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 1xve_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.004 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.202 63.200 0.004 0.000 0.593 3 M N -0.300 119.302 119.600 0.004 0.000 2.287 3 M HA 0.255 4.734 4.480 -0.000 0.000 0.266 3 M C 0.605 176.908 176.300 0.005 0.000 1.079 3 M CA 1.407 56.709 55.300 0.004 0.000 1.146 3 M CB -0.397 32.206 32.600 0.004 0.000 1.374 3 M HN 0.650 nan 8.290 nan 0.000 0.435 4 L N 0.597 121.823 121.223 0.005 0.000 2.529 4 L HA 0.363 4.703 4.340 -0.000 0.000 0.223 4 L C 1.051 177.924 176.870 0.005 0.000 1.113 4 L CA 0.838 55.681 54.840 0.005 0.000 0.861 4 L CB -0.462 41.599 42.059 0.005 0.000 1.012 4 L HN 0.525 nan 8.230 nan 0.000 0.461 5 G N -0.691 108.112 108.800 0.005 0.000 2.796 5 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.571 5 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.571 5 G C 0.353 175.256 174.900 0.005 0.000 1.370 5 G CA 0.238 45.341 45.100 0.005 0.000 0.856 5 G HN 0.203 nan 8.290 nan 0.000 0.538 6 E N -0.370 119.833 120.200 0.005 0.000 2.206 6 E HA 0.304 4.654 4.350 -0.000 0.000 0.195 6 E C 1.582 178.185 176.600 0.005 0.000 0.935 6 E CA 1.258 57.660 56.400 0.005 0.000 0.875 6 E CB -0.003 29.699 29.700 0.004 0.000 0.841 6 E HN 0.918 nan 8.360 nan 0.000 0.477 7 R N 1.106 121.609 120.500 0.005 0.000 2.449 7 R HA 0.217 4.556 4.340 -0.000 0.000 0.296 7 R C -0.562 175.742 176.300 0.006 0.000 1.047 7 R CA -0.192 55.911 56.100 0.005 0.000 1.018 7 R CB 0.204 30.507 30.300 0.006 0.000 0.962 7 R HN 0.184 nan 8.270 nan 0.000 0.428 8 R N 4.244 124.747 120.500 0.005 0.000 2.229 8 R HA 0.255 4.594 4.340 -0.000 0.000 0.328 8 R C -0.311 175.993 176.300 0.006 0.000 1.009 8 R CA -0.530 55.573 56.100 0.005 0.000 0.864 8 R CB 1.443 31.746 30.300 0.005 0.000 1.085 8 R HN 0.499 nan 8.270 nan 0.000 0.453 9 R N 0.909 121.413 120.500 0.006 0.000 2.428 9 R HA 0.187 4.526 4.340 -0.000 0.000 0.294 9 R C 1.267 177.571 176.300 0.007 0.000 1.000 9 R CA -0.358 55.746 56.100 0.007 0.000 0.960 9 R CB 1.187 31.491 30.300 0.008 0.000 1.076 9 R HN 0.826 nan 8.270 nan 0.000 0.475 10 G N 1.704 110.508 108.800 0.007 0.000 2.471 10 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 10 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 10 G C 1.036 175.940 174.900 0.007 0.000 1.125 10 G CA 0.342 45.446 45.100 0.007 0.000 0.775 10 G HN 0.426 nan 8.290 nan 0.000 0.548 11 L N 0.991 122.219 121.223 0.008 0.000 2.249 11 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 11 L C 2.670 179.545 176.870 0.008 0.000 1.090 11 L CA 2.220 57.065 54.840 0.008 0.000 0.802 11 L CB 0.036 42.101 42.059 0.009 0.000 0.947 11 L HN 0.245 nan 8.230 nan 0.000 0.453 12 T N -5.295 109.264 114.554 0.007 0.000 2.971 12 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 12 T C 0.529 175.233 174.700 0.006 0.000 1.022 12 T CA -0.065 62.039 62.100 0.007 0.000 0.980 12 T CB -0.402 68.470 68.868 0.007 0.000 1.044 12 T HN 0.210 nan 8.240 nan 0.000 0.501 13 D N 3.146 123.550 120.400 0.006 0.000 2.338 13 D HA 0.285 4.925 4.640 -0.000 0.000 0.255 13 D C -1.499 174.804 176.300 0.005 0.000 1.237 13 D CA -2.082 51.921 54.000 0.005 0.000 0.883 13 D CB 1.410 42.213 40.800 0.005 0.000 1.087 13 D HN -0.029 nan 8.370 nan 0.000 0.485 14 P HA -0.245 nan 4.420 nan 0.000 0.217 14 P C 0.972 178.274 177.300 0.004 0.000 1.158 14 P CA 1.168 64.271 63.100 0.004 0.000 0.887 14 P CB 0.177 31.880 31.700 0.004 0.000 0.792 15 E N -0.923 119.280 120.200 0.004 0.000 2.028 15 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 15 E C 1.925 178.527 176.600 0.004 0.000 0.988 15 E CA 1.331 57.733 56.400 0.004 0.000 0.799 15 E CB -0.471 29.231 29.700 0.004 0.000 0.755 15 E HN 0.107 nan 8.360 nan 0.000 0.447 16 M N 0.390 119.993 119.600 0.004 0.000 2.117 16 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 16 M C 2.473 178.776 176.300 0.005 0.000 1.065 16 M CA 1.518 56.821 55.300 0.005 0.000 1.114 16 M CB -0.171 32.432 32.600 0.005 0.000 1.361 16 M HN 0.226 nan 8.290 nan 0.000 0.408 17 A N 0.426 123.249 122.820 0.005 0.000 1.933 17 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 17 A C 2.362 179.949 177.584 0.005 0.000 1.175 17 A CA 1.922 53.962 52.037 0.005 0.000 0.628 17 A CB -0.867 18.136 19.000 0.005 0.000 0.814 17 A HN 0.503 nan 8.150 nan 0.000 0.444 18 A N -0.736 122.086 122.820 0.004 0.000 1.968 18 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 18 A C 2.189 179.776 177.584 0.004 0.000 1.169 18 A CA 1.469 53.508 52.037 0.004 0.000 0.638 18 A CB -0.719 18.283 19.000 0.004 0.000 0.812 18 A HN 0.328 nan 8.150 nan 0.000 0.446 19 V N 0.320 120.236 119.914 0.004 0.000 2.295 19 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 19 V C 2.425 178.522 176.094 0.004 0.000 1.049 19 V CA 2.155 64.457 62.300 0.004 0.000 1.024 19 V CB -0.654 31.171 31.823 0.004 0.000 0.648 19 V HN 0.581 nan 8.190 nan 0.000 0.447 20 I N -0.496 120.077 120.570 0.004 0.000 2.179 20 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 20 I C 2.330 178.450 176.117 0.005 0.000 1.088 20 I CA 1.626 62.929 61.300 0.005 0.000 1.357 20 I CB -0.359 37.645 38.000 0.005 0.000 1.051 20 I HN 0.242 nan 8.210 nan 0.000 0.409 21 L N 0.575 121.801 121.223 0.005 0.000 2.127 21 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 21 L C 2.585 179.457 176.870 0.004 0.000 1.089 21 L CA 1.365 56.207 54.840 0.004 0.000 0.757 21 L CB -0.545 41.517 42.059 0.004 0.000 0.899 21 L HN 0.255 nan 8.230 nan 0.000 0.434 22 K N 0.369 120.771 120.400 0.003 0.000 2.103 22 K HA -0.122 4.197 4.320 -0.000 0.000 0.204 22 K C 2.070 178.671 176.600 0.003 0.000 1.052 22 K CA 1.142 57.431 56.287 0.003 0.000 0.945 22 K CB -0.022 32.480 32.500 0.003 0.000 0.722 22 K HN 0.259 nan 8.250 nan 0.000 0.443 23 A N 1.193 124.015 122.820 0.003 0.000 2.119 23 A HA 0.081 4.401 4.320 -0.000 0.000 0.217 23 A C 0.794 178.380 177.584 0.003 0.000 1.153 23 A CA 0.234 52.273 52.037 0.003 0.000 0.692 23 A CB -0.374 18.628 19.000 0.003 0.000 0.799 23 A HN 0.230 nan 8.150 nan 0.000 0.458 24 L N 1.641 122.866 121.223 0.003 0.000 2.514 24 L HA 0.136 4.476 4.340 -0.000 0.000 0.280 24 L C -1.525 175.347 176.870 0.002 0.000 1.223 24 L CA -1.324 53.518 54.840 0.003 0.000 0.864 24 L CB -0.107 41.954 42.059 0.004 0.000 1.118 24 L HN 0.270 nan 8.230 nan 0.000 0.494 25 P HA 0.156 nan 4.420 nan 0.000 0.274 25 P C 0.295 177.596 177.300 0.001 0.000 1.246 25 P CA -0.235 62.865 63.100 0.001 0.000 0.795 25 P CB 0.697 32.397 31.700 0.000 0.000 1.006 26 E N 0.165 120.365 120.200 0.000 0.000 2.204 26 E HA 0.196 4.546 4.350 -0.000 0.000 0.194 26 E C 1.045 177.645 176.600 0.000 0.000 0.989 26 E CA 1.274 57.675 56.400 0.000 0.000 0.824 26 E CB -0.229 29.471 29.700 -0.000 0.000 0.756 26 E HN 0.898 nan 8.360 nan 0.000 0.477 27 A N -0.849 121.971 122.820 -0.001 0.000 2.610 27 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 27 A C -2.910 174.672 177.584 -0.002 0.000 1.086 27 A CA -1.163 50.873 52.037 -0.001 0.000 0.677 27 A CB 0.679 19.677 19.000 -0.003 0.000 1.278 27 A HN 0.070 nan 8.150 nan 0.000 0.414 28 P HA 0.134 nan 4.420 nan 0.000 0.261 28 P C 0.511 177.807 177.300 -0.007 0.000 1.173 28 P CA 0.177 63.275 63.100 -0.004 0.000 0.760 28 P CB 0.275 31.972 31.700 -0.004 0.000 0.783 29 L N 1.063 122.283 121.223 -0.006 0.000 2.622 29 L HA 0.052 4.392 4.340 -0.000 0.000 0.233 29 L C 0.760 177.622 176.870 -0.014 0.000 1.156 29 L CA 1.026 55.861 54.840 -0.008 0.000 0.866 29 L CB -0.335 41.721 42.059 -0.005 0.000 0.980 29 L HN 0.434 nan 8.230 nan 0.000 0.448 30 D N -1.284 119.105 120.400 -0.018 0.000 2.878 30 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 30 D C 0.224 176.504 176.300 -0.033 0.000 1.271 30 D CA -0.128 53.853 54.000 -0.031 0.000 0.845 30 D CB 2.138 42.917 40.800 -0.035 0.000 1.679 30 D HN -0.073 nan 8.370 nan 0.000 0.536 31 G N 2.099 110.874 108.800 -0.042 0.000 3.042 31 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.212 31 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.212 31 G C 0.656 175.523 174.900 -0.054 0.000 1.166 31 G CA -0.188 44.889 45.100 -0.038 0.000 0.767 31 G HN 0.321 nan 8.290 nan 0.000 0.546 32 N N 1.531 120.179 118.700 -0.086 0.000 2.602 32 N HA 0.047 4.786 4.740 -0.000 0.000 0.238 32 N C 0.650 176.116 175.510 -0.073 0.000 1.084 32 N CA -0.538 52.433 53.050 -0.131 0.000 0.952 32 N CB -0.340 37.976 38.487 -0.286 0.000 1.244 32 N HN 0.453 nan 8.380 nan 0.000 0.512 33 N N 0.284 118.968 118.700 -0.027 0.000 2.279 33 N HA 0.068 4.808 4.740 -0.000 0.000 0.226 33 N C -0.325 175.208 175.510 0.038 0.000 1.126 33 N CA -0.509 52.547 53.050 0.009 0.000 0.846 33 N CB 0.180 38.671 38.487 0.007 0.000 1.050 33 N HN 0.225 nan 8.380 nan 0.000 0.502 34 K N 1.529 121.968 120.400 0.064 0.000 2.299 34 K HA 0.216 4.536 4.320 -0.000 0.000 0.268 34 K C -0.027 176.680 176.600 0.178 0.000 1.075 34 K CA -0.709 55.638 56.287 0.100 0.000 0.936 34 K CB 0.610 33.170 32.500 0.100 0.000 1.228 34 K HN 0.304 nan 8.250 nan 0.000 0.454 35 M N 2.040 121.704 119.600 0.107 0.000 2.252 35 M HA 0.280 4.759 4.480 -0.000 0.000 0.348 35 M C 1.137 177.439 176.300 0.002 0.000 1.334 35 M CA 2.277 57.633 55.300 0.094 0.000 1.071 35 M CB -0.537 32.082 32.600 0.030 0.000 1.763 35 M HN 1.408 nan 8.290 nan 0.000 0.452 36 G N 5.526 114.277 108.800 -0.082 0.000 2.143 36 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.249 36 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.249 36 G C 0.102 174.705 174.900 -0.496 0.000 0.981 36 G CA 0.710 45.544 45.100 -0.444 0.000 0.665 36 G HN 1.039 nan 8.290 nan 0.000 0.528 37 Y N 0.088 120.320 120.300 -0.114 0.000 2.365 37 Y HA 0.067 4.617 4.550 -0.000 0.000 0.287 37 Y C 2.026 177.921 175.900 -0.009 0.000 1.162 37 Y CA 1.407 59.488 58.100 -0.031 0.000 1.260 37 Y CB -0.856 37.639 38.460 0.059 0.000 0.976 37 Y HN 0.640 nan 8.280 nan 0.000 0.548 38 F N -0.756 118.792 119.950 -0.670 0.000 2.797 38 F HA 0.435 4.962 4.527 -0.000 0.000 0.302 38 F C 0.001 175.713 175.800 -0.146 0.000 1.130 38 F CA -1.130 56.635 58.000 -0.392 0.000 1.387 38 F CB -0.876 37.771 39.000 -0.587 0.000 1.107 38 F HN -0.181 nan 8.300 nan 0.000 0.577 39 V N 1.623 121.200 119.914 -0.562 0.000 2.530 39 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 39 V C 0.495 176.506 176.094 -0.138 0.000 1.048 39 V CA -0.521 61.595 62.300 -0.306 0.000 0.997 39 V CB 0.954 32.527 31.823 -0.416 0.000 0.987 39 V HN 0.229 nan 8.190 nan 0.000 0.477 40 T N 8.075 122.588 114.554 -0.068 0.000 2.751 40 T HA 0.204 4.554 4.350 -0.000 0.000 0.290 40 T C -2.122 172.525 174.700 -0.088 0.000 0.919 40 T CA -0.445 61.625 62.100 -0.051 0.000 1.136 40 T CB 0.457 69.307 68.868 -0.029 0.000 0.875 40 T HN 0.519 nan 8.240 nan 0.000 0.532 41 P HA 0.212 nan 4.420 nan 0.000 0.268 41 P C 0.640 177.855 177.300 -0.142 0.000 1.205 41 P CA -0.473 62.594 63.100 -0.055 0.000 0.771 41 P CB 0.708 32.420 31.700 0.019 0.000 0.858 42 R N 2.525 122.850 120.500 -0.291 0.000 2.173 42 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 42 R C 0.157 176.064 176.300 -0.655 0.000 1.035 42 R CA 1.170 56.882 56.100 -0.648 0.000 1.004 42 R CB 0.038 29.569 30.300 -1.282 0.000 0.917 42 R HN 0.508 nan 8.270 nan 0.000 0.462 43 W N -0.904 120.408 121.300 0.019 0.000 3.399 43 W HA 0.363 5.023 4.660 -0.000 0.000 0.413 43 W C 1.646 178.176 176.519 0.018 0.000 1.376 43 W CA -0.208 57.150 57.345 0.022 0.000 1.076 43 W CB -0.302 29.175 29.460 0.028 0.000 2.141 43 W HN -0.049 nan 8.180 nan 0.000 0.660 44 K N 0.771 121.347 120.400 0.293 0.000 2.001 44 K HA -0.022 4.297 4.320 -0.000 0.000 0.214 44 K C 1.270 177.949 176.600 0.131 0.000 1.050 44 K CA 2.408 58.791 56.287 0.159 0.000 0.934 44 K CB -1.099 31.476 32.500 0.124 0.000 0.718 44 K HN 0.498 nan 8.250 nan 0.000 0.443 45 R N -0.931 119.657 120.500 0.147 0.000 2.888 45 R HA 0.749 5.088 4.340 -0.000 0.000 0.266 45 R C -0.379 176.003 176.300 0.137 0.000 1.020 45 R CA -0.306 55.860 56.100 0.111 0.000 0.963 45 R CB 0.435 30.783 30.300 0.080 0.000 1.197 45 R HN 0.676 nan 8.270 nan 0.000 0.481 46 L N 1.707 122.984 121.223 0.091 0.000 2.490 46 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 46 L C 0.851 177.777 176.870 0.093 0.000 1.201 46 L CA 0.846 55.732 54.840 0.077 0.000 0.869 46 L CB 1.087 43.155 42.059 0.014 0.000 1.123 46 L HN 1.000 nan 8.230 nan 0.000 0.484 47 T N 0.131 114.765 114.554 0.133 0.000 2.943 47 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 47 T C 0.792 175.525 174.700 0.054 0.000 1.015 47 T CA -0.329 61.849 62.100 0.131 0.000 1.042 47 T CB 1.135 70.145 68.868 0.238 0.000 1.055 47 T HN 0.757 nan 8.240 nan 0.000 0.500 48 E N 0.136 120.358 120.200 0.037 0.000 2.118 48 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 48 E C 1.460 177.933 176.600 -0.212 0.000 0.992 48 E CA 1.248 57.596 56.400 -0.086 0.000 0.804 48 E CB -0.248 29.436 29.700 -0.026 0.000 0.741 48 E HN 0.796 nan 8.360 nan 0.000 0.458 49 Y N 1.327 121.540 120.300 -0.146 0.000 2.145 49 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 49 Y C 1.803 177.642 175.900 -0.101 0.000 1.145 49 Y CA 2.119 60.153 58.100 -0.111 0.000 1.148 49 Y CB -0.243 38.311 38.460 0.156 0.000 0.981 49 Y HN 0.025 nan 8.280 nan 0.000 0.507 50 E N 0.252 120.260 120.200 -0.320 0.000 2.072 50 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 50 E C 2.411 178.798 176.600 -0.354 0.000 0.985 50 E CA 0.993 57.139 56.400 -0.423 0.000 0.801 50 E CB -0.354 29.254 29.700 -0.154 0.000 0.750 50 E HN 0.587 nan 8.360 nan 0.000 0.452 51 A N 1.066 123.732 122.820 -0.258 0.000 1.883 51 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 51 A C 2.123 179.547 177.584 -0.267 0.000 1.186 51 A CA 1.275 53.166 52.037 -0.244 0.000 0.624 51 A CB -0.656 18.237 19.000 -0.179 0.000 0.822 51 A HN 0.166 nan 8.150 nan 0.000 0.444 52 L N -1.093 119.929 121.223 -0.335 0.000 2.478 52 L HA -0.021 4.319 4.340 -0.000 0.000 0.223 52 L C 2.146 178.856 176.870 -0.266 0.000 1.140 52 L CA 1.193 55.835 54.840 -0.330 0.000 0.842 52 L CB -0.273 41.464 42.059 -0.537 0.000 0.953 52 L HN 0.360 nan 8.230 nan 0.000 0.452 53 T N -1.748 112.613 114.554 -0.323 0.000 3.114 53 T HA 0.124 4.473 4.350 -0.000 0.000 0.240 53 T C 0.750 175.303 174.700 -0.246 0.000 0.983 53 T CA -0.156 61.776 62.100 -0.281 0.000 1.151 53 T CB 0.277 68.906 68.868 -0.398 0.000 0.974 53 T HN -0.151 nan 8.240 nan 0.000 0.442 54 V N 3.373 123.085 119.914 -0.337 0.000 2.557 54 V HA 0.029 4.149 4.120 -0.000 0.000 0.301 54 V C 0.279 176.174 176.094 -0.332 0.000 1.026 54 V CA 0.417 62.480 62.300 -0.396 0.000 1.137 54 V CB -1.087 30.391 31.823 -0.575 0.000 0.917 54 V HN 0.663 nan 8.190 nan 0.000 0.484 55 Y N 1.280 121.509 120.300 -0.119 0.000 4.912 55 Y HA -0.282 4.268 4.550 -0.000 0.000 0.252 55 Y C 1.657 177.541 175.900 -0.027 0.000 0.965 55 Y CA 0.577 58.562 58.100 -0.192 0.000 1.978 55 Y CB -2.180 36.146 38.460 -0.224 0.000 1.477 55 Y HN 0.678 nan 8.280 nan 0.000 0.606 56 A N -0.090 122.795 122.820 0.109 0.000 2.015 56 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 56 A C 1.349 178.996 177.584 0.104 0.000 1.163 56 A CA 1.215 53.296 52.037 0.073 0.000 0.646 56 A CB -0.180 18.826 19.000 0.010 0.000 0.806 56 A HN 0.518 nan 8.150 nan 0.000 0.448 57 Q N 1.028 120.911 119.800 0.138 0.000 2.296 57 Q HA 0.179 4.519 4.340 -0.000 0.000 0.263 57 Q C -2.161 173.971 176.000 0.220 0.000 1.026 57 Q CA -2.020 53.833 55.803 0.085 0.000 0.912 57 Q CB 0.824 29.474 28.738 -0.147 0.000 1.198 57 Q HN 0.227 nan 8.270 nan 0.000 0.407 58 P HA 0.005 nan 4.420 nan 0.000 0.249 58 P C -0.995 176.457 177.300 0.253 0.000 1.686 58 P CA -0.066 63.181 63.100 0.245 0.000 0.873 58 P CB -0.095 31.769 31.700 0.273 0.000 1.828 59 N N 1.018 119.857 118.700 0.232 0.000 2.518 59 N HA 0.253 4.993 4.740 -0.000 0.000 0.266 59 N C 0.633 176.057 175.510 -0.143 0.000 1.196 59 N CA 0.026 53.115 53.050 0.066 0.000 0.947 59 N CB 0.748 39.311 38.487 0.126 0.000 1.098 59 N HN 0.202 nan 8.380 nan 0.000 0.450 60 A N 0.872 123.416 122.820 -0.459 0.000 2.259 60 A HA 0.164 4.483 4.320 -0.000 0.000 0.278 60 A C 0.893 178.342 177.584 -0.226 0.000 1.107 60 A CA -0.394 51.443 52.037 -0.333 0.000 0.828 60 A CB 0.165 18.961 19.000 -0.341 0.000 1.111 60 A HN 0.749 nan 8.150 nan 0.000 0.498 61 D N -0.406 119.999 120.400 0.010 0.000 2.309 61 D HA -0.195 4.444 4.640 -0.000 0.000 0.212 61 D C 1.277 177.672 176.300 0.159 0.000 0.968 61 D CA 1.352 55.410 54.000 0.096 0.000 0.882 61 D CB -0.423 40.463 40.800 0.144 0.000 0.918 61 D HN 0.785 nan 8.370 nan 0.000 0.503 62 W N 0.561 121.912 121.300 0.085 0.000 3.077 62 W HA 0.296 4.955 4.660 -0.000 0.000 0.245 62 W C -0.229 176.378 176.519 0.147 0.000 1.316 62 W CA -0.623 56.781 57.345 0.097 0.000 1.537 62 W CB -0.629 28.871 29.460 0.066 0.000 1.131 62 W HN -0.105 nan 8.180 nan 0.000 0.695 63 I N 2.080 122.613 120.570 -0.062 0.000 2.437 63 I HA 0.338 4.507 4.170 -0.000 0.000 0.279 63 I C 0.697 176.940 176.117 0.209 0.000 1.028 63 I CA -1.086 60.239 61.300 0.042 0.000 1.142 63 I CB 1.085 38.988 38.000 -0.162 0.000 1.266 63 I HN -0.153 nan 8.210 nan 0.000 0.461 64 A N 4.802 127.790 122.820 0.279 0.000 2.538 64 A HA 0.179 4.498 4.320 -0.000 0.000 0.282 64 A C 1.436 179.190 177.584 0.283 0.000 0.945 64 A CA 1.387 53.553 52.037 0.214 0.000 1.041 64 A CB -0.696 18.330 19.000 0.043 0.000 0.791 64 A HN 1.372 nan 8.150 nan 0.000 0.445 65 G N 1.700 110.664 108.800 0.272 0.000 2.194 65 G HA2 0.066 4.026 3.960 -0.000 0.000 0.236 65 G HA3 0.066 4.026 3.960 -0.000 0.000 0.236 65 G C 1.065 176.217 174.900 0.420 0.000 0.987 65 G CA 0.367 45.704 45.100 0.396 0.000 0.635 65 G HN 2.241 nan 8.290 nan 0.000 0.520 66 G N -0.240 108.763 108.800 0.339 0.000 2.441 66 G HA2 0.500 4.459 3.960 -0.000 0.000 0.243 66 G HA3 0.500 4.459 3.960 -0.000 0.000 0.243 66 G C 1.036 175.960 174.900 0.041 0.000 1.281 66 G CA 0.000 45.228 45.100 0.213 0.000 0.854 66 G HN 0.580 nan 8.290 nan 0.000 0.560 67 L N 0.903 122.080 121.223 -0.077 0.000 2.556 67 L HA 0.188 4.528 4.340 -0.000 0.000 0.226 67 L C 1.069 177.887 176.870 -0.086 0.000 1.089 67 L CA -0.166 54.575 54.840 -0.165 0.000 0.864 67 L CB -0.030 41.784 42.059 -0.409 0.000 1.067 67 L HN 0.418 nan 8.230 nan 0.000 0.477 68 D N 0.030 120.384 120.400 -0.077 0.000 2.447 68 D HA 0.147 4.787 4.640 -0.000 0.000 0.265 68 D C -0.811 175.511 176.300 0.037 0.000 1.250 68 D CA -0.237 53.705 54.000 -0.097 0.000 1.046 68 D CB 1.151 41.832 40.800 -0.197 0.000 1.095 68 D HN 0.024 nan 8.370 nan 0.000 0.555 69 W N -1.141 120.131 121.300 -0.048 0.000 3.083 69 W HA 0.512 5.172 4.660 -0.000 0.000 0.333 69 W C -0.253 176.281 176.519 0.025 0.000 1.217 69 W CA -0.832 56.518 57.345 0.009 0.000 1.170 69 W CB 0.263 29.725 29.460 0.004 0.000 1.437 69 W HN 0.776 nan 8.180 nan 0.000 0.557 70 G N 1.508 110.598 108.800 0.483 0.000 2.707 70 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 70 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 70 G C -1.204 173.805 174.900 0.182 0.000 1.315 70 G CA -0.301 44.984 45.100 0.308 0.000 0.832 70 G HN 0.825 nan 8.290 nan 0.000 0.573 71 D N -0.747 119.696 120.400 0.071 0.000 2.383 71 D HA 0.482 5.122 4.640 -0.000 0.000 0.248 71 D C 0.703 177.005 176.300 0.003 0.000 1.170 71 D CA -0.419 53.602 54.000 0.036 0.000 0.977 71 D CB 0.386 41.185 40.800 -0.002 0.000 1.120 71 D HN 0.449 nan 8.370 nan 0.000 0.481 72 W N -0.262 121.204 121.300 0.277 0.000 2.123 72 W HA 0.055 4.715 4.660 -0.000 0.000 0.351 72 W C 2.086 178.641 176.519 0.060 0.000 1.292 72 W CA 0.028 57.465 57.345 0.153 0.000 1.263 72 W CB 0.413 29.965 29.460 0.154 0.000 1.165 72 W HN 0.418 nan 8.180 nan 0.000 0.590 73 T N -1.772 112.956 114.554 0.291 0.000 2.978 73 T HA -0.085 4.265 4.350 -0.000 0.000 0.262 73 T C 0.426 175.181 174.700 0.090 0.000 1.063 73 T CA 0.647 62.824 62.100 0.130 0.000 1.140 73 T CB 0.092 69.006 68.868 0.076 0.000 0.886 73 T HN 0.475 nan 8.240 nan 0.000 0.470 74 Q N 0.248 120.100 119.800 0.087 0.000 2.263 74 Q HA 0.458 4.798 4.340 -0.000 0.000 0.266 74 Q C -1.537 174.445 176.000 -0.031 0.000 1.002 74 Q CA -0.765 55.034 55.803 -0.007 0.000 0.790 74 Q CB 1.745 30.436 28.738 -0.079 0.000 1.272 74 Q HN 0.283 nan 8.270 nan 0.000 0.435 75 K N 1.849 122.243 120.400 -0.010 0.000 2.354 75 K HA 0.493 4.813 4.320 -0.000 0.000 0.238 75 K C -0.649 175.931 176.600 -0.034 0.000 1.068 75 K CA -0.749 55.560 56.287 0.037 0.000 0.925 75 K CB 0.854 33.456 32.500 0.170 0.000 1.286 75 K HN 0.309 nan 8.250 nan 0.000 0.500 76 F N 1.047 120.962 119.950 -0.059 0.000 2.403 76 F HA 0.092 4.619 4.527 -0.000 0.000 0.320 76 F C 1.288 177.066 175.800 -0.036 0.000 1.176 76 F CA -0.129 57.850 58.000 -0.035 0.000 1.206 76 F CB 0.266 39.269 39.000 0.006 0.000 1.235 76 F HN 0.240 nan 8.300 nan 0.000 0.565 77 H N 0.941 120.127 119.070 0.193 0.000 3.004 77 H HA 0.235 4.790 4.556 -0.000 0.000 0.316 77 H C 1.081 176.476 175.328 0.112 0.000 1.014 77 H CA 1.322 57.436 56.048 0.109 0.000 1.454 77 H CB 0.329 30.137 29.762 0.077 0.000 1.472 77 H HN 0.852 nan 8.280 nan 0.000 0.571 78 G N 2.143 111.039 108.800 0.160 0.000 2.339 78 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.209 78 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.209 78 G C 0.945 175.895 174.900 0.083 0.000 1.015 78 G CA 0.164 45.329 45.100 0.108 0.000 0.635 78 G HN 1.241 nan 8.290 nan 0.000 0.499 79 G N -0.561 108.303 108.800 0.107 0.000 2.255 79 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.196 79 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.196 79 G C 0.300 175.281 174.900 0.135 0.000 0.998 79 G CA 0.980 46.141 45.100 0.100 0.000 0.656 79 G HN 0.891 nan 8.290 nan 0.000 0.490 80 R N 2.185 122.756 120.500 0.119 0.000 2.494 80 R HA 0.175 4.515 4.340 -0.000 0.000 0.291 80 R C -1.911 174.537 176.300 0.247 0.000 0.953 80 R CA -0.154 55.992 56.100 0.076 0.000 1.098 80 R CB 0.280 30.446 30.300 -0.223 0.000 0.911 80 R HN 0.233 nan 8.270 nan 0.000 0.407 81 P HA 0.033 nan 4.420 nan 0.000 0.274 81 P C -0.016 177.410 177.300 0.209 0.000 1.231 81 P CA -0.174 63.198 63.100 0.453 0.000 0.790 81 P CB 0.945 33.111 31.700 0.776 0.000 0.951 82 S N 0.305 115.840 115.700 -0.275 0.000 2.374 82 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 82 S C 0.391 174.570 174.600 -0.702 0.000 1.037 82 S CA 1.213 58.950 58.200 -0.771 0.000 1.024 82 S CB -0.317 61.882 63.200 -1.668 0.000 0.861 82 S HN 0.556 nan 8.310 nan 0.000 0.456 83 W N -0.442 120.654 121.300 -0.339 0.000 3.138 83 W HA 0.600 5.260 4.660 -0.000 0.000 0.331 83 W C 0.051 176.723 176.519 0.254 0.000 1.166 83 W CA -0.888 56.418 57.345 -0.065 0.000 1.212 83 W CB 1.470 30.850 29.460 -0.134 0.000 1.399 83 W HN 0.153 nan 8.180 nan 0.000 0.514 84 G N 1.247 110.297 108.800 0.417 0.000 2.623 84 G HA2 0.129 4.089 3.960 -0.000 0.000 0.290 84 G HA3 0.129 4.089 3.960 -0.000 0.000 0.290 84 G C 0.177 175.264 174.900 0.313 0.000 1.437 84 G CA -0.661 44.703 45.100 0.440 0.000 0.798 84 G HN 0.348 nan 8.290 nan 0.000 0.488 85 N N 0.260 119.169 118.700 0.350 0.000 2.272 85 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 85 N C 1.861 177.523 175.510 0.254 0.000 1.014 85 N CA 1.558 54.786 53.050 0.297 0.000 0.870 85 N CB 0.093 38.763 38.487 0.305 0.000 0.975 85 N HN 0.880 nan 8.380 nan 0.000 0.433 86 E N 0.791 121.137 120.200 0.243 0.000 2.472 86 E HA -0.093 4.256 4.350 -0.000 0.000 0.200 86 E C 0.922 177.635 176.600 0.188 0.000 1.046 86 E CA 1.083 57.598 56.400 0.191 0.000 0.871 86 E CB -0.451 29.346 29.700 0.162 0.000 0.806 86 E HN 0.312 nan 8.360 nan 0.000 0.533 87 T N -2.180 112.516 114.554 0.236 0.000 3.188 87 T HA 0.094 4.444 4.350 -0.000 0.000 0.250 87 T C 0.332 175.205 174.700 0.287 0.000 1.077 87 T CA 0.191 62.460 62.100 0.281 0.000 0.967 87 T CB 0.586 69.658 68.868 0.339 0.000 1.006 87 T HN 0.092 nan 8.240 nan 0.000 0.552 88 T N -0.204 114.466 114.554 0.194 0.000 2.957 88 T HA 0.256 4.605 4.350 -0.000 0.000 0.336 88 T C -0.151 174.659 174.700 0.183 0.000 1.462 88 T CA -0.573 61.574 62.100 0.078 0.000 1.073 88 T CB 1.757 70.462 68.868 -0.273 0.000 1.319 88 T HN -0.082 nan 8.240 nan 0.000 0.485 89 E N 2.025 122.377 120.200 0.253 0.000 2.216 89 E HA 0.112 4.462 4.350 -0.000 0.000 0.192 89 E C 0.794 177.565 176.600 0.285 0.000 0.988 89 E CA 0.386 56.948 56.400 0.270 0.000 0.834 89 E CB 0.049 29.916 29.700 0.279 0.000 0.772 89 E HN 0.564 nan 8.360 nan 0.000 0.479 90 L N 2.020 123.384 121.223 0.237 0.000 2.461 90 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 90 L C 0.739 177.748 176.870 0.231 0.000 1.197 90 L CA 0.252 55.234 54.840 0.237 0.000 0.836 90 L CB 0.291 42.480 42.059 0.217 0.000 1.105 90 L HN -0.166 nan 8.230 nan 0.000 0.477 91 R N 0.991 121.493 120.500 0.003 0.000 2.750 91 R HA 0.652 4.992 4.340 -0.000 0.000 0.281 91 R C -0.621 175.274 176.300 -0.674 0.000 0.972 91 R CA -0.556 55.235 56.100 -0.516 0.000 0.912 91 R CB 2.246 31.822 30.300 -1.206 0.000 1.187 91 R HN 0.639 nan 8.270 nan 0.000 0.464 92 T N -0.840 113.254 114.554 -0.768 0.000 2.816 92 T HA 0.254 4.604 4.350 -0.000 0.000 0.299 92 T C 0.457 175.044 174.700 -0.187 0.000 1.230 92 T CA -0.473 61.350 62.100 -0.461 0.000 1.007 92 T CB 1.645 69.979 68.868 -0.891 0.000 1.289 92 T HN 0.117 nan 8.240 nan 0.000 0.508 93 V N 1.082 120.992 119.914 -0.007 0.000 2.951 93 V HA 0.275 4.394 4.120 -0.000 0.000 0.255 93 V C 0.285 176.371 176.094 -0.013 0.000 1.088 93 V CA 1.160 63.499 62.300 0.065 0.000 1.109 93 V CB -0.027 31.838 31.823 0.070 0.000 0.724 93 V HN 0.807 nan 8.190 nan 0.000 0.471 94 D N -2.488 117.837 120.400 -0.124 0.000 2.548 94 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 94 D C -0.310 175.927 176.300 -0.105 0.000 1.345 94 D CA -0.534 53.452 54.000 -0.023 0.000 0.945 94 D CB 0.608 41.462 40.800 0.090 0.000 1.499 94 D HN 0.126 nan 8.370 nan 0.000 0.579 95 W N 2.312 123.625 121.300 0.022 0.000 2.721 95 W HA 0.044 4.704 4.660 -0.000 0.000 0.245 95 W C 1.313 177.654 176.519 -0.296 0.000 1.276 95 W CA -0.032 57.215 57.345 -0.163 0.000 1.342 95 W CB 0.037 29.310 29.460 -0.311 0.000 1.135 95 W HN 0.370 nan 8.180 nan 0.000 0.654 96 F N -0.130 119.874 119.950 0.090 0.000 2.641 96 F HA 0.203 4.730 4.527 -0.000 0.000 0.302 96 F C 2.075 177.819 175.800 -0.093 0.000 1.098 96 F CA 0.647 58.609 58.000 -0.063 0.000 1.318 96 F CB -0.938 37.913 39.000 -0.250 0.000 1.035 96 F HN -0.167 nan 8.300 nan 0.000 0.551 97 K N -0.195 120.266 120.400 0.102 0.000 2.167 97 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 97 K C 0.906 177.514 176.600 0.014 0.000 1.052 97 K CA 0.787 57.089 56.287 0.025 0.000 0.956 97 K CB -1.064 31.438 32.500 0.002 0.000 0.735 97 K HN 0.494 nan 8.250 nan 0.000 0.451 98 H N 1.182 120.243 119.070 -0.015 0.000 2.972 98 H HA 0.142 4.697 4.556 -0.000 0.000 0.343 98 H C -0.788 174.555 175.328 0.027 0.000 1.054 98 H CA 0.299 56.347 56.048 0.001 0.000 1.412 98 H CB 0.518 30.289 29.762 0.015 0.000 1.385 98 H HN 0.123 nan 8.280 nan 0.000 0.600 99 R N 3.514 123.601 120.500 -0.688 0.000 2.538 99 R HA 0.077 4.417 4.340 -0.000 0.000 0.292 99 R C -1.074 174.995 176.300 -0.385 0.000 1.008 99 R CA -0.907 54.980 56.100 -0.355 0.000 0.896 99 R CB 1.299 31.489 30.300 -0.184 0.000 1.187 99 R HN 0.749 nan 8.270 nan 0.000 0.440 100 D N 4.111 124.431 120.400 -0.134 0.000 2.346 100 D HA 0.120 4.760 4.640 -0.000 0.000 0.260 100 D C -1.486 174.848 176.300 0.058 0.000 1.252 100 D CA -1.898 52.097 54.000 -0.007 0.000 0.895 100 D CB 1.266 42.049 40.800 -0.028 0.000 1.097 100 D HN 0.111 nan 8.370 nan 0.000 0.489 101 P HA -0.102 nan 4.420 nan 0.000 0.220 101 P C 1.017 178.334 177.300 0.027 0.000 1.144 101 P CA 0.944 64.175 63.100 0.219 0.000 0.800 101 P CB 0.181 31.992 31.700 0.185 0.000 0.772 102 L N -1.933 119.274 121.223 -0.027 0.000 2.607 102 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 102 L C 0.537 177.277 176.870 -0.216 0.000 1.123 102 L CA -0.086 54.701 54.840 -0.090 0.000 0.890 102 L CB -0.409 41.645 42.059 -0.007 0.000 1.103 102 L HN -0.103 nan 8.230 nan 0.000 0.468 103 R N 0.668 120.907 120.500 -0.436 0.000 3.416 103 R HA -0.183 4.157 4.340 -0.000 0.000 0.263 103 R C -0.259 175.700 176.300 -0.569 0.000 1.053 103 R CA 0.404 55.933 56.100 -0.953 0.000 0.705 103 R CB -1.871 28.175 30.300 -0.423 0.000 1.124 103 R HN 0.400 nan 8.270 nan 0.000 0.444 104 R N 1.712 122.034 120.500 -0.297 0.000 2.248 104 R HA 0.162 4.502 4.340 -0.000 0.000 0.328 104 R C 0.556 177.152 176.300 0.494 0.000 1.067 104 R CA -0.189 55.988 56.100 0.129 0.000 0.924 104 R CB 0.457 30.894 30.300 0.228 0.000 1.013 104 R HN 0.272 nan 8.270 nan 0.000 0.454 105 W N 2.258 123.770 121.300 0.354 0.000 2.630 105 W HA 0.252 4.912 4.660 -0.000 0.000 0.365 105 W C 1.211 177.994 176.519 0.440 0.000 1.270 105 W CA -0.999 56.588 57.345 0.404 0.000 1.291 105 W CB -0.425 29.223 29.460 0.313 0.000 1.440 105 W HN 0.510 nan 8.180 nan 0.000 0.652 106 H N 0.892 120.261 119.070 0.498 0.000 2.289 106 H HA -0.224 4.331 4.556 -0.000 0.000 0.294 106 H C 2.124 177.364 175.328 -0.146 0.000 1.095 106 H CA 3.475 59.669 56.048 0.243 0.000 1.256 106 H CB -0.438 29.468 29.762 0.242 0.000 1.359 106 H HN 0.534 nan 8.280 nan 0.000 0.487 107 A N 1.184 123.772 122.820 -0.386 0.000 1.873 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 107 A C -0.082 177.159 177.584 -0.573 0.000 1.193 107 A CA 2.118 53.793 52.037 -0.603 0.000 0.629 107 A CB -1.513 16.853 19.000 -1.056 0.000 0.826 107 A HN 0.442 nan 8.150 nan 0.000 0.447 108 P HA -0.124 nan 4.420 nan 0.000 0.217 108 P C 1.451 178.574 177.300 -0.296 0.000 1.151 108 P CA 1.124 63.977 63.100 -0.412 0.000 0.828 108 P CB -0.163 31.321 31.700 -0.360 0.000 0.788 109 Y N 1.381 121.399 120.300 -0.471 0.000 2.089 109 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 109 Y C 2.020 177.603 175.900 -0.528 0.000 1.139 109 Y CA 1.661 59.406 58.100 -0.592 0.000 1.123 109 Y CB -1.158 36.624 38.460 -1.128 0.000 0.980 109 Y HN -0.194 nan 8.280 nan 0.000 0.493 110 V N -0.745 118.804 119.914 -0.608 0.000 2.759 110 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 110 V C 2.186 178.074 176.094 -0.344 0.000 1.080 110 V CA 2.131 64.106 62.300 -0.541 0.000 1.101 110 V CB -0.952 30.625 31.823 -0.411 0.000 0.698 110 V HN 0.390 nan 8.190 nan 0.000 0.477 111 K N 0.368 120.593 120.400 -0.291 0.000 2.103 111 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 111 K C 1.791 178.293 176.600 -0.163 0.000 1.052 111 K CA 1.789 57.964 56.287 -0.187 0.000 0.945 111 K CB -0.153 32.244 32.500 -0.171 0.000 0.722 111 K HN 0.502 nan 8.250 nan 0.000 0.443 112 D N 0.495 120.766 120.400 -0.214 0.000 2.123 112 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 112 D C 1.680 177.884 176.300 -0.160 0.000 0.976 112 D CA 1.018 54.920 54.000 -0.163 0.000 0.831 112 D CB -0.005 40.694 40.800 -0.168 0.000 0.974 112 D HN 0.187 nan 8.370 nan 0.000 0.469 113 K N 0.656 120.880 120.400 -0.293 0.000 2.097 113 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 113 K C 1.959 178.516 176.600 -0.072 0.000 1.049 113 K CA 1.186 57.326 56.287 -0.245 0.000 0.933 113 K CB -0.013 32.206 32.500 -0.467 0.000 0.717 113 K HN 0.028 nan 8.250 nan 0.000 0.442 114 A N 1.407 124.182 122.820 -0.075 0.000 1.877 114 A HA -0.215 4.104 4.320 -0.000 0.000 0.216 114 A C 1.842 179.498 177.584 0.121 0.000 1.186 114 A CA 1.798 53.868 52.037 0.056 0.000 0.620 114 A CB -0.512 18.492 19.000 0.008 0.000 0.822 114 A HN 0.474 nan 8.150 nan 0.000 0.443 115 E N -0.168 120.064 120.200 0.053 0.000 2.058 115 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 115 E C 1.992 178.679 176.600 0.146 0.000 0.997 115 E CA 1.497 57.944 56.400 0.079 0.000 0.801 115 E CB -0.282 29.438 29.700 0.034 0.000 0.746 115 E HN 0.762 nan 8.360 nan 0.000 0.450 116 E N 0.402 120.673 120.200 0.118 0.000 2.118 116 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 116 E C 1.770 178.560 176.600 0.318 0.000 0.992 116 E CA 0.805 57.294 56.400 0.148 0.000 0.804 116 E CB -0.279 29.467 29.700 0.078 0.000 0.741 116 E HN 0.455 nan 8.360 nan 0.000 0.458 117 W N 2.043 123.377 121.300 0.057 0.000 2.354 117 W HA -0.218 4.442 4.660 -0.000 0.000 0.315 117 W C 2.053 178.629 176.519 0.095 0.000 1.206 117 W CA 0.880 58.267 57.345 0.070 0.000 1.290 117 W CB 0.058 29.535 29.460 0.028 0.000 1.152 117 W HN -0.044 nan 8.180 nan 0.000 0.489 118 R N -0.717 119.857 120.500 0.123 0.000 2.115 118 R HA -0.220 4.120 4.340 -0.000 0.000 0.230 118 R C 2.107 178.412 176.300 0.008 0.000 1.111 118 R CA 1.631 57.682 56.100 -0.083 0.000 0.976 118 R CB -1.228 29.051 30.300 -0.035 0.000 0.870 118 R HN 0.381 nan 8.270 nan 0.000 0.445 119 Y N 1.845 122.162 120.300 0.029 0.000 2.242 119 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 119 Y C 2.281 178.238 175.900 0.094 0.000 1.137 119 Y CA 1.629 59.766 58.100 0.061 0.000 1.181 119 Y CB 0.052 38.569 38.460 0.095 0.000 0.989 119 Y HN -0.065 nan 8.280 nan 0.000 0.527 120 T N -0.043 114.748 114.554 0.396 0.000 2.708 120 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 120 T C 1.674 176.409 174.700 0.059 0.000 1.037 120 T CA 1.533 63.832 62.100 0.332 0.000 1.146 120 T CB -0.478 68.680 68.868 0.482 0.000 0.865 120 T HN 0.526 nan 8.240 nan 0.000 0.435 121 D N 0.777 121.099 120.400 -0.130 0.000 2.104 121 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 121 D C 2.341 178.519 176.300 -0.203 0.000 0.994 121 D CA 1.202 55.038 54.000 -0.275 0.000 0.830 121 D CB -0.015 40.508 40.800 -0.463 0.000 0.959 121 D HN 0.201 nan 8.370 nan 0.000 0.452 122 R N -0.818 119.570 120.500 -0.186 0.000 2.081 122 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 122 R C 2.364 178.533 176.300 -0.218 0.000 1.131 122 R CA 1.266 57.243 56.100 -0.205 0.000 0.960 122 R CB -0.652 29.499 30.300 -0.249 0.000 0.856 122 R HN 0.232 nan 8.270 nan 0.000 0.436 123 F N 1.046 120.777 119.950 -0.366 0.000 2.065 123 F HA -0.230 4.296 4.527 -0.000 0.000 0.298 123 F C 1.604 177.192 175.800 -0.353 0.000 1.112 123 F CA 1.647 59.388 58.000 -0.433 0.000 1.212 123 F CB -0.343 38.199 39.000 -0.764 0.000 0.975 123 F HN -0.054 nan 8.300 nan 0.000 0.476 124 L N -0.097 120.798 121.223 -0.546 0.000 2.046 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 124 L C 2.576 179.274 176.870 -0.286 0.000 1.077 124 L CA 1.540 55.981 54.840 -0.665 0.000 0.747 124 L CB -0.910 40.705 42.059 -0.741 0.000 0.896 124 L HN 0.260 nan 8.230 nan 0.000 0.432 125 Q N -0.316 119.361 119.800 -0.204 0.000 2.124 125 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 125 Q C 2.280 178.212 176.000 -0.113 0.000 0.977 125 Q CA 1.397 57.141 55.803 -0.098 0.000 0.850 125 Q CB -0.302 28.373 28.738 -0.105 0.000 0.901 125 Q HN 0.618 nan 8.270 nan 0.000 0.429 126 G N -0.408 108.275 108.800 -0.196 0.000 2.421 126 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 126 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 126 G C 1.132 175.918 174.900 -0.191 0.000 1.143 126 G CA 0.259 45.249 45.100 -0.184 0.000 0.784 126 G HN 0.351 nan 8.290 nan 0.000 0.541 127 Y N 2.499 122.547 120.300 -0.420 0.000 2.220 127 Y HA -0.154 4.395 4.550 -0.000 0.000 0.291 127 Y C 3.126 178.967 175.900 -0.098 0.000 1.129 127 Y CA 2.009 59.896 58.100 -0.355 0.000 1.161 127 Y CB 0.043 38.130 38.460 -0.621 0.000 0.997 127 Y HN 0.301 nan 8.280 nan 0.000 0.522 128 S N -0.019 115.805 115.700 0.207 0.000 2.395 128 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 128 S C 2.178 176.767 174.600 -0.019 0.000 1.027 128 S CA 0.621 58.904 58.200 0.139 0.000 0.965 128 S CB -0.896 62.433 63.200 0.215 0.000 0.812 128 S HN 0.457 nan 8.310 nan 0.000 0.482 129 A N 1.800 124.599 122.820 -0.035 0.000 1.930 129 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 129 A C 1.894 179.424 177.584 -0.089 0.000 1.175 129 A CA 1.682 53.684 52.037 -0.058 0.000 0.627 129 A CB -0.907 18.058 19.000 -0.059 0.000 0.815 129 A HN 0.518 nan 8.150 nan 0.000 0.443 130 D N -1.112 119.210 120.400 -0.129 0.000 2.349 130 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 130 D C 1.239 177.431 176.300 -0.179 0.000 1.029 130 D CA 0.936 54.848 54.000 -0.148 0.000 0.879 130 D CB -0.350 40.348 40.800 -0.170 0.000 0.906 130 D HN 0.492 nan 8.370 nan 0.000 0.528 131 G N 1.246 109.934 108.800 -0.186 0.000 2.341 131 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.292 131 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.292 131 G C 0.876 175.621 174.900 -0.258 0.000 1.021 131 G CA 0.651 45.641 45.100 -0.183 0.000 0.905 131 G HN 0.464 nan 8.290 nan 0.000 0.508 132 Q N -1.186 118.320 119.800 -0.490 0.000 2.500 132 Q HA 0.084 4.424 4.340 -0.000 0.000 0.213 132 Q C 2.472 178.243 176.000 -0.382 0.000 0.974 132 Q CA 0.806 56.286 55.803 -0.539 0.000 0.918 132 Q CB 0.039 28.259 28.738 -0.863 0.000 0.980 132 Q HN 0.663 nan 8.270 nan 0.000 0.505 133 I N 0.934 121.339 120.570 -0.274 0.000 2.756 133 I HA -0.195 3.975 4.170 -0.000 0.000 0.262 133 I C 1.749 177.891 176.117 0.040 0.000 1.225 133 I CA 1.038 62.367 61.300 0.049 0.000 1.472 133 I CB -0.045 38.016 38.000 0.100 0.000 1.094 133 I HN 0.005 nan 8.210 nan 0.000 0.454 134 R N 0.239 120.725 120.500 -0.023 0.000 2.152 134 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 134 R C 2.108 178.424 176.300 0.027 0.000 1.117 134 R CA 1.267 57.367 56.100 -0.000 0.000 0.981 134 R CB -0.459 29.824 30.300 -0.028 0.000 0.870 134 R HN 0.458 nan 8.270 nan 0.000 0.451 135 A N 0.497 123.334 122.820 0.028 0.000 2.123 135 A HA 0.060 4.379 4.320 -0.000 0.000 0.214 135 A C 1.140 178.782 177.584 0.097 0.000 1.152 135 A CA -0.100 51.965 52.037 0.047 0.000 0.728 135 A CB -0.053 18.963 19.000 0.026 0.000 0.814 135 A HN 0.185 nan 8.150 nan 0.000 0.464 136 M N 1.669 121.359 119.600 0.149 0.000 2.200 136 M HA 0.078 4.557 4.480 -0.000 0.000 0.355 136 M C -0.068 176.373 176.300 0.236 0.000 1.283 136 M CA -0.223 55.208 55.300 0.219 0.000 1.124 136 M CB 0.233 33.008 32.600 0.292 0.000 1.625 136 M HN 0.392 nan 8.290 nan 0.000 0.463 137 N N 6.054 124.927 118.700 0.288 0.000 2.454 137 N HA 0.047 4.787 4.740 -0.000 0.000 0.260 137 N C -2.210 173.509 175.510 0.349 0.000 1.218 137 N CA -0.928 52.316 53.050 0.323 0.000 0.904 137 N CB 1.163 39.929 38.487 0.466 0.000 1.065 137 N HN 0.429 nan 8.380 nan 0.000 0.462 138 P HA -0.109 nan 4.420 nan 0.000 0.215 138 P C 1.045 178.500 177.300 0.259 0.000 1.157 138 P CA 1.926 65.171 63.100 0.241 0.000 0.868 138 P CB 0.065 31.871 31.700 0.177 0.000 0.788 139 T N -3.097 111.626 114.554 0.282 0.000 2.867 139 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 139 T C 1.661 176.573 174.700 0.354 0.000 1.057 139 T CA 0.611 62.874 62.100 0.272 0.000 1.136 139 T CB -1.174 67.866 68.868 0.287 0.000 0.874 139 T HN 0.259 nan 8.240 nan 0.000 0.466 140 W N 2.833 124.269 121.300 0.227 0.000 2.388 140 W HA 0.006 4.666 4.660 -0.000 0.000 0.294 140 W C 2.301 178.983 176.519 0.272 0.000 1.212 140 W CA 0.859 58.311 57.345 0.178 0.000 1.271 140 W CB -0.311 29.026 29.460 -0.204 0.000 1.126 140 W HN 0.206 nan 8.180 nan 0.000 0.535 141 R N 0.558 121.276 120.500 0.363 0.000 2.062 141 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 141 R C 1.813 178.263 176.300 0.250 0.000 1.128 141 R CA 1.993 58.279 56.100 0.310 0.000 0.960 141 R CB -0.636 29.883 30.300 0.365 0.000 0.855 141 R HN 0.000 nan 8.270 nan 0.000 0.432 142 D N -0.303 120.205 120.400 0.180 0.000 2.234 142 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 142 D C 1.491 177.755 176.300 -0.059 0.000 0.962 142 D CA 0.834 54.861 54.000 0.046 0.000 0.855 142 D CB 0.347 41.163 40.800 0.026 0.000 0.951 142 D HN 0.247 nan 8.370 nan 0.000 0.500 143 E N -0.008 120.142 120.200 -0.082 0.000 2.121 143 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 143 E C 2.096 178.556 176.600 -0.233 0.000 0.940 143 E CA 0.184 56.436 56.400 -0.248 0.000 0.884 143 E CB -0.646 28.778 29.700 -0.460 0.000 0.874 143 E HN 0.225 nan 8.360 nan 0.000 0.471 144 F N 1.061 121.013 119.950 0.003 0.000 2.146 144 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 144 F C 2.287 178.114 175.800 0.045 0.000 1.096 144 F CA 0.617 58.618 58.000 0.001 0.000 1.275 144 F CB -0.176 38.452 39.000 -0.621 0.000 1.008 144 F HN 0.031 nan 8.300 nan 0.000 0.480 145 I N 0.003 120.552 120.570 -0.035 0.000 2.235 145 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 145 I C 2.329 178.581 176.117 0.224 0.000 1.085 145 I CA 1.201 62.563 61.300 0.104 0.000 1.378 145 I CB -1.450 36.598 38.000 0.080 0.000 1.076 145 I HN 0.276 nan 8.210 nan 0.000 0.415 146 N N 1.069 119.877 118.700 0.179 0.000 2.142 146 N HA -0.213 4.527 4.740 -0.000 0.000 0.186 146 N C 2.120 177.638 175.510 0.014 0.000 1.023 146 N CA 1.255 54.386 53.050 0.134 0.000 0.852 146 N CB 0.382 38.828 38.487 -0.067 0.000 0.998 146 N HN 0.322 nan 8.380 nan 0.000 0.424 147 R N -0.975 119.484 120.500 -0.068 0.000 2.062 147 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 147 R C 1.927 178.121 176.300 -0.176 0.000 1.161 147 R CA 0.636 56.600 56.100 -0.227 0.000 0.994 147 R CB -0.306 29.699 30.300 -0.493 0.000 0.888 147 R HN 0.183 nan 8.270 nan 0.000 0.442 148 Y N -0.685 119.762 120.300 0.244 0.000 2.243 148 Y HA -0.174 4.375 4.550 -0.000 0.000 0.293 148 Y C 2.225 178.456 175.900 0.552 0.000 1.124 148 Y CA 1.251 59.663 58.100 0.521 0.000 1.159 148 Y CB -0.484 38.306 38.460 0.550 0.000 1.008 148 Y HN 0.300 nan 8.280 nan 0.000 0.527 149 W N 0.967 122.343 121.300 0.126 0.000 2.402 149 W HA -0.105 4.554 4.660 -0.000 0.000 0.286 149 W C 1.976 178.455 176.519 -0.067 0.000 1.221 149 W CA 1.187 58.285 57.345 -0.412 0.000 1.257 149 W CB -0.349 28.715 29.460 -0.660 0.000 1.120 149 W HN 0.168 nan 8.180 nan 0.000 0.551 150 G N 0.548 109.358 108.800 0.016 0.000 2.422 150 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 150 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 150 G C 1.600 176.485 174.900 -0.026 0.000 1.140 150 G CA 1.136 46.188 45.100 -0.079 0.000 0.775 150 G HN 0.336 nan 8.290 nan 0.000 0.545 151 A N 0.330 123.185 122.820 0.057 0.000 1.929 151 A HA 0.167 4.486 4.320 -0.000 0.000 0.216 151 A C 2.060 179.543 177.584 -0.169 0.000 1.176 151 A CA 1.096 53.167 52.037 0.056 0.000 0.628 151 A CB -0.491 18.574 19.000 0.108 0.000 0.816 151 A HN 0.343 nan 8.150 nan 0.000 0.444 152 F N 1.334 121.044 119.950 -0.400 0.000 2.307 152 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 152 F C 1.775 177.237 175.800 -0.564 0.000 1.076 152 F CA 1.342 59.056 58.000 -0.477 0.000 1.383 152 F CB -0.247 38.545 39.000 -0.347 0.000 1.055 152 F HN 0.288 nan 8.300 nan 0.000 0.526 153 L N -1.750 119.124 121.223 -0.582 0.000 2.191 153 L HA -0.097 4.242 4.340 -0.000 0.000 0.212 153 L C 1.744 178.119 176.870 -0.824 0.000 1.103 153 L CA 1.732 56.147 54.840 -0.708 0.000 0.769 153 L CB -1.846 39.801 42.059 -0.686 0.000 0.908 153 L HN -0.001 nan 8.230 nan 0.000 0.438 154 F N 0.476 119.881 119.950 -0.908 0.000 2.293 154 F HA -0.034 4.493 4.527 -0.000 0.000 0.297 154 F C 2.602 177.684 175.800 -1.196 0.000 1.089 154 F CA 1.315 58.657 58.000 -1.097 0.000 1.377 154 F CB -0.844 37.105 39.000 -1.753 0.000 1.051 154 F HN 0.333 nan 8.300 nan 0.000 0.511 155 N N 0.779 118.717 118.700 -1.270 0.000 2.058 155 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 155 N C 1.699 176.906 175.510 -0.506 0.000 1.037 155 N CA 1.487 54.054 53.050 -0.805 0.000 0.848 155 N CB -0.028 38.031 38.487 -0.713 0.000 1.021 155 N HN 0.205 nan 8.380 nan 0.000 0.422 156 E N -0.031 119.758 120.200 -0.686 0.000 2.153 156 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 156 E C 1.721 178.189 176.600 -0.219 0.000 0.988 156 E CA 0.657 56.819 56.400 -0.398 0.000 0.811 156 E CB -0.557 28.899 29.700 -0.407 0.000 0.746 156 E HN 0.539 nan 8.360 nan 0.000 0.466 157 Y N 1.386 121.443 120.300 -0.406 0.000 2.200 157 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 157 Y C 2.360 178.143 175.900 -0.195 0.000 1.137 157 Y CA 1.713 59.639 58.100 -0.289 0.000 1.163 157 Y CB -0.613 37.602 38.460 -0.408 0.000 0.988 157 Y HN 0.007 nan 8.280 nan 0.000 0.518 158 G N 0.395 109.060 108.800 -0.225 0.000 2.418 158 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 158 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 158 G C 1.684 176.384 174.900 -0.332 0.000 1.158 158 G CA 1.148 46.098 45.100 -0.250 0.000 0.771 158 G HN 0.445 nan 8.290 nan 0.000 0.545 159 L N -0.385 120.741 121.223 -0.161 0.000 2.131 159 L HA 0.003 4.342 4.340 -0.000 0.000 0.210 159 L C 2.568 179.424 176.870 -0.024 0.000 1.092 159 L CA 0.959 55.748 54.840 -0.083 0.000 0.759 159 L CB -0.467 41.606 42.059 0.023 0.000 0.903 159 L HN 0.316 nan 8.230 nan 0.000 0.435 160 F N 1.497 121.290 119.950 -0.263 0.000 2.075 160 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 160 F C 2.058 177.644 175.800 -0.357 0.000 1.113 160 F CA 1.970 59.804 58.000 -0.277 0.000 1.218 160 F CB -0.670 38.096 39.000 -0.389 0.000 0.984 160 F HN 0.024 nan 8.300 nan 0.000 0.472 161 N N 0.294 118.213 118.700 -1.302 0.000 2.272 161 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 161 N C 1.899 176.689 175.510 -1.200 0.000 1.014 161 N CA 0.988 53.032 53.050 -1.676 0.000 0.870 161 N CB -0.350 36.687 38.487 -2.417 0.000 0.975 161 N HN 0.465 nan 8.380 nan 0.000 0.433 162 A N 0.050 122.370 122.820 -0.834 0.000 2.076 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 162 A C 1.258 178.636 177.584 -0.343 0.000 1.160 162 A CA 1.357 53.138 52.037 -0.427 0.000 0.653 162 A CB -0.605 18.200 19.000 -0.325 0.000 0.801 162 A HN 0.390 nan 8.150 nan 0.000 0.455 163 H N -0.228 118.630 119.070 -0.353 0.000 2.548 163 H HA 0.013 4.568 4.556 -0.000 0.000 0.268 163 H C 2.467 177.661 175.328 -0.223 0.000 0.975 163 H CA 0.924 56.855 56.048 -0.195 0.000 1.195 163 H CB 0.058 29.744 29.762 -0.125 0.000 1.397 163 H HN 0.683 nan 8.280 nan 0.000 0.572 164 S N 0.211 115.772 115.700 -0.232 0.000 2.353 164 S HA -0.330 4.139 4.470 -0.000 0.000 0.222 164 S C 2.106 176.651 174.600 -0.092 0.000 1.035 164 S CA 1.592 59.682 58.200 -0.183 0.000 1.025 164 S CB -0.275 62.802 63.200 -0.205 0.000 0.902 164 S HN 0.582 nan 8.310 nan 0.000 0.440 165 Q N 1.468 121.224 119.800 -0.072 0.000 2.124 165 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 165 Q C 2.257 178.239 176.000 -0.031 0.000 0.977 165 Q CA 1.596 57.376 55.803 -0.038 0.000 0.850 165 Q CB -0.951 27.767 28.738 -0.034 0.000 0.901 165 Q HN 0.725 nan 8.270 nan 0.000 0.429 166 G N 0.086 108.883 108.800 -0.006 0.000 2.432 166 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 166 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 166 G C 1.414 176.206 174.900 -0.179 0.000 1.135 166 G CA 0.726 45.811 45.100 -0.025 0.000 0.767 166 G HN 0.487 nan 8.290 nan 0.000 0.550 167 A N 0.531 123.285 122.820 -0.110 0.000 2.019 167 A HA 0.045 4.364 4.320 -0.000 0.000 0.219 167 A C 2.298 179.813 177.584 -0.116 0.000 1.164 167 A CA 2.031 53.992 52.037 -0.126 0.000 0.644 167 A CB -0.246 18.707 19.000 -0.077 0.000 0.805 167 A HN 0.349 nan 8.150 nan 0.000 0.449 168 R N -0.355 120.089 120.500 -0.094 0.000 2.156 168 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 168 R C 1.306 177.606 176.300 -0.000 0.000 1.040 168 R CA 1.411 57.486 56.100 -0.040 0.000 1.013 168 R CB -0.112 30.167 30.300 -0.036 0.000 0.931 168 R HN 0.367 nan 8.270 nan 0.000 0.465 169 E N 0.625 120.716 120.200 -0.181 0.000 2.415 169 E HA 0.252 4.601 4.350 -0.000 0.000 0.197 169 E C 0.145 176.110 176.600 -1.059 0.000 1.007 169 E CA 0.536 56.732 56.400 -0.339 0.000 0.890 169 E CB 0.098 29.642 29.700 -0.261 0.000 0.891 169 E HN 0.330 nan 8.360 nan 0.000 0.496 170 A N 1.657 123.639 122.820 -1.396 0.000 2.603 170 A HA -0.076 4.243 4.320 -0.000 0.000 0.235 170 A C 1.054 177.737 177.584 -1.502 0.000 1.035 170 A CA 0.400 51.235 52.037 -2.003 0.000 0.755 170 A CB -0.066 18.270 19.000 -1.108 0.000 0.954 170 A HN 0.242 nan 8.150 nan 0.000 0.511 171 L N 2.048 122.416 121.223 -1.425 0.000 2.612 171 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 171 L C 0.895 177.188 176.870 -0.963 0.000 1.140 171 L CA 0.707 54.886 54.840 -1.101 0.000 0.896 171 L CB -0.847 40.443 42.059 -1.282 0.000 1.065 171 L HN 0.869 nan 8.230 nan 0.000 0.447 172 S N -3.231 111.943 115.700 -0.876 0.000 2.625 172 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 172 S C -0.041 174.212 174.600 -0.578 0.000 1.161 172 S CA -0.548 57.141 58.200 -0.850 0.000 0.820 172 S CB 1.550 64.207 63.200 -0.905 0.000 1.137 172 S HN 0.123 nan 8.310 nan 0.000 0.470 173 D N 1.265 121.439 120.400 -0.376 0.000 2.103 173 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 173 D C 2.100 178.267 176.300 -0.222 0.000 0.978 173 D CA 1.498 55.352 54.000 -0.243 0.000 0.829 173 D CB -0.942 39.796 40.800 -0.103 0.000 0.981 173 D HN 0.547 nan 8.370 nan 0.000 0.464 174 V N -0.082 119.740 119.914 -0.154 0.000 2.407 174 V HA -0.242 3.877 4.120 -0.000 0.000 0.248 174 V C 2.428 178.512 176.094 -0.016 0.000 1.055 174 V CA 2.219 64.487 62.300 -0.053 0.000 1.049 174 V CB -1.851 29.985 31.823 0.023 0.000 0.662 174 V HN 0.447 nan 8.190 nan 0.000 0.455 175 T N -0.993 113.490 114.554 -0.118 0.000 2.857 175 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 175 T C 2.031 176.496 174.700 -0.391 0.000 1.048 175 T CA 1.350 63.303 62.100 -0.245 0.000 1.139 175 T CB -0.451 68.319 68.868 -0.163 0.000 0.874 175 T HN 0.554 nan 8.240 nan 0.000 0.455 176 R N 0.919 121.174 120.500 -0.408 0.000 2.073 176 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 176 R C 2.268 178.290 176.300 -0.464 0.000 1.134 176 R CA 1.481 57.326 56.100 -0.425 0.000 0.952 176 R CB -0.701 29.363 30.300 -0.393 0.000 0.850 176 R HN 0.332 nan 8.270 nan 0.000 0.433 177 V N 0.402 120.031 119.914 -0.476 0.000 2.295 177 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 177 V C 2.336 177.845 176.094 -0.974 0.000 1.049 177 V CA 2.130 63.994 62.300 -0.726 0.000 1.024 177 V CB -0.496 30.991 31.823 -0.560 0.000 0.648 177 V HN 0.380 nan 8.190 nan 0.000 0.447 178 S N -0.088 115.180 115.700 -0.719 0.000 2.353 178 S HA -0.193 4.276 4.470 -0.000 0.000 0.222 178 S C 1.914 175.583 174.600 -1.551 0.000 1.035 178 S CA 1.650 59.281 58.200 -0.948 0.000 1.025 178 S CB -0.465 62.318 63.200 -0.696 0.000 0.902 178 S HN 0.353 nan 8.310 nan 0.000 0.440 179 L N 1.693 122.177 121.223 -1.232 0.000 2.013 179 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 179 L C 2.518 179.190 176.870 -0.330 0.000 1.073 179 L CA 2.019 56.427 54.840 -0.720 0.000 0.753 179 L CB -1.234 40.632 42.059 -0.322 0.000 0.890 179 L HN 0.308 nan 8.230 nan 0.000 0.432 180 A N -1.423 121.166 122.820 -0.385 0.000 1.902 180 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 180 A C 2.306 179.871 177.584 -0.033 0.000 1.181 180 A CA 1.802 53.720 52.037 -0.199 0.000 0.623 180 A CB -0.982 17.852 19.000 -0.276 0.000 0.818 180 A HN 0.484 nan 8.150 nan 0.000 0.443 181 F N -2.084 117.617 119.950 -0.414 0.000 2.325 181 F HA -0.182 4.344 4.527 -0.000 0.000 0.299 181 F C 2.204 177.970 175.800 -0.057 0.000 1.090 181 F CA -0.096 57.624 58.000 -0.467 0.000 1.392 181 F CB -0.175 38.362 39.000 -0.771 0.000 1.053 181 F HN 0.352 nan 8.300 nan 0.000 0.521 182 W N 0.661 121.983 121.300 0.038 0.000 2.388 182 W HA 0.014 4.674 4.660 -0.000 0.000 0.294 182 W C 2.459 178.885 176.519 -0.154 0.000 1.212 182 W CA 0.980 58.306 57.345 -0.032 0.000 1.271 182 W CB -1.735 27.708 29.460 -0.028 0.000 1.126 182 W HN -0.047 nan 8.180 nan 0.000 0.535 183 G N -0.463 108.257 108.800 -0.133 0.000 2.394 183 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 183 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 183 G C 1.459 176.478 174.900 0.198 0.000 1.176 183 G CA 0.541 45.452 45.100 -0.315 0.000 0.786 183 G HN 0.108 nan 8.290 nan 0.000 0.533 184 F N 1.868 121.879 119.950 0.102 0.000 2.202 184 F HA -0.052 4.475 4.527 -0.000 0.000 0.301 184 F C 2.133 177.947 175.800 0.023 0.000 1.082 184 F CA 1.595 59.651 58.000 0.093 0.000 1.313 184 F CB -0.045 39.055 39.000 0.167 0.000 1.024 184 F HN 0.094 nan 8.300 nan 0.000 0.495 185 D N -0.291 120.208 120.400 0.165 0.000 2.178 185 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 185 D C 2.232 178.572 176.300 0.066 0.000 0.974 185 D CA 0.873 54.880 54.000 0.012 0.000 0.841 185 D CB -0.051 40.758 40.800 0.015 0.000 0.953 185 D HN 0.115 nan 8.370 nan 0.000 0.478 186 K N 0.305 120.745 120.400 0.067 0.000 2.062 186 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 186 K C 2.114 178.639 176.600 -0.125 0.000 1.051 186 K CA 0.217 56.531 56.287 0.045 0.000 0.941 186 K CB -0.503 32.056 32.500 0.099 0.000 0.719 186 K HN 0.203 nan 8.250 nan 0.000 0.440 187 I N 2.250 122.628 120.570 -0.320 0.000 2.361 187 I HA -0.255 3.914 4.170 -0.000 0.000 0.251 187 I C 1.787 177.619 176.117 -0.474 0.000 1.133 187 I CA 1.581 62.508 61.300 -0.623 0.000 1.413 187 I CB -0.278 36.944 38.000 -1.297 0.000 1.073 187 I HN 0.090 nan 8.210 nan 0.000 0.424 188 D N 0.403 120.557 120.400 -0.411 0.000 2.117 188 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 188 D C 2.147 178.362 176.300 -0.142 0.000 0.982 188 D CA 1.677 55.488 54.000 -0.314 0.000 0.828 188 D CB -0.175 40.482 40.800 -0.239 0.000 0.967 188 D HN 0.486 nan 8.370 nan 0.000 0.464 189 I N 0.515 121.059 120.570 -0.042 0.000 2.179 189 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 189 I C 2.552 178.575 176.117 -0.158 0.000 1.088 189 I CA 1.026 62.316 61.300 -0.017 0.000 1.357 189 I CB -0.393 37.642 38.000 0.059 0.000 1.051 189 I HN 0.003 nan 8.210 nan 0.000 0.409 190 A N 0.461 123.135 122.820 -0.244 0.000 1.883 190 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 190 A C 2.259 179.627 177.584 -0.359 0.000 1.186 190 A CA 1.796 53.616 52.037 -0.362 0.000 0.624 190 A CB -0.710 18.068 19.000 -0.370 0.000 0.822 190 A HN 0.502 nan 8.150 nan 0.000 0.444 191 Q N -1.412 118.196 119.800 -0.320 0.000 2.167 191 Q HA -0.103 4.236 4.340 -0.000 0.000 0.202 191 Q C 2.035 177.896 176.000 -0.231 0.000 0.970 191 Q CA 1.296 56.921 55.803 -0.296 0.000 0.855 191 Q CB -0.231 28.316 28.738 -0.319 0.000 0.911 191 Q HN 0.538 nan 8.270 nan 0.000 0.438 192 M N -0.068 119.426 119.600 -0.176 0.000 2.254 192 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 192 M C 2.046 178.161 176.300 -0.309 0.000 1.066 192 M CA 1.192 56.409 55.300 -0.137 0.000 1.123 192 M CB -0.557 32.112 32.600 0.115 0.000 1.388 192 M HN 0.247 nan 8.290 nan 0.000 0.425 193 I N -0.086 120.322 120.570 -0.271 0.000 2.226 193 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 193 I C 2.556 178.514 176.117 -0.266 0.000 1.100 193 I CA 1.216 62.326 61.300 -0.317 0.000 1.374 193 I CB -0.334 37.302 38.000 -0.607 0.000 1.057 193 I HN 0.283 nan 8.210 nan 0.000 0.413 194 Q N 1.029 120.667 119.800 -0.269 0.000 2.172 194 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 194 Q C 1.975 177.896 176.000 -0.130 0.000 0.964 194 Q CA 1.430 57.117 55.803 -0.193 0.000 0.855 194 Q CB -0.347 28.255 28.738 -0.227 0.000 0.918 194 Q HN 0.448 nan 8.270 nan 0.000 0.444 195 L N 0.533 121.659 121.223 -0.162 0.000 2.083 195 L HA -0.107 4.232 4.340 -0.000 0.000 0.209 195 L C 2.154 178.962 176.870 -0.104 0.000 1.083 195 L CA 2.219 57.005 54.840 -0.089 0.000 0.752 195 L CB -0.464 41.567 42.059 -0.047 0.000 0.899 195 L HN 0.430 nan 8.230 nan 0.000 0.433 196 E N -0.662 119.369 120.200 -0.281 0.000 2.072 196 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 196 E C 2.271 178.869 176.600 -0.003 0.000 0.982 196 E CA 0.766 57.054 56.400 -0.187 0.000 0.803 196 E CB -0.042 29.473 29.700 -0.309 0.000 0.755 196 E HN 0.496 nan 8.360 nan 0.000 0.453 197 R N -0.139 120.362 120.500 0.001 0.000 2.081 197 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 197 R C 2.544 178.854 176.300 0.016 0.000 1.131 197 R CA 1.200 57.340 56.100 0.068 0.000 0.960 197 R CB -0.516 29.892 30.300 0.179 0.000 0.856 197 R HN 0.241 nan 8.270 nan 0.000 0.436 198 G N 0.395 109.223 108.800 0.047 0.000 2.471 198 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 198 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 198 G C 1.159 176.093 174.900 0.057 0.000 1.125 198 G CA 0.136 45.272 45.100 0.059 0.000 0.775 198 G HN 0.258 nan 8.290 nan 0.000 0.548 199 F N 1.044 120.936 119.950 -0.096 0.000 2.234 199 F HA 0.199 4.726 4.527 -0.000 0.000 0.296 199 F C 2.293 177.991 175.800 -0.171 0.000 1.089 199 F CA 0.669 58.616 58.000 -0.089 0.000 1.343 199 F CB -0.164 38.804 39.000 -0.053 0.000 1.040 199 F HN 0.038 nan 8.300 nan 0.000 0.498 200 L N 0.082 121.045 121.223 -0.433 0.000 2.056 200 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 200 L C 2.753 179.184 176.870 -0.732 0.000 1.078 200 L CA 1.116 55.476 54.840 -0.800 0.000 0.749 200 L CB -1.211 40.053 42.059 -1.325 0.000 0.901 200 L HN 0.205 nan 8.230 nan 0.000 0.433 201 A N -0.254 122.274 122.820 -0.487 0.000 2.070 201 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 201 A C 2.312 179.859 177.584 -0.062 0.000 1.159 201 A CA 1.500 53.522 52.037 -0.025 0.000 0.656 201 A CB -0.273 18.828 19.000 0.167 0.000 0.800 201 A HN 0.340 nan 8.150 nan 0.000 0.453 202 K N -0.568 119.731 120.400 -0.167 0.000 2.166 202 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 202 K C 1.611 178.097 176.600 -0.191 0.000 1.052 202 K CA 1.307 57.510 56.287 -0.140 0.000 0.969 202 K CB -0.093 32.337 32.500 -0.116 0.000 0.761 202 K HN 0.761 nan 8.250 nan 0.000 0.459 203 I N -2.402 117.966 120.570 -0.336 0.000 3.968 203 I HA 0.137 4.306 4.170 -0.000 0.000 0.328 203 I C -0.127 175.893 176.117 -0.163 0.000 1.290 203 I CA -0.174 60.961 61.300 -0.276 0.000 1.163 203 I CB 0.794 38.543 38.000 -0.419 0.000 1.024 203 I HN -0.318 nan 8.210 nan 0.000 0.413 204 V N 3.231 123.064 119.914 -0.134 0.000 2.376 204 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 204 V C -2.388 173.750 176.094 0.073 0.000 1.015 204 V CA -1.557 60.737 62.300 -0.010 0.000 0.834 204 V CB 1.238 33.078 31.823 0.028 0.000 1.001 204 V HN 0.035 nan 8.190 nan 0.000 0.428 205 P HA 0.208 nan 4.420 nan 0.000 0.261 205 P C 1.076 178.428 177.300 0.088 0.000 1.183 205 P CA 1.509 64.645 63.100 0.060 0.000 0.761 205 P CB 0.611 32.334 31.700 0.038 0.000 0.785 206 G N 2.912 111.759 108.800 0.079 0.000 2.253 206 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 206 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 206 G C 0.183 175.128 174.900 0.076 0.000 0.998 206 G CA -0.445 44.691 45.100 0.061 0.000 0.621 206 G HN 0.542 nan 8.290 nan 0.000 0.524 207 F N 2.861 122.809 119.950 -0.004 0.000 2.557 207 F HA 0.430 4.957 4.527 -0.000 0.000 0.384 207 F C 0.476 176.272 175.800 -0.006 0.000 1.057 207 F CA -0.122 57.876 58.000 -0.002 0.000 1.169 207 F CB 0.565 39.563 39.000 -0.004 0.000 1.070 207 F HN 0.078 nan 8.300 nan 0.000 0.554 208 D N 5.367 125.687 120.400 -0.134 0.000 2.232 208 D HA 0.057 4.697 4.640 -0.000 0.000 0.242 208 D C 0.550 176.883 176.300 0.055 0.000 1.093 208 D CA -0.249 53.736 54.000 -0.024 0.000 0.845 208 D CB 1.209 41.945 40.800 -0.106 0.000 1.124 208 D HN 0.771 nan 8.370 nan 0.000 0.467 209 E N 1.349 121.645 120.200 0.160 0.000 2.479 209 E HA 0.041 4.391 4.350 -0.000 0.000 0.193 209 E C 0.610 177.253 176.600 0.071 0.000 1.049 209 E CA -0.481 56.025 56.400 0.176 0.000 0.870 209 E CB 0.225 30.017 29.700 0.153 0.000 0.944 209 E HN 0.156 nan 8.360 nan 0.000 0.492 210 S N 1.178 116.896 115.700 0.030 0.000 2.558 210 S HA -0.047 4.423 4.470 -0.000 0.000 0.287 210 S C 1.195 175.801 174.600 0.009 0.000 1.321 210 S CA 0.466 58.671 58.200 0.009 0.000 1.048 210 S CB 0.852 64.049 63.200 -0.006 0.000 0.844 210 S HN 0.425 nan 8.310 nan 0.000 0.512 211 T N 2.293 116.859 114.554 0.020 0.000 3.129 211 T HA 0.276 4.626 4.350 -0.000 0.000 0.251 211 T C 1.728 176.461 174.700 0.055 0.000 1.117 211 T CA 0.400 62.538 62.100 0.063 0.000 1.034 211 T CB -0.287 68.645 68.868 0.107 0.000 0.968 211 T HN 0.697 nan 8.240 nan 0.000 0.526 212 A N 1.556 124.381 122.820 0.007 0.000 1.892 212 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 212 A C 2.465 180.018 177.584 -0.052 0.000 1.188 212 A CA 1.814 53.838 52.037 -0.021 0.000 0.631 212 A CB -1.144 17.840 19.000 -0.027 0.000 0.822 212 A HN 0.427 nan 8.150 nan 0.000 0.447 213 V N 0.415 120.292 119.914 -0.062 0.000 2.244 213 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 213 V C -0.034 175.998 176.094 -0.104 0.000 1.042 213 V CA 2.455 64.698 62.300 -0.095 0.000 1.006 213 V CB -1.608 30.141 31.823 -0.122 0.000 0.641 213 V HN 0.378 nan 8.190 nan 0.000 0.446 214 P HA -0.203 nan 4.420 nan 0.000 0.215 214 P C 1.659 178.866 177.300 -0.156 0.000 1.157 214 P CA 1.605 64.681 63.100 -0.040 0.000 0.874 214 P CB -0.039 31.718 31.700 0.094 0.000 0.790 215 K N -0.329 119.918 120.400 -0.254 0.000 2.148 215 K HA -0.085 4.234 4.320 -0.000 0.000 0.204 215 K C 1.959 178.364 176.600 -0.325 0.000 1.050 215 K CA 1.310 57.191 56.287 -0.677 0.000 0.942 215 K CB -0.539 31.728 32.500 -0.390 0.000 0.724 215 K HN -0.031 nan 8.250 nan 0.000 0.446 216 A N 0.815 123.531 122.820 -0.172 0.000 1.969 216 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 216 A C 1.920 179.451 177.584 -0.089 0.000 1.169 216 A CA 1.624 53.594 52.037 -0.112 0.000 0.635 216 A CB -0.405 18.542 19.000 -0.088 0.000 0.810 216 A HN 0.425 nan 8.150 nan 0.000 0.445 217 E N -0.462 119.686 120.200 -0.085 0.000 2.047 217 E HA -0.177 4.172 4.350 -0.000 0.000 0.191 217 E C 1.835 178.491 176.600 0.094 0.000 0.987 217 E CA 1.334 57.727 56.400 -0.012 0.000 0.799 217 E CB -0.470 29.197 29.700 -0.055 0.000 0.752 217 E HN 0.711 nan 8.360 nan 0.000 0.449 218 W N 1.133 122.313 121.300 -0.199 0.000 2.354 218 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 218 W C 1.800 178.241 176.519 -0.131 0.000 1.206 218 W CA 2.745 59.969 57.345 -0.201 0.000 1.290 218 W CB -0.620 28.525 29.460 -0.524 0.000 1.152 218 W HN 0.289 nan 8.180 nan 0.000 0.489 219 T N -1.704 112.751 114.554 -0.164 0.000 3.023 219 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 219 T C 0.795 175.397 174.700 -0.163 0.000 1.093 219 T CA 1.424 63.398 62.100 -0.210 0.000 1.129 219 T CB -0.363 68.448 68.868 -0.094 0.000 0.899 219 T HN 0.160 nan 8.240 nan 0.000 0.491 220 N N -0.021 118.613 118.700 -0.110 0.000 2.082 220 N HA 0.334 5.073 4.740 -0.000 0.000 0.228 220 N C 0.703 176.186 175.510 -0.044 0.000 1.341 220 N CA -0.051 52.953 53.050 -0.077 0.000 0.873 220 N CB 0.929 39.380 38.487 -0.060 0.000 1.137 220 N HN 0.467 nan 8.380 nan 0.000 0.505 221 G N -0.007 108.784 108.800 -0.015 0.000 2.563 221 G HA2 0.148 4.108 3.960 -0.000 0.000 0.283 221 G HA3 0.148 4.108 3.960 -0.000 0.000 0.283 221 G C 0.504 175.422 174.900 0.031 0.000 1.309 221 G CA -0.100 45.020 45.100 0.034 0.000 1.022 221 G HN -0.034 nan 8.290 nan 0.000 0.501 222 E N -1.026 119.202 120.200 0.047 0.000 2.244 222 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 222 E C 2.866 179.482 176.600 0.028 0.000 0.939 222 E CA 0.149 56.561 56.400 0.021 0.000 0.884 222 E CB -0.268 29.436 29.700 0.005 0.000 0.850 222 E HN 0.188 nan 8.360 nan 0.000 0.481 223 V N 0.751 120.676 119.914 0.019 0.000 2.370 223 V HA -0.254 3.865 4.120 -0.000 0.000 0.252 223 V C 1.418 177.492 176.094 -0.034 0.000 1.068 223 V CA 1.776 64.012 62.300 -0.107 0.000 1.061 223 V CB -0.521 31.152 31.823 -0.249 0.000 0.656 223 V HN 0.297 nan 8.190 nan 0.000 0.455 224 Y N -1.341 119.099 120.300 0.234 0.000 2.584 224 Y HA 0.217 4.767 4.550 -0.000 0.000 0.254 224 Y C 1.922 177.770 175.900 -0.086 0.000 1.177 224 Y CA -0.123 58.112 58.100 0.224 0.000 1.216 224 Y CB 0.174 38.856 38.460 0.370 0.000 1.172 224 Y HN 0.107 nan 8.280 nan 0.000 0.529 225 K N 0.448 120.869 120.400 0.034 0.000 1.987 225 K HA -0.193 4.127 4.320 -0.000 0.000 0.216 225 K C 2.005 178.535 176.600 -0.117 0.000 1.051 225 K CA 2.162 58.395 56.287 -0.091 0.000 0.942 225 K CB -0.190 32.278 32.500 -0.054 0.000 0.722 225 K HN 0.105 nan 8.250 nan 0.000 0.444 226 S N 0.246 115.916 115.700 -0.050 0.000 2.419 226 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 226 S C 1.867 176.401 174.600 -0.111 0.000 1.016 226 S CA 0.932 59.093 58.200 -0.065 0.000 0.974 226 S CB -0.222 62.965 63.200 -0.021 0.000 0.786 226 S HN 0.525 nan 8.310 nan 0.000 0.492 227 A N 2.057 124.815 122.820 -0.103 0.000 1.858 227 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 227 A C 2.072 179.575 177.584 -0.137 0.000 1.190 227 A CA 1.673 53.614 52.037 -0.160 0.000 0.617 227 A CB -0.583 18.482 19.000 0.108 0.000 0.827 227 A HN 0.461 nan 8.150 nan 0.000 0.443 228 R N -0.352 119.888 120.500 -0.432 0.000 2.096 228 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 228 R C 1.953 178.111 176.300 -0.237 0.000 1.127 228 R CA 1.360 57.073 56.100 -0.645 0.000 0.968 228 R CB -0.391 29.120 30.300 -1.314 0.000 0.861 228 R HN 0.529 nan 8.270 nan 0.000 0.440 229 L N 0.211 121.311 121.223 -0.204 0.000 2.017 229 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 229 L C 2.733 179.556 176.870 -0.078 0.000 1.073 229 L CA 1.373 56.142 54.840 -0.117 0.000 0.745 229 L CB -0.591 41.410 42.059 -0.096 0.000 0.894 229 L HN 0.332 nan 8.230 nan 0.000 0.432 230 A N -0.354 122.389 122.820 -0.128 0.000 1.877 230 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 230 A C 2.326 179.731 177.584 -0.299 0.000 1.186 230 A CA 1.796 53.729 52.037 -0.173 0.000 0.620 230 A CB -0.843 17.934 19.000 -0.371 0.000 0.822 230 A HN 0.189 nan 8.150 nan 0.000 0.443 231 V N 0.114 119.851 119.914 -0.296 0.000 2.295 231 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 231 V C 2.415 178.532 176.094 0.040 0.000 1.049 231 V CA 2.379 64.596 62.300 -0.138 0.000 1.024 231 V CB -0.927 31.006 31.823 0.183 0.000 0.648 231 V HN 0.650 nan 8.190 nan 0.000 0.447 232 E N 0.149 120.394 120.200 0.075 0.000 2.118 232 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 232 E C 2.281 178.875 176.600 -0.011 0.000 0.992 232 E CA 1.269 57.697 56.400 0.046 0.000 0.804 232 E CB -0.472 29.216 29.700 -0.020 0.000 0.741 232 E HN 0.668 nan 8.360 nan 0.000 0.458 233 G N 1.078 109.891 108.800 0.021 0.000 2.414 233 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 233 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 233 G C 1.558 176.491 174.900 0.054 0.000 1.188 233 G CA 0.341 45.517 45.100 0.128 0.000 0.783 233 G HN 0.086 nan 8.290 nan 0.000 0.537 234 L N -0.959 120.120 121.223 -0.239 0.000 2.079 234 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 234 L C 2.632 179.377 176.870 -0.208 0.000 1.081 234 L CA 1.309 55.824 54.840 -0.543 0.000 0.752 234 L CB -0.305 41.331 42.059 -0.705 0.000 0.896 234 L HN 0.470 nan 8.230 nan 0.000 0.433 235 W N 0.599 121.729 121.300 -0.284 0.000 2.452 235 W HA -0.101 4.559 4.660 -0.000 0.000 0.313 235 W C 2.274 178.651 176.519 -0.237 0.000 1.176 235 W CA 1.087 58.283 57.345 -0.248 0.000 1.350 235 W CB -0.303 29.041 29.460 -0.193 0.000 1.148 235 W HN 0.053 nan 8.180 nan 0.000 0.498 236 Q N -0.024 119.636 119.800 -0.234 0.000 2.319 236 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 236 Q C 1.261 177.127 176.000 -0.223 0.000 0.884 236 Q CA 0.643 56.210 55.803 -0.394 0.000 0.938 236 Q CB 0.469 28.852 28.738 -0.592 0.000 1.098 236 Q HN 0.525 nan 8.270 nan 0.000 0.517 237 E N 0.098 120.261 120.200 -0.062 0.000 2.481 237 E HA 0.113 4.463 4.350 -0.000 0.000 0.198 237 E C -0.307 176.403 176.600 0.185 0.000 1.027 237 E CA -0.040 56.421 56.400 0.102 0.000 0.900 237 E CB 1.234 31.013 29.700 0.132 0.000 0.993 237 E HN -0.091 nan 8.360 nan 0.000 0.482 238 V N 1.531 121.469 119.914 0.040 0.000 2.370 238 V HA 0.162 4.282 4.120 -0.000 0.000 0.283 238 V C -0.244 175.826 176.094 -0.040 0.000 1.023 238 V CA -0.245 62.093 62.300 0.063 0.000 0.857 238 V CB 0.833 32.619 31.823 -0.061 0.000 0.985 238 V HN 0.153 nan 8.190 nan 0.000 0.443 239 F N 0.967 120.918 119.950 0.002 0.000 2.678 239 F HA 0.282 4.809 4.527 -0.000 0.000 0.305 239 F C 1.033 176.861 175.800 0.046 0.000 1.090 239 F CA -0.364 57.650 58.000 0.024 0.000 1.272 239 F CB 0.481 39.496 39.000 0.024 0.000 1.060 239 F HN 0.445 nan 8.300 nan 0.000 0.576 240 D N 0.789 121.273 120.400 0.141 0.000 2.359 240 D HA -0.032 4.608 4.640 -0.000 0.000 0.230 240 D C 1.237 177.518 176.300 -0.032 0.000 1.118 240 D CA -0.540 53.492 54.000 0.055 0.000 0.844 240 D CB 0.562 41.353 40.800 -0.014 0.000 1.059 240 D HN 0.316 nan 8.370 nan 0.000 0.493 241 W N 4.395 125.684 121.300 -0.019 0.000 2.387 241 W HA -0.121 4.539 4.660 -0.000 0.000 0.272 241 W C 0.373 176.895 176.519 0.005 0.000 1.224 241 W CA 0.054 57.373 57.345 -0.043 0.000 1.210 241 W CB -0.737 28.696 29.460 -0.046 0.000 1.125 241 W HN 0.290 nan 8.180 nan 0.000 0.572 242 N N 1.156 119.570 118.700 -0.477 0.000 2.368 242 N HA -0.133 4.607 4.740 -0.000 0.000 0.176 242 N C 1.742 177.072 175.510 -0.300 0.000 1.021 242 N CA 1.271 54.188 53.050 -0.221 0.000 0.888 242 N CB -0.401 38.002 38.487 -0.139 0.000 0.995 242 N HN 0.403 nan 8.380 nan 0.000 0.437 243 E N 0.817 120.529 120.200 -0.814 0.000 2.110 243 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 243 E C 1.812 178.032 176.600 -0.633 0.000 0.988 243 E CA 0.818 56.365 56.400 -1.422 0.000 0.804 243 E CB 0.081 28.831 29.700 -1.582 0.000 0.745 243 E HN 0.059 nan 8.360 nan 0.000 0.458 244 S N -0.323 115.127 115.700 -0.418 0.000 2.348 244 S HA -0.153 4.317 4.470 -0.000 0.000 0.221 244 S C 2.023 176.443 174.600 -0.301 0.000 1.033 244 S CA 1.384 59.371 58.200 -0.355 0.000 1.010 244 S CB -0.307 62.747 63.200 -0.242 0.000 0.891 244 S HN 0.444 nan 8.310 nan 0.000 0.442 245 A N 0.184 122.944 122.820 -0.099 0.000 1.930 245 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 245 A C 1.961 179.580 177.584 0.058 0.000 1.175 245 A CA 1.413 53.518 52.037 0.115 0.000 0.627 245 A CB -0.903 18.414 19.000 0.529 0.000 0.815 245 A HN 0.654 nan 8.150 nan 0.000 0.443 246 F N 1.292 121.064 119.950 -0.298 0.000 2.060 246 F HA -0.132 4.395 4.527 -0.000 0.000 0.295 246 F C 2.599 178.263 175.800 -0.225 0.000 1.120 246 F CA 2.054 59.789 58.000 -0.440 0.000 1.205 246 F CB -0.490 38.230 39.000 -0.467 0.000 0.986 246 F HN 0.191 nan 8.300 nan 0.000 0.470 247 S N 0.048 115.645 115.700 -0.172 0.000 2.383 247 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 247 S C 2.176 176.542 174.600 -0.391 0.000 1.030 247 S CA 1.384 59.393 58.200 -0.318 0.000 1.002 247 S CB -0.735 62.048 63.200 -0.694 0.000 0.829 247 S HN 0.272 nan 8.310 nan 0.000 0.467 248 V N 1.665 121.321 119.914 -0.430 0.000 2.270 248 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 248 V C 2.252 178.123 176.094 -0.371 0.000 1.043 248 V CA 1.697 63.759 62.300 -0.397 0.000 1.014 248 V CB -0.618 30.871 31.823 -0.556 0.000 0.645 248 V HN 0.560 nan 8.190 nan 0.000 0.447 249 H N -0.320 118.636 119.070 -0.189 0.000 2.415 249 H HA 0.222 4.778 4.556 -0.000 0.000 0.297 249 H C 2.097 177.213 175.328 -0.354 0.000 1.048 249 H CA 1.423 57.333 56.048 -0.230 0.000 1.365 249 H CB -0.078 29.498 29.762 -0.310 0.000 1.421 249 H HN 0.458 nan 8.280 nan 0.000 0.533 250 A N 0.595 123.168 122.820 -0.412 0.000 2.275 250 A HA 0.297 4.616 4.320 -0.000 0.000 0.212 250 A C 1.637 178.995 177.584 -0.377 0.000 1.201 250 A CA 0.255 51.935 52.037 -0.595 0.000 0.843 250 A CB 0.246 18.770 19.000 -0.792 0.000 0.873 250 A HN 0.156 nan 8.150 nan 0.000 0.492 251 V N -2.833 116.915 119.914 -0.276 0.000 4.478 251 V HA 0.023 4.143 4.120 -0.000 0.000 0.161 251 V C 1.675 177.677 176.094 -0.153 0.000 1.207 251 V CA 0.533 62.765 62.300 -0.113 0.000 1.271 251 V CB -1.205 30.620 31.823 0.004 0.000 1.593 251 V HN 0.456 nan 8.190 nan 0.000 0.573 252 Y N 1.581 121.775 120.300 -0.177 0.000 2.070 252 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 252 Y C 2.370 178.283 175.900 0.021 0.000 1.148 252 Y CA 2.715 60.761 58.100 -0.091 0.000 1.125 252 Y CB -0.037 38.346 38.460 -0.128 0.000 0.975 252 Y HN 0.462 nan 8.280 nan 0.000 0.492 253 D N -0.262 120.078 120.400 -0.101 0.000 2.224 253 D HA -0.092 4.547 4.640 -0.000 0.000 0.205 253 D C 2.005 178.373 176.300 0.114 0.000 0.965 253 D CA 1.064 55.060 54.000 -0.007 0.000 0.852 253 D CB -0.228 40.687 40.800 0.192 0.000 0.947 253 D HN 0.442 nan 8.370 nan 0.000 0.494 254 A N -0.514 122.355 122.820 0.081 0.000 2.066 254 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 254 A C 2.068 179.627 177.584 -0.042 0.000 1.157 254 A CA 0.776 52.898 52.037 0.141 0.000 0.670 254 A CB -0.223 18.685 19.000 -0.153 0.000 0.804 254 A HN 0.321 nan 8.150 nan 0.000 0.453 255 L N -3.376 117.727 121.223 -0.200 0.000 2.379 255 L HA 0.188 4.528 4.340 -0.000 0.000 0.190 255 L C 2.266 179.073 176.870 -0.105 0.000 1.111 255 L CA 0.610 55.322 54.840 -0.214 0.000 0.820 255 L CB -0.640 41.163 42.059 -0.426 0.000 1.046 255 L HN 0.363 nan 8.230 nan 0.000 0.485 256 F N 1.273 121.035 119.950 -0.313 0.000 2.113 256 F HA -0.067 4.459 4.527 -0.000 0.000 0.297 256 F C 2.152 177.853 175.800 -0.165 0.000 1.103 256 F CA 1.704 59.538 58.000 -0.277 0.000 1.248 256 F CB -0.604 38.084 39.000 -0.520 0.000 0.999 256 F HN -0.005 nan 8.300 nan 0.000 0.475 257 G N -0.303 108.397 108.800 -0.167 0.000 2.421 257 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.216 257 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.216 257 G C 1.501 176.290 174.900 -0.186 0.000 1.171 257 G CA 0.660 45.731 45.100 -0.048 0.000 0.775 257 G HN 0.321 nan 8.290 nan 0.000 0.543 258 Q N -0.393 119.261 119.800 -0.242 0.000 2.096 258 Q HA -0.089 4.250 4.340 -0.000 0.000 0.204 258 Q C 2.228 178.114 176.000 -0.191 0.000 0.982 258 Q CA 0.939 56.570 55.803 -0.285 0.000 0.850 258 Q CB -0.533 28.041 28.738 -0.274 0.000 0.901 258 Q HN 0.547 nan 8.270 nan 0.000 0.422 259 F N 0.742 120.529 119.950 -0.273 0.000 2.051 259 F HA -0.211 4.316 4.527 -0.000 0.000 0.296 259 F C 2.284 177.915 175.800 -0.280 0.000 1.122 259 F CA 1.105 58.968 58.000 -0.227 0.000 1.201 259 F CB -0.341 38.519 39.000 -0.233 0.000 0.978 259 F HN -0.187 nan 8.300 nan 0.000 0.472 260 V N 0.996 120.626 119.914 -0.474 0.000 2.255 260 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 260 V C 2.536 178.511 176.094 -0.197 0.000 1.051 260 V CA 2.407 64.352 62.300 -0.591 0.000 1.018 260 V CB -0.673 30.532 31.823 -1.030 0.000 0.641 260 V HN 0.291 nan 8.190 nan 0.000 0.445 261 R N -0.714 119.637 120.500 -0.248 0.000 2.062 261 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 261 R C 2.554 178.808 176.300 -0.076 0.000 1.136 261 R CA 1.766 57.824 56.100 -0.070 0.000 0.948 261 R CB -0.297 29.987 30.300 -0.027 0.000 0.845 261 R HN 0.414 nan 8.270 nan 0.000 0.430 262 R N 0.493 120.902 120.500 -0.152 0.000 2.074 262 R HA -0.025 4.314 4.340 -0.000 0.000 0.218 262 R C 1.644 177.823 176.300 -0.202 0.000 1.137 262 R CA 0.745 56.753 56.100 -0.152 0.000 0.998 262 R CB 0.266 30.478 30.300 -0.145 0.000 0.895 262 R HN 0.020 nan 8.270 nan 0.000 0.442 263 E N -0.297 119.694 120.200 -0.349 0.000 2.418 263 E HA -0.114 4.235 4.350 -0.000 0.000 0.197 263 E C 0.915 177.261 176.600 -0.423 0.000 1.026 263 E CA 0.667 56.777 56.400 -0.482 0.000 0.862 263 E CB 0.120 29.303 29.700 -0.861 0.000 0.799 263 E HN 0.290 nan 8.360 nan 0.000 0.518 264 F N -0.945 118.738 119.950 -0.445 0.000 2.432 264 F HA 0.125 4.652 4.527 -0.000 0.000 0.247 264 F C 1.706 177.370 175.800 -0.227 0.000 0.972 264 F CA -0.015 57.799 58.000 -0.309 0.000 1.083 264 F CB -0.507 38.296 39.000 -0.328 0.000 1.285 264 F HN -0.198 nan 8.300 nan 0.000 0.693 265 F N 1.506 121.581 119.950 0.208 0.000 2.046 265 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 265 F C 2.766 178.535 175.800 -0.053 0.000 1.123 265 F CA 2.137 60.218 58.000 0.134 0.000 1.199 265 F CB -1.009 37.956 39.000 -0.059 0.000 0.972 265 F HN 0.173 nan 8.300 nan 0.000 0.474 266 Q N 0.581 120.402 119.800 0.035 0.000 2.181 266 Q HA -0.234 4.106 4.340 -0.000 0.000 0.205 266 Q C 2.285 178.228 176.000 -0.095 0.000 0.980 266 Q CA 1.567 57.340 55.803 -0.051 0.000 0.862 266 Q CB -0.171 28.520 28.738 -0.080 0.000 0.905 266 Q HN 0.348 nan 8.270 nan 0.000 0.429 267 R N -0.468 119.948 120.500 -0.140 0.000 2.200 267 R HA 0.040 4.380 4.340 -0.000 0.000 0.208 267 R C 1.509 177.673 176.300 -0.226 0.000 1.033 267 R CA 0.598 56.596 56.100 -0.171 0.000 1.000 267 R CB 0.224 30.418 30.300 -0.177 0.000 0.906 267 R HN 0.348 nan 8.270 nan 0.000 0.462 268 L N -0.834 120.202 121.223 -0.312 0.000 2.609 268 L HA 0.298 4.638 4.340 -0.000 0.000 0.230 268 L C 2.281 178.779 176.870 -0.620 0.000 1.087 268 L CA 0.314 54.898 54.840 -0.427 0.000 0.874 268 L CB 0.056 41.771 42.059 -0.574 0.000 1.114 268 L HN 0.124 nan 8.230 nan 0.000 0.488 269 A N 1.516 124.029 122.820 -0.511 0.000 1.892 269 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 269 A C -0.177 177.196 177.584 -0.351 0.000 1.188 269 A CA 1.855 53.592 52.037 -0.499 0.000 0.631 269 A CB -1.681 17.297 19.000 -0.037 0.000 0.822 269 A HN 0.221 nan 8.150 nan 0.000 0.447 270 P HA -0.185 nan 4.420 nan 0.000 0.214 270 P C 1.112 178.273 177.300 -0.231 0.000 1.163 270 P CA 1.464 64.464 63.100 -0.167 0.000 0.889 270 P CB -0.197 31.419 31.700 -0.141 0.000 0.790 271 R N -1.961 118.343 120.500 -0.327 0.000 2.397 271 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 271 R C 0.453 176.267 176.300 -0.810 0.000 1.102 271 R CA 0.820 56.608 56.100 -0.520 0.000 1.040 271 R CB -0.669 29.267 30.300 -0.607 0.000 0.844 271 R HN 0.315 nan 8.270 nan 0.000 0.478 272 F N -1.281 118.416 119.950 -0.422 0.000 2.815 272 F HA 0.289 4.816 4.527 -0.000 0.000 0.323 272 F C 1.162 176.843 175.800 -0.198 0.000 1.151 272 F CA -0.142 57.648 58.000 -0.350 0.000 1.191 272 F CB 1.212 39.829 39.000 -0.639 0.000 1.069 272 F HN 0.037 nan 8.300 nan 0.000 0.514 273 G N 1.175 109.950 108.800 -0.041 0.000 2.225 273 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 273 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 273 G C -0.264 174.698 174.900 0.103 0.000 1.024 273 G CA 0.465 45.582 45.100 0.029 0.000 0.784 273 G HN 0.349 nan 8.290 nan 0.000 0.507 274 D N -0.165 120.275 120.400 0.066 0.000 2.396 274 D HA 0.355 4.995 4.640 -0.000 0.000 0.225 274 D C 0.963 177.376 176.300 0.188 0.000 1.121 274 D CA -0.671 53.442 54.000 0.189 0.000 0.853 274 D CB 0.282 41.216 40.800 0.223 0.000 1.043 274 D HN 0.034 nan 8.370 nan 0.000 0.500 275 N N 3.184 122.055 118.700 0.285 0.000 2.205 275 N HA 0.009 4.749 4.740 -0.000 0.000 0.201 275 N C 1.239 176.978 175.510 0.382 0.000 1.128 275 N CA -0.134 53.097 53.050 0.302 0.000 0.867 275 N CB 0.384 39.069 38.487 0.330 0.000 0.996 275 N HN 0.380 nan 8.380 nan 0.000 0.503 276 L N 0.524 121.956 121.223 0.347 0.000 2.071 276 L HA 0.089 4.429 4.340 -0.000 0.000 0.201 276 L C 1.912 179.009 176.870 0.379 0.000 1.076 276 L CA 1.760 56.764 54.840 0.272 0.000 0.755 276 L CB -1.060 41.051 42.059 0.088 0.000 0.915 276 L HN -0.039 nan 8.230 nan 0.000 0.445 277 T N 0.700 115.431 114.554 0.296 0.000 2.720 277 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 277 T C -0.608 174.164 174.700 0.121 0.000 1.037 277 T CA 1.903 64.115 62.100 0.186 0.000 1.144 277 T CB -1.254 67.595 68.868 -0.032 0.000 0.864 277 T HN 0.285 nan 8.240 nan 0.000 0.444 278 P HA -0.079 nan 4.420 nan 0.000 0.218 278 P C 1.167 178.454 177.300 -0.023 0.000 1.146 278 P CA 0.694 63.804 63.100 0.017 0.000 0.813 278 P CB -0.168 31.554 31.700 0.036 0.000 0.778 279 F N -0.628 119.225 119.950 -0.160 0.000 2.102 279 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 279 F C 1.833 177.353 175.800 -0.467 0.000 1.105 279 F CA 1.600 59.319 58.000 -0.468 0.000 1.239 279 F CB -0.810 37.608 39.000 -0.971 0.000 0.991 279 F HN -0.203 nan 8.300 nan 0.000 0.474 280 F N 0.223 120.083 119.950 -0.150 0.000 2.259 280 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 280 F C 2.260 177.952 175.800 -0.180 0.000 1.088 280 F CA 0.969 58.860 58.000 -0.182 0.000 1.358 280 F CB -0.692 38.373 39.000 0.108 0.000 1.040 280 F HN -0.064 nan 8.300 nan 0.000 0.505 281 I N 0.064 120.655 120.570 0.035 0.000 2.394 281 I HA -0.273 3.896 4.170 -0.000 0.000 0.251 281 I C 1.898 177.935 176.117 -0.133 0.000 1.136 281 I CA 0.851 62.144 61.300 -0.011 0.000 1.425 281 I CB -0.457 37.484 38.000 -0.099 0.000 1.079 281 I HN 0.155 nan 8.210 nan 0.000 0.425 282 N N 0.773 119.326 118.700 -0.246 0.000 2.223 282 N HA -0.181 4.558 4.740 -0.000 0.000 0.185 282 N C 1.809 177.100 175.510 -0.364 0.000 1.016 282 N CA 1.182 54.059 53.050 -0.287 0.000 0.863 282 N CB -0.188 38.089 38.487 -0.352 0.000 0.983 282 N HN 0.535 nan 8.380 nan 0.000 0.429 283 Q N 0.639 120.128 119.800 -0.519 0.000 2.016 283 Q HA 0.032 4.371 4.340 -0.000 0.000 0.200 283 Q C 2.192 177.696 176.000 -0.827 0.000 0.978 283 Q CA 1.401 56.771 55.803 -0.722 0.000 0.833 283 Q CB -0.215 28.044 28.738 -0.799 0.000 0.895 283 Q HN 0.348 nan 8.270 nan 0.000 0.427 284 A N 1.147 123.677 122.820 -0.483 0.000 1.940 284 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 284 A C 2.086 179.679 177.584 0.016 0.000 1.176 284 A CA 1.367 53.292 52.037 -0.186 0.000 0.631 284 A CB -0.358 18.687 19.000 0.075 0.000 0.814 284 A HN 0.249 nan 8.150 nan 0.000 0.446 285 Q N -0.767 119.015 119.800 -0.029 0.000 2.123 285 Q HA -0.087 4.252 4.340 -0.000 0.000 0.199 285 Q C 2.183 178.260 176.000 0.129 0.000 0.966 285 Q CA 1.886 57.724 55.803 0.059 0.000 0.845 285 Q CB -1.040 27.685 28.738 -0.022 0.000 0.907 285 Q HN 0.658 nan 8.270 nan 0.000 0.439 286 T N 0.710 115.278 114.554 0.024 0.000 2.777 286 T HA -0.100 4.249 4.350 -0.000 0.000 0.266 286 T C 1.752 176.619 174.700 0.279 0.000 1.040 286 T CA 0.987 63.147 62.100 0.100 0.000 1.141 286 T CB -0.367 68.515 68.868 0.022 0.000 0.868 286 T HN 0.383 nan 8.240 nan 0.000 0.444 287 Y N -0.220 120.137 120.300 0.096 0.000 2.181 287 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 287 Y C 2.303 178.288 175.900 0.140 0.000 1.146 287 Y CA 0.689 58.859 58.100 0.117 0.000 1.164 287 Y CB -0.374 38.158 38.460 0.121 0.000 0.982 287 Y HN 0.165 nan 8.280 nan 0.000 0.515 288 F N 1.386 121.475 119.950 0.233 0.000 2.134 288 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 288 F C 2.399 178.272 175.800 0.122 0.000 1.097 288 F CA 1.442 59.540 58.000 0.163 0.000 1.264 288 F CB -0.248 38.842 39.000 0.150 0.000 1.001 288 F HN -0.017 nan 8.300 nan 0.000 0.479 289 Q N 0.472 120.456 119.800 0.306 0.000 2.119 289 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 289 Q C 2.488 178.530 176.000 0.070 0.000 0.972 289 Q CA 1.784 57.700 55.803 0.188 0.000 0.847 289 Q CB -0.520 28.334 28.738 0.192 0.000 0.903 289 Q HN 0.537 nan 8.270 nan 0.000 0.433 290 I N 0.394 121.022 120.570 0.098 0.000 2.202 290 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 290 I C 2.302 178.441 176.117 0.037 0.000 1.091 290 I CA 1.067 62.422 61.300 0.092 0.000 1.368 290 I CB -0.390 37.693 38.000 0.137 0.000 1.058 290 I HN 0.065 nan 8.210 nan 0.000 0.410 291 A N 0.706 123.479 122.820 -0.079 0.000 1.902 291 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 291 A C 2.365 179.610 177.584 -0.566 0.000 1.181 291 A CA 2.019 53.807 52.037 -0.416 0.000 0.623 291 A CB -0.599 17.991 19.000 -0.682 0.000 0.818 291 A HN 0.384 nan 8.150 nan 0.000 0.443 292 K N -0.354 119.779 120.400 -0.445 0.000 2.074 292 K HA -0.258 4.061 4.320 -0.000 0.000 0.209 292 K C 2.166 178.687 176.600 -0.130 0.000 1.048 292 K CA 1.903 58.005 56.287 -0.308 0.000 0.926 292 K CB -0.250 32.136 32.500 -0.189 0.000 0.713 292 K HN 0.646 nan 8.250 nan 0.000 0.444 293 Q N -0.688 119.088 119.800 -0.040 0.000 2.124 293 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 293 Q C 2.163 178.240 176.000 0.129 0.000 0.977 293 Q CA 1.482 57.319 55.803 0.055 0.000 0.850 293 Q CB -0.161 28.627 28.738 0.083 0.000 0.901 293 Q HN 0.570 nan 8.270 nan 0.000 0.429 294 G N -0.026 108.889 108.800 0.191 0.000 2.394 294 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 294 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 294 G C 1.499 176.628 174.900 0.381 0.000 1.165 294 G CA 0.544 45.935 45.100 0.486 0.000 0.784 294 G HN 0.186 nan 8.290 nan 0.000 0.535 295 V N 0.603 120.468 119.914 -0.081 0.000 2.343 295 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 295 V C 2.925 179.002 176.094 -0.028 0.000 1.051 295 V CA 2.229 64.426 62.300 -0.172 0.000 1.036 295 V CB -0.541 31.034 31.823 -0.414 0.000 0.654 295 V HN 0.430 nan 8.190 nan 0.000 0.451 296 Q N -0.467 119.312 119.800 -0.035 0.000 2.050 296 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 296 Q C 2.112 178.148 176.000 0.059 0.000 0.980 296 Q CA 2.061 57.846 55.803 -0.031 0.000 0.840 296 Q CB -0.286 28.537 28.738 0.142 0.000 0.898 296 Q HN 0.750 nan 8.270 nan 0.000 0.424 297 D N 0.289 120.778 120.400 0.148 0.000 2.104 297 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 297 D C 1.798 178.211 176.300 0.188 0.000 0.994 297 D CA 0.960 55.078 54.000 0.197 0.000 0.830 297 D CB -0.014 40.936 40.800 0.250 0.000 0.959 297 D HN 0.102 nan 8.370 nan 0.000 0.452 298 L N -0.591 120.724 121.223 0.154 0.000 1.994 298 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 298 L C 1.793 178.498 176.870 -0.275 0.000 1.071 298 L CA 1.735 56.490 54.840 -0.142 0.000 0.745 298 L CB -0.959 40.760 42.059 -0.565 0.000 0.892 298 L HN 0.251 nan 8.230 nan 0.000 0.431 299 Y N -2.539 117.750 120.300 -0.017 0.000 2.420 299 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 299 Y C 1.778 177.703 175.900 0.042 0.000 1.119 299 Y CA 1.211 59.285 58.100 -0.044 0.000 1.229 299 Y CB -0.090 38.339 38.460 -0.052 0.000 1.026 299 Y HN 0.211 nan 8.280 nan 0.000 0.554 300 Y N -1.915 118.552 120.300 0.278 0.000 2.472 300 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 300 Y C 2.273 178.244 175.900 0.118 0.000 1.154 300 Y CA 0.139 58.350 58.100 0.186 0.000 1.238 300 Y CB -0.267 38.290 38.460 0.161 0.000 1.287 300 Y HN -0.016 nan 8.280 nan 0.000 0.524 301 N N -0.019 118.829 118.700 0.246 0.000 2.171 301 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 301 N C 1.378 176.946 175.510 0.097 0.000 1.021 301 N CA 1.487 54.627 53.050 0.149 0.000 0.854 301 N CB -0.025 38.537 38.487 0.125 0.000 0.994 301 N HN 0.271 nan 8.380 nan 0.000 0.426 302 C N -0.207 119.144 119.300 0.085 0.000 2.541 302 C HA 0.222 4.682 4.460 -0.000 0.000 0.284 302 C C 2.552 177.552 174.990 0.017 0.000 1.341 302 C CA -0.132 58.908 59.018 0.037 0.000 1.732 302 C CB -0.891 26.868 27.740 0.031 0.000 2.126 302 C HN 0.419 nan 8.230 nan 0.000 0.505 303 L N 0.848 122.092 121.223 0.036 0.000 2.221 303 L HA 0.197 4.536 4.340 -0.000 0.000 0.202 303 L C 2.769 179.703 176.870 0.106 0.000 1.074 303 L CA 1.441 56.305 54.840 0.039 0.000 0.795 303 L CB -1.137 40.956 42.059 0.055 0.000 0.960 303 L HN 0.436 nan 8.230 nan 0.000 0.458 304 G N -0.448 108.457 108.800 0.174 0.000 2.443 304 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 304 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 304 G C 0.800 175.780 174.900 0.133 0.000 1.131 304 G CA 0.732 45.947 45.100 0.193 0.000 0.775 304 G HN 0.268 nan 8.290 nan 0.000 0.547 305 D N 0.104 120.575 120.400 0.117 0.000 2.440 305 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 305 D C 0.215 176.550 176.300 0.057 0.000 1.150 305 D CA -0.381 53.666 54.000 0.079 0.000 0.832 305 D CB 0.212 41.057 40.800 0.076 0.000 0.992 305 D HN 0.226 nan 8.370 nan 0.000 0.502 306 D N 2.209 122.649 120.400 0.066 0.000 2.533 306 D HA -0.062 4.578 4.640 -0.000 0.000 0.236 306 D C -1.162 175.159 176.300 0.036 0.000 1.137 306 D CA -0.904 53.131 54.000 0.058 0.000 0.867 306 D CB 1.845 42.708 40.800 0.105 0.000 1.170 306 D HN 0.009 nan 8.370 nan 0.000 0.474 307 P HA -0.136 nan 4.420 nan 0.000 0.221 307 P C 0.823 178.071 177.300 -0.086 0.000 1.145 307 P CA 1.171 64.255 63.100 -0.026 0.000 0.795 307 P CB 0.403 32.090 31.700 -0.022 0.000 0.775 308 E N -1.821 118.295 120.200 -0.140 0.000 2.421 308 E HA 0.104 4.454 4.350 -0.000 0.000 0.209 308 E C 0.725 176.939 176.600 -0.644 0.000 0.871 308 E CA 0.028 56.179 56.400 -0.415 0.000 1.064 308 E CB 0.304 29.666 29.700 -0.564 0.000 1.075 308 E HN 0.115 nan 8.360 nan 0.000 0.513 309 F N -0.027 119.924 119.950 0.003 0.000 2.683 309 F HA 0.261 4.788 4.527 -0.000 0.000 0.306 309 F C 1.858 177.706 175.800 0.080 0.000 1.102 309 F CA -0.175 57.856 58.000 0.053 0.000 1.244 309 F CB 0.714 39.746 39.000 0.052 0.000 1.029 309 F HN -0.052 nan 8.300 nan 0.000 0.545 310 S N 0.907 116.688 115.700 0.136 0.000 2.368 310 S HA -0.314 4.156 4.470 -0.000 0.000 0.226 310 S C 2.001 176.654 174.600 0.088 0.000 1.044 310 S CA 2.608 60.867 58.200 0.098 0.000 1.062 310 S CB -0.336 62.894 63.200 0.051 0.000 0.931 310 S HN 0.493 nan 8.310 nan 0.000 0.440 311 D N -1.257 119.190 120.400 0.078 0.000 2.144 311 D HA -0.127 4.512 4.640 -0.000 0.000 0.199 311 D C 1.802 178.154 176.300 0.088 0.000 0.984 311 D CA 1.353 55.392 54.000 0.064 0.000 0.834 311 D CB -0.334 40.495 40.800 0.049 0.000 0.955 311 D HN 0.635 nan 8.370 nan 0.000 0.465 312 Y N 1.073 121.401 120.300 0.047 0.000 2.114 312 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 312 Y C 1.899 177.787 175.900 -0.019 0.000 1.143 312 Y CA 1.722 59.850 58.100 0.048 0.000 1.135 312 Y CB -0.507 38.049 38.460 0.160 0.000 0.980 312 Y HN -0.046 nan 8.280 nan 0.000 0.499 313 N N 0.567 119.236 118.700 -0.051 0.000 2.149 313 N HA -0.159 4.580 4.740 -0.000 0.000 0.188 313 N C 1.842 177.184 175.510 -0.280 0.000 1.019 313 N CA 1.619 54.532 53.050 -0.229 0.000 0.857 313 N CB -0.379 38.106 38.487 -0.003 0.000 0.997 313 N HN 0.479 nan 8.380 nan 0.000 0.426 314 R N -0.061 120.358 120.500 -0.135 0.000 2.115 314 R HA 0.027 4.367 4.340 -0.000 0.000 0.230 314 R C 1.923 178.126 176.300 -0.161 0.000 1.111 314 R CA 1.142 57.184 56.100 -0.097 0.000 0.976 314 R CB -0.399 29.894 30.300 -0.012 0.000 0.870 314 R HN 0.180 nan 8.270 nan 0.000 0.445 315 T N 0.774 115.201 114.554 -0.211 0.000 2.746 315 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 315 T C 1.974 176.464 174.700 -0.351 0.000 1.039 315 T CA 1.153 63.126 62.100 -0.212 0.000 1.142 315 T CB -0.047 68.705 68.868 -0.193 0.000 0.866 315 T HN -0.006 nan 8.240 nan 0.000 0.444 316 V N 1.406 120.955 119.914 -0.608 0.000 2.358 316 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 316 V C 2.409 177.851 176.094 -1.086 0.000 1.047 316 V CA 1.528 63.284 62.300 -0.906 0.000 1.035 316 V CB -0.510 30.618 31.823 -1.158 0.000 0.658 316 V HN 0.499 nan 8.190 nan 0.000 0.452 317 M N -1.029 118.064 119.600 -0.845 0.000 2.319 317 M HA -0.099 4.381 4.480 -0.000 0.000 0.265 317 M C 2.378 178.565 176.300 -0.188 0.000 1.068 317 M CA 1.368 56.209 55.300 -0.765 0.000 1.118 317 M CB -0.341 31.794 32.600 -0.776 0.000 1.395 317 M HN 0.167 nan 8.290 nan 0.000 0.435 318 R N 0.481 120.936 120.500 -0.076 0.000 2.073 318 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 318 R C 2.181 178.610 176.300 0.215 0.000 1.120 318 R CA 1.117 57.344 56.100 0.212 0.000 0.967 318 R CB -0.188 30.226 30.300 0.190 0.000 0.862 318 R HN 0.363 nan 8.270 nan 0.000 0.436 319 N N 0.342 119.052 118.700 0.017 0.000 2.043 319 N HA -0.207 4.532 4.740 -0.000 0.000 0.193 319 N C 1.435 177.092 175.510 0.244 0.000 1.037 319 N CA 1.444 54.532 53.050 0.064 0.000 0.851 319 N CB -0.200 38.227 38.487 -0.099 0.000 1.027 319 N HN 0.240 nan 8.380 nan 0.000 0.422 320 W N 1.373 122.726 121.300 0.089 0.000 2.342 320 W HA -0.021 4.639 4.660 -0.000 0.000 0.297 320 W C 2.452 179.176 176.519 0.342 0.000 1.213 320 W CA 1.040 58.521 57.345 0.228 0.000 1.251 320 W CB -1.479 28.105 29.460 0.207 0.000 1.136 320 W HN 0.115 nan 8.180 nan 0.000 0.526 321 T N -0.407 114.440 114.554 0.489 0.000 2.777 321 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 321 T C 2.079 176.851 174.700 0.122 0.000 1.040 321 T CA 1.865 64.113 62.100 0.246 0.000 1.141 321 T CB -0.761 67.975 68.868 -0.219 0.000 0.868 321 T HN 0.261 nan 8.240 nan 0.000 0.444 322 G N 1.315 110.247 108.800 0.221 0.000 2.408 322 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 322 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 322 G C 1.474 176.460 174.900 0.143 0.000 1.150 322 G CA 0.850 46.128 45.100 0.297 0.000 0.776 322 G HN 0.470 nan 8.290 nan 0.000 0.542 323 K N -0.691 119.760 120.400 0.084 0.000 2.097 323 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 323 K C 1.954 178.319 176.600 -0.392 0.000 1.049 323 K CA 1.140 57.321 56.287 -0.177 0.000 0.933 323 K CB -0.246 32.111 32.500 -0.239 0.000 0.717 323 K HN 0.517 nan 8.250 nan 0.000 0.442 324 W N 0.145 121.498 121.300 0.089 0.000 3.114 324 W HA 0.107 4.767 4.660 -0.000 0.000 0.279 324 W C 1.548 178.076 176.519 0.015 0.000 1.277 324 W CA -0.687 56.678 57.345 0.034 0.000 1.630 324 W CB 0.116 29.591 29.460 0.026 0.000 1.087 324 W HN 0.080 nan 8.180 nan 0.000 0.637 325 L N 1.120 122.448 121.223 0.175 0.000 2.046 325 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 325 L C 2.222 179.129 176.870 0.062 0.000 1.077 325 L CA 2.083 56.966 54.840 0.072 0.000 0.747 325 L CB -0.873 41.243 42.059 0.095 0.000 0.896 325 L HN 0.056 nan 8.230 nan 0.000 0.432 326 E N -0.546 119.689 120.200 0.058 0.000 2.017 326 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 326 E C -0.419 176.200 176.600 0.032 0.000 0.997 326 E CA 1.653 58.072 56.400 0.031 0.000 0.804 326 E CB -0.822 28.877 29.700 -0.001 0.000 0.757 326 E HN 0.365 nan 8.360 nan 0.000 0.448 327 P HA -0.121 nan 4.420 nan 0.000 0.218 327 P C 1.056 178.414 177.300 0.096 0.000 1.148 327 P CA 1.658 64.794 63.100 0.060 0.000 0.822 327 P CB -0.013 31.758 31.700 0.118 0.000 0.784 328 T N -0.832 113.813 114.554 0.152 0.000 2.777 328 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 328 T C 1.763 176.515 174.700 0.087 0.000 1.040 328 T CA 0.947 63.157 62.100 0.184 0.000 1.141 328 T CB -0.795 68.162 68.868 0.149 0.000 0.868 328 T HN 0.078 nan 8.240 nan 0.000 0.444 329 I N 1.304 121.896 120.570 0.036 0.000 2.226 329 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 329 I C 2.881 179.019 176.117 0.034 0.000 1.100 329 I CA 1.048 62.355 61.300 0.013 0.000 1.374 329 I CB -0.409 37.595 38.000 0.005 0.000 1.057 329 I HN 0.198 nan 8.210 nan 0.000 0.413 330 A N 0.664 123.505 122.820 0.035 0.000 1.902 330 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 330 A C 2.534 180.146 177.584 0.048 0.000 1.181 330 A CA 1.882 53.938 52.037 0.030 0.000 0.623 330 A CB -0.822 18.185 19.000 0.012 0.000 0.818 330 A HN 0.439 nan 8.150 nan 0.000 0.443 331 A N -0.280 122.564 122.820 0.039 0.000 1.877 331 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 331 A C 2.193 179.923 177.584 0.243 0.000 1.186 331 A CA 1.530 53.562 52.037 -0.007 0.000 0.620 331 A CB -0.642 18.167 19.000 -0.318 0.000 0.822 331 A HN 0.468 nan 8.150 nan 0.000 0.443 332 L N -1.121 120.274 121.223 0.287 0.000 2.046 332 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 332 L C 2.839 179.819 176.870 0.183 0.000 1.077 332 L CA 1.705 56.708 54.840 0.272 0.000 0.747 332 L CB -0.466 41.613 42.059 0.033 0.000 0.896 332 L HN 0.445 nan 8.230 nan 0.000 0.432 333 R N 0.183 120.746 120.500 0.104 0.000 2.083 333 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 333 R C 1.823 178.179 176.300 0.094 0.000 1.137 333 R CA 2.150 58.293 56.100 0.070 0.000 0.951 333 R CB -0.229 30.095 30.300 0.039 0.000 0.851 333 R HN 0.351 nan 8.270 nan 0.000 0.434 334 D N -0.321 120.148 120.400 0.115 0.000 2.144 334 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 334 D C 1.498 177.852 176.300 0.090 0.000 0.978 334 D CA 0.848 54.901 54.000 0.088 0.000 0.833 334 D CB -0.326 40.526 40.800 0.086 0.000 0.961 334 D HN 0.186 nan 8.370 nan 0.000 0.470 335 F N 0.987 120.964 119.950 0.044 0.000 2.333 335 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 335 F C 2.029 177.779 175.800 -0.083 0.000 1.083 335 F CA 0.797 58.771 58.000 -0.044 0.000 1.395 335 F CB -0.040 39.024 39.000 0.107 0.000 1.056 335 F HN -0.157 nan 8.300 nan 0.000 0.529 336 M N -0.121 119.533 119.600 0.091 0.000 2.346 336 M HA -0.090 4.389 4.480 -0.000 0.000 0.263 336 M C 2.487 178.807 176.300 0.033 0.000 1.064 336 M CA 1.211 56.612 55.300 0.168 0.000 1.083 336 M CB -2.248 30.451 32.600 0.166 0.000 1.399 336 M HN 0.248 nan 8.290 nan 0.000 0.435 337 G N -0.104 108.636 108.800 -0.099 0.000 2.498 337 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 337 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 337 G C 1.535 176.295 174.900 -0.233 0.000 1.119 337 G CA 0.331 45.363 45.100 -0.113 0.000 0.766 337 G HN 0.413 nan 8.290 nan 0.000 0.552 338 L N -0.470 120.430 121.223 -0.538 0.000 2.201 338 L HA 0.245 4.585 4.340 -0.000 0.000 0.212 338 L C 2.331 178.946 176.870 -0.425 0.000 1.105 338 L CA 1.191 55.578 54.840 -0.756 0.000 0.775 338 L CB -0.455 40.674 42.059 -1.551 0.000 0.913 338 L HN 0.242 nan 8.230 nan 0.000 0.440 339 F N -0.417 119.450 119.950 -0.137 0.000 2.234 339 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 339 F C 2.437 178.255 175.800 0.030 0.000 1.087 339 F CA 0.922 58.941 58.000 0.031 0.000 1.340 339 F CB -0.675 38.365 39.000 0.066 0.000 1.031 339 F HN 0.175 nan 8.300 nan 0.000 0.500 340 A N -0.239 122.679 122.820 0.163 0.000 2.121 340 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 340 A C 2.085 179.735 177.584 0.111 0.000 1.154 340 A CA 1.100 53.206 52.037 0.115 0.000 0.679 340 A CB -0.422 18.618 19.000 0.067 0.000 0.795 340 A HN 0.261 nan 8.150 nan 0.000 0.458 341 K N -0.618 119.850 120.400 0.114 0.000 2.361 341 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 341 K C 0.104 176.923 176.600 0.364 0.000 1.039 341 K CA -0.067 56.325 56.287 0.176 0.000 1.001 341 K CB -0.086 32.464 32.500 0.084 0.000 0.795 341 K HN 0.428 nan 8.250 nan 0.000 0.495 342 L N 2.553 123.960 121.223 0.306 0.000 2.467 342 L HA 0.078 4.418 4.340 -0.000 0.000 0.270 342 L C -2.080 174.940 176.870 0.250 0.000 1.205 342 L CA -1.837 53.148 54.840 0.242 0.000 0.828 342 L CB -0.248 41.876 42.059 0.109 0.000 1.101 342 L HN -0.158 nan 8.230 nan 0.000 0.479 343 P HA 0.028 nan 4.420 nan 0.000 0.266 343 P C -0.678 176.717 177.300 0.159 0.000 1.195 343 P CA -0.197 63.043 63.100 0.232 0.000 0.768 343 P CB 0.567 32.438 31.700 0.285 0.000 0.838 344 A N 3.063 125.952 122.820 0.115 0.000 2.561 344 A HA 0.379 4.699 4.320 -0.000 0.000 0.234 344 A C 1.593 179.207 177.584 0.051 0.000 1.055 344 A CA 0.804 52.888 52.037 0.077 0.000 0.756 344 A CB -1.262 17.773 19.000 0.060 0.000 0.986 344 A HN 0.910 nan 8.150 nan 0.000 0.505 345 G N 1.463 110.282 108.800 0.031 0.000 2.179 345 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 345 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 345 G C 0.954 175.840 174.900 -0.023 0.000 0.977 345 G CA 1.142 46.241 45.100 -0.001 0.000 0.641 345 G HN 1.087 nan 8.290 nan 0.000 0.533 346 T N -0.731 113.830 114.554 0.011 0.000 2.737 346 T HA 0.245 4.595 4.350 -0.000 0.000 0.265 346 T C 1.175 175.854 174.700 -0.034 0.000 1.038 346 T CA 2.352 64.446 62.100 -0.009 0.000 1.144 346 T CB 0.005 68.953 68.868 0.133 0.000 0.866 346 T HN 0.963 nan 8.240 nan 0.000 0.434 347 T N 0.574 115.125 114.554 -0.004 0.000 2.739 347 T HA 0.490 4.840 4.350 -0.000 0.000 0.303 347 T C -2.349 172.321 174.700 -0.051 0.000 1.389 347 T CA -0.876 61.201 62.100 -0.039 0.000 1.001 347 T CB 1.832 70.679 68.868 -0.034 0.000 1.436 347 T HN 0.273 nan 8.240 nan 0.000 0.500 348 D N 0.260 120.610 120.400 -0.084 0.000 2.533 348 D HA 0.399 5.039 4.640 -0.000 0.000 0.247 348 D C 0.836 177.064 176.300 -0.120 0.000 1.056 348 D CA -0.846 53.107 54.000 -0.079 0.000 1.054 348 D CB 1.141 41.911 40.800 -0.050 0.000 1.400 348 D HN 0.569 nan 8.370 nan 0.000 0.533 349 K N -0.424 119.921 120.400 -0.090 0.000 2.152 349 K HA -0.208 4.111 4.320 -0.000 0.000 0.206 349 K C 1.548 178.109 176.600 -0.064 0.000 1.048 349 K CA 1.436 57.668 56.287 -0.092 0.000 0.933 349 K CB 0.091 32.561 32.500 -0.050 0.000 0.721 349 K HN 0.537 nan 8.250 nan 0.000 0.447 350 E N 0.402 120.578 120.200 -0.039 0.000 2.072 350 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 350 E C 1.657 178.254 176.600 -0.005 0.000 0.985 350 E CA 1.122 57.517 56.400 -0.007 0.000 0.801 350 E CB 0.153 29.852 29.700 -0.003 0.000 0.750 350 E HN 0.378 nan 8.360 nan 0.000 0.452 351 E N 0.405 120.582 120.200 -0.039 0.000 2.051 351 E HA -0.197 4.152 4.350 -0.000 0.000 0.192 351 E C 2.273 178.855 176.600 -0.030 0.000 0.991 351 E CA 1.089 57.467 56.400 -0.036 0.000 0.799 351 E CB -0.131 29.529 29.700 -0.066 0.000 0.748 351 E HN 0.353 nan 8.360 nan 0.000 0.449 352 I N 1.213 121.713 120.570 -0.117 0.000 2.127 352 I HA -0.296 3.874 4.170 -0.000 0.000 0.241 352 I C 2.548 178.686 176.117 0.034 0.000 1.075 352 I CA 1.440 62.666 61.300 -0.125 0.000 1.334 352 I CB -0.598 37.144 38.000 -0.429 0.000 1.040 352 I HN 0.109 nan 8.210 nan 0.000 0.405 353 T N 0.867 115.421 114.554 0.000 0.000 2.665 353 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 353 T C 2.041 176.825 174.700 0.141 0.000 1.035 353 T CA 1.625 63.744 62.100 0.032 0.000 1.151 353 T CB -0.480 68.434 68.868 0.077 0.000 0.862 353 T HN 0.510 nan 8.240 nan 0.000 0.438 354 A N 1.939 124.863 122.820 0.174 0.000 1.908 354 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 354 A C 2.611 180.322 177.584 0.212 0.000 1.181 354 A CA 2.343 54.511 52.037 0.219 0.000 0.627 354 A CB -0.961 18.110 19.000 0.120 0.000 0.818 354 A HN 0.635 nan 8.150 nan 0.000 0.445 355 S N -0.797 115.011 115.700 0.181 0.000 2.402 355 S HA -0.079 4.390 4.470 -0.000 0.000 0.229 355 S C 1.755 176.555 174.600 0.334 0.000 1.021 355 S CA 1.326 59.649 58.200 0.204 0.000 0.974 355 S CB -0.443 62.842 63.200 0.142 0.000 0.800 355 S HN 0.212 nan 8.310 nan 0.000 0.484 356 L N 0.824 122.243 121.223 0.327 0.000 2.046 356 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 356 L C 2.296 179.209 176.870 0.072 0.000 1.077 356 L CA 1.509 56.436 54.840 0.146 0.000 0.747 356 L CB -1.477 40.509 42.059 -0.121 0.000 0.896 356 L HN 0.362 nan 8.230 nan 0.000 0.432 357 Y N -0.803 119.578 120.300 0.135 0.000 2.293 357 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 357 Y C 2.691 178.670 175.900 0.133 0.000 1.137 357 Y CA 0.818 58.990 58.100 0.119 0.000 1.202 357 Y CB -0.025 38.489 38.460 0.090 0.000 0.990 357 Y HN 0.137 nan 8.280 nan 0.000 0.537 358 R N -0.689 119.979 120.500 0.279 0.000 2.062 358 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 358 R C 2.156 178.581 176.300 0.209 0.000 1.136 358 R CA 1.610 57.833 56.100 0.206 0.000 0.948 358 R CB -0.718 29.671 30.300 0.148 0.000 0.845 358 R HN 0.175 nan 8.270 nan 0.000 0.430 359 V N 0.540 120.585 119.914 0.218 0.000 2.343 359 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 359 V C 2.339 178.584 176.094 0.252 0.000 1.051 359 V CA 1.473 63.900 62.300 0.213 0.000 1.036 359 V CB -0.225 31.741 31.823 0.238 0.000 0.654 359 V HN 0.130 nan 8.190 nan 0.000 0.451 360 V N 0.058 120.116 119.914 0.240 0.000 2.358 360 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 360 V C 2.241 178.578 176.094 0.405 0.000 1.047 360 V CA 2.049 64.535 62.300 0.309 0.000 1.035 360 V CB -0.613 31.340 31.823 0.215 0.000 0.658 360 V HN 0.549 nan 8.190 nan 0.000 0.452 361 D N -0.007 120.591 120.400 0.329 0.000 2.144 361 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 361 D C 1.890 178.341 176.300 0.252 0.000 0.978 361 D CA 1.201 55.365 54.000 0.274 0.000 0.833 361 D CB -0.302 40.630 40.800 0.220 0.000 0.961 361 D HN 0.409 nan 8.370 nan 0.000 0.470 362 D N -0.540 120.022 120.400 0.271 0.000 2.178 362 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 362 D C 1.860 178.380 176.300 0.367 0.000 0.974 362 D CA 0.422 54.580 54.000 0.263 0.000 0.841 362 D CB -0.315 40.638 40.800 0.255 0.000 0.953 362 D HN 0.332 nan 8.370 nan 0.000 0.478 363 W N 1.706 123.169 121.300 0.272 0.000 2.381 363 W HA -0.030 4.630 4.660 -0.000 0.000 0.301 363 W C 2.016 178.735 176.519 0.333 0.000 1.205 363 W CA 0.847 58.417 57.345 0.375 0.000 1.285 363 W CB -0.405 29.188 29.460 0.223 0.000 1.133 363 W HN -0.164 nan 8.180 nan 0.000 0.521 364 I N 0.973 121.626 120.570 0.137 0.000 2.226 364 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 364 I C 2.695 178.755 176.117 -0.094 0.000 1.100 364 I CA 1.950 63.188 61.300 -0.103 0.000 1.374 364 I CB -1.283 36.777 38.000 0.100 0.000 1.057 364 I HN 0.255 nan 8.210 nan 0.000 0.413 365 E N 0.797 121.001 120.200 0.007 0.000 2.046 365 E HA -0.241 4.108 4.350 -0.000 0.000 0.190 365 E C 1.719 178.267 176.600 -0.088 0.000 0.982 365 E CA 1.755 58.143 56.400 -0.020 0.000 0.800 365 E CB -0.636 29.082 29.700 0.030 0.000 0.756 365 E HN 0.488 nan 8.360 nan 0.000 0.449 366 D N -1.671 118.675 120.400 -0.089 0.000 2.234 366 D HA 0.063 4.703 4.640 -0.000 0.000 0.205 366 D C 1.035 177.004 176.300 -0.552 0.000 0.962 366 D CA 1.002 54.816 54.000 -0.309 0.000 0.855 366 D CB 0.116 40.688 40.800 -0.380 0.000 0.951 366 D HN 0.659 nan 8.370 nan 0.000 0.500 367 Y N -0.418 119.767 120.300 -0.192 0.000 3.012 367 Y HA 0.405 4.955 4.550 -0.000 0.000 0.236 367 Y C 2.184 177.807 175.900 -0.463 0.000 1.017 367 Y CA 0.024 57.972 58.100 -0.254 0.000 1.364 367 Y CB -0.726 37.654 38.460 -0.133 0.000 1.491 367 Y HN -0.137 nan 8.280 nan 0.000 0.435 368 A N 1.096 123.573 122.820 -0.571 0.000 1.869 368 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 368 A C 2.348 179.827 177.584 -0.175 0.000 1.203 368 A CA 3.246 54.999 52.037 -0.473 0.000 0.638 368 A CB -1.413 17.148 19.000 -0.732 0.000 0.831 368 A HN 0.532 nan 8.150 nan 0.000 0.450 369 S N -0.349 115.239 115.700 -0.186 0.000 2.383 369 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 369 S C 1.877 176.383 174.600 -0.156 0.000 1.030 369 S CA 1.287 59.415 58.200 -0.120 0.000 1.002 369 S CB -0.557 62.582 63.200 -0.101 0.000 0.829 369 S HN 0.521 nan 8.310 nan 0.000 0.467 370 R N 1.891 122.210 120.500 -0.302 0.000 2.211 370 R HA 0.006 4.346 4.340 -0.000 0.000 0.240 370 R C 1.998 178.152 176.300 -0.243 0.000 1.144 370 R CA 1.464 57.316 56.100 -0.414 0.000 0.992 370 R CB -1.031 28.615 30.300 -1.090 0.000 0.869 370 R HN 0.870 nan 8.270 nan 0.000 0.462 371 I N -2.520 117.975 120.570 -0.126 0.000 3.947 371 I HA 0.226 4.396 4.170 -0.000 0.000 0.327 371 I C -1.033 175.116 176.117 0.053 0.000 1.519 371 I CA -0.296 61.015 61.300 0.018 0.000 1.122 371 I CB 0.390 38.464 38.000 0.122 0.000 1.146 371 I HN -0.214 nan 8.210 nan 0.000 0.442 372 D N 1.848 122.261 120.400 0.021 0.000 2.772 372 D HA -0.275 4.365 4.640 -0.000 0.000 0.233 372 D C -0.331 176.004 176.300 0.059 0.000 1.143 372 D CA 0.911 54.924 54.000 0.021 0.000 0.700 372 D CB -1.582 39.221 40.800 0.004 0.000 1.076 372 D HN 0.556 nan 8.370 nan 0.000 0.430 373 F N 1.380 121.314 119.950 -0.026 0.000 2.424 373 F HA 0.227 4.753 4.527 -0.000 0.000 0.356 373 F C 0.620 176.427 175.800 0.011 0.000 1.110 373 F CA -0.610 57.399 58.000 0.014 0.000 1.161 373 F CB 0.667 39.694 39.000 0.045 0.000 1.115 373 F HN -0.344 nan 8.300 nan 0.000 0.507 374 K N 6.606 126.663 120.400 -0.571 0.000 2.220 374 K HA 0.366 4.686 4.320 -0.000 0.000 0.283 374 K C -0.414 175.997 176.600 -0.315 0.000 1.098 374 K CA -0.084 56.000 56.287 -0.337 0.000 0.928 374 K CB 0.371 32.716 32.500 -0.259 0.000 1.214 374 K HN 0.616 nan 8.250 nan 0.000 0.442 375 A N 2.867 125.708 122.820 0.036 0.000 2.276 375 A HA 0.199 4.519 4.320 -0.000 0.000 0.316 375 A C -0.377 177.327 177.584 0.201 0.000 1.229 375 A CA -0.661 51.543 52.037 0.279 0.000 0.851 375 A CB 0.485 19.811 19.000 0.543 0.000 1.165 375 A HN 0.550 nan 8.150 nan 0.000 0.513 376 D N 2.796 123.312 120.400 0.193 0.000 2.396 376 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 376 D C 1.402 177.824 176.300 0.204 0.000 1.121 376 D CA -0.428 53.666 54.000 0.157 0.000 0.853 376 D CB 0.750 41.616 40.800 0.111 0.000 1.043 376 D HN 0.664 nan 8.370 nan 0.000 0.500 377 R N 3.027 123.666 120.500 0.232 0.000 2.105 377 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 377 R C 0.754 177.230 176.300 0.292 0.000 1.135 377 R CA 1.299 57.574 56.100 0.291 0.000 0.967 377 R CB -0.269 30.243 30.300 0.354 0.000 0.861 377 R HN 0.310 nan 8.270 nan 0.000 0.442 378 D N 1.186 121.749 120.400 0.271 0.000 2.123 378 D HA -0.173 4.466 4.640 -0.000 0.000 0.200 378 D C 1.971 178.350 176.300 0.132 0.000 0.976 378 D CA 1.003 55.153 54.000 0.250 0.000 0.831 378 D CB -0.395 40.522 40.800 0.195 0.000 0.974 378 D HN 0.425 nan 8.370 nan 0.000 0.469 379 Q N 0.368 120.238 119.800 0.116 0.000 2.096 379 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 379 Q C 2.592 178.630 176.000 0.063 0.000 0.982 379 Q CA 0.895 56.748 55.803 0.083 0.000 0.850 379 Q CB -0.053 28.739 28.738 0.090 0.000 0.901 379 Q HN 0.357 nan 8.270 nan 0.000 0.422 380 I N -0.268 120.349 120.570 0.079 0.000 2.142 380 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 380 I C 2.247 178.342 176.117 -0.037 0.000 1.078 380 I CA 0.935 62.259 61.300 0.041 0.000 1.343 380 I CB -0.410 37.636 38.000 0.077 0.000 1.046 380 I HN 0.046 nan 8.210 nan 0.000 0.405 381 V N 1.019 120.873 119.914 -0.100 0.000 2.287 381 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 381 V C 2.411 178.423 176.094 -0.136 0.000 1.053 381 V CA 1.987 64.148 62.300 -0.232 0.000 1.027 381 V CB -0.769 30.705 31.823 -0.581 0.000 0.646 381 V HN 0.399 nan 8.190 nan 0.000 0.447 382 K N 0.170 120.534 120.400 -0.060 0.000 2.097 382 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 382 K C 2.291 178.881 176.600 -0.017 0.000 1.050 382 K CA 1.292 57.566 56.287 -0.021 0.000 0.938 382 K CB -0.414 32.096 32.500 0.017 0.000 0.718 382 K HN 0.476 nan 8.250 nan 0.000 0.442 383 A N 0.947 123.761 122.820 -0.011 0.000 1.972 383 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 383 A C 2.307 179.882 177.584 -0.015 0.000 1.169 383 A CA 1.377 53.412 52.037 -0.003 0.000 0.635 383 A CB -0.478 18.527 19.000 0.009 0.000 0.810 383 A HN 0.072 nan 8.150 nan 0.000 0.446 384 V N -0.085 119.804 119.914 -0.041 0.000 2.346 384 V HA -0.164 3.956 4.120 -0.000 0.000 0.244 384 V C 2.448 178.519 176.094 -0.038 0.000 1.037 384 V CA 1.536 63.806 62.300 -0.051 0.000 1.029 384 V CB -0.676 31.078 31.823 -0.115 0.000 0.663 384 V HN 0.571 nan 8.190 nan 0.000 0.454 385 L N 0.592 121.784 121.223 -0.051 0.000 2.189 385 L HA -0.192 4.148 4.340 -0.000 0.000 0.214 385 L C 2.597 179.463 176.870 -0.006 0.000 1.097 385 L CA 1.326 56.147 54.840 -0.032 0.000 0.764 385 L CB -0.806 41.230 42.059 -0.038 0.000 0.900 385 L HN 0.391 nan 8.230 nan 0.000 0.436 386 A N 0.285 123.103 122.820 -0.003 0.000 2.186 386 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 386 A C 2.272 179.864 177.584 0.013 0.000 1.159 386 A CA 1.523 53.564 52.037 0.006 0.000 0.680 386 A CB -0.828 18.176 19.000 0.006 0.000 0.787 386 A HN 0.473 nan 8.150 nan 0.000 0.467 387 G N -1.023 107.788 108.800 0.018 0.000 2.623 387 G HA2 0.241 4.201 3.960 -0.000 0.000 0.214 387 G HA3 0.241 4.201 3.960 -0.000 0.000 0.214 387 G C 0.567 175.491 174.900 0.040 0.000 1.138 387 G CA -0.281 44.837 45.100 0.030 0.000 0.794 387 G HN 0.412 nan 8.290 nan 0.000 0.535 388 L N 1.944 123.193 121.223 0.043 0.000 2.530 388 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 388 L C 0.602 177.495 176.870 0.039 0.000 1.141 388 L CA -0.055 54.818 54.840 0.055 0.000 0.905 388 L CB 0.574 42.652 42.059 0.031 0.000 1.202 388 L HN 0.134 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.427 120.400 0.044 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.306 56.287 0.032 0.000 0.838 389 K CB 0.000 32.516 32.500 0.027 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543