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_A 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 DDAVD 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 -0.006 0.000 0.993 7 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 7 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 8 L N 0.480 121.732 121.223 0.049 0.000 2.499 8 L HA 0.562 4.897 4.340 -0.008 0.000 0.273 8 L C 0.576 177.458 176.870 0.020 0.000 1.195 8 L CA 0.054 54.916 54.840 0.038 0.000 0.882 8 L CB 0.304 42.364 42.059 0.002 0.000 1.133 8 L HN 0.365 nan 8.230 nan 0.000 0.483 9 A N 3.632 126.492 122.820 0.068 0.000 2.366 9 A HA 0.595 4.910 4.320 -0.008 0.000 0.249 9 A C 0.599 178.193 177.584 0.017 0.000 1.084 9 A CA 0.167 52.236 52.037 0.054 0.000 0.794 9 A CB 0.419 19.457 19.000 0.064 0.000 1.034 9 A HN 0.946 nan 8.150 nan 0.000 0.491 10 T N -1.645 112.922 114.554 0.023 0.000 2.906 10 T HA 0.739 5.084 4.350 -0.008 0.000 0.295 10 T C -0.380 174.375 174.700 0.091 0.000 1.075 10 T CA -0.312 61.826 62.100 0.063 0.000 1.005 10 T CB 1.792 70.686 68.868 0.043 0.000 1.136 10 T HN 1.004 nan 8.240 nan 0.000 0.498 11 T N 0.666 115.282 114.554 0.104 0.000 2.883 11 T HA 0.532 4.878 4.350 -0.008 0.000 0.301 11 T C -0.549 174.092 174.700 -0.099 0.000 1.158 11 T CA -0.870 61.167 62.100 -0.105 0.000 1.007 11 T CB 1.243 69.984 68.868 -0.211 0.000 1.186 11 T HN 0.877 nan 8.240 nan 0.000 0.499 12 W N 2.190 123.326 121.300 -0.274 0.000 3.316 12 W HA 0.440 5.096 4.660 -0.008 0.000 0.327 12 W C 1.124 177.566 176.519 -0.128 0.000 1.232 12 W CA 0.090 57.222 57.345 -0.355 0.000 1.805 12 W CB -0.908 28.215 29.460 -0.562 0.000 1.090 12 W HN 0.746 nan 8.180 nan 0.000 0.654 13 A N 1.747 124.481 122.820 -0.143 0.000 2.070 13 A HA 0.100 4.416 4.320 -0.008 0.000 0.220 13 A C 2.155 179.786 177.584 0.078 0.000 1.159 13 A CA 2.008 54.016 52.037 -0.048 0.000 0.656 13 A CB -0.620 18.258 19.000 -0.203 0.000 0.800 13 A HN 0.280 nan 8.150 nan 0.000 0.453 14 A N 0.058 122.914 122.820 0.060 0.000 2.345 14 A HA 0.172 4.487 4.320 -0.008 0.000 0.225 14 A C 1.876 179.502 177.584 0.071 0.000 1.243 14 A CA 0.463 52.531 52.037 0.052 0.000 0.875 14 A CB -0.411 18.604 19.000 0.025 0.000 0.929 14 A HN 0.681 nan 8.150 nan 0.000 0.502 15 R N -0.309 120.265 120.500 0.124 0.000 2.105 15 R HA 0.170 4.505 4.340 -0.008 0.000 0.239 15 R C 1.360 177.711 176.300 0.085 0.000 1.135 15 R CA 0.771 56.942 56.100 0.118 0.000 0.967 15 R CB -1.133 29.264 30.300 0.160 0.000 0.861 15 R HN 0.751 nan 8.270 nan 0.000 0.442 16 G N 1.014 109.870 108.800 0.094 0.000 2.641 16 G HA2 -0.235 3.721 3.960 -0.008 0.000 0.254 16 G HA3 -0.235 3.721 3.960 -0.008 0.000 0.254 16 G C -0.551 174.454 174.900 0.176 0.000 1.315 16 G CA 0.357 45.431 45.100 -0.044 0.000 0.907 16 G HN 0.704 nan 8.290 nan 0.000 0.572 17 W N -2.308 118.997 121.300 0.008 0.000 3.059 17 W HA 0.723 5.379 4.660 -0.007 0.000 0.329 17 W C -0.304 176.214 176.519 -0.001 0.000 1.246 17 W CA -0.707 56.637 57.345 -0.001 0.000 1.190 17 W CB 0.445 29.901 29.460 -0.008 0.000 1.423 17 W HN 1.366 nan 8.180 nan 0.000 0.571 18 V N -1.670 118.407 119.914 0.271 0.000 3.113 18 V HA 0.600 4.715 4.120 -0.008 0.000 0.316 18 V C -0.181 176.058 176.094 0.241 0.000 1.125 18 V CA -1.478 60.931 62.300 0.183 0.000 1.026 18 V CB 1.644 33.516 31.823 0.082 0.000 1.080 18 V HN 0.710 nan 8.190 nan 0.000 0.444 19 E N 1.787 122.085 120.200 0.163 0.000 2.415 19 E HA 0.250 4.595 4.350 -0.008 0.000 0.260 19 E C -0.583 176.061 176.600 0.073 0.000 1.016 19 E CA 0.253 56.722 56.400 0.115 0.000 0.924 19 E CB 0.361 30.107 29.700 0.077 0.000 0.961 19 E HN 0.614 nan 8.360 nan 0.000 0.459 20 E N 2.664 122.894 120.200 0.049 0.000 2.317 20 E HA 0.175 4.520 4.350 -0.008 0.000 0.270 20 E C -0.792 175.812 176.600 0.007 0.000 0.885 20 E CA -0.749 55.666 56.400 0.025 0.000 0.760 20 E CB 1.657 31.370 29.700 0.021 0.000 1.227 20 E HN 0.417 nan 8.360 nan 0.000 0.434 21 E N 0.602 120.805 120.200 0.004 0.000 2.465 21 E HA 0.154 4.500 4.350 -0.008 0.000 0.260 21 E C 0.315 176.908 176.600 -0.012 0.000 0.980 21 E CA 0.120 56.518 56.400 -0.003 0.000 0.927 21 E CB 0.557 30.256 29.700 -0.001 0.000 0.934 21 E HN 0.562 nan 8.360 nan 0.000 0.459 22 G N 3.264 112.053 108.800 -0.019 0.000 2.484 22 G HA2 0.101 4.056 3.960 -0.008 0.000 0.235 22 G HA3 0.101 4.056 3.960 -0.008 0.000 0.235 22 G C -0.173 174.715 174.900 -0.019 0.000 1.282 22 G CA -0.526 44.559 45.100 -0.026 0.000 0.857 22 G HN 0.393 nan 8.290 nan 0.000 0.571 23 I N 1.061 121.618 120.570 -0.022 0.000 2.529 23 I HA 0.353 4.519 4.170 -0.008 0.000 0.284 23 I C 1.110 177.218 176.117 -0.015 0.000 1.082 23 I CA 0.446 61.737 61.300 -0.015 0.000 1.406 23 I CB 1.575 39.566 38.000 -0.015 0.000 1.405 23 I HN 0.453 nan 8.210 nan 0.000 0.548 24 G N 3.827 112.621 108.800 -0.009 0.000 2.547 24 G HA2 0.473 4.428 3.960 -0.008 0.000 0.327 24 G HA3 0.473 4.428 3.960 -0.008 0.000 0.327 24 G C -0.792 174.106 174.900 -0.004 0.000 1.118 24 G CA -0.265 44.831 45.100 -0.007 0.000 1.022 24 G HN 0.510 nan 8.290 nan 0.000 0.464 25 S N 1.632 117.329 115.700 -0.005 0.000 2.774 25 S HA 0.550 5.016 4.470 -0.008 0.000 0.297 25 S C 1.164 175.765 174.600 0.001 0.000 1.143 25 S CA 0.171 58.371 58.200 -0.000 0.000 1.090 25 S CB 1.122 64.322 63.200 -0.001 0.000 1.019 25 S HN 0.912 nan 8.310 nan 0.000 0.482 26 A N 4.114 126.936 122.820 0.004 0.000 1.877 26 A HA -0.012 4.304 4.320 -0.008 0.000 0.216 26 A C 2.100 179.690 177.584 0.011 0.000 1.186 26 A CA 2.429 54.470 52.037 0.007 0.000 0.620 26 A CB -1.474 17.530 19.000 0.008 0.000 0.822 26 A HN 0.755 nan 8.150 nan 0.000 0.443 27 T N 0.063 114.625 114.554 0.013 0.000 2.684 27 T HA -0.157 4.189 4.350 -0.008 0.000 0.267 27 T C 1.817 176.530 174.700 0.022 0.000 1.036 27 T CA 1.652 63.764 62.100 0.020 0.000 1.148 27 T CB -0.369 68.512 68.868 0.021 0.000 0.863 27 T HN 0.227 nan 8.240 nan 0.000 0.436 28 L N 1.097 122.328 121.223 0.014 0.000 2.046 28 L HA 0.108 4.443 4.340 -0.008 0.000 0.208 28 L C 2.646 179.519 176.870 0.005 0.000 1.077 28 L CA 1.789 56.633 54.840 0.008 0.000 0.747 28 L CB -1.244 40.811 42.059 -0.006 0.000 0.896 28 L HN 0.337 nan 8.230 nan 0.000 0.432 29 G N -1.185 107.616 108.800 0.002 0.000 2.421 29 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.216 29 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.216 29 G C 1.809 176.719 174.900 0.017 0.000 1.171 29 G CA 0.792 45.894 45.100 0.002 0.000 0.775 29 G HN 0.364 nan 8.290 nan 0.000 0.543 30 R N -0.040 120.473 120.500 0.022 0.000 2.073 30 R HA 0.046 4.381 4.340 -0.008 0.000 0.234 30 R C 2.548 178.878 176.300 0.050 0.000 1.134 30 R CA 1.179 57.298 56.100 0.032 0.000 0.952 30 R CB -0.375 29.942 30.300 0.029 0.000 0.850 30 R HN 0.398 nan 8.270 nan 0.000 0.433 31 L N 0.167 121.424 121.223 0.055 0.000 2.093 31 L HA -0.122 4.214 4.340 -0.008 0.000 0.208 31 L C 2.416 179.352 176.870 0.110 0.000 1.085 31 L CA 0.664 55.555 54.840 0.086 0.000 0.755 31 L CB -0.171 41.939 42.059 0.085 0.000 0.904 31 L HN 0.090 nan 8.230 nan 0.000 0.435 32 V N -0.233 119.721 119.914 0.066 0.000 2.379 32 V HA -0.221 3.895 4.120 -0.008 0.000 0.245 32 V C 2.552 178.708 176.094 0.103 0.000 1.044 32 V CA 1.570 63.902 62.300 0.054 0.000 1.036 32 V CB -0.515 31.299 31.823 -0.015 0.000 0.664 32 V HN 0.400 nan 8.190 nan 0.000 0.453 33 R N 0.226 120.771 120.500 0.075 0.000 2.120 33 R HA -0.071 4.265 4.340 -0.008 0.000 0.234 33 R C 2.204 178.566 176.300 0.103 0.000 1.123 33 R CA 1.367 57.514 56.100 0.077 0.000 0.975 33 R CB -0.433 29.894 30.300 0.045 0.000 0.866 33 R HN 0.522 nan 8.270 nan 0.000 0.446 34 A N -0.131 122.755 122.820 0.110 0.000 2.169 34 A HA -0.117 4.199 4.320 -0.008 0.000 0.212 34 A C 1.617 179.276 177.584 0.125 0.000 1.153 34 A CA 0.106 52.199 52.037 0.093 0.000 0.756 34 A CB -0.558 18.489 19.000 0.079 0.000 0.813 34 A HN 0.547 nan 8.150 nan 0.000 0.471 35 W N 2.060 123.364 121.300 0.008 0.000 2.302 35 W HA -0.201 4.454 4.660 -0.007 0.000 0.320 35 W C -1.203 175.315 176.519 -0.001 0.000 1.241 35 W CA 2.960 60.311 57.345 0.010 0.000 1.264 35 W CB -1.137 28.325 29.460 0.003 0.000 1.154 35 W HN 0.282 nan 8.180 nan 0.000 0.483 36 P HA -0.158 nan 4.420 nan 0.000 0.218 36 P C 1.109 178.224 177.300 -0.309 0.000 1.148 36 P CA 2.200 65.071 63.100 -0.382 0.000 0.822 36 P CB -0.200 31.440 31.700 -0.100 0.000 0.784 37 R N -1.024 119.378 120.500 -0.164 0.000 2.200 37 R HA 0.090 4.426 4.340 -0.008 0.000 0.208 37 R C 2.462 178.688 176.300 -0.123 0.000 1.033 37 R CA 0.515 56.543 56.100 -0.121 0.000 1.000 37 R CB -0.185 30.083 30.300 -0.054 0.000 0.906 37 R HN 0.140 nan 8.270 nan 0.000 0.462 38 R N 0.879 121.297 120.500 -0.136 0.000 2.105 38 R HA 0.188 4.524 4.340 -0.008 0.000 0.214 38 R C 0.198 176.411 176.300 -0.144 0.000 1.091 38 R CA 0.551 56.599 56.100 -0.087 0.000 1.007 38 R CB 0.171 30.469 30.300 -0.002 0.000 0.912 38 R HN 0.062 nan 8.270 nan 0.000 0.450 39 A N 0.918 123.540 122.820 -0.330 0.000 2.520 39 A HA 0.330 4.646 4.320 -0.008 0.000 0.245 39 A C 1.168 178.600 177.584 -0.255 0.000 1.072 39 A CA 0.605 52.436 52.037 -0.344 0.000 0.761 39 A CB 0.482 18.957 19.000 -0.875 0.000 1.004 39 A HN 0.583 nan 8.150 nan 0.000 0.499 40 A N 2.945 125.721 122.820 -0.072 0.000 1.933 40 A HA -0.058 4.258 4.320 -0.008 0.000 0.218 40 A C 2.091 179.368 177.584 -0.512 0.000 1.175 40 A CA 1.842 53.846 52.037 -0.055 0.000 0.628 40 A CB -0.822 18.358 19.000 0.301 0.000 0.814 40 A HN 1.494 nan 8.150 nan 0.000 0.444 41 V N -0.328 119.102 119.914 -0.806 0.000 2.490 41 V HA -0.183 3.932 4.120 -0.008 0.000 0.250 41 V C 2.301 177.977 176.094 -0.697 0.000 1.061 41 V CA 2.396 63.926 62.300 -1.283 0.000 1.064 41 V CB -0.201 31.215 31.823 -0.680 0.000 0.670 41 V HN 0.344 nan 8.190 nan 0.000 0.461 42 V N 0.279 119.873 119.914 -0.534 0.000 2.599 42 V HA 0.001 4.117 4.120 -0.008 0.000 0.245 42 V C 1.927 177.843 176.094 -0.296 0.000 1.046 42 V CA 1.842 63.893 62.300 -0.415 0.000 1.065 42 V CB -0.509 30.994 31.823 -0.534 0.000 0.703 42 V HN 0.594 nan 8.190 nan 0.000 0.464 43 N N -0.306 118.230 118.700 -0.273 0.000 2.250 43 N HA 0.096 4.832 4.740 -0.008 0.000 0.190 43 N C 0.649 176.099 175.510 -0.099 0.000 1.116 43 N CA 0.274 53.226 53.050 -0.164 0.000 0.881 43 N CB 0.644 39.044 38.487 -0.145 0.000 1.006 43 N HN 0.316 nan 8.380 nan 0.000 0.491 44 K N 0.211 120.546 120.400 -0.107 0.000 2.895 44 K HA 0.349 4.665 4.320 -0.008 0.000 0.200 44 K C 0.502 177.163 176.600 0.101 0.000 1.133 44 K CA -0.124 56.175 56.287 0.020 0.000 1.060 44 K CB 1.070 33.625 32.500 0.093 0.000 0.735 44 K HN -0.058 nan 8.250 nan 0.000 0.451 45 A N 0.715 123.525 122.820 -0.017 0.000 2.067 45 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 45 A C 1.518 179.264 177.584 0.271 0.000 1.158 45 A CA 1.461 53.546 52.037 0.080 0.000 0.661 45 A CB -0.122 18.820 19.000 -0.096 0.000 0.801 45 A HN 0.152 nan 8.150 nan 0.000 0.452 46 D N -0.462 120.036 120.400 0.164 0.000 2.325 46 D HA 0.060 4.696 4.640 -0.008 0.000 0.234 46 D C 0.188 176.577 176.300 0.148 0.000 1.122 46 D CA -0.521 53.566 54.000 0.144 0.000 0.850 46 D CB -0.614 40.236 40.800 0.083 0.000 0.921 46 D HN 0.298 nan 8.370 nan 0.000 0.513 47 I N 0.935 121.631 120.570 0.209 0.000 2.821 47 I HA -0.135 4.030 4.170 -0.008 0.000 0.294 47 I C 0.964 177.116 176.117 0.058 0.000 1.210 47 I CA 0.508 61.893 61.300 0.142 0.000 1.430 47 I CB -0.004 38.111 38.000 0.192 0.000 1.356 47 I HN 0.202 nan 8.210 nan 0.000 0.563 48 L N 5.544 126.759 121.223 -0.012 0.000 3.976 48 L HA -0.352 3.984 4.340 -0.008 0.000 0.418 48 L C 0.506 177.353 176.870 -0.039 0.000 1.177 48 L CA 0.588 55.375 54.840 -0.089 0.000 0.968 48 L CB -1.320 40.630 42.059 -0.182 0.000 1.933 48 L HN 0.731 nan 8.230 nan 0.000 0.976 49 D N 0.214 120.615 120.400 0.002 0.000 2.394 49 D HA 0.012 4.647 4.640 -0.008 0.000 0.237 49 D C 0.768 177.103 176.300 0.058 0.000 1.028 49 D CA 0.889 54.918 54.000 0.048 0.000 0.937 49 D CB -0.098 40.757 40.800 0.091 0.000 1.072 49 D HN 0.605 nan 8.370 nan 0.000 0.457 50 E N 0.546 120.785 120.200 0.066 0.000 3.188 50 E HA -0.215 4.131 4.350 -0.008 0.000 0.303 50 E C 0.551 177.203 176.600 0.087 0.000 0.930 50 E CA 0.333 56.785 56.400 0.086 0.000 1.002 50 E CB 0.276 30.009 29.700 0.054 0.000 1.040 50 E HN 0.296 nan 8.360 nan 0.000 0.486 51 W N 1.717 123.030 121.300 0.021 0.000 3.112 51 W HA 0.488 5.143 4.660 -0.008 0.000 0.284 51 W C -0.384 176.149 176.519 0.024 0.000 1.039 51 W CA 1.244 58.597 57.345 0.014 0.000 1.921 51 W CB 0.065 29.530 29.460 0.009 0.000 1.267 51 W HN 0.715 nan 8.180 nan 0.000 0.520 52 A N 1.578 124.621 122.820 0.373 0.000 2.562 52 A HA 0.182 4.498 4.320 -0.008 0.000 0.305 52 A C -1.003 176.720 177.584 0.233 0.000 1.059 52 A CA -0.138 52.066 52.037 0.279 0.000 0.835 52 A CB -0.145 19.060 19.000 0.342 0.000 1.299 52 A HN 0.305 nan 8.150 nan 0.000 0.392 53 D N 1.328 121.818 120.400 0.150 0.000 2.841 53 D HA 0.063 4.698 4.640 -0.008 0.000 0.244 53 D C -0.041 176.331 176.300 0.120 0.000 1.228 53 D CA -0.086 53.979 54.000 0.108 0.000 0.872 53 D CB -0.599 40.233 40.800 0.053 0.000 1.082 53 D HN 0.415 nan 8.370 nan 0.000 0.457 54 Y N 1.590 121.925 120.300 0.060 0.000 2.605 54 Y HA 0.178 4.725 4.550 -0.006 0.000 0.336 54 Y C -0.295 175.616 175.900 0.019 0.000 1.111 54 Y CA -0.481 57.641 58.100 0.036 0.000 1.422 54 Y CB 0.446 38.965 38.460 0.098 0.000 1.193 54 Y HN -0.065 nan 8.280 nan 0.000 0.526 55 D N 4.388 124.437 120.400 -0.585 0.000 2.329 55 D HA 0.083 4.719 4.640 -0.008 0.000 0.232 55 D C 0.868 176.678 176.300 -0.818 0.000 1.088 55 D CA -0.117 53.567 54.000 -0.526 0.000 0.835 55 D CB 1.760 42.393 40.800 -0.278 0.000 1.078 55 D HN 0.738 nan 8.370 nan 0.000 0.495 56 T N 3.199 117.372 114.554 -0.635 0.000 2.962 56 T HA -0.026 4.319 4.350 -0.008 0.000 0.270 56 T C 1.728 176.306 174.700 -0.202 0.000 1.088 56 T CA 0.857 62.718 62.100 -0.398 0.000 1.127 56 T CB -0.070 68.743 68.868 -0.091 0.000 0.883 56 T HN 0.454 nan 8.240 nan 0.000 0.493 57 L N 0.898 122.009 121.223 -0.187 0.000 2.554 57 L HA 0.223 4.558 4.340 -0.008 0.000 0.226 57 L C 0.429 177.227 176.870 -0.121 0.000 1.137 57 L CA -0.149 54.624 54.840 -0.112 0.000 0.863 57 L CB 0.129 42.135 42.059 -0.088 0.000 0.985 57 L HN 0.063 nan 8.230 nan 0.000 0.451 58 V N 2.598 122.400 119.914 -0.185 0.000 2.508 58 V HA 0.142 4.258 4.120 -0.008 0.000 0.281 58 V C -1.727 174.281 176.094 -0.143 0.000 1.041 58 V CA -1.390 60.806 62.300 -0.172 0.000 1.016 58 V CB 0.687 32.378 31.823 -0.220 0.000 0.984 58 V HN 0.038 nan 8.190 nan 0.000 0.478 59 P HA 0.120 nan 4.420 nan 0.000 0.269 59 P C -0.112 177.127 177.300 -0.101 0.000 1.209 59 P CA -0.162 62.906 63.100 -0.054 0.000 0.776 59 P CB 1.024 32.710 31.700 -0.023 0.000 0.876 60 D N -0.263 120.132 120.400 -0.009 0.000 2.277 60 D HA -0.038 4.597 4.640 -0.008 0.000 0.208 60 D C 0.109 176.455 176.300 0.078 0.000 0.962 60 D CA 1.660 55.652 54.000 -0.013 0.000 0.865 60 D CB -0.175 40.703 40.800 0.129 0.000 0.939 60 D HN 0.409 nan 8.370 nan 0.000 0.510 61 Y N -0.536 119.749 120.300 -0.024 0.000 2.479 61 Y HA 0.326 4.872 4.550 -0.006 0.000 0.338 61 Y C -2.617 173.266 175.900 -0.028 0.000 1.055 61 Y CA -2.492 55.612 58.100 0.006 0.000 1.023 61 Y CB 2.251 40.770 38.460 0.099 0.000 1.287 61 Y HN -0.265 nan 8.280 nan 0.000 0.447 62 P HA 0.145 nan 4.420 nan 0.000 0.282 62 P C 0.385 177.609 177.300 -0.127 0.000 1.274 62 P CA -0.214 62.741 63.100 -0.242 0.000 0.770 62 P CB 1.191 32.704 31.700 -0.311 0.000 0.867 63 L N 3.737 124.944 121.223 -0.026 0.000 2.127 63 L HA -0.175 4.161 4.340 -0.008 0.000 0.211 63 L C 2.123 178.971 176.870 -0.037 0.000 1.089 63 L CA 1.788 56.636 54.840 0.014 0.000 0.757 63 L CB -1.054 41.037 42.059 0.053 0.000 0.899 63 L HN 0.472 nan 8.230 nan 0.000 0.434 64 E N -0.116 120.047 120.200 -0.062 0.000 2.233 64 E HA -0.239 4.107 4.350 -0.008 0.000 0.199 64 E C 1.727 178.276 176.600 -0.085 0.000 1.004 64 E CA 1.688 58.047 56.400 -0.068 0.000 0.819 64 E CB -0.149 29.505 29.700 -0.077 0.000 0.738 64 E HN 0.740 nan 8.360 nan 0.000 0.478 65 I N -2.381 118.121 120.570 -0.114 0.000 3.974 65 I HA 0.242 4.407 4.170 -0.008 0.000 0.334 65 I C -0.337 175.734 176.117 -0.076 0.000 1.437 65 I CA -0.570 60.669 61.300 -0.100 0.000 1.113 65 I CB 1.046 38.968 38.000 -0.130 0.000 1.063 65 I HN -0.262 nan 8.210 nan 0.000 0.400 66 V N 5.301 125.138 119.914 -0.128 0.000 2.389 66 V HA 0.220 4.335 4.120 -0.008 0.000 0.264 66 V C -0.906 174.904 176.094 -0.473 0.000 1.049 66 V CA -0.861 61.233 62.300 -0.343 0.000 0.932 66 V CB 0.751 32.319 31.823 -0.425 0.000 1.011 66 V HN 0.221 nan 8.190 nan 0.000 0.475 67 P HA -0.088 nan 4.420 nan 0.000 0.226 67 P C 0.675 177.890 177.300 -0.142 0.000 1.153 67 P CA 1.099 64.070 63.100 -0.215 0.000 0.777 67 P CB 0.027 31.676 31.700 -0.085 0.000 0.794 68 F N -3.752 116.133 119.950 -0.108 0.000 2.708 68 F HA 0.738 5.261 4.527 -0.006 0.000 0.300 68 F C 1.735 177.479 175.800 -0.092 0.000 1.118 68 F CA -0.726 57.214 58.000 -0.101 0.000 1.307 68 F CB -0.979 37.887 39.000 -0.223 0.000 0.986 68 F HN -0.217 nan 8.300 nan 0.000 0.522 69 A N 1.030 123.786 122.820 -0.107 0.000 1.940 69 A HA -0.188 4.127 4.320 -0.008 0.000 0.219 69 A C 1.925 179.708 177.584 0.332 0.000 1.176 69 A CA 1.906 54.007 52.037 0.107 0.000 0.631 69 A CB -0.539 18.484 19.000 0.039 0.000 0.814 69 A HN 0.602 nan 8.150 nan 0.000 0.446 70 E N -1.163 119.173 120.200 0.225 0.000 2.476 70 E HA 0.042 4.387 4.350 -0.008 0.000 0.196 70 E C 0.080 176.807 176.600 0.212 0.000 1.029 70 E CA -0.360 56.156 56.400 0.193 0.000 0.896 70 E CB 0.081 29.844 29.700 0.105 0.000 1.012 70 E HN 0.628 nan 8.360 nan 0.000 0.475 71 H N 1.396 120.596 119.070 0.217 0.000 2.929 71 H HA 0.020 4.571 4.556 -0.008 0.000 0.317 71 H C -1.813 173.624 175.328 0.183 0.000 1.031 71 H CA -1.589 54.570 56.048 0.185 0.000 1.466 71 H CB 1.259 31.139 29.762 0.195 0.000 1.482 71 H HN -0.078 nan 8.280 nan 0.000 0.561 72 P HA -0.148 nan 4.420 nan 0.000 0.216 72 P C 1.704 179.123 177.300 0.198 0.000 1.150 72 P CA 1.057 64.197 63.100 0.067 0.000 0.843 72 P CB 0.244 31.910 31.700 -0.055 0.000 0.787 73 L N -3.025 118.447 121.223 0.416 0.000 2.201 73 L HA -0.101 4.235 4.340 -0.008 0.000 0.212 73 L C 2.281 179.296 176.870 0.243 0.000 1.105 73 L CA 1.043 56.054 54.840 0.285 0.000 0.775 73 L CB -0.579 41.625 42.059 0.242 0.000 0.913 73 L HN -0.033 nan 8.230 nan 0.000 0.440 74 F N 0.202 120.247 119.950 0.158 0.000 2.187 74 F HA -0.097 4.425 4.527 -0.009 0.000 0.295 74 F C 2.176 178.035 175.800 0.099 0.000 1.091 74 F CA 0.942 59.003 58.000 0.103 0.000 1.308 74 F CB 0.186 39.313 39.000 0.211 0.000 1.030 74 F HN -0.137 nan 8.300 nan 0.000 0.487 75 L N 0.023 121.330 121.223 0.140 0.000 2.191 75 L HA -0.160 4.175 4.340 -0.008 0.000 0.212 75 L C 2.481 179.326 176.870 -0.041 0.000 1.103 75 L CA 0.952 55.797 54.840 0.008 0.000 0.769 75 L CB -0.869 41.234 42.059 0.074 0.000 0.908 75 L HN 0.221 nan 8.230 nan 0.000 0.438 76 A N -0.183 122.634 122.820 -0.005 0.000 2.208 76 A HA 0.350 4.665 4.320 -0.008 0.000 0.209 76 A C 1.287 178.841 177.584 -0.050 0.000 1.161 76 A CA 0.520 52.548 52.037 -0.014 0.000 0.782 76 A CB -0.314 18.697 19.000 0.018 0.000 0.816 76 A HN 0.281 nan 8.150 nan 0.000 0.477 77 A N 0.133 122.888 122.820 -0.108 0.000 2.287 77 A HA 0.515 4.830 4.320 -0.008 0.000 0.273 77 A C 0.095 177.581 177.584 -0.162 0.000 1.091 77 A CA -0.510 51.441 52.037 -0.143 0.000 0.817 77 A CB 0.202 19.083 19.000 -0.199 0.000 1.069 77 A HN 0.297 nan 8.150 nan 0.000 0.492 78 E N 0.589 120.697 120.200 -0.153 0.000 2.404 78 E HA 0.120 4.466 4.350 -0.008 0.000 0.261 78 E C -1.603 174.907 176.600 -0.150 0.000 1.074 78 E CA -1.841 54.500 56.400 -0.097 0.000 0.917 78 E CB -0.077 29.630 29.700 0.012 0.000 0.965 78 E HN 0.301 nan 8.360 nan 0.000 0.433 79 P HA -0.210 nan 4.420 nan 0.000 0.216 79 P C 1.260 178.547 177.300 -0.022 0.000 1.153 79 P CA 1.722 64.799 63.100 -0.038 0.000 0.858 79 P CB -0.080 31.634 31.700 0.023 0.000 0.789 80 H N -0.408 118.650 119.070 -0.020 0.000 2.423 80 H HA -0.055 4.497 4.556 -0.008 0.000 0.297 80 H C 1.594 176.929 175.328 0.012 0.000 1.075 80 H CA 1.243 57.294 56.048 0.004 0.000 1.342 80 H CB -0.932 28.837 29.762 0.011 0.000 1.395 80 H HN 0.229 nan 8.280 nan 0.000 0.530 81 Q N 0.760 120.156 119.800 -0.674 0.000 2.079 81 Q HA -0.047 4.289 4.340 -0.008 0.000 0.200 81 Q C 2.608 178.519 176.000 -0.149 0.000 0.974 81 Q CA 1.116 56.682 55.803 -0.395 0.000 0.840 81 Q CB 0.062 28.556 28.738 -0.407 0.000 0.898 81 Q HN 0.485 nan 8.270 nan 0.000 0.430 82 R N 0.169 120.542 120.500 -0.212 0.000 2.092 82 R HA -0.109 4.227 4.340 -0.008 0.000 0.231 82 R C 2.274 178.634 176.300 0.100 0.000 1.119 82 R CA 1.047 57.042 56.100 -0.175 0.000 0.970 82 R CB 0.010 30.034 30.300 -0.460 0.000 0.864 82 R HN 0.294 nan 8.270 nan 0.000 0.440 83 Q N 0.287 120.120 119.800 0.055 0.000 2.172 83 Q HA -0.094 4.241 4.340 -0.008 0.000 0.200 83 Q C 1.971 178.053 176.000 0.135 0.000 0.964 83 Q CA 1.185 57.054 55.803 0.111 0.000 0.855 83 Q CB -0.186 28.607 28.738 0.092 0.000 0.918 83 Q HN 0.328 nan 8.270 nan 0.000 0.444 84 R N 0.096 120.663 120.500 0.111 0.000 2.096 84 R HA -0.056 4.280 4.340 -0.008 0.000 0.235 84 R C 2.410 178.791 176.300 0.135 0.000 1.127 84 R CA 1.037 57.207 56.100 0.117 0.000 0.968 84 R CB -0.214 30.140 30.300 0.089 0.000 0.861 84 R HN 0.038 nan 8.270 nan 0.000 0.440 85 V N 0.991 121.012 119.914 0.179 0.000 2.358 85 V HA -0.212 3.904 4.120 -0.008 0.000 0.246 85 V C 2.107 178.315 176.094 0.190 0.000 1.047 85 V CA 1.380 63.812 62.300 0.220 0.000 1.035 85 V CB -0.355 31.709 31.823 0.401 0.000 0.658 85 V HN 0.220 nan 8.190 nan 0.000 0.452 86 L N -0.207 121.158 121.223 0.237 0.000 2.046 86 L HA -0.146 4.189 4.340 -0.008 0.000 0.208 86 L C 2.494 179.473 176.870 0.182 0.000 1.077 86 L CA 2.316 57.279 54.840 0.205 0.000 0.747 86 L CB -0.803 41.410 42.059 0.257 0.000 0.896 86 L HN 0.326 nan 8.230 nan 0.000 0.432 87 T N -1.049 113.622 114.554 0.196 0.000 2.777 87 T HA -0.088 4.258 4.350 -0.008 0.000 0.266 87 T C 1.673 176.488 174.700 0.193 0.000 1.040 87 T CA 1.137 63.380 62.100 0.239 0.000 1.141 87 T CB -0.671 68.327 68.868 0.215 0.000 0.868 87 T HN 0.566 nan 8.240 nan 0.000 0.444 88 G N 1.053 109.920 108.800 0.111 0.000 2.422 88 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.218 88 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.218 88 G C 1.555 176.437 174.900 -0.030 0.000 1.146 88 G CA 0.574 45.702 45.100 0.047 0.000 0.769 88 G HN 0.404 nan 8.290 nan 0.000 0.547 89 M N -0.690 118.849 119.600 -0.102 0.000 2.175 89 M HA 0.042 4.517 4.480 -0.008 0.000 0.264 89 M C 2.318 178.364 176.300 -0.422 0.000 1.063 89 M CA 1.002 56.091 55.300 -0.351 0.000 1.119 89 M CB -0.284 31.948 32.600 -0.615 0.000 1.377 89 M HN 0.563 nan 8.290 nan 0.000 0.415 90 W N 2.003 123.080 121.300 -0.372 0.000 2.333 90 W HA -0.253 4.404 4.660 -0.005 0.000 0.316 90 W C 1.675 178.190 176.519 -0.007 0.000 1.215 90 W CA 1.222 58.531 57.345 -0.060 0.000 1.278 90 W CB -0.157 29.342 29.460 0.065 0.000 1.154 90 W HN 0.098 nan 8.180 nan 0.000 0.486 91 I N 1.895 122.327 120.570 -0.231 0.000 2.163 91 I HA -0.221 3.944 4.170 -0.008 0.000 0.243 91 I C 2.849 178.817 176.117 -0.248 0.000 1.085 91 I CA 2.028 63.124 61.300 -0.338 0.000 1.347 91 I CB -2.249 35.673 38.000 -0.131 0.000 1.044 91 I HN 0.101 nan 8.210 nan 0.000 0.408 92 G N -0.718 107.992 108.800 -0.149 0.000 2.443 92 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.219 92 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.219 92 G C 1.773 176.616 174.900 -0.096 0.000 1.131 92 G CA 0.490 45.522 45.100 -0.114 0.000 0.775 92 G HN 0.421 nan 8.290 nan 0.000 0.547 93 Y N 1.600 121.769 120.300 -0.218 0.000 2.181 93 Y HA -0.128 4.418 4.550 -0.007 0.000 0.288 93 Y C 2.666 178.427 175.900 -0.231 0.000 1.146 93 Y CA 1.926 59.940 58.100 -0.144 0.000 1.164 93 Y CB -0.038 38.451 38.460 0.049 0.000 0.982 93 Y HN 0.146 nan 8.280 nan 0.000 0.515 94 N N 0.367 118.975 118.700 -0.152 0.000 2.171 94 N HA -0.153 4.582 4.740 -0.008 0.000 0.184 94 N C 1.590 176.954 175.510 -0.243 0.000 1.021 94 N CA 1.629 54.531 53.050 -0.247 0.000 0.854 94 N CB -0.222 38.033 38.487 -0.386 0.000 0.994 94 N HN 0.580 nan 8.380 nan 0.000 0.426 95 E N 1.001 121.081 120.200 -0.200 0.000 2.085 95 E HA -0.180 4.166 4.350 -0.008 0.000 0.194 95 E C 2.104 178.609 176.600 -0.157 0.000 0.994 95 E CA 0.794 57.105 56.400 -0.149 0.000 0.801 95 E CB -0.065 29.565 29.700 -0.116 0.000 0.743 95 E HN 0.255 nan 8.360 nan 0.000 0.453 96 R N 0.784 121.168 120.500 -0.193 0.000 2.080 96 R HA -0.176 4.160 4.340 -0.008 0.000 0.236 96 R C 2.312 178.474 176.300 -0.231 0.000 1.137 96 R CA 1.559 57.534 56.100 -0.208 0.000 0.943 96 R CB -0.294 29.845 30.300 -0.269 0.000 0.846 96 R HN 0.060 nan 8.270 nan 0.000 0.431 97 V N 1.202 120.907 119.914 -0.349 0.000 2.295 97 V HA -0.269 3.846 4.120 -0.008 0.000 0.246 97 V C 2.350 178.340 176.094 -0.174 0.000 1.049 97 V CA 1.965 64.066 62.300 -0.332 0.000 1.024 97 V CB -0.371 31.072 31.823 -0.634 0.000 0.648 97 V HN 0.339 nan 8.190 nan 0.000 0.447 98 I N 0.473 120.938 120.570 -0.174 0.000 2.179 98 I HA -0.239 3.926 4.170 -0.008 0.000 0.242 98 I C 2.638 178.732 176.117 -0.038 0.000 1.088 98 I CA 1.570 62.831 61.300 -0.064 0.000 1.357 98 I CB -0.591 37.379 38.000 -0.051 0.000 1.051 98 I HN 0.279 nan 8.210 nan 0.000 0.409 99 A N 0.139 122.920 122.820 -0.065 0.000 1.972 99 A HA -0.182 4.133 4.320 -0.008 0.000 0.219 99 A C 2.364 179.924 177.584 -0.040 0.000 1.169 99 A CA 2.290 54.292 52.037 -0.059 0.000 0.635 99 A CB -0.994 17.969 19.000 -0.061 0.000 0.810 99 A HN 0.400 nan 8.150 nan 0.000 0.446 100 T N 0.008 114.554 114.554 -0.015 0.000 2.777 100 T HA -0.102 4.243 4.350 -0.008 0.000 0.266 100 T C 1.809 176.552 174.700 0.072 0.000 1.040 100 T CA 1.385 63.515 62.100 0.050 0.000 1.141 100 T CB -0.211 68.704 68.868 0.078 0.000 0.868 100 T HN 0.488 nan 8.240 nan 0.000 0.444 101 E N 1.694 121.947 120.200 0.089 0.000 2.058 101 E HA -0.145 4.201 4.350 -0.008 0.000 0.194 101 E C 2.348 178.995 176.600 0.079 0.000 0.997 101 E CA 1.334 57.815 56.400 0.135 0.000 0.801 101 E CB -0.293 29.509 29.700 0.170 0.000 0.746 101 E HN 0.624 nan 8.360 nan 0.000 0.450 102 Q N -0.285 119.532 119.800 0.028 0.000 2.163 102 Q HA 0.080 4.415 4.340 -0.008 0.000 0.198 102 Q C 2.343 178.293 176.000 -0.083 0.000 0.954 102 Q CA 0.586 56.386 55.803 -0.006 0.000 0.851 102 Q CB 0.210 28.938 28.738 -0.017 0.000 0.928 102 Q HN 0.235 nan 8.270 nan 0.000 0.459 103 L N -0.406 120.723 121.223 -0.156 0.000 2.463 103 L HA 0.055 4.390 4.340 -0.008 0.000 0.219 103 L C 1.652 178.404 176.870 -0.197 0.000 1.088 103 L CA 0.153 54.769 54.840 -0.374 0.000 0.849 103 L CB 0.177 41.842 42.059 -0.656 0.000 1.012 103 L HN 0.193 nan 8.230 nan 0.000 0.468 104 I N -0.583 119.973 120.570 -0.023 0.000 3.393 104 I HA 0.144 4.309 4.170 -0.008 0.000 0.250 104 I C 2.562 178.689 176.117 0.017 0.000 1.122 104 I CA 1.032 62.386 61.300 0.089 0.000 1.484 104 I CB -1.270 36.851 38.000 0.201 0.000 1.468 104 I HN 0.001 nan 8.210 nan 0.000 0.461 105 A N 1.151 123.960 122.820 -0.018 0.000 1.841 105 A HA -0.166 4.150 4.320 -0.008 0.000 0.214 105 A C 2.195 179.656 177.584 -0.206 0.000 1.195 105 A CA 1.663 53.587 52.037 -0.189 0.000 0.611 105 A CB -0.784 18.191 19.000 -0.042 0.000 0.835 105 A HN 0.448 nan 8.150 nan 0.000 0.443 106 E N -0.445 119.779 120.200 0.040 0.000 2.058 106 E HA -0.159 4.187 4.350 -0.008 0.000 0.194 106 E C -0.552 176.125 176.600 0.128 0.000 0.997 106 E CA 1.637 58.136 56.400 0.165 0.000 0.801 106 E CB -0.896 28.902 29.700 0.164 0.000 0.746 106 E HN 0.481 nan 8.360 nan 0.000 0.450 107 P HA -0.132 nan 4.420 nan 0.000 0.218 107 P C 0.976 178.327 177.300 0.085 0.000 1.149 107 P CA 1.628 64.768 63.100 0.066 0.000 0.817 107 P CB 0.040 31.759 31.700 0.032 0.000 0.785 108 A N -1.033 121.801 122.820 0.022 0.000 1.877 108 A HA -0.189 4.127 4.320 -0.008 0.000 0.216 108 A C 1.896 179.542 177.584 0.105 0.000 1.186 108 A CA 1.443 53.493 52.037 0.021 0.000 0.620 108 A CB -1.782 17.148 19.000 -0.118 0.000 0.822 108 A HN 0.044 nan 8.150 nan 0.000 0.443 109 F N 0.268 120.280 119.950 0.104 0.000 2.216 109 F HA -0.109 4.413 4.527 -0.008 0.000 0.300 109 F C 2.045 177.915 175.800 0.116 0.000 1.085 109 F CA 1.277 59.325 58.000 0.079 0.000 1.326 109 F CB -0.870 38.156 39.000 0.042 0.000 1.027 109 F HN 0.332 nan 8.300 nan 0.000 0.497 110 D N -0.206 120.393 120.400 0.332 0.000 2.144 110 D HA -0.134 4.501 4.640 -0.008 0.000 0.200 110 D C 2.168 178.659 176.300 0.318 0.000 0.978 110 D CA 0.760 54.958 54.000 0.330 0.000 0.833 110 D CB -0.040 40.910 40.800 0.250 0.000 0.961 110 D HN -0.026 nan 8.370 nan 0.000 0.470 111 L N 0.048 121.413 121.223 0.237 0.000 2.046 111 L HA -0.113 4.222 4.340 -0.008 0.000 0.208 111 L C 2.491 179.503 176.870 0.236 0.000 1.077 111 L CA 0.982 55.940 54.840 0.197 0.000 0.747 111 L CB -0.928 41.287 42.059 0.260 0.000 0.896 111 L HN 0.062 nan 8.230 nan 0.000 0.432 112 V N -1.071 119.024 119.914 0.302 0.000 2.295 112 V HA -0.303 3.812 4.120 -0.008 0.000 0.246 112 V C 2.557 178.698 176.094 0.078 0.000 1.049 112 V CA 1.325 63.774 62.300 0.248 0.000 1.024 112 V CB -0.536 31.423 31.823 0.226 0.000 0.648 112 V HN 0.340 nan 8.190 nan 0.000 0.447 113 M N -0.788 118.829 119.600 0.027 0.000 2.279 113 M HA -0.108 4.367 4.480 -0.008 0.000 0.264 113 M C 1.922 178.063 176.300 -0.264 0.000 1.062 113 M CA 1.522 56.653 55.300 -0.281 0.000 1.099 113 M CB -1.343 31.045 32.600 -0.355 0.000 1.394 113 M HN 0.460 nan 8.290 nan 0.000 0.426 114 H N -0.511 118.563 119.070 0.005 0.000 2.539 114 H HA 0.204 4.755 4.556 -0.008 0.000 0.267 114 H C 1.042 176.374 175.328 0.007 0.000 0.982 114 H CA 0.655 56.745 56.048 0.069 0.000 1.146 114 H CB 0.129 29.950 29.762 0.099 0.000 1.382 114 H HN 0.538 nan 8.280 nan 0.000 0.577 115 G N 1.031 109.863 108.800 0.054 0.000 2.176 115 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.252 115 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.252 115 G C 1.188 176.078 174.900 -0.017 0.000 1.024 115 G CA 0.548 45.662 45.100 0.024 0.000 0.755 115 G HN 0.338 nan 8.290 nan 0.000 0.507 116 V N -1.122 118.716 119.914 -0.127 0.000 2.759 116 V HA 0.152 4.268 4.120 -0.008 0.000 0.256 116 V C 1.094 176.887 176.094 -0.501 0.000 1.080 116 V CA 1.470 63.544 62.300 -0.378 0.000 1.101 116 V CB -0.484 30.962 31.823 -0.628 0.000 0.698 116 V HN 0.375 nan 8.190 nan 0.000 0.477 117 F N 0.214 120.206 119.950 0.069 0.000 2.469 117 F HA 0.538 5.060 4.527 -0.007 0.000 0.332 117 F C -2.218 173.606 175.800 0.040 0.000 1.103 117 F CA -3.629 54.408 58.000 0.062 0.000 0.979 117 F CB 0.631 39.673 39.000 0.071 0.000 1.137 117 F HN -0.176 nan 8.300 nan 0.000 0.463 118 P HA 0.138 nan 4.420 nan 0.000 0.262 118 P C 0.779 178.143 177.300 0.107 0.000 1.182 118 P CA 0.983 64.149 63.100 0.110 0.000 0.761 118 P CB 0.610 32.353 31.700 0.073 0.000 0.795 119 G N 2.756 111.600 108.800 0.073 0.000 2.234 119 G HA2 -0.312 3.644 3.960 -0.008 0.000 0.235 119 G HA3 -0.312 3.644 3.960 -0.008 0.000 0.235 119 G C 1.086 176.018 174.900 0.053 0.000 0.997 119 G CA 0.422 45.554 45.100 0.053 0.000 0.623 119 G HN 0.625 nan 8.290 nan 0.000 0.514 120 S N 0.249 116.002 115.700 0.088 0.000 2.561 120 S HA 0.109 4.574 4.470 -0.008 0.000 0.225 120 S C 1.351 175.953 174.600 0.003 0.000 0.977 120 S CA 1.288 59.533 58.200 0.075 0.000 0.926 120 S CB 0.060 63.359 63.200 0.166 0.000 0.769 120 S HN 0.311 nan 8.310 nan 0.000 0.533 121 D N 1.854 122.254 120.400 -0.000 0.000 2.347 121 D HA 0.051 4.687 4.640 -0.008 0.000 0.215 121 D C 0.139 176.399 176.300 -0.067 0.000 0.976 121 D CA 0.430 54.411 54.000 -0.032 0.000 0.884 121 D CB -0.507 40.298 40.800 0.008 0.000 0.915 121 D HN 0.583 nan 8.370 nan 0.000 0.526 122 D N 0.478 120.845 120.400 -0.056 0.000 2.487 122 D HA -0.027 4.608 4.640 -0.008 0.000 0.243 122 D C -1.557 174.673 176.300 -0.118 0.000 1.154 122 D CA -1.164 52.791 54.000 -0.074 0.000 0.876 122 D CB 1.576 42.346 40.800 -0.050 0.000 1.161 122 D HN -0.124 nan 8.370 nan 0.000 0.478 123 P HA -0.132 nan 4.420 nan 0.000 0.218 123 P C 1.212 178.421 177.300 -0.152 0.000 1.148 123 P CA 0.434 63.429 63.100 -0.175 0.000 0.822 123 P CB 0.137 31.725 31.700 -0.188 0.000 0.784 124 L N -0.891 120.261 121.223 -0.117 0.000 2.072 124 L HA -0.066 4.270 4.340 -0.008 0.000 0.205 124 L C 2.149 178.954 176.870 -0.109 0.000 1.079 124 L CA 1.558 56.336 54.840 -0.102 0.000 0.752 124 L CB -1.074 40.942 42.059 -0.072 0.000 0.906 124 L HN -0.144 nan 8.230 nan 0.000 0.436 125 I N -0.547 119.965 120.570 -0.096 0.000 2.151 125 I HA -0.372 3.794 4.170 -0.008 0.000 0.243 125 I C 2.637 178.666 176.117 -0.147 0.000 1.080 125 I CA 1.558 62.802 61.300 -0.093 0.000 1.339 125 I CB -0.404 37.562 38.000 -0.058 0.000 1.039 125 I HN 0.271 nan 8.210 nan 0.000 0.409 126 R N 0.637 121.026 120.500 -0.185 0.000 2.081 126 R HA -0.205 4.131 4.340 -0.008 0.000 0.235 126 R C 2.361 178.496 176.300 -0.276 0.000 1.131 126 R CA 1.498 57.437 56.100 -0.267 0.000 0.960 126 R CB -0.314 29.792 30.300 -0.323 0.000 0.856 126 R HN 0.307 nan 8.270 nan 0.000 0.436 127 K N 0.766 121.025 120.400 -0.235 0.000 2.026 127 K HA -0.154 4.162 4.320 -0.008 0.000 0.208 127 K C 2.223 178.649 176.600 -0.291 0.000 1.048 127 K CA 1.942 58.082 56.287 -0.244 0.000 0.929 127 K CB -0.059 32.328 32.500 -0.188 0.000 0.713 127 K HN 0.187 nan 8.250 nan 0.000 0.439 128 S N -0.128 115.429 115.700 -0.239 0.000 2.368 128 S HA -0.117 4.349 4.470 -0.008 0.000 0.225 128 S C 2.038 176.424 174.600 -0.356 0.000 1.030 128 S CA 1.403 59.454 58.200 -0.248 0.000 0.999 128 S CB -0.564 62.548 63.200 -0.147 0.000 0.844 128 S HN 0.134 nan 8.310 nan 0.000 0.459 129 V N 1.831 121.533 119.914 -0.353 0.000 2.379 129 V HA -0.105 4.010 4.120 -0.008 0.000 0.245 129 V C 2.968 178.734 176.094 -0.546 0.000 1.044 129 V CA 2.077 64.076 62.300 -0.502 0.000 1.036 129 V CB -0.977 30.670 31.823 -0.294 0.000 0.664 129 V HN 0.494 nan 8.190 nan 0.000 0.453 130 Q N 0.094 119.658 119.800 -0.392 0.000 2.124 130 Q HA -0.213 4.122 4.340 -0.008 0.000 0.202 130 Q C 2.191 177.941 176.000 -0.416 0.000 0.977 130 Q CA 1.786 57.402 55.803 -0.312 0.000 0.850 130 Q CB -0.326 28.283 28.738 -0.215 0.000 0.901 130 Q HN 0.674 nan 8.270 nan 0.000 0.429 131 Q N -0.839 118.609 119.800 -0.587 0.000 2.050 131 Q HA -0.144 4.192 4.340 -0.008 0.000 0.202 131 Q C 2.022 177.699 176.000 -0.538 0.000 0.980 131 Q CA 1.495 56.756 55.803 -0.903 0.000 0.840 131 Q CB -0.295 27.708 28.738 -1.225 0.000 0.898 131 Q HN 0.521 nan 8.270 nan 0.000 0.424 132 A N 0.811 123.297 122.820 -0.558 0.000 1.933 132 A HA -0.183 4.132 4.320 -0.008 0.000 0.218 132 A C 2.016 179.349 177.584 -0.418 0.000 1.175 132 A CA 1.127 52.773 52.037 -0.651 0.000 0.628 132 A CB -0.664 17.559 19.000 -1.293 0.000 0.814 132 A HN 0.324 nan 8.150 nan 0.000 0.444 133 I N -0.414 119.900 120.570 -0.427 0.000 2.163 133 I HA -0.258 3.908 4.170 -0.008 0.000 0.243 133 I C 2.365 178.468 176.117 -0.023 0.000 1.085 133 I CA 1.362 62.582 61.300 -0.134 0.000 1.347 133 I CB -0.413 37.533 38.000 -0.090 0.000 1.044 133 I HN 0.168 nan 8.210 nan 0.000 0.408 134 V N 0.814 120.700 119.914 -0.047 0.000 2.287 134 V HA -0.320 3.796 4.120 -0.008 0.000 0.248 134 V C 2.119 178.285 176.094 0.119 0.000 1.053 134 V CA 2.106 64.442 62.300 0.061 0.000 1.027 134 V CB -0.711 31.171 31.823 0.097 0.000 0.646 134 V HN 0.413 nan 8.190 nan 0.000 0.447 135 D N -0.189 120.291 120.400 0.134 0.000 2.104 135 D HA -0.154 4.481 4.640 -0.008 0.000 0.194 135 D C 2.252 178.359 176.300 -0.322 0.000 0.994 135 D CA 1.253 55.270 54.000 0.029 0.000 0.830 135 D CB -0.276 40.714 40.800 0.316 0.000 0.959 135 D HN 0.460 nan 8.370 nan 0.000 0.452 136 E N 0.728 120.916 120.200 -0.021 0.000 2.110 136 E HA -0.137 4.209 4.350 -0.008 0.000 0.193 136 E C 2.194 178.850 176.600 0.092 0.000 0.988 136 E CA 1.017 57.480 56.400 0.106 0.000 0.804 136 E CB -0.562 29.309 29.700 0.284 0.000 0.745 136 E HN 0.363 nan 8.360 nan 0.000 0.458 137 S N 0.519 116.279 115.700 0.099 0.000 2.382 137 S HA -0.155 4.311 4.470 -0.008 0.000 0.228 137 S C 1.992 176.690 174.600 0.164 0.000 1.027 137 S CA 0.864 59.138 58.200 0.123 0.000 0.991 137 S CB -0.569 62.697 63.200 0.109 0.000 0.823 137 S HN 0.248 nan 8.310 nan 0.000 0.469 138 F N 2.581 122.536 119.950 0.009 0.000 2.163 138 F HA 0.098 4.620 4.527 -0.008 0.000 0.297 138 F C 2.191 178.100 175.800 0.182 0.000 1.094 138 F CA 1.381 59.430 58.000 0.082 0.000 1.290 138 F CB -0.569 38.452 39.000 0.034 0.000 1.017 138 F HN 0.287 nan 8.300 nan 0.000 0.483 139 H N -1.232 117.854 119.070 0.026 0.000 2.352 139 H HA -0.158 4.394 4.556 -0.007 0.000 0.299 139 H C 2.112 177.407 175.328 -0.055 0.000 1.097 139 H CA 1.507 57.438 56.048 -0.195 0.000 1.311 139 H CB -0.518 28.999 29.762 -0.407 0.000 1.377 139 H HN 0.198 nan 8.280 nan 0.000 0.504 140 T N 0.665 115.306 114.554 0.145 0.000 2.652 140 T HA -0.281 4.064 4.350 -0.008 0.000 0.267 140 T C 1.718 176.458 174.700 0.067 0.000 1.039 140 T CA 1.703 63.874 62.100 0.117 0.000 1.153 140 T CB -0.683 68.252 68.868 0.112 0.000 0.863 140 T HN 0.385 nan 8.240 nan 0.000 0.428 141 Y N 1.409 121.646 120.300 -0.105 0.000 2.102 141 Y HA -0.231 4.315 4.550 -0.007 0.000 0.280 141 Y C 2.405 178.149 175.900 -0.260 0.000 1.178 141 Y CA 1.443 59.441 58.100 -0.170 0.000 1.146 141 Y CB -0.477 37.869 38.460 -0.190 0.000 0.968 141 Y HN 0.138 nan 8.280 nan 0.000 0.504 142 M N -1.059 118.240 119.600 -0.501 0.000 2.067 142 M HA -0.283 4.193 4.480 -0.008 0.000 0.260 142 M C 2.207 178.245 176.300 -0.436 0.000 1.069 142 M CA 1.919 56.871 55.300 -0.580 0.000 1.117 142 M CB -0.594 31.666 32.600 -0.567 0.000 1.334 142 M HN 0.399 nan 8.290 nan 0.000 0.407 143 H N -0.818 118.134 119.070 -0.197 0.000 2.423 143 H HA -0.122 4.429 4.556 -0.008 0.000 0.297 143 H C 2.002 177.217 175.328 -0.188 0.000 1.075 143 H CA 1.512 57.466 56.048 -0.156 0.000 1.342 143 H CB -0.324 29.378 29.762 -0.100 0.000 1.395 143 H HN 0.473 nan 8.280 nan 0.000 0.530 144 M N 0.651 120.199 119.600 -0.087 0.000 2.086 144 M HA -0.142 4.333 4.480 -0.008 0.000 0.261 144 M C 1.970 178.168 176.300 -0.170 0.000 1.067 144 M CA 1.387 56.621 55.300 -0.110 0.000 1.116 144 M CB -0.079 32.475 32.600 -0.077 0.000 1.348 144 M HN 0.147 nan 8.290 nan 0.000 0.407 145 L N 0.154 121.203 121.223 -0.291 0.000 2.083 145 L HA -0.168 4.168 4.340 -0.008 0.000 0.209 145 L C 2.779 179.533 176.870 -0.193 0.000 1.083 145 L CA 1.203 55.866 54.840 -0.295 0.000 0.752 145 L CB -1.141 40.638 42.059 -0.466 0.000 0.899 145 L HN 0.417 nan 8.230 nan 0.000 0.433 146 A N 0.389 123.113 122.820 -0.161 0.000 1.902 146 A HA -0.166 4.150 4.320 -0.008 0.000 0.217 146 A C 2.219 179.800 177.584 -0.005 0.000 1.181 146 A CA 1.390 53.414 52.037 -0.022 0.000 0.623 146 A CB -0.567 18.462 19.000 0.049 0.000 0.818 146 A HN 0.337 nan 8.150 nan 0.000 0.443 147 I N -0.119 120.383 120.570 -0.114 0.000 2.179 147 I HA -0.243 3.922 4.170 -0.008 0.000 0.242 147 I C 1.842 177.938 176.117 -0.035 0.000 1.088 147 I CA 1.567 62.799 61.300 -0.113 0.000 1.357 147 I CB -0.470 37.447 38.000 -0.138 0.000 1.051 147 I HN 0.246 nan 8.210 nan 0.000 0.409 148 D N 0.389 120.759 120.400 -0.051 0.000 2.144 148 D HA -0.199 4.437 4.640 -0.008 0.000 0.199 148 D C 2.204 178.490 176.300 -0.024 0.000 0.984 148 D CA 1.030 55.011 54.000 -0.031 0.000 0.834 148 D CB -0.249 40.522 40.800 -0.047 0.000 0.955 148 D HN 0.107 nan 8.370 nan 0.000 0.465 149 R N 0.430 120.891 120.500 -0.067 0.000 2.115 149 R HA -0.015 4.321 4.340 -0.008 0.000 0.230 149 R C 1.892 178.178 176.300 -0.022 0.000 1.111 149 R CA 1.369 57.395 56.100 -0.123 0.000 0.976 149 R CB -0.662 29.495 30.300 -0.238 0.000 0.870 149 R HN 0.036 nan 8.270 nan 0.000 0.445 150 T N 0.240 114.849 114.554 0.092 0.000 2.809 150 T HA -0.040 4.305 4.350 -0.008 0.000 0.260 150 T C 1.659 176.434 174.700 0.124 0.000 1.039 150 T CA 1.177 63.387 62.100 0.182 0.000 1.141 150 T CB -0.250 68.855 68.868 0.395 0.000 0.869 150 T HN 0.294 nan 8.240 nan 0.000 0.437 151 R N 1.301 121.854 120.500 0.087 0.000 2.103 151 R HA -0.167 4.169 4.340 -0.008 0.000 0.242 151 R C 2.079 178.423 176.300 0.073 0.000 1.142 151 R CA 1.828 57.971 56.100 0.071 0.000 0.960 151 R CB -0.140 30.186 30.300 0.044 0.000 0.858 151 R HN 0.500 nan 8.270 nan 0.000 0.439 152 E N 0.343 120.588 120.200 0.075 0.000 2.016 152 E HA -0.147 4.198 4.350 -0.008 0.000 0.190 152 E C 2.165 178.819 176.600 0.090 0.000 0.985 152 E CA 1.389 57.848 56.400 0.098 0.000 0.802 152 E CB -0.100 29.697 29.700 0.161 0.000 0.762 152 E HN 0.333 nan 8.360 nan 0.000 0.448 153 L N 0.534 121.787 121.223 0.050 0.000 2.141 153 L HA -0.117 4.219 4.340 -0.008 0.000 0.209 153 L C 2.272 179.193 176.870 0.085 0.000 1.094 153 L CA 0.782 55.613 54.840 -0.015 0.000 0.763 153 L CB -0.161 41.678 42.059 -0.367 0.000 0.908 153 L HN 0.024 nan 8.230 nan 0.000 0.437 154 R N 0.425 120.990 120.500 0.109 0.000 2.317 154 R HA 0.076 4.412 4.340 -0.008 0.000 0.208 154 R C 0.032 176.399 176.300 0.112 0.000 0.914 154 R CA -0.039 56.146 56.100 0.141 0.000 1.060 154 R CB 0.011 30.409 30.300 0.164 0.000 1.015 154 R HN 0.263 nan 8.270 nan 0.000 0.498 155 K N 1.067 121.523 120.400 0.093 0.000 3.653 155 K HA -0.163 4.152 4.320 -0.008 0.000 0.275 155 K C -0.661 175.982 176.600 0.072 0.000 0.962 155 K CA 0.553 56.885 56.287 0.076 0.000 0.773 155 K CB -1.714 30.828 32.500 0.070 0.000 1.463 155 K HN 0.208 nan 8.250 nan 0.000 0.450 156 I N 1.547 122.160 120.570 0.072 0.000 2.307 156 I HA -0.016 4.149 4.170 -0.008 0.000 0.287 156 I C 1.624 177.771 176.117 0.050 0.000 1.054 156 I CA -0.187 61.152 61.300 0.065 0.000 1.218 156 I CB 1.351 39.394 38.000 0.071 0.000 1.398 156 I HN 0.327 nan 8.210 nan 0.000 0.475 157 S N 3.353 119.080 115.700 0.045 0.000 2.402 157 S HA -0.020 4.446 4.470 -0.008 0.000 0.229 157 S C 0.650 175.267 174.600 0.029 0.000 1.021 157 S CA 0.545 58.766 58.200 0.035 0.000 0.974 157 S CB 0.028 63.247 63.200 0.032 0.000 0.800 157 S HN 0.704 nan 8.310 nan 0.000 0.484 158 E N 0.015 120.233 120.200 0.030 0.000 2.331 158 E HA 0.628 4.974 4.350 -0.008 0.000 0.275 158 E C -1.226 175.388 176.600 0.022 0.000 0.895 158 E CA -0.771 55.642 56.400 0.023 0.000 0.753 158 E CB 1.857 31.570 29.700 0.021 0.000 1.216 158 E HN 0.306 nan 8.360 nan 0.000 0.434 159 R N 3.932 124.441 120.500 0.014 0.000 2.538 159 R HA 0.456 4.791 4.340 -0.008 0.000 0.292 159 R C -2.518 173.784 176.300 0.003 0.000 1.008 159 R CA -1.465 54.641 56.100 0.009 0.000 0.896 159 R CB 1.107 31.409 30.300 0.004 0.000 1.187 159 R HN 0.348 nan 8.270 nan 0.000 0.440 160 P HA 0.275 nan 4.420 nan 0.000 0.272 160 P C -2.611 174.685 177.300 -0.006 0.000 1.223 160 P CA -1.285 61.815 63.100 -0.001 0.000 0.784 160 P CB 0.097 31.797 31.700 -0.000 0.000 0.923 161 P HA 0.055 nan 4.420 nan 0.000 0.265 161 P C -0.106 177.188 177.300 -0.010 0.000 1.187 161 P CA 0.458 63.553 63.100 -0.008 0.000 0.766 161 P CB 0.287 31.984 31.700 -0.005 0.000 0.820 162 Q N 2.509 122.300 119.800 -0.014 0.000 2.241 162 Q HA 0.484 4.819 4.340 -0.008 0.000 0.262 162 Q C -2.033 173.960 176.000 -0.011 0.000 1.014 162 Q CA -1.832 53.962 55.803 -0.016 0.000 0.885 162 Q CB -0.136 28.587 28.738 -0.026 0.000 1.311 162 Q HN 0.341 nan 8.270 nan 0.000 0.461 163 P HA 0.053 nan 4.420 nan 0.000 0.270 163 P C -0.440 176.864 177.300 0.006 0.000 1.223 163 P CA -0.249 62.850 63.100 -0.001 0.000 0.785 163 P CB 0.539 32.237 31.700 -0.002 0.000 0.923 164 E N 0.986 121.200 120.200 0.022 0.000 2.413 164 E HA 0.035 4.380 4.350 -0.008 0.000 0.263 164 E C -0.262 176.370 176.600 0.053 0.000 1.015 164 E CA -0.682 55.745 56.400 0.047 0.000 0.916 164 E CB 0.287 30.035 29.700 0.080 0.000 0.947 164 E HN 0.302 nan 8.360 nan 0.000 0.440 165 L N 5.867 127.124 121.223 0.058 0.000 2.706 165 L HA -0.123 4.213 4.340 -0.008 0.000 0.282 165 L C 1.007 177.935 176.870 0.096 0.000 1.219 165 L CA 0.661 55.534 54.840 0.056 0.000 0.935 165 L CB 0.665 42.758 42.059 0.057 0.000 1.204 165 L HN 0.681 nan 8.230 nan 0.000 0.491 166 V N 4.709 124.657 119.914 0.056 0.000 2.282 166 V HA -0.336 3.780 4.120 -0.008 0.000 0.249 166 V C 2.064 178.232 176.094 0.124 0.000 1.057 166 V CA 2.739 65.078 62.300 0.064 0.000 1.032 166 V CB -0.447 31.394 31.823 0.031 0.000 0.645 166 V HN 1.128 nan 8.190 nan 0.000 0.447 167 T N -0.769 113.877 114.554 0.152 0.000 2.685 167 T HA -0.286 4.060 4.350 -0.008 0.000 0.268 167 T C 1.672 176.593 174.700 0.369 0.000 1.034 167 T CA 2.510 64.784 62.100 0.289 0.000 1.149 167 T CB -0.506 68.533 68.868 0.285 0.000 0.860 167 T HN 0.688 nan 8.240 nan 0.000 0.449 168 Y N 2.039 122.401 120.300 0.103 0.000 2.263 168 Y HA 0.013 4.558 4.550 -0.008 0.000 0.292 168 Y C 2.449 178.323 175.900 -0.044 0.000 1.130 168 Y CA 0.709 58.809 58.100 -0.001 0.000 1.179 168 Y CB -0.194 38.257 38.460 -0.015 0.000 0.998 168 Y HN 0.065 nan 8.280 nan 0.000 0.532 169 R N -0.357 120.139 120.500 -0.006 0.000 2.103 169 R HA -0.191 4.144 4.340 -0.008 0.000 0.242 169 R C 2.178 178.399 176.300 -0.133 0.000 1.142 169 R CA 1.451 57.494 56.100 -0.095 0.000 0.960 169 R CB -0.295 29.997 30.300 -0.012 0.000 0.858 169 R HN 0.228 nan 8.270 nan 0.000 0.439 170 R N 0.873 121.360 120.500 -0.021 0.000 2.073 170 R HA -0.107 4.229 4.340 -0.008 0.000 0.234 170 R C 2.325 178.531 176.300 -0.157 0.000 1.134 170 R CA 0.934 57.060 56.100 0.043 0.000 0.952 170 R CB -1.081 29.391 30.300 0.286 0.000 0.850 170 R HN 0.195 nan 8.270 nan 0.000 0.433 171 L N 1.558 122.498 121.223 -0.472 0.000 2.012 171 L HA -0.140 4.196 4.340 -0.008 0.000 0.210 171 L C 2.394 178.809 176.870 -0.757 0.000 1.073 171 L CA 1.738 55.894 54.840 -1.141 0.000 0.748 171 L CB -0.500 40.677 42.059 -1.470 0.000 0.891 171 L HN 0.015 nan 8.230 nan 0.000 0.431 172 R N -0.948 119.112 120.500 -0.733 0.000 2.113 172 R HA -0.190 4.146 4.340 -0.008 0.000 0.244 172 R C 2.301 178.399 176.300 -0.336 0.000 1.142 172 R CA 1.691 57.460 56.100 -0.552 0.000 0.953 172 R CB -0.333 29.663 30.300 -0.507 0.000 0.860 172 R HN 0.308 nan 8.270 nan 0.000 0.438 173 R N 0.238 120.580 120.500 -0.263 0.000 2.120 173 R HA -0.099 4.236 4.340 -0.008 0.000 0.234 173 R C 2.343 178.551 176.300 -0.154 0.000 1.123 173 R CA 1.435 57.437 56.100 -0.163 0.000 0.975 173 R CB -0.978 29.261 30.300 -0.100 0.000 0.866 173 R HN 0.362 nan 8.270 nan 0.000 0.446 174 V N -1.419 118.374 119.914 -0.201 0.000 2.488 174 V HA -0.051 4.065 4.120 -0.008 0.000 0.246 174 V C 2.151 178.128 176.094 -0.195 0.000 1.046 174 V CA 1.129 63.331 62.300 -0.164 0.000 1.053 174 V CB -0.586 31.165 31.823 -0.121 0.000 0.679 174 V HN 0.100 nan 8.190 nan 0.000 0.458 175 L N 0.925 121.988 121.223 -0.268 0.000 2.131 175 L HA -0.047 4.289 4.340 -0.008 0.000 0.210 175 L C 3.082 179.848 176.870 -0.173 0.000 1.092 175 L CA 1.530 56.232 54.840 -0.230 0.000 0.759 175 L CB -0.963 40.942 42.059 -0.258 0.000 0.903 175 L HN 0.456 nan 8.230 nan 0.000 0.435 176 A N -0.247 122.477 122.820 -0.160 0.000 1.986 176 A HA -0.222 4.094 4.320 -0.008 0.000 0.220 176 A C 1.572 179.097 177.584 -0.099 0.000 1.171 176 A CA 1.908 53.874 52.037 -0.119 0.000 0.640 176 A CB -0.393 18.542 19.000 -0.107 0.000 0.811 176 A HN 0.379 nan 8.150 nan 0.000 0.451 177 D N -0.922 119.419 120.400 -0.099 0.000 2.336 177 D HA 0.194 4.829 4.640 -0.008 0.000 0.228 177 D C -0.111 176.130 176.300 -0.099 0.000 1.120 177 D CA 0.344 54.295 54.000 -0.082 0.000 0.839 177 D CB 0.092 40.854 40.800 -0.064 0.000 0.932 177 D HN 0.428 nan 8.370 nan 0.000 0.509 178 M N 1.466 120.989 119.600 -0.128 0.000 2.065 178 M HA 0.182 4.657 4.480 -0.008 0.000 0.332 178 M C -1.698 174.506 176.300 -0.160 0.000 0.988 178 M CA -1.744 53.454 55.300 -0.171 0.000 0.944 178 M CB 2.637 35.105 32.600 -0.220 0.000 1.357 178 M HN -0.274 nan 8.290 nan 0.000 0.388 179 P HA -0.103 nan 4.420 nan 0.000 0.220 179 P C -0.496 176.741 177.300 -0.105 0.000 1.148 179 P CA 1.168 64.214 63.100 -0.091 0.000 0.803 179 P CB 0.226 31.896 31.700 -0.051 0.000 0.782 180 E N -0.095 119.996 120.200 -0.182 0.000 2.216 180 E HA 0.125 4.470 4.350 -0.008 0.000 0.279 180 E C 0.711 177.155 176.600 -0.259 0.000 0.997 180 E CA -0.535 55.756 56.400 -0.182 0.000 0.817 180 E CB 1.148 30.738 29.700 -0.184 0.000 1.096 180 E HN -0.161 nan 8.360 nan 0.000 0.393 181 Q N 3.799 123.543 119.800 -0.093 0.000 2.135 181 Q HA -0.180 4.156 4.340 -0.008 0.000 0.204 181 Q C 1.685 177.657 176.000 -0.046 0.000 0.981 181 Q CA 2.026 57.791 55.803 -0.064 0.000 0.856 181 Q CB -0.105 28.630 28.738 -0.004 0.000 0.902 181 Q HN 0.866 nan 8.270 nan 0.000 0.425 182 W N 0.159 121.463 121.300 0.006 0.000 2.338 182 W HA -0.175 4.480 4.660 -0.008 0.000 0.304 182 W C 1.364 177.927 176.519 0.073 0.000 1.212 182 W CA 1.455 58.819 57.345 0.032 0.000 1.264 182 W CB -0.749 28.732 29.460 0.035 0.000 1.142 182 W HN 0.332 nan 8.180 nan 0.000 0.512 183 E N 0.806 120.405 120.200 -1.002 0.000 2.112 183 E HA -0.131 4.214 4.350 -0.008 0.000 0.190 183 E C 2.435 178.825 176.600 -0.351 0.000 0.979 183 E CA 0.730 56.509 56.400 -1.035 0.000 0.814 183 E CB -0.104 28.706 29.700 -1.482 0.000 0.762 183 E HN 0.225 nan 8.360 nan 0.000 0.460 184 R N 0.632 120.962 120.500 -0.283 0.000 2.096 184 R HA -0.115 4.220 4.340 -0.008 0.000 0.235 184 R C 1.767 178.055 176.300 -0.019 0.000 1.127 184 R CA 1.374 57.387 56.100 -0.145 0.000 0.968 184 R CB -0.150 30.065 30.300 -0.143 0.000 0.861 184 R HN 0.193 nan 8.270 nan 0.000 0.440 185 D N 0.752 121.181 120.400 0.048 0.000 2.117 185 D HA -0.121 4.514 4.640 -0.008 0.000 0.197 185 D C 1.898 178.430 176.300 0.388 0.000 0.987 185 D CA 0.900 55.017 54.000 0.194 0.000 0.829 185 D CB -0.058 40.814 40.800 0.120 0.000 0.961 185 D HN 0.069 nan 8.370 nan 0.000 0.460 186 I N 1.123 121.892 120.570 0.331 0.000 2.226 186 I HA -0.187 3.978 4.170 -0.008 0.000 0.245 186 I C 2.415 178.639 176.117 0.178 0.000 1.100 186 I CA 0.719 62.180 61.300 0.268 0.000 1.374 186 I CB -1.256 36.901 38.000 0.261 0.000 1.057 186 I HN -0.111 nan 8.210 nan 0.000 0.413 187 A N 0.459 123.357 122.820 0.130 0.000 1.898 187 A HA -0.111 4.204 4.320 -0.008 0.000 0.216 187 A C 2.554 180.265 177.584 0.211 0.000 1.181 187 A CA 1.477 53.617 52.037 0.171 0.000 0.620 187 A CB -0.891 18.109 19.000 0.001 0.000 0.819 187 A HN 0.226 nan 8.150 nan 0.000 0.442 188 V N -0.099 119.886 119.914 0.118 0.000 2.287 188 V HA -0.256 3.860 4.120 -0.008 0.000 0.248 188 V C 2.518 178.720 176.094 0.179 0.000 1.053 188 V CA 2.073 64.450 62.300 0.130 0.000 1.027 188 V CB -0.831 31.052 31.823 0.100 0.000 0.646 188 V HN 0.627 nan 8.190 nan 0.000 0.447 189 L N 0.027 121.358 121.223 0.181 0.000 2.012 189 L HA -0.143 4.192 4.340 -0.008 0.000 0.210 189 L C 2.331 179.224 176.870 0.038 0.000 1.073 189 L CA 2.029 56.915 54.840 0.076 0.000 0.748 189 L CB -0.559 41.438 42.059 -0.104 0.000 0.891 189 L HN 0.133 nan 8.230 nan 0.000 0.431 190 V N -1.403 118.566 119.914 0.092 0.000 2.358 190 V HA -0.281 3.835 4.120 -0.008 0.000 0.246 190 V C 2.296 178.438 176.094 0.079 0.000 1.047 190 V CA 1.948 64.283 62.300 0.058 0.000 1.035 190 V CB -0.855 31.011 31.823 0.072 0.000 0.658 190 V HN 0.617 nan 8.190 nan 0.000 0.452 191 W N 0.803 122.083 121.300 -0.033 0.000 2.358 191 W HA -0.140 4.516 4.660 -0.007 0.000 0.303 191 W C 2.371 178.862 176.519 -0.047 0.000 1.208 191 W CA 1.697 59.035 57.345 -0.012 0.000 1.274 191 W CB -0.630 28.850 29.460 0.033 0.000 1.138 191 W HN 0.405 nan 8.180 nan 0.000 0.515 192 G N 0.136 109.019 108.800 0.138 0.000 2.421 192 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.216 192 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.216 192 G C 1.658 176.471 174.900 -0.145 0.000 1.171 192 G CA 1.615 46.680 45.100 -0.059 0.000 0.775 192 G HN 0.277 nan 8.290 nan 0.000 0.543 193 A N 0.010 122.759 122.820 -0.117 0.000 1.902 193 A HA 0.076 4.391 4.320 -0.008 0.000 0.217 193 A C 2.611 180.097 177.584 -0.163 0.000 1.181 193 A CA 1.840 53.800 52.037 -0.127 0.000 0.623 193 A CB -0.636 18.299 19.000 -0.109 0.000 0.818 193 A HN 0.261 nan 8.150 nan 0.000 0.443 194 V N -0.225 119.569 119.914 -0.199 0.000 2.295 194 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 194 V C 3.066 178.878 176.094 -0.470 0.000 1.049 194 V CA 1.940 64.066 62.300 -0.291 0.000 1.024 194 V CB -1.168 30.465 31.823 -0.316 0.000 0.648 194 V HN 0.623 nan 8.190 nan 0.000 0.447 195 A N -0.489 122.085 122.820 -0.410 0.000 1.877 195 A HA -0.204 4.111 4.320 -0.008 0.000 0.216 195 A C 2.182 179.530 177.584 -0.394 0.000 1.186 195 A CA 1.681 53.394 52.037 -0.540 0.000 0.620 195 A CB -0.435 18.541 19.000 -0.041 0.000 0.822 195 A HN 0.514 nan 8.150 nan 0.000 0.443 196 E N -0.271 119.814 120.200 -0.192 0.000 2.106 196 E HA -0.131 4.214 4.350 -0.008 0.000 0.192 196 E C 2.259 178.825 176.600 -0.058 0.000 0.984 196 E CA 1.826 58.203 56.400 -0.038 0.000 0.806 196 E CB -0.729 28.992 29.700 0.036 0.000 0.750 196 E HN 0.839 nan 8.360 nan 0.000 0.458 197 T N -2.669 111.801 114.554 -0.139 0.000 3.043 197 T HA -0.011 4.335 4.350 -0.008 0.000 0.263 197 T C 2.083 176.697 174.700 -0.144 0.000 1.094 197 T CA 0.573 62.611 62.100 -0.104 0.000 1.127 197 T CB -0.294 68.516 68.868 -0.096 0.000 0.905 197 T HN 0.075 nan 8.240 nan 0.000 0.490 198 C N 0.146 119.257 119.300 -0.315 0.000 3.065 198 C HA 0.503 4.958 4.460 -0.008 0.000 0.285 198 C C 2.313 177.183 174.990 -0.201 0.000 1.257 198 C CA -0.924 57.904 59.018 -0.317 0.000 1.691 198 C CB -1.232 26.196 27.740 -0.520 0.000 2.089 198 C HN 0.632 nan 8.230 nan 0.000 0.630 199 I N 2.316 122.753 120.570 -0.222 0.000 2.335 199 I HA -0.233 3.932 4.170 -0.008 0.000 0.251 199 I C 1.907 178.055 176.117 0.051 0.000 1.129 199 I CA 1.568 62.923 61.300 0.092 0.000 1.402 199 I CB -0.142 37.883 38.000 0.040 0.000 1.069 199 I HN 0.332 nan 8.210 nan 0.000 0.424 200 N N 1.229 119.927 118.700 -0.004 0.000 2.258 200 N HA -0.163 4.573 4.740 -0.008 0.000 0.187 200 N C 1.702 177.228 175.510 0.027 0.000 1.012 200 N CA 1.427 54.475 53.050 -0.004 0.000 0.870 200 N CB -0.289 38.195 38.487 -0.004 0.000 0.977 200 N HN 0.524 nan 8.380 nan 0.000 0.434 201 A N -0.105 122.750 122.820 0.058 0.000 1.930 201 A HA 0.022 4.337 4.320 -0.008 0.000 0.215 201 A C 2.105 179.733 177.584 0.073 0.000 1.176 201 A CA 0.637 52.706 52.037 0.053 0.000 0.632 201 A CB -0.532 18.496 19.000 0.046 0.000 0.819 201 A HN 0.259 nan 8.150 nan 0.000 0.445 202 L N -0.214 121.082 121.223 0.121 0.000 2.056 202 L HA -0.038 4.297 4.340 -0.008 0.000 0.207 202 L C 2.156 179.125 176.870 0.165 0.000 1.078 202 L CA 1.592 56.478 54.840 0.077 0.000 0.749 202 L CB -0.387 41.650 42.059 -0.037 0.000 0.901 202 L HN 0.371 nan 8.230 nan 0.000 0.433 203 L N -0.589 120.702 121.223 0.114 0.000 2.141 203 L HA -0.081 4.255 4.340 -0.008 0.000 0.209 203 L C 2.609 179.558 176.870 0.133 0.000 1.094 203 L CA 0.960 55.898 54.840 0.164 0.000 0.763 203 L CB -0.902 41.170 42.059 0.021 0.000 0.908 203 L HN 0.330 nan 8.230 nan 0.000 0.437 204 A N 0.048 122.912 122.820 0.073 0.000 2.067 204 A HA -0.083 4.233 4.320 -0.008 0.000 0.219 204 A C 2.238 179.834 177.584 0.021 0.000 1.158 204 A CA 0.966 53.025 52.037 0.036 0.000 0.661 204 A CB -0.569 18.440 19.000 0.015 0.000 0.801 204 A HN 0.374 nan 8.150 nan 0.000 0.452 205 L N -1.485 119.764 121.223 0.043 0.000 2.083 205 L HA -0.173 4.163 4.340 -0.008 0.000 0.209 205 L C 2.085 178.906 176.870 -0.082 0.000 1.083 205 L CA 0.799 55.633 54.840 -0.010 0.000 0.752 205 L CB -0.372 41.709 42.059 0.037 0.000 0.899 205 L HN 0.307 nan 8.230 nan 0.000 0.433 206 L N -1.158 120.031 121.223 -0.056 0.000 2.425 206 L HA 0.197 4.532 4.340 -0.008 0.000 0.215 206 L C 2.579 179.423 176.870 -0.045 0.000 1.065 206 L CA 1.207 55.976 54.840 -0.118 0.000 0.842 206 L CB -0.997 40.958 42.059 -0.174 0.000 1.033 206 L HN 0.022 nan 8.230 nan 0.000 0.474 207 A N 0.121 122.949 122.820 0.014 0.000 1.940 207 A HA -0.190 4.126 4.320 -0.008 0.000 0.219 207 A C 2.130 179.710 177.584 -0.006 0.000 1.176 207 A CA 1.609 53.661 52.037 0.025 0.000 0.631 207 A CB -0.357 18.669 19.000 0.043 0.000 0.814 207 A HN 0.428 nan 8.150 nan 0.000 0.446 208 R N -0.508 119.978 120.500 -0.022 0.000 2.432 208 R HA 0.124 4.460 4.340 -0.008 0.000 0.260 208 R C -0.478 175.791 176.300 -0.052 0.000 0.935 208 R CA -0.150 55.931 56.100 -0.031 0.000 1.080 208 R CB 0.208 30.493 30.300 -0.025 0.000 1.155 208 R HN 0.384 nan 8.270 nan 0.000 0.531 209 D N 1.096 121.452 120.400 -0.073 0.000 2.352 209 D HA 0.116 4.752 4.640 -0.008 0.000 0.245 209 D C 0.404 176.647 176.300 -0.095 0.000 1.224 209 D CA 0.022 53.964 54.000 -0.097 0.000 0.879 209 D CB 1.333 42.048 40.800 -0.140 0.000 1.057 209 D HN 0.190 nan 8.370 nan 0.000 0.491 210 A N 2.898 125.669 122.820 -0.082 0.000 2.251 210 A HA -0.042 4.274 4.320 -0.008 0.000 0.209 210 A C 1.802 179.331 177.584 -0.091 0.000 1.187 210 A CA 0.688 52.678 52.037 -0.079 0.000 0.823 210 A CB -0.105 18.859 19.000 -0.060 0.000 0.846 210 A HN 0.615 nan 8.150 nan 0.000 0.486 211 T N -1.667 112.826 114.554 -0.102 0.000 3.057 211 T HA 0.294 4.639 4.350 -0.008 0.000 0.254 211 T C 0.885 175.504 174.700 -0.134 0.000 1.094 211 T CA 0.390 62.427 62.100 -0.105 0.000 1.088 211 T CB -0.637 68.177 68.868 -0.090 0.000 0.934 211 T HN 0.515 nan 8.240 nan 0.000 0.497 212 I N -1.431 119.038 120.570 -0.168 0.000 3.062 212 I HA 0.484 4.650 4.170 -0.008 0.000 0.318 212 I C -0.228 175.706 176.117 -0.305 0.000 1.026 212 I CA -1.502 59.661 61.300 -0.227 0.000 1.096 212 I CB 0.678 38.532 38.000 -0.243 0.000 1.348 212 I HN -0.183 nan 8.210 nan 0.000 0.543 213 Q N 1.879 121.385 119.800 -0.491 0.000 2.398 213 Q HA -0.030 4.305 4.340 -0.008 0.000 0.329 213 Q C -1.795 173.935 176.000 -0.450 0.000 1.079 213 Q CA -0.555 54.887 55.803 -0.602 0.000 1.041 213 Q CB 0.335 28.341 28.738 -1.220 0.000 1.084 213 Q HN 0.466 nan 8.270 nan 0.000 0.386 214 P HA -0.208 nan 4.420 nan 0.000 0.216 214 P C 1.408 178.642 177.300 -0.109 0.000 1.150 214 P CA 1.116 64.127 63.100 -0.149 0.000 0.843 214 P CB -0.003 31.642 31.700 -0.093 0.000 0.787 215 M N -0.982 118.554 119.600 -0.106 0.000 2.149 215 M HA -0.223 4.252 4.480 -0.008 0.000 0.261 215 M C 1.789 178.151 176.300 0.103 0.000 1.064 215 M CA 2.091 57.396 55.300 0.008 0.000 1.102 215 M CB -1.148 31.479 32.600 0.045 0.000 1.369 215 M HN 0.170 nan 8.290 nan 0.000 0.408 216 H N -0.681 118.255 119.070 -0.223 0.000 2.326 216 H HA -0.075 4.477 4.556 -0.007 0.000 0.301 216 H C 2.266 177.525 175.328 -0.114 0.000 1.081 216 H CA 1.587 57.436 56.048 -0.332 0.000 1.334 216 H CB -0.087 29.096 29.762 -0.965 0.000 1.385 216 H HN 0.543 nan 8.280 nan 0.000 0.504 217 S N 1.217 116.912 115.700 -0.009 0.000 2.402 217 S HA -0.127 4.338 4.470 -0.008 0.000 0.229 217 S C 2.157 176.777 174.600 0.033 0.000 1.021 217 S CA 0.819 59.018 58.200 -0.002 0.000 0.974 217 S CB -0.431 62.741 63.200 -0.047 0.000 0.800 217 S HN 0.190 nan 8.310 nan 0.000 0.484 218 L N 2.998 124.238 121.223 0.027 0.000 1.994 218 L HA 0.021 4.357 4.340 -0.008 0.000 0.208 218 L C 2.279 179.188 176.870 0.064 0.000 1.071 218 L CA 1.914 56.776 54.840 0.038 0.000 0.745 218 L CB -0.801 41.273 42.059 0.024 0.000 0.892 218 L HN 0.553 nan 8.230 nan 0.000 0.431 219 I N -2.577 118.038 120.570 0.075 0.000 2.315 219 I HA -0.169 3.996 4.170 -0.008 0.000 0.248 219 I C 2.247 178.424 176.117 0.100 0.000 1.117 219 I CA 1.700 63.024 61.300 0.040 0.000 1.404 219 I CB -1.361 36.597 38.000 -0.070 0.000 1.071 219 I HN 0.403 nan 8.210 nan 0.000 0.419 220 T N -1.806 112.859 114.554 0.186 0.000 2.821 220 T HA -0.112 4.233 4.350 -0.008 0.000 0.267 220 T C 1.825 176.621 174.700 0.160 0.000 1.046 220 T CA 1.818 64.068 62.100 0.250 0.000 1.139 220 T CB -1.260 67.775 68.868 0.277 0.000 0.871 220 T HN 0.401 nan 8.240 nan 0.000 0.454 221 T N 2.489 117.107 114.554 0.108 0.000 2.684 221 T HA 0.031 4.376 4.350 -0.008 0.000 0.267 221 T C 1.871 176.624 174.700 0.088 0.000 1.036 221 T CA 1.379 63.525 62.100 0.077 0.000 1.148 221 T CB -0.545 68.354 68.868 0.051 0.000 0.863 221 T HN 0.312 nan 8.240 nan 0.000 0.436 222 L N -0.409 120.877 121.223 0.106 0.000 2.056 222 L HA -0.085 4.250 4.340 -0.008 0.000 0.207 222 L C 2.506 179.466 176.870 0.150 0.000 1.078 222 L CA 1.504 56.420 54.840 0.128 0.000 0.749 222 L CB -0.593 41.559 42.059 0.155 0.000 0.901 222 L HN 0.451 nan 8.230 nan 0.000 0.433 223 H N 0.159 119.218 119.070 -0.018 0.000 2.293 223 H HA -0.220 4.331 4.556 -0.008 0.000 0.300 223 H C 2.445 177.681 175.328 -0.153 0.000 1.082 223 H CA 1.536 57.455 56.048 -0.216 0.000 1.308 223 H CB 0.212 29.911 29.762 -0.106 0.000 1.375 223 H HN 0.214 nan 8.280 nan 0.000 0.495 224 L N 0.880 122.135 121.223 0.054 0.000 2.013 224 L HA -0.256 4.080 4.340 -0.008 0.000 0.212 224 L C 2.799 179.676 176.870 0.012 0.000 1.073 224 L CA 1.778 56.613 54.840 -0.009 0.000 0.753 224 L CB -0.373 41.696 42.059 0.017 0.000 0.890 224 L HN 0.305 nan 8.230 nan 0.000 0.432 225 R N -0.318 120.208 120.500 0.043 0.000 2.091 225 R HA -0.214 4.121 4.340 -0.008 0.000 0.238 225 R C 1.821 178.154 176.300 0.054 0.000 1.136 225 R CA 2.146 58.275 56.100 0.048 0.000 0.959 225 R CB -0.364 29.970 30.300 0.055 0.000 0.856 225 R HN 0.453 nan 8.270 nan 0.000 0.437 226 D N 0.492 120.936 120.400 0.074 0.000 2.117 226 D HA -0.141 4.495 4.640 -0.008 0.000 0.197 226 D C 1.776 177.983 176.300 -0.155 0.000 0.987 226 D CA 1.083 55.115 54.000 0.053 0.000 0.829 226 D CB -0.159 40.789 40.800 0.247 0.000 0.961 226 D HN 0.306 nan 8.370 nan 0.000 0.460 227 E N 0.202 120.320 120.200 -0.138 0.000 2.274 227 E HA -0.061 4.284 4.350 -0.008 0.000 0.194 227 E C 2.013 178.623 176.600 0.016 0.000 0.996 227 E CA 0.504 56.833 56.400 -0.117 0.000 0.840 227 E CB -0.377 29.273 29.700 -0.082 0.000 0.772 227 E HN 0.276 nan 8.360 nan 0.000 0.491 228 T N 1.414 115.981 114.554 0.021 0.000 2.684 228 T HA -0.168 4.177 4.350 -0.008 0.000 0.267 228 T C 1.983 176.736 174.700 0.088 0.000 1.036 228 T CA 1.700 63.829 62.100 0.048 0.000 1.148 228 T CB -0.180 68.711 68.868 0.039 0.000 0.863 228 T HN 0.303 nan 8.240 nan 0.000 0.436 229 A N 0.941 123.830 122.820 0.114 0.000 1.898 229 A HA -0.133 4.182 4.320 -0.008 0.000 0.216 229 A C 1.968 179.715 177.584 0.271 0.000 1.181 229 A CA 1.468 53.613 52.037 0.179 0.000 0.620 229 A CB -0.895 18.238 19.000 0.220 0.000 0.819 229 A HN 0.695 nan 8.150 nan 0.000 0.442 230 H N -1.035 118.135 119.070 0.166 0.000 2.353 230 H HA -0.109 4.443 4.556 -0.007 0.000 0.300 230 H C 2.460 177.880 175.328 0.154 0.000 1.090 230 H CA 0.422 56.589 56.048 0.198 0.000 1.327 230 H CB -0.072 29.863 29.762 0.289 0.000 1.383 230 H HN 0.553 nan 8.280 nan 0.000 0.508 231 G N 0.302 109.242 108.800 0.232 0.000 2.459 231 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.217 231 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.217 231 G C 1.881 176.835 174.900 0.090 0.000 1.183 231 G CA 1.109 46.278 45.100 0.116 0.000 0.776 231 G HN 0.296 nan 8.290 nan 0.000 0.552 232 S N 0.580 116.335 115.700 0.093 0.000 2.368 232 S HA -0.055 4.411 4.470 -0.008 0.000 0.225 232 S C 2.281 176.923 174.600 0.070 0.000 1.030 232 S CA 0.983 59.224 58.200 0.069 0.000 0.999 232 S CB -0.228 63.011 63.200 0.066 0.000 0.844 232 S HN 0.364 nan 8.310 nan 0.000 0.459 233 I N 1.090 121.718 120.570 0.098 0.000 2.163 233 I HA -0.165 4.001 4.170 -0.008 0.000 0.243 233 I C 2.228 178.392 176.117 0.078 0.000 1.085 233 I CA 0.955 62.301 61.300 0.077 0.000 1.347 233 I CB -0.403 37.642 38.000 0.075 0.000 1.044 233 I HN 0.133 nan 8.210 nan 0.000 0.408 234 V N 0.204 120.185 119.914 0.112 0.000 2.343 234 V HA -0.243 3.873 4.120 -0.008 0.000 0.247 234 V C 2.409 178.523 176.094 0.034 0.000 1.051 234 V CA 1.546 63.903 62.300 0.095 0.000 1.036 234 V CB -0.306 31.578 31.823 0.102 0.000 0.654 234 V HN 0.241 nan 8.190 nan 0.000 0.451 235 V N -0.175 119.753 119.914 0.023 0.000 2.287 235 V HA -0.240 3.876 4.120 -0.008 0.000 0.248 235 V C 2.611 178.709 176.094 0.006 0.000 1.053 235 V CA 2.001 64.301 62.300 -0.000 0.000 1.027 235 V CB -0.672 31.151 31.823 -0.001 0.000 0.646 235 V HN 0.548 nan 8.190 nan 0.000 0.447 236 E N 0.049 120.261 120.200 0.019 0.000 2.051 236 E HA -0.159 4.186 4.350 -0.008 0.000 0.192 236 E C 2.308 178.919 176.600 0.017 0.000 0.991 236 E CA 1.312 57.722 56.400 0.017 0.000 0.799 236 E CB -0.668 29.043 29.700 0.017 0.000 0.748 236 E HN 0.493 nan 8.360 nan 0.000 0.449 237 V N 1.063 120.990 119.914 0.021 0.000 2.270 237 V HA -0.203 3.913 4.120 -0.008 0.000 0.245 237 V C 2.597 178.698 176.094 0.011 0.000 1.043 237 V CA 1.391 63.704 62.300 0.021 0.000 1.014 237 V CB -0.558 31.290 31.823 0.042 0.000 0.645 237 V HN 0.056 nan 8.190 nan 0.000 0.447 238 V N 0.182 120.094 119.914 -0.004 0.000 2.407 238 V HA -0.270 3.846 4.120 -0.008 0.000 0.248 238 V C 2.585 178.694 176.094 0.024 0.000 1.055 238 V CA 2.291 64.576 62.300 -0.026 0.000 1.049 238 V CB -0.874 30.910 31.823 -0.066 0.000 0.662 238 V HN 0.511 nan 8.190 nan 0.000 0.455 239 R N 0.168 120.682 120.500 0.024 0.000 2.094 239 R HA -0.221 4.114 4.340 -0.008 0.000 0.239 239 R C 2.313 178.662 176.300 0.083 0.000 1.137 239 R CA 2.093 58.228 56.100 0.059 0.000 0.943 239 R CB -0.233 30.087 30.300 0.033 0.000 0.850 239 R HN 0.513 nan 8.270 nan 0.000 0.433 240 E N 0.721 120.950 120.200 0.048 0.000 2.047 240 E HA -0.170 4.175 4.350 -0.008 0.000 0.191 240 E C 2.201 178.829 176.600 0.045 0.000 0.987 240 E CA 1.085 57.509 56.400 0.039 0.000 0.799 240 E CB -0.270 29.444 29.700 0.024 0.000 0.752 240 E HN 0.439 nan 8.360 nan 0.000 0.449 241 L N -0.169 121.081 121.223 0.045 0.000 2.056 241 L HA -0.176 4.159 4.340 -0.008 0.000 0.207 241 L C 2.620 179.525 176.870 0.058 0.000 1.078 241 L CA 1.196 56.059 54.840 0.038 0.000 0.749 241 L CB -0.604 41.433 42.059 -0.037 0.000 0.901 241 L HN 0.115 nan 8.230 nan 0.000 0.433 242 Y N 1.167 121.436 120.300 -0.051 0.000 2.181 242 Y HA -0.256 4.290 4.550 -0.007 0.000 0.288 242 Y C 2.528 178.419 175.900 -0.016 0.000 1.146 242 Y CA 1.122 59.199 58.100 -0.038 0.000 1.164 242 Y CB -0.338 38.097 38.460 -0.042 0.000 0.982 242 Y HN 0.103 nan 8.280 nan 0.000 0.515 243 A N 0.412 123.221 122.820 -0.019 0.000 1.986 243 A HA -0.216 4.099 4.320 -0.008 0.000 0.220 243 A C 2.178 179.696 177.584 -0.110 0.000 1.171 243 A CA 2.008 53.990 52.037 -0.091 0.000 0.640 243 A CB -0.515 18.481 19.000 -0.006 0.000 0.811 243 A HN 0.568 nan 8.150 nan 0.000 0.451 244 R N -1.655 118.807 120.500 -0.063 0.000 2.334 244 R HA 0.328 4.663 4.340 -0.008 0.000 0.216 244 R C 0.129 176.403 176.300 -0.045 0.000 0.905 244 R CA -0.279 55.798 56.100 -0.040 0.000 1.064 244 R CB 0.052 30.354 30.300 0.004 0.000 1.046 244 R HN 0.465 nan 8.270 nan 0.000 0.508 245 M N 2.127 121.677 119.600 -0.083 0.000 2.240 245 M HA 0.044 4.520 4.480 -0.008 0.000 0.333 245 M C 0.281 176.520 176.300 -0.102 0.000 1.110 245 M CA -0.395 54.870 55.300 -0.057 0.000 1.173 245 M CB 0.627 33.196 32.600 -0.052 0.000 1.458 245 M HN 0.077 nan 8.290 nan 0.000 0.458 246 N N 1.366 120.016 118.700 -0.083 0.000 2.326 246 N HA -0.004 4.731 4.740 -0.008 0.000 0.239 246 N C 0.294 175.732 175.510 -0.120 0.000 1.301 246 N CA -0.136 52.844 53.050 -0.115 0.000 0.909 246 N CB 0.439 38.841 38.487 -0.143 0.000 1.156 246 N HN 0.480 nan 8.380 nan 0.000 0.462 247 E N -0.186 119.946 120.200 -0.113 0.000 2.153 247 E HA -0.182 4.164 4.350 -0.008 0.000 0.194 247 E C 1.497 178.063 176.600 -0.057 0.000 0.988 247 E CA 1.277 57.629 56.400 -0.081 0.000 0.811 247 E CB -0.220 29.442 29.700 -0.063 0.000 0.746 247 E HN 0.626 nan 8.360 nan 0.000 0.466 248 Q N 0.552 120.272 119.800 -0.133 0.000 2.124 248 Q HA -0.106 4.230 4.340 -0.008 0.000 0.202 248 Q C 2.129 178.130 176.000 0.002 0.000 0.977 248 Q CA 1.263 56.974 55.803 -0.154 0.000 0.850 248 Q CB -0.172 28.240 28.738 -0.544 0.000 0.901 248 Q HN 0.358 nan 8.270 nan 0.000 0.429 249 Q N -0.313 119.466 119.800 -0.035 0.000 2.083 249 Q HA -0.054 4.281 4.340 -0.008 0.000 0.198 249 Q C 2.127 178.259 176.000 0.218 0.000 0.969 249 Q CA 0.970 56.898 55.803 0.208 0.000 0.838 249 Q CB -0.019 28.803 28.738 0.139 0.000 0.900 249 Q HN 0.270 nan 8.270 nan 0.000 0.436 250 R N 0.316 120.885 120.500 0.114 0.000 2.083 250 R HA -0.099 4.237 4.340 -0.008 0.000 0.237 250 R C 2.336 178.784 176.300 0.245 0.000 1.137 250 R CA 1.300 57.511 56.100 0.184 0.000 0.951 250 R CB -0.179 30.085 30.300 -0.059 0.000 0.851 250 R HN 0.160 nan 8.270 nan 0.000 0.434 251 R N 0.223 120.822 120.500 0.164 0.000 2.073 251 R HA -0.093 4.243 4.340 -0.008 0.000 0.234 251 R C 2.384 178.784 176.300 0.167 0.000 1.134 251 R CA 1.401 57.590 56.100 0.149 0.000 0.952 251 R CB -0.434 29.938 30.300 0.121 0.000 0.850 251 R HN 0.228 nan 8.270 nan 0.000 0.433 252 A N 1.452 124.411 122.820 0.232 0.000 1.908 252 A HA -0.186 4.130 4.320 -0.008 0.000 0.218 252 A C 2.172 179.852 177.584 0.160 0.000 1.181 252 A CA 1.237 53.404 52.037 0.217 0.000 0.627 252 A CB -0.571 18.620 19.000 0.317 0.000 0.818 252 A HN 0.328 nan 8.150 nan 0.000 0.445 253 L N -0.193 121.136 121.223 0.176 0.000 2.012 253 L HA -0.158 4.178 4.340 -0.008 0.000 0.210 253 L C 2.379 179.272 176.870 0.038 0.000 1.073 253 L CA 1.918 56.822 54.840 0.108 0.000 0.748 253 L CB -0.278 41.862 42.059 0.135 0.000 0.891 253 L HN 0.186 nan 8.230 nan 0.000 0.431 254 V N 0.024 119.971 119.914 0.055 0.000 2.407 254 V HA -0.286 3.829 4.120 -0.008 0.000 0.248 254 V C 2.704 178.799 176.094 0.001 0.000 1.055 254 V CA 2.102 64.404 62.300 0.004 0.000 1.049 254 V CB -0.795 31.052 31.823 0.039 0.000 0.662 254 V HN 0.455 nan 8.190 nan 0.000 0.455 255 R N -0.961 119.561 120.500 0.037 0.000 2.075 255 R HA -0.146 4.189 4.340 -0.008 0.000 0.232 255 R C 2.324 178.636 176.300 0.020 0.000 1.126 255 R CA 1.805 57.923 56.100 0.031 0.000 0.963 255 R CB -0.687 29.648 30.300 0.057 0.000 0.858 255 R HN 0.458 nan 8.270 nan 0.000 0.435 256 C N 0.731 120.057 119.300 0.044 0.000 2.432 256 C HA 0.012 4.468 4.460 -0.008 0.000 0.280 256 C C 2.578 177.513 174.990 -0.090 0.000 1.353 256 C CA 0.233 59.290 59.018 0.066 0.000 1.766 256 C CB -0.896 26.943 27.740 0.165 0.000 1.924 256 C HN 0.419 nan 8.230 nan 0.000 0.509 257 L N 1.654 122.808 121.223 -0.115 0.000 1.971 257 L HA -0.148 4.188 4.340 -0.008 0.000 0.215 257 L C 0.046 176.761 176.870 -0.257 0.000 1.072 257 L CA 2.103 56.824 54.840 -0.197 0.000 0.758 257 L CB -1.888 40.069 42.059 -0.170 0.000 0.889 257 L HN 0.225 nan 8.230 nan 0.000 0.433 258 P HA -0.164 nan 4.420 nan 0.000 0.218 258 P C 1.715 178.870 177.300 -0.242 0.000 1.149 258 P CA 1.626 64.593 63.100 -0.222 0.000 0.817 258 P CB -0.199 31.409 31.700 -0.154 0.000 0.785 259 I N -1.755 118.686 120.570 -0.214 0.000 2.252 259 I HA -0.117 4.049 4.170 -0.008 0.000 0.245 259 I C 2.415 178.198 176.117 -0.556 0.000 1.102 259 I CA 1.574 62.744 61.300 -0.217 0.000 1.385 259 I CB -1.633 36.363 38.000 -0.007 0.000 1.064 259 I HN -0.189 nan 8.210 nan 0.000 0.414 260 A N 1.833 124.037 122.820 -1.026 0.000 1.933 260 A HA -0.101 4.214 4.320 -0.008 0.000 0.218 260 A C 2.349 179.501 177.584 -0.719 0.000 1.175 260 A CA 1.532 52.619 52.037 -1.584 0.000 0.628 260 A CB -0.869 17.355 19.000 -1.294 0.000 0.814 260 A HN 0.465 nan 8.150 nan 0.000 0.444 261 L N -0.180 120.770 121.223 -0.456 0.000 1.976 261 L HA -0.227 4.109 4.340 -0.008 0.000 0.209 261 L C 2.717 179.521 176.870 -0.111 0.000 1.071 261 L CA 2.055 56.727 54.840 -0.279 0.000 0.746 261 L CB -0.536 41.262 42.059 -0.436 0.000 0.890 261 L HN 0.510 nan 8.230 nan 0.000 0.432 262 E N -0.174 119.927 120.200 -0.165 0.000 2.097 262 E HA -0.293 4.052 4.350 -0.008 0.000 0.196 262 E C 2.167 178.784 176.600 0.027 0.000 1.000 262 E CA 1.317 57.696 56.400 -0.035 0.000 0.804 262 E CB -0.408 29.262 29.700 -0.051 0.000 0.740 262 E HN 0.571 nan 8.360 nan 0.000 0.454 263 A N 1.246 124.059 122.820 -0.013 0.000 1.933 263 A HA -0.161 4.154 4.320 -0.008 0.000 0.218 263 A C 1.982 179.634 177.584 0.114 0.000 1.175 263 A CA 1.124 53.221 52.037 0.099 0.000 0.628 263 A CB -0.668 18.486 19.000 0.258 0.000 0.814 263 A HN 0.345 nan 8.150 nan 0.000 0.444 264 F N 0.743 120.665 119.950 -0.047 0.000 2.206 264 F HA 0.111 4.634 4.527 -0.008 0.000 0.298 264 F C 2.236 178.062 175.800 0.043 0.000 1.090 264 F CA 1.233 59.231 58.000 -0.002 0.000 1.323 264 F CB -0.186 38.791 39.000 -0.038 0.000 1.028 264 F HN 0.197 nan 8.300 nan 0.000 0.492 265 A N -0.356 122.501 122.820 0.063 0.000 2.178 265 A HA 0.023 4.339 4.320 -0.008 0.000 0.211 265 A C 0.993 178.544 177.584 -0.056 0.000 1.157 265 A CA -0.099 51.938 52.037 -0.001 0.000 0.780 265 A CB -0.795 18.426 19.000 0.369 0.000 0.828 265 A HN 0.450 nan 8.150 nan 0.000 0.476 266 E N 1.373 121.555 120.200 -0.031 0.000 2.415 266 E HA 0.039 4.384 4.350 -0.008 0.000 0.263 266 E C -0.319 176.255 176.600 -0.043 0.000 0.995 266 E CA -0.177 56.216 56.400 -0.011 0.000 0.915 266 E CB 0.342 30.052 29.700 0.016 0.000 0.951 266 E HN 0.360 nan 8.360 nan 0.000 0.449 267 Q N 2.906 122.694 119.800 -0.020 0.000 2.297 267 Q HA -0.013 4.322 4.340 -0.008 0.000 0.267 267 Q C -0.663 175.334 176.000 -0.006 0.000 1.006 267 Q CA 0.188 55.982 55.803 -0.014 0.000 0.896 267 Q CB 0.939 29.682 28.738 0.007 0.000 1.186 267 Q HN 0.477 nan 8.270 nan 0.000 0.392 268 D N 3.768 124.161 120.400 -0.012 0.000 2.453 268 D HA 0.076 4.711 4.640 -0.008 0.000 0.223 268 D C 0.883 177.183 176.300 0.000 0.000 1.183 268 D CA -0.031 53.966 54.000 -0.006 0.000 0.933 268 D CB 0.262 41.053 40.800 -0.015 0.000 1.038 268 D HN 0.492 nan 8.370 nan 0.000 0.513 269 L N 2.287 123.512 121.223 0.004 0.000 2.201 269 L HA -0.171 4.165 4.340 -0.008 0.000 0.212 269 L C 2.473 179.336 176.870 -0.011 0.000 1.105 269 L CA 0.990 55.831 54.840 0.002 0.000 0.775 269 L CB -0.453 41.607 42.059 0.002 0.000 0.913 269 L HN 0.354 nan 8.230 nan 0.000 0.440 270 S N 0.244 115.939 115.700 -0.010 0.000 2.383 270 S HA -0.151 4.314 4.470 -0.008 0.000 0.227 270 S C 2.199 176.789 174.600 -0.017 0.000 1.026 270 S CA 0.801 58.993 58.200 -0.014 0.000 0.981 270 S CB -0.374 62.820 63.200 -0.010 0.000 0.818 270 S HN 0.343 nan 8.310 nan 0.000 0.472 271 A N 2.237 125.048 122.820 -0.014 0.000 1.902 271 A HA 0.138 4.454 4.320 -0.008 0.000 0.217 271 A C 2.354 179.929 177.584 -0.015 0.000 1.181 271 A CA 1.447 53.474 52.037 -0.017 0.000 0.623 271 A CB -0.907 18.081 19.000 -0.020 0.000 0.818 271 A HN 0.543 nan 8.150 nan 0.000 0.443 272 L N -1.120 120.100 121.223 -0.006 0.000 2.017 272 L HA -0.189 4.147 4.340 -0.008 0.000 0.208 272 L C 2.572 179.410 176.870 -0.053 0.000 1.073 272 L CA 1.304 56.147 54.840 0.005 0.000 0.745 272 L CB -0.672 41.424 42.059 0.062 0.000 0.894 272 L HN 0.453 nan 8.230 nan 0.000 0.432 273 L N -0.032 121.152 121.223 -0.064 0.000 2.013 273 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 273 L C 2.389 179.224 176.870 -0.059 0.000 1.073 273 L CA 1.683 56.475 54.840 -0.081 0.000 0.753 273 L CB -0.607 41.414 42.059 -0.062 0.000 0.890 273 L HN 0.130 nan 8.230 nan 0.000 0.432 274 L N -0.423 120.777 121.223 -0.037 0.000 2.042 274 L HA -0.223 4.113 4.340 -0.008 0.000 0.210 274 L C 2.473 179.331 176.870 -0.021 0.000 1.076 274 L CA 2.133 56.958 54.840 -0.026 0.000 0.749 274 L CB -0.810 41.237 42.059 -0.019 0.000 0.893 274 L HN 0.460 nan 8.230 nan 0.000 0.432 275 E N -0.562 119.626 120.200 -0.019 0.000 2.047 275 E HA -0.184 4.161 4.350 -0.008 0.000 0.191 275 E C 2.152 178.750 176.600 -0.003 0.000 0.987 275 E CA 1.621 58.020 56.400 -0.002 0.000 0.799 275 E CB -0.379 29.328 29.700 0.011 0.000 0.752 275 E HN 0.552 nan 8.360 nan 0.000 0.449 276 L N 0.603 121.799 121.223 -0.045 0.000 2.046 276 L HA -0.191 4.145 4.340 -0.008 0.000 0.208 276 L C 2.064 178.910 176.870 -0.040 0.000 1.077 276 L CA 1.236 56.036 54.840 -0.066 0.000 0.747 276 L CB -0.555 41.389 42.059 -0.191 0.000 0.896 276 L HN 0.163 nan 8.230 nan 0.000 0.432 277 N N 0.221 118.895 118.700 -0.043 0.000 2.223 277 N HA -0.137 4.598 4.740 -0.008 0.000 0.185 277 N C 1.829 177.333 175.510 -0.010 0.000 1.016 277 N CA 1.398 54.432 53.050 -0.027 0.000 0.863 277 N CB -0.306 38.165 38.487 -0.027 0.000 0.983 277 N HN 0.332 nan 8.380 nan 0.000 0.429 278 A N 0.558 123.377 122.820 -0.003 0.000 1.930 278 A HA 0.123 4.438 4.320 -0.008 0.000 0.217 278 A C 1.992 179.587 177.584 0.018 0.000 1.175 278 A CA 1.534 53.578 52.037 0.010 0.000 0.627 278 A CB -0.484 18.525 19.000 0.015 0.000 0.815 278 A HN 0.274 nan 8.150 nan 0.000 0.443 279 A N -1.126 121.705 122.820 0.017 0.000 2.302 279 A HA 0.435 4.750 4.320 -0.008 0.000 0.219 279 A C 1.545 179.122 177.584 -0.012 0.000 1.243 279 A CA 0.871 52.914 52.037 0.009 0.000 0.856 279 A CB -1.260 17.751 19.000 0.019 0.000 0.893 279 A HN 1.813 nan 8.150 nan 0.000 0.491 280 G N 0.310 109.107 108.800 -0.005 0.000 2.356 280 G HA2 -0.218 3.738 3.960 -0.008 0.000 0.296 280 G HA3 -0.218 3.738 3.960 -0.008 0.000 0.296 280 G C 0.011 174.898 174.900 -0.021 0.000 1.022 280 G CA 0.284 45.378 45.100 -0.009 0.000 0.961 280 G HN 0.434 nan 8.290 nan 0.000 0.510 281 I N 0.736 121.292 120.570 -0.023 0.000 2.363 281 I HA 0.153 4.318 4.170 -0.008 0.000 0.292 281 I C 1.268 177.368 176.117 -0.027 0.000 1.075 281 I CA -0.083 61.203 61.300 -0.023 0.000 1.333 281 I CB 0.285 38.283 38.000 -0.003 0.000 1.415 281 I HN 0.190 nan 8.210 nan 0.000 0.502 282 R N 4.289 124.778 120.500 -0.018 0.000 2.442 282 R HA 0.332 4.667 4.340 -0.008 0.000 0.291 282 R C 1.044 177.337 176.300 -0.012 0.000 1.069 282 R CA 0.427 56.519 56.100 -0.013 0.000 1.022 282 R CB 0.465 30.762 30.300 -0.004 0.000 0.976 282 R HN 0.949 nan 8.270 nan 0.000 0.443 283 G N 1.605 110.393 108.800 -0.020 0.000 2.132 283 G HA2 -0.315 3.641 3.960 -0.008 0.000 0.228 283 G HA3 -0.315 3.641 3.960 -0.008 0.000 0.228 283 G C 0.833 175.691 174.900 -0.069 0.000 1.000 283 G CA 0.114 45.201 45.100 -0.022 0.000 0.693 283 G HN 0.732 nan 8.290 nan 0.000 0.515 284 A N 0.370 123.139 122.820 -0.085 0.000 1.908 284 A HA 0.065 4.380 4.320 -0.008 0.000 0.218 284 A C 2.191 179.686 177.584 -0.149 0.000 1.181 284 A CA 2.323 54.275 52.037 -0.142 0.000 0.627 284 A CB -0.372 18.558 19.000 -0.116 0.000 0.818 284 A HN 0.916 nan 8.150 nan 0.000 0.445 285 E N 0.345 120.490 120.200 -0.093 0.000 2.130 285 E HA -0.219 4.127 4.350 -0.008 0.000 0.196 285 E C 1.648 178.203 176.600 -0.075 0.000 0.998 285 E CA 1.592 57.948 56.400 -0.073 0.000 0.806 285 E CB -0.474 29.201 29.700 -0.042 0.000 0.738 285 E HN 0.679 nan 8.360 nan 0.000 0.459 286 E N 0.483 120.639 120.200 -0.074 0.000 2.112 286 E HA 0.023 4.368 4.350 -0.008 0.000 0.190 286 E C 1.858 178.387 176.600 -0.119 0.000 0.979 286 E CA 0.620 56.994 56.400 -0.043 0.000 0.814 286 E CB -0.180 29.528 29.700 0.014 0.000 0.762 286 E HN 0.370 nan 8.360 nan 0.000 0.460 287 I N -0.444 119.934 120.570 -0.321 0.000 2.163 287 I HA -0.260 3.906 4.170 -0.008 0.000 0.243 287 I C 2.059 178.007 176.117 -0.281 0.000 1.085 287 I CA 0.904 61.844 61.300 -0.600 0.000 1.347 287 I CB -0.192 37.378 38.000 -0.718 0.000 1.044 287 I HN 0.023 nan 8.210 nan 0.000 0.408 288 V N 0.694 120.484 119.914 -0.207 0.000 2.591 288 V HA -0.074 4.042 4.120 -0.008 0.000 0.249 288 V C 2.466 178.531 176.094 -0.048 0.000 1.053 288 V CA 1.779 64.010 62.300 -0.115 0.000 1.068 288 V CB -0.865 30.889 31.823 -0.115 0.000 0.689 288 V HN 0.544 nan 8.190 nan 0.000 0.462 289 G N -0.479 108.296 108.800 -0.041 0.000 2.404 289 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.215 289 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.215 289 G C 1.286 176.197 174.900 0.018 0.000 1.174 289 G CA 0.845 45.941 45.100 -0.007 0.000 0.780 289 G HN 0.442 nan 8.290 nan 0.000 0.537 290 D N 0.042 120.464 120.400 0.037 0.000 2.190 290 D HA -0.109 4.526 4.640 -0.008 0.000 0.200 290 D C 2.386 178.731 176.300 0.074 0.000 0.992 290 D CA 0.701 54.751 54.000 0.084 0.000 0.854 290 D CB -0.028 40.884 40.800 0.188 0.000 0.936 290 D HN 0.211 nan 8.370 nan 0.000 0.462 291 L N 0.819 122.074 121.223 0.053 0.000 2.044 291 L HA -0.072 4.263 4.340 -0.008 0.000 0.205 291 L C 2.232 179.129 176.870 0.044 0.000 1.075 291 L CA 1.318 56.194 54.840 0.061 0.000 0.747 291 L CB -0.386 41.714 42.059 0.068 0.000 0.903 291 L HN -0.206 nan 8.230 nan 0.000 0.435 292 R N -0.910 119.608 120.500 0.029 0.000 2.303 292 R HA -0.061 4.274 4.340 -0.008 0.000 0.225 292 R C 1.478 177.794 176.300 0.027 0.000 1.114 292 R CA 1.424 57.539 56.100 0.024 0.000 1.007 292 R CB -0.273 30.036 30.300 0.014 0.000 0.861 292 R HN 0.418 nan 8.270 nan 0.000 0.471 293 S N -1.549 114.171 115.700 0.033 0.000 2.559 293 S HA 0.162 4.628 4.470 -0.008 0.000 0.226 293 S C -0.162 174.459 174.600 0.036 0.000 1.000 293 S CA -0.201 58.018 58.200 0.032 0.000 0.948 293 S CB 1.066 64.286 63.200 0.034 0.000 0.870 293 S HN 0.184 nan 8.310 nan 0.000 0.497 294 T N 3.044 117.623 114.554 0.041 0.000 2.845 294 T HA 0.581 4.926 4.350 -0.008 0.000 0.288 294 T C 0.211 174.931 174.700 0.033 0.000 0.980 294 T CA -0.513 61.611 62.100 0.041 0.000 1.071 294 T CB 1.368 70.267 68.868 0.051 0.000 0.941 294 T HN 0.259 nan 8.240 nan 0.000 0.487 295 A N 1.990 124.827 122.820 0.029 0.000 2.522 295 A HA 0.497 4.812 4.320 -0.008 0.000 0.256 295 A C 1.602 179.202 177.584 0.027 0.000 1.086 295 A CA 0.300 52.353 52.037 0.027 0.000 0.763 295 A CB -1.100 17.914 19.000 0.023 0.000 1.024 295 A HN 1.631 nan 8.150 nan 0.000 0.502 296 G N 1.849 110.667 108.800 0.030 0.000 2.179 296 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.260 296 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.260 296 G C 1.292 176.208 174.900 0.025 0.000 0.977 296 G CA 0.886 46.002 45.100 0.028 0.000 0.641 296 G HN 1.836 nan 8.290 nan 0.000 0.533 297 G N 0.088 108.906 108.800 0.030 0.000 2.443 297 G HA2 0.122 4.077 3.960 -0.008 0.000 0.219 297 G HA3 0.122 4.077 3.960 -0.008 0.000 0.219 297 G C 1.661 176.580 174.900 0.031 0.000 1.131 297 G CA 2.157 47.277 45.100 0.033 0.000 0.775 297 G HN 1.538 nan 8.290 nan 0.000 0.547 298 T N -2.460 112.112 114.554 0.031 0.000 3.144 298 T HA 0.347 4.693 4.350 -0.008 0.000 0.249 298 T C 0.891 175.607 174.700 0.027 0.000 1.089 298 T CA -0.428 61.689 62.100 0.028 0.000 0.989 298 T CB 0.184 69.070 68.868 0.029 0.000 0.992 298 T HN 0.090 nan 8.240 nan 0.000 0.540 299 R N 0.630 121.145 120.500 0.025 0.000 2.343 299 R HA 0.481 4.817 4.340 -0.008 0.000 0.320 299 R C 0.218 176.509 176.300 -0.016 0.000 0.956 299 R CA -0.673 55.438 56.100 0.018 0.000 0.836 299 R CB 1.734 32.060 30.300 0.042 0.000 1.151 299 R HN 0.088 nan 8.270 nan 0.000 0.450 300 L N 3.858 125.056 121.223 -0.042 0.000 2.145 300 L HA 0.169 4.504 4.340 -0.008 0.000 0.201 300 L C 0.084 176.906 176.870 -0.081 0.000 1.075 300 L CA 1.621 56.428 54.840 -0.054 0.000 0.773 300 L CB 0.613 42.623 42.059 -0.082 0.000 0.936 300 L HN 0.237 nan 8.230 nan 0.000 0.451 301 V N 0.772 120.607 119.914 -0.131 0.000 2.427 301 V HA 0.348 4.464 4.120 -0.008 0.000 0.286 301 V C 0.882 176.784 176.094 -0.320 0.000 1.034 301 V CA -0.310 61.886 62.300 -0.173 0.000 0.893 301 V CB 1.417 33.160 31.823 -0.133 0.000 0.982 301 V HN 0.272 nan 8.190 nan 0.000 0.452 302 R N 1.128 121.408 120.500 -0.367 0.000 2.344 302 R HA 0.171 4.507 4.340 -0.008 0.000 0.209 302 R C -0.023 175.885 176.300 -0.654 0.000 0.886 302 R CA -0.128 55.692 56.100 -0.467 0.000 1.040 302 R CB 0.463 30.637 30.300 -0.210 0.000 1.114 302 R HN 0.732 nan 8.270 nan 0.000 0.547 303 D N -0.170 119.929 120.400 -0.503 0.000 2.428 303 D HA 0.063 4.699 4.640 -0.008 0.000 0.221 303 D C -0.444 175.668 176.300 -0.312 0.000 1.123 303 D CA -0.317 53.496 54.000 -0.312 0.000 0.869 303 D CB 0.470 41.187 40.800 -0.138 0.000 1.032 303 D HN -0.061 nan 8.370 nan 0.000 0.506 304 F N 1.569 121.528 119.950 0.015 0.000 2.639 304 F HA 0.074 4.597 4.527 -0.006 0.000 0.300 304 F C 2.438 178.223 175.800 -0.026 0.000 1.109 304 F CA -0.176 57.822 58.000 -0.004 0.000 1.335 304 F CB -0.306 38.687 39.000 -0.012 0.000 1.014 304 F HN 0.367 nan 8.300 nan 0.000 0.537 305 S N -0.225 115.536 115.700 0.102 0.000 2.400 305 S HA -0.169 4.297 4.470 -0.008 0.000 0.232 305 S C 2.422 177.044 174.600 0.037 0.000 1.025 305 S CA 1.529 59.763 58.200 0.058 0.000 0.993 305 S CB -1.017 62.198 63.200 0.026 0.000 0.808 305 S HN 0.390 nan 8.310 nan 0.000 0.478 306 G N 1.290 110.106 108.800 0.026 0.000 2.421 306 G HA2 0.091 4.047 3.960 -0.008 0.000 0.216 306 G HA3 0.091 4.047 3.960 -0.008 0.000 0.216 306 G C 1.716 176.605 174.900 -0.018 0.000 1.171 306 G CA 0.829 45.926 45.100 -0.004 0.000 0.775 306 G HN 0.838 nan 8.290 nan 0.000 0.543 307 A N 0.493 123.306 122.820 -0.012 0.000 1.969 307 A HA 0.072 4.387 4.320 -0.008 0.000 0.218 307 A C 2.325 179.881 177.584 -0.045 0.000 1.169 307 A CA 1.953 53.959 52.037 -0.052 0.000 0.635 307 A CB -0.355 18.604 19.000 -0.068 0.000 0.810 307 A HN 0.284 nan 8.150 nan 0.000 0.445 308 R N 0.517 121.014 120.500 -0.004 0.000 2.083 308 R HA -0.123 4.212 4.340 -0.008 0.000 0.237 308 R C 1.764 178.051 176.300 -0.022 0.000 1.137 308 R CA 1.954 58.048 56.100 -0.010 0.000 0.951 308 R CB -0.283 30.029 30.300 0.022 0.000 0.851 308 R HN 0.361 nan 8.270 nan 0.000 0.434 309 K N 0.066 120.458 120.400 -0.014 0.000 2.148 309 K HA -0.108 4.208 4.320 -0.008 0.000 0.204 309 K C 2.040 178.622 176.600 -0.030 0.000 1.050 309 K CA 1.572 57.849 56.287 -0.016 0.000 0.942 309 K CB -0.530 31.966 32.500 -0.006 0.000 0.724 309 K HN 0.372 nan 8.250 nan 0.000 0.446 310 M N 0.648 120.221 119.600 -0.044 0.000 2.099 310 M HA -0.141 4.335 4.480 -0.008 0.000 0.262 310 M C 1.893 178.140 176.300 -0.088 0.000 1.067 310 M CA 1.347 56.609 55.300 -0.064 0.000 1.124 310 M CB 0.004 32.556 32.600 -0.080 0.000 1.353 310 M HN -0.134 nan 8.290 nan 0.000 0.410 311 V N 1.190 121.048 119.914 -0.093 0.000 2.287 311 V HA -0.294 3.822 4.120 -0.008 0.000 0.248 311 V C 2.065 178.112 176.094 -0.079 0.000 1.053 311 V CA 2.339 64.576 62.300 -0.106 0.000 1.027 311 V CB -0.877 30.886 31.823 -0.100 0.000 0.646 311 V HN 0.559 nan 8.190 nan 0.000 0.447 312 E N -0.547 119.622 120.200 -0.052 0.000 2.049 312 E HA -0.283 4.063 4.350 -0.008 0.000 0.198 312 E C 2.333 178.915 176.600 -0.030 0.000 1.007 312 E CA 1.416 57.796 56.400 -0.033 0.000 0.809 312 E CB -0.229 29.459 29.700 -0.021 0.000 0.749 312 E HN 0.500 nan 8.360 nan 0.000 0.450 313 Q N -0.055 119.725 119.800 -0.033 0.000 2.226 313 Q HA -0.097 4.238 4.340 -0.008 0.000 0.204 313 Q C 1.777 177.764 176.000 -0.022 0.000 0.975 313 Q CA 0.783 56.573 55.803 -0.021 0.000 0.866 313 Q CB 0.043 28.769 28.738 -0.019 0.000 0.915 313 Q HN 0.211 nan 8.270 nan 0.000 0.440 314 L N -0.764 120.423 121.223 -0.060 0.000 2.591 314 L HA 0.160 4.495 4.340 -0.008 0.000 0.228 314 L C 1.078 177.936 176.870 -0.020 0.000 1.133 314 L CA 0.921 55.715 54.840 -0.076 0.000 0.880 314 L CB -0.656 41.239 42.059 -0.273 0.000 1.033 314 L HN 0.311 nan 8.230 nan 0.000 0.450 315 G N 0.023 108.814 108.800 -0.014 0.000 2.221 315 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.265 315 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.265 315 G C 0.712 175.610 174.900 -0.004 0.000 1.041 315 G CA 0.497 45.601 45.100 0.007 0.000 0.807 315 G HN 0.390 nan 8.290 nan 0.000 0.502 316 L N -0.176 121.019 121.223 -0.047 0.000 2.910 316 L HA 0.217 4.552 4.340 -0.008 0.000 0.252 316 L C 1.716 178.557 176.870 -0.048 0.000 1.195 316 L CA 0.168 54.975 54.840 -0.056 0.000 1.003 316 L CB 0.227 42.211 42.059 -0.124 0.000 1.328 316 L HN 0.137 nan 8.230 nan 0.000 0.540 317 D N 0.323 120.701 120.400 -0.035 0.000 2.133 317 D HA -0.242 4.394 4.640 -0.008 0.000 0.192 317 D C 1.274 177.558 176.300 -0.026 0.000 1.001 317 D CA 1.549 55.530 54.000 -0.031 0.000 0.844 317 D CB -0.054 40.734 40.800 -0.019 0.000 0.944 317 D HN 0.233 nan 8.370 nan 0.000 0.447 318 D N -0.469 119.922 120.400 -0.016 0.000 2.333 318 D HA 0.139 4.774 4.640 -0.008 0.000 0.208 318 D C 1.758 178.051 176.300 -0.011 0.000 0.984 318 D CA 0.726 54.719 54.000 -0.011 0.000 0.873 318 D CB 0.064 40.862 40.800 -0.003 0.000 0.935 318 D HN 0.269 nan 8.370 nan 0.000 0.521 319 A N 0.271 123.083 122.820 -0.014 0.000 2.095 319 A HA 0.164 4.480 4.320 -0.008 0.000 0.212 319 A C 0.990 178.559 177.584 -0.025 0.000 1.162 319 A CA 0.196 52.227 52.037 -0.010 0.000 0.753 319 A CB 0.485 19.488 19.000 0.005 0.000 0.840 319 A HN 0.037 nan 8.150 nan 0.000 0.468 320 V N 2.338 122.225 119.914 -0.044 0.000 2.459 320 V HA 0.299 4.414 4.120 -0.008 0.000 0.295 320 V C -0.328 175.728 176.094 -0.063 0.000 1.029 320 V CA -0.936 61.326 62.300 -0.063 0.000 0.874 320 V CB 1.380 33.148 31.823 -0.092 0.000 0.985 320 V HN 0.637 nan 8.190 nan 0.000 0.438 321 D N 0.000 120.360 120.400 -0.067 0.000 6.856 321 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 321 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 321 D CB 0.000 40.761 40.800 -0.066 0.000 0.688 321 D HN 0.000 nan 8.370 nan 0.000 0.683