 150 E CB -0.153 29.561 29.700 0.022 0.000 0.763 150 E HN 0.369 nan 8.360 nan 0.000 0.478 151 M N 0.465 119.965 119.600 -0.165 0.000 2.117 151 M HA -0.112 4.368 4.480 -0.001 0.000 0.262 151 M C 1.870 177.961 176.300 -0.348 0.000 1.065 151 M CA 1.318 56.452 55.300 -0.277 0.000 1.114 151 M CB -0.795 31.454 32.600 -0.584 0.000 1.361 151 M HN 0.115 nan 8.290 nan 0.000 0.408 152 E N 0.124 120.076 120.200 -0.414 0.000 2.110 152 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 152 E C 1.723 178.236 176.600 -0.145 0.000 0.988 152 E CA 0.795 57.026 56.400 -0.281 0.000 0.804 152 E CB -0.166 29.415 29.700 -0.198 0.000 0.745 152 E HN 0.483 nan 8.360 nan 0.000 0.458 153 N N 0.744 119.378 118.700 -0.110 0.000 2.289 153 N HA -0.105 4.634 4.740 -0.001 0.000 0.184 153 N C 1.804 177.274 175.510 -0.067 0.000 1.016 153 N CA 0.699 53.709 53.050 -0.066 0.000 0.872 153 N CB -0.066 38.395 38.487 -0.042 0.000 0.973 153 N HN 0.205 nan 8.380 nan 0.000 0.433 154 L N 0.099 121.273 121.223 -0.082 0.000 2.083 154 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 154 L C 2.097 178.919 176.870 -0.081 0.000 1.083 154 L CA 0.721 55.513 54.840 -0.080 0.000 0.752 154 L CB -0.377 41.631 42.059 -0.085 0.000 0.899 154 L HN -0.026 nan 8.230 nan 0.000 0.433 155 V N -0.060 119.802 119.914 -0.085 0.000 2.379 155 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 155 V C 2.528 178.590 176.094 -0.054 0.000 1.044 155 V CA 1.712 63.973 62.300 -0.066 0.000 1.036 155 V CB -0.527 31.261 31.823 -0.060 0.000 0.664 155 V HN 0.430 nan 8.190 nan 0.000 0.453 156 K N 0.109 120.479 120.400 -0.051 0.000 2.103 156 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 156 K C 1.222 177.797 176.600 -0.041 0.000 1.048 156 K CA 1.871 58.134 56.287 -0.039 0.000 0.930 156 K CB -0.135 32.344 32.500 -0.035 0.000 0.716 156 K HN 0.412 nan 8.250 nan 0.000 0.444 157 D N -0.591 119.781 120.400 -0.047 0.000 2.325 157 D HA 0.092 4.731 4.640 -0.001 0.000 0.225 157 D C 0.648 176.916 176.300 -0.053 0.000 1.096 157 D CA 0.748 54.721 54.000 -0.045 0.000 0.844 157 D CB 0.509 41.285 40.800 -0.040 0.000 0.925 157 D HN 0.490 nan 8.370 nan 0.000 0.513 158 G N 1.068 109.828 108.800 -0.066 0.000 2.187 158 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 158 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 158 G C 1.055 175.910 174.900 -0.075 0.000 1.000 158 G CA 0.456 45.501 45.100 -0.092 0.000 0.718 158 G HN 0.441 nan 8.290 nan 0.000 0.519 159 L N -1.287 119.902 121.223 -0.058 0.000 2.375 159 L HA 0.293 4.633 4.340 -0.001 0.000 0.215 159 L C 0.770 177.615 176.870 -0.043 0.000 1.108 159 L CA 0.485 55.300 54.840 -0.042 0.000 0.830 159 L CB 0.236 42.244 42.059 -0.085 0.000 0.959 159 L HN 0.166 nan 8.230 nan 0.000 0.457 160 V N -0.483 119.390 119.914 -0.068 0.000 2.760 160 V HA 0.235 4.355 4.120 -0.001 0.000 0.309 160 V C 0.307 176.362 176.094 -0.064 0.000 1.077 160 V CA -0.832 61.427 62.300 -0.067 0.000 0.910 160 V CB 2.388 34.154 31.823 -0.095 0.000 1.008 160 V HN -0.024 nan 8.190 nan 0.000 0.424 161 K N 1.064 121.420 120.400 -0.074 0.000 2.186 161 K HA 0.244 4.563 4.320 -0.001 0.000 0.202 161 K C 0.064 176.701 176.600 0.063 0.000 1.052 161 K CA 0.775 57.003 56.287 -0.098 0.000 0.965 161 K CB 0.267 32.577 32.500 -0.317 0.000 0.746 161 K HN 0.678 nan 8.250 nan 0.000 0.457 162 D N -0.090 120.337 120.400 0.044 0.000 2.655 162 D HA 0.327 4.967 4.640 -0.001 0.000 0.229 162 D C -0.570 175.757 176.300 0.044 0.000 1.229 162 D CA -0.528 53.532 54.000 0.099 0.000 0.807 162 D CB 2.504 43.419 40.800 0.192 0.000 1.514 162 D HN -0.090 nan 8.370 nan 0.000 0.444 163 I N -2.026 118.577 120.570 0.054 0.000 2.740 163 I HA 0.911 5.080 4.170 -0.001 0.000 0.303 163 I C 0.082 176.337 176.117 0.231 0.000 1.044 163 I CA -0.677 60.636 61.300 0.022 0.000 1.064 163 I CB 2.339 40.168 38.000 -0.284 0.000 1.249 163 I HN 0.419 nan 8.210 nan 0.000 0.433 164 G N 2.816 111.799 108.800 0.304 0.000 2.749 164 G HA2 0.714 4.674 3.960 -0.001 0.000 0.300 164 G HA3 0.714 4.674 3.960 -0.001 0.000 0.300 164 G C -1.224 174.017 174.900 0.567 0.000 1.352 164 G CA -0.420 44.983 45.100 0.505 0.000 0.789 164 G HN 1.048 nan 8.290 nan 0.000 0.509 165 V N -3.542 116.524 119.914 0.254 0.000 3.078 165 V HA 0.847 4.967 4.120 -0.001 0.000 0.311 165 V C -0.500 175.438 176.094 -0.261 0.000 1.138 165 V CA -1.075 61.172 62.300 -0.089 0.000 1.007 165 V CB 1.181 32.576 31.823 -0.713 0.000 1.045 165 V HN 1.005 nan 8.190 nan 0.000 0.432 166 C N 2.306 121.491 119.300 -0.191 0.000 2.707 166 C HA 0.664 5.123 4.460 -0.001 0.000 0.313 166 C C 0.341 175.328 174.990 -0.005 0.000 1.209 166 C CA -0.385 58.521 59.018 -0.186 0.000 1.635 166 C CB 1.163 28.732 27.740 -0.286 0.000 2.206 166 C HN 1.115 nan 8.230 nan 0.000 0.485 167 N N 0.410 119.149 118.700 0.064 0.000 2.740 167 N HA -0.188 4.551 4.740 -0.001 0.000 0.248 167 N C -0.945 174.744 175.510 0.298 0.000 1.062 167 N CA 0.894 54.052 53.050 0.180 0.000 0.704 167 N CB -1.089 37.158 38.487 -0.400 0.000 0.968 167 N HN 0.751 nan 8.380 nan 0.000 0.547 168 Y N 0.483 120.855 120.300 0.120 0.000 2.480 168 Y HA 0.521 5.070 4.550 -0.001 0.000 0.323 168 Y C 1.565 177.592 175.900 0.212 0.000 1.267 168 Y CA -0.204 57.944 58.100 0.080 0.000 1.336 168 Y CB 0.965 39.428 38.460 0.006 0.000 1.361 168 Y HN 0.155 nan 8.280 nan 0.000 0.518 169 T N -3.153 111.510 114.554 0.181 0.000 2.907 169 T HA 0.415 4.764 4.350 -0.001 0.000 0.290 169 T C 0.469 175.257 174.700 0.147 0.000 1.066 169 T CA -0.733 61.487 62.100 0.201 0.000 1.012 169 T CB 0.943 69.901 68.868 0.149 0.000 1.184 169 T HN 0.254 nan 8.240 nan 0.000 0.522 170 V N 1.127 121.118 119.914 0.129 0.000 2.343 170 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 170 V C 2.915 179.045 176.094 0.061 0.000 1.051 170 V CA 2.555 64.914 62.300 0.097 0.000 1.036 170 V CB -1.371 30.504 31.823 0.086 0.000 0.654 170 V HN 1.098 nan 8.190 nan 0.000 0.451 171 T N -0.392 114.190 114.554 0.046 0.000 2.746 171 T HA -0.198 4.152 4.350 -0.001 0.000 0.267 171 T C 1.907 176.589 174.700 -0.030 0.000 1.039 171 T CA 1.395 63.502 62.100 0.012 0.000 1.142 171 T CB -0.206 68.672 68.868 0.017 0.000 0.866 171 T HN 0.472 nan 8.240 nan 0.000 0.444 172 K N 0.417 120.771 120.400 -0.076 0.000 2.148 172 K HA 0.055 4.374 4.320 -0.001 0.000 0.204 172 K C 2.187 178.807 176.600 0.033 0.000 1.050 172 K CA 0.658 56.837 56.287 -0.179 0.000 0.942 172 K CB -0.295 31.845 32.500 -0.601 0.000 0.724 172 K HN 0.148 nan 8.250 nan 0.000 0.446 173 L N 1.870 123.186 121.223 0.154 0.000 2.056 173 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 173 L C 1.517 178.354 176.870 -0.055 0.000 1.078 173 L CA 1.722 56.639 54.840 0.128 0.000 0.749 173 L CB -0.459 41.656 42.059 0.093 0.000 0.901 173 L HN 0.112 nan 8.230 nan 0.000 0.433 174 N N -0.092 118.575 118.700 -0.056 0.000 2.188 174 N HA -0.209 4.531 4.740 -0.001 0.000 0.184 174 N C 1.967 177.418 175.510 -0.099 0.000 1.018 174 N CA 1.395 54.386 53.050 -0.098 0.000 0.858 174 N CB -0.394 38.068 38.487 -0.042 0.000 0.989 174 N HN 0.421 nan 8.380 nan 0.000 0.426 175 R N 0.688 121.141 120.500 -0.079 0.000 2.073 175 R HA -0.100 4.240 4.340 -0.001 0.000 0.234 175 R C 2.083 178.305 176.300 -0.129 0.000 1.134 175 R CA 1.053 57.097 56.100 -0.094 0.000 0.952 175 R CB -0.434 29.805 30.300 -0.100 0.000 0.850 175 R HN 0.118 nan 8.270 nan 0.000 0.433 176 L N 1.231 122.368 121.223 -0.144 0.000 2.046 176 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 176 L C 2.025 178.725 176.870 -0.284 0.000 1.077 176 L CA 1.658 56.339 54.840 -0.265 0.000 0.747 176 L CB -0.388 41.459 42.059 -0.353 0.000 0.896 176 L HN 0.272 nan 8.230 nan 0.000 0.432 177 L N -0.986 120.092 121.223 -0.242 0.000 2.275 177 L HA -0.143 4.197 4.340 -0.001 0.000 0.215 177 L C 2.608 179.398 176.870 -0.133 0.000 1.119 177 L CA 0.793 55.504 54.840 -0.214 0.000 0.790 177 L CB -0.497 41.383 42.059 -0.297 0.000 0.919 177 L HN 0.269 nan 8.230 nan 0.000 0.443 178 R N -1.042 119.391 120.500 -0.113 0.000 2.189 178 R HA -0.083 4.256 4.340 -0.001 0.000 0.218 178 R C 2.463 178.732 176.300 -0.052 0.000 1.074 178 R CA 1.300 57.359 56.100 -0.067 0.000 0.991 178 R CB -0.043 30.223 30.300 -0.058 0.000 0.883 178 R HN 0.220 nan 8.270 nan 0.000 0.457 179 S N 0.201 115.858 115.700 -0.072 0.000 2.506 179 S HA 0.201 4.670 4.470 -0.001 0.000 0.230 179 S C 0.723 175.329 174.600 0.011 0.000 1.066 179 S CA 0.044 58.223 58.200 -0.035 0.000 0.940 179 S CB 0.183 63.353 63.200 -0.050 0.000 0.818 179 S HN 0.282 nan 8.310 nan 0.000 0.518 180 A N 1.847 124.651 122.820 -0.027 0.000 2.567 180 A HA 0.223 4.542 4.320 -0.001 0.000 0.240 180 A C 0.899 178.570 177.584 0.145 0.000 1.053 180 A CA 0.199 52.302 52.037 0.111 0.000 0.755 180 A CB 0.084 19.073 19.000 -0.018 0.000 0.978 180 A HN 0.637 nan 8.150 nan 0.000 0.507 181 K N 1.648 122.170 120.400 0.204 0.000 2.211 181 K HA 0.204 4.523 4.320 -0.001 0.000 0.201 181 K C -0.164 176.522 176.600 0.144 0.000 1.052 181 K CA 0.839 57.203 56.287 0.129 0.000 0.973 181 K CB 0.159 32.717 32.500 0.095 0.000 0.766 181 K HN 0.743 nan 8.250 nan 0.000 0.466 182 I N 3.648 124.356 120.570 0.231 0.000 2.382 182 I HA 0.213 4.382 4.170 -0.001 0.000 0.285 182 I C -2.391 173.955 176.117 0.380 0.000 1.007 182 I CA -2.666 58.767 61.300 0.222 0.000 1.142 182 I CB 1.655 39.742 38.000 0.146 0.000 1.289 182 I HN -0.116 nan 8.210 nan 0.000 0.453 183 P HA 0.198 nan 4.420 nan 0.000 0.274 183 P C -2.601 174.875 177.300 0.292 0.000 1.237 183 P CA -1.554 61.658 63.100 0.188 0.000 0.793 183 P CB -0.148 31.604 31.700 0.086 0.000 0.977 184 P HA 0.003 nan 4.420 nan 0.000 0.264 184 P C 0.468 177.890 177.300 0.204 0.000 1.193 184 P CA 0.228 63.494 63.100 0.276 0.000 0.763 184 P CB 0.421 32.103 31.700 -0.030 0.000 0.810 185 A N 3.942 126.908 122.820 0.242 0.000 1.970 185 A HA 0.122 4.441 4.320 -0.001 0.000 0.216 185 A C 0.894 178.608 177.584 0.216 0.000 1.170 185 A CA 1.259 53.419 52.037 0.204 0.000 0.645 185 A CB -0.056 19.070 19.000 0.209 0.000 0.816 185 A HN 0.456 nan 8.150 nan 0.000 0.447 186 V N -1.713 118.348 119.914 0.245 0.000 2.971 186 V HA 0.387 4.507 4.120 -0.001 0.000 0.309 186 V C -1.094 175.116 176.094 0.193 0.000 1.130 186 V CA -0.884 61.570 62.300 0.257 0.000 0.964 186 V CB 1.522 33.581 31.823 0.393 0.000 1.029 186 V HN 0.279 nan 8.190 nan 0.000 0.427 187 C N 4.229 123.553 119.300 0.041 0.000 2.301 187 C HA 0.630 5.089 4.460 -0.001 0.000 0.323 187 C C -0.257 174.666 174.990 -0.111 0.000 1.265 187 C CA -0.323 58.657 59.018 -0.064 0.000 1.503 187 C CB 0.581 28.278 27.740 -0.071 0.000 2.195 187 C HN 1.001 nan 8.230 nan 0.000 0.477 188 Q N 6.449 126.137 119.800 -0.187 0.000 2.290 188 Q HA 0.664 5.003 4.340 -0.001 0.000 0.259 188 Q C -1.010 174.976 176.000 -0.023 0.000 0.941 188 Q CA -0.321 55.414 55.803 -0.113 0.000 0.912 188 Q CB 0.941 29.567 28.738 -0.186 0.000 1.244 188 Q HN 0.768 nan 8.270 nan 0.000 0.441 189 M N 2.268 121.806 119.600 -0.104 0.000 2.531 189 M HA 0.285 4.764 4.480 -0.001 0.000 0.286 189 M C -0.872 174.949 176.300 -0.798 0.000 1.232 189 M CA -0.681 54.444 55.300 -0.291 0.000 0.877 189 M CB 1.885 34.376 32.600 -0.183 0.000 1.726 189 M HN 0.700 nan 8.290 nan 0.000 0.463 190 E N 2.383 121.843 120.200 -1.234 0.000 2.351 190 E HA 0.345 4.694 4.350 -0.001 0.000 0.266 190 E C -1.394 175.022 176.600 -0.306 0.000 1.031 190 E CA 0.471 56.236 56.400 -1.058 0.000 0.911 190 E CB 0.587 29.933 29.700 -0.590 0.000 0.986 190 E HN 0.532 nan 8.360 nan 0.000 0.446 191 M N 4.106 123.604 119.600 -0.169 0.000 2.322 191 M HA 0.316 4.795 4.480 -0.001 0.000 0.286 191 M C -1.440 174.903 176.300 0.071 0.000 1.111 191 M CA -0.640 54.598 55.300 -0.105 0.000 0.941 191 M CB 2.193 34.723 32.600 -0.117 0.000 1.671 191 M HN 0.708 nan 8.290 nan 0.000 0.470 192 H N 0.092 119.292 119.070 0.215 0.000 2.921 192 H HA 0.517 5.072 4.556 -0.001 0.000 0.287 192 H C -3.310 171.837 175.328 -0.301 0.000 1.434 192 H CA -1.762 54.306 56.048 0.033 0.000 1.178 192 H CB 0.053 29.813 29.762 -0.004 0.000 1.836 192 H HN 0.235 nan 8.280 nan 0.000 0.495 193 P HA 0.178 nan 4.420 nan 0.000 0.265 193 P C 0.980 178.226 177.300 -0.089 0.000 1.193 193 P CA 2.441 65.148 63.100 -0.655 0.000 0.765 193 P CB 0.582 31.837 31.700 -0.741 0.000 0.823 194 G N 1.293 110.058 108.800 -0.059 0.000 2.195 194 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.246 194 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.246 194 G C -0.331 174.681 174.900 0.187 0.000 0.984 194 G CA -0.250 44.903 45.100 0.088 0.000 0.633 194 G HN 0.608 nan 8.290 nan 0.000 0.525 195 W N 1.322 122.470 121.300 -0.254 0.000 1.824 195 W HA 0.384 5.043 4.660 -0.001 0.000 0.304 195 W C 0.411 176.740 176.519 -0.317 0.000 1.021 195 W CA -0.425 56.709 57.345 -0.352 0.000 1.088 195 W CB 0.005 29.143 29.460 -0.536 0.000 1.089 195 W HN 0.110 nan 8.180 nan 0.000 0.296 196 K N 1.336 121.478 120.400 -0.431 0.000 2.167 196 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 196 K C 1.071 177.449 176.600 -0.370 0.000 1.052 196 K CA 0.417 56.572 56.287 -0.220 0.000 0.956 196 K CB 0.005 32.462 32.500 -0.071 0.000 0.735 196 K HN 0.171 nan 8.250 nan 0.000 0.451 197 N N 2.054 120.335 118.700 -0.700 0.000 2.688 197 N HA -0.187 4.553 4.740 -0.001 0.000 0.258 197 N C -0.372 175.010 175.510 -0.213 0.000 1.016 197 N CA 0.577 53.306 53.050 -0.535 0.000 0.747 197 N CB -0.849 37.393 38.487 -0.409 0.000 0.895 197 N HN 0.224 nan 8.380 nan 0.000 0.543 198 D N 0.088 120.392 120.400 -0.160 0.000 2.218 198 D HA -0.149 4.491 4.640 -0.001 0.000 0.204 198 D C 1.706 178.005 176.300 -0.001 0.000 0.976 198 D CA 0.862 54.855 54.000 -0.011 0.000 0.853 198 D CB 0.187 40.962 40.800 -0.042 0.000 0.939 198 D HN 0.626 nan 8.370 nan 0.000 0.481 199 K N 0.407 120.775 120.400 -0.054 0.000 2.026 199 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 199 K C 2.102 178.722 176.600 0.033 0.000 1.048 199 K CA 0.806 57.083 56.287 -0.017 0.000 0.929 199 K CB -0.134 32.350 32.500 -0.027 0.000 0.713 199 K HN -0.003 nan 8.250 nan 0.000 0.439 200 I N 0.696 121.290 120.570 0.039 0.000 2.439 200 I HA -0.169 4.000 4.170 -0.001 0.000 0.251 200 I C 1.808 178.009 176.117 0.140 0.000 1.139 200 I CA 0.793 62.142 61.300 0.083 0.000 1.438 200 I CB -0.290 37.754 38.000 0.074 0.000 1.085 200 I HN 0.186 nan 8.210 nan 0.000 0.427 201 F N 1.842 121.747 119.950 -0.075 0.000 2.102 201 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 201 F C 2.366 178.128 175.800 -0.062 0.000 1.105 201 F CA 1.847 59.795 58.000 -0.088 0.000 1.239 201 F CB -0.767 38.162 39.000 -0.119 0.000 0.991 201 F HN 0.225 nan 8.300 nan 0.000 0.474 202 E N -0.128 120.094 120.200 0.037 0.000 2.110 202 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 202 E C 2.317 178.910 176.600 -0.012 0.000 0.988 202 E CA 1.019 57.368 56.400 -0.085 0.000 0.804 202 E CB -0.312 29.340 29.700 -0.080 0.000 0.745 202 E HN 0.405 nan 8.360 nan 0.000 0.458 203 A N 0.748 123.603 122.820 0.059 0.000 1.930 203 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 203 A C 2.405 180.086 177.584 0.161 0.000 1.175 203 A CA 1.003 53.108 52.037 0.113 0.000 0.627 203 A CB -0.720 18.355 19.000 0.125 0.000 0.815 203 A HN 0.332 nan 8.150 nan 0.000 0.443 204 C N -0.575 118.808 119.300 0.139 0.000 2.453 204 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 204 C C 2.694 177.748 174.990 0.107 0.000 1.262 204 C CA 1.239 60.341 59.018 0.139 0.000 1.718 204 C CB -1.023 26.800 27.740 0.137 0.000 2.031 204 C HN 0.616 nan 8.230 nan 0.000 0.480 205 K N 0.977 121.405 120.400 0.048 0.000 2.103 205 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 205 K C 2.097 178.663 176.600 -0.057 0.000 1.048 205 K CA 1.384 57.650 56.287 -0.035 0.000 0.930 205 K CB -0.233 32.156 32.500 -0.186 0.000 0.716 205 K HN 0.466 nan 8.250 nan 0.000 0.444 206 K N 0.315 120.664 120.400 -0.086 0.000 2.152 206 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 206 K C 1.133 177.517 176.600 -0.359 0.000 1.048 206 K CA 1.266 57.425 56.287 -0.214 0.000 0.933 206 K CB 0.111 32.469 32.500 -0.235 0.000 0.721 206 K HN 0.296 nan 8.250 nan 0.000 0.447 207 H N -1.416 117.652 119.070 -0.003 0.000 2.542 207 H HA 0.155 4.711 4.556 -0.001 0.000 0.283 207 H C 0.618 175.956 175.328 0.016 0.000 1.059 207 H CA 0.584 56.635 56.048 0.004 0.000 1.162 207 H CB 1.029 30.791 29.762 -0.000 0.000 1.539 207 H HN 0.463 nan 8.280 nan 0.000 0.543 208 G N 1.869 110.712 108.800 0.072 0.000 2.198 208 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.260 208 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.260 208 G C 0.129 175.094 174.900 0.107 0.000 1.025 208 G CA 0.140 45.285 45.100 0.075 0.000 0.769 208 G HN 0.358 nan 8.290 nan 0.000 0.507 209 I N 0.522 121.163 120.570 0.118 0.000 2.331 209 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 209 I C 0.859 177.046 176.117 0.117 0.000 0.998 209 I CA -1.168 60.202 61.300 0.117 0.000 1.267 209 I CB 0.951 39.003 38.000 0.087 0.000 1.386 209 I HN 0.282 nan 8.210 nan 0.000 0.476 210 H N 6.345 125.437 119.070 0.038 0.000 2.707 210 H HA 0.347 4.902 4.556 -0.001 0.000 0.359 210 H C -0.800 174.496 175.328 -0.054 0.000 1.113 210 H CA 0.087 56.116 56.048 -0.032 0.000 1.422 210 H CB 1.009 30.730 29.762 -0.068 0.000 1.443 210 H HN 0.356 nan 8.280 nan 0.000 0.591 211 I N 4.330 124.314 120.570 -0.977 0.000 2.474 211 I HA 0.436 4.606 4.170 -0.001 0.000 0.294 211 I C -0.648 174.960 176.117 -0.848 0.000 1.005 211 I CA -0.285 60.591 61.300 -0.706 0.000 1.113 211 I CB 1.455 39.098 38.000 -0.595 0.000 1.289 211 I HN 0.870 nan 8.210 nan 0.000 0.436 212 T N 6.868 121.185 114.554 -0.395 0.000 2.779 212 T HA 0.714 5.064 4.350 -0.001 0.000 0.280 212 T C 0.019 174.642 174.700 -0.127 0.000 0.987 212 T CA -0.169 61.832 62.100 -0.165 0.000 0.966 212 T CB 1.261 70.183 68.868 0.090 0.000 0.933 212 T HN 1.141 nan 8.240 nan 0.000 0.442 213 A N 3.888 126.651 122.820 -0.095 0.000 2.302 213 A HA 0.597 4.916 4.320 -0.001 0.000 0.295 213 A C -0.298 177.347 177.584 0.102 0.000 1.235 213 A CA -0.597 51.405 52.037 -0.057 0.000 0.876 213 A CB -0.382 18.604 19.000 -0.024 0.000 1.133 213 A HN 0.817 nan 8.150 nan 0.000 0.533 214 Y N 0.968 121.305 120.300 0.062 0.000 2.432 214 Y HA 0.562 5.112 4.550 -0.001 0.000 0.322 214 Y C 0.607 176.610 175.900 0.173 0.000 1.246 214 Y CA -1.307 56.858 58.100 0.108 0.000 1.268 214 Y CB 0.395 38.901 38.460 0.077 0.000 1.276 214 Y HN 0.737 nan 8.280 nan 0.000 0.499 215 S N 1.563 117.584 115.700 0.536 0.000 3.559 215 S HA -0.129 4.341 4.470 -0.001 0.000 0.369 215 S C -1.694 173.081 174.600 0.292 0.000 0.987 215 S CA 0.636 59.076 58.200 0.401 0.000 1.187 215 S CB -1.265 62.228 63.200 0.489 0.000 0.914 215 S HN 0.856 nan 8.310 nan 0.000 0.480 216 P HA -0.038 nan 4.420 nan 0.000 0.225 216 P C 0.889 178.277 177.300 0.145 0.000 1.148 216 P CA 0.840 64.078 63.100 0.230 0.000 0.779 216 P CB -0.013 31.811 31.700 0.207 0.000 0.780 217 L N -1.873 119.392 121.223 0.070 0.000 2.628 217 L HA 0.381 4.720 4.340 -0.001 0.000 0.229 217 L C 1.387 178.179 176.870 -0.131 0.000 1.137 217 L CA 0.477 55.313 54.840 -0.006 0.000 0.909 217 L CB -0.721 41.348 42.059 0.015 0.000 1.137 217 L HN 0.061 nan 8.230 nan 0.000 0.470 218 G N -0.136 108.500 108.800 -0.273 0.000 2.132 218 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.234 218 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.234 218 G C 0.368 175.159 174.900 -0.182 0.000 0.989 218 G CA 0.385 45.173 45.100 -0.520 0.000 0.676 218 G HN 0.401 nan 8.290 nan 0.000 0.522 219 S N -1.729 113.952 115.700 -0.032 0.000 3.251 219 S HA -0.195 4.275 4.470 -0.001 0.000 0.633 219 S C 2.085 176.665 174.600 -0.034 0.000 2.788 219 S CA 2.063 60.290 58.200 0.045 0.000 3.086 219 S CB -1.213 62.080 63.200 0.155 0.000 0.327 219 S HN 2.285 nan 8.310 nan 0.000 1.718 220 S N 0.151 115.817 115.700 -0.056 0.000 2.421 220 S HA 0.125 4.594 4.470 -0.001 0.000 0.224 220 S C 1.364 175.918 174.600 -0.077 0.000 1.035 220 S CA 1.175 59.321 58.200 -0.091 0.000 0.953 220 S CB -0.491 62.631 63.200 -0.131 0.000 0.810 220 S HN 0.667 nan 8.310 nan 0.000 0.497 221 E N 1.989 122.161 120.200 -0.048 0.000 2.110 221 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 221 E C 1.040 177.613 176.600 -0.045 0.000 0.988 221 E CA 1.054 57.433 56.400 -0.034 0.000 0.804 221 E CB -0.059 29.643 29.700 0.004 0.000 0.745 221 E HN 0.540 nan 8.360 nan 0.000 0.458 222 K N 0.729 121.091 120.400 -0.062 0.000 2.934 222 K HA 0.147 4.467 4.320 -0.001 0.000 0.210 222 K C -0.464 176.063 176.600 -0.122 0.000 1.122 222 K CA -0.293 55.944 56.287 -0.083 0.000 1.033 222 K CB 0.344 32.793 32.500 -0.085 0.000 0.779 222 K HN 0.047 nan 8.250 nan 0.000 0.459 223 N N 1.614 120.249 118.700 -0.108 0.000 2.357 223 N HA -0.054 4.686 4.740 -0.001 0.000 0.257 223 N C 0.400 175.851 175.510 -0.099 0.000 1.250 223 N CA 0.527 53.509 53.050 -0.114 0.000 0.862 223 N CB 0.699 39.115 38.487 -0.118 0.000 1.066 223 N HN 0.264 nan 8.380 nan 0.000 0.468 224 L N 3.088 124.255 121.223 -0.094 0.000 2.640 224 L HA 0.154 4.493 4.340 -0.001 0.000 0.230 224 L C 2.130 178.992 176.870 -0.012 0.000 1.123 224 L CA -0.089 54.713 54.840 -0.063 0.000 0.900 224 L CB 0.021 42.022 42.059 -0.097 0.000 1.146 224 L HN 0.604 nan 8.230 nan 0.000 0.484 225 A N -0.715 122.105 122.820 -0.001 0.000 2.019 225 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 225 A C 1.716 179.427 177.584 0.211 0.000 1.164 225 A CA 1.297 53.378 52.037 0.073 0.000 0.644 225 A CB -0.640 18.393 19.000 0.054 0.000 0.805 225 A HN 0.535 nan 8.150 nan 0.000 0.449 226 H N -1.279 117.774 119.070 -0.029 0.000 2.520 226 H HA 0.080 4.636 4.556 -0.001 0.000 0.284 226 H C -0.406 174.906 175.328 -0.028 0.000 1.037 226 H CA -0.546 55.487 56.048 -0.025 0.000 1.168 226 H CB 0.358 30.105 29.762 -0.024 0.000 1.497 226 H HN 0.453 nan 8.280 nan 0.000 0.547 227 D N 2.596 123.041 120.400 0.074 0.000 2.348 227 D HA -0.012 4.628 4.640 -0.001 0.000 0.253 227 D C -1.416 174.885 176.300 0.003 0.000 1.161 227 D CA -1.785 52.227 54.000 0.021 0.000 0.876 227 D CB 1.963 42.756 40.800 -0.012 0.000 1.160 227 D HN 0.155 nan 8.370 nan 0.000 0.459 228 P HA -0.164 nan 4.420 nan 0.000 0.218 228 P C 1.613 178.904 177.300 -0.015 0.000 1.148 228 P CA 0.655 63.746 63.100 -0.014 0.000 0.822 228 P CB 0.388 32.081 31.700 -0.013 0.000 0.784 229 V N 0.181 120.084 119.914 -0.019 0.000 2.358 229 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 229 V C 2.882 178.963 176.094 -0.022 0.000 1.047 229 V CA 1.606 63.893 62.300 -0.022 0.000 1.035 229 V CB -1.087 30.714 31.823 -0.036 0.000 0.658 229 V HN -0.052 nan 8.190 nan 0.000 0.452 230 V N -0.141 119.755 119.914 -0.030 0.000 2.427 230 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 230 V C 2.386 178.480 176.094 -0.000 0.000 1.051 230 V CA 1.850 64.136 62.300 -0.022 0.000 1.048 230 V CB -0.663 31.141 31.823 -0.031 0.000 0.666 230 V HN 0.598 nan 8.190 nan 0.000 0.456 231 E N 0.160 120.356 120.200 -0.005 0.000 2.077 231 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 231 E C 2.260 178.854 176.600 -0.010 0.000 0.989 231 E CA 1.429 57.822 56.400 -0.011 0.000 0.800 231 E CB -0.151 29.532 29.700 -0.029 0.000 0.746 231 E HN 0.545 nan 8.360 nan 0.000 0.452 232 K N 0.859 121.255 120.400 -0.006 0.000 2.057 232 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 232 K C 2.054 178.661 176.600 0.011 0.000 1.049 232 K CA 1.176 57.463 56.287 -0.001 0.000 0.931 232 K CB 0.056 32.557 32.500 0.001 0.000 0.714 232 K HN -0.050 nan 8.250 nan 0.000 0.440 233 V N 1.264 121.192 119.914 0.023 0.000 2.307 233 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 233 V C 2.459 178.575 176.094 0.037 0.000 1.045 233 V CA 1.950 64.279 62.300 0.048 0.000 1.024 233 V CB -0.766 31.103 31.823 0.076 0.000 0.651 233 V HN 0.513 nan 8.190 nan 0.000 0.449 234 A N 0.551 123.385 122.820 0.022 0.000 1.908 234 A HA -0.252 4.067 4.320 -0.001 0.000 0.218 234 A C 2.063 179.627 177.584 -0.033 0.000 1.181 234 A CA 2.127 54.161 52.037 -0.006 0.000 0.627 234 A CB -0.719 18.279 19.000 -0.003 0.000 0.818 234 A HN 0.596 nan 8.150 nan 0.000 0.445 235 N N 0.035 118.721 118.700 -0.023 0.000 2.223 235 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 235 N C 1.494 176.987 175.510 -0.028 0.000 1.016 235 N CA 1.391 54.423 53.050 -0.030 0.000 0.863 235 N CB -0.278 38.195 38.487 -0.024 0.000 0.983 235 N HN 0.597 nan 8.380 nan 0.000 0.429 236 K N 0.389 120.782 120.400 -0.013 0.000 2.296 236 K HA 0.108 4.427 4.320 -0.001 0.000 0.200 236 K C 1.487 178.078 176.600 -0.015 0.000 1.048 236 K CA 0.506 56.790 56.287 -0.005 0.000 0.966 236 K CB 0.196 32.706 32.500 0.017 0.000 0.754 236 K HN 0.181 nan 8.250 nan 0.000 0.466 237 L N -0.043 121.158 121.223 -0.036 0.000 2.640 237 L HA 0.126 4.466 4.340 -0.001 0.000 0.230 237 L C -0.004 176.767 176.870 -0.166 0.000 1.123 237 L CA -0.260 54.531 54.840 -0.081 0.000 0.900 237 L CB -0.381 41.631 42.059 -0.078 0.000 1.146 237 L HN 0.216 nan 8.230 nan 0.000 0.484 238 N N 1.137 119.759 118.700 -0.130 0.000 2.738 238 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 238 N C -0.628 174.748 175.510 -0.224 0.000 1.047 238 N CA 0.691 53.656 53.050 -0.142 0.000 0.707 238 N CB -0.286 38.128 38.487 -0.122 0.000 0.937 238 N HN 0.155 nan 8.380 nan 0.000 0.545 239 K N -0.551 119.704 120.400 -0.242 0.000 2.400 239 K HA 0.516 4.836 4.320 -0.001 0.000 0.246 239 K C 0.305 176.823 176.600 -0.137 0.000 0.995 239 K CA -0.409 55.695 56.287 -0.305 0.000 0.840 239 K CB 0.998 33.155 32.500 -0.572 0.000 1.293 239 K HN 0.263 nan 8.250 nan 0.000 0.445 240 T N -1.957 112.550 114.554 -0.079 0.000 2.882 240 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 240 T C -1.865 172.850 174.700 0.025 0.000 1.014 240 T CA -1.396 60.697 62.100 -0.012 0.000 1.049 240 T CB 1.014 69.893 68.868 0.018 0.000 1.001 240 T HN 0.108 nan 8.240 nan 0.000 0.525 241 P HA 0.025 nan 4.420 nan 0.000 0.216 241 P C 1.806 179.152 177.300 0.076 0.000 1.150 241 P CA 1.212 64.345 63.100 0.054 0.000 0.837 241 P CB -0.386 31.349 31.700 0.057 0.000 0.786 242 G N -0.278 108.569 108.800 0.077 0.000 2.418 242 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 242 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 242 G C 1.535 176.515 174.900 0.134 0.000 1.158 242 G CA 0.571 45.725 45.100 0.091 0.000 0.771 242 G HN 0.296 nan 8.290 nan 0.000 0.545 243 Q N -0.318 119.574 119.800 0.154 0.000 2.124 243 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 243 Q C 2.830 179.057 176.000 0.379 0.000 0.977 243 Q CA 1.244 57.203 55.803 0.260 0.000 0.850 243 Q CB -0.177 28.711 28.738 0.249 0.000 0.901 243 Q HN 0.385 nan 8.270 nan 0.000 0.429 244 V N 0.869 120.968 119.914 0.308 0.000 2.358 244 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 244 V C 2.112 178.372 176.094 0.278 0.000 1.047 244 V CA 1.493 64.001 62.300 0.348 0.000 1.035 244 V CB -0.431 31.520 31.823 0.214 0.000 0.658 244 V HN 0.336 nan 8.190 nan 0.000 0.452 245 L N -0.749 120.584 121.223 0.183 0.000 2.046 245 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 245 L C 2.303 179.321 176.870 0.248 0.000 1.077 245 L CA 1.632 56.566 54.840 0.158 0.000 0.747 245 L CB -0.469 41.636 42.059 0.077 0.000 0.896 245 L HN 0.254 nan 8.230 nan 0.000 0.432 246 I N -0.386 120.303 120.570 0.198 0.000 2.252 246 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 246 I C 2.591 178.780 176.117 0.121 0.000 1.102 246 I CA 0.936 62.330 61.300 0.157 0.000 1.385 246 I CB -0.181 37.880 38.000 0.103 0.000 1.064 246 I HN 0.130 nan 8.210 nan 0.000 0.414 247 K N 0.575 121.032 120.400 0.095 0.000 2.147 247 K HA -0.252 4.067 4.320 -0.001 0.000 0.205 247 K C 1.893 178.569 176.600 0.127 0.000 1.049 247 K CA 1.403 57.652 56.287 -0.064 0.000 0.936 247 K CB -0.622 31.702 32.500 -0.294 0.000 0.722 247 K HN 0.388 nan 8.250 nan 0.000 0.446 248 W N 0.732 122.094 121.300 0.103 0.000 2.338 248 W HA -0.194 4.465 4.660 -0.001 0.000 0.304 248 W C 1.860 178.506 176.519 0.211 0.000 1.212 248 W CA 2.582 60.060 57.345 0.222 0.000 1.264 248 W CB -0.541 29.003 29.460 0.140 0.000 1.142 248 W HN 0.139 nan 8.180 nan 0.000 0.512 249 A N 0.231 123.238 122.820 0.311 0.000 1.877 249 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 249 A C 2.092 179.685 177.584 0.014 0.000 1.186 249 A CA 1.869 53.961 52.037 0.090 0.000 0.620 249 A CB -1.123 17.977 19.000 0.167 0.000 0.822 249 A HN 0.377 nan 8.150 nan 0.000 0.443 250 L N -0.916 120.334 121.223 0.046 0.000 2.083 250 L HA -0.247 4.092 4.340 -0.001 0.000 0.209 250 L C 2.828 179.703 176.870 0.008 0.000 1.083 250 L CA 1.516 56.390 54.840 0.058 0.000 0.752 250 L CB -0.613 41.425 42.059 -0.035 0.000 0.899 250 L HN 0.495 nan 8.230 nan 0.000 0.433 251 Q N -0.269 119.492 119.800 -0.065 0.000 2.224 251 Q HA -0.150 4.189 4.340 -0.001 0.000 0.203 251 Q C 2.194 178.089 176.000 -0.175 0.000 0.970 251 Q CA 1.009 56.703 55.803 -0.180 0.000 0.865 251 Q CB 0.044 28.594 28.738 -0.312 0.000 0.922 251 Q HN 0.452 nan 8.270 nan 0.000 0.445 252 R N -0.877 119.571 120.500 -0.087 0.000 2.276 252 R HA 0.005 4.344 4.340 -0.001 0.000 0.203 252 R C 0.962 177.349 176.300 0.145 0.000 1.017 252 R CA 0.650 56.747 56.100 -0.005 0.000 1.010 252 R CB 0.316 30.512 30.300 -0.173 0.000 0.900 252 R HN 0.347 nan 8.270 nan 0.000 0.469 253 G N 1.334 110.217 108.800 0.139 0.000 2.130 253 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 253 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 253 G C 0.156 175.164 174.900 0.179 0.000 0.999 253 G CA 0.312 45.581 45.100 0.280 0.000 0.686 253 G HN 0.421 nan 8.290 nan 0.000 0.515 254 T N -1.406 113.142 114.554 -0.010 0.000 2.940 254 T HA 0.803 5.152 4.350 -0.001 0.000 0.288 254 T C 0.744 175.362 174.700 -0.137 0.000 1.033 254 T CA 0.457 62.364 62.100 -0.323 0.000 1.033 254 T CB 1.974 70.578 68.868 -0.440 0.000 1.079 254 T HN 1.239 nan 8.240 nan 0.000 0.496 255 S N 0.680 116.257 115.700 -0.205 0.000 2.634 255 S HA 0.678 5.148 4.470 -0.001 0.000 0.261 255 S C -0.130 174.534 174.600 0.107 0.000 1.271 255 S CA -0.746 57.560 58.200 0.176 0.000 0.985 255 S CB 1.091 64.501 63.200 0.350 0.000 0.968 255 S HN 1.305 nan 8.310 nan 0.000 0.568 256 V N 0.626 120.630 119.914 0.151 0.000 2.969 256 V HA 0.575 4.694 4.120 -0.001 0.000 0.304 256 V C -1.445 174.708 176.094 0.099 0.000 1.192 256 V CA -0.988 61.382 62.300 0.116 0.000 0.962 256 V CB 1.808 33.701 31.823 0.117 0.000 1.045 256 V HN 1.001 nan 8.190 nan 0.000 0.428 257 I N 4.180 124.821 120.570 0.118 0.000 2.925 257 I HA 0.554 4.724 4.170 -0.001 0.000 0.296 257 I C -2.600 173.608 176.117 0.151 0.000 1.413 257 I CA -1.785 59.575 61.300 0.101 0.000 0.932 257 I CB 1.375 39.427 38.000 0.087 0.000 1.873 257 I HN 0.388 nan 8.210 nan 0.000 0.619 258 P HA 0.028 nan 4.420 nan 0.000 0.268 258 P C -0.696 176.689 177.300 0.143 0.000 1.205 258 P CA 0.089 63.283 63.100 0.157 0.000 0.771 258 P CB 1.299 33.093 31.700 0.156 0.000 0.858 259 K N 2.136 122.604 120.400 0.112 0.000 2.182 259 K HA 0.500 4.819 4.320 -0.001 0.000 0.262 259 K C -1.110 175.510 176.600 0.033 0.000 0.957 259 K CA -0.501 55.828 56.287 0.069 0.000 0.842 259 K CB 1.208 33.745 32.500 0.062 0.000 1.099 259 K HN 0.480 nan 8.250 nan 0.000 0.438 260 S N 1.298 117.005 115.700 0.011 0.000 2.537 260 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 260 S C -0.063 174.526 174.600 -0.019 0.000 1.142 260 S CA -0.381 57.816 58.200 -0.004 0.000 0.870 260 S CB 1.074 64.284 63.200 0.018 0.000 1.112 260 S HN 0.608 nan 8.310 nan 0.000 0.466 261 S N 2.329 118.015 115.700 -0.023 0.000 2.557 261 S HA 0.385 4.855 4.470 -0.001 0.000 0.223 261 S C -0.065 174.541 174.600 0.010 0.000 0.969 261 S CA -0.324 57.868 58.200 -0.013 0.000 0.927 261 S CB -0.307 62.876 63.200 -0.028 0.000 0.806 261 S HN 0.558 nan 8.310 nan 0.000 0.489 262 K N 1.722 122.128 120.400 0.010 0.000 2.265 262 K HA 0.353 4.672 4.320 -0.001 0.000 0.267 262 K C -0.346 176.277 176.600 0.039 0.000 0.994 262 K CA -0.578 55.725 56.287 0.027 0.000 0.860 262 K CB 1.233 33.744 32.500 0.017 0.000 1.099 262 K HN -0.116 nan 8.250 nan 0.000 0.448 263 D N 2.428 122.866 120.400 0.063 0.000 2.133 263 D HA -0.201 4.439 4.640 -0.001 0.000 0.195 263 D C 1.042 177.377 176.300 0.057 0.000 0.997 263 D CA 1.580 55.616 54.000 0.060 0.000 0.840 263 D CB 0.333 41.194 40.800 0.102 0.000 0.947 263 D HN 0.598 nan 8.370 nan 0.000 0.452 264 E N 0.263 120.497 120.200 0.056 0.000 2.085 264 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 264 E C 2.244 178.883 176.600 0.065 0.000 0.994 264 E CA 0.740 57.174 56.400 0.057 0.000 0.801 264 E CB -0.030 29.697 29.700 0.045 0.000 0.743 264 E HN 0.256 nan 8.360 nan 0.000 0.453 265 R N 0.260 120.796 120.500 0.059 0.000 2.119 265 R HA 0.009 4.349 4.340 -0.001 0.000 0.222 265 R C 2.425 178.786 176.300 0.102 0.000 1.088 265 R CA 0.579 56.722 56.100 0.071 0.000 0.984 265 R CB -0.125 30.206 30.300 0.051 0.000 0.884 265 R HN 0.165 nan 8.270 nan 0.000 0.447 266 I N 0.960 121.580 120.570 0.084 0.000 2.208 266 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 266 I C 2.401 178.666 176.117 0.247 0.000 1.097 266 I CA 1.256 62.618 61.300 0.103 0.000 1.363 266 I CB -0.152 37.821 38.000 -0.045 0.000 1.051 266 I HN 0.026 nan 8.210 nan 0.000 0.413 267 K N 1.307 121.814 120.400 0.177 0.000 2.025 267 K HA -0.227 4.092 4.320 -0.001 0.000 0.207 267 K C 2.018 178.723 176.600 0.174 0.000 1.049 267 K CA 1.651 58.054 56.287 0.193 0.000 0.933 267 K CB -0.300 32.276 32.500 0.127 0.000 0.714 267 K HN 0.291 nan 8.250 nan 0.000 0.438 268 E N 0.056 120.338 120.200 0.136 0.000 2.097 268 E HA -0.239 4.111 4.350 -0.001 0.000 0.196 268 E C 1.169 177.851 176.600 0.137 0.000 1.000 268 E CA 1.475 57.945 56.400 0.117 0.000 0.804 268 E CB -0.143 29.611 29.700 0.091 0.000 0.740 268 E HN 0.319 nan 8.360 nan 0.000 0.454 269 N N 0.360 119.158 118.700 0.164 0.000 2.520 269 N HA -0.104 4.636 4.740 -0.001 0.000 0.185 269 N C 1.415 176.988 175.510 0.106 0.000 1.068 269 N CA 0.660 53.806 53.050 0.161 0.000 0.911 269 N CB 0.021 38.633 38.487 0.208 0.000 0.961 269 N HN 0.336 nan 8.380 nan 0.000 0.446 270 I N 0.288 120.911 120.570 0.088 0.000 4.018 270 I HA 0.048 4.218 4.170 -0.001 0.000 0.337 270 I C -0.180 175.969 176.117 0.054 0.000 1.327 270 I CA 0.031 61.308 61.300 -0.038 0.000 1.100 270 I CB 0.240 38.077 38.000 -0.271 0.000 1.025 270 I HN -0.158 nan 8.210 nan 0.000 0.396 271 Q N 1.682 121.554 119.800 0.120 0.000 3.254 271 Q HA 0.125 4.464 4.340 -0.001 0.000 0.315 271 Q C 0.632 176.812 176.000 0.299 0.000 1.405 271 Q CA 0.108 56.033 55.803 0.203 0.000 0.966 271 Q CB -0.009 28.841 28.738 0.187 0.000 1.706 271 Q HN 0.408 nan 8.270 nan 0.000 0.525 272 V N -3.096 116.801 119.914 -0.029 0.000 2.988 272 V HA 0.458 4.578 4.120 -0.001 0.000 0.356 272 V C -0.236 175.311 176.094 -0.912 0.000 1.380 272 V CA -0.451 61.646 62.300 -0.338 0.000 1.184 272 V CB -0.563 30.968 31.823 -0.486 0.000 1.204 272 V HN 0.047 nan 8.190 nan 0.000 0.530 273 F N 0.588 120.476 119.950 -0.103 0.000 2.546 273 F HA 0.882 5.409 4.527 -0.001 0.000 0.320 273 F C 1.166 176.947 175.800 -0.032 0.000 1.076 273 F CA -0.312 57.595 58.000 -0.155 0.000 0.928 273 F CB 1.913 40.874 39.000 -0.065 0.000 1.189 273 F HN 0.190 nan 8.300 nan 0.000 0.465 274 G N 0.646 109.519 108.800 0.121 0.000 2.141 274 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.231 274 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.231 274 G C -0.736 174.324 174.900 0.266 0.000 0.984 274 G CA -0.111 45.100 45.100 0.185 0.000 0.660 274 G HN 0.946 nan 8.290 nan 0.000 0.525 275 W N -0.147 121.183 121.300 0.049 0.000 2.989 275 W HA 0.718 5.377 4.660 -0.001 0.000 0.344 275 W C -0.600 175.932 176.519 0.021 0.000 1.233 275 W CA -0.506 56.858 57.345 0.030 0.000 1.187 275 W CB 0.302 29.778 29.460 0.027 0.000 1.443 275 W HN 0.536 nan 8.180 nan 0.000 0.573 276 E N 0.350 120.670 120.200 0.200 0.000 2.429 276 E HA 0.710 5.059 4.350 -0.001 0.000 0.276 276 E C -1.435 175.317 176.600 0.253 0.000 0.953 276 E CA -1.129 55.283 56.400 0.020 0.000 0.787 276 E CB 2.893 32.579 29.700 -0.023 0.000 1.307 276 E HN 0.371 nan 8.360 nan 0.000 0.458 277 I N 1.765 122.442 120.570 0.179 0.000 2.342 277 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 277 I C -2.144 174.085 176.117 0.186 0.000 1.010 277 I CA -2.200 59.269 61.300 0.282 0.000 1.308 277 I CB 0.947 39.168 38.000 0.368 0.000 1.400 277 I HN 0.304 nan 8.210 nan 0.000 0.488 278 P HA -0.041 nan 4.420 nan 0.000 0.267 278 P C 0.525 177.915 177.300 0.151 0.000 1.200 278 P CA 0.038 63.213 63.100 0.125 0.000 0.772 278 P CB 0.718 32.487 31.700 0.115 0.000 0.855 279 E N 3.039 123.300 120.200 0.102 0.000 2.097 279 E HA -0.284 4.065 4.350 -0.001 0.000 0.196 279 E C 1.609 178.327 176.600 0.195 0.000 1.000 279 E CA 2.243 58.723 56.400 0.132 0.000 0.804 279 E CB -0.409 29.330 29.700 0.065 0.000 0.740 279 E HN 0.646 nan 8.360 nan 0.000 0.454 280 E N -0.308 119.975 120.200 0.139 0.000 2.118 280 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 280 E C 1.410 178.097 176.600 0.146 0.000 0.992 280 E CA 1.516 57.990 56.400 0.124 0.000 0.804 280 E CB -0.277 29.475 29.700 0.086 0.000 0.741 280 E HN 0.283 nan 8.360 nan 0.000 0.458 281 D N 0.147 120.650 120.400 0.172 0.000 2.194 281 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 281 D C 1.669 178.118 176.300 0.248 0.000 0.964 281 D CA 0.604 54.709 54.000 0.175 0.000 0.846 281 D CB -0.280 40.623 40.800 0.172 0.000 0.962 281 D HN 0.199 nan 8.370 nan 0.000 0.490 282 F N 2.353 122.400 119.950 0.161 0.000 2.134 282 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 282 F C 2.219 178.161 175.800 0.236 0.000 1.097 282 F CA 1.348 59.490 58.000 0.237 0.000 1.264 282 F CB 0.069 39.162 39.000 0.155 0.000 1.001 282 F HN -0.234 nan 8.300 nan 0.000 0.479 283 K N -0.021 120.533 120.400 0.256 0.000 2.097 283 K HA -0.108 4.211 4.320 -0.001 0.000 0.205 283 K C 1.908 178.537 176.600 0.049 0.000 1.050 283 K CA 1.552 57.913 56.287 0.125 0.000 0.938 283 K CB -0.261 32.329 32.500 0.149 0.000 0.718 283 K HN 0.250 nan 8.250 nan 0.000 0.442 284 V N 1.863 121.813 119.914 0.059 0.000 2.343 284 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 284 V C 2.322 178.400 176.094 -0.026 0.000 1.051 284 V CA 1.531 63.843 62.300 0.022 0.000 1.036 284 V CB -0.335 31.506 31.823 0.031 0.000 0.654 284 V HN 0.318 nan 8.190 nan 0.000 0.451 285 L N -0.904 120.290 121.223 -0.049 0.000 2.046 285 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 285 L C 2.552 179.322 176.870 -0.167 0.000 1.077 285 L CA 1.442 56.169 54.840 -0.188 0.000 0.747 285 L CB -0.680 41.184 42.059 -0.325 0.000 0.896 285 L HN 0.372 nan 8.230 nan 0.000 0.432 286 C N -1.116 118.166 119.300 -0.030 0.000 2.432 286 C HA -0.097 4.363 4.460 -0.001 0.000 0.282 286 C C 2.947 177.937 174.990 -0.000 0.000 1.388 286 C CA 0.788 59.833 59.018 0.045 0.000 1.777 286 C CB -0.771 26.947 27.740 -0.037 0.000 1.882 286 C HN 0.452 nan 8.230 nan 0.000 0.520 287 S N 0.303 115.992 115.700 -0.019 0.000 2.489 287 S HA 0.160 4.629 4.470 -0.001 0.000 0.228 287 S C 0.650 175.235 174.600 -0.025 0.000 0.995 287 S CA 0.269 58.460 58.200 -0.015 0.000 0.934 287 S CB -0.253 62.945 63.200 -0.004 0.000 0.771 287 S HN 0.562 nan 8.310 nan 0.000 0.522 288 I N 2.973 123.514 120.570 -0.047 0.000 2.741 288 I HA -0.031 4.139 4.170 -0.001 0.000 0.288 288 I C 0.639 176.740 176.117 -0.025 0.000 1.192 288 I CA 0.019 61.293 61.300 -0.044 0.000 1.426 288 I CB 0.266 38.219 38.000 -0.079 0.000 1.367 288 I HN 0.103 nan 8.210 nan 0.000 0.563 289 K N 6.027 126.424 120.400 -0.005 0.000 2.489 289 K HA -0.036 4.283 4.320 -0.001 0.000 0.278 289 K C -0.404 176.214 176.600 0.030 0.000 1.000 289 K CA -0.233 56.058 56.287 0.007 0.000 1.012 289 K CB 0.425 32.937 32.500 0.020 0.000 0.903 289 K HN 0.428 nan 8.250 nan 0.000 0.485 290 D N 4.316 124.720 120.400 0.007 0.000 2.344 290 D HA 0.009 4.648 4.640 -0.001 0.000 0.253 290 D C 0.500 176.930 176.300 0.216 0.000 1.255 290 D CA 0.444 54.464 54.000 0.032 0.000 0.894 290 D CB 0.745 41.399 40.800 -0.244 0.000 1.067 290 D HN 0.732 nan 8.370 nan 0.000 0.492 291 E N 0.377 120.790 120.200 0.356 0.000 2.461 291 E HA -0.017 4.333 4.350 -0.001 0.000 0.185 291 E C -0.124 176.586 176.600 0.182 0.000 0.942 291 E CA -0.354 56.224 56.400 0.296 0.000 1.434 291 E CB -0.144 29.646 29.700 0.149 0.000 1.899 291 E HN 0.018 nan 8.360 nan 0.000 0.862 292 K N 2.365 122.901 120.400 0.226 0.000 3.006 292 K HA 0.185 4.505 4.320 -0.001 0.000 0.265 292 K C -0.114 176.528 176.600 0.070 0.000 1.279 292 K CA -0.150 56.223 56.287 0.144 0.000 1.229 292 K CB -0.010 32.611 32.500 0.201 0.000 1.555 292 K HN 0.083 nan 8.250 nan 0.000 0.300 293 R N 0.952 121.288 120.500 -0.273 0.000 2.254 293 R HA 0.108 4.448 4.340 -0.001 0.000 0.318 293 R C 0.618 176.764 176.300 -0.256 0.000 1.031 293 R CA -0.325 55.407 56.100 -0.613 0.000 0.905 293 R CB 0.860 30.276 30.300 -1.474 0.000 1.050 293 R HN 0.040 nan 8.270 nan 0.000 0.456 294 V N 4.985 124.842 119.914 -0.095 0.000 2.379 294 V HA -0.007 4.112 4.120 -0.001 0.000 0.243 294 V C 0.900 177.048 176.094 0.091 0.000 1.035 294 V CA 0.885 63.209 62.300 0.039 0.000 1.035 294 V CB -0.149 31.760 31.823 0.143 0.000 0.673 294 V HN 0.660 nan 8.190 nan 0.000 0.457 295 L N 1.503 122.809 121.223 0.139 0.000 2.301 295 L HA 0.270 4.609 4.340 -0.001 0.000 0.278 295 L C 1.238 178.321 176.870 0.355 0.000 1.022 295 L CA 0.037 55.058 54.840 0.301 0.000 0.854 295 L CB 1.336 43.698 42.059 0.505 0.000 1.226 295 L HN 0.328 nan 8.230 nan 0.000 0.429 296 T N -2.744 111.971 114.554 0.268 0.000 3.057 296 T HA 0.106 4.456 4.350 -0.001 0.000 0.254 296 T C 1.398 176.387 174.700 0.482 0.000 1.094 296 T CA 0.559 62.890 62.100 0.386 0.000 1.088 296 T CB 0.505 69.474 68.868 0.169 0.000 0.934 296 T HN 0.780 nan 8.240 nan 0.000 0.497 297 G N 1.510 110.414 108.800 0.174 0.000 2.179 297 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 297 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 297 G C 0.651 175.365 174.900 -0.309 0.000 0.977 297 G CA 0.502 45.432 45.100 -0.284 0.000 0.641 297 G HN 0.575 nan 8.290 nan 0.000 0.533 298 E N 0.068 120.194 120.200 -0.123 0.000 2.077 298 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 298 E C 2.004 178.488 176.600 -0.193 0.000 0.989 298 E CA 1.161 57.490 56.400 -0.118 0.000 0.800 298 E CB -0.100 29.580 29.700 -0.033 0.000 0.746 298 E HN 0.551 nan 8.360 nan 0.000 0.452 299 E N 0.274 120.349 120.200 -0.209 0.000 2.347 299 E HA -0.082 4.267 4.350 -0.001 0.000 0.196 299 E C 1.982 178.375 176.600 -0.345 0.000 1.008 299 E CA 0.547 56.823 56.400 -0.207 0.000 0.852 299 E CB 0.173 29.793 29.700 -0.133 0.000 0.783 299 E HN 0.351 nan 8.360 nan 0.000 0.505 300 L N -1.262 119.571 121.223 -0.649 0.000 2.253 300 L HA 0.057 4.397 4.340 -0.001 0.000 0.205 300 L C 1.251 177.424 176.870 -1.161 0.000 1.078 300 L CA 0.581 54.769 54.840 -1.087 0.000 0.805 300 L CB 0.129 40.980 42.059 -2.014 0.000 0.963 300 L HN 0.024 nan 8.230 nan 0.000 0.459 301 F N -2.110 117.576 119.950 -0.441 0.000 2.817 301 F HA 0.256 4.783 4.527 -0.001 0.000 0.333 301 F C 0.357 176.028 175.800 -0.214 0.000 1.085 301 F CA -0.570 57.165 58.000 -0.443 0.000 1.170 301 F CB 0.071 38.496 39.000 -0.958 0.000 1.066 301 F HN -0.373 nan 8.300 nan 0.000 0.564 302 V N 2.104 121.990 119.914 -0.047 0.000 2.407 302 V HA 0.315 4.435 4.120 -0.001 0.000 0.278 302 V C -0.356 175.757 176.094 0.032 0.000 1.037 302 V CA -0.534 61.785 62.300 0.032 0.000 0.900 302 V CB 1.372 33.197 31.823 0.004 0.000 0.983 302 V HN 0.251 nan 8.190 nan 0.000 0.459 303 N N 4.530 123.270 118.700 0.067 0.000 2.576 303 N HA 0.219 4.959 4.740 -0.001 0.000 0.269 303 N C 0.872 176.411 175.510 0.048 0.000 1.058 303 N CA -0.538 52.551 53.050 0.065 0.000 0.860 303 N CB 1.709 40.261 38.487 0.108 0.000 1.249 303 N HN 0.785 nan 8.380 nan 0.000 0.525 304 K N 1.009 121.421 120.400 0.019 0.000 2.211 304 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 304 K C 0.933 177.506 176.600 -0.046 0.000 1.050 304 K CA 1.056 57.343 56.287 0.000 0.000 0.945 304 K CB -0.006 32.493 32.500 -0.001 0.000 0.732 304 K HN 0.179 nan 8.250 nan 0.000 0.451 305 T N 0.770 115.265 114.554 -0.098 0.000 2.812 305 T HA -0.054 4.296 4.350 -0.001 0.000 0.264 305 T C 1.177 175.656 174.700 -0.368 0.000 1.042 305 T CA 1.029 62.962 62.100 -0.279 0.000 1.140 305 T CB -0.114 68.493 68.868 -0.436 0.000 0.870 305 T HN 0.442 nan 8.240 nan 0.000 0.445 306 H N -0.633 118.434 119.070 -0.004 0.000 3.046 306 H HA 0.409 4.965 4.556 -0.001 0.000 0.262 306 H C 1.500 176.815 175.328 -0.022 0.000 1.044 306 H CA 0.436 56.478 56.048 -0.010 0.000 1.209 306 H CB 0.553 30.312 29.762 -0.005 0.000 1.507 306 H HN 0.478 nan 8.280 nan 0.000 0.507 307 G N 2.393 111.242 108.800 0.082 0.000 2.693 307 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.226 307 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.226 307 G C -1.589 173.311 174.900 0.000 0.000 1.354 307 G CA -0.077 45.024 45.100 0.002 0.000 0.873 307 G HN 0.158 nan 8.290 nan 0.000 0.562 308 P HA 0.047 nan 4.420 nan 0.000 0.226 308 P C -0.008 176.927 177.300 -0.608 0.000 1.153 308 P CA 1.233 64.109 63.100 -0.373 0.000 0.777 308 P CB 0.050 31.451 31.700 -0.498 0.000 0.794 309 Y N 0.030 120.341 120.300 0.018 0.000 2.328 309 Y HA 0.363 4.912 4.550 -0.001 0.000 0.337 309 Y C 1.694 177.595 175.900 0.002 0.000 0.966 309 Y CA -0.802 57.297 58.100 -0.002 0.000 1.136 309 Y CB 1.581 39.998 38.460 -0.072 0.000 1.170 309 Y HN -0.291 nan 8.280 nan 0.000 0.470 310 R N 1.182 121.748 120.500 0.111 0.000 2.362 310 R HA 0.232 4.571 4.340 -0.001 0.000 0.227 310 R C -0.310 176.036 176.300 0.077 0.000 0.905 310 R CA 0.137 56.281 56.100 0.074 0.000 1.067 310 R CB 0.362 30.692 30.300 0.051 0.000 1.078 310 R HN 0.659 nan 8.270 nan 0.000 0.516 311 S N -2.228 113.529 115.700 0.095 0.000 2.615 311 S HA 0.446 4.916 4.470 -0.001 0.000 0.268 311 S C 0.404 175.050 174.600 0.076 0.000 1.146 311 S CA -0.355 57.892 58.200 0.077 0.000 0.818 311 S CB 1.339 64.591 63.200 0.086 0.000 1.111 311 S HN -0.047 nan 8.310 nan 0.000 0.465 312 A N 1.044 123.918 122.820 0.090 0.000 1.933 312 A HA -0.027 4.292 4.320 -0.001 0.000 0.218 312 A C 2.009 179.715 177.584 0.203 0.000 1.175 312 A CA 1.672 53.809 52.037 0.167 0.000 0.628 312 A CB -0.827 18.293 19.000 0.199 0.000 0.814 312 A HN 0.785 nan 8.150 nan 0.000 0.444 313 R N 0.755 121.300 120.500 0.074 0.000 2.105 313 R HA -0.083 4.257 4.340 -0.001 0.000 0.239 313 R C 1.418 177.493 176.300 -0.376 0.000 1.135 313 R CA 1.528 57.550 56.100 -0.130 0.000 0.967 313 R CB -0.779 29.381 30.300 -0.234 0.000 0.861 313 R HN 0.477 nan 8.270 nan 0.000 0.442 314 D N -0.124 120.180 120.400 -0.159 0.000 2.144 314 D HA -0.086 4.554 4.640 -0.001 0.000 0.199 314 D C 1.806 178.170 176.300 0.106 0.000 0.984 314 D CA 0.994 55.029 54.000 0.057 0.000 0.834 314 D CB -0.131 40.828 40.800 0.265 0.000 0.955 314 D HN 0.014 nan 8.370 nan 0.000 0.465 315 V N -0.398 119.471 119.914 -0.076 0.000 2.407 315 V HA -0.188 3.932 4.120 -0.001 0.000 0.248 315 V C 1.280 177.115 176.094 -0.432 0.000 1.055 315 V CA 1.152 63.193 62.300 -0.432 0.000 1.049 315 V CB -0.430 31.000 31.823 -0.655 0.000 0.662 315 V HN 0.295 nan 8.190 nan 0.000 0.455 316 W N -0.459 120.874 121.300 0.056 0.000 3.223 316 W HA 0.333 4.993 4.660 -0.001 0.000 0.389 316 W C 0.472 177.026 176.519 0.057 0.000 1.118 316 W CA -0.461 56.935 57.345 0.085 0.000 1.902 316 W CB -0.168 29.357 29.460 0.107 0.000 1.094 316 W HN 0.221 nan 8.180 nan 0.000 0.666 317 D N 0.576 121.068 120.400 0.153 0.000 2.751 317 D HA -0.273 4.366 4.640 -0.001 0.000 0.233 317 D C 0.110 176.578 176.300 0.280 0.000 1.149 317 D CA 1.542 55.665 54.000 0.205 0.000 0.682 317 D CB -1.860 39.033 40.800 0.155 0.000 1.068 317 D HN 0.518 nan 8.370 nan 0.000 0.429 318 H N -2.145 117.049 119.070 0.208 0.000 2.741 318 H HA -0.198 4.357 4.556 -0.001 0.000 0.305 318 H C 1.016 176.440 175.328 0.160 0.000 1.169 318 H CA 1.434 57.587 56.048 0.176 0.000 1.144 318 H CB -1.402 28.435 29.762 0.126 0.000 1.397 318 H HN 0.547 nan 8.280 nan 0.000 0.409 319 E N 0.170 120.513 120.200 0.239 0.000 2.452 319 E HA 0.013 4.362 4.350 -0.001 0.000 0.197 319 E C 0.647 177.336 176.600 0.149 0.000 1.022 319 E CA 0.533 57.045 56.400 0.187 0.000 0.890 319 E CB 0.412 30.226 29.700 0.190 0.000 0.918 319 E HN 0.693 nan 8.360 nan 0.000 0.496 320 N N 0.000 118.806 118.700 0.177 0.000 1.763 320 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 320 N CA 0.000 53.141 53.050 0.151 0.000 0.885 320 N CB 0.000 38.568 38.487 0.135 0.000 1.341 320 N HN 0.000 nan 8.380 nan 0.000 0.667