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 2jcd_1_B DATA FIRST_RESID 7 DATA SEQUENCE HLATTWAARG WVEEEGIGSA TLGRLVRAWP RRAAVVNKAD ILDEWADYDT DATA SEQUENCE LVPDYPLEIV PFAEHPLFLA AEPHQRQRVL TGMWIGYNER VIATEQLIAE DATA SEQUENCE PAFDLVMHGV FPGSDDPLIR KSVQQAIVDE SFHTYMHMLA IDRTRELRKI DATA SEQUENCE SERPPQPELV TYRRLRRVLA DMPEQWERDI AVLVWGAVAE TCINALLALL DATA SEQUENCE ARDATIQPMH SLITTLHLRD ETAHGSIVVE VVRELYARMN EQQRRALVRC DATA SEQUENCE LPIALEAFAE QDLSALLLEL NAAGIRGAEE IVGDLRSTAG GTRLVRDFSG DATA SEQUENCE ARKMVEQLGL DDA 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.324 175.328 -0.007 0.000 0.993 7 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 7 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 8 L N 2.440 123.465 121.223 -0.329 0.000 2.416 8 L HA 0.688 5.029 4.340 0.001 0.000 0.272 8 L C 0.521 177.100 176.870 -0.485 0.000 1.161 8 L CA 0.107 54.745 54.840 -0.337 0.000 0.845 8 L CB -0.165 41.811 42.059 -0.139 0.000 1.119 8 L HN 0.570 nan 8.230 nan 0.000 0.464 9 A N 3.653 126.239 122.820 -0.389 0.000 2.406 9 A HA 0.572 4.893 4.320 0.001 0.000 0.243 9 A C 0.670 178.211 177.584 -0.072 0.000 1.082 9 A CA 0.264 52.188 52.037 -0.189 0.000 0.786 9 A CB 0.149 19.085 19.000 -0.108 0.000 1.029 9 A HN 0.999 nan 8.150 nan 0.000 0.495 10 T N -1.556 113.004 114.554 0.011 0.000 2.900 10 T HA 0.706 5.057 4.350 0.001 0.000 0.295 10 T C -0.421 174.340 174.700 0.102 0.000 1.044 10 T CA -0.296 61.846 62.100 0.070 0.000 0.995 10 T CB 1.760 70.676 68.868 0.081 0.000 1.072 10 T HN 0.976 nan 8.240 nan 0.000 0.473 11 T N 1.301 115.918 114.554 0.104 0.000 2.903 11 T HA 0.533 4.883 4.350 0.001 0.000 0.299 11 T C -0.208 174.476 174.700 -0.027 0.000 1.093 11 T CA -0.900 61.159 62.100 -0.070 0.000 1.002 11 T CB 1.171 69.925 68.868 -0.191 0.000 1.127 11 T HN 0.876 nan 8.240 nan 0.000 0.488 12 W N 2.464 123.613 121.300 -0.252 0.000 3.278 12 W HA 0.404 5.065 4.660 0.001 0.000 0.308 12 W C 1.162 177.605 176.519 -0.127 0.000 1.253 12 W CA 0.094 57.224 57.345 -0.358 0.000 1.759 12 W CB -0.831 28.251 29.460 -0.629 0.000 1.093 12 W HN 0.746 nan 8.180 nan 0.000 0.648 13 A N 1.778 124.552 122.820 -0.076 0.000 2.019 13 A HA 0.115 4.436 4.320 0.001 0.000 0.219 13 A C 2.112 179.750 177.584 0.090 0.000 1.164 13 A CA 1.941 53.969 52.037 -0.016 0.000 0.644 13 A CB -0.635 18.252 19.000 -0.188 0.000 0.805 13 A HN 0.283 nan 8.150 nan 0.000 0.449 14 A N -0.926 121.935 122.820 0.069 0.000 2.423 14 A HA 0.247 4.568 4.320 0.001 0.000 0.246 14 A C 1.756 179.380 177.584 0.067 0.000 1.278 14 A CA -0.107 51.961 52.037 0.052 0.000 0.903 14 A CB -0.238 18.775 19.000 0.022 0.000 0.997 14 A HN 0.483 nan 8.150 nan 0.000 0.510 15 R N -0.082 120.490 120.500 0.120 0.000 2.148 15 R HA 0.161 4.502 4.340 0.001 0.000 0.223 15 R C 1.417 177.760 176.300 0.072 0.000 1.088 15 R CA 0.586 56.750 56.100 0.108 0.000 0.985 15 R CB -0.403 29.981 30.300 0.140 0.000 0.880 15 R HN 0.638 nan 8.270 nan 0.000 0.451 16 G N 1.198 110.044 108.800 0.077 0.000 2.697 16 G HA2 -0.248 3.713 3.960 0.001 0.000 0.240 16 G HA3 -0.248 3.713 3.960 0.001 0.000 0.240 16 G C -0.777 174.222 174.900 0.165 0.000 1.346 16 G CA 0.145 45.212 45.100 -0.056 0.000 0.887 16 G HN 0.464 nan 8.290 nan 0.000 0.569 17 W N -1.866 119.441 121.300 0.012 0.000 3.146 17 W HA 0.733 5.393 4.660 0.000 0.000 0.319 17 W C -0.323 176.197 176.519 0.002 0.000 1.258 17 W CA -0.818 56.529 57.345 0.003 0.000 1.189 17 W CB 0.562 30.021 29.460 -0.002 0.000 1.412 17 W HN 1.327 nan 8.180 nan 0.000 0.567 18 V N -1.317 118.766 119.914 0.281 0.000 3.019 18 V HA 0.566 4.687 4.120 0.001 0.000 0.317 18 V C -0.107 176.126 176.094 0.233 0.000 1.094 18 V CA -1.252 61.161 62.300 0.188 0.000 1.000 18 V CB 1.669 33.545 31.823 0.089 0.000 1.060 18 V HN 0.810 nan 8.190 nan 0.000 0.443 19 E N 1.197 121.496 120.200 0.166 0.000 2.384 19 E HA 0.315 4.666 4.350 0.001 0.000 0.266 19 E C -0.585 176.058 176.600 0.071 0.000 1.012 19 E CA 0.093 56.565 56.400 0.119 0.000 0.901 19 E CB 0.567 30.321 29.700 0.089 0.000 0.967 19 E HN 0.760 nan 8.360 nan 0.000 0.435 20 E N 2.256 122.483 120.200 0.045 0.000 2.413 20 E HA 0.125 4.476 4.350 0.001 0.000 0.277 20 E C -1.338 175.266 176.600 0.006 0.000 0.958 20 E CA -0.642 55.773 56.400 0.025 0.000 0.779 20 E CB 1.605 31.320 29.700 0.024 0.000 1.278 20 E HN 0.480 nan 8.360 nan 0.000 0.456 21 E N 0.590 120.792 120.200 0.004 0.000 2.166 21 E HA 0.298 4.649 4.350 0.001 0.000 0.279 21 E C 0.409 177.003 176.600 -0.011 0.000 1.095 21 E CA -0.379 56.019 56.400 -0.004 0.000 0.888 21 E CB 0.369 30.068 29.700 -0.001 0.000 1.041 21 E HN 0.593 nan 8.360 nan 0.000 0.414 22 G N 3.937 112.724 108.800 -0.020 0.000 2.268 22 G HA2 -0.171 3.790 3.960 0.001 0.000 0.257 22 G HA3 -0.171 3.790 3.960 0.001 0.000 0.257 22 G C 0.210 175.101 174.900 -0.016 0.000 0.827 22 G CA -0.394 44.691 45.100 -0.025 0.000 0.960 22 G HN 0.476 nan 8.290 nan 0.000 0.353 23 I N 1.709 122.270 120.570 -0.015 0.000 2.989 23 I HA 0.052 4.223 4.170 0.001 0.000 0.311 23 I C 1.457 177.565 176.117 -0.015 0.000 1.221 23 I CA 1.589 62.882 61.300 -0.011 0.000 1.449 23 I CB 0.703 38.696 38.000 -0.012 0.000 1.325 23 I HN 0.499 nan 8.210 nan 0.000 0.557 24 G N 4.850 113.644 108.800 -0.010 0.000 4.477 24 G HA2 0.283 4.244 3.960 0.001 0.000 0.319 24 G HA3 0.283 4.244 3.960 0.001 0.000 0.319 24 G C -0.163 174.733 174.900 -0.005 0.000 1.391 24 G CA -0.300 44.794 45.100 -0.009 0.000 1.261 24 G HN 0.591 nan 8.290 nan 0.000 0.556 25 S N 0.953 116.649 115.700 -0.006 0.000 2.416 25 S HA 0.478 4.949 4.470 0.001 0.000 0.287 25 S C 1.603 176.203 174.600 -0.000 0.000 1.139 25 S CA 0.085 58.284 58.200 -0.001 0.000 1.058 25 S CB 0.842 64.043 63.200 0.000 0.000 0.967 25 S HN 0.644 nan 8.310 nan 0.000 0.495 26 A N 4.705 127.527 122.820 0.003 0.000 1.969 26 A HA 0.003 4.324 4.320 0.001 0.000 0.218 26 A C 2.155 179.745 177.584 0.009 0.000 1.169 26 A CA 1.920 53.960 52.037 0.005 0.000 0.635 26 A CB -1.095 17.908 19.000 0.005 0.000 0.810 26 A HN 0.761 nan 8.150 nan 0.000 0.445 27 T N 0.022 114.583 114.554 0.011 0.000 2.777 27 T HA -0.103 4.247 4.350 0.001 0.000 0.266 27 T C 1.800 176.512 174.700 0.020 0.000 1.040 27 T CA 1.471 63.582 62.100 0.017 0.000 1.141 27 T CB -0.298 68.581 68.868 0.019 0.000 0.868 27 T HN 0.256 nan 8.240 nan 0.000 0.444 28 L N 1.359 122.590 121.223 0.013 0.000 2.056 28 L HA 0.128 4.469 4.340 0.001 0.000 0.207 28 L C 2.614 179.487 176.870 0.005 0.000 1.078 28 L CA 1.721 56.565 54.840 0.008 0.000 0.749 28 L CB -1.204 40.853 42.059 -0.005 0.000 0.901 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -1.185 107.616 108.800 0.002 0.000 2.440 29 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 29 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 29 G C 1.869 176.778 174.900 0.016 0.000 1.154 29 G CA 0.885 45.986 45.100 0.002 0.000 0.767 29 G HN 0.334 nan 8.290 nan 0.000 0.552 30 R N -0.426 120.087 120.500 0.022 0.000 2.075 30 R HA 0.124 4.465 4.340 0.001 0.000 0.232 30 R C 2.676 179.006 176.300 0.050 0.000 1.126 30 R CA 0.835 56.954 56.100 0.032 0.000 0.963 30 R CB -0.316 30.002 30.300 0.029 0.000 0.858 30 R HN 0.377 nan 8.270 nan 0.000 0.435 31 L N -0.257 120.999 121.223 0.054 0.000 2.046 31 L HA -0.189 4.152 4.340 0.001 0.000 0.208 31 L C 2.347 179.278 176.870 0.102 0.000 1.077 31 L CA 1.012 55.901 54.840 0.081 0.000 0.747 31 L CB -0.408 41.696 42.059 0.075 0.000 0.896 31 L HN 0.065 nan 8.230 nan 0.000 0.432 32 V N -0.292 119.657 119.914 0.059 0.000 2.343 32 V HA -0.273 3.848 4.120 0.001 0.000 0.247 32 V C 2.635 178.793 176.094 0.105 0.000 1.051 32 V CA 1.739 64.067 62.300 0.047 0.000 1.036 32 V CB -0.557 31.256 31.823 -0.017 0.000 0.654 32 V HN 0.390 nan 8.190 nan 0.000 0.451 33 R N -0.182 120.366 120.500 0.080 0.000 2.115 33 R HA -0.037 4.304 4.340 0.001 0.000 0.230 33 R C 2.136 178.499 176.300 0.105 0.000 1.111 33 R CA 1.279 57.428 56.100 0.082 0.000 0.976 33 R CB -0.380 29.949 30.300 0.048 0.000 0.870 33 R HN 0.521 nan 8.270 nan 0.000 0.445 34 A N -0.397 122.490 122.820 0.111 0.000 2.238 34 A HA -0.111 4.209 4.320 0.001 0.000 0.208 34 A C 1.512 179.175 177.584 0.130 0.000 1.177 34 A CA 0.013 52.108 52.037 0.096 0.000 0.804 34 A CB -0.526 18.521 19.000 0.080 0.000 0.823 34 A HN 0.547 nan 8.150 nan 0.000 0.482 35 W N 1.896 123.199 121.300 0.006 0.000 2.333 35 W HA -0.117 4.543 4.660 0.001 0.000 0.316 35 W C -1.303 175.214 176.519 -0.003 0.000 1.215 35 W CA 2.558 59.908 57.345 0.009 0.000 1.278 35 W CB -1.089 28.371 29.460 0.000 0.000 1.154 35 W HN 0.263 nan 8.180 nan 0.000 0.486 36 P HA -0.154 nan 4.420 nan 0.000 0.218 36 P C 1.213 178.319 177.300 -0.323 0.000 1.148 36 P CA 2.264 65.111 63.100 -0.421 0.000 0.822 36 P CB -0.159 31.456 31.700 -0.142 0.000 0.784 37 R N -0.920 119.478 120.500 -0.170 0.000 2.161 37 R HA 0.067 4.408 4.340 0.001 0.000 0.213 37 R C 2.497 178.722 176.300 -0.124 0.000 1.055 37 R CA 0.607 56.633 56.100 -0.122 0.000 0.996 37 R CB -0.260 30.006 30.300 -0.057 0.000 0.901 37 R HN 0.142 nan 8.270 nan 0.000 0.456 38 R N 1.197 121.622 120.500 -0.125 0.000 2.080 38 R HA 0.130 4.470 4.340 0.001 0.000 0.222 38 R C 0.333 176.553 176.300 -0.132 0.000 1.107 38 R CA 0.732 56.783 56.100 -0.081 0.000 0.980 38 R CB 0.008 30.313 30.300 0.008 0.000 0.879 38 R HN 0.059 nan 8.270 nan 0.000 0.439 39 A N 0.742 123.374 122.820 -0.313 0.000 2.540 39 A HA 0.318 4.639 4.320 0.001 0.000 0.239 39 A C 1.216 178.674 177.584 -0.210 0.000 1.061 39 A CA 0.593 52.452 52.037 -0.296 0.000 0.758 39 A CB 0.412 18.960 19.000 -0.754 0.000 0.991 39 A HN 0.591 nan 8.150 nan 0.000 0.502 40 A N 2.743 125.544 122.820 -0.032 0.000 1.933 40 A HA -0.040 4.280 4.320 0.001 0.000 0.218 40 A C 2.103 179.456 177.584 -0.386 0.000 1.175 40 A CA 1.842 53.879 52.037 0.000 0.000 0.628 40 A CB -0.862 18.338 19.000 0.332 0.000 0.814 40 A HN 1.438 nan 8.150 nan 0.000 0.444 41 V N -0.216 119.274 119.914 -0.708 0.000 2.332 41 V HA -0.218 3.902 4.120 0.001 0.000 0.248 41 V C 2.441 178.108 176.094 -0.712 0.000 1.055 41 V CA 2.491 64.020 62.300 -1.285 0.000 1.038 41 V CB -0.346 31.029 31.823 -0.748 0.000 0.651 41 V HN 0.356 nan 8.190 nan 0.000 0.450 42 V N 0.770 120.372 119.914 -0.520 0.000 2.379 42 V HA -0.141 3.980 4.120 0.001 0.000 0.245 42 V C 2.037 177.961 176.094 -0.284 0.000 1.044 42 V CA 2.315 64.373 62.300 -0.402 0.000 1.036 42 V CB -0.712 30.825 31.823 -0.476 0.000 0.664 42 V HN 0.634 nan 8.190 nan 0.000 0.453 43 N N -0.334 118.217 118.700 -0.248 0.000 2.282 43 N HA 0.061 4.802 4.740 0.001 0.000 0.185 43 N C 0.689 176.146 175.510 -0.088 0.000 1.099 43 N CA 0.331 53.294 53.050 -0.145 0.000 0.878 43 N CB 0.503 38.919 38.487 -0.119 0.000 0.993 43 N HN 0.379 nan 8.380 nan 0.000 0.481 44 K N 0.189 120.534 120.400 -0.092 0.000 2.860 44 K HA 0.361 4.681 4.320 0.001 0.000 0.204 44 K C 0.724 177.387 176.600 0.106 0.000 1.127 44 K CA -0.166 56.135 56.287 0.024 0.000 1.050 44 K CB 0.895 33.456 32.500 0.101 0.000 0.745 44 K HN -0.066 nan 8.250 nan 0.000 0.459 45 A N 2.019 124.819 122.820 -0.033 0.000 1.940 45 A HA -0.179 4.141 4.320 0.001 0.000 0.219 45 A C 1.366 179.098 177.584 0.247 0.000 1.176 45 A CA 1.963 54.048 52.037 0.080 0.000 0.631 45 A CB -0.367 18.587 19.000 -0.076 0.000 0.814 45 A HN 0.390 nan 8.150 nan 0.000 0.446 46 D N -0.520 119.957 120.400 0.127 0.000 2.504 46 D HA 0.102 4.743 4.640 0.001 0.000 0.243 46 D C 0.161 176.513 176.300 0.086 0.000 1.203 46 D CA -0.506 53.555 54.000 0.101 0.000 0.847 46 D CB -0.649 40.179 40.800 0.048 0.000 0.973 46 D HN 0.247 nan 8.370 nan 0.000 0.490 47 I N 0.655 121.313 120.570 0.148 0.000 2.618 47 I HA -0.022 4.149 4.170 0.001 0.000 0.284 47 I C 0.923 177.029 176.117 -0.019 0.000 1.146 47 I CA -0.045 61.301 61.300 0.077 0.000 1.425 47 I CB -0.177 37.897 38.000 0.123 0.000 1.383 47 I HN 0.247 nan 8.210 nan 0.000 0.562 48 L N 5.241 126.410 121.223 -0.090 0.000 4.089 48 L HA -0.247 4.093 4.340 0.001 0.000 0.408 48 L C 0.825 177.548 176.870 -0.246 0.000 1.184 48 L CA 0.865 55.591 54.840 -0.191 0.000 0.947 48 L CB -1.544 40.397 42.059 -0.197 0.000 2.066 48 L HN 0.724 nan 8.230 nan 0.000 0.851 49 D N 0.245 120.534 120.400 -0.185 0.000 2.324 49 D HA 0.030 4.671 4.640 0.001 0.000 0.212 49 D C 0.665 176.784 176.300 -0.302 0.000 0.984 49 D CA 0.684 54.571 54.000 -0.190 0.000 0.885 49 D CB 0.355 41.126 40.800 -0.049 0.000 0.996 49 D HN 0.542 nan 8.370 nan 0.000 0.505 50 E N -0.204 119.856 120.200 -0.234 0.000 2.338 50 E HA 0.231 4.582 4.350 0.001 0.000 0.272 50 E C -0.815 175.614 176.600 -0.285 0.000 1.029 50 E CA 0.043 56.346 56.400 -0.161 0.000 0.872 50 E CB 0.289 29.957 29.700 -0.053 0.000 1.015 50 E HN 0.157 nan 8.360 nan 0.000 0.417 51 W N 2.159 123.474 121.300 0.024 0.000 2.316 51 W HA 0.543 5.203 4.660 0.001 0.000 0.308 51 W C -0.004 176.534 176.519 0.032 0.000 1.106 51 W CA -0.579 56.781 57.345 0.024 0.000 1.262 51 W CB 1.122 30.594 29.460 0.021 0.000 1.233 51 W HN 0.577 nan 8.180 nan 0.000 0.447 52 A N 2.823 125.806 122.820 0.271 0.000 2.350 52 A HA 0.457 4.778 4.320 0.001 0.000 0.318 52 A C -0.512 177.201 177.584 0.214 0.000 1.132 52 A CA -0.917 51.231 52.037 0.184 0.000 0.811 52 A CB 0.713 19.778 19.000 0.109 0.000 1.313 52 A HN 0.568 nan 8.150 nan 0.000 0.454 53 D N 1.159 121.647 120.400 0.145 0.000 2.356 53 D HA 0.049 4.689 4.640 0.001 0.000 0.272 53 D C -0.653 175.737 176.300 0.150 0.000 1.337 53 D CA 0.438 54.514 54.000 0.128 0.000 0.970 53 D CB -0.204 40.636 40.800 0.066 0.000 1.092 53 D HN 0.391 nan 8.370 nan 0.000 0.516 54 Y N 1.674 122.014 120.300 0.068 0.000 2.327 54 Y HA 0.278 4.828 4.550 0.001 0.000 0.336 54 Y C -0.737 175.177 175.900 0.024 0.000 1.035 54 Y CA -1.100 57.033 58.100 0.054 0.000 1.165 54 Y CB 1.268 39.792 38.460 0.108 0.000 1.181 54 Y HN 0.181 nan 8.280 nan 0.000 0.494 55 D N 4.188 124.196 120.400 -0.654 0.000 2.441 55 D HA 0.116 4.756 4.640 0.001 0.000 0.231 55 D C 0.772 176.577 176.300 -0.826 0.000 1.073 55 D CA -0.131 53.522 54.000 -0.577 0.000 0.850 55 D CB 1.640 42.269 40.800 -0.285 0.000 1.062 55 D HN 0.767 nan 8.370 nan 0.000 0.524 56 T N 2.980 117.098 114.554 -0.727 0.000 2.897 56 T HA -0.079 4.271 4.350 0.001 0.000 0.271 56 T C 1.772 176.349 174.700 -0.204 0.000 1.084 56 T CA 1.100 62.948 62.100 -0.420 0.000 1.123 56 T CB -0.056 68.745 68.868 -0.112 0.000 0.865 56 T HN 0.451 nan 8.240 nan 0.000 0.496 57 L N 0.621 121.730 121.223 -0.191 0.000 2.418 57 L HA 0.173 4.514 4.340 0.001 0.000 0.218 57 L C 0.696 177.500 176.870 -0.111 0.000 1.125 57 L CA -0.074 54.700 54.840 -0.111 0.000 0.835 57 L CB -0.060 41.947 42.059 -0.088 0.000 0.953 57 L HN 0.042 nan 8.230 nan 0.000 0.454 58 V N 2.176 121.991 119.914 -0.166 0.000 2.572 58 V HA 0.113 4.234 4.120 0.001 0.000 0.291 58 V C -1.753 174.263 176.094 -0.131 0.000 1.039 58 V CA -1.293 60.915 62.300 -0.153 0.000 1.055 58 V CB 0.323 32.031 31.823 -0.192 0.000 0.969 58 V HN 0.036 nan 8.190 nan 0.000 0.482 59 P HA 0.239 nan 4.420 nan 0.000 0.276 59 P C -0.197 177.043 177.300 -0.100 0.000 1.244 59 P CA -0.342 62.728 63.100 -0.050 0.000 0.801 59 P CB 1.239 32.929 31.700 -0.017 0.000 1.006 60 D N -0.980 119.418 120.400 -0.004 0.000 2.305 60 D HA 0.010 4.651 4.640 0.001 0.000 0.206 60 D C -0.001 176.340 176.300 0.068 0.000 0.974 60 D CA 1.515 55.495 54.000 -0.033 0.000 0.871 60 D CB -0.073 40.801 40.800 0.124 0.000 0.947 60 D HN 0.362 nan 8.370 nan 0.000 0.516 61 Y N -0.292 119.991 120.300 -0.029 0.000 2.534 61 Y HA 0.348 4.899 4.550 0.001 0.000 0.345 61 Y C -2.571 173.311 175.900 -0.031 0.000 1.031 61 Y CA -2.608 55.490 58.100 -0.003 0.000 1.022 61 Y CB 2.286 40.801 38.460 0.092 0.000 1.292 61 Y HN -0.265 nan 8.280 nan 0.000 0.459 62 P HA 0.129 nan 4.420 nan 0.000 0.287 62 P C 0.505 177.698 177.300 -0.179 0.000 1.307 62 P CA -0.243 62.697 63.100 -0.266 0.000 0.777 62 P CB 1.043 32.545 31.700 -0.330 0.000 0.883 63 L N 3.778 124.974 121.223 -0.045 0.000 2.137 63 L HA -0.219 4.122 4.340 0.001 0.000 0.213 63 L C 2.087 178.927 176.870 -0.050 0.000 1.085 63 L CA 1.888 56.730 54.840 0.004 0.000 0.760 63 L CB -1.236 40.852 42.059 0.048 0.000 0.893 63 L HN 0.494 nan 8.230 nan 0.000 0.434 64 E N -0.300 119.853 120.200 -0.078 0.000 2.273 64 E HA -0.223 4.128 4.350 0.001 0.000 0.198 64 E C 1.791 178.328 176.600 -0.105 0.000 1.002 64 E CA 1.510 57.860 56.400 -0.082 0.000 0.828 64 E CB -0.141 29.508 29.700 -0.086 0.000 0.747 64 E HN 0.742 nan 8.360 nan 0.000 0.491 65 I N -2.318 118.164 120.570 -0.147 0.000 4.025 65 I HA 0.232 4.403 4.170 0.001 0.000 0.336 65 I C -0.271 175.779 176.117 -0.112 0.000 1.390 65 I CA -0.575 60.643 61.300 -0.136 0.000 1.099 65 I CB 1.010 38.906 38.000 -0.174 0.000 1.049 65 I HN -0.252 nan 8.210 nan 0.000 0.394 66 V N 5.366 125.192 119.914 -0.146 0.000 2.405 66 V HA 0.204 4.325 4.120 0.001 0.000 0.264 66 V C -0.885 174.935 176.094 -0.458 0.000 1.048 66 V CA -0.894 61.210 62.300 -0.326 0.000 0.966 66 V CB 0.590 32.213 31.823 -0.334 0.000 1.015 66 V HN 0.206 nan 8.190 nan 0.000 0.477 67 P HA -0.106 nan 4.420 nan 0.000 0.222 67 P C 0.680 177.861 177.300 -0.199 0.000 1.147 67 P CA 1.244 64.172 63.100 -0.287 0.000 0.790 67 P CB 0.044 31.630 31.700 -0.191 0.000 0.780 68 F N -3.749 116.133 119.950 -0.113 0.000 2.772 68 F HA 0.745 5.272 4.527 0.001 0.000 0.302 68 F C 1.754 177.473 175.800 -0.135 0.000 1.136 68 F CA -0.782 57.149 58.000 -0.115 0.000 1.322 68 F CB -1.027 37.843 39.000 -0.217 0.000 0.967 68 F HN -0.208 nan 8.300 nan 0.000 0.513 69 A N 0.829 123.598 122.820 -0.084 0.000 1.915 69 A HA -0.277 4.044 4.320 0.001 0.000 0.220 69 A C 1.830 179.593 177.584 0.298 0.000 1.198 69 A CA 2.326 54.411 52.037 0.080 0.000 0.647 69 A CB -0.530 18.486 19.000 0.027 0.000 0.825 69 A HN 0.488 nan 8.150 nan 0.000 0.456 70 E N -1.242 119.094 120.200 0.228 0.000 2.569 70 E HA 0.113 4.463 4.350 0.001 0.000 0.205 70 E C 0.026 176.763 176.600 0.228 0.000 1.006 70 E CA -0.276 56.252 56.400 0.213 0.000 0.985 70 E CB -0.073 29.696 29.700 0.116 0.000 1.060 70 E HN 0.622 nan 8.360 nan 0.000 0.460 71 H N 0.545 119.750 119.070 0.226 0.000 2.803 71 H HA 0.047 4.604 4.556 0.001 0.000 0.330 71 H C -1.690 173.745 175.328 0.179 0.000 1.057 71 H CA -1.688 54.469 56.048 0.182 0.000 1.458 71 H CB 1.218 31.086 29.762 0.177 0.000 1.470 71 H HN -0.008 nan 8.280 nan 0.000 0.560 72 P HA -0.269 nan 4.420 nan 0.000 0.219 72 P C 1.847 179.275 177.300 0.215 0.000 1.159 72 P CA 1.573 64.706 63.100 0.056 0.000 0.944 72 P CB 0.126 31.767 31.700 -0.099 0.000 0.792 73 L N -3.467 117.999 121.223 0.405 0.000 2.265 73 L HA -0.131 4.210 4.340 0.001 0.000 0.215 73 L C 2.418 179.398 176.870 0.182 0.000 1.117 73 L CA 0.994 55.975 54.840 0.236 0.000 0.782 73 L CB -0.568 41.603 42.059 0.185 0.000 0.914 73 L HN -0.048 nan 8.230 nan 0.000 0.441 74 F N -0.397 119.618 119.950 0.109 0.000 2.317 74 F HA -0.000 4.527 4.527 0.001 0.000 0.293 74 F C 2.075 177.922 175.800 0.078 0.000 1.085 74 F CA 0.772 58.803 58.000 0.052 0.000 1.390 74 F CB 0.172 39.218 39.000 0.078 0.000 1.077 74 F HN -0.177 nan 8.300 nan 0.000 0.517 75 L N 0.162 121.448 121.223 0.104 0.000 2.131 75 L HA -0.168 4.172 4.340 0.001 0.000 0.210 75 L C 2.729 179.554 176.870 -0.074 0.000 1.092 75 L CA 1.085 55.919 54.840 -0.011 0.000 0.759 75 L CB -0.931 41.180 42.059 0.085 0.000 0.903 75 L HN 0.274 nan 8.230 nan 0.000 0.435 76 A N 0.175 122.976 122.820 -0.032 0.000 1.930 76 A HA 0.062 4.383 4.320 0.001 0.000 0.217 76 A C 1.524 179.061 177.584 -0.079 0.000 1.175 76 A CA 0.914 52.930 52.037 -0.036 0.000 0.627 76 A CB -0.563 18.437 19.000 -0.000 0.000 0.815 76 A HN 0.334 nan 8.150 nan 0.000 0.443 77 A N 0.555 123.295 122.820 -0.133 0.000 2.492 77 A HA 0.375 4.696 4.320 0.001 0.000 0.236 77 A C 0.149 177.626 177.584 -0.178 0.000 1.078 77 A CA -0.346 51.594 52.037 -0.161 0.000 0.773 77 A CB 0.057 18.931 19.000 -0.210 0.000 1.023 77 A HN 0.421 nan 8.150 nan 0.000 0.504 78 E N 1.178 121.289 120.200 -0.149 0.000 2.418 78 E HA 0.078 4.428 4.350 0.001 0.000 0.261 78 E C -1.609 174.906 176.600 -0.141 0.000 1.070 78 E CA -1.791 54.555 56.400 -0.090 0.000 0.931 78 E CB -0.302 29.418 29.700 0.033 0.000 0.954 78 E HN 0.335 nan 8.360 nan 0.000 0.439 79 P HA -0.180 nan 4.420 nan 0.000 0.216 79 P C 1.045 178.345 177.300 -0.000 0.000 1.150 79 P CA 1.766 64.850 63.100 -0.027 0.000 0.843 79 P CB -0.037 31.678 31.700 0.025 0.000 0.787 80 H N -1.530 117.531 119.070 -0.014 0.000 2.462 80 H HA 0.016 4.573 4.556 0.001 0.000 0.292 80 H C 1.881 177.220 175.328 0.018 0.000 1.049 80 H CA 0.932 56.985 56.048 0.009 0.000 1.334 80 H CB -0.987 28.781 29.762 0.011 0.000 1.404 80 H HN 0.130 nan 8.280 nan 0.000 0.544 81 Q N 0.477 119.919 119.800 -0.597 0.000 2.083 81 Q HA -0.015 4.325 4.340 0.001 0.000 0.198 81 Q C 2.308 178.235 176.000 -0.121 0.000 0.969 81 Q CA 1.056 56.638 55.803 -0.368 0.000 0.838 81 Q CB 0.085 28.585 28.738 -0.396 0.000 0.900 81 Q HN 0.515 nan 8.270 nan 0.000 0.436 82 R N -0.014 120.391 120.500 -0.157 0.000 2.115 82 R HA -0.091 4.250 4.340 0.001 0.000 0.230 82 R C 2.267 178.651 176.300 0.140 0.000 1.111 82 R CA 0.794 56.850 56.100 -0.072 0.000 0.976 82 R CB 0.033 30.161 30.300 -0.287 0.000 0.870 82 R HN 0.243 nan 8.270 nan 0.000 0.445 83 Q N 0.532 120.384 119.800 0.086 0.000 2.083 83 Q HA -0.074 4.266 4.340 0.001 0.000 0.198 83 Q C 2.062 178.150 176.000 0.146 0.000 0.969 83 Q CA 1.373 57.250 55.803 0.125 0.000 0.838 83 Q CB -0.012 28.788 28.738 0.103 0.000 0.900 83 Q HN 0.281 nan 8.270 nan 0.000 0.436 84 R N -0.396 120.177 120.500 0.122 0.000 2.091 84 R HA -0.105 4.235 4.340 0.001 0.000 0.238 84 R C 2.363 178.745 176.300 0.137 0.000 1.136 84 R CA 1.293 57.466 56.100 0.122 0.000 0.959 84 R CB -0.309 30.047 30.300 0.093 0.000 0.856 84 R HN 0.054 nan 8.270 nan 0.000 0.437 85 V N 0.876 120.894 119.914 0.174 0.000 2.427 85 V HA -0.200 3.920 4.120 0.001 0.000 0.248 85 V C 2.058 178.268 176.094 0.194 0.000 1.051 85 V CA 1.317 63.743 62.300 0.212 0.000 1.048 85 V CB -0.305 31.733 31.823 0.358 0.000 0.666 85 V HN 0.215 nan 8.190 nan 0.000 0.456 86 L N -0.425 120.935 121.223 0.228 0.000 2.056 86 L HA -0.115 4.226 4.340 0.001 0.000 0.207 86 L C 2.525 179.505 176.870 0.185 0.000 1.078 86 L CA 2.231 57.200 54.840 0.216 0.000 0.749 86 L CB -0.744 41.465 42.059 0.251 0.000 0.901 86 L HN 0.300 nan 8.230 nan 0.000 0.433 87 T N -1.080 113.593 114.554 0.199 0.000 2.737 87 T HA -0.103 4.248 4.350 0.001 0.000 0.265 87 T C 1.667 176.485 174.700 0.197 0.000 1.038 87 T CA 1.211 63.460 62.100 0.248 0.000 1.144 87 T CB -0.667 68.335 68.868 0.223 0.000 0.866 87 T HN 0.549 nan 8.240 nan 0.000 0.434 88 G N 0.876 109.743 108.800 0.112 0.000 2.432 88 G HA2 -0.178 3.783 3.960 0.001 0.000 0.219 88 G HA3 -0.178 3.783 3.960 0.001 0.000 0.219 88 G C 1.533 176.412 174.900 -0.034 0.000 1.135 88 G CA 0.544 45.671 45.100 0.044 0.000 0.767 88 G HN 0.412 nan 8.290 nan 0.000 0.550 89 M N -0.724 118.817 119.600 -0.098 0.000 2.288 89 M HA 0.094 4.575 4.480 0.001 0.000 0.266 89 M C 2.279 178.292 176.300 -0.478 0.000 1.072 89 M CA 0.736 55.833 55.300 -0.340 0.000 1.132 89 M CB -0.201 32.080 32.600 -0.533 0.000 1.386 89 M HN 0.571 nan 8.290 nan 0.000 0.432 90 W N 1.706 122.730 121.300 -0.459 0.000 2.363 90 W HA -0.203 4.458 4.660 0.001 0.000 0.296 90 W C 1.491 177.984 176.519 -0.044 0.000 1.212 90 W CA 0.963 58.202 57.345 -0.177 0.000 1.260 90 W CB -0.003 29.471 29.460 0.025 0.000 1.131 90 W HN 0.100 nan 8.180 nan 0.000 0.530 91 I N 1.720 122.116 120.570 -0.290 0.000 2.286 91 I HA -0.138 4.033 4.170 0.001 0.000 0.245 91 I C 2.867 178.824 176.117 -0.267 0.000 1.104 91 I CA 1.789 62.860 61.300 -0.383 0.000 1.397 91 I CB -2.100 35.800 38.000 -0.168 0.000 1.072 91 I HN 0.047 nan 8.210 nan 0.000 0.417 92 G N -0.269 108.431 108.800 -0.167 0.000 2.432 92 G HA2 -0.320 3.640 3.960 0.001 0.000 0.219 92 G HA3 -0.320 3.640 3.960 0.001 0.000 0.219 92 G C 1.758 176.591 174.900 -0.112 0.000 1.135 92 G CA 0.573 45.598 45.100 -0.124 0.000 0.767 92 G HN 0.362 nan 8.290 nan 0.000 0.550 93 Y N 1.822 121.981 120.300 -0.235 0.000 2.089 93 Y HA -0.146 4.405 4.550 0.001 0.000 0.282 93 Y C 2.792 178.551 175.900 -0.234 0.000 1.139 93 Y CA 2.024 60.027 58.100 -0.162 0.000 1.123 93 Y CB -0.231 38.225 38.460 -0.008 0.000 0.980 93 Y HN 0.133 nan 8.280 nan 0.000 0.493 94 N N 0.565 119.159 118.700 -0.176 0.000 2.061 94 N HA -0.224 4.517 4.740 0.001 0.000 0.193 94 N C 1.660 177.007 175.510 -0.272 0.000 1.030 94 N CA 2.053 54.931 53.050 -0.287 0.000 0.856 94 N CB -0.381 37.862 38.487 -0.406 0.000 1.023 94 N HN 0.598 nan 8.380 nan 0.000 0.424 95 E N 0.667 120.733 120.200 -0.225 0.000 2.077 95 E HA -0.149 4.202 4.350 0.001 0.000 0.193 95 E C 2.147 178.643 176.600 -0.173 0.000 0.989 95 E CA 0.597 56.896 56.400 -0.168 0.000 0.800 95 E CB -0.053 29.567 29.700 -0.133 0.000 0.746 95 E HN 0.275 nan 8.360 nan 0.000 0.452 96 R N 0.787 121.161 120.500 -0.210 0.000 2.081 96 R HA -0.148 4.193 4.340 0.001 0.000 0.235 96 R C 2.219 178.370 176.300 -0.248 0.000 1.131 96 R CA 1.261 57.231 56.100 -0.218 0.000 0.960 96 R CB -0.147 29.998 30.300 -0.257 0.000 0.856 96 R HN 0.059 nan 8.270 nan 0.000 0.436 97 V N 1.194 120.886 119.914 -0.369 0.000 2.343 97 V HA -0.249 3.872 4.120 0.001 0.000 0.247 97 V C 2.339 178.318 176.094 -0.192 0.000 1.051 97 V CA 1.806 63.892 62.300 -0.357 0.000 1.036 97 V CB -0.335 31.094 31.823 -0.657 0.000 0.654 97 V HN 0.327 nan 8.190 nan 0.000 0.451 98 I N 0.435 120.896 120.570 -0.182 0.000 2.252 98 I HA -0.195 3.976 4.170 0.001 0.000 0.245 98 I C 2.635 178.723 176.117 -0.049 0.000 1.102 98 I CA 1.415 62.672 61.300 -0.071 0.000 1.385 98 I CB -0.551 37.413 38.000 -0.059 0.000 1.064 98 I HN 0.276 nan 8.210 nan 0.000 0.414 99 A N 0.315 123.088 122.820 -0.077 0.000 1.930 99 A HA -0.169 4.151 4.320 0.001 0.000 0.217 99 A C 2.368 179.923 177.584 -0.049 0.000 1.175 99 A CA 2.218 54.212 52.037 -0.071 0.000 0.627 99 A CB -0.985 17.970 19.000 -0.075 0.000 0.815 99 A HN 0.371 nan 8.150 nan 0.000 0.443 100 T N 0.189 114.730 114.554 -0.022 0.000 2.746 100 T HA -0.115 4.235 4.350 0.001 0.000 0.267 100 T C 1.784 176.524 174.700 0.068 0.000 1.039 100 T CA 1.438 63.563 62.100 0.042 0.000 1.142 100 T CB -0.225 68.680 68.868 0.062 0.000 0.866 100 T HN 0.513 nan 8.240 nan 0.000 0.444 101 E N 1.640 121.888 120.200 0.080 0.000 2.058 101 E HA -0.144 4.207 4.350 0.001 0.000 0.194 101 E C 2.340 178.988 176.600 0.081 0.000 0.997 101 E CA 1.259 57.738 56.400 0.131 0.000 0.801 101 E CB -0.277 29.524 29.700 0.170 0.000 0.746 101 E HN 0.623 nan 8.360 nan 0.000 0.450 102 Q N -0.208 119.605 119.800 0.022 0.000 2.212 102 Q HA 0.078 4.419 4.340 0.001 0.000 0.199 102 Q C 2.339 178.283 176.000 -0.093 0.000 0.950 102 Q CA 0.518 56.311 55.803 -0.017 0.000 0.863 102 Q CB 0.228 28.944 28.738 -0.037 0.000 0.944 102 Q HN 0.232 nan 8.270 nan 0.000 0.465 103 L N -0.371 120.759 121.223 -0.155 0.000 2.354 103 L HA 0.029 4.370 4.340 0.001 0.000 0.212 103 L C 1.549 178.309 176.870 -0.183 0.000 1.091 103 L CA 0.203 54.824 54.840 -0.365 0.000 0.828 103 L CB 0.211 41.898 42.059 -0.619 0.000 0.973 103 L HN 0.203 nan 8.230 nan 0.000 0.461 104 I N -0.964 119.600 120.570 -0.010 0.000 3.534 104 I HA 0.163 4.334 4.170 0.001 0.000 0.251 104 I C 2.521 178.663 176.117 0.041 0.000 1.136 104 I CA 0.985 62.349 61.300 0.106 0.000 1.475 104 I CB -1.419 36.708 38.000 0.210 0.000 1.526 104 I HN -0.033 nan 8.210 nan 0.000 0.454 105 A N 1.253 124.084 122.820 0.017 0.000 1.845 105 A HA -0.184 4.137 4.320 0.001 0.000 0.215 105 A C 2.179 179.669 177.584 -0.157 0.000 1.195 105 A CA 1.899 53.863 52.037 -0.121 0.000 0.616 105 A CB -0.839 18.192 19.000 0.051 0.000 0.832 105 A HN 0.503 nan 8.150 nan 0.000 0.443 106 E N -0.516 119.733 120.200 0.083 0.000 2.110 106 E HA -0.131 4.219 4.350 0.001 0.000 0.193 106 E C -0.611 176.078 176.600 0.149 0.000 0.988 106 E CA 1.357 57.883 56.400 0.209 0.000 0.804 106 E CB -0.866 28.946 29.700 0.187 0.000 0.745 106 E HN 0.501 nan 8.360 nan 0.000 0.458 107 P HA -0.116 nan 4.420 nan 0.000 0.220 107 P C 0.929 178.285 177.300 0.092 0.000 1.148 107 P CA 1.468 64.615 63.100 0.079 0.000 0.803 107 P CB 0.088 31.815 31.700 0.044 0.000 0.782 108 A N -1.204 121.630 122.820 0.023 0.000 1.897 108 A HA -0.151 4.169 4.320 0.001 0.000 0.215 108 A C 1.843 179.476 177.584 0.083 0.000 1.181 108 A CA 1.245 53.290 52.037 0.012 0.000 0.620 108 A CB -1.689 17.223 19.000 -0.147 0.000 0.821 108 A HN 0.032 nan 8.150 nan 0.000 0.443 109 F N 0.400 120.419 119.950 0.114 0.000 2.171 109 F HA -0.115 4.413 4.527 0.001 0.000 0.300 109 F C 2.054 177.926 175.800 0.120 0.000 1.090 109 F CA 1.332 59.384 58.000 0.086 0.000 1.293 109 F CB -0.838 38.190 39.000 0.047 0.000 1.013 109 F HN 0.340 nan 8.300 nan 0.000 0.486 110 D N -0.141 120.464 120.400 0.342 0.000 2.144 110 D HA -0.143 4.498 4.640 0.001 0.000 0.200 110 D C 2.156 178.663 176.300 0.344 0.000 0.978 110 D CA 0.825 55.034 54.000 0.348 0.000 0.833 110 D CB -0.064 40.907 40.800 0.285 0.000 0.961 110 D HN -0.021 nan 8.370 nan 0.000 0.470 111 L N 0.088 121.460 121.223 0.249 0.000 2.012 111 L HA -0.142 4.199 4.340 0.001 0.000 0.210 111 L C 2.572 179.580 176.870 0.230 0.000 1.073 111 L CA 1.027 55.988 54.840 0.202 0.000 0.748 111 L CB -0.999 41.209 42.059 0.248 0.000 0.891 111 L HN 0.063 nan 8.230 nan 0.000 0.431 112 V N -1.003 119.095 119.914 0.306 0.000 2.255 112 V HA -0.353 3.768 4.120 0.001 0.000 0.247 112 V C 2.601 178.736 176.094 0.070 0.000 1.051 112 V CA 1.641 64.090 62.300 0.248 0.000 1.018 112 V CB -0.623 31.337 31.823 0.229 0.000 0.641 112 V HN 0.361 nan 8.190 nan 0.000 0.445 113 M N -0.701 118.899 119.600 0.001 0.000 2.202 113 M HA -0.141 4.340 4.480 0.001 0.000 0.262 113 M C 2.024 178.098 176.300 -0.377 0.000 1.063 113 M CA 1.600 56.687 55.300 -0.355 0.000 1.097 113 M CB -1.456 30.885 32.600 -0.432 0.000 1.382 113 M HN 0.463 nan 8.290 nan 0.000 0.413 114 H N -0.300 118.749 119.070 -0.035 0.000 2.556 114 H HA 0.149 4.706 4.556 0.001 0.000 0.268 114 H C 1.034 176.362 175.328 -0.001 0.000 0.996 114 H CA 0.771 56.851 56.048 0.054 0.000 1.157 114 H CB -0.047 29.776 29.762 0.101 0.000 1.355 114 H HN 0.559 nan 8.280 nan 0.000 0.597 115 G N 0.970 109.796 108.800 0.043 0.000 2.221 115 G HA2 -0.283 3.677 3.960 0.001 0.000 0.265 115 G HA3 -0.283 3.677 3.960 0.001 0.000 0.265 115 G C 1.126 176.022 174.900 -0.006 0.000 1.041 115 G CA 0.560 45.675 45.100 0.025 0.000 0.807 115 G HN 0.353 nan 8.290 nan 0.000 0.502 116 V N -1.161 118.687 119.914 -0.110 0.000 3.041 116 V HA 0.239 4.360 4.120 0.001 0.000 0.260 116 V C 0.958 176.773 176.094 -0.465 0.000 1.105 116 V CA 1.249 63.351 62.300 -0.331 0.000 1.125 116 V CB -0.438 31.066 31.823 -0.532 0.000 0.730 116 V HN 0.368 nan 8.190 nan 0.000 0.479 117 F N 0.626 120.622 119.950 0.076 0.000 2.495 117 F HA 0.546 5.074 4.527 0.001 0.000 0.327 117 F C -2.217 173.611 175.800 0.046 0.000 1.103 117 F CA -3.546 54.496 58.000 0.069 0.000 0.949 117 F CB 0.742 39.788 39.000 0.077 0.000 1.142 117 F HN -0.181 nan 8.300 nan 0.000 0.457 118 P HA 0.145 nan 4.420 nan 0.000 0.265 118 P C 0.737 178.106 177.300 0.114 0.000 1.193 118 P CA 0.877 64.049 63.100 0.120 0.000 0.765 118 P CB 0.815 32.562 31.700 0.080 0.000 0.823 119 G N 2.658 111.505 108.800 0.077 0.000 2.241 119 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 119 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 119 G C 1.125 176.060 174.900 0.058 0.000 0.998 119 G CA 0.495 45.630 45.100 0.058 0.000 0.621 119 G HN 0.647 nan 8.290 nan 0.000 0.519 120 S N 0.242 115.997 115.700 0.092 0.000 2.489 120 S HA 0.082 4.553 4.470 0.001 0.000 0.228 120 S C 1.388 175.992 174.600 0.008 0.000 0.995 120 S CA 1.340 59.587 58.200 0.078 0.000 0.934 120 S CB 0.024 63.323 63.200 0.165 0.000 0.771 120 S HN 0.301 nan 8.310 nan 0.000 0.522 121 D N 1.946 122.350 120.400 0.006 0.000 2.371 121 D HA 0.052 4.693 4.640 0.001 0.000 0.221 121 D C 0.109 176.376 176.300 -0.056 0.000 0.986 121 D CA 0.475 54.459 54.000 -0.026 0.000 0.899 121 D CB -0.534 40.274 40.800 0.013 0.000 0.902 121 D HN 0.604 nan 8.370 nan 0.000 0.530 122 D N 0.354 120.726 120.400 -0.048 0.000 2.450 122 D HA -0.003 4.638 4.640 0.001 0.000 0.247 122 D C -1.569 174.671 176.300 -0.100 0.000 1.162 122 D CA -1.326 52.636 54.000 -0.062 0.000 0.879 122 D CB 1.605 42.381 40.800 -0.040 0.000 1.163 122 D HN -0.141 nan 8.370 nan 0.000 0.472 123 P HA -0.140 nan 4.420 nan 0.000 0.216 123 P C 1.253 178.475 177.300 -0.130 0.000 1.150 123 P CA 0.357 63.369 63.100 -0.148 0.000 0.837 123 P CB 0.137 31.743 31.700 -0.156 0.000 0.786 124 L N -0.910 120.252 121.223 -0.100 0.000 2.093 124 L HA -0.065 4.275 4.340 0.001 0.000 0.208 124 L C 2.146 178.960 176.870 -0.093 0.000 1.085 124 L CA 1.574 56.362 54.840 -0.087 0.000 0.755 124 L CB -1.155 40.868 42.059 -0.060 0.000 0.904 124 L HN -0.106 nan 8.230 nan 0.000 0.435 125 I N -0.976 119.544 120.570 -0.084 0.000 2.252 125 I HA -0.295 3.876 4.170 0.001 0.000 0.245 125 I C 2.556 178.598 176.117 -0.125 0.000 1.102 125 I CA 0.996 62.249 61.300 -0.078 0.000 1.385 125 I CB -0.256 37.718 38.000 -0.044 0.000 1.064 125 I HN 0.240 nan 8.210 nan 0.000 0.414 126 R N 0.688 121.091 120.500 -0.161 0.000 2.081 126 R HA -0.212 4.128 4.340 0.001 0.000 0.235 126 R C 2.320 178.472 176.300 -0.247 0.000 1.131 126 R CA 1.442 57.401 56.100 -0.236 0.000 0.960 126 R CB -0.296 29.833 30.300 -0.285 0.000 0.856 126 R HN 0.270 nan 8.270 nan 0.000 0.436 127 K N 0.771 121.045 120.400 -0.210 0.000 2.026 127 K HA -0.139 4.181 4.320 0.001 0.000 0.208 127 K C 2.199 178.636 176.600 -0.272 0.000 1.048 127 K CA 1.917 58.070 56.287 -0.223 0.000 0.929 127 K CB -0.017 32.381 32.500 -0.170 0.000 0.713 127 K HN 0.180 nan 8.250 nan 0.000 0.439 128 S N -0.250 115.319 115.700 -0.219 0.000 2.383 128 S HA -0.096 4.374 4.470 0.001 0.000 0.227 128 S C 2.014 176.418 174.600 -0.328 0.000 1.026 128 S CA 1.236 59.299 58.200 -0.227 0.000 0.981 128 S CB -0.443 62.681 63.200 -0.126 0.000 0.818 128 S HN 0.119 nan 8.310 nan 0.000 0.472 129 V N 1.761 121.487 119.914 -0.313 0.000 2.379 129 V HA -0.099 4.022 4.120 0.001 0.000 0.245 129 V C 2.960 178.753 176.094 -0.502 0.000 1.044 129 V CA 1.999 64.038 62.300 -0.434 0.000 1.036 129 V CB -0.960 30.725 31.823 -0.231 0.000 0.664 129 V HN 0.454 nan 8.190 nan 0.000 0.453 130 Q N 0.364 119.942 119.800 -0.371 0.000 2.079 130 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 130 Q C 2.218 177.966 176.000 -0.421 0.000 0.974 130 Q CA 1.776 57.399 55.803 -0.301 0.000 0.840 130 Q CB -0.398 28.218 28.738 -0.202 0.000 0.898 130 Q HN 0.698 nan 8.270 nan 0.000 0.430 131 Q N -0.587 118.849 119.800 -0.607 0.000 2.112 131 Q HA -0.201 4.140 4.340 0.001 0.000 0.206 131 Q C 1.998 177.650 176.000 -0.580 0.000 0.987 131 Q CA 1.690 56.928 55.803 -0.941 0.000 0.858 131 Q CB -0.373 27.532 28.738 -1.389 0.000 0.905 131 Q HN 0.503 nan 8.270 nan 0.000 0.420 132 A N 0.537 122.998 122.820 -0.598 0.000 1.969 132 A HA -0.120 4.200 4.320 0.001 0.000 0.218 132 A C 2.013 179.280 177.584 -0.527 0.000 1.169 132 A CA 0.911 52.516 52.037 -0.720 0.000 0.635 132 A CB -0.452 17.778 19.000 -1.283 0.000 0.810 132 A HN 0.301 nan 8.150 nan 0.000 0.445 133 I N -0.559 119.713 120.570 -0.496 0.000 2.315 133 I HA -0.189 3.982 4.170 0.001 0.000 0.248 133 I C 2.298 178.377 176.117 -0.064 0.000 1.117 133 I CA 0.849 62.028 61.300 -0.200 0.000 1.404 133 I CB -0.180 37.745 38.000 -0.124 0.000 1.071 133 I HN 0.145 nan 8.210 nan 0.000 0.419 134 V N 0.775 120.638 119.914 -0.085 0.000 2.287 134 V HA -0.313 3.807 4.120 0.001 0.000 0.248 134 V C 2.068 178.220 176.094 0.095 0.000 1.053 134 V CA 2.022 64.343 62.300 0.035 0.000 1.027 134 V CB -0.674 31.194 31.823 0.074 0.000 0.646 134 V HN 0.407 nan 8.190 nan 0.000 0.447 135 D N -0.246 120.210 120.400 0.093 0.000 2.123 135 D HA -0.147 4.493 4.640 0.001 0.000 0.196 135 D C 2.251 178.347 176.300 -0.340 0.000 0.992 135 D CA 1.119 55.105 54.000 -0.023 0.000 0.833 135 D CB -0.215 40.709 40.800 0.206 0.000 0.954 135 D HN 0.439 nan 8.370 nan 0.000 0.455 136 E N 0.626 120.794 120.200 -0.053 0.000 2.106 136 E HA -0.116 4.235 4.350 0.001 0.000 0.192 136 E C 2.217 178.872 176.600 0.091 0.000 0.984 136 E CA 0.839 57.292 56.400 0.089 0.000 0.806 136 E CB -0.505 29.346 29.700 0.251 0.000 0.750 136 E HN 0.354 nan 8.360 nan 0.000 0.458 137 S N 0.662 116.415 115.700 0.088 0.000 2.368 137 S HA -0.166 4.304 4.470 0.001 0.000 0.225 137 S C 2.038 176.727 174.600 0.149 0.000 1.030 137 S CA 0.939 59.206 58.200 0.112 0.000 0.999 137 S CB -0.671 62.589 63.200 0.099 0.000 0.844 137 S HN 0.236 nan 8.310 nan 0.000 0.459 138 F N 2.782 122.737 119.950 0.010 0.000 2.186 138 F HA 0.025 4.553 4.527 0.001 0.000 0.299 138 F C 2.210 178.111 175.800 0.169 0.000 1.090 138 F CA 1.565 59.610 58.000 0.075 0.000 1.307 138 F CB -0.690 38.326 39.000 0.026 0.000 1.019 138 F HN 0.312 nan 8.300 nan 0.000 0.489 139 H N -1.450 117.605 119.070 -0.025 0.000 2.353 139 H HA -0.153 4.404 4.556 0.001 0.000 0.300 139 H C 2.155 177.457 175.328 -0.043 0.000 1.090 139 H CA 1.454 57.379 56.048 -0.205 0.000 1.327 139 H CB -0.477 29.066 29.762 -0.365 0.000 1.383 139 H HN 0.192 nan 8.280 nan 0.000 0.508 140 T N 0.530 115.174 114.554 0.149 0.000 2.684 140 T HA -0.262 4.089 4.350 0.001 0.000 0.267 140 T C 1.708 176.442 174.700 0.057 0.000 1.036 140 T CA 1.663 63.834 62.100 0.118 0.000 1.148 140 T CB -0.571 68.361 68.868 0.106 0.000 0.863 140 T HN 0.384 nan 8.240 nan 0.000 0.436 141 Y N 1.394 121.619 120.300 -0.124 0.000 2.097 141 Y HA -0.168 4.383 4.550 0.001 0.000 0.282 141 Y C 2.389 178.128 175.900 -0.270 0.000 1.152 141 Y CA 1.402 59.393 58.100 -0.182 0.000 1.136 141 Y CB -0.467 37.883 38.460 -0.183 0.000 0.975 141 Y HN 0.116 nan 8.280 nan 0.000 0.498 142 M N -0.785 118.478 119.600 -0.561 0.000 2.065 142 M HA -0.301 4.179 4.480 0.001 0.000 0.259 142 M C 2.248 178.277 176.300 -0.452 0.000 1.069 142 M CA 1.991 56.923 55.300 -0.613 0.000 1.110 142 M CB -0.728 31.502 32.600 -0.617 0.000 1.328 142 M HN 0.425 nan 8.290 nan 0.000 0.405 143 H N -0.735 118.209 119.070 -0.209 0.000 2.387 143 H HA -0.161 4.396 4.556 0.001 0.000 0.299 143 H C 2.036 177.247 175.328 -0.196 0.000 1.090 143 H CA 1.711 57.662 56.048 -0.162 0.000 1.332 143 H CB -0.449 29.250 29.762 -0.104 0.000 1.386 143 H HN 0.467 nan 8.280 nan 0.000 0.516 144 M N 0.593 120.139 119.600 -0.091 0.000 2.080 144 M HA -0.158 4.323 4.480 0.001 0.000 0.260 144 M C 2.057 178.253 176.300 -0.173 0.000 1.068 144 M CA 1.454 56.684 55.300 -0.118 0.000 1.109 144 M CB -0.072 32.476 32.600 -0.086 0.000 1.342 144 M HN 0.153 nan 8.290 nan 0.000 0.405 145 L N -0.123 120.926 121.223 -0.290 0.000 2.093 145 L HA -0.148 4.192 4.340 0.001 0.000 0.208 145 L C 2.750 179.516 176.870 -0.173 0.000 1.085 145 L CA 1.087 55.758 54.840 -0.282 0.000 0.755 145 L CB -1.058 40.729 42.059 -0.452 0.000 0.904 145 L HN 0.409 nan 8.230 nan 0.000 0.435 146 A N 0.539 123.264 122.820 -0.157 0.000 1.902 146 A HA -0.182 4.139 4.320 0.001 0.000 0.217 146 A C 2.194 179.760 177.584 -0.030 0.000 1.181 146 A CA 1.440 53.456 52.037 -0.035 0.000 0.623 146 A CB -0.573 18.427 19.000 -0.001 0.000 0.818 146 A HN 0.332 nan 8.150 nan 0.000 0.443 147 I N -0.513 119.978 120.570 -0.133 0.000 2.179 147 I HA -0.248 3.923 4.170 0.001 0.000 0.242 147 I C 2.258 178.349 176.117 -0.044 0.000 1.088 147 I CA 1.901 63.123 61.300 -0.131 0.000 1.357 147 I CB -0.391 37.516 38.000 -0.155 0.000 1.051 147 I HN 0.321 nan 8.210 nan 0.000 0.409 148 D N 0.513 120.882 120.400 -0.051 0.000 2.144 148 D HA -0.221 4.420 4.640 0.001 0.000 0.199 148 D C 2.216 178.520 176.300 0.006 0.000 0.984 148 D CA 0.997 54.984 54.000 -0.022 0.000 0.834 148 D CB 0.045 40.825 40.800 -0.034 0.000 0.955 148 D HN -0.033 nan 8.370 nan 0.000 0.465 149 R N -0.172 120.326 120.500 -0.004 0.000 2.081 149 R HA -0.060 4.280 4.340 0.001 0.000 0.235 149 R C 1.963 178.295 176.300 0.053 0.000 1.131 149 R CA 1.965 58.068 56.100 0.005 0.000 0.960 149 R CB -1.010 29.267 30.300 -0.038 0.000 0.856 149 R HN 0.113 nan 8.270 nan 0.000 0.436 150 T N 0.528 115.158 114.554 0.127 0.000 2.737 150 T HA -0.121 4.230 4.350 0.001 0.000 0.265 150 T C 1.714 176.492 174.700 0.129 0.000 1.038 150 T CA 1.486 63.705 62.100 0.199 0.000 1.144 150 T CB -0.326 68.762 68.868 0.367 0.000 0.866 150 T HN 0.346 nan 8.240 nan 0.000 0.434 151 R N 1.133 121.685 120.500 0.086 0.000 2.103 151 R HA -0.167 4.173 4.340 0.001 0.000 0.242 151 R C 2.202 178.540 176.300 0.064 0.000 1.142 151 R CA 1.807 57.946 56.100 0.065 0.000 0.960 151 R CB -0.147 30.175 30.300 0.037 0.000 0.858 151 R HN 0.510 nan 8.270 nan 0.000 0.439 152 E N 0.236 120.472 120.200 0.060 0.000 2.015 152 E HA -0.164 4.187 4.350 0.001 0.000 0.191 152 E C 2.162 178.794 176.600 0.054 0.000 0.991 152 E CA 1.503 57.941 56.400 0.063 0.000 0.802 152 E CB -0.091 29.663 29.700 0.089 0.000 0.759 152 E HN 0.357 nan 8.360 nan 0.000 0.447 153 L N 0.499 121.736 121.223 0.024 0.000 2.056 153 L HA -0.115 4.226 4.340 0.001 0.000 0.207 153 L C 2.301 179.223 176.870 0.087 0.000 1.078 153 L CA 0.785 55.608 54.840 -0.028 0.000 0.749 153 L CB -0.269 41.581 42.059 -0.350 0.000 0.901 153 L HN -0.015 nan 8.230 nan 0.000 0.433 154 R N 0.969 121.540 120.500 0.118 0.000 2.313 154 R HA 0.024 4.365 4.340 0.001 0.000 0.199 154 R C 0.055 176.422 176.300 0.111 0.000 0.958 154 R CA 0.002 56.191 56.100 0.149 0.000 1.047 154 R CB -0.333 30.071 30.300 0.173 0.000 0.955 154 R HN 0.341 nan 8.270 nan 0.000 0.481 155 K N 1.065 121.518 120.400 0.088 0.000 3.490 155 K HA -0.174 4.147 4.320 0.001 0.000 0.273 155 K C -0.489 176.151 176.600 0.067 0.000 0.916 155 K CA 0.567 56.895 56.287 0.069 0.000 0.718 155 K CB -1.717 30.820 32.500 0.061 0.000 1.477 155 K HN 0.258 nan 8.250 nan 0.000 0.452 156 I N 1.186 121.797 120.570 0.068 0.000 2.308 156 I HA -0.009 4.162 4.170 0.001 0.000 0.293 156 I C 1.487 177.631 176.117 0.046 0.000 1.078 156 I CA -0.171 61.166 61.300 0.062 0.000 1.292 156 I CB 1.414 39.455 38.000 0.068 0.000 1.423 156 I HN 0.203 nan 8.210 nan 0.000 0.493 157 S N 4.022 119.746 115.700 0.041 0.000 2.368 157 S HA -0.016 4.454 4.470 0.001 0.000 0.224 157 S C 0.609 175.225 174.600 0.026 0.000 1.029 157 S CA 1.067 59.286 58.200 0.032 0.000 0.988 157 S CB -0.043 63.175 63.200 0.030 0.000 0.838 157 S HN 0.645 nan 8.310 nan 0.000 0.462 158 E N -0.247 119.969 120.200 0.027 0.000 2.340 158 E HA 0.575 4.926 4.350 0.001 0.000 0.273 158 E C -0.766 175.846 176.600 0.019 0.000 0.891 158 E CA -0.551 55.861 56.400 0.020 0.000 0.757 158 E CB 2.310 32.022 29.700 0.019 0.000 1.231 158 E HN 0.011 nan 8.360 nan 0.000 0.439 159 R N 2.917 123.424 120.500 0.011 0.000 2.533 159 R HA 0.380 4.721 4.340 0.001 0.000 0.288 159 R C -2.532 173.768 176.300 -0.000 0.000 1.039 159 R CA -1.496 54.608 56.100 0.006 0.000 0.909 159 R CB 1.070 31.369 30.300 -0.001 0.000 1.195 159 R HN 0.330 nan 8.270 nan 0.000 0.438 160 P HA 0.239 nan 4.420 nan 0.000 0.272 160 P C -2.634 174.660 177.300 -0.009 0.000 1.240 160 P CA -1.173 61.924 63.100 -0.003 0.000 0.791 160 P CB -0.068 31.630 31.700 -0.003 0.000 0.978 161 P HA 0.118 nan 4.420 nan 0.000 0.269 161 P C -0.203 177.088 177.300 -0.015 0.000 1.209 161 P CA 0.190 63.282 63.100 -0.013 0.000 0.776 161 P CB 0.356 32.050 31.700 -0.011 0.000 0.876 162 Q N 2.169 121.957 119.800 -0.020 0.000 2.204 162 Q HA 0.441 4.782 4.340 0.001 0.000 0.254 162 Q C -1.935 174.055 176.000 -0.017 0.000 0.981 162 Q CA -1.739 54.051 55.803 -0.021 0.000 0.897 162 Q CB -0.013 28.706 28.738 -0.032 0.000 1.273 162 Q HN 0.416 nan 8.270 nan 0.000 0.464 163 P HA 0.038 nan 4.420 nan 0.000 0.272 163 P C -0.356 176.942 177.300 -0.003 0.000 1.223 163 P CA -0.173 62.923 63.100 -0.007 0.000 0.784 163 P CB 0.695 32.392 31.700 -0.005 0.000 0.923 164 E N 1.164 121.371 120.200 0.010 0.000 2.452 164 E HA -0.029 4.322 4.350 0.001 0.000 0.261 164 E C -0.188 176.436 176.600 0.040 0.000 0.987 164 E CA -0.599 55.819 56.400 0.031 0.000 0.926 164 E CB 0.234 29.970 29.700 0.060 0.000 0.934 164 E HN 0.300 nan 8.360 nan 0.000 0.452 165 L N 6.057 127.306 121.223 0.043 0.000 2.737 165 L HA -0.139 4.202 4.340 0.001 0.000 0.279 165 L C 1.099 178.022 176.870 0.089 0.000 1.200 165 L CA 0.704 55.574 54.840 0.049 0.000 0.952 165 L CB 0.593 42.684 42.059 0.053 0.000 1.240 165 L HN 0.704 nan 8.230 nan 0.000 0.486 166 V N 4.673 124.619 119.914 0.052 0.000 2.282 166 V HA -0.348 3.773 4.120 0.001 0.000 0.249 166 V C 2.055 178.217 176.094 0.113 0.000 1.057 166 V CA 2.742 65.078 62.300 0.059 0.000 1.032 166 V CB -0.420 31.420 31.823 0.028 0.000 0.645 166 V HN 1.119 nan 8.190 nan 0.000 0.447 167 T N -0.850 113.793 114.554 0.148 0.000 2.685 167 T HA -0.279 4.072 4.350 0.001 0.000 0.268 167 T C 1.660 176.567 174.700 0.345 0.000 1.034 167 T CA 2.530 64.806 62.100 0.293 0.000 1.149 167 T CB -0.473 68.572 68.868 0.294 0.000 0.860 167 T HN 0.705 nan 8.240 nan 0.000 0.449 168 Y N 1.795 122.146 120.300 0.085 0.000 2.314 168 Y HA 0.083 4.634 4.550 0.001 0.000 0.294 168 Y C 2.426 178.286 175.900 -0.066 0.000 1.119 168 Y CA 0.538 58.622 58.100 -0.026 0.000 1.179 168 Y CB -0.114 38.325 38.460 -0.036 0.000 1.025 168 Y HN 0.038 nan 8.280 nan 0.000 0.541 169 R N -0.319 120.175 120.500 -0.010 0.000 2.117 169 R HA -0.183 4.158 4.340 0.001 0.000 0.243 169 R C 2.148 178.360 176.300 -0.145 0.000 1.143 169 R CA 1.390 57.435 56.100 -0.092 0.000 0.968 169 R CB -0.246 30.046 30.300 -0.014 0.000 0.863 169 R HN 0.217 nan 8.270 nan 0.000 0.444 170 R N 0.821 121.290 120.500 -0.052 0.000 2.066 170 R HA -0.094 4.247 4.340 0.001 0.000 0.232 170 R C 2.312 178.467 176.300 -0.242 0.000 1.131 170 R CA 0.912 57.012 56.100 0.000 0.000 0.955 170 R CB -1.010 29.444 30.300 0.256 0.000 0.851 170 R HN 0.196 nan 8.270 nan 0.000 0.432 171 L N 1.542 122.415 121.223 -0.583 0.000 2.083 171 L HA -0.099 4.242 4.340 0.001 0.000 0.209 171 L C 2.563 178.932 176.870 -0.836 0.000 1.083 171 L CA 1.740 55.854 54.840 -1.209 0.000 0.752 171 L CB -0.488 40.599 42.059 -1.620 0.000 0.899 171 L HN 0.057 nan 8.230 nan 0.000 0.433 172 R N -1.014 119.000 120.500 -0.809 0.000 2.105 172 R HA -0.166 4.175 4.340 0.001 0.000 0.239 172 R C 2.449 178.532 176.300 -0.361 0.000 1.135 172 R CA 1.134 56.866 56.100 -0.613 0.000 0.967 172 R CB -0.269 29.692 30.300 -0.564 0.000 0.861 172 R HN 0.245 nan 8.270 nan 0.000 0.442 173 R N 0.687 121.010 120.500 -0.295 0.000 2.073 173 R HA -0.082 4.258 4.340 0.001 0.000 0.229 173 R C 2.311 178.504 176.300 -0.177 0.000 1.120 173 R CA 1.469 57.458 56.100 -0.184 0.000 0.967 173 R CB -0.728 29.498 30.300 -0.122 0.000 0.862 173 R HN 0.350 nan 8.270 nan 0.000 0.436 174 V N 0.182 119.960 119.914 -0.226 0.000 2.407 174 V HA -0.178 3.943 4.120 0.001 0.000 0.248 174 V C 2.118 178.089 176.094 -0.205 0.000 1.055 174 V CA 1.590 63.775 62.300 -0.191 0.000 1.049 174 V CB -0.437 31.283 31.823 -0.171 0.000 0.662 174 V HN 0.221 nan 8.190 nan 0.000 0.455 175 L N 0.588 121.650 121.223 -0.269 0.000 2.141 175 L HA 0.007 4.347 4.340 0.001 0.000 0.209 175 L C 3.010 179.780 176.870 -0.168 0.000 1.094 175 L CA 1.383 56.088 54.840 -0.224 0.000 0.763 175 L CB -0.928 40.983 42.059 -0.246 0.000 0.908 175 L HN 0.460 nan 8.230 nan 0.000 0.437 176 A N -0.355 122.370 122.820 -0.158 0.000 2.024 176 A HA -0.206 4.114 4.320 0.001 0.000 0.220 176 A C 1.620 179.147 177.584 -0.095 0.000 1.164 176 A CA 1.823 53.791 52.037 -0.116 0.000 0.643 176 A CB -0.317 18.619 19.000 -0.107 0.000 0.806 176 A HN 0.366 nan 8.150 nan 0.000 0.451 177 D N -0.920 119.421 120.400 -0.099 0.000 2.340 177 D HA 0.166 4.807 4.640 0.001 0.000 0.217 177 D C 0.028 176.271 176.300 -0.094 0.000 1.081 177 D CA 0.261 54.213 54.000 -0.080 0.000 0.842 177 D CB 0.122 40.884 40.800 -0.064 0.000 0.934 177 D HN 0.453 nan 8.370 nan 0.000 0.511 178 M N 1.859 121.385 119.600 -0.123 0.000 2.103 178 M HA 0.206 4.687 4.480 0.001 0.000 0.350 178 M C -1.749 174.464 176.300 -0.144 0.000 1.100 178 M CA -1.592 53.611 55.300 -0.160 0.000 1.042 178 M CB 2.001 34.474 32.600 -0.212 0.000 1.368 178 M HN -0.279 nan 8.290 nan 0.000 0.404 179 P HA 0.037 nan 4.420 nan 0.000 0.240 179 P C -0.311 176.939 177.300 -0.083 0.000 1.190 179 P CA 0.742 63.795 63.100 -0.079 0.000 0.781 179 P CB 0.392 32.066 31.700 -0.043 0.000 0.931 180 E N -0.064 120.047 120.200 -0.147 0.000 2.197 180 E HA 0.121 4.471 4.350 0.001 0.000 0.281 180 E C 0.809 177.265 176.600 -0.240 0.000 0.995 180 E CA -0.452 55.862 56.400 -0.144 0.000 0.808 180 E CB 1.154 30.790 29.700 -0.107 0.000 1.093 180 E HN -0.210 nan 8.360 nan 0.000 0.394 181 Q N 4.142 123.893 119.800 -0.081 0.000 2.061 181 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 181 Q C 1.644 177.609 176.000 -0.059 0.000 0.984 181 Q CA 2.036 57.804 55.803 -0.058 0.000 0.846 181 Q CB -0.128 28.614 28.738 0.007 0.000 0.902 181 Q HN 0.857 nan 8.270 nan 0.000 0.421 182 W N 0.273 121.576 121.300 0.005 0.000 2.325 182 W HA -0.189 4.471 4.660 0.001 0.000 0.299 182 W C 1.310 177.874 176.519 0.074 0.000 1.215 182 W CA 1.488 58.851 57.345 0.029 0.000 1.244 182 W CB -0.668 28.812 29.460 0.034 0.000 1.140 182 W HN 0.342 nan 8.180 nan 0.000 0.523 183 E N 0.753 120.335 120.200 -1.030 0.000 2.122 183 E HA -0.121 4.230 4.350 0.001 0.000 0.190 183 E C 2.478 178.852 176.600 -0.376 0.000 0.977 183 E CA 0.589 56.358 56.400 -1.052 0.000 0.820 183 E CB -0.088 28.763 29.700 -1.416 0.000 0.770 183 E HN 0.186 nan 8.360 nan 0.000 0.462 184 R N 0.790 121.113 120.500 -0.295 0.000 2.091 184 R HA -0.147 4.194 4.340 0.001 0.000 0.238 184 R C 1.853 178.134 176.300 -0.031 0.000 1.136 184 R CA 1.575 57.585 56.100 -0.150 0.000 0.959 184 R CB -0.295 29.923 30.300 -0.136 0.000 0.856 184 R HN 0.212 nan 8.270 nan 0.000 0.437 185 D N 0.651 121.065 120.400 0.024 0.000 2.149 185 D HA -0.134 4.507 4.640 0.001 0.000 0.198 185 D C 1.904 178.429 176.300 0.375 0.000 0.990 185 D CA 0.930 55.030 54.000 0.166 0.000 0.839 185 D CB -0.086 40.756 40.800 0.071 0.000 0.948 185 D HN 0.116 nan 8.370 nan 0.000 0.460 186 I N 0.978 121.734 120.570 0.310 0.000 2.252 186 I HA -0.161 4.009 4.170 0.001 0.000 0.245 186 I C 2.431 178.657 176.117 0.182 0.000 1.102 186 I CA 0.652 62.122 61.300 0.284 0.000 1.385 186 I CB -1.129 37.028 38.000 0.262 0.000 1.064 186 I HN -0.109 nan 8.210 nan 0.000 0.414 187 A N 0.678 123.572 122.820 0.124 0.000 1.902 187 A HA -0.142 4.179 4.320 0.001 0.000 0.217 187 A C 2.546 180.254 177.584 0.207 0.000 1.181 187 A CA 1.730 53.863 52.037 0.161 0.000 0.623 187 A CB -0.964 18.045 19.000 0.015 0.000 0.818 187 A HN 0.228 nan 8.150 nan 0.000 0.443 188 V N -0.174 119.814 119.914 0.124 0.000 2.255 188 V HA -0.270 3.850 4.120 0.001 0.000 0.247 188 V C 2.511 178.714 176.094 0.182 0.000 1.051 188 V CA 2.098 64.480 62.300 0.135 0.000 1.018 188 V CB -0.884 31.003 31.823 0.107 0.000 0.641 188 V HN 0.622 nan 8.190 nan 0.000 0.445 189 L N -0.067 121.273 121.223 0.194 0.000 2.013 189 L HA -0.185 4.156 4.340 0.001 0.000 0.212 189 L C 2.317 179.215 176.870 0.046 0.000 1.073 189 L CA 2.090 56.985 54.840 0.092 0.000 0.753 189 L CB -0.503 41.521 42.059 -0.058 0.000 0.890 189 L HN 0.135 nan 8.230 nan 0.000 0.432 190 V N -1.590 118.384 119.914 0.101 0.000 2.379 190 V HA -0.270 3.850 4.120 0.001 0.000 0.245 190 V C 2.251 178.391 176.094 0.078 0.000 1.044 190 V CA 1.882 64.215 62.300 0.055 0.000 1.036 190 V CB -0.771 31.094 31.823 0.069 0.000 0.664 190 V HN 0.617 nan 8.190 nan 0.000 0.453 191 W N 0.767 122.050 121.300 -0.028 0.000 2.342 191 W HA -0.157 4.504 4.660 0.001 0.000 0.297 191 W C 2.326 178.826 176.519 -0.032 0.000 1.213 191 W CA 1.618 58.960 57.345 -0.005 0.000 1.251 191 W CB -0.563 28.919 29.460 0.038 0.000 1.136 191 W HN 0.410 nan 8.180 nan 0.000 0.526 192 G N -0.014 108.877 108.800 0.152 0.000 2.404 192 G HA2 -0.193 3.767 3.960 0.001 0.000 0.215 192 G HA3 -0.193 3.767 3.960 0.001 0.000 0.215 192 G C 1.656 176.481 174.900 -0.124 0.000 1.174 192 G CA 1.433 46.513 45.100 -0.033 0.000 0.780 192 G HN 0.264 nan 8.290 nan 0.000 0.537 193 A N 0.056 122.809 122.820 -0.112 0.000 1.933 193 A HA 0.081 4.401 4.320 0.001 0.000 0.218 193 A C 2.605 180.097 177.584 -0.154 0.000 1.175 193 A CA 1.809 53.772 52.037 -0.124 0.000 0.628 193 A CB -0.597 18.336 19.000 -0.113 0.000 0.814 193 A HN 0.251 nan 8.150 nan 0.000 0.444 194 V N -0.192 119.607 119.914 -0.191 0.000 2.261 194 V HA -0.244 3.877 4.120 0.001 0.000 0.246 194 V C 3.084 178.914 176.094 -0.441 0.000 1.047 194 V CA 1.917 64.039 62.300 -0.295 0.000 1.015 194 V CB -1.310 30.311 31.823 -0.337 0.000 0.642 194 V HN 0.632 nan 8.190 nan 0.000 0.446 195 A N -0.261 122.361 122.820 -0.330 0.000 1.884 195 A HA -0.293 4.028 4.320 0.001 0.000 0.219 195 A C 2.170 179.607 177.584 -0.245 0.000 1.197 195 A CA 2.156 54.014 52.037 -0.297 0.000 0.637 195 A CB -0.605 18.415 19.000 0.034 0.000 0.827 195 A HN 0.542 nan 8.150 nan 0.000 0.450 196 E N -0.564 119.565 120.200 -0.118 0.000 2.110 196 E HA -0.144 4.207 4.350 0.001 0.000 0.193 196 E C 2.276 178.855 176.600 -0.036 0.000 0.988 196 E CA 1.903 58.305 56.400 0.002 0.000 0.804 196 E CB -0.775 28.962 29.700 0.061 0.000 0.745 196 E HN 0.867 nan 8.360 nan 0.000 0.458 197 T N -2.646 111.833 114.554 -0.125 0.000 3.043 197 T HA -0.005 4.345 4.350 0.001 0.000 0.263 197 T C 2.035 176.636 174.700 -0.166 0.000 1.094 197 T CA 0.555 62.589 62.100 -0.110 0.000 1.127 197 T CB -0.254 68.550 68.868 -0.106 0.000 0.905 197 T HN 0.075 nan 8.240 nan 0.000 0.490 198 C N 0.203 119.292 119.300 -0.351 0.000 3.228 198 C HA 0.503 4.964 4.460 0.001 0.000 0.290 198 C C 2.156 177.003 174.990 -0.237 0.000 1.301 198 C CA -0.902 57.880 59.018 -0.393 0.000 1.703 198 C CB -1.213 26.088 27.740 -0.731 0.000 2.141 198 C HN 0.520 nan 8.230 nan 0.000 0.656 199 I N 2.888 123.351 120.570 -0.178 0.000 2.423 199 I HA -0.152 4.019 4.170 0.001 0.000 0.254 199 I C 1.867 178.010 176.117 0.044 0.000 1.151 199 I CA 1.656 62.998 61.300 0.069 0.000 1.421 199 I CB -0.338 37.678 38.000 0.027 0.000 1.079 199 I HN 0.255 nan 8.210 nan 0.000 0.431 200 N N 0.899 119.598 118.700 -0.002 0.000 2.289 200 N HA -0.081 4.659 4.740 0.001 0.000 0.184 200 N C 1.875 177.401 175.510 0.027 0.000 1.016 200 N CA 1.290 54.339 53.050 -0.002 0.000 0.872 200 N CB -0.446 38.037 38.487 -0.007 0.000 0.973 200 N HN 0.518 nan 8.380 nan 0.000 0.433 201 A N 0.462 123.310 122.820 0.047 0.000 1.930 201 A HA -0.068 4.252 4.320 0.001 0.000 0.217 201 A C 2.153 179.777 177.584 0.067 0.000 1.175 201 A CA 0.863 52.924 52.037 0.040 0.000 0.627 201 A CB -0.606 18.407 19.000 0.022 0.000 0.815 201 A HN 0.241 nan 8.150 nan 0.000 0.443 202 L N -0.191 121.107 121.223 0.126 0.000 2.027 202 L HA -0.069 4.272 4.340 0.001 0.000 0.206 202 L C 2.273 179.242 176.870 0.166 0.000 1.074 202 L CA 1.690 56.588 54.840 0.096 0.000 0.745 202 L CB -0.543 41.529 42.059 0.022 0.000 0.898 202 L HN 0.395 nan 8.230 nan 0.000 0.433 203 L N -0.659 120.631 121.223 0.113 0.000 2.056 203 L HA -0.131 4.210 4.340 0.001 0.000 0.207 203 L C 2.663 179.614 176.870 0.134 0.000 1.078 203 L CA 1.074 56.007 54.840 0.155 0.000 0.749 203 L CB -0.987 41.083 42.059 0.018 0.000 0.901 203 L HN 0.351 nan 8.230 nan 0.000 0.433 204 A N 0.287 123.149 122.820 0.071 0.000 1.978 204 A HA -0.179 4.142 4.320 0.001 0.000 0.220 204 A C 2.268 179.864 177.584 0.019 0.000 1.170 204 A CA 1.319 53.377 52.037 0.035 0.000 0.636 204 A CB -0.735 18.273 19.000 0.013 0.000 0.810 204 A HN 0.377 nan 8.150 nan 0.000 0.448 205 L N -1.752 119.492 121.223 0.035 0.000 2.089 205 L HA -0.241 4.100 4.340 0.001 0.000 0.213 205 L C 2.208 179.027 176.870 -0.085 0.000 1.079 205 L CA 1.212 56.042 54.840 -0.017 0.000 0.758 205 L CB -0.405 41.670 42.059 0.026 0.000 0.891 205 L HN 0.352 nan 8.230 nan 0.000 0.433 206 L N -1.775 119.420 121.223 -0.047 0.000 2.537 206 L HA 0.185 4.526 4.340 0.001 0.000 0.224 206 L C 2.480 179.333 176.870 -0.027 0.000 1.065 206 L CA 1.102 55.883 54.840 -0.099 0.000 0.860 206 L CB -0.592 41.378 42.059 -0.149 0.000 1.086 206 L HN 0.008 nan 8.230 nan 0.000 0.482 207 A N -0.095 122.741 122.820 0.027 0.000 1.933 207 A HA -0.153 4.168 4.320 0.001 0.000 0.218 207 A C 2.190 179.775 177.584 0.002 0.000 1.175 207 A CA 1.457 53.516 52.037 0.037 0.000 0.628 207 A CB -0.330 18.703 19.000 0.055 0.000 0.814 207 A HN 0.347 nan 8.150 nan 0.000 0.444 208 R N -0.351 120.140 120.500 -0.015 0.000 2.359 208 R HA 0.088 4.429 4.340 0.001 0.000 0.231 208 R C -0.483 175.790 176.300 -0.046 0.000 0.913 208 R CA -0.115 55.970 56.100 -0.025 0.000 1.075 208 R CB 0.146 30.433 30.300 -0.021 0.000 1.087 208 R HN 0.433 nan 8.270 nan 0.000 0.515 209 D N 0.082 120.443 120.400 -0.065 0.000 2.264 209 D HA 0.168 4.808 4.640 0.001 0.000 0.250 209 D C 0.078 176.326 176.300 -0.087 0.000 1.113 209 D CA -0.013 53.934 54.000 -0.088 0.000 0.871 209 D CB 1.694 42.416 40.800 -0.129 0.000 1.167 209 D HN 0.123 nan 8.370 nan 0.000 0.447 210 A N 2.565 125.336 122.820 -0.082 0.000 2.390 210 A HA 0.054 4.375 4.320 0.001 0.000 0.232 210 A C 1.488 179.019 177.584 -0.088 0.000 1.233 210 A CA 0.403 52.395 52.037 -0.075 0.000 0.907 210 A CB 0.073 19.038 19.000 -0.057 0.000 0.967 210 A HN 0.620 nan 8.150 nan 0.000 0.512 211 T N -1.611 112.882 114.554 -0.101 0.000 3.015 211 T HA 0.324 4.675 4.350 0.001 0.000 0.250 211 T C 0.860 175.481 174.700 -0.131 0.000 1.057 211 T CA 0.355 62.394 62.100 -0.102 0.000 1.066 211 T CB -0.678 68.137 68.868 -0.088 0.000 0.959 211 T HN 0.496 nan 8.240 nan 0.000 0.488 212 I N -0.535 119.936 120.570 -0.163 0.000 2.834 212 I HA 0.427 4.598 4.170 0.001 0.000 0.305 212 I C -0.081 175.853 176.117 -0.306 0.000 1.008 212 I CA -1.311 59.852 61.300 -0.228 0.000 1.273 212 I CB 0.556 38.411 38.000 -0.241 0.000 1.432 212 I HN -0.149 nan 8.210 nan 0.000 0.557 213 Q N 2.903 122.407 119.800 -0.493 0.000 2.618 213 Q HA -0.060 4.281 4.340 0.001 0.000 0.344 213 Q C -1.719 174.011 176.000 -0.450 0.000 1.073 213 Q CA -0.405 55.034 55.803 -0.607 0.000 1.105 213 Q CB 0.263 28.252 28.738 -1.248 0.000 1.028 213 Q HN 0.508 nan 8.270 nan 0.000 0.397 214 P HA -0.235 nan 4.420 nan 0.000 0.217 214 P C 1.423 178.683 177.300 -0.067 0.000 1.151 214 P CA 1.226 64.253 63.100 -0.120 0.000 0.849 214 P CB -0.007 31.651 31.700 -0.070 0.000 0.787 215 M N -1.062 118.511 119.600 -0.046 0.000 2.108 215 M HA -0.220 4.260 4.480 0.001 0.000 0.261 215 M C 1.918 178.318 176.300 0.166 0.000 1.066 215 M CA 2.097 57.446 55.300 0.082 0.000 1.107 215 M CB -1.223 31.472 32.600 0.158 0.000 1.356 215 M HN 0.155 nan 8.290 nan 0.000 0.406 216 H N -0.469 118.493 119.070 -0.180 0.000 2.290 216 H HA -0.121 4.436 4.556 0.001 0.000 0.298 216 H C 2.313 177.606 175.328 -0.058 0.000 1.087 216 H CA 1.761 57.639 56.048 -0.284 0.000 1.291 216 H CB -0.289 28.901 29.762 -0.954 0.000 1.369 216 H HN 0.562 nan 8.280 nan 0.000 0.492 217 S N 1.193 116.910 115.700 0.028 0.000 2.382 217 S HA -0.143 4.328 4.470 0.001 0.000 0.228 217 S C 2.205 176.840 174.600 0.057 0.000 1.027 217 S CA 1.088 59.302 58.200 0.024 0.000 0.991 217 S CB -0.491 62.690 63.200 -0.032 0.000 0.823 217 S HN 0.236 nan 8.310 nan 0.000 0.469 218 L N 2.845 124.101 121.223 0.054 0.000 2.005 218 L HA 0.083 4.424 4.340 0.001 0.000 0.207 218 L C 2.300 179.220 176.870 0.082 0.000 1.072 218 L CA 1.922 56.796 54.840 0.057 0.000 0.744 218 L CB -0.836 41.247 42.059 0.041 0.000 0.895 218 L HN 0.571 nan 8.230 nan 0.000 0.433 219 I N -2.436 118.193 120.570 0.099 0.000 2.315 219 I HA -0.171 4.000 4.170 0.001 0.000 0.248 219 I C 2.257 178.449 176.117 0.126 0.000 1.117 219 I CA 1.688 63.028 61.300 0.067 0.000 1.404 219 I CB -1.511 36.480 38.000 -0.015 0.000 1.071 219 I HN 0.394 nan 8.210 nan 0.000 0.419 220 T N -1.752 112.928 114.554 0.211 0.000 2.821 220 T HA -0.114 4.237 4.350 0.001 0.000 0.267 220 T C 1.792 176.593 174.700 0.169 0.000 1.046 220 T CA 1.867 64.126 62.100 0.265 0.000 1.139 220 T CB -1.231 67.816 68.868 0.299 0.000 0.871 220 T HN 0.422 nan 8.240 nan 0.000 0.454 221 T N 2.636 117.262 114.554 0.120 0.000 2.674 221 T HA 0.096 4.447 4.350 0.001 0.000 0.265 221 T C 1.938 176.692 174.700 0.090 0.000 1.039 221 T CA 1.283 63.433 62.100 0.083 0.000 1.150 221 T CB -0.555 68.348 68.868 0.058 0.000 0.864 221 T HN 0.300 nan 8.240 nan 0.000 0.427 222 L N 0.014 121.298 121.223 0.102 0.000 2.042 222 L HA -0.178 4.162 4.340 0.001 0.000 0.210 222 L C 2.547 179.501 176.870 0.140 0.000 1.076 222 L CA 1.842 56.752 54.840 0.117 0.000 0.749 222 L CB -0.724 41.414 42.059 0.132 0.000 0.893 222 L HN 0.463 nan 8.230 nan 0.000 0.432 223 H N 0.056 119.115 119.070 -0.018 0.000 2.321 223 H HA -0.217 4.340 4.556 0.001 0.000 0.300 223 H C 2.444 177.689 175.328 -0.138 0.000 1.087 223 H CA 1.459 57.388 56.048 -0.198 0.000 1.319 223 H CB 0.208 29.906 29.762 -0.107 0.000 1.379 223 H HN 0.209 nan 8.280 nan 0.000 0.501 224 L N 0.689 121.959 121.223 0.078 0.000 2.043 224 L HA -0.226 4.115 4.340 0.001 0.000 0.212 224 L C 2.529 179.414 176.870 0.025 0.000 1.075 224 L CA 1.506 56.352 54.840 0.010 0.000 0.752 224 L CB -0.203 41.873 42.059 0.027 0.000 0.891 224 L HN 0.263 nan 8.230 nan 0.000 0.432 225 R N -0.460 120.071 120.500 0.052 0.000 2.120 225 R HA -0.152 4.189 4.340 0.001 0.000 0.234 225 R C 1.826 178.161 176.300 0.058 0.000 1.123 225 R CA 1.461 57.593 56.100 0.052 0.000 0.975 225 R CB -0.296 30.038 30.300 0.057 0.000 0.866 225 R HN 0.457 nan 8.270 nan 0.000 0.446 226 D N 0.284 120.731 120.400 0.078 0.000 2.149 226 D HA -0.107 4.534 4.640 0.001 0.000 0.201 226 D C 1.676 177.869 176.300 -0.180 0.000 0.972 226 D CA 0.953 54.987 54.000 0.057 0.000 0.835 226 D CB 0.039 41.005 40.800 0.278 0.000 0.966 226 D HN 0.113 nan 8.370 nan 0.000 0.476 227 E N 0.143 120.262 120.200 -0.135 0.000 2.274 227 E HA -0.053 4.297 4.350 0.001 0.000 0.194 227 E C 1.959 178.556 176.600 -0.005 0.000 0.996 227 E CA 0.477 56.793 56.400 -0.140 0.000 0.840 227 E CB -0.309 29.357 29.700 -0.056 0.000 0.772 227 E HN 0.256 nan 8.360 nan 0.000 0.491 228 T N 1.294 115.855 114.554 0.011 0.000 2.684 228 T HA -0.155 4.196 4.350 0.001 0.000 0.267 228 T C 1.965 176.714 174.700 0.081 0.000 1.036 228 T CA 1.671 63.797 62.100 0.043 0.000 1.148 228 T CB -0.166 68.725 68.868 0.039 0.000 0.863 228 T HN 0.294 nan 8.240 nan 0.000 0.436 229 A N 1.100 123.983 122.820 0.104 0.000 1.898 229 A HA -0.139 4.182 4.320 0.001 0.000 0.216 229 A C 1.943 179.687 177.584 0.266 0.000 1.181 229 A CA 1.558 53.698 52.037 0.172 0.000 0.620 229 A CB -0.948 18.179 19.000 0.212 0.000 0.819 229 A HN 0.716 nan 8.150 nan 0.000 0.442 230 H N -0.934 118.234 119.070 0.163 0.000 2.353 230 H HA -0.102 4.455 4.556 0.001 0.000 0.300 230 H C 2.452 177.867 175.328 0.145 0.000 1.090 230 H CA 0.308 56.466 56.048 0.183 0.000 1.327 230 H CB -0.149 29.776 29.762 0.271 0.000 1.383 230 H HN 0.545 nan 8.280 nan 0.000 0.508 231 G N 0.673 109.610 108.800 0.228 0.000 2.553 231 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 231 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 231 G C 1.867 176.823 174.900 0.094 0.000 1.195 231 G CA 1.373 46.543 45.100 0.117 0.000 0.779 231 G HN 0.342 nan 8.290 nan 0.000 0.577 232 S N 0.626 116.383 115.700 0.095 0.000 2.383 232 S HA -0.029 4.442 4.470 0.001 0.000 0.227 232 S C 2.276 176.921 174.600 0.076 0.000 1.026 232 S CA 0.994 59.237 58.200 0.071 0.000 0.981 232 S CB -0.207 63.033 63.200 0.066 0.000 0.818 232 S HN 0.365 nan 8.310 nan 0.000 0.472 233 I N 1.246 121.881 120.570 0.107 0.000 2.208 233 I HA -0.155 4.016 4.170 0.001 0.000 0.245 233 I C 2.238 178.407 176.117 0.087 0.000 1.097 233 I CA 0.919 62.272 61.300 0.087 0.000 1.363 233 I CB -0.410 37.642 38.000 0.086 0.000 1.051 233 I HN 0.135 nan 8.210 nan 0.000 0.413 234 V N 0.143 120.127 119.914 0.117 0.000 2.358 234 V HA -0.231 3.890 4.120 0.001 0.000 0.246 234 V C 2.431 178.545 176.094 0.033 0.000 1.047 234 V CA 1.517 63.873 62.300 0.094 0.000 1.035 234 V CB -0.321 31.559 31.823 0.096 0.000 0.658 234 V HN 0.235 nan 8.190 nan 0.000 0.452 235 V N -0.107 119.821 119.914 0.023 0.000 2.282 235 V HA -0.271 3.850 4.120 0.001 0.000 0.249 235 V C 2.621 178.718 176.094 0.004 0.000 1.057 235 V CA 2.078 64.377 62.300 -0.001 0.000 1.032 235 V CB -0.711 31.111 31.823 -0.001 0.000 0.645 235 V HN 0.552 nan 8.190 nan 0.000 0.447 236 E N 0.001 120.212 120.200 0.018 0.000 2.058 236 E HA -0.168 4.183 4.350 0.001 0.000 0.194 236 E C 2.318 178.928 176.600 0.017 0.000 0.997 236 E CA 1.390 57.800 56.400 0.017 0.000 0.801 236 E CB -0.651 29.061 29.700 0.019 0.000 0.746 236 E HN 0.495 nan 8.360 nan 0.000 0.450 237 V N 1.038 120.964 119.914 0.021 0.000 2.270 237 V HA -0.199 3.921 4.120 0.001 0.000 0.245 237 V C 2.594 178.692 176.094 0.008 0.000 1.043 237 V CA 1.360 63.672 62.300 0.021 0.000 1.014 237 V CB -0.485 31.363 31.823 0.042 0.000 0.645 237 V HN 0.056 nan 8.190 nan 0.000 0.447 238 V N 0.058 119.967 119.914 -0.010 0.000 2.407 238 V HA -0.256 3.865 4.120 0.001 0.000 0.248 238 V C 2.567 178.669 176.094 0.013 0.000 1.055 238 V CA 2.212 64.490 62.300 -0.036 0.000 1.049 238 V CB -0.858 30.918 31.823 -0.079 0.000 0.662 238 V HN 0.489 nan 8.190 nan 0.000 0.455 239 R N 0.226 120.735 120.500 0.016 0.000 2.094 239 R HA -0.208 4.132 4.340 0.001 0.000 0.239 239 R C 2.341 178.690 176.300 0.081 0.000 1.137 239 R CA 2.063 58.197 56.100 0.056 0.000 0.943 239 R CB -0.228 30.091 30.300 0.032 0.000 0.850 239 R HN 0.525 nan 8.270 nan 0.000 0.433 240 E N 0.766 120.994 120.200 0.048 0.000 2.077 240 E HA -0.176 4.175 4.350 0.001 0.000 0.193 240 E C 2.203 178.832 176.600 0.048 0.000 0.989 240 E CA 1.052 57.477 56.400 0.041 0.000 0.800 240 E CB -0.290 29.426 29.700 0.026 0.000 0.746 240 E HN 0.446 nan 8.360 nan 0.000 0.452 241 L N -0.230 121.021 121.223 0.046 0.000 2.056 241 L HA -0.164 4.177 4.340 0.001 0.000 0.207 241 L C 2.605 179.514 176.870 0.064 0.000 1.078 241 L CA 1.147 56.012 54.840 0.041 0.000 0.749 241 L CB -0.584 41.449 42.059 -0.045 0.000 0.901 241 L HN 0.088 nan 8.230 nan 0.000 0.433 242 Y N 1.157 121.427 120.300 -0.050 0.000 2.242 242 Y HA -0.189 4.362 4.550 0.001 0.000 0.291 242 Y C 2.529 178.421 175.900 -0.014 0.000 1.137 242 Y CA 1.003 59.081 58.100 -0.037 0.000 1.181 242 Y CB -0.245 38.189 38.460 -0.043 0.000 0.989 242 Y HN 0.090 nan 8.280 nan 0.000 0.527 243 A N 0.144 122.964 122.820 -0.001 0.000 2.076 243 A HA -0.164 4.157 4.320 0.001 0.000 0.220 243 A C 2.099 179.633 177.584 -0.084 0.000 1.160 243 A CA 1.749 53.748 52.037 -0.063 0.000 0.653 243 A CB -0.451 18.554 19.000 0.008 0.000 0.801 243 A HN 0.548 nan 8.150 nan 0.000 0.455 244 R N -1.841 118.627 120.500 -0.052 0.000 2.397 244 R HA 0.356 4.697 4.340 0.001 0.000 0.241 244 R C 0.095 176.374 176.300 -0.036 0.000 0.914 244 R CA -0.257 55.825 56.100 -0.030 0.000 1.071 244 R CB 0.157 30.464 30.300 0.012 0.000 1.116 244 R HN 0.439 nan 8.270 nan 0.000 0.524 245 M N 2.077 121.632 119.600 -0.076 0.000 2.242 245 M HA 0.069 4.550 4.480 0.001 0.000 0.344 245 M C 0.140 176.375 176.300 -0.108 0.000 1.140 245 M CA -0.431 54.833 55.300 -0.059 0.000 1.160 245 M CB 0.739 33.302 32.600 -0.060 0.000 1.491 245 M HN 0.081 nan 8.290 nan 0.000 0.459 246 N N 1.306 119.954 118.700 -0.086 0.000 2.354 246 N HA 0.016 4.757 4.740 0.001 0.000 0.246 246 N C 0.225 175.663 175.510 -0.120 0.000 1.285 246 N CA -0.216 52.766 53.050 -0.114 0.000 0.925 246 N CB 0.461 38.868 38.487 -0.133 0.000 1.174 246 N HN 0.500 nan 8.380 nan 0.000 0.478 247 E N -0.425 119.708 120.200 -0.111 0.000 2.268 247 E HA -0.211 4.140 4.350 0.001 0.000 0.195 247 E C 1.292 177.862 176.600 -0.049 0.000 0.995 247 E CA 0.806 57.158 56.400 -0.079 0.000 0.836 247 E CB -0.111 29.553 29.700 -0.061 0.000 0.763 247 E HN 0.741 nan 8.360 nan 0.000 0.491 248 Q N 0.576 120.308 119.800 -0.112 0.000 2.016 248 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 248 Q C 2.182 178.192 176.000 0.016 0.000 0.978 248 Q CA 1.361 57.084 55.803 -0.134 0.000 0.833 248 Q CB 0.089 28.555 28.738 -0.453 0.000 0.895 248 Q HN 0.314 nan 8.270 nan 0.000 0.427 249 Q N -0.074 119.700 119.800 -0.043 0.000 2.045 249 Q HA -0.215 4.126 4.340 0.001 0.000 0.206 249 Q C 2.156 178.293 176.000 0.229 0.000 0.991 249 Q CA 1.635 57.580 55.803 0.236 0.000 0.851 249 Q CB -0.175 28.661 28.738 0.164 0.000 0.911 249 Q HN 0.275 nan 8.270 nan 0.000 0.418 250 R N 0.306 120.866 120.500 0.101 0.000 2.103 250 R HA -0.157 4.184 4.340 0.001 0.000 0.242 250 R C 2.365 178.800 176.300 0.224 0.000 1.142 250 R CA 1.520 57.703 56.100 0.138 0.000 0.960 250 R CB -0.219 30.017 30.300 -0.107 0.000 0.858 250 R HN 0.218 nan 8.270 nan 0.000 0.439 251 R N -0.005 120.591 120.500 0.159 0.000 2.066 251 R HA -0.050 4.291 4.340 0.001 0.000 0.232 251 R C 2.416 178.819 176.300 0.171 0.000 1.131 251 R CA 1.266 57.457 56.100 0.150 0.000 0.955 251 R CB -0.432 29.941 30.300 0.122 0.000 0.851 251 R HN 0.215 nan 8.270 nan 0.000 0.432 252 A N 1.589 124.550 122.820 0.235 0.000 1.917 252 A HA -0.207 4.114 4.320 0.001 0.000 0.219 252 A C 2.169 179.849 177.584 0.159 0.000 1.182 252 A CA 1.365 53.528 52.037 0.210 0.000 0.633 252 A CB -0.640 18.531 19.000 0.285 0.000 0.819 252 A HN 0.346 nan 8.150 nan 0.000 0.448 253 L N -0.167 121.164 121.223 0.181 0.000 1.994 253 L HA -0.158 4.183 4.340 0.001 0.000 0.208 253 L C 2.418 179.319 176.870 0.051 0.000 1.071 253 L CA 1.897 56.809 54.840 0.119 0.000 0.745 253 L CB -0.308 41.845 42.059 0.155 0.000 0.892 253 L HN 0.221 nan 8.230 nan 0.000 0.431 254 V N 0.177 120.134 119.914 0.072 0.000 2.282 254 V HA -0.340 3.781 4.120 0.001 0.000 0.249 254 V C 2.680 178.781 176.094 0.013 0.000 1.057 254 V CA 2.307 64.621 62.300 0.023 0.000 1.032 254 V CB -0.903 30.956 31.823 0.060 0.000 0.645 254 V HN 0.471 nan 8.190 nan 0.000 0.447 255 R N -0.913 119.614 120.500 0.046 0.000 2.096 255 R HA -0.155 4.185 4.340 0.001 0.000 0.235 255 R C 2.335 178.653 176.300 0.029 0.000 1.127 255 R CA 1.797 57.920 56.100 0.037 0.000 0.968 255 R CB -0.726 29.610 30.300 0.060 0.000 0.861 255 R HN 0.482 nan 8.270 nan 0.000 0.440 256 C N 0.685 120.014 119.300 0.050 0.000 2.435 256 C HA -0.001 4.460 4.460 0.001 0.000 0.279 256 C C 2.608 177.554 174.990 -0.074 0.000 1.321 256 C CA 0.205 59.265 59.018 0.071 0.000 1.752 256 C CB -0.870 26.963 27.740 0.154 0.000 1.959 256 C HN 0.443 nan 8.230 nan 0.000 0.500 257 L N 1.537 122.701 121.223 -0.099 0.000 1.963 257 L HA -0.180 4.160 4.340 0.001 0.000 0.220 257 L C 0.025 176.752 176.870 -0.238 0.000 1.076 257 L CA 2.248 56.980 54.840 -0.181 0.000 0.772 257 L CB -1.950 40.015 42.059 -0.157 0.000 0.892 257 L HN 0.228 nan 8.230 nan 0.000 0.435 258 P HA -0.205 nan 4.420 nan 0.000 0.215 258 P C 1.698 178.864 177.300 -0.224 0.000 1.153 258 P CA 1.954 64.935 63.100 -0.198 0.000 0.853 258 P CB -0.303 31.320 31.700 -0.127 0.000 0.788 259 I N -2.991 117.465 120.570 -0.189 0.000 2.546 259 I HA -0.036 4.135 4.170 0.001 0.000 0.255 259 I C 2.288 178.122 176.117 -0.471 0.000 1.163 259 I CA 1.371 62.574 61.300 -0.163 0.000 1.457 259 I CB -1.279 36.754 38.000 0.055 0.000 1.092 259 I HN -0.204 nan 8.210 nan 0.000 0.434 260 A N 2.380 124.665 122.820 -0.892 0.000 1.898 260 A HA -0.038 4.283 4.320 0.001 0.000 0.216 260 A C 2.333 179.494 177.584 -0.704 0.000 1.181 260 A CA 1.401 52.532 52.037 -1.510 0.000 0.620 260 A CB -0.849 17.390 19.000 -1.267 0.000 0.819 260 A HN 0.483 nan 8.150 nan 0.000 0.442 261 L N -0.676 120.281 121.223 -0.444 0.000 2.017 261 L HA -0.228 4.112 4.340 0.001 0.000 0.208 261 L C 2.590 179.394 176.870 -0.111 0.000 1.073 261 L CA 1.880 56.553 54.840 -0.278 0.000 0.745 261 L CB -0.597 41.176 42.059 -0.478 0.000 0.894 261 L HN 0.429 nan 8.230 nan 0.000 0.432 262 E N -0.013 120.089 120.200 -0.163 0.000 2.051 262 E HA -0.235 4.116 4.350 0.001 0.000 0.192 262 E C 2.317 178.940 176.600 0.038 0.000 0.991 262 E CA 1.266 57.646 56.400 -0.033 0.000 0.799 262 E CB -0.267 29.403 29.700 -0.050 0.000 0.748 262 E HN 0.499 nan 8.360 nan 0.000 0.449 263 A N 0.804 123.634 122.820 0.017 0.000 1.933 263 A HA -0.200 4.120 4.320 0.001 0.000 0.218 263 A C 2.023 179.683 177.584 0.127 0.000 1.175 263 A CA 1.283 53.398 52.037 0.129 0.000 0.628 263 A CB -0.756 18.445 19.000 0.336 0.000 0.814 263 A HN 0.393 nan 8.150 nan 0.000 0.444 264 F N 1.001 120.930 119.950 -0.035 0.000 2.134 264 F HA -0.004 4.524 4.527 0.001 0.000 0.299 264 F C 2.282 178.122 175.800 0.066 0.000 1.097 264 F CA 1.374 59.381 58.000 0.012 0.000 1.264 264 F CB -0.312 38.669 39.000 -0.031 0.000 1.001 264 F HN 0.206 nan 8.300 nan 0.000 0.479 265 A N -0.308 122.503 122.820 -0.014 0.000 2.119 265 A HA -0.027 4.294 4.320 0.001 0.000 0.216 265 A C 1.084 178.614 177.584 -0.091 0.000 1.152 265 A CA 0.144 52.145 52.037 -0.060 0.000 0.708 265 A CB -0.860 18.367 19.000 0.378 0.000 0.805 265 A HN 0.509 nan 8.150 nan 0.000 0.460 266 E N 1.071 121.241 120.200 -0.050 0.000 2.414 266 E HA 0.043 4.394 4.350 0.001 0.000 0.263 266 E C -0.280 176.291 176.600 -0.048 0.000 1.000 266 E CA -0.149 56.240 56.400 -0.019 0.000 0.914 266 E CB 0.340 30.050 29.700 0.016 0.000 0.948 266 E HN 0.346 nan 8.360 nan 0.000 0.444 267 Q N 2.868 122.654 119.800 -0.024 0.000 2.304 267 Q HA 0.023 4.364 4.340 0.001 0.000 0.260 267 Q C -0.816 175.181 176.000 -0.006 0.000 0.965 267 Q CA -0.010 55.782 55.803 -0.020 0.000 0.898 267 Q CB 1.185 29.921 28.738 -0.004 0.000 1.196 267 Q HN 0.509 nan 8.270 nan 0.000 0.402 268 D N 3.883 124.278 120.400 -0.009 0.000 2.422 268 D HA 0.079 4.720 4.640 0.001 0.000 0.227 268 D C 0.850 177.157 176.300 0.012 0.000 1.190 268 D CA -0.061 53.939 54.000 -0.000 0.000 0.905 268 D CB 0.408 41.203 40.800 -0.009 0.000 1.034 268 D HN 0.502 nan 8.370 nan 0.000 0.507 269 L N 2.452 123.685 121.223 0.016 0.000 2.217 269 L HA -0.113 4.228 4.340 0.001 0.000 0.211 269 L C 2.343 179.219 176.870 0.009 0.000 1.107 269 L CA 0.657 55.510 54.840 0.021 0.000 0.783 269 L CB -0.442 41.629 42.059 0.019 0.000 0.919 269 L HN 0.340 nan 8.230 nan 0.000 0.442 270 S N 0.183 115.885 115.700 0.003 0.000 2.428 270 S HA -0.051 4.420 4.470 0.001 0.000 0.230 270 S C 2.104 176.702 174.600 -0.004 0.000 1.014 270 S CA 0.667 58.865 58.200 -0.003 0.000 0.957 270 S CB -0.104 63.094 63.200 -0.003 0.000 0.784 270 S HN 0.332 nan 8.310 nan 0.000 0.499 271 A N 1.973 124.793 122.820 -0.000 0.000 1.898 271 A HA 0.302 4.623 4.320 0.001 0.000 0.214 271 A C 2.252 179.841 177.584 0.009 0.000 1.183 271 A CA 0.901 52.937 52.037 -0.002 0.000 0.622 271 A CB -0.712 18.282 19.000 -0.009 0.000 0.824 271 A HN 0.508 nan 8.150 nan 0.000 0.444 272 L N -0.939 120.303 121.223 0.032 0.000 2.046 272 L HA -0.156 4.185 4.340 0.001 0.000 0.208 272 L C 2.537 179.406 176.870 -0.003 0.000 1.077 272 L CA 1.074 55.960 54.840 0.077 0.000 0.747 272 L CB -0.494 41.669 42.059 0.173 0.000 0.896 272 L HN 0.447 nan 8.230 nan 0.000 0.432 273 L N -0.244 120.961 121.223 -0.030 0.000 2.046 273 L HA -0.205 4.136 4.340 0.001 0.000 0.208 273 L C 2.317 179.158 176.870 -0.048 0.000 1.077 273 L CA 1.511 56.313 54.840 -0.064 0.000 0.747 273 L CB -0.469 41.560 42.059 -0.050 0.000 0.896 273 L HN 0.103 nan 8.230 nan 0.000 0.432 274 L N -0.316 120.892 121.223 -0.026 0.000 2.012 274 L HA -0.219 4.122 4.340 0.001 0.000 0.210 274 L C 2.490 179.352 176.870 -0.014 0.000 1.073 274 L CA 2.037 56.866 54.840 -0.018 0.000 0.748 274 L CB -0.723 41.329 42.059 -0.012 0.000 0.891 274 L HN 0.410 nan 8.230 nan 0.000 0.431 275 E N -0.539 119.657 120.200 -0.006 0.000 2.077 275 E HA -0.215 4.136 4.350 0.001 0.000 0.193 275 E C 2.139 178.740 176.600 0.003 0.000 0.989 275 E CA 1.709 58.116 56.400 0.011 0.000 0.800 275 E CB -0.355 29.368 29.700 0.038 0.000 0.746 275 E HN 0.563 nan 8.360 nan 0.000 0.452 276 L N 0.109 121.305 121.223 -0.044 0.000 2.093 276 L HA -0.110 4.231 4.340 0.001 0.000 0.208 276 L C 2.118 178.961 176.870 -0.045 0.000 1.085 276 L CA 1.338 56.132 54.840 -0.076 0.000 0.755 276 L CB -0.403 41.529 42.059 -0.211 0.000 0.904 276 L HN 0.204 nan 8.230 nan 0.000 0.435 277 N N -0.194 118.480 118.700 -0.044 0.000 2.223 277 N HA -0.159 4.582 4.740 0.001 0.000 0.185 277 N C 1.902 177.406 175.510 -0.011 0.000 1.016 277 N CA 0.917 53.950 53.050 -0.028 0.000 0.863 277 N CB -0.107 38.364 38.487 -0.027 0.000 0.983 277 N HN 0.316 nan 8.380 nan 0.000 0.429 278 A N 1.008 123.826 122.820 -0.003 0.000 1.930 278 A HA 0.091 4.411 4.320 0.001 0.000 0.217 278 A C 2.086 179.680 177.584 0.018 0.000 1.175 278 A CA 1.422 53.465 52.037 0.010 0.000 0.627 278 A CB -0.413 18.596 19.000 0.015 0.000 0.815 278 A HN 0.320 nan 8.150 nan 0.000 0.443 279 A N -1.385 121.446 122.820 0.017 0.000 2.259 279 A HA 0.422 4.743 4.320 0.001 0.000 0.208 279 A C 1.653 179.230 177.584 -0.012 0.000 1.201 279 A CA 1.017 53.061 52.037 0.011 0.000 0.824 279 A CB -1.154 17.859 19.000 0.022 0.000 0.838 279 A HN 1.841 nan 8.150 nan 0.000 0.485 280 G N 0.002 108.798 108.800 -0.007 0.000 2.225 280 G HA2 -0.228 3.733 3.960 0.001 0.000 0.267 280 G HA3 -0.228 3.733 3.960 0.001 0.000 0.267 280 G C 0.110 174.996 174.900 -0.024 0.000 1.024 280 G CA 0.279 45.373 45.100 -0.011 0.000 0.784 280 G HN 0.457 nan 8.290 nan 0.000 0.507 281 I N 0.168 120.721 120.570 -0.029 0.000 2.648 281 I HA 0.144 4.315 4.170 0.001 0.000 0.284 281 I C 0.944 177.041 176.117 -0.034 0.000 1.153 281 I CA -0.067 61.214 61.300 -0.032 0.000 1.426 281 I CB 0.383 38.377 38.000 -0.009 0.000 1.381 281 I HN 0.102 nan 8.210 nan 0.000 0.571 282 R N 4.020 124.504 120.500 -0.027 0.000 2.298 282 R HA 0.423 4.764 4.340 0.001 0.000 0.310 282 R C 0.861 177.148 176.300 -0.020 0.000 1.068 282 R CA -0.027 56.062 56.100 -0.019 0.000 0.957 282 R CB 0.011 30.306 30.300 -0.009 0.000 1.003 282 R HN 0.939 nan 8.270 nan 0.000 0.454 283 G N 1.464 110.248 108.800 -0.027 0.000 2.212 283 G HA2 -0.269 3.691 3.960 0.001 0.000 0.255 283 G HA3 -0.269 3.691 3.960 0.001 0.000 0.255 283 G C 0.891 175.741 174.900 -0.082 0.000 1.062 283 G CA 0.230 45.309 45.100 -0.033 0.000 0.815 283 G HN 0.749 nan 8.290 nan 0.000 0.497 284 A N 0.357 123.121 122.820 -0.095 0.000 1.883 284 A HA 0.062 4.383 4.320 0.001 0.000 0.217 284 A C 2.232 179.729 177.584 -0.146 0.000 1.186 284 A CA 2.299 54.246 52.037 -0.149 0.000 0.624 284 A CB -0.407 18.520 19.000 -0.122 0.000 0.822 284 A HN 1.285 nan 8.150 nan 0.000 0.444 285 E N 0.437 120.583 120.200 -0.091 0.000 2.114 285 E HA -0.274 4.077 4.350 0.001 0.000 0.199 285 E C 1.772 178.329 176.600 -0.071 0.000 1.008 285 E CA 1.817 58.176 56.400 -0.068 0.000 0.810 285 E CB -0.546 29.130 29.700 -0.041 0.000 0.739 285 E HN 0.798 nan 8.360 nan 0.000 0.456 286 E N 0.422 120.578 120.200 -0.073 0.000 2.051 286 E HA -0.106 4.245 4.350 0.001 0.000 0.189 286 E C 2.112 178.640 176.600 -0.121 0.000 0.979 286 E CA 0.956 57.327 56.400 -0.049 0.000 0.803 286 E CB -0.101 29.600 29.700 0.002 0.000 0.761 286 E HN 0.354 nan 8.360 nan 0.000 0.451 287 I N 0.708 121.092 120.570 -0.310 0.000 2.151 287 I HA -0.320 3.851 4.170 0.001 0.000 0.243 287 I C 2.384 178.329 176.117 -0.286 0.000 1.080 287 I CA 1.053 61.985 61.300 -0.613 0.000 1.339 287 I CB -0.283 37.307 38.000 -0.684 0.000 1.039 287 I HN 0.069 nan 8.210 nan 0.000 0.409 288 V N 0.844 120.639 119.914 -0.199 0.000 2.453 288 V HA -0.144 3.977 4.120 0.001 0.000 0.247 288 V C 2.595 178.669 176.094 -0.034 0.000 1.048 288 V CA 1.972 64.216 62.300 -0.093 0.000 1.049 288 V CB -1.380 30.390 31.823 -0.088 0.000 0.672 288 V HN 0.581 nan 8.190 nan 0.000 0.457 289 G N 0.087 108.867 108.800 -0.033 0.000 2.440 289 G HA2 -0.277 3.683 3.960 0.001 0.000 0.218 289 G HA3 -0.277 3.683 3.960 0.001 0.000 0.218 289 G C 1.212 176.127 174.900 0.026 0.000 1.154 289 G CA 1.199 46.299 45.100 -0.000 0.000 0.767 289 G HN 0.510 nan 8.290 nan 0.000 0.552 290 D N 0.041 120.468 120.400 0.045 0.000 2.117 290 D HA -0.071 4.569 4.640 0.001 0.000 0.198 290 D C 2.372 178.725 176.300 0.088 0.000 0.982 290 D CA 0.417 54.475 54.000 0.096 0.000 0.828 290 D CB -0.399 40.528 40.800 0.211 0.000 0.967 290 D HN 0.231 nan 8.370 nan 0.000 0.464 291 L N 1.033 122.302 121.223 0.076 0.000 2.046 291 L HA -0.098 4.242 4.340 0.001 0.000 0.208 291 L C 2.221 179.124 176.870 0.055 0.000 1.077 291 L CA 1.595 56.483 54.840 0.080 0.000 0.747 291 L CB -0.339 41.777 42.059 0.096 0.000 0.896 291 L HN -0.134 nan 8.230 nan 0.000 0.432 292 R N -1.380 119.144 120.500 0.040 0.000 2.152 292 R HA -0.091 4.250 4.340 0.001 0.000 0.232 292 R C 1.855 178.173 176.300 0.031 0.000 1.117 292 R CA 1.306 57.424 56.100 0.031 0.000 0.981 292 R CB -0.059 30.254 30.300 0.021 0.000 0.870 292 R HN 0.369 nan 8.270 nan 0.000 0.451 293 S N -0.457 115.265 115.700 0.036 0.000 2.558 293 S HA 0.048 4.519 4.470 0.001 0.000 0.217 293 S C 0.109 174.730 174.600 0.036 0.000 0.975 293 S CA 0.242 58.463 58.200 0.034 0.000 0.912 293 S CB 0.610 63.832 63.200 0.037 0.000 0.776 293 S HN 0.285 nan 8.310 nan 0.000 0.526 294 T N 2.488 117.066 114.554 0.041 0.000 2.928 294 T HA 0.591 4.942 4.350 0.001 0.000 0.284 294 T C 0.116 174.835 174.700 0.032 0.000 1.008 294 T CA -0.641 61.483 62.100 0.039 0.000 1.057 294 T CB 1.427 70.325 68.868 0.050 0.000 1.018 294 T HN 0.191 nan 8.240 nan 0.000 0.493 295 A N 1.168 124.004 122.820 0.028 0.000 2.492 295 A HA 0.519 4.840 4.320 0.001 0.000 0.254 295 A C 1.542 179.141 177.584 0.024 0.000 1.091 295 A CA 0.216 52.268 52.037 0.024 0.000 0.768 295 A CB -1.050 17.962 19.000 0.021 0.000 1.028 295 A HN 1.657 nan 8.150 nan 0.000 0.498 296 G N 1.694 110.510 108.800 0.026 0.000 2.155 296 G HA2 -0.174 3.786 3.960 0.001 0.000 0.257 296 G HA3 -0.174 3.786 3.960 0.001 0.000 0.257 296 G C 1.215 176.128 174.900 0.021 0.000 0.983 296 G CA 0.957 46.072 45.100 0.025 0.000 0.676 296 G HN 1.820 nan 8.290 nan 0.000 0.528 297 G N 0.001 108.816 108.800 0.026 0.000 2.432 297 G HA2 0.076 4.036 3.960 0.001 0.000 0.219 297 G HA3 0.076 4.036 3.960 0.001 0.000 0.219 297 G C 1.691 176.606 174.900 0.025 0.000 1.135 297 G CA 2.060 47.177 45.100 0.029 0.000 0.767 297 G HN 1.493 nan 8.290 nan 0.000 0.550 298 T N -2.500 112.069 114.554 0.025 0.000 3.144 298 T HA 0.314 4.665 4.350 0.001 0.000 0.249 298 T C 0.809 175.520 174.700 0.019 0.000 1.089 298 T CA -0.386 61.727 62.100 0.022 0.000 0.989 298 T CB 0.196 69.079 68.868 0.025 0.000 0.992 298 T HN 0.194 nan 8.240 nan 0.000 0.540 299 R N 0.277 120.787 120.500 0.016 0.000 2.393 299 R HA 0.580 4.921 4.340 0.001 0.000 0.315 299 R C 0.360 176.648 176.300 -0.019 0.000 0.952 299 R CA -0.804 55.303 56.100 0.013 0.000 0.842 299 R CB 1.240 31.566 30.300 0.044 0.000 1.163 299 R HN 0.164 nan 8.270 nan 0.000 0.450 300 L N 4.548 125.742 121.223 -0.048 0.000 2.269 300 L HA 0.335 4.675 4.340 0.001 0.000 0.200 300 L C -0.419 176.392 176.870 -0.098 0.000 1.069 300 L CA 1.228 56.028 54.840 -0.067 0.000 0.804 300 L CB 0.695 42.705 42.059 -0.082 0.000 0.987 300 L HN 0.356 nan 8.230 nan 0.000 0.468 301 V N 1.438 121.261 119.914 -0.151 0.000 2.364 301 V HA 0.285 4.406 4.120 0.001 0.000 0.272 301 V C 1.014 176.909 176.094 -0.333 0.000 1.036 301 V CA -0.218 61.954 62.300 -0.214 0.000 0.880 301 V CB 1.056 32.739 31.823 -0.234 0.000 0.991 301 V HN 0.312 nan 8.190 nan 0.000 0.460 302 R N 1.558 121.870 120.500 -0.313 0.000 2.156 302 R HA 0.096 4.437 4.340 0.001 0.000 0.207 302 R C 0.542 176.527 176.300 -0.524 0.000 1.040 302 R CA 0.213 56.120 56.100 -0.322 0.000 1.013 302 R CB 0.195 30.407 30.300 -0.147 0.000 0.931 302 R HN 0.696 nan 8.270 nan 0.000 0.465 303 D N -0.279 119.835 120.400 -0.476 0.000 2.280 303 D HA 0.042 4.683 4.640 0.001 0.000 0.243 303 D C -0.584 175.432 176.300 -0.473 0.000 1.129 303 D CA -0.213 53.585 54.000 -0.338 0.000 0.848 303 D CB 0.652 41.359 40.800 -0.154 0.000 1.107 303 D HN -0.021 nan 8.370 nan 0.000 0.471 304 F N 1.250 121.213 119.950 0.021 0.000 2.698 304 F HA 0.076 4.604 4.527 0.001 0.000 0.304 304 F C 2.265 178.046 175.800 -0.032 0.000 1.108 304 F CA -0.342 57.655 58.000 -0.004 0.000 1.263 304 F CB -0.043 38.950 39.000 -0.012 0.000 1.013 304 F HN 0.313 nan 8.300 nan 0.000 0.532 305 S N -0.583 115.175 115.700 0.096 0.000 2.440 305 S HA -0.158 4.313 4.470 0.001 0.000 0.238 305 S C 2.337 176.954 174.600 0.027 0.000 1.010 305 S CA 1.246 59.477 58.200 0.052 0.000 0.972 305 S CB -0.921 62.293 63.200 0.024 0.000 0.774 305 S HN 0.431 nan 8.310 nan 0.000 0.501 306 G N 1.511 110.321 108.800 0.017 0.000 2.404 306 G HA2 0.138 4.098 3.960 0.001 0.000 0.215 306 G HA3 0.138 4.098 3.960 0.001 0.000 0.215 306 G C 1.613 176.495 174.900 -0.030 0.000 1.174 306 G CA 0.604 45.696 45.100 -0.014 0.000 0.780 306 G HN 0.746 nan 8.290 nan 0.000 0.537 307 A N 0.706 123.509 122.820 -0.028 0.000 1.968 307 A HA 0.124 4.445 4.320 0.001 0.000 0.217 307 A C 2.254 179.804 177.584 -0.056 0.000 1.169 307 A CA 1.789 53.786 52.037 -0.067 0.000 0.638 307 A CB -0.355 18.588 19.000 -0.095 0.000 0.812 307 A HN 0.330 nan 8.150 nan 0.000 0.446 308 R N 0.709 121.198 120.500 -0.017 0.000 2.113 308 R HA -0.170 4.170 4.340 0.001 0.000 0.244 308 R C 1.707 177.989 176.300 -0.029 0.000 1.142 308 R CA 2.230 58.319 56.100 -0.018 0.000 0.953 308 R CB -0.303 30.005 30.300 0.013 0.000 0.860 308 R HN 0.342 nan 8.270 nan 0.000 0.438 309 K N 0.055 120.442 120.400 -0.022 0.000 2.288 309 K HA -0.100 4.221 4.320 0.001 0.000 0.201 309 K C 2.000 178.579 176.600 -0.035 0.000 1.048 309 K CA 1.396 57.670 56.287 -0.022 0.000 0.956 309 K CB -0.220 32.274 32.500 -0.011 0.000 0.746 309 K HN 0.430 nan 8.250 nan 0.000 0.461 310 M N 0.577 120.146 119.600 -0.052 0.000 2.193 310 M HA -0.107 4.374 4.480 0.001 0.000 0.265 310 M C 1.820 178.062 176.300 -0.096 0.000 1.071 310 M CA 1.136 56.393 55.300 -0.072 0.000 1.140 310 M CB 0.119 32.666 32.600 -0.088 0.000 1.369 310 M HN -0.176 nan 8.290 nan 0.000 0.423 311 V N 1.217 121.071 119.914 -0.101 0.000 2.343 311 V HA -0.264 3.857 4.120 0.001 0.000 0.247 311 V C 2.036 178.080 176.094 -0.083 0.000 1.051 311 V CA 2.194 64.426 62.300 -0.113 0.000 1.036 311 V CB -0.966 30.794 31.823 -0.105 0.000 0.654 311 V HN 0.541 nan 8.190 nan 0.000 0.451 312 E N -0.308 119.859 120.200 -0.056 0.000 2.049 312 E HA -0.284 4.067 4.350 0.001 0.000 0.198 312 E C 2.361 178.941 176.600 -0.033 0.000 1.007 312 E CA 1.561 57.939 56.400 -0.036 0.000 0.809 312 E CB -0.204 29.482 29.700 -0.024 0.000 0.749 312 E HN 0.530 nan 8.360 nan 0.000 0.450 313 Q N -0.227 119.551 119.800 -0.037 0.000 2.297 313 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 313 Q C 1.680 177.665 176.000 -0.025 0.000 0.962 313 Q CA 0.707 56.495 55.803 -0.025 0.000 0.879 313 Q CB 0.165 28.891 28.738 -0.021 0.000 0.947 313 Q HN 0.218 nan 8.270 nan 0.000 0.462 314 L N -0.709 120.475 121.223 -0.064 0.000 2.591 314 L HA 0.177 4.518 4.340 0.001 0.000 0.228 314 L C 1.021 177.880 176.870 -0.017 0.000 1.133 314 L CA 0.648 55.443 54.840 -0.074 0.000 0.880 314 L CB -0.697 41.188 42.059 -0.291 0.000 1.033 314 L HN 0.215 nan 8.230 nan 0.000 0.450 315 G N 0.556 109.346 108.800 -0.017 0.000 2.314 315 G HA2 -0.289 3.672 3.960 0.001 0.000 0.292 315 G HA3 -0.289 3.672 3.960 0.001 0.000 0.292 315 G C 0.511 175.411 174.900 0.001 0.000 1.059 315 G CA 0.435 45.537 45.100 0.004 0.000 0.982 315 G HN 0.384 nan 8.290 nan 0.000 0.505 316 L N -0.624 120.577 121.223 -0.037 0.000 3.202 316 L HA 0.241 4.581 4.340 0.001 0.000 0.278 316 L C 1.501 178.346 176.870 -0.042 0.000 1.268 316 L CA -0.227 54.588 54.840 -0.040 0.000 1.034 316 L CB 0.473 42.472 42.059 -0.100 0.000 1.407 316 L HN 0.138 nan 8.230 nan 0.000 0.581 317 D N 0.355 120.737 120.400 -0.031 0.000 2.254 317 D HA -0.206 4.435 4.640 0.001 0.000 0.201 317 D C 0.242 176.524 176.300 -0.030 0.000 0.998 317 D CA 1.269 55.251 54.000 -0.030 0.000 0.885 317 D CB -0.040 40.749 40.800 -0.019 0.000 0.915 317 D HN 0.342 nan 8.370 nan 0.000 0.460 318 D N 1.206 121.592 120.400 -0.023 0.000 2.489 318 D HA 0.267 4.907 4.640 0.001 0.000 0.237 318 D C 0.707 176.987 176.300 -0.033 0.000 1.212 318 D CA 0.022 54.009 54.000 -0.022 0.000 1.058 318 D CB -0.260 40.534 40.800 -0.010 0.000 1.098 318 D HN 0.154 nan 8.370 nan 0.000 0.509 319 A N 0.000 122.792 122.820 -0.046 0.000 2.254 319 A HA 0.000 4.321 4.320 0.001 0.000 0.244 319 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 319 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 319 A HN 0.000 nan 8.150 nan 0.000 0.486