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 1fz6_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 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.509 120.112 119.600 0.004 0.000 2.091 3 M HA 0.179 4.658 4.480 -0.000 0.000 0.259 3 M C 1.428 177.731 176.300 0.005 0.000 1.076 3 M CA 1.829 57.132 55.300 0.005 0.000 1.111 3 M CB -0.925 31.678 32.600 0.004 0.000 1.291 3 M HN 0.393 nan 8.290 nan 0.000 0.417 4 L N 0.484 121.709 121.223 0.005 0.000 2.529 4 L HA 0.436 4.776 4.340 -0.000 0.000 0.223 4 L C 1.062 177.936 176.870 0.005 0.000 1.113 4 L CA 1.077 55.920 54.840 0.005 0.000 0.861 4 L CB -0.506 41.556 42.059 0.005 0.000 1.012 4 L HN 0.807 nan 8.230 nan 0.000 0.461 5 G N -0.276 108.527 108.800 0.005 0.000 2.756 5 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.678 5 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.678 5 G C 0.438 175.341 174.900 0.005 0.000 1.349 5 G CA -0.015 45.088 45.100 0.005 0.000 0.847 5 G HN 0.211 nan 8.290 nan 0.000 0.548 6 E N -0.298 119.905 120.200 0.005 0.000 2.127 6 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 6 E C 1.641 178.244 176.600 0.005 0.000 0.964 6 E CA 0.077 56.480 56.400 0.005 0.000 0.832 6 E CB 0.293 29.996 29.700 0.005 0.000 0.790 6 E HN 0.545 nan 8.360 nan 0.000 0.465 7 R N 2.174 122.677 120.500 0.005 0.000 2.449 7 R HA 0.066 4.406 4.340 -0.000 0.000 0.296 7 R C -0.544 175.759 176.300 0.006 0.000 1.047 7 R CA 0.146 56.250 56.100 0.006 0.000 1.018 7 R CB 0.416 30.719 30.300 0.006 0.000 0.962 7 R HN -0.077 nan 8.270 nan 0.000 0.428 8 R N 3.820 124.324 120.500 0.006 0.000 2.368 8 R HA 0.302 4.641 4.340 -0.000 0.000 0.302 8 R C -0.382 175.922 176.300 0.006 0.000 1.002 8 R CA -0.591 55.513 56.100 0.006 0.000 0.929 8 R CB 1.526 31.829 30.300 0.005 0.000 1.073 8 R HN 0.534 nan 8.270 nan 0.000 0.464 9 R N 0.971 121.475 120.500 0.007 0.000 2.445 9 R HA 0.198 4.538 4.340 -0.000 0.000 0.308 9 R C 1.136 177.440 176.300 0.007 0.000 0.961 9 R CA -0.449 55.655 56.100 0.007 0.000 0.862 9 R CB 1.630 31.935 30.300 0.008 0.000 1.144 9 R HN 0.876 nan 8.270 nan 0.000 0.447 10 G N 2.273 111.077 108.800 0.007 0.000 2.485 10 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 10 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 10 G C 1.076 175.980 174.900 0.007 0.000 1.115 10 G CA 0.623 45.727 45.100 0.007 0.000 0.751 10 G HN 0.453 nan 8.290 nan 0.000 0.567 11 L N 1.116 122.344 121.223 0.008 0.000 2.240 11 L HA 0.138 4.478 4.340 -0.000 0.000 0.211 11 L C 2.694 179.569 176.870 0.007 0.000 1.106 11 L CA 2.371 57.216 54.840 0.008 0.000 0.793 11 L CB -0.026 42.039 42.059 0.009 0.000 0.927 11 L HN 0.322 nan 8.230 nan 0.000 0.446 12 T N -5.686 108.872 114.554 0.007 0.000 2.975 12 T HA 0.147 4.497 4.350 -0.000 0.000 0.257 12 T C 0.493 175.196 174.700 0.006 0.000 1.003 12 T CA -0.094 62.011 62.100 0.007 0.000 0.932 12 T CB -0.399 68.473 68.868 0.007 0.000 1.087 12 T HN 0.226 nan 8.240 nan 0.000 0.512 13 D N 2.993 123.396 120.400 0.006 0.000 2.338 13 D HA 0.295 4.935 4.640 -0.000 0.000 0.255 13 D C -1.477 174.826 176.300 0.005 0.000 1.237 13 D CA -2.010 51.993 54.000 0.005 0.000 0.883 13 D CB 1.416 42.219 40.800 0.005 0.000 1.087 13 D HN -0.051 nan 8.370 nan 0.000 0.485 14 P HA -0.253 nan 4.420 nan 0.000 0.216 14 P C 0.988 178.291 177.300 0.004 0.000 1.167 14 P CA 1.202 64.305 63.100 0.004 0.000 0.914 14 P CB 0.157 31.859 31.700 0.004 0.000 0.793 15 E N -1.006 119.197 120.200 0.004 0.000 2.058 15 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 15 E C 1.907 178.509 176.600 0.004 0.000 0.997 15 E CA 1.499 57.902 56.400 0.004 0.000 0.801 15 E CB -0.440 29.262 29.700 0.004 0.000 0.746 15 E HN 0.123 nan 8.360 nan 0.000 0.450 16 M N 0.173 119.776 119.600 0.004 0.000 2.132 16 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 16 M C 2.450 178.753 176.300 0.005 0.000 1.065 16 M CA 1.454 56.757 55.300 0.004 0.000 1.122 16 M CB -0.118 32.485 32.600 0.005 0.000 1.365 16 M HN 0.205 nan 8.290 nan 0.000 0.411 17 A N 0.536 123.358 122.820 0.005 0.000 1.908 17 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 17 A C 2.380 179.966 177.584 0.004 0.000 1.181 17 A CA 2.003 54.043 52.037 0.005 0.000 0.627 17 A CB -0.997 18.006 19.000 0.005 0.000 0.818 17 A HN 0.500 nan 8.150 nan 0.000 0.445 18 A N -0.701 122.121 122.820 0.004 0.000 1.933 18 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 18 A C 2.218 179.804 177.584 0.003 0.000 1.175 18 A CA 1.673 53.712 52.037 0.004 0.000 0.628 18 A CB -0.822 18.180 19.000 0.003 0.000 0.814 18 A HN 0.368 nan 8.150 nan 0.000 0.444 19 V N 0.197 120.113 119.914 0.004 0.000 2.295 19 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 19 V C 2.422 178.518 176.094 0.004 0.000 1.049 19 V CA 2.080 64.382 62.300 0.003 0.000 1.024 19 V CB -0.629 31.197 31.823 0.003 0.000 0.648 19 V HN 0.582 nan 8.190 nan 0.000 0.447 20 I N -0.541 120.032 120.570 0.004 0.000 2.142 20 I HA -0.267 3.902 4.170 -0.000 0.000 0.240 20 I C 2.353 178.472 176.117 0.004 0.000 1.078 20 I CA 1.630 62.932 61.300 0.004 0.000 1.343 20 I CB -0.344 37.659 38.000 0.005 0.000 1.046 20 I HN 0.248 nan 8.210 nan 0.000 0.405 21 L N 0.543 121.768 121.223 0.004 0.000 2.079 21 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 21 L C 2.588 179.459 176.870 0.003 0.000 1.081 21 L CA 1.482 56.324 54.840 0.004 0.000 0.752 21 L CB -0.565 41.496 42.059 0.004 0.000 0.896 21 L HN 0.230 nan 8.230 nan 0.000 0.433 22 K N 0.374 120.775 120.400 0.003 0.000 2.147 22 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 22 K C 1.895 178.496 176.600 0.002 0.000 1.049 22 K CA 1.288 57.577 56.287 0.002 0.000 0.936 22 K CB -0.040 32.461 32.500 0.002 0.000 0.722 22 K HN 0.267 nan 8.250 nan 0.000 0.446 23 A N 0.474 123.295 122.820 0.003 0.000 2.169 23 A HA 0.173 4.493 4.320 -0.000 0.000 0.212 23 A C 0.520 178.105 177.584 0.002 0.000 1.153 23 A CA -0.036 52.002 52.037 0.002 0.000 0.756 23 A CB -0.251 18.750 19.000 0.003 0.000 0.813 23 A HN 0.204 nan 8.150 nan 0.000 0.471 24 L N 1.633 122.858 121.223 0.003 0.000 2.461 24 L HA 0.204 4.543 4.340 -0.000 0.000 0.272 24 L C -1.582 175.289 176.870 0.001 0.000 1.197 24 L CA -1.491 53.350 54.840 0.002 0.000 0.836 24 L CB 0.190 42.251 42.059 0.003 0.000 1.105 24 L HN 0.246 nan 8.230 nan 0.000 0.477 25 P HA 0.160 nan 4.420 nan 0.000 0.278 25 P C -0.200 177.100 177.300 -0.000 0.000 1.266 25 P CA -0.556 62.544 63.100 -0.000 0.000 0.807 25 P CB 0.931 32.631 31.700 -0.001 0.000 1.094 26 E N -0.217 119.983 120.200 -0.001 0.000 2.150 26 E HA 0.080 4.430 4.350 -0.000 0.000 0.193 26 E C 0.683 177.282 176.600 -0.001 0.000 0.985 26 E CA 0.845 57.245 56.400 -0.001 0.000 0.814 26 E CB 0.036 29.736 29.700 -0.001 0.000 0.752 26 E HN 0.568 nan 8.360 nan 0.000 0.466 27 A N 0.690 123.509 122.820 -0.002 0.000 2.588 27 A HA 0.508 4.828 4.320 -0.000 0.000 0.290 27 A C -2.733 174.848 177.584 -0.004 0.000 1.136 27 A CA -1.359 50.676 52.037 -0.003 0.000 0.681 27 A CB 0.550 19.547 19.000 -0.004 0.000 1.282 27 A HN -0.175 nan 8.150 nan 0.000 0.421 28 P HA 0.228 nan 4.420 nan 0.000 0.266 28 P C 0.428 177.722 177.300 -0.009 0.000 1.195 28 P CA -0.058 63.039 63.100 -0.006 0.000 0.768 28 P CB 0.332 32.027 31.700 -0.007 0.000 0.838 29 L N 0.750 121.968 121.223 -0.009 0.000 2.622 29 L HA 0.057 4.397 4.340 -0.000 0.000 0.233 29 L C 0.694 177.553 176.870 -0.017 0.000 1.156 29 L CA 1.061 55.895 54.840 -0.011 0.000 0.866 29 L CB -0.373 41.682 42.059 -0.007 0.000 0.980 29 L HN 0.464 nan 8.230 nan 0.000 0.448 30 D N -1.645 118.742 120.400 -0.022 0.000 2.787 30 D HA 0.151 4.791 4.640 -0.000 0.000 0.215 30 D C 0.254 176.530 176.300 -0.039 0.000 1.246 30 D CA -0.050 53.928 54.000 -0.036 0.000 0.798 30 D CB 1.916 42.689 40.800 -0.044 0.000 1.649 30 D HN -0.083 nan 8.370 nan 0.000 0.507 31 G N 1.837 110.608 108.800 -0.048 0.000 2.939 31 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.210 31 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.210 31 G C 0.734 175.598 174.900 -0.059 0.000 1.160 31 G CA -0.153 44.921 45.100 -0.043 0.000 0.770 31 G HN 0.350 nan 8.290 nan 0.000 0.543 32 N N 1.809 120.450 118.700 -0.099 0.000 2.605 32 N HA 0.012 4.752 4.740 -0.000 0.000 0.258 32 N C 0.631 176.087 175.510 -0.090 0.000 1.156 32 N CA -0.403 52.561 53.050 -0.144 0.000 1.008 32 N CB -0.639 37.660 38.487 -0.313 0.000 1.354 32 N HN 0.508 nan 8.380 nan 0.000 0.509 33 N N 1.071 119.748 118.700 -0.038 0.000 2.466 33 N HA 0.051 4.791 4.740 -0.000 0.000 0.251 33 N C -0.763 174.761 175.510 0.024 0.000 1.164 33 N CA -0.352 52.696 53.050 -0.003 0.000 0.888 33 N CB 0.191 38.678 38.487 -0.000 0.000 1.177 33 N HN 0.143 nan 8.380 nan 0.000 0.498 34 K N 1.313 121.742 120.400 0.048 0.000 2.449 34 K HA 0.172 4.492 4.320 -0.000 0.000 0.257 34 K C -0.478 176.227 176.600 0.175 0.000 0.989 34 K CA -0.724 55.617 56.287 0.089 0.000 0.916 34 K CB 1.577 34.131 32.500 0.090 0.000 1.136 34 K HN 0.243 nan 8.250 nan 0.000 0.439 35 M N 1.772 121.437 119.600 0.108 0.000 2.239 35 M HA 0.066 4.546 4.480 -0.000 0.000 0.348 35 M C 0.716 177.026 176.300 0.018 0.000 1.239 35 M CA 1.625 56.991 55.300 0.109 0.000 1.114 35 M CB -0.018 32.606 32.600 0.040 0.000 1.641 35 M HN 0.978 nan 8.290 nan 0.000 0.453 36 G N 5.427 114.191 108.800 -0.060 0.000 2.136 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 36 G C 0.101 174.679 174.900 -0.537 0.000 0.989 36 G CA 0.748 45.560 45.100 -0.480 0.000 0.682 36 G HN 1.026 nan 8.290 nan 0.000 0.522 37 Y N -0.335 119.877 120.300 -0.146 0.000 2.315 37 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 37 Y C 2.144 178.017 175.900 -0.045 0.000 1.154 37 Y CA 1.537 59.607 58.100 -0.049 0.000 1.229 37 Y CB -0.858 37.636 38.460 0.058 0.000 0.980 37 Y HN 0.610 nan 8.280 nan 0.000 0.540 38 F N -0.452 119.083 119.950 -0.693 0.000 2.780 38 F HA 0.378 4.905 4.527 -0.000 0.000 0.299 38 F C 0.229 175.932 175.800 -0.161 0.000 1.146 38 F CA -1.080 56.664 58.000 -0.425 0.000 1.428 38 F CB -1.003 37.625 39.000 -0.620 0.000 1.115 38 F HN -0.177 nan 8.300 nan 0.000 0.583 39 V N 1.747 121.276 119.914 -0.642 0.000 2.614 39 V HA 0.078 4.198 4.120 -0.000 0.000 0.291 39 V C 0.510 176.509 176.094 -0.158 0.000 1.049 39 V CA -0.440 61.662 62.300 -0.331 0.000 1.038 39 V CB 0.994 32.561 31.823 -0.428 0.000 0.980 39 V HN 0.253 nan 8.190 nan 0.000 0.481 40 T N 7.830 122.334 114.554 -0.082 0.000 2.752 40 T HA 0.226 4.575 4.350 -0.000 0.000 0.295 40 T C -2.256 172.382 174.700 -0.104 0.000 0.923 40 T CA -0.568 61.494 62.100 -0.064 0.000 1.112 40 T CB 0.583 69.429 68.868 -0.037 0.000 0.884 40 T HN 0.503 nan 8.240 nan 0.000 0.525 41 P HA 0.248 nan 4.420 nan 0.000 0.271 41 P C 0.640 177.842 177.300 -0.163 0.000 1.220 41 P CA -0.506 62.548 63.100 -0.076 0.000 0.768 41 P CB 0.793 32.493 31.700 0.000 0.000 0.848 42 R N 3.793 124.089 120.500 -0.339 0.000 2.093 42 R HA 0.037 4.377 4.340 -0.000 0.000 0.224 42 R C 0.318 176.226 176.300 -0.652 0.000 1.101 42 R CA 1.389 57.086 56.100 -0.672 0.000 0.979 42 R CB -0.105 29.402 30.300 -1.321 0.000 0.877 42 R HN 0.501 nan 8.270 nan 0.000 0.441 43 W N 0.371 121.686 121.300 0.024 0.000 2.848 43 W HA 0.321 4.981 4.660 -0.000 0.000 0.396 43 W C 1.324 177.856 176.519 0.021 0.000 1.553 43 W CA -0.932 56.428 57.345 0.026 0.000 1.488 43 W CB -0.073 29.406 29.460 0.033 0.000 1.732 43 W HN -0.103 nan 8.180 nan 0.000 0.681 44 K N 0.439 121.006 120.400 0.278 0.000 2.000 44 K HA -0.171 4.149 4.320 -0.000 0.000 0.218 44 K C 0.729 177.406 176.600 0.129 0.000 1.053 44 K CA 1.593 57.973 56.287 0.155 0.000 0.946 44 K CB -0.178 32.398 32.500 0.126 0.000 0.723 44 K HN 0.189 nan 8.250 nan 0.000 0.446 45 R N 0.400 120.989 120.500 0.148 0.000 2.803 45 R HA 0.263 4.602 4.340 -0.000 0.000 0.276 45 R C -0.829 175.556 176.300 0.142 0.000 0.978 45 R CA -1.018 55.149 56.100 0.113 0.000 0.939 45 R CB 1.291 31.641 30.300 0.083 0.000 1.179 45 R HN -0.025 nan 8.270 nan 0.000 0.472 46 L N 1.913 123.191 121.223 0.093 0.000 2.525 46 L HA 0.016 4.356 4.340 -0.000 0.000 0.278 46 L C 0.205 177.139 176.870 0.107 0.000 1.218 46 L CA 0.928 55.817 54.840 0.081 0.000 0.878 46 L CB 0.642 42.706 42.059 0.008 0.000 1.127 46 L HN 0.787 nan 8.230 nan 0.000 0.492 47 T N 0.169 114.821 114.554 0.163 0.000 2.927 47 T HA 0.274 4.623 4.350 -0.000 0.000 0.281 47 T C 0.803 175.543 174.700 0.068 0.000 0.998 47 T CA -0.287 61.905 62.100 0.154 0.000 1.019 47 T CB 1.067 70.094 68.868 0.265 0.000 1.061 47 T HN 0.750 nan 8.240 nan 0.000 0.518 48 E N -0.280 119.950 120.200 0.051 0.000 2.110 48 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 48 E C 1.540 178.026 176.600 -0.190 0.000 0.988 48 E CA 0.928 57.283 56.400 -0.075 0.000 0.804 48 E CB -0.249 29.436 29.700 -0.025 0.000 0.745 48 E HN 0.768 nan 8.360 nan 0.000 0.458 49 Y N 1.675 121.909 120.300 -0.112 0.000 2.128 49 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 49 Y C 1.715 177.566 175.900 -0.080 0.000 1.154 49 Y CA 2.251 60.316 58.100 -0.058 0.000 1.149 49 Y CB -0.281 38.285 38.460 0.176 0.000 0.976 49 Y HN 0.049 nan 8.280 nan 0.000 0.505 50 E N 0.195 120.206 120.200 -0.315 0.000 2.047 50 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 50 E C 2.450 178.836 176.600 -0.357 0.000 0.987 50 E CA 0.974 57.116 56.400 -0.429 0.000 0.799 50 E CB -0.401 29.187 29.700 -0.187 0.000 0.752 50 E HN 0.563 nan 8.360 nan 0.000 0.449 51 A N 1.405 124.068 122.820 -0.262 0.000 1.883 51 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 51 A C 2.176 179.604 177.584 -0.261 0.000 1.186 51 A CA 1.268 53.157 52.037 -0.247 0.000 0.624 51 A CB -0.766 18.125 19.000 -0.181 0.000 0.822 51 A HN 0.158 nan 8.150 nan 0.000 0.444 52 L N -0.756 120.272 121.223 -0.324 0.000 2.465 52 L HA -0.069 4.270 4.340 -0.000 0.000 0.224 52 L C 2.108 178.827 176.870 -0.252 0.000 1.145 52 L CA 1.294 55.941 54.840 -0.322 0.000 0.834 52 L CB -0.450 41.284 42.059 -0.542 0.000 0.944 52 L HN 0.426 nan 8.230 nan 0.000 0.451 53 T N -2.069 112.305 114.554 -0.300 0.000 3.151 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.239 53 T C 0.744 175.302 174.700 -0.236 0.000 0.979 53 T CA -0.243 61.700 62.100 -0.262 0.000 1.194 53 T CB 0.138 68.784 68.868 -0.370 0.000 0.982 53 T HN -0.156 nan 8.240 nan 0.000 0.428 54 V N 3.409 123.123 119.914 -0.332 0.000 2.584 54 V HA -0.008 4.112 4.120 -0.000 0.000 0.303 54 V C 0.404 176.288 176.094 -0.350 0.000 1.035 54 V CA 0.581 62.636 62.300 -0.409 0.000 1.172 54 V CB -1.103 30.361 31.823 -0.598 0.000 0.896 54 V HN 0.670 nan 8.190 nan 0.000 0.486 55 Y N 1.136 121.343 120.300 -0.154 0.000 4.929 55 Y HA -0.310 4.240 4.550 -0.000 0.000 0.252 55 Y C 1.722 177.593 175.900 -0.049 0.000 0.950 55 Y CA 0.676 58.634 58.100 -0.238 0.000 1.935 55 Y CB -2.235 36.080 38.460 -0.243 0.000 1.440 55 Y HN 0.677 nan 8.280 nan 0.000 0.567 56 A N 0.088 122.955 122.820 0.078 0.000 1.933 56 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 56 A C 1.409 179.043 177.584 0.083 0.000 1.175 56 A CA 1.458 53.526 52.037 0.052 0.000 0.628 56 A CB -0.296 18.699 19.000 -0.008 0.000 0.814 56 A HN 0.545 nan 8.150 nan 0.000 0.444 57 Q N 0.971 120.833 119.800 0.103 0.000 2.281 57 Q HA 0.160 4.500 4.340 -0.000 0.000 0.267 57 Q C -2.131 173.985 176.000 0.193 0.000 1.053 57 Q CA -1.826 54.002 55.803 0.042 0.000 0.905 57 Q CB 0.744 29.366 28.738 -0.193 0.000 1.195 57 Q HN 0.258 nan 8.270 nan 0.000 0.398 58 P HA -0.008 nan 4.420 nan 0.000 0.249 58 P C -1.017 176.464 177.300 0.301 0.000 1.686 58 P CA -0.044 63.215 63.100 0.263 0.000 0.873 58 P CB -0.110 31.764 31.700 0.291 0.000 1.828 59 N N 0.995 119.859 118.700 0.273 0.000 2.508 59 N HA 0.259 4.999 4.740 -0.000 0.000 0.264 59 N C 0.587 176.030 175.510 -0.111 0.000 1.216 59 N CA 0.002 53.129 53.050 0.128 0.000 0.943 59 N CB 0.648 39.234 38.487 0.166 0.000 1.113 59 N HN 0.194 nan 8.380 nan 0.000 0.447 60 A N 0.589 123.155 122.820 -0.424 0.000 2.252 60 A HA 0.216 4.536 4.320 -0.000 0.000 0.305 60 A C 0.858 178.310 177.584 -0.220 0.000 1.097 60 A CA -0.490 51.346 52.037 -0.335 0.000 0.849 60 A CB 0.229 18.993 19.000 -0.395 0.000 1.142 60 A HN 0.743 nan 8.150 nan 0.000 0.499 61 D N -0.099 120.304 120.400 0.005 0.000 2.265 61 D HA -0.222 4.418 4.640 -0.000 0.000 0.208 61 D C 1.346 177.738 176.300 0.152 0.000 0.977 61 D CA 1.551 55.607 54.000 0.094 0.000 0.871 61 D CB -0.478 40.405 40.800 0.139 0.000 0.925 61 D HN 0.797 nan 8.370 nan 0.000 0.485 62 W N 0.630 121.985 121.300 0.092 0.000 2.961 62 W HA 0.245 4.905 4.660 -0.000 0.000 0.240 62 W C -0.248 176.364 176.519 0.154 0.000 1.305 62 W CA -0.563 56.845 57.345 0.104 0.000 1.465 62 W CB -0.745 28.759 29.460 0.074 0.000 1.135 62 W HN -0.090 nan 8.180 nan 0.000 0.688 63 I N 1.925 122.462 120.570 -0.055 0.000 2.437 63 I HA 0.343 4.513 4.170 -0.000 0.000 0.279 63 I C 0.702 176.936 176.117 0.195 0.000 1.028 63 I CA -1.061 60.257 61.300 0.030 0.000 1.142 63 I CB 1.140 39.032 38.000 -0.180 0.000 1.266 63 I HN -0.127 nan 8.210 nan 0.000 0.461 64 A N 4.842 127.825 122.820 0.271 0.000 2.538 64 A HA 0.199 4.519 4.320 -0.000 0.000 0.282 64 A C 1.464 179.223 177.584 0.291 0.000 0.945 64 A CA 1.371 53.538 52.037 0.218 0.000 1.041 64 A CB -0.729 18.299 19.000 0.047 0.000 0.791 64 A HN 1.376 nan 8.150 nan 0.000 0.445 65 G N 1.749 110.728 108.800 0.299 0.000 2.213 65 G HA2 0.048 4.007 3.960 -0.000 0.000 0.236 65 G HA3 0.048 4.007 3.960 -0.000 0.000 0.236 65 G C 1.125 176.345 174.900 0.533 0.000 0.991 65 G CA 0.415 45.797 45.100 0.469 0.000 0.629 65 G HN 2.251 nan 8.290 nan 0.000 0.517 66 G N -0.268 108.793 108.800 0.434 0.000 2.491 66 G HA2 0.488 4.448 3.960 -0.000 0.000 0.238 66 G HA3 0.488 4.448 3.960 -0.000 0.000 0.238 66 G C 1.006 175.937 174.900 0.052 0.000 1.277 66 G CA 0.003 45.271 45.100 0.281 0.000 0.851 66 G HN 0.641 nan 8.290 nan 0.000 0.573 67 L N 0.737 121.906 121.223 -0.089 0.000 2.616 67 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 67 L C 0.976 177.794 176.870 -0.087 0.000 1.110 67 L CA -0.213 54.521 54.840 -0.176 0.000 0.884 67 L CB -0.021 41.782 42.059 -0.427 0.000 1.115 67 L HN 0.427 nan 8.230 nan 0.000 0.481 68 D N 0.150 120.508 120.400 -0.070 0.000 2.478 68 D HA 0.186 4.826 4.640 -0.000 0.000 0.274 68 D C -0.815 175.512 176.300 0.046 0.000 1.234 68 D CA -0.230 53.719 54.000 -0.085 0.000 1.069 68 D CB 1.243 41.923 40.800 -0.201 0.000 1.113 68 D HN 0.013 nan 8.370 nan 0.000 0.571 69 W N -1.274 119.992 121.300 -0.058 0.000 3.118 69 W HA 0.502 5.162 4.660 -0.000 0.000 0.328 69 W C -0.259 176.264 176.519 0.007 0.000 1.239 69 W CA -0.803 56.541 57.345 -0.003 0.000 1.176 69 W CB 0.172 29.630 29.460 -0.003 0.000 1.433 69 W HN 0.782 nan 8.180 nan 0.000 0.562 70 G N 1.518 110.568 108.800 0.417 0.000 2.746 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.685 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.685 70 G C -0.990 173.979 174.900 0.115 0.000 1.350 70 G CA -0.222 45.021 45.100 0.238 0.000 0.837 70 G HN 0.831 nan 8.290 nan 0.000 0.564 71 D N -0.724 119.701 120.400 0.040 0.000 2.377 71 D HA 0.446 5.086 4.640 -0.000 0.000 0.245 71 D C 0.705 176.979 176.300 -0.042 0.000 1.196 71 D CA -0.342 53.667 54.000 0.016 0.000 0.962 71 D CB 0.361 41.160 40.800 -0.002 0.000 1.127 71 D HN 0.433 nan 8.370 nan 0.000 0.471 72 W N -0.453 120.993 121.300 0.243 0.000 2.112 72 W HA 0.078 4.738 4.660 -0.000 0.000 0.349 72 W C 2.066 178.613 176.519 0.047 0.000 1.289 72 W CA -0.077 57.347 57.345 0.132 0.000 1.256 72 W CB 0.412 29.955 29.460 0.138 0.000 1.148 72 W HN 0.397 nan 8.180 nan 0.000 0.590 73 T N -1.858 112.860 114.554 0.274 0.000 2.942 73 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 73 T C 0.410 175.161 174.700 0.085 0.000 1.062 73 T CA 0.654 62.826 62.100 0.120 0.000 1.139 73 T CB 0.076 68.986 68.868 0.069 0.000 0.883 73 T HN 0.475 nan 8.240 nan 0.000 0.468 74 Q N 0.195 120.046 119.800 0.086 0.000 2.263 74 Q HA 0.459 4.799 4.340 -0.000 0.000 0.262 74 Q C -1.588 174.409 176.000 -0.005 0.000 0.984 74 Q CA -0.783 55.023 55.803 0.006 0.000 0.813 74 Q CB 1.700 30.402 28.738 -0.061 0.000 1.299 74 Q HN 0.271 nan 8.270 nan 0.000 0.428 75 K N 1.898 122.309 120.400 0.019 0.000 2.303 75 K HA 0.490 4.810 4.320 -0.000 0.000 0.233 75 K C -0.664 175.962 176.600 0.043 0.000 1.046 75 K CA -0.774 55.560 56.287 0.078 0.000 0.895 75 K CB 0.873 33.482 32.500 0.182 0.000 1.220 75 K HN 0.310 nan 8.250 nan 0.000 0.470 76 F N 1.153 121.080 119.950 -0.040 0.000 2.440 76 F HA 0.067 4.594 4.527 -0.000 0.000 0.323 76 F C 1.359 177.162 175.800 0.005 0.000 1.192 76 F CA -0.043 57.953 58.000 -0.006 0.000 1.252 76 F CB 0.225 39.236 39.000 0.018 0.000 1.214 76 F HN 0.245 nan 8.300 nan 0.000 0.578 77 H N 0.888 120.077 119.070 0.198 0.000 2.964 77 H HA 0.205 4.761 4.556 -0.000 0.000 0.328 77 H C 1.113 176.509 175.328 0.113 0.000 1.030 77 H CA 1.408 57.523 56.048 0.112 0.000 1.445 77 H CB 0.361 30.171 29.762 0.080 0.000 1.449 77 H HN 0.854 nan 8.280 nan 0.000 0.581 78 G N 2.038 110.932 108.800 0.157 0.000 2.313 78 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 78 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 78 G C 0.951 175.897 174.900 0.076 0.000 1.023 78 G CA 0.210 45.372 45.100 0.103 0.000 0.626 78 G HN 1.279 nan 8.290 nan 0.000 0.503 79 G N -0.619 108.240 108.800 0.098 0.000 2.229 79 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.189 79 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.189 79 G C 0.281 175.251 174.900 0.117 0.000 1.000 79 G CA 1.012 46.166 45.100 0.090 0.000 0.663 79 G HN 0.930 nan 8.290 nan 0.000 0.493 80 R N 2.132 122.690 120.500 0.096 0.000 2.504 80 R HA 0.223 4.563 4.340 -0.000 0.000 0.291 80 R C -1.941 174.483 176.300 0.208 0.000 0.974 80 R CA -0.397 55.726 56.100 0.039 0.000 1.077 80 R CB 0.351 30.481 30.300 -0.284 0.000 0.926 80 R HN 0.222 nan 8.270 nan 0.000 0.407 81 P HA 0.043 nan 4.420 nan 0.000 0.274 81 P C 0.009 177.393 177.300 0.141 0.000 1.237 81 P CA -0.209 63.128 63.100 0.395 0.000 0.793 81 P CB 0.953 33.099 31.700 0.744 0.000 0.977 82 S N 0.309 115.798 115.700 -0.351 0.000 2.359 82 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 82 S C 0.462 174.598 174.600 -0.772 0.000 1.039 82 S CA 1.173 58.872 58.200 -0.835 0.000 1.042 82 S CB -0.354 61.807 63.200 -1.732 0.000 0.915 82 S HN 0.557 nan 8.310 nan 0.000 0.439 83 W N -0.087 120.961 121.300 -0.420 0.000 3.022 83 W HA 0.627 5.287 4.660 -0.000 0.000 0.335 83 W C 0.097 176.731 176.519 0.190 0.000 1.133 83 W CA -0.893 56.376 57.345 -0.126 0.000 1.219 83 W CB 1.551 30.896 29.460 -0.192 0.000 1.409 83 W HN 0.212 nan 8.180 nan 0.000 0.507 84 G N 1.238 110.270 108.800 0.388 0.000 2.677 84 G HA2 0.126 4.086 3.960 -0.000 0.000 0.291 84 G HA3 0.126 4.086 3.960 -0.000 0.000 0.291 84 G C 0.141 175.234 174.900 0.322 0.000 1.435 84 G CA -0.633 44.730 45.100 0.437 0.000 0.826 84 G HN 0.359 nan 8.290 nan 0.000 0.491 85 N N 0.240 119.161 118.700 0.368 0.000 2.364 85 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 85 N C 1.896 177.569 175.510 0.271 0.000 1.022 85 N CA 1.442 54.683 53.050 0.319 0.000 0.883 85 N CB 0.139 38.822 38.487 0.326 0.000 0.965 85 N HN 0.881 nan 8.380 nan 0.000 0.438 86 E N 0.715 121.067 120.200 0.254 0.000 2.472 86 E HA -0.090 4.260 4.350 -0.000 0.000 0.200 86 E C 0.904 177.619 176.600 0.192 0.000 1.046 86 E CA 1.048 57.566 56.400 0.196 0.000 0.871 86 E CB -0.445 29.352 29.700 0.161 0.000 0.806 86 E HN 0.292 nan 8.360 nan 0.000 0.533 87 T N -2.299 112.398 114.554 0.239 0.000 3.169 87 T HA 0.087 4.436 4.350 -0.000 0.000 0.250 87 T C 0.401 175.275 174.700 0.290 0.000 1.111 87 T CA 0.218 62.485 62.100 0.277 0.000 1.010 87 T CB 0.574 69.638 68.868 0.327 0.000 0.984 87 T HN 0.079 nan 8.240 nan 0.000 0.537 88 T N -0.125 114.559 114.554 0.216 0.000 2.886 88 T HA 0.278 4.628 4.350 -0.000 0.000 0.330 88 T C -0.230 174.590 174.700 0.200 0.000 1.488 88 T CA -0.587 61.580 62.100 0.112 0.000 1.054 88 T CB 1.851 70.611 68.868 -0.180 0.000 1.348 88 T HN -0.080 nan 8.240 nan 0.000 0.489 89 E N 1.794 122.144 120.200 0.250 0.000 2.299 89 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 89 E C 0.664 177.428 176.600 0.273 0.000 0.998 89 E CA 0.322 56.879 56.400 0.262 0.000 0.851 89 E CB 0.121 29.970 29.700 0.249 0.000 0.795 89 E HN 0.546 nan 8.360 nan 0.000 0.492 90 L N 2.058 123.418 121.223 0.228 0.000 2.439 90 L HA 0.143 4.483 4.340 -0.000 0.000 0.269 90 L C 0.753 177.751 176.870 0.214 0.000 1.179 90 L CA 0.094 55.056 54.840 0.203 0.000 0.828 90 L CB 0.383 42.555 42.059 0.188 0.000 1.106 90 L HN -0.187 nan 8.230 nan 0.000 0.467 91 R N 0.960 121.447 120.500 -0.021 0.000 2.854 91 R HA 0.706 5.046 4.340 -0.000 0.000 0.271 91 R C -0.635 175.244 176.300 -0.701 0.000 0.994 91 R CA -0.596 55.201 56.100 -0.505 0.000 0.945 91 R CB 2.252 31.875 30.300 -1.128 0.000 1.194 91 R HN 0.645 nan 8.270 nan 0.000 0.476 92 T N -1.158 112.911 114.554 -0.808 0.000 2.769 92 T HA 0.218 4.568 4.350 -0.000 0.000 0.306 92 T C 0.333 174.906 174.700 -0.211 0.000 1.400 92 T CA -0.498 61.314 62.100 -0.480 0.000 1.007 92 T CB 1.530 69.877 68.868 -0.869 0.000 1.392 92 T HN 0.110 nan 8.240 nan 0.000 0.500 93 V N 1.181 121.095 119.914 -0.001 0.000 2.951 93 V HA 0.279 4.398 4.120 -0.000 0.000 0.255 93 V C 0.335 176.431 176.094 0.004 0.000 1.088 93 V CA 1.209 63.554 62.300 0.075 0.000 1.109 93 V CB -0.064 31.811 31.823 0.086 0.000 0.724 93 V HN 0.810 nan 8.190 nan 0.000 0.471 94 D N -2.422 117.918 120.400 -0.100 0.000 2.548 94 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 94 D C -0.219 176.033 176.300 -0.080 0.000 1.345 94 D CA -0.542 53.465 54.000 0.010 0.000 0.945 94 D CB 0.530 41.400 40.800 0.117 0.000 1.499 94 D HN 0.104 nan 8.370 nan 0.000 0.579 95 W N 2.280 123.561 121.300 -0.031 0.000 2.525 95 W HA 0.020 4.680 4.660 -0.000 0.000 0.259 95 W C 1.514 177.845 176.519 -0.314 0.000 1.253 95 W CA 0.045 57.270 57.345 -0.201 0.000 1.262 95 W CB -0.010 29.244 29.460 -0.344 0.000 1.122 95 W HN 0.390 nan 8.180 nan 0.000 0.607 96 F N 0.172 120.196 119.950 0.122 0.000 2.773 96 F HA 0.088 4.614 4.527 -0.000 0.000 0.304 96 F C 1.769 177.524 175.800 -0.075 0.000 1.129 96 F CA 0.555 58.528 58.000 -0.045 0.000 1.378 96 F CB -0.442 38.421 39.000 -0.228 0.000 1.095 96 F HN -0.188 nan 8.300 nan 0.000 0.565 97 K N -0.598 119.868 120.400 0.110 0.000 2.155 97 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 97 K C 1.047 177.670 176.600 0.038 0.000 1.052 97 K CA 0.362 56.673 56.287 0.040 0.000 0.948 97 K CB -0.293 32.218 32.500 0.020 0.000 0.728 97 K HN 0.303 nan 8.250 nan 0.000 0.448 98 H N 1.758 120.828 119.070 -0.000 0.000 3.038 98 H HA -0.006 4.550 4.556 -0.000 0.000 0.338 98 H C -0.494 174.864 175.328 0.050 0.000 1.041 98 H CA 0.650 56.711 56.048 0.021 0.000 1.394 98 H CB 0.539 30.323 29.762 0.037 0.000 1.357 98 H HN -0.071 nan 8.280 nan 0.000 0.600 99 R N 3.446 123.573 120.500 -0.621 0.000 2.533 99 R HA 0.065 4.405 4.340 -0.000 0.000 0.288 99 R C -1.175 174.929 176.300 -0.327 0.000 1.039 99 R CA -0.892 55.038 56.100 -0.283 0.000 0.909 99 R CB 1.393 31.633 30.300 -0.100 0.000 1.195 99 R HN 0.735 nan 8.270 nan 0.000 0.438 100 D N 3.902 124.232 120.400 -0.117 0.000 2.358 100 D HA 0.121 4.760 4.640 -0.000 0.000 0.258 100 D C -1.496 174.829 176.300 0.042 0.000 1.223 100 D CA -1.871 52.117 54.000 -0.019 0.000 0.886 100 D CB 1.345 42.111 40.800 -0.057 0.000 1.120 100 D HN 0.113 nan 8.370 nan 0.000 0.482 101 P HA -0.057 nan 4.420 nan 0.000 0.221 101 P C 1.079 178.378 177.300 -0.002 0.000 1.145 101 P CA 0.825 64.036 63.100 0.184 0.000 0.795 101 P CB 0.189 31.996 31.700 0.178 0.000 0.775 102 L N -1.550 119.651 121.223 -0.037 0.000 2.591 102 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 102 L C 0.494 177.240 176.870 -0.207 0.000 1.133 102 L CA -0.029 54.758 54.840 -0.088 0.000 0.880 102 L CB -0.549 41.507 42.059 -0.006 0.000 1.033 102 L HN -0.103 nan 8.230 nan 0.000 0.450 103 R N 0.756 121.009 120.500 -0.413 0.000 3.322 103 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 103 R C -0.329 175.656 176.300 -0.525 0.000 0.987 103 R CA 0.400 55.972 56.100 -0.880 0.000 0.666 103 R CB -1.819 28.228 30.300 -0.421 0.000 1.072 103 R HN 0.407 nan 8.270 nan 0.000 0.447 104 R N 1.709 122.028 120.500 -0.301 0.000 2.216 104 R HA 0.191 4.530 4.340 -0.000 0.000 0.332 104 R C 0.509 177.090 176.300 0.468 0.000 1.056 104 R CA -0.303 55.862 56.100 0.110 0.000 0.901 104 R CB 0.533 30.946 30.300 0.187 0.000 1.039 104 R HN 0.287 nan 8.270 nan 0.000 0.456 105 W N 2.425 123.931 121.300 0.343 0.000 2.630 105 W HA 0.250 4.910 4.660 -0.000 0.000 0.365 105 W C 1.117 177.887 176.519 0.419 0.000 1.270 105 W CA -0.990 56.596 57.345 0.402 0.000 1.291 105 W CB -0.278 29.374 29.460 0.321 0.000 1.440 105 W HN 0.526 nan 8.180 nan 0.000 0.652 106 H N 1.061 120.424 119.070 0.489 0.000 2.321 106 H HA -0.222 4.334 4.556 -0.000 0.000 0.295 106 H C 2.078 177.313 175.328 -0.155 0.000 1.102 106 H CA 3.402 59.594 56.048 0.240 0.000 1.266 106 H CB -0.395 29.522 29.762 0.259 0.000 1.363 106 H HN 0.549 nan 8.280 nan 0.000 0.492 107 A N 1.243 123.793 122.820 -0.450 0.000 1.851 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 107 A C -0.096 177.153 177.584 -0.558 0.000 1.195 107 A CA 1.889 53.560 52.037 -0.611 0.000 0.622 107 A CB -1.502 16.865 19.000 -1.055 0.000 0.831 107 A HN 0.436 nan 8.150 nan 0.000 0.444 108 P HA -0.147 nan 4.420 nan 0.000 0.218 108 P C 1.353 178.480 177.300 -0.289 0.000 1.149 108 P CA 1.150 64.008 63.100 -0.404 0.000 0.817 108 P CB -0.153 31.335 31.700 -0.353 0.000 0.785 109 Y N 1.161 121.176 120.300 -0.475 0.000 2.163 109 Y HA -0.160 4.389 4.550 -0.000 0.000 0.288 109 Y C 2.031 177.625 175.900 -0.509 0.000 1.136 109 Y CA 1.399 59.146 58.100 -0.588 0.000 1.147 109 Y CB -0.943 36.863 38.460 -1.090 0.000 0.987 109 Y HN -0.176 nan 8.280 nan 0.000 0.509 110 V N -0.986 118.594 119.914 -0.557 0.000 2.871 110 V HA -0.094 4.026 4.120 -0.000 0.000 0.256 110 V C 2.192 178.104 176.094 -0.302 0.000 1.082 110 V CA 1.821 63.835 62.300 -0.476 0.000 1.105 110 V CB -0.829 30.791 31.823 -0.338 0.000 0.713 110 V HN 0.346 nan 8.190 nan 0.000 0.473 111 K N 0.751 120.992 120.400 -0.264 0.000 2.002 111 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 111 K C 1.877 178.383 176.600 -0.157 0.000 1.048 111 K CA 2.228 58.412 56.287 -0.172 0.000 0.930 111 K CB -0.316 32.084 32.500 -0.166 0.000 0.714 111 K HN 0.477 nan 8.250 nan 0.000 0.438 112 D N 0.546 120.824 120.400 -0.203 0.000 2.097 112 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 112 D C 1.778 177.985 176.300 -0.155 0.000 0.989 112 D CA 1.198 55.101 54.000 -0.160 0.000 0.827 112 D CB -0.073 40.624 40.800 -0.172 0.000 0.966 112 D HN 0.262 nan 8.370 nan 0.000 0.456 113 K N 0.428 120.652 120.400 -0.294 0.000 2.097 113 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 113 K C 1.961 178.529 176.600 -0.054 0.000 1.049 113 K CA 1.111 57.255 56.287 -0.238 0.000 0.933 113 K CB -0.012 32.212 32.500 -0.459 0.000 0.717 113 K HN 0.046 nan 8.250 nan 0.000 0.442 114 A N 1.462 124.250 122.820 -0.054 0.000 1.877 114 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 114 A C 1.810 179.473 177.584 0.131 0.000 1.186 114 A CA 1.733 53.817 52.037 0.079 0.000 0.620 114 A CB -0.490 18.529 19.000 0.033 0.000 0.822 114 A HN 0.475 nan 8.150 nan 0.000 0.443 115 E N -0.236 119.999 120.200 0.059 0.000 2.058 115 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 115 E C 1.986 178.677 176.600 0.152 0.000 0.997 115 E CA 1.508 57.952 56.400 0.073 0.000 0.801 115 E CB -0.246 29.464 29.700 0.017 0.000 0.746 115 E HN 0.747 nan 8.360 nan 0.000 0.450 116 E N 0.394 120.687 120.200 0.155 0.000 2.118 116 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 116 E C 1.645 178.445 176.600 0.332 0.000 0.992 116 E CA 0.998 57.532 56.400 0.223 0.000 0.804 116 E CB -0.210 29.599 29.700 0.181 0.000 0.741 116 E HN 0.433 nan 8.360 nan 0.000 0.458 117 W N 1.575 122.916 121.300 0.068 0.000 2.353 117 W HA -0.211 4.449 4.660 -0.000 0.000 0.319 117 W C 1.972 178.534 176.519 0.071 0.000 1.207 117 W CA 0.887 58.269 57.345 0.062 0.000 1.291 117 W CB 0.007 29.482 29.460 0.025 0.000 1.159 117 W HN -0.039 nan 8.180 nan 0.000 0.478 118 R N -0.651 119.891 120.500 0.069 0.000 2.096 118 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 118 R C 2.138 178.434 176.300 -0.007 0.000 1.127 118 R CA 1.763 57.791 56.100 -0.120 0.000 0.968 118 R CB -1.272 29.007 30.300 -0.035 0.000 0.861 118 R HN 0.315 nan 8.270 nan 0.000 0.440 119 Y N 2.003 122.306 120.300 0.005 0.000 2.293 119 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 119 Y C 2.133 178.083 175.900 0.083 0.000 1.137 119 Y CA 1.254 59.380 58.100 0.042 0.000 1.202 119 Y CB -0.405 38.102 38.460 0.078 0.000 0.990 119 Y HN -0.109 nan 8.280 nan 0.000 0.537 120 T N -0.022 114.518 114.554 -0.022 0.000 2.746 120 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 120 T C 1.455 176.015 174.700 -0.232 0.000 1.039 120 T CA 1.850 63.921 62.100 -0.048 0.000 1.142 120 T CB -0.455 68.583 68.868 0.282 0.000 0.866 120 T HN 0.508 nan 8.240 nan 0.000 0.444 121 D N 0.204 120.426 120.400 -0.296 0.000 2.117 121 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 121 D C 2.385 178.515 176.300 -0.283 0.000 0.987 121 D CA 0.969 54.746 54.000 -0.372 0.000 0.829 121 D CB 0.062 40.553 40.800 -0.515 0.000 0.961 121 D HN 0.157 nan 8.370 nan 0.000 0.460 122 R N -1.133 119.233 120.500 -0.222 0.000 2.075 122 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 122 R C 2.074 178.236 176.300 -0.230 0.000 1.126 122 R CA 1.211 57.220 56.100 -0.152 0.000 0.963 122 R CB -0.520 29.780 30.300 0.001 0.000 0.858 122 R HN 0.255 nan 8.270 nan 0.000 0.435 123 F N 1.158 120.765 119.950 -0.572 0.000 2.069 123 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 123 F C 1.566 177.054 175.800 -0.520 0.000 1.113 123 F CA 1.626 59.212 58.000 -0.690 0.000 1.214 123 F CB -0.423 37.773 39.000 -1.341 0.000 0.978 123 F HN -0.059 nan 8.300 nan 0.000 0.474 124 L N -0.003 120.686 121.223 -0.890 0.000 2.046 124 L HA -0.245 4.094 4.340 -0.000 0.000 0.208 124 L C 2.560 179.189 176.870 -0.401 0.000 1.077 124 L CA 1.622 55.890 54.840 -0.954 0.000 0.747 124 L CB -0.955 40.539 42.059 -0.940 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 Q N -0.367 119.272 119.800 -0.269 0.000 2.224 125 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 125 Q C 2.277 178.210 176.000 -0.111 0.000 0.970 125 Q CA 1.239 56.975 55.803 -0.112 0.000 0.865 125 Q CB -0.212 28.464 28.738 -0.103 0.000 0.922 125 Q HN 0.620 nan 8.270 nan 0.000 0.445 126 G N -0.424 108.262 108.800 -0.189 0.000 2.426 126 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.214 126 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.214 126 G C 1.125 175.930 174.900 -0.159 0.000 1.156 126 G CA 0.153 45.167 45.100 -0.145 0.000 0.802 126 G HN 0.339 nan 8.290 nan 0.000 0.534 127 Y N 2.718 122.754 120.300 -0.442 0.000 2.200 127 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 127 Y C 3.156 178.984 175.900 -0.119 0.000 1.137 127 Y CA 2.083 59.954 58.100 -0.382 0.000 1.163 127 Y CB 0.006 38.012 38.460 -0.756 0.000 0.988 127 Y HN 0.315 nan 8.280 nan 0.000 0.518 128 S N 0.181 115.994 115.700 0.188 0.000 2.357 128 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 128 S C 2.226 176.804 174.600 -0.036 0.000 1.031 128 S CA 0.788 59.059 58.200 0.119 0.000 0.982 128 S CB -1.137 62.175 63.200 0.186 0.000 0.853 128 S HN 0.471 nan 8.310 nan 0.000 0.458 129 A N 1.519 124.315 122.820 -0.040 0.000 2.019 129 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 129 A C 1.843 179.376 177.584 -0.084 0.000 1.164 129 A CA 1.714 53.716 52.037 -0.058 0.000 0.644 129 A CB -0.790 18.180 19.000 -0.050 0.000 0.805 129 A HN 0.518 nan 8.150 nan 0.000 0.449 130 D N -1.467 118.859 120.400 -0.124 0.000 2.339 130 D HA 0.238 4.878 4.640 -0.000 0.000 0.217 130 D C 1.288 177.479 176.300 -0.182 0.000 1.050 130 D CA 0.934 54.848 54.000 -0.143 0.000 0.856 130 D CB -0.214 40.490 40.800 -0.159 0.000 0.922 130 D HN 0.456 nan 8.370 nan 0.000 0.518 131 G N 1.316 109.998 108.800 -0.197 0.000 2.321 131 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.287 131 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.287 131 G C 0.944 175.688 174.900 -0.259 0.000 1.018 131 G CA 0.687 45.672 45.100 -0.192 0.000 0.855 131 G HN 0.444 nan 8.290 nan 0.000 0.507 132 Q N -1.223 118.286 119.800 -0.484 0.000 2.439 132 Q HA 0.035 4.375 4.340 -0.000 0.000 0.211 132 Q C 2.514 178.321 176.000 -0.320 0.000 0.978 132 Q CA 0.966 56.470 55.803 -0.499 0.000 0.897 132 Q CB -0.035 28.214 28.738 -0.814 0.000 0.956 132 Q HN 0.688 nan 8.270 nan 0.000 0.483 133 I N 0.821 121.243 120.570 -0.247 0.000 2.756 133 I HA -0.223 3.947 4.170 -0.000 0.000 0.262 133 I C 1.756 177.891 176.117 0.030 0.000 1.225 133 I CA 1.137 62.458 61.300 0.035 0.000 1.472 133 I CB -0.022 38.019 38.000 0.067 0.000 1.094 133 I HN 0.016 nan 8.210 nan 0.000 0.454 134 R N 0.454 120.939 120.500 -0.025 0.000 2.105 134 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 134 R C 1.915 178.232 176.300 0.028 0.000 1.135 134 R CA 1.345 57.444 56.100 -0.001 0.000 0.967 134 R CB -0.527 29.758 30.300 -0.026 0.000 0.861 134 R HN 0.437 nan 8.270 nan 0.000 0.442 135 A N 0.444 123.280 122.820 0.026 0.000 2.302 135 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 135 A C 0.706 178.346 177.584 0.093 0.000 1.243 135 A CA -0.203 51.862 52.037 0.046 0.000 0.856 135 A CB -0.136 18.877 19.000 0.021 0.000 0.893 135 A HN 0.171 nan 8.150 nan 0.000 0.491 136 M N 1.220 120.902 119.600 0.136 0.000 2.188 136 M HA 0.182 4.662 4.480 -0.000 0.000 0.357 136 M C -0.132 176.305 176.300 0.228 0.000 1.204 136 M CA -0.564 54.861 55.300 0.208 0.000 1.095 136 M CB 0.560 33.321 32.600 0.269 0.000 1.604 136 M HN 0.344 nan 8.290 nan 0.000 0.464 137 N N 5.893 124.764 118.700 0.285 0.000 2.411 137 N HA 0.029 4.768 4.740 -0.000 0.000 0.265 137 N C -2.171 173.530 175.510 0.317 0.000 1.266 137 N CA -0.777 52.461 53.050 0.313 0.000 0.889 137 N CB 1.084 39.846 38.487 0.459 0.000 1.069 137 N HN 0.443 nan 8.380 nan 0.000 0.476 138 P HA -0.081 nan 4.420 nan 0.000 0.215 138 P C 1.044 178.480 177.300 0.227 0.000 1.153 138 P CA 1.484 64.713 63.100 0.214 0.000 0.853 138 P CB 0.220 32.017 31.700 0.161 0.000 0.788 139 T N -1.521 113.176 114.554 0.239 0.000 2.737 139 T HA -0.171 4.179 4.350 -0.000 0.000 0.265 139 T C 1.431 176.307 174.700 0.293 0.000 1.038 139 T CA 0.845 63.086 62.100 0.235 0.000 1.144 139 T CB -0.934 68.082 68.868 0.246 0.000 0.866 139 T HN 0.277 nan 8.240 nan 0.000 0.434 140 W N 2.912 124.271 121.300 0.099 0.000 2.338 140 W HA -0.134 4.526 4.660 -0.000 0.000 0.304 140 W C 2.350 179.014 176.519 0.241 0.000 1.212 140 W CA 1.244 58.617 57.345 0.048 0.000 1.264 140 W CB -0.338 28.949 29.460 -0.289 0.000 1.142 140 W HN 0.174 nan 8.180 nan 0.000 0.512 141 R N 0.535 121.196 120.500 0.268 0.000 2.061 141 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 141 R C 1.747 178.212 176.300 0.276 0.000 1.140 141 R CA 2.208 58.456 56.100 0.247 0.000 0.940 141 R CB -0.682 29.797 30.300 0.298 0.000 0.839 141 R HN 0.004 nan 8.270 nan 0.000 0.429 142 D N -0.447 120.093 120.400 0.233 0.000 2.289 142 D HA -0.097 4.543 4.640 -0.000 0.000 0.207 142 D C 1.457 177.741 176.300 -0.026 0.000 0.966 142 D CA 0.825 54.896 54.000 0.119 0.000 0.868 142 D CB 0.193 41.034 40.800 0.068 0.000 0.943 142 D HN 0.469 nan 8.370 nan 0.000 0.514 143 E N -0.564 119.623 120.200 -0.021 0.000 2.083 143 E HA -0.007 4.343 4.350 -0.000 0.000 0.193 143 E C 1.608 178.058 176.600 -0.250 0.000 0.950 143 E CA 0.036 56.331 56.400 -0.175 0.000 0.849 143 E CB 0.129 29.713 29.700 -0.193 0.000 0.827 143 E HN 0.029 nan 8.360 nan 0.000 0.465 144 F N 0.803 120.699 119.950 -0.091 0.000 2.293 144 F HA -0.074 4.452 4.527 -0.000 0.000 0.297 144 F C 2.134 177.893 175.800 -0.068 0.000 1.089 144 F CA 0.368 58.304 58.000 -0.107 0.000 1.377 144 F CB 0.051 38.590 39.000 -0.769 0.000 1.051 144 F HN 0.153 nan 8.300 nan 0.000 0.511 145 I N -0.136 120.395 120.570 -0.066 0.000 2.296 145 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 145 I C 2.325 178.576 176.117 0.223 0.000 1.087 145 I CA 1.088 62.457 61.300 0.115 0.000 1.393 145 I CB -1.475 36.589 38.000 0.106 0.000 1.093 145 I HN 0.247 nan 8.210 nan 0.000 0.421 146 N N 1.191 120.006 118.700 0.191 0.000 2.084 146 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 146 N C 2.139 177.630 175.510 -0.031 0.000 1.030 146 N CA 1.381 54.503 53.050 0.120 0.000 0.849 146 N CB 0.368 38.791 38.487 -0.107 0.000 1.012 146 N HN 0.317 nan 8.380 nan 0.000 0.423 147 R N -0.943 119.474 120.500 -0.139 0.000 2.055 147 R HA -0.032 4.308 4.340 -0.000 0.000 0.221 147 R C 1.952 178.123 176.300 -0.214 0.000 1.154 147 R CA 0.770 56.688 56.100 -0.304 0.000 0.975 147 R CB -0.342 29.573 30.300 -0.642 0.000 0.869 147 R HN 0.218 nan 8.270 nan 0.000 0.437 148 Y N -0.934 119.481 120.300 0.192 0.000 2.243 148 Y HA -0.142 4.407 4.550 -0.000 0.000 0.293 148 Y C 2.237 178.445 175.900 0.512 0.000 1.124 148 Y CA 0.934 59.312 58.100 0.464 0.000 1.159 148 Y CB -0.356 38.395 38.460 0.485 0.000 1.008 148 Y HN 0.295 nan 8.280 nan 0.000 0.527 149 W N 1.030 122.410 121.300 0.133 0.000 2.409 149 W HA -0.099 4.561 4.660 -0.000 0.000 0.299 149 W C 2.044 178.514 176.519 -0.083 0.000 1.203 149 W CA 1.192 58.311 57.345 -0.377 0.000 1.298 149 W CB -0.379 28.759 29.460 -0.537 0.000 1.127 149 W HN 0.158 nan 8.180 nan 0.000 0.528 150 G N 0.792 109.571 108.800 -0.035 0.000 2.418 150 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.217 150 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.217 150 G C 1.619 176.444 174.900 -0.125 0.000 1.158 150 G CA 1.455 46.464 45.100 -0.152 0.000 0.771 150 G HN 0.358 nan 8.290 nan 0.000 0.545 151 A N 0.228 123.052 122.820 0.007 0.000 1.972 151 A HA 0.077 4.396 4.320 -0.000 0.000 0.219 151 A C 2.105 179.536 177.584 -0.255 0.000 1.169 151 A CA 1.352 53.404 52.037 0.024 0.000 0.635 151 A CB -0.518 18.540 19.000 0.097 0.000 0.810 151 A HN 0.381 nan 8.150 nan 0.000 0.446 152 F N 1.142 120.804 119.950 -0.480 0.000 2.408 152 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 152 F C 1.769 177.177 175.800 -0.652 0.000 1.090 152 F CA 1.189 58.854 58.000 -0.557 0.000 1.427 152 F CB -0.273 38.474 39.000 -0.423 0.000 1.070 152 F HN 0.292 nan 8.300 nan 0.000 0.549 153 L N -1.548 119.248 121.223 -0.712 0.000 2.131 153 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 153 L C 1.842 178.166 176.870 -0.910 0.000 1.092 153 L CA 1.801 56.150 54.840 -0.818 0.000 0.759 153 L CB -1.854 39.727 42.059 -0.798 0.000 0.903 153 L HN -0.002 nan 8.230 nan 0.000 0.435 154 F N 0.595 119.984 119.950 -0.936 0.000 2.293 154 F HA -0.090 4.437 4.527 -0.000 0.000 0.300 154 F C 2.607 177.700 175.800 -1.177 0.000 1.086 154 F CA 1.462 58.801 58.000 -1.102 0.000 1.375 154 F CB -0.805 37.144 39.000 -1.752 0.000 1.045 154 F HN 0.356 nan 8.300 nan 0.000 0.516 155 N N 0.711 118.648 118.700 -1.272 0.000 2.080 155 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 155 N C 1.749 176.994 175.510 -0.442 0.000 1.036 155 N CA 1.485 54.097 53.050 -0.729 0.000 0.846 155 N CB -0.008 38.100 38.487 -0.631 0.000 1.015 155 N HN 0.194 nan 8.380 nan 0.000 0.423 156 E N 0.167 119.978 120.200 -0.649 0.000 2.110 156 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 156 E C 1.798 178.276 176.600 -0.203 0.000 0.988 156 E CA 0.725 56.899 56.400 -0.376 0.000 0.804 156 E CB -0.727 28.723 29.700 -0.416 0.000 0.745 156 E HN 0.528 nan 8.360 nan 0.000 0.458 157 Y N 1.578 121.646 120.300 -0.386 0.000 2.128 157 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 157 Y C 2.398 178.209 175.900 -0.149 0.000 1.154 157 Y CA 1.915 59.858 58.100 -0.261 0.000 1.149 157 Y CB -0.734 37.505 38.460 -0.370 0.000 0.976 157 Y HN 0.028 nan 8.280 nan 0.000 0.505 158 G N 0.277 108.962 108.800 -0.192 0.000 2.418 158 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 158 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 158 G C 1.709 176.415 174.900 -0.323 0.000 1.158 158 G CA 1.158 46.117 45.100 -0.235 0.000 0.771 158 G HN 0.460 nan 8.290 nan 0.000 0.545 159 L N -0.422 120.712 121.223 -0.148 0.000 2.141 159 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 159 L C 2.564 179.428 176.870 -0.010 0.000 1.094 159 L CA 0.935 55.730 54.840 -0.074 0.000 0.763 159 L CB -0.446 41.631 42.059 0.030 0.000 0.908 159 L HN 0.323 nan 8.230 nan 0.000 0.437 160 F N 1.446 121.252 119.950 -0.240 0.000 2.075 160 F HA -0.224 4.303 4.527 -0.000 0.000 0.297 160 F C 2.048 177.659 175.800 -0.316 0.000 1.113 160 F CA 1.986 59.833 58.000 -0.254 0.000 1.218 160 F CB -0.700 38.086 39.000 -0.357 0.000 0.984 160 F HN 0.033 nan 8.300 nan 0.000 0.472 161 N N 0.317 118.275 118.700 -1.237 0.000 2.272 161 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 161 N C 1.956 176.785 175.510 -1.135 0.000 1.014 161 N CA 0.946 53.047 53.050 -1.582 0.000 0.870 161 N CB -0.351 36.755 38.487 -2.303 0.000 0.975 161 N HN 0.470 nan 8.380 nan 0.000 0.433 162 A N 0.370 122.725 122.820 -0.775 0.000 2.024 162 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 162 A C 1.277 178.660 177.584 -0.334 0.000 1.164 162 A CA 1.445 53.233 52.037 -0.415 0.000 0.643 162 A CB -0.666 18.138 19.000 -0.327 0.000 0.806 162 A HN 0.395 nan 8.150 nan 0.000 0.451 163 H N -0.045 118.821 119.070 -0.340 0.000 2.555 163 H HA 0.023 4.579 4.556 -0.000 0.000 0.269 163 H C 2.427 177.622 175.328 -0.221 0.000 0.988 163 H CA 0.876 56.810 56.048 -0.189 0.000 1.178 163 H CB -0.037 29.658 29.762 -0.111 0.000 1.373 163 H HN 0.689 nan 8.280 nan 0.000 0.588 164 S N 0.177 115.742 115.700 -0.225 0.000 2.359 164 S HA -0.322 4.148 4.470 -0.000 0.000 0.224 164 S C 2.087 176.635 174.600 -0.088 0.000 1.035 164 S CA 1.562 59.653 58.200 -0.180 0.000 1.018 164 S CB -0.227 62.851 63.200 -0.205 0.000 0.876 164 S HN 0.582 nan 8.310 nan 0.000 0.448 165 Q N 1.370 121.129 119.800 -0.069 0.000 2.167 165 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 165 Q C 2.235 178.223 176.000 -0.019 0.000 0.970 165 Q CA 1.417 57.200 55.803 -0.033 0.000 0.855 165 Q CB -0.843 27.875 28.738 -0.033 0.000 0.911 165 Q HN 0.728 nan 8.270 nan 0.000 0.438 166 G N 0.216 109.016 108.800 -0.001 0.000 2.408 166 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 166 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 166 G C 1.433 176.238 174.900 -0.158 0.000 1.150 166 G CA 0.715 45.811 45.100 -0.007 0.000 0.776 166 G HN 0.472 nan 8.290 nan 0.000 0.542 167 A N 0.665 123.424 122.820 -0.101 0.000 2.019 167 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 167 A C 2.299 179.813 177.584 -0.116 0.000 1.164 167 A CA 2.130 54.092 52.037 -0.125 0.000 0.644 167 A CB -0.281 18.670 19.000 -0.081 0.000 0.805 167 A HN 0.370 nan 8.150 nan 0.000 0.449 168 R N -0.263 120.185 120.500 -0.087 0.000 2.112 168 R HA 0.052 4.392 4.340 -0.000 0.000 0.216 168 R C 1.363 177.668 176.300 0.007 0.000 1.080 168 R CA 1.476 57.557 56.100 -0.031 0.000 0.996 168 R CB -0.122 30.164 30.300 -0.024 0.000 0.902 168 R HN 0.402 nan 8.270 nan 0.000 0.449 169 E N 0.660 120.765 120.200 -0.158 0.000 2.472 169 E HA 0.222 4.572 4.350 -0.000 0.000 0.196 169 E C 0.026 176.033 176.600 -0.988 0.000 1.033 169 E CA 0.463 56.691 56.400 -0.286 0.000 0.886 169 E CB 0.346 29.944 29.700 -0.170 0.000 0.944 169 E HN 0.348 nan 8.360 nan 0.000 0.492 170 A N 1.564 123.604 122.820 -1.299 0.000 2.584 170 A HA -0.025 4.295 4.320 -0.000 0.000 0.239 170 A C 0.971 177.666 177.584 -1.481 0.000 1.043 170 A CA 0.262 51.123 52.037 -1.960 0.000 0.756 170 A CB -0.047 18.251 19.000 -1.170 0.000 0.963 170 A HN 0.238 nan 8.150 nan 0.000 0.511 171 L N 2.185 122.532 121.223 -1.460 0.000 2.645 171 L HA 0.134 4.474 4.340 -0.000 0.000 0.234 171 L C 0.570 176.864 176.870 -0.959 0.000 1.165 171 L CA 0.627 54.795 54.840 -1.119 0.000 0.944 171 L CB -0.959 40.333 42.059 -1.278 0.000 1.149 171 L HN 0.852 nan 8.230 nan 0.000 0.446 172 S N -3.857 111.316 115.700 -0.879 0.000 2.565 172 S HA 0.169 4.639 4.470 -0.000 0.000 0.274 172 S C -0.049 174.236 174.600 -0.526 0.000 1.144 172 S CA -0.727 57.006 58.200 -0.779 0.000 0.849 172 S CB 1.298 63.993 63.200 -0.842 0.000 1.103 172 S HN 0.154 nan 8.310 nan 0.000 0.455 173 D N 1.911 122.114 120.400 -0.329 0.000 2.092 173 D HA -0.188 4.451 4.640 -0.000 0.000 0.193 173 D C 2.185 178.358 176.300 -0.212 0.000 0.994 173 D CA 1.821 55.682 54.000 -0.232 0.000 0.828 173 D CB -1.030 39.705 40.800 -0.110 0.000 0.963 173 D HN 0.683 nan 8.370 nan 0.000 0.450 174 V N -0.197 119.636 119.914 -0.136 0.000 2.332 174 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 174 V C 2.450 178.559 176.094 0.026 0.000 1.055 174 V CA 2.489 64.766 62.300 -0.038 0.000 1.038 174 V CB -1.942 29.890 31.823 0.016 0.000 0.651 174 V HN 0.486 nan 8.190 nan 0.000 0.450 175 T N -0.794 113.717 114.554 -0.072 0.000 2.857 175 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 175 T C 2.036 176.519 174.700 -0.362 0.000 1.048 175 T CA 1.384 63.374 62.100 -0.182 0.000 1.139 175 T CB -0.475 68.318 68.868 -0.124 0.000 0.874 175 T HN 0.592 nan 8.240 nan 0.000 0.455 176 R N 0.884 121.142 120.500 -0.404 0.000 2.075 176 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 176 R C 2.195 178.214 176.300 -0.469 0.000 1.126 176 R CA 1.241 57.080 56.100 -0.435 0.000 0.963 176 R CB -0.607 29.443 30.300 -0.416 0.000 0.858 176 R HN 0.331 nan 8.270 nan 0.000 0.435 177 V N 0.352 119.981 119.914 -0.475 0.000 2.307 177 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 177 V C 2.294 177.812 176.094 -0.960 0.000 1.045 177 V CA 2.005 63.873 62.300 -0.720 0.000 1.024 177 V CB -0.351 31.155 31.823 -0.528 0.000 0.651 177 V HN 0.368 nan 8.190 nan 0.000 0.449 178 S N -0.028 115.270 115.700 -0.669 0.000 2.353 178 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 178 S C 1.914 175.642 174.600 -1.454 0.000 1.035 178 S CA 1.673 59.364 58.200 -0.848 0.000 1.025 178 S CB -0.410 62.460 63.200 -0.551 0.000 0.902 178 S HN 0.347 nan 8.310 nan 0.000 0.440 179 L N 1.532 122.044 121.223 -1.185 0.000 1.989 179 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 179 L C 2.582 179.250 176.870 -0.336 0.000 1.071 179 L CA 1.946 56.351 54.840 -0.726 0.000 0.749 179 L CB -1.044 40.823 42.059 -0.320 0.000 0.890 179 L HN 0.313 nan 8.230 nan 0.000 0.431 180 A N -1.234 121.356 122.820 -0.383 0.000 1.940 180 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 180 A C 2.295 179.855 177.584 -0.039 0.000 1.176 180 A CA 1.876 53.785 52.037 -0.214 0.000 0.631 180 A CB -1.024 17.790 19.000 -0.310 0.000 0.814 180 A HN 0.474 nan 8.150 nan 0.000 0.446 181 F N -2.240 117.482 119.950 -0.380 0.000 2.367 181 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 181 F C 2.221 178.020 175.800 -0.001 0.000 1.094 181 F CA -0.158 57.604 58.000 -0.397 0.000 1.409 181 F CB -0.178 38.394 39.000 -0.714 0.000 1.064 181 F HN 0.342 nan 8.300 nan 0.000 0.528 182 W N 0.725 122.067 121.300 0.070 0.000 2.379 182 W HA 0.013 4.673 4.660 -0.000 0.000 0.307 182 W C 2.522 178.969 176.519 -0.119 0.000 1.200 182 W CA 1.021 58.368 57.345 0.002 0.000 1.297 182 W CB -1.718 27.734 29.460 -0.014 0.000 1.140 182 W HN -0.046 nan 8.180 nan 0.000 0.507 183 G N -0.443 108.247 108.800 -0.183 0.000 2.418 183 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.217 183 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.217 183 G C 1.482 176.507 174.900 0.208 0.000 1.158 183 G CA 0.654 45.523 45.100 -0.384 0.000 0.771 183 G HN 0.117 nan 8.290 nan 0.000 0.545 184 F N 1.734 121.751 119.950 0.113 0.000 2.216 184 F HA -0.002 4.525 4.527 -0.000 0.000 0.300 184 F C 2.117 177.951 175.800 0.056 0.000 1.085 184 F CA 1.393 59.469 58.000 0.126 0.000 1.326 184 F CB 0.010 39.123 39.000 0.188 0.000 1.027 184 F HN 0.080 nan 8.300 nan 0.000 0.497 185 D N -0.292 120.214 120.400 0.176 0.000 2.219 185 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 185 D C 2.222 178.569 176.300 0.079 0.000 0.970 185 D CA 0.759 54.774 54.000 0.025 0.000 0.851 185 D CB -0.056 40.763 40.800 0.031 0.000 0.943 185 D HN 0.116 nan 8.370 nan 0.000 0.488 186 K N 0.445 120.899 120.400 0.090 0.000 2.062 186 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 186 K C 2.084 178.622 176.600 -0.104 0.000 1.051 186 K CA 0.201 56.527 56.287 0.065 0.000 0.941 186 K CB -0.477 32.096 32.500 0.121 0.000 0.719 186 K HN 0.199 nan 8.250 nan 0.000 0.440 187 I N 2.289 122.688 120.570 -0.285 0.000 2.286 187 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 187 I C 1.819 177.650 176.117 -0.476 0.000 1.115 187 I CA 1.615 62.541 61.300 -0.624 0.000 1.392 187 I CB -0.382 36.841 38.000 -1.295 0.000 1.065 187 I HN 0.097 nan 8.210 nan 0.000 0.418 188 D N 0.411 120.557 120.400 -0.423 0.000 2.117 188 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 188 D C 2.141 178.359 176.300 -0.137 0.000 0.987 188 D CA 1.739 55.550 54.000 -0.316 0.000 0.829 188 D CB -0.215 40.435 40.800 -0.250 0.000 0.961 188 D HN 0.502 nan 8.370 nan 0.000 0.460 189 I N 0.399 120.943 120.570 -0.044 0.000 2.252 189 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 189 I C 2.542 178.563 176.117 -0.160 0.000 1.102 189 I CA 0.942 62.237 61.300 -0.008 0.000 1.385 189 I CB -0.300 37.743 38.000 0.072 0.000 1.064 189 I HN 0.000 nan 8.210 nan 0.000 0.414 190 A N 0.388 123.056 122.820 -0.253 0.000 1.908 190 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 190 A C 2.253 179.609 177.584 -0.380 0.000 1.181 190 A CA 1.752 53.562 52.037 -0.378 0.000 0.627 190 A CB -0.649 18.128 19.000 -0.373 0.000 0.818 190 A HN 0.494 nan 8.150 nan 0.000 0.445 191 Q N -1.347 118.255 119.800 -0.330 0.000 2.230 191 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 191 Q C 2.012 177.866 176.000 -0.243 0.000 0.963 191 Q CA 1.168 56.788 55.803 -0.305 0.000 0.866 191 Q CB -0.195 28.350 28.738 -0.320 0.000 0.931 191 Q HN 0.539 nan 8.270 nan 0.000 0.452 192 M N -0.063 119.425 119.600 -0.187 0.000 2.254 192 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 192 M C 2.033 178.123 176.300 -0.351 0.000 1.066 192 M CA 1.200 56.404 55.300 -0.160 0.000 1.123 192 M CB -0.497 32.170 32.600 0.112 0.000 1.388 192 M HN 0.251 nan 8.290 nan 0.000 0.425 193 I N -0.091 120.303 120.570 -0.292 0.000 2.252 193 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 193 I C 2.588 178.527 176.117 -0.297 0.000 1.102 193 I CA 1.165 62.261 61.300 -0.339 0.000 1.385 193 I CB -0.405 37.216 38.000 -0.632 0.000 1.064 193 I HN 0.265 nan 8.210 nan 0.000 0.414 194 Q N 1.268 120.889 119.800 -0.298 0.000 2.119 194 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 194 Q C 2.059 177.967 176.000 -0.153 0.000 0.972 194 Q CA 1.558 57.230 55.803 -0.218 0.000 0.847 194 Q CB -0.416 28.174 28.738 -0.246 0.000 0.903 194 Q HN 0.488 nan 8.270 nan 0.000 0.433 195 L N 0.405 121.515 121.223 -0.187 0.000 2.046 195 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 195 L C 2.318 179.106 176.870 -0.137 0.000 1.077 195 L CA 2.237 57.008 54.840 -0.115 0.000 0.747 195 L CB -0.424 41.594 42.059 -0.068 0.000 0.896 195 L HN 0.429 nan 8.230 nan 0.000 0.432 196 E N -0.477 119.510 120.200 -0.354 0.000 2.077 196 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 196 E C 2.291 178.876 176.600 -0.026 0.000 0.989 196 E CA 1.206 57.455 56.400 -0.252 0.000 0.800 196 E CB -0.071 29.421 29.700 -0.347 0.000 0.746 196 E HN 0.474 nan 8.360 nan 0.000 0.452 197 R N -0.345 120.147 120.500 -0.013 0.000 2.096 197 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 197 R C 2.514 178.867 176.300 0.087 0.000 1.127 197 R CA 1.135 57.295 56.100 0.099 0.000 0.968 197 R CB -0.423 29.965 30.300 0.147 0.000 0.861 197 R HN 0.271 nan 8.270 nan 0.000 0.440 198 G N 0.331 109.167 108.800 0.061 0.000 2.421 198 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 198 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 198 G C 1.167 176.119 174.900 0.088 0.000 1.143 198 G CA 0.047 45.192 45.100 0.075 0.000 0.784 198 G HN 0.237 nan 8.290 nan 0.000 0.541 199 F N 1.206 121.113 119.950 -0.073 0.000 2.128 199 F HA 0.136 4.663 4.527 -0.000 0.000 0.295 199 F C 2.382 178.100 175.800 -0.136 0.000 1.100 199 F CA 0.891 58.845 58.000 -0.077 0.000 1.260 199 F CB -0.322 38.640 39.000 -0.063 0.000 1.009 199 F HN 0.026 nan 8.300 nan 0.000 0.476 200 L N 0.171 121.230 121.223 -0.274 0.000 2.079 200 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 200 L C 2.716 179.274 176.870 -0.520 0.000 1.081 200 L CA 1.245 55.716 54.840 -0.614 0.000 0.752 200 L CB -1.111 40.280 42.059 -1.113 0.000 0.896 200 L HN 0.266 nan 8.230 nan 0.000 0.433 201 A N -0.439 122.235 122.820 -0.244 0.000 2.070 201 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 201 A C 2.284 179.845 177.584 -0.038 0.000 1.159 201 A CA 1.449 53.516 52.037 0.051 0.000 0.656 201 A CB -0.241 18.864 19.000 0.177 0.000 0.800 201 A HN 0.363 nan 8.150 nan 0.000 0.453 202 K N -0.568 119.747 120.400 -0.141 0.000 2.211 202 K HA 0.140 4.460 4.320 -0.000 0.000 0.201 202 K C 1.597 178.071 176.600 -0.211 0.000 1.052 202 K CA 1.242 57.443 56.287 -0.145 0.000 0.973 202 K CB -0.066 32.355 32.500 -0.133 0.000 0.766 202 K HN 0.763 nan 8.250 nan 0.000 0.466 203 I N -2.504 117.855 120.570 -0.352 0.000 3.968 203 I HA 0.128 4.298 4.170 -0.000 0.000 0.328 203 I C -0.127 175.881 176.117 -0.183 0.000 1.290 203 I CA -0.190 60.925 61.300 -0.309 0.000 1.163 203 I CB 0.812 38.522 38.000 -0.483 0.000 1.024 203 I HN -0.326 nan 8.210 nan 0.000 0.413 204 V N 3.203 123.028 119.914 -0.148 0.000 2.376 204 V HA 0.437 4.557 4.120 -0.000 0.000 0.287 204 V C -2.440 173.677 176.094 0.037 0.000 1.015 204 V CA -1.519 60.756 62.300 -0.040 0.000 0.834 204 V CB 1.017 32.825 31.823 -0.025 0.000 1.001 204 V HN 0.037 nan 8.190 nan 0.000 0.428 205 P HA 0.276 nan 4.420 nan 0.000 0.262 205 P C 1.027 178.369 177.300 0.070 0.000 1.199 205 P CA 1.293 64.416 63.100 0.039 0.000 0.763 205 P CB 0.652 32.364 31.700 0.021 0.000 0.790 206 G N 2.753 111.596 108.800 0.071 0.000 2.213 206 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 206 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 206 G C 0.012 174.958 174.900 0.077 0.000 0.991 206 G CA -0.646 44.489 45.100 0.059 0.000 0.629 206 G HN 0.506 nan 8.290 nan 0.000 0.517 207 F N 2.694 122.635 119.950 -0.014 0.000 2.504 207 F HA 0.511 5.038 4.527 -0.000 0.000 0.369 207 F C 0.290 176.079 175.800 -0.018 0.000 1.082 207 F CA -0.408 57.584 58.000 -0.013 0.000 1.216 207 F CB 0.850 39.843 39.000 -0.013 0.000 1.108 207 F HN 0.031 nan 8.300 nan 0.000 0.554 208 D N 5.269 125.542 120.400 -0.212 0.000 2.317 208 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 208 D C 0.679 176.960 176.300 -0.033 0.000 1.112 208 D CA -0.245 53.702 54.000 -0.089 0.000 0.840 208 D CB 1.090 41.804 40.800 -0.144 0.000 1.078 208 D HN 0.777 nan 8.370 nan 0.000 0.486 209 E N 1.619 121.878 120.200 0.099 0.000 2.482 209 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 209 E C 0.625 177.243 176.600 0.031 0.000 1.047 209 E CA -0.296 56.175 56.400 0.119 0.000 0.869 209 E CB 0.145 29.914 29.700 0.114 0.000 0.836 209 E HN 0.178 nan 8.360 nan 0.000 0.520 210 S N 1.052 116.748 115.700 -0.006 0.000 2.558 210 S HA -0.053 4.416 4.470 -0.000 0.000 0.291 210 S C 1.191 175.778 174.600 -0.021 0.000 1.306 210 S CA 0.451 58.639 58.200 -0.020 0.000 1.056 210 S CB 0.893 64.074 63.200 -0.032 0.000 0.836 210 S HN 0.427 nan 8.310 nan 0.000 0.504 211 T N 2.492 117.042 114.554 -0.006 0.000 3.148 211 T HA 0.250 4.599 4.350 -0.000 0.000 0.253 211 T C 1.795 176.516 174.700 0.036 0.000 1.134 211 T CA 0.443 62.564 62.100 0.034 0.000 1.051 211 T CB -0.336 68.577 68.868 0.076 0.000 0.959 211 T HN 0.721 nan 8.240 nan 0.000 0.525 212 A N 1.684 124.498 122.820 -0.010 0.000 1.892 212 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 212 A C 2.500 180.049 177.584 -0.059 0.000 1.188 212 A CA 1.964 53.980 52.037 -0.034 0.000 0.631 212 A CB -1.232 17.743 19.000 -0.042 0.000 0.822 212 A HN 0.428 nan 8.150 nan 0.000 0.447 213 V N 0.420 120.290 119.914 -0.074 0.000 2.261 213 V HA -0.154 3.965 4.120 -0.000 0.000 0.246 213 V C -0.109 175.928 176.094 -0.096 0.000 1.047 213 V CA 2.472 64.710 62.300 -0.102 0.000 1.015 213 V CB -1.560 30.178 31.823 -0.142 0.000 0.642 213 V HN 0.414 nan 8.190 nan 0.000 0.446 214 P HA -0.141 nan 4.420 nan 0.000 0.217 214 P C 1.627 178.895 177.300 -0.054 0.000 1.150 214 P CA 1.338 64.434 63.100 -0.007 0.000 0.832 214 P CB 0.005 31.753 31.700 0.081 0.000 0.787 215 K N -0.027 120.287 120.400 -0.144 0.000 2.097 215 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 215 K C 1.973 178.399 176.600 -0.290 0.000 1.050 215 K CA 1.350 57.304 56.287 -0.555 0.000 0.938 215 K CB -0.552 31.727 32.500 -0.368 0.000 0.718 215 K HN -0.044 nan 8.250 nan 0.000 0.442 216 A N 0.808 123.539 122.820 -0.148 0.000 1.969 216 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 216 A C 1.941 179.492 177.584 -0.056 0.000 1.169 216 A CA 1.661 53.640 52.037 -0.096 0.000 0.635 216 A CB -0.455 18.498 19.000 -0.078 0.000 0.810 216 A HN 0.431 nan 8.150 nan 0.000 0.445 217 E N -0.422 119.758 120.200 -0.034 0.000 2.051 217 E HA -0.191 4.158 4.350 -0.000 0.000 0.192 217 E C 1.837 178.537 176.600 0.167 0.000 0.991 217 E CA 1.445 57.878 56.400 0.056 0.000 0.799 217 E CB -0.462 29.260 29.700 0.036 0.000 0.748 217 E HN 0.727 nan 8.360 nan 0.000 0.449 218 W N 1.099 122.329 121.300 -0.117 0.000 2.379 218 W HA -0.184 4.476 4.660 -0.000 0.000 0.307 218 W C 1.796 178.256 176.519 -0.098 0.000 1.200 218 W CA 2.675 59.945 57.345 -0.125 0.000 1.297 218 W CB -0.570 28.678 29.460 -0.354 0.000 1.140 218 W HN 0.281 nan 8.180 nan 0.000 0.507 219 T N -1.357 113.117 114.554 -0.133 0.000 2.942 219 T HA -0.094 4.255 4.350 -0.000 0.000 0.265 219 T C 0.934 175.539 174.700 -0.158 0.000 1.062 219 T CA 1.528 63.506 62.100 -0.203 0.000 1.139 219 T CB -0.436 68.363 68.868 -0.114 0.000 0.883 219 T HN 0.109 nan 8.240 nan 0.000 0.468 220 N N 0.364 119.007 118.700 -0.095 0.000 2.143 220 N HA 0.341 5.081 4.740 -0.000 0.000 0.222 220 N C 0.763 176.255 175.510 -0.029 0.000 1.264 220 N CA 0.045 53.056 53.050 -0.066 0.000 0.897 220 N CB 0.795 39.250 38.487 -0.053 0.000 1.092 220 N HN 0.511 nan 8.380 nan 0.000 0.516 221 G N 0.007 108.812 108.800 0.009 0.000 2.621 221 G HA2 0.111 4.071 3.960 -0.000 0.000 0.271 221 G HA3 0.111 4.071 3.960 -0.000 0.000 0.271 221 G C 0.531 175.462 174.900 0.051 0.000 1.236 221 G CA -0.114 45.021 45.100 0.060 0.000 0.958 221 G HN -0.036 nan 8.290 nan 0.000 0.512 222 E N -0.946 119.291 120.200 0.062 0.000 2.162 222 E HA -0.011 4.339 4.350 -0.000 0.000 0.193 222 E C 2.899 179.524 176.600 0.041 0.000 0.953 222 E CA 0.164 56.584 56.400 0.033 0.000 0.849 222 E CB -0.371 29.337 29.700 0.014 0.000 0.810 222 E HN 0.190 nan 8.360 nan 0.000 0.470 223 V N 0.773 120.707 119.914 0.033 0.000 2.317 223 V HA -0.263 3.856 4.120 -0.000 0.000 0.251 223 V C 1.556 177.655 176.094 0.009 0.000 1.065 223 V CA 1.813 64.062 62.300 -0.084 0.000 1.049 223 V CB -0.506 31.167 31.823 -0.250 0.000 0.651 223 V HN 0.298 nan 8.190 nan 0.000 0.450 224 Y N -1.157 119.295 120.300 0.253 0.000 2.507 224 Y HA 0.188 4.738 4.550 -0.000 0.000 0.254 224 Y C 1.998 177.873 175.900 -0.041 0.000 1.171 224 Y CA -0.000 58.267 58.100 0.279 0.000 1.238 224 Y CB 0.096 38.844 38.460 0.480 0.000 1.148 224 Y HN 0.128 nan 8.280 nan 0.000 0.525 225 K N 0.306 120.739 120.400 0.055 0.000 2.001 225 K HA -0.198 4.121 4.320 -0.000 0.000 0.214 225 K C 2.011 178.539 176.600 -0.121 0.000 1.050 225 K CA 2.090 58.325 56.287 -0.086 0.000 0.934 225 K CB -0.150 32.320 32.500 -0.050 0.000 0.718 225 K HN 0.126 nan 8.250 nan 0.000 0.443 226 S N 0.180 115.846 115.700 -0.056 0.000 2.423 226 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 226 S C 1.863 176.397 174.600 -0.110 0.000 1.014 226 S CA 0.912 59.070 58.200 -0.070 0.000 0.965 226 S CB -0.148 63.033 63.200 -0.032 0.000 0.785 226 S HN 0.515 nan 8.310 nan 0.000 0.495 227 A N 2.067 124.821 122.820 -0.111 0.000 1.877 227 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 227 A C 2.069 179.594 177.584 -0.098 0.000 1.186 227 A CA 1.656 53.612 52.037 -0.135 0.000 0.620 227 A CB -0.581 18.478 19.000 0.099 0.000 0.822 227 A HN 0.453 nan 8.150 nan 0.000 0.443 228 R N -0.265 119.985 120.500 -0.417 0.000 2.081 228 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 228 R C 1.991 178.140 176.300 -0.252 0.000 1.131 228 R CA 1.567 57.268 56.100 -0.664 0.000 0.960 228 R CB -0.449 29.072 30.300 -1.299 0.000 0.856 228 R HN 0.522 nan 8.270 nan 0.000 0.436 229 L N 0.279 121.375 121.223 -0.210 0.000 2.079 229 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 229 L C 2.727 179.552 176.870 -0.074 0.000 1.081 229 L CA 1.374 56.142 54.840 -0.120 0.000 0.752 229 L CB -0.605 41.397 42.059 -0.097 0.000 0.896 229 L HN 0.356 nan 8.230 nan 0.000 0.433 230 A N -0.259 122.494 122.820 -0.113 0.000 1.855 230 A HA -0.130 4.189 4.320 -0.000 0.000 0.215 230 A C 2.332 179.765 177.584 -0.252 0.000 1.191 230 A CA 1.624 53.572 52.037 -0.148 0.000 0.613 230 A CB -0.833 17.959 19.000 -0.348 0.000 0.829 230 A HN 0.160 nan 8.150 nan 0.000 0.442 231 V N 0.414 120.173 119.914 -0.258 0.000 2.332 231 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 231 V C 2.401 178.529 176.094 0.056 0.000 1.055 231 V CA 2.406 64.644 62.300 -0.104 0.000 1.038 231 V CB -0.971 30.980 31.823 0.213 0.000 0.651 231 V HN 0.647 nan 8.190 nan 0.000 0.450 232 E N 0.149 120.389 120.200 0.066 0.000 2.110 232 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 232 E C 2.301 178.889 176.600 -0.021 0.000 0.988 232 E CA 1.216 57.633 56.400 0.027 0.000 0.804 232 E CB -0.428 29.249 29.700 -0.038 0.000 0.745 232 E HN 0.673 nan 8.360 nan 0.000 0.458 233 G N 1.067 109.880 108.800 0.022 0.000 2.394 233 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.214 233 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.214 233 G C 1.575 176.509 174.900 0.056 0.000 1.176 233 G CA 0.185 45.360 45.100 0.124 0.000 0.786 233 G HN 0.065 nan 8.290 nan 0.000 0.533 234 L N -0.853 120.245 121.223 -0.209 0.000 2.079 234 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 234 L C 2.632 179.384 176.870 -0.196 0.000 1.081 234 L CA 1.267 55.802 54.840 -0.508 0.000 0.752 234 L CB -0.299 41.343 42.059 -0.696 0.000 0.896 234 L HN 0.453 nan 8.230 nan 0.000 0.433 235 W N 0.653 121.786 121.300 -0.278 0.000 2.413 235 W HA -0.126 4.533 4.660 -0.000 0.000 0.315 235 W C 2.274 178.656 176.519 -0.228 0.000 1.186 235 W CA 1.167 58.368 57.345 -0.240 0.000 1.326 235 W CB -0.360 28.991 29.460 -0.181 0.000 1.153 235 W HN 0.079 nan 8.180 nan 0.000 0.489 236 Q N -0.044 119.626 119.800 -0.218 0.000 2.384 236 Q HA 0.051 4.391 4.340 -0.000 0.000 0.207 236 Q C 1.446 177.319 176.000 -0.212 0.000 0.904 236 Q CA 0.728 56.303 55.803 -0.380 0.000 0.933 236 Q CB 0.347 28.726 28.738 -0.598 0.000 1.077 236 Q HN 0.539 nan 8.270 nan 0.000 0.522 237 E N 0.102 120.268 120.200 -0.056 0.000 2.476 237 E HA 0.108 4.458 4.350 -0.000 0.000 0.199 237 E C -0.233 176.486 176.600 0.198 0.000 1.021 237 E CA -0.036 56.428 56.400 0.108 0.000 0.907 237 E CB 1.188 30.970 29.700 0.135 0.000 0.974 237 E HN -0.082 nan 8.360 nan 0.000 0.489 238 V N 1.579 121.528 119.914 0.059 0.000 2.370 238 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 238 V C -0.196 175.895 176.094 -0.005 0.000 1.029 238 V CA -0.152 62.196 62.300 0.079 0.000 0.870 238 V CB 0.775 32.558 31.823 -0.067 0.000 0.984 238 V HN 0.148 nan 8.190 nan 0.000 0.451 239 F N 1.087 121.044 119.950 0.012 0.000 2.678 239 F HA 0.298 4.825 4.527 -0.000 0.000 0.305 239 F C 0.965 176.795 175.800 0.050 0.000 1.090 239 F CA -0.331 57.687 58.000 0.031 0.000 1.272 239 F CB 0.513 39.532 39.000 0.032 0.000 1.060 239 F HN 0.433 nan 8.300 nan 0.000 0.576 240 D N 0.620 121.109 120.400 0.148 0.000 2.329 240 D HA -0.014 4.626 4.640 -0.000 0.000 0.232 240 D C 1.210 177.498 176.300 -0.020 0.000 1.088 240 D CA -0.530 53.510 54.000 0.066 0.000 0.835 240 D CB 0.653 41.456 40.800 0.006 0.000 1.078 240 D HN 0.296 nan 8.370 nan 0.000 0.495 241 W N 4.486 125.777 121.300 -0.015 0.000 2.350 241 W HA -0.141 4.519 4.660 -0.000 0.000 0.289 241 W C 0.516 177.029 176.519 -0.010 0.000 1.215 241 W CA 0.182 57.500 57.345 -0.045 0.000 1.236 241 W CB -0.745 28.687 29.460 -0.047 0.000 1.130 241 W HN 0.284 nan 8.180 nan 0.000 0.541 242 N N 1.140 119.510 118.700 -0.550 0.000 2.290 242 N HA -0.149 4.591 4.740 -0.000 0.000 0.179 242 N C 1.758 177.027 175.510 -0.401 0.000 1.016 242 N CA 1.401 54.271 53.050 -0.300 0.000 0.871 242 N CB -0.529 37.830 38.487 -0.215 0.000 0.987 242 N HN 0.397 nan 8.380 nan 0.000 0.431 243 E N 0.834 120.498 120.200 -0.893 0.000 2.118 243 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 243 E C 1.823 177.988 176.600 -0.725 0.000 0.992 243 E CA 0.908 56.361 56.400 -1.579 0.000 0.804 243 E CB 0.070 28.861 29.700 -1.516 0.000 0.741 243 E HN 0.116 nan 8.360 nan 0.000 0.458 244 S N -0.171 115.254 115.700 -0.458 0.000 2.343 244 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 244 S C 2.090 176.501 174.600 -0.314 0.000 1.033 244 S CA 1.482 59.455 58.200 -0.378 0.000 1.014 244 S CB -0.349 62.699 63.200 -0.253 0.000 0.915 244 S HN 0.421 nan 8.310 nan 0.000 0.435 245 A N 0.491 123.245 122.820 -0.109 0.000 1.902 245 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 245 A C 2.051 179.655 177.584 0.033 0.000 1.181 245 A CA 1.737 53.851 52.037 0.128 0.000 0.623 245 A CB -1.112 18.215 19.000 0.546 0.000 0.818 245 A HN 0.696 nan 8.150 nan 0.000 0.443 246 F N 1.311 121.043 119.950 -0.363 0.000 2.084 246 F HA -0.139 4.388 4.527 -0.000 0.000 0.296 246 F C 2.571 178.208 175.800 -0.271 0.000 1.111 246 F CA 2.044 59.732 58.000 -0.520 0.000 1.224 246 F CB -0.380 38.263 39.000 -0.594 0.000 0.991 246 F HN 0.195 nan 8.300 nan 0.000 0.471 247 S N -0.026 115.523 115.700 -0.251 0.000 2.382 247 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 247 S C 2.165 176.514 174.600 -0.419 0.000 1.027 247 S CA 1.211 59.192 58.200 -0.366 0.000 0.991 247 S CB -0.642 62.142 63.200 -0.693 0.000 0.823 247 S HN 0.260 nan 8.310 nan 0.000 0.469 248 V N 2.064 121.711 119.914 -0.445 0.000 2.223 248 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 248 V C 2.270 178.158 176.094 -0.343 0.000 1.045 248 V CA 1.735 63.795 62.300 -0.400 0.000 1.000 248 V CB -0.684 30.806 31.823 -0.554 0.000 0.635 248 V HN 0.559 nan 8.190 nan 0.000 0.445 249 H N -0.304 118.661 119.070 -0.174 0.000 2.436 249 H HA 0.163 4.719 4.556 -0.000 0.000 0.294 249 H C 1.956 177.092 175.328 -0.319 0.000 1.048 249 H CA 1.465 57.400 56.048 -0.187 0.000 1.353 249 H CB -0.011 29.590 29.762 -0.268 0.000 1.414 249 H HN 0.474 nan 8.280 nan 0.000 0.536 250 A N 0.371 122.949 122.820 -0.404 0.000 2.387 250 A HA 0.352 4.672 4.320 -0.000 0.000 0.234 250 A C 1.500 178.850 177.584 -0.390 0.000 1.253 250 A CA 0.048 51.719 52.037 -0.611 0.000 0.894 250 A CB 0.411 19.037 19.000 -0.624 0.000 0.963 250 A HN 0.139 nan 8.150 nan 0.000 0.508 251 V N -2.654 117.081 119.914 -0.298 0.000 4.478 251 V HA 0.036 4.156 4.120 -0.000 0.000 0.161 251 V C 1.649 177.645 176.094 -0.163 0.000 1.207 251 V CA 0.569 62.767 62.300 -0.170 0.000 1.271 251 V CB -1.223 30.572 31.823 -0.048 0.000 1.593 251 V HN 0.429 nan 8.190 nan 0.000 0.573 252 Y N 1.609 121.805 120.300 -0.174 0.000 2.070 252 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 252 Y C 2.388 178.304 175.900 0.026 0.000 1.148 252 Y CA 2.710 60.765 58.100 -0.076 0.000 1.125 252 Y CB -0.103 38.299 38.460 -0.097 0.000 0.975 252 Y HN 0.455 nan 8.280 nan 0.000 0.492 253 D N -0.283 120.105 120.400 -0.020 0.000 2.219 253 D HA -0.122 4.517 4.640 -0.000 0.000 0.205 253 D C 2.010 178.347 176.300 0.061 0.000 0.970 253 D CA 1.107 55.126 54.000 0.031 0.000 0.851 253 D CB -0.246 40.683 40.800 0.215 0.000 0.943 253 D HN 0.457 nan 8.370 nan 0.000 0.488 254 A N -0.611 122.237 122.820 0.046 0.000 2.014 254 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 254 A C 2.105 179.657 177.584 -0.054 0.000 1.163 254 A CA 0.765 52.856 52.037 0.090 0.000 0.652 254 A CB -0.212 18.720 19.000 -0.114 0.000 0.808 254 A HN 0.309 nan 8.150 nan 0.000 0.449 255 L N -3.323 117.783 121.223 -0.195 0.000 2.379 255 L HA 0.183 4.522 4.340 -0.000 0.000 0.190 255 L C 2.281 179.094 176.870 -0.095 0.000 1.111 255 L CA 0.612 55.335 54.840 -0.195 0.000 0.820 255 L CB -0.591 41.239 42.059 -0.382 0.000 1.046 255 L HN 0.369 nan 8.230 nan 0.000 0.485 256 F N 1.213 120.970 119.950 -0.322 0.000 2.084 256 F HA -0.050 4.477 4.527 -0.000 0.000 0.296 256 F C 2.185 177.882 175.800 -0.172 0.000 1.111 256 F CA 1.681 59.505 58.000 -0.294 0.000 1.224 256 F CB -0.711 37.926 39.000 -0.605 0.000 0.991 256 F HN -0.007 nan 8.300 nan 0.000 0.471 257 G N -0.335 108.343 108.800 -0.203 0.000 2.446 257 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 257 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 257 G C 1.516 176.292 174.900 -0.206 0.000 1.168 257 G CA 0.701 45.754 45.100 -0.079 0.000 0.771 257 G HN 0.337 nan 8.290 nan 0.000 0.551 258 Q N -0.582 119.059 119.800 -0.264 0.000 2.167 258 Q HA -0.019 4.321 4.340 -0.000 0.000 0.202 258 Q C 2.196 178.078 176.000 -0.195 0.000 0.970 258 Q CA 0.653 56.272 55.803 -0.306 0.000 0.855 258 Q CB -0.395 28.160 28.738 -0.304 0.000 0.911 258 Q HN 0.561 nan 8.270 nan 0.000 0.438 259 F N 0.760 120.548 119.950 -0.270 0.000 2.084 259 F HA -0.197 4.330 4.527 -0.000 0.000 0.296 259 F C 2.185 177.822 175.800 -0.271 0.000 1.111 259 F CA 1.024 58.895 58.000 -0.216 0.000 1.224 259 F CB -0.317 38.558 39.000 -0.208 0.000 0.991 259 F HN -0.199 nan 8.300 nan 0.000 0.471 260 V N 1.178 120.781 119.914 -0.518 0.000 2.233 260 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 260 V C 2.533 178.479 176.094 -0.246 0.000 1.050 260 V CA 2.443 64.353 62.300 -0.651 0.000 1.010 260 V CB -0.769 30.391 31.823 -1.105 0.000 0.637 260 V HN 0.279 nan 8.190 nan 0.000 0.444 261 R N -0.530 119.810 120.500 -0.266 0.000 2.070 261 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 261 R C 2.580 178.833 176.300 -0.079 0.000 1.138 261 R CA 1.861 57.918 56.100 -0.070 0.000 0.936 261 R CB -0.373 29.922 30.300 -0.009 0.000 0.839 261 R HN 0.391 nan 8.270 nan 0.000 0.429 262 R N 0.500 120.907 120.500 -0.154 0.000 2.066 262 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 262 R C 1.500 177.683 176.300 -0.195 0.000 1.122 262 R CA 0.962 56.972 56.100 -0.150 0.000 0.974 262 R CB 0.296 30.512 30.300 -0.139 0.000 0.871 262 R HN 0.093 nan 8.270 nan 0.000 0.435 263 E N -0.716 119.283 120.200 -0.335 0.000 2.478 263 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 263 E C 0.758 177.115 176.600 -0.406 0.000 1.045 263 E CA 0.433 56.573 56.400 -0.433 0.000 0.868 263 E CB 0.276 29.570 29.700 -0.676 0.000 0.885 263 E HN 0.287 nan 8.360 nan 0.000 0.505 264 F N -0.964 118.713 119.950 -0.455 0.000 2.444 264 F HA 0.133 4.660 4.527 -0.000 0.000 0.263 264 F C 1.633 177.256 175.800 -0.296 0.000 0.912 264 F CA 0.050 57.846 58.000 -0.340 0.000 1.122 264 F CB -0.329 38.463 39.000 -0.347 0.000 1.246 264 F HN -0.196 nan 8.300 nan 0.000 0.752 265 F N 1.210 121.280 119.950 0.201 0.000 2.102 265 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 265 F C 2.622 178.368 175.800 -0.090 0.000 1.105 265 F CA 1.865 59.925 58.000 0.100 0.000 1.239 265 F CB -0.841 38.086 39.000 -0.122 0.000 0.991 265 F HN 0.117 nan 8.300 nan 0.000 0.474 266 Q N 0.658 120.461 119.800 0.005 0.000 2.124 266 Q HA -0.193 4.146 4.340 -0.000 0.000 0.202 266 Q C 2.260 178.192 176.000 -0.112 0.000 0.977 266 Q CA 1.613 57.376 55.803 -0.067 0.000 0.850 266 Q CB -0.207 28.482 28.738 -0.083 0.000 0.901 266 Q HN 0.283 nan 8.270 nan 0.000 0.429 267 R N -0.860 119.544 120.500 -0.159 0.000 2.090 267 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 267 R C 1.697 177.840 176.300 -0.262 0.000 1.110 267 R CA 1.224 57.208 56.100 -0.194 0.000 0.973 267 R CB 0.041 30.222 30.300 -0.199 0.000 0.869 267 R HN 0.355 nan 8.270 nan 0.000 0.440 268 L N -0.657 120.351 121.223 -0.360 0.000 2.408 268 L HA 0.257 4.597 4.340 -0.000 0.000 0.215 268 L C 2.456 178.960 176.870 -0.610 0.000 1.081 268 L CA 0.432 54.983 54.840 -0.482 0.000 0.840 268 L CB -0.169 41.515 42.059 -0.626 0.000 1.002 268 L HN 0.167 nan 8.230 nan 0.000 0.468 269 A N 1.337 123.871 122.820 -0.477 0.000 1.917 269 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 269 A C -0.109 177.262 177.584 -0.354 0.000 1.182 269 A CA 1.828 53.587 52.037 -0.463 0.000 0.633 269 A CB -1.732 17.358 19.000 0.150 0.000 0.819 269 A HN 0.235 nan 8.150 nan 0.000 0.448 270 P HA -0.172 nan 4.420 nan 0.000 0.216 270 P C 1.308 178.449 177.300 -0.265 0.000 1.150 270 P CA 1.372 64.364 63.100 -0.179 0.000 0.843 270 P CB -0.155 31.455 31.700 -0.150 0.000 0.787 271 R N -1.927 118.324 120.500 -0.415 0.000 2.241 271 R HA -0.033 4.307 4.340 -0.000 0.000 0.224 271 R C 0.867 176.708 176.300 -0.765 0.000 1.101 271 R CA 0.929 56.674 56.100 -0.591 0.000 0.995 271 R CB -0.540 29.306 30.300 -0.758 0.000 0.870 271 R HN 0.289 nan 8.270 nan 0.000 0.463 272 F N -0.423 119.240 119.950 -0.478 0.000 2.684 272 F HA 0.306 4.832 4.527 -0.000 0.000 0.298 272 F C 1.180 176.880 175.800 -0.166 0.000 1.120 272 F CA -0.041 57.745 58.000 -0.356 0.000 1.332 272 F CB 0.989 39.645 39.000 -0.574 0.000 0.986 272 F HN 0.064 nan 8.300 nan 0.000 0.524 273 G N 1.246 110.026 108.800 -0.034 0.000 2.221 273 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 273 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 273 G C -0.429 174.550 174.900 0.131 0.000 1.041 273 G CA 0.291 45.418 45.100 0.045 0.000 0.807 273 G HN 0.399 nan 8.290 nan 0.000 0.502 274 D N -0.266 120.201 120.400 0.112 0.000 2.460 274 D HA 0.412 5.051 4.640 -0.000 0.000 0.232 274 D C 1.021 177.439 176.300 0.196 0.000 1.079 274 D CA -0.874 53.264 54.000 0.229 0.000 0.864 274 D CB 0.126 41.130 40.800 0.341 0.000 1.048 274 D HN 0.002 nan 8.370 nan 0.000 0.523 275 N N 3.062 121.919 118.700 0.261 0.000 2.254 275 N HA -0.006 4.734 4.740 -0.000 0.000 0.190 275 N C 1.371 177.049 175.510 0.280 0.000 1.107 275 N CA -0.064 53.134 53.050 0.247 0.000 0.869 275 N CB 0.485 39.150 38.487 0.296 0.000 0.983 275 N HN 0.397 nan 8.380 nan 0.000 0.487 276 L N 1.111 122.497 121.223 0.272 0.000 2.023 276 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 276 L C 1.933 178.993 176.870 0.318 0.000 1.073 276 L CA 1.841 56.792 54.840 0.185 0.000 0.745 276 L CB -1.097 40.981 42.059 0.031 0.000 0.900 276 L HN -0.025 nan 8.230 nan 0.000 0.435 277 T N 0.467 115.181 114.554 0.268 0.000 2.746 277 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 277 T C -0.584 174.179 174.700 0.105 0.000 1.039 277 T CA 1.751 63.959 62.100 0.181 0.000 1.142 277 T CB -1.146 67.724 68.868 0.002 0.000 0.866 277 T HN 0.296 nan 8.240 nan 0.000 0.444 278 P HA -0.017 nan 4.420 nan 0.000 0.220 278 P C 1.142 178.399 177.300 -0.071 0.000 1.148 278 P CA 0.557 63.650 63.100 -0.013 0.000 0.803 278 P CB -0.155 31.545 31.700 -0.000 0.000 0.782 279 F N -0.642 119.173 119.950 -0.225 0.000 2.102 279 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 279 F C 1.808 177.300 175.800 -0.515 0.000 1.105 279 F CA 1.626 59.301 58.000 -0.542 0.000 1.239 279 F CB -0.744 37.627 39.000 -1.048 0.000 0.991 279 F HN -0.197 nan 8.300 nan 0.000 0.474 280 F N 0.231 120.141 119.950 -0.067 0.000 2.206 280 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 280 F C 2.284 178.016 175.800 -0.114 0.000 1.090 280 F CA 1.086 59.043 58.000 -0.072 0.000 1.323 280 F CB -0.644 38.450 39.000 0.157 0.000 1.028 280 F HN -0.095 nan 8.300 nan 0.000 0.492 281 I N 0.094 120.702 120.570 0.062 0.000 2.493 281 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 281 I C 1.838 177.888 176.117 -0.110 0.000 1.160 281 I CA 0.749 62.052 61.300 0.004 0.000 1.445 281 I CB -0.464 37.485 38.000 -0.085 0.000 1.086 281 I HN 0.169 nan 8.210 nan 0.000 0.433 282 N N 0.780 119.344 118.700 -0.226 0.000 2.166 282 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 282 N C 1.833 177.149 175.510 -0.323 0.000 1.019 282 N CA 1.243 54.132 53.050 -0.268 0.000 0.856 282 N CB -0.213 38.054 38.487 -0.365 0.000 0.993 282 N HN 0.491 nan 8.380 nan 0.000 0.426 283 Q N 0.401 119.930 119.800 -0.452 0.000 2.046 283 Q HA 0.024 4.364 4.340 -0.000 0.000 0.200 283 Q C 2.137 177.643 176.000 -0.824 0.000 0.975 283 Q CA 1.483 56.890 55.803 -0.660 0.000 0.836 283 Q CB -0.169 28.198 28.738 -0.617 0.000 0.896 283 Q HN 0.371 nan 8.270 nan 0.000 0.428 284 A N 0.839 123.415 122.820 -0.406 0.000 1.940 284 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 284 A C 2.045 179.635 177.584 0.011 0.000 1.176 284 A CA 1.347 53.297 52.037 -0.144 0.000 0.631 284 A CB -0.348 18.719 19.000 0.111 0.000 0.814 284 A HN 0.247 nan 8.150 nan 0.000 0.446 285 Q N -0.734 119.057 119.800 -0.016 0.000 2.123 285 Q HA -0.076 4.264 4.340 -0.000 0.000 0.199 285 Q C 2.204 178.284 176.000 0.133 0.000 0.966 285 Q CA 1.812 57.666 55.803 0.084 0.000 0.845 285 Q CB -1.088 27.658 28.738 0.013 0.000 0.907 285 Q HN 0.658 nan 8.270 nan 0.000 0.439 286 T N 0.850 115.409 114.554 0.008 0.000 2.684 286 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 286 T C 1.770 176.623 174.700 0.254 0.000 1.036 286 T CA 1.254 63.402 62.100 0.079 0.000 1.148 286 T CB -0.444 68.425 68.868 0.001 0.000 0.863 286 T HN 0.401 nan 8.240 nan 0.000 0.436 287 Y N -0.240 120.132 120.300 0.120 0.000 2.181 287 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 287 Y C 2.326 178.319 175.900 0.155 0.000 1.146 287 Y CA 0.577 58.760 58.100 0.137 0.000 1.164 287 Y CB -0.400 38.147 38.460 0.145 0.000 0.982 287 Y HN 0.158 nan 8.280 nan 0.000 0.515 288 F N 1.575 121.671 119.950 0.244 0.000 2.095 288 F HA -0.277 4.249 4.527 -0.000 0.000 0.298 288 F C 2.365 178.252 175.800 0.145 0.000 1.104 288 F CA 1.573 59.683 58.000 0.183 0.000 1.232 288 F CB -0.330 38.767 39.000 0.161 0.000 0.987 288 F HN -0.029 nan 8.300 nan 0.000 0.475 289 Q N 0.400 120.332 119.800 0.220 0.000 2.167 289 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 289 Q C 2.512 178.527 176.000 0.026 0.000 0.970 289 Q CA 1.549 57.419 55.803 0.111 0.000 0.855 289 Q CB -0.417 28.432 28.738 0.185 0.000 0.911 289 Q HN 0.547 nan 8.270 nan 0.000 0.438 290 I N 0.376 120.993 120.570 0.077 0.000 2.202 290 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 290 I C 2.271 178.407 176.117 0.031 0.000 1.091 290 I CA 1.012 62.365 61.300 0.087 0.000 1.368 290 I CB -0.354 37.738 38.000 0.153 0.000 1.058 290 I HN 0.062 nan 8.210 nan 0.000 0.410 291 A N 0.611 123.386 122.820 -0.074 0.000 1.933 291 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 291 A C 2.368 179.651 177.584 -0.501 0.000 1.175 291 A CA 1.870 53.688 52.037 -0.366 0.000 0.628 291 A CB -0.562 18.084 19.000 -0.591 0.000 0.814 291 A HN 0.351 nan 8.150 nan 0.000 0.444 292 K N -0.361 119.787 120.400 -0.421 0.000 2.074 292 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 292 K C 2.213 178.741 176.600 -0.120 0.000 1.048 292 K CA 1.906 58.019 56.287 -0.290 0.000 0.926 292 K CB -0.248 32.113 32.500 -0.231 0.000 0.713 292 K HN 0.658 nan 8.250 nan 0.000 0.444 293 Q N -0.659 119.117 119.800 -0.040 0.000 2.061 293 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 293 Q C 2.172 178.249 176.000 0.129 0.000 0.984 293 Q CA 1.633 57.469 55.803 0.055 0.000 0.846 293 Q CB -0.283 28.503 28.738 0.081 0.000 0.902 293 Q HN 0.556 nan 8.270 nan 0.000 0.421 294 G N 0.148 109.061 108.800 0.187 0.000 2.404 294 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 294 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 294 G C 1.520 176.641 174.900 0.370 0.000 1.174 294 G CA 0.851 46.230 45.100 0.465 0.000 0.780 294 G HN 0.217 nan 8.290 nan 0.000 0.537 295 V N 0.695 120.569 119.914 -0.068 0.000 2.324 295 V HA -0.297 3.822 4.120 -0.000 0.000 0.250 295 V C 2.928 179.028 176.094 0.010 0.000 1.060 295 V CA 2.379 64.601 62.300 -0.129 0.000 1.042 295 V CB -0.626 30.986 31.823 -0.352 0.000 0.650 295 V HN 0.452 nan 8.190 nan 0.000 0.450 296 Q N -0.762 119.038 119.800 0.000 0.000 2.079 296 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 296 Q C 2.267 178.324 176.000 0.095 0.000 0.974 296 Q CA 1.712 57.525 55.803 0.017 0.000 0.840 296 Q CB -0.306 28.535 28.738 0.172 0.000 0.898 296 Q HN 0.699 nan 8.270 nan 0.000 0.430 297 D N 0.512 121.016 120.400 0.173 0.000 2.117 297 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 297 D C 1.962 178.385 176.300 0.205 0.000 0.987 297 D CA 0.856 54.991 54.000 0.224 0.000 0.829 297 D CB 0.214 41.185 40.800 0.286 0.000 0.961 297 D HN 0.128 nan 8.370 nan 0.000 0.460 298 L N 0.060 121.352 121.223 0.115 0.000 2.005 298 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 298 L C 2.123 178.802 176.870 -0.318 0.000 1.072 298 L CA 1.643 56.359 54.840 -0.207 0.000 0.744 298 L CB -1.140 40.528 42.059 -0.652 0.000 0.895 298 L HN 0.058 nan 8.230 nan 0.000 0.433 299 Y N -2.266 118.021 120.300 -0.021 0.000 2.395 299 Y HA -0.107 4.442 4.550 -0.000 0.000 0.293 299 Y C 1.817 177.736 175.900 0.031 0.000 1.123 299 Y CA 1.525 59.594 58.100 -0.053 0.000 1.227 299 Y CB -0.185 38.236 38.460 -0.066 0.000 1.012 299 Y HN 0.223 nan 8.280 nan 0.000 0.552 300 Y N -2.002 118.456 120.300 0.263 0.000 2.472 300 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 300 Y C 2.299 178.268 175.900 0.115 0.000 1.154 300 Y CA 0.165 58.374 58.100 0.182 0.000 1.238 300 Y CB -0.295 38.263 38.460 0.164 0.000 1.287 300 Y HN -0.018 nan 8.280 nan 0.000 0.524 301 N N -0.031 118.821 118.700 0.254 0.000 2.171 301 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 301 N C 1.392 176.965 175.510 0.106 0.000 1.021 301 N CA 1.422 54.567 53.050 0.158 0.000 0.854 301 N CB -0.027 38.542 38.487 0.137 0.000 0.994 301 N HN 0.272 nan 8.380 nan 0.000 0.426 302 C N -0.145 119.209 119.300 0.090 0.000 2.541 302 C HA 0.222 4.681 4.460 -0.000 0.000 0.284 302 C C 2.580 177.578 174.990 0.012 0.000 1.341 302 C CA -0.098 58.944 59.018 0.040 0.000 1.732 302 C CB -0.876 26.885 27.740 0.036 0.000 2.126 302 C HN 0.425 nan 8.230 nan 0.000 0.505 303 L N 0.695 121.930 121.223 0.019 0.000 2.200 303 L HA 0.183 4.523 4.340 -0.000 0.000 0.200 303 L C 2.736 179.659 176.870 0.089 0.000 1.072 303 L CA 1.486 56.336 54.840 0.016 0.000 0.787 303 L CB -1.115 40.949 42.059 0.008 0.000 0.957 303 L HN 0.440 nan 8.230 nan 0.000 0.459 304 G N -0.647 108.251 108.800 0.162 0.000 2.509 304 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 304 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 304 G C 0.660 175.637 174.900 0.129 0.000 1.124 304 G CA 0.592 45.799 45.100 0.178 0.000 0.776 304 G HN 0.271 nan 8.290 nan 0.000 0.547 305 D N 0.041 120.510 120.400 0.116 0.000 2.501 305 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 305 D C 0.048 176.384 176.300 0.060 0.000 1.202 305 D CA -0.388 53.661 54.000 0.081 0.000 0.829 305 D CB 0.283 41.132 40.800 0.082 0.000 1.023 305 D HN 0.224 nan 8.370 nan 0.000 0.499 306 D N 2.346 122.787 120.400 0.068 0.000 2.487 306 D HA -0.044 4.596 4.640 -0.000 0.000 0.243 306 D C -1.096 175.228 176.300 0.041 0.000 1.154 306 D CA -1.089 52.948 54.000 0.062 0.000 0.876 306 D CB 1.868 42.732 40.800 0.107 0.000 1.161 306 D HN -0.011 nan 8.370 nan 0.000 0.478 307 P HA -0.187 nan 4.420 nan 0.000 0.218 307 P C 0.878 178.131 177.300 -0.079 0.000 1.146 307 P CA 1.330 64.417 63.100 -0.022 0.000 0.820 307 P CB 0.400 32.090 31.700 -0.017 0.000 0.778 308 E N -1.741 118.380 120.200 -0.131 0.000 2.364 308 E HA 0.080 4.430 4.350 -0.000 0.000 0.203 308 E C 0.832 177.084 176.600 -0.580 0.000 0.888 308 E CA 0.013 56.177 56.400 -0.393 0.000 0.989 308 E CB 0.215 29.569 29.700 -0.575 0.000 0.985 308 E HN 0.120 nan 8.360 nan 0.000 0.499 309 F N 0.322 120.273 119.950 0.001 0.000 2.668 309 F HA 0.286 4.813 4.527 -0.000 0.000 0.301 309 F C 1.827 177.672 175.800 0.074 0.000 1.106 309 F CA -0.226 57.804 58.000 0.050 0.000 1.289 309 F CB 0.693 39.725 39.000 0.054 0.000 1.006 309 F HN -0.031 nan 8.300 nan 0.000 0.535 310 S N 0.919 116.699 115.700 0.134 0.000 2.359 310 S HA -0.303 4.167 4.470 -0.000 0.000 0.222 310 S C 2.088 176.742 174.600 0.091 0.000 1.038 310 S CA 2.544 60.803 58.200 0.099 0.000 1.051 310 S CB -0.331 62.900 63.200 0.053 0.000 0.944 310 S HN 0.527 nan 8.310 nan 0.000 0.433 311 D N -0.975 119.473 120.400 0.080 0.000 2.104 311 D HA -0.184 4.455 4.640 -0.000 0.000 0.194 311 D C 1.865 178.218 176.300 0.088 0.000 0.994 311 D CA 1.693 55.734 54.000 0.068 0.000 0.830 311 D CB -0.495 40.339 40.800 0.057 0.000 0.959 311 D HN 0.597 nan 8.370 nan 0.000 0.452 312 Y N 1.314 121.640 120.300 0.043 0.000 2.070 312 Y HA -0.251 4.298 4.550 -0.000 0.000 0.280 312 Y C 2.020 177.904 175.900 -0.025 0.000 1.148 312 Y CA 2.161 60.286 58.100 0.042 0.000 1.125 312 Y CB -0.788 37.763 38.460 0.150 0.000 0.975 312 Y HN -0.005 nan 8.280 nan 0.000 0.492 313 N N 0.484 119.130 118.700 -0.089 0.000 2.137 313 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 313 N C 1.913 177.254 175.510 -0.282 0.000 1.017 313 N CA 1.771 54.667 53.050 -0.256 0.000 0.859 313 N CB -0.412 38.058 38.487 -0.028 0.000 1.002 313 N HN 0.483 nan 8.380 nan 0.000 0.428 314 R N -0.094 120.328 120.500 -0.130 0.000 2.092 314 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 314 R C 2.022 178.235 176.300 -0.144 0.000 1.119 314 R CA 1.267 57.316 56.100 -0.085 0.000 0.970 314 R CB -0.438 29.861 30.300 -0.002 0.000 0.864 314 R HN 0.196 nan 8.270 nan 0.000 0.440 315 T N 0.816 115.259 114.554 -0.184 0.000 2.746 315 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 315 T C 1.988 176.494 174.700 -0.323 0.000 1.039 315 T CA 1.284 63.274 62.100 -0.184 0.000 1.142 315 T CB -0.099 68.677 68.868 -0.153 0.000 0.866 315 T HN -0.008 nan 8.240 nan 0.000 0.444 316 V N 1.469 121.034 119.914 -0.582 0.000 2.307 316 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 316 V C 2.487 177.988 176.094 -0.988 0.000 1.045 316 V CA 1.649 63.432 62.300 -0.862 0.000 1.024 316 V CB -0.571 30.549 31.823 -1.173 0.000 0.651 316 V HN 0.482 nan 8.190 nan 0.000 0.449 317 M N -0.884 118.213 119.600 -0.838 0.000 2.159 317 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 317 M C 2.443 178.653 176.300 -0.150 0.000 1.063 317 M CA 1.728 56.594 55.300 -0.724 0.000 1.110 317 M CB -0.482 31.708 32.600 -0.684 0.000 1.374 317 M HN 0.172 nan 8.290 nan 0.000 0.411 318 R N 0.330 120.805 120.500 -0.041 0.000 2.081 318 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 318 R C 2.176 178.606 176.300 0.217 0.000 1.131 318 R CA 1.383 57.613 56.100 0.217 0.000 0.960 318 R CB -0.357 30.062 30.300 0.199 0.000 0.856 318 R HN 0.415 nan 8.270 nan 0.000 0.436 319 N N 0.296 119.018 118.700 0.037 0.000 2.058 319 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 319 N C 1.468 177.125 175.510 0.246 0.000 1.037 319 N CA 1.361 54.456 53.050 0.076 0.000 0.848 319 N CB -0.173 38.269 38.487 -0.075 0.000 1.021 319 N HN 0.237 nan 8.380 nan 0.000 0.422 320 W N 1.431 122.794 121.300 0.104 0.000 2.342 320 W HA -0.020 4.640 4.660 -0.000 0.000 0.297 320 W C 2.401 179.130 176.519 0.351 0.000 1.213 320 W CA 1.068 58.562 57.345 0.249 0.000 1.251 320 W CB -1.479 28.131 29.460 0.250 0.000 1.136 320 W HN 0.116 nan 8.180 nan 0.000 0.526 321 T N -0.320 114.540 114.554 0.511 0.000 2.746 321 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 321 T C 2.088 176.842 174.700 0.090 0.000 1.039 321 T CA 1.937 64.179 62.100 0.237 0.000 1.142 321 T CB -0.819 67.936 68.868 -0.189 0.000 0.866 321 T HN 0.259 nan 8.240 nan 0.000 0.444 322 G N 1.286 110.198 108.800 0.187 0.000 2.408 322 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 322 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 322 G C 1.482 176.448 174.900 0.110 0.000 1.150 322 G CA 0.881 46.132 45.100 0.251 0.000 0.776 322 G HN 0.470 nan 8.290 nan 0.000 0.542 323 K N -0.615 119.817 120.400 0.054 0.000 2.057 323 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 323 K C 2.001 178.342 176.600 -0.430 0.000 1.050 323 K CA 1.091 57.250 56.287 -0.214 0.000 0.935 323 K CB -0.257 32.081 32.500 -0.270 0.000 0.715 323 K HN 0.497 nan 8.250 nan 0.000 0.439 324 W N 0.423 121.770 121.300 0.078 0.000 3.077 324 W HA 0.093 4.752 4.660 -0.000 0.000 0.266 324 W C 1.563 178.083 176.519 0.002 0.000 1.300 324 W CA -0.584 56.776 57.345 0.025 0.000 1.586 324 W CB 0.153 29.622 29.460 0.015 0.000 1.103 324 W HN 0.124 nan 8.180 nan 0.000 0.652 325 L N 0.780 122.085 121.223 0.136 0.000 2.156 325 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 325 L C 2.216 179.110 176.870 0.039 0.000 1.095 325 L CA 1.984 56.849 54.840 0.043 0.000 0.770 325 L CB -0.682 41.402 42.059 0.041 0.000 0.914 325 L HN 0.034 nan 8.230 nan 0.000 0.439 326 E N -0.377 119.842 120.200 0.032 0.000 2.028 326 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 326 E C -0.545 176.064 176.600 0.014 0.000 0.988 326 E CA 1.393 57.800 56.400 0.011 0.000 0.799 326 E CB -0.718 28.970 29.700 -0.020 0.000 0.755 326 E HN 0.355 nan 8.360 nan 0.000 0.447 327 P HA -0.087 nan 4.420 nan 0.000 0.218 327 P C 1.042 178.402 177.300 0.100 0.000 1.149 327 P CA 1.448 64.577 63.100 0.049 0.000 0.817 327 P CB 0.023 31.775 31.700 0.088 0.000 0.785 328 T N -0.591 114.057 114.554 0.157 0.000 2.737 328 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 328 T C 1.756 176.495 174.700 0.065 0.000 1.038 328 T CA 0.986 63.197 62.100 0.185 0.000 1.144 328 T CB -0.837 68.116 68.868 0.142 0.000 0.866 328 T HN 0.060 nan 8.240 nan 0.000 0.434 329 I N 1.317 121.898 120.570 0.019 0.000 2.208 329 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 329 I C 2.864 178.989 176.117 0.014 0.000 1.097 329 I CA 1.155 62.453 61.300 -0.005 0.000 1.363 329 I CB -0.424 37.571 38.000 -0.010 0.000 1.051 329 I HN 0.202 nan 8.210 nan 0.000 0.413 330 A N 0.620 123.451 122.820 0.018 0.000 1.902 330 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 330 A C 2.541 180.138 177.584 0.022 0.000 1.181 330 A CA 1.847 53.893 52.037 0.014 0.000 0.623 330 A CB -0.813 18.188 19.000 0.001 0.000 0.818 330 A HN 0.445 nan 8.150 nan 0.000 0.443 331 A N -0.296 122.524 122.820 -0.000 0.000 1.902 331 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 331 A C 2.189 179.845 177.584 0.119 0.000 1.181 331 A CA 1.559 53.538 52.037 -0.096 0.000 0.623 331 A CB -0.604 18.166 19.000 -0.385 0.000 0.818 331 A HN 0.474 nan 8.150 nan 0.000 0.443 332 L N -1.114 120.230 121.223 0.203 0.000 2.056 332 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 332 L C 2.814 179.784 176.870 0.166 0.000 1.078 332 L CA 1.638 56.629 54.840 0.252 0.000 0.749 332 L CB -0.459 41.616 42.059 0.027 0.000 0.901 332 L HN 0.468 nan 8.230 nan 0.000 0.433 333 R N 0.292 120.844 120.500 0.086 0.000 2.083 333 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 333 R C 1.780 178.134 176.300 0.089 0.000 1.137 333 R CA 2.202 58.337 56.100 0.060 0.000 0.951 333 R CB -0.229 30.088 30.300 0.029 0.000 0.851 333 R HN 0.317 nan 8.270 nan 0.000 0.434 334 D N -0.159 120.303 120.400 0.104 0.000 2.117 334 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 334 D C 1.521 177.878 176.300 0.095 0.000 0.982 334 D CA 0.979 55.029 54.000 0.084 0.000 0.828 334 D CB -0.388 40.458 40.800 0.077 0.000 0.967 334 D HN 0.200 nan 8.370 nan 0.000 0.464 335 F N 0.928 120.907 119.950 0.047 0.000 2.250 335 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 335 F C 2.043 177.813 175.800 -0.049 0.000 1.077 335 F CA 0.887 58.867 58.000 -0.033 0.000 1.348 335 F CB -0.062 39.022 39.000 0.140 0.000 1.040 335 F HN -0.143 nan 8.300 nan 0.000 0.509 336 M N 0.022 119.711 119.600 0.148 0.000 2.267 336 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 336 M C 2.509 178.862 176.300 0.089 0.000 1.063 336 M CA 1.276 56.723 55.300 0.245 0.000 1.090 336 M CB -2.243 30.473 32.600 0.194 0.000 1.392 336 M HN 0.273 nan 8.290 nan 0.000 0.422 337 G N -0.082 108.680 108.800 -0.064 0.000 2.470 337 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 337 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 337 G C 1.510 176.283 174.900 -0.212 0.000 1.121 337 G CA 0.403 45.448 45.100 -0.093 0.000 0.766 337 G HN 0.417 nan 8.290 nan 0.000 0.553 338 L N -0.431 120.479 121.223 -0.520 0.000 2.291 338 L HA 0.269 4.609 4.340 -0.000 0.000 0.214 338 L C 2.258 178.907 176.870 -0.368 0.000 1.120 338 L CA 1.016 55.434 54.840 -0.703 0.000 0.799 338 L CB -0.461 40.735 42.059 -1.438 0.000 0.925 338 L HN 0.239 nan 8.230 nan 0.000 0.446 339 F N -0.532 119.370 119.950 -0.081 0.000 2.293 339 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 339 F C 2.415 178.254 175.800 0.064 0.000 1.086 339 F CA 0.928 58.975 58.000 0.078 0.000 1.375 339 F CB -0.616 38.444 39.000 0.100 0.000 1.045 339 F HN 0.184 nan 8.300 nan 0.000 0.516 340 A N -0.281 122.644 122.820 0.174 0.000 2.119 340 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 340 A C 2.132 179.792 177.584 0.125 0.000 1.153 340 A CA 0.996 53.109 52.037 0.128 0.000 0.692 340 A CB -0.305 18.742 19.000 0.078 0.000 0.799 340 A HN 0.118 nan 8.150 nan 0.000 0.458 341 K N -0.276 120.200 120.400 0.126 0.000 2.305 341 K HA 0.164 4.484 4.320 -0.000 0.000 0.199 341 K C 0.457 177.289 176.600 0.386 0.000 1.047 341 K CA 0.057 56.459 56.287 0.192 0.000 0.976 341 K CB -0.385 32.168 32.500 0.089 0.000 0.765 341 K HN 0.455 nan 8.250 nan 0.000 0.474 342 L N 2.391 123.821 121.223 0.345 0.000 2.473 342 L HA 0.066 4.406 4.340 -0.000 0.000 0.268 342 L C -1.978 175.029 176.870 0.228 0.000 1.215 342 L CA -1.733 53.253 54.840 0.243 0.000 0.823 342 L CB -0.334 41.793 42.059 0.113 0.000 1.099 342 L HN -0.132 nan 8.230 nan 0.000 0.483 343 P HA 0.062 nan 4.420 nan 0.000 0.268 343 P C -0.738 176.655 177.300 0.155 0.000 1.205 343 P CA -0.256 62.970 63.100 0.210 0.000 0.771 343 P CB 0.626 32.485 31.700 0.265 0.000 0.858 344 A N 2.821 125.711 122.820 0.116 0.000 2.561 344 A HA 0.379 4.699 4.320 -0.000 0.000 0.234 344 A C 1.578 179.196 177.584 0.057 0.000 1.055 344 A CA 0.828 52.914 52.037 0.081 0.000 0.756 344 A CB -1.288 17.750 19.000 0.063 0.000 0.986 344 A HN 0.906 nan 8.150 nan 0.000 0.505 345 G N 1.436 110.257 108.800 0.035 0.000 2.179 345 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 345 G C 0.961 175.846 174.900 -0.025 0.000 0.977 345 G CA 1.166 46.266 45.100 0.001 0.000 0.641 345 G HN 1.106 nan 8.290 nan 0.000 0.533 346 T N -0.748 113.810 114.554 0.005 0.000 2.737 346 T HA 0.243 4.593 4.350 -0.000 0.000 0.265 346 T C 1.156 175.816 174.700 -0.067 0.000 1.038 346 T CA 2.274 64.350 62.100 -0.040 0.000 1.144 346 T CB 0.002 68.922 68.868 0.087 0.000 0.866 346 T HN 0.914 nan 8.240 nan 0.000 0.434 347 T N 0.714 115.259 114.554 -0.015 0.000 2.769 347 T HA 0.490 4.840 4.350 -0.000 0.000 0.306 347 T C -2.326 172.353 174.700 -0.036 0.000 1.400 347 T CA -0.906 61.170 62.100 -0.040 0.000 1.007 347 T CB 1.869 70.721 68.868 -0.027 0.000 1.392 347 T HN 0.296 nan 8.240 nan 0.000 0.500 348 D N 0.427 120.786 120.400 -0.067 0.000 2.533 348 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 348 D C 0.926 177.165 176.300 -0.101 0.000 1.056 348 D CA -0.841 53.120 54.000 -0.064 0.000 1.054 348 D CB 1.058 41.834 40.800 -0.041 0.000 1.400 348 D HN 0.540 nan 8.370 nan 0.000 0.533 349 K N -0.446 119.907 120.400 -0.079 0.000 2.113 349 K HA -0.241 4.078 4.320 -0.000 0.000 0.208 349 K C 1.567 178.131 176.600 -0.060 0.000 1.047 349 K CA 1.586 57.823 56.287 -0.084 0.000 0.928 349 K CB 0.078 32.551 32.500 -0.044 0.000 0.716 349 K HN 0.556 nan 8.250 nan 0.000 0.446 350 E N 0.353 120.532 120.200 -0.035 0.000 2.072 350 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 350 E C 1.705 178.301 176.600 -0.007 0.000 0.985 350 E CA 1.133 57.528 56.400 -0.008 0.000 0.801 350 E CB 0.144 29.840 29.700 -0.006 0.000 0.750 350 E HN 0.370 nan 8.360 nan 0.000 0.452 351 E N 0.302 120.480 120.200 -0.036 0.000 2.077 351 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 351 E C 2.241 178.821 176.600 -0.033 0.000 0.989 351 E CA 1.043 57.422 56.400 -0.035 0.000 0.800 351 E CB -0.085 29.577 29.700 -0.063 0.000 0.746 351 E HN 0.370 nan 8.360 nan 0.000 0.452 352 I N 1.027 121.530 120.570 -0.112 0.000 2.226 352 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 352 I C 2.428 178.549 176.117 0.006 0.000 1.100 352 I CA 1.125 62.334 61.300 -0.151 0.000 1.374 352 I CB -0.390 37.323 38.000 -0.478 0.000 1.057 352 I HN 0.084 nan 8.210 nan 0.000 0.413 353 T N 0.779 115.336 114.554 0.006 0.000 2.737 353 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 353 T C 2.113 176.934 174.700 0.202 0.000 1.038 353 T CA 1.420 63.564 62.100 0.074 0.000 1.144 353 T CB -0.354 68.577 68.868 0.105 0.000 0.866 353 T HN 0.462 nan 8.240 nan 0.000 0.434 354 A N 1.980 124.912 122.820 0.187 0.000 1.940 354 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 354 A C 2.589 180.301 177.584 0.214 0.000 1.176 354 A CA 2.276 54.440 52.037 0.212 0.000 0.631 354 A CB -0.936 18.126 19.000 0.104 0.000 0.814 354 A HN 0.612 nan 8.150 nan 0.000 0.446 355 S N -0.758 115.049 115.700 0.178 0.000 2.402 355 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 355 S C 1.799 176.595 174.600 0.327 0.000 1.021 355 S CA 1.228 59.550 58.200 0.204 0.000 0.974 355 S CB -0.380 62.916 63.200 0.159 0.000 0.800 355 S HN 0.230 nan 8.310 nan 0.000 0.484 356 L N 0.591 121.998 121.223 0.305 0.000 2.056 356 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 356 L C 2.373 179.299 176.870 0.093 0.000 1.078 356 L CA 1.708 56.638 54.840 0.150 0.000 0.749 356 L CB -1.748 40.234 42.059 -0.127 0.000 0.901 356 L HN 0.370 nan 8.230 nan 0.000 0.433 357 Y N -0.124 120.252 120.300 0.127 0.000 2.274 357 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 357 Y C 2.768 178.748 175.900 0.134 0.000 1.145 357 Y CA 0.988 59.159 58.100 0.117 0.000 1.203 357 Y CB -0.067 38.446 38.460 0.087 0.000 0.984 357 Y HN 0.153 nan 8.280 nan 0.000 0.533 358 R N -0.748 119.920 120.500 0.281 0.000 2.081 358 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 358 R C 2.154 178.583 176.300 0.215 0.000 1.131 358 R CA 1.568 57.793 56.100 0.209 0.000 0.960 358 R CB -0.707 29.683 30.300 0.150 0.000 0.856 358 R HN 0.195 nan 8.270 nan 0.000 0.436 359 V N 0.565 120.612 119.914 0.222 0.000 2.295 359 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 359 V C 2.363 178.618 176.094 0.268 0.000 1.049 359 V CA 1.550 63.981 62.300 0.219 0.000 1.024 359 V CB -0.256 31.704 31.823 0.228 0.000 0.648 359 V HN 0.118 nan 8.190 nan 0.000 0.447 360 V N 0.114 120.177 119.914 0.248 0.000 2.358 360 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 360 V C 2.246 178.595 176.094 0.424 0.000 1.047 360 V CA 2.077 64.575 62.300 0.330 0.000 1.035 360 V CB -0.686 31.268 31.823 0.219 0.000 0.658 360 V HN 0.550 nan 8.190 nan 0.000 0.452 361 D N 0.014 120.615 120.400 0.334 0.000 2.117 361 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 361 D C 1.914 178.365 176.300 0.251 0.000 0.982 361 D CA 1.254 55.417 54.000 0.273 0.000 0.828 361 D CB -0.313 40.619 40.800 0.219 0.000 0.967 361 D HN 0.400 nan 8.370 nan 0.000 0.464 362 D N -0.381 120.183 120.400 0.274 0.000 2.144 362 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 362 D C 1.837 178.357 176.300 0.367 0.000 0.984 362 D CA 0.489 54.651 54.000 0.270 0.000 0.834 362 D CB -0.398 40.565 40.800 0.273 0.000 0.955 362 D HN 0.322 nan 8.370 nan 0.000 0.465 363 W N 1.647 123.115 121.300 0.280 0.000 2.355 363 W HA -0.070 4.590 4.660 -0.000 0.000 0.309 363 W C 2.045 178.773 176.519 0.349 0.000 1.206 363 W CA 0.995 58.570 57.345 0.383 0.000 1.284 363 W CB -0.510 29.088 29.460 0.230 0.000 1.145 363 W HN -0.136 nan 8.180 nan 0.000 0.502 364 I N 0.659 121.261 120.570 0.054 0.000 2.226 364 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 364 I C 2.304 178.341 176.117 -0.134 0.000 1.100 364 I CA 1.945 63.131 61.300 -0.189 0.000 1.374 364 I CB -0.577 37.454 38.000 0.051 0.000 1.057 364 I HN 0.079 nan 8.210 nan 0.000 0.413 365 E N 0.660 120.852 120.200 -0.013 0.000 2.028 365 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 365 E C 1.638 178.177 176.600 -0.101 0.000 0.988 365 E CA 1.380 57.761 56.400 -0.032 0.000 0.799 365 E CB -0.095 29.619 29.700 0.024 0.000 0.755 365 E HN 0.436 nan 8.360 nan 0.000 0.447 366 D N -1.104 119.234 120.400 -0.104 0.000 2.277 366 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 366 D C 0.930 176.871 176.300 -0.598 0.000 0.962 366 D CA 1.144 54.934 54.000 -0.350 0.000 0.865 366 D CB 0.181 40.712 40.800 -0.448 0.000 0.939 366 D HN 0.286 nan 8.370 nan 0.000 0.510 367 Y N -0.584 119.618 120.300 -0.164 0.000 3.116 367 Y HA 0.392 4.942 4.550 -0.000 0.000 0.220 367 Y C 2.167 177.831 175.900 -0.393 0.000 0.965 367 Y CA -0.035 57.958 58.100 -0.178 0.000 1.476 367 Y CB -0.784 37.670 38.460 -0.009 0.000 1.493 367 Y HN -0.147 nan 8.280 nan 0.000 0.423 368 A N 1.067 123.583 122.820 -0.507 0.000 1.884 368 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 368 A C 2.318 179.802 177.584 -0.168 0.000 1.197 368 A CA 3.197 54.966 52.037 -0.446 0.000 0.637 368 A CB -1.392 17.055 19.000 -0.922 0.000 0.827 368 A HN 0.546 nan 8.150 nan 0.000 0.450 369 S N -0.571 115.007 115.700 -0.202 0.000 2.419 369 S HA -0.171 4.298 4.470 -0.000 0.000 0.233 369 S C 1.763 176.269 174.600 -0.158 0.000 1.016 369 S CA 1.117 59.240 58.200 -0.128 0.000 0.974 369 S CB -0.441 62.693 63.200 -0.110 0.000 0.786 369 S HN 0.530 nan 8.310 nan 0.000 0.492 370 R N 1.674 121.990 120.500 -0.306 0.000 2.237 370 R HA 0.149 4.489 4.340 -0.000 0.000 0.219 370 R C 1.839 177.993 176.300 -0.242 0.000 1.080 370 R CA 1.131 56.975 56.100 -0.426 0.000 0.995 370 R CB -0.925 28.694 30.300 -1.135 0.000 0.875 370 R HN 0.860 nan 8.270 nan 0.000 0.462 371 I N -3.033 117.477 120.570 -0.100 0.000 4.102 371 I HA 0.255 4.425 4.170 -0.000 0.000 0.325 371 I C -0.964 175.194 176.117 0.068 0.000 1.471 371 I CA -0.289 61.036 61.300 0.042 0.000 1.133 371 I CB 0.512 38.607 38.000 0.158 0.000 1.184 371 I HN -0.227 nan 8.210 nan 0.000 0.451 372 D N 1.605 122.025 120.400 0.035 0.000 2.870 372 D HA -0.263 4.377 4.640 -0.000 0.000 0.228 372 D C -0.207 176.136 176.300 0.072 0.000 1.147 372 D CA 0.810 54.830 54.000 0.033 0.000 0.757 372 D CB -1.602 39.207 40.800 0.015 0.000 1.091 372 D HN 0.521 nan 8.370 nan 0.000 0.429 373 F N 1.740 121.686 119.950 -0.006 0.000 2.472 373 F HA 0.166 4.693 4.527 -0.000 0.000 0.364 373 F C 0.831 176.645 175.800 0.024 0.000 1.090 373 F CA -0.364 57.657 58.000 0.037 0.000 1.188 373 F CB 0.611 39.658 39.000 0.079 0.000 1.105 373 F HN -0.331 nan 8.300 nan 0.000 0.536 374 K N 6.876 126.943 120.400 -0.555 0.000 2.111 374 K HA 0.306 4.626 4.320 -0.000 0.000 0.249 374 K C -0.199 176.196 176.600 -0.342 0.000 1.157 374 K CA -0.059 56.024 56.287 -0.341 0.000 1.048 374 K CB -0.055 32.290 32.500 -0.258 0.000 1.498 374 K HN 0.608 nan 8.250 nan 0.000 0.344 375 A N 2.197 125.003 122.820 -0.024 0.000 2.328 375 A HA 0.128 4.448 4.320 -0.000 0.000 0.284 375 A C -0.119 177.577 177.584 0.188 0.000 1.160 375 A CA -0.484 51.705 52.037 0.254 0.000 0.818 375 A CB 0.326 19.669 19.000 0.571 0.000 1.087 375 A HN 0.485 nan 8.150 nan 0.000 0.504 376 D N 2.593 123.107 120.400 0.191 0.000 2.467 376 D HA 0.146 4.786 4.640 -0.000 0.000 0.220 376 D C 1.469 177.889 176.300 0.199 0.000 1.103 376 D CA -0.437 53.655 54.000 0.153 0.000 0.886 376 D CB 0.611 41.473 40.800 0.104 0.000 1.025 376 D HN 0.666 nan 8.370 nan 0.000 0.514 377 R N 3.097 123.738 120.500 0.234 0.000 2.103 377 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 377 R C 1.061 177.510 176.300 0.248 0.000 1.142 377 R CA 1.713 57.979 56.100 0.277 0.000 0.960 377 R CB -0.501 30.016 30.300 0.361 0.000 0.858 377 R HN 0.330 nan 8.270 nan 0.000 0.439 378 D N 0.556 121.128 120.400 0.287 0.000 2.183 378 D HA -0.188 4.452 4.640 -0.000 0.000 0.203 378 D C 1.798 178.170 176.300 0.119 0.000 0.969 378 D CA 0.867 55.028 54.000 0.269 0.000 0.842 378 D CB -0.300 40.655 40.800 0.258 0.000 0.957 378 D HN 0.473 nan 8.370 nan 0.000 0.484 379 Q N 0.260 120.124 119.800 0.107 0.000 2.119 379 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 379 Q C 2.577 178.606 176.000 0.048 0.000 0.972 379 Q CA 0.779 56.626 55.803 0.073 0.000 0.847 379 Q CB 0.077 28.863 28.738 0.080 0.000 0.903 379 Q HN 0.389 nan 8.270 nan 0.000 0.433 380 I N -0.369 120.234 120.570 0.055 0.000 2.202 380 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 380 I C 2.152 178.229 176.117 -0.067 0.000 1.091 380 I CA 0.746 62.056 61.300 0.016 0.000 1.368 380 I CB -0.213 37.816 38.000 0.047 0.000 1.058 380 I HN 0.023 nan 8.210 nan 0.000 0.410 381 V N 1.010 120.836 119.914 -0.147 0.000 2.343 381 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 381 V C 2.411 178.417 176.094 -0.146 0.000 1.051 381 V CA 1.810 63.948 62.300 -0.270 0.000 1.036 381 V CB -0.704 30.713 31.823 -0.676 0.000 0.654 381 V HN 0.380 nan 8.190 nan 0.000 0.451 382 K N 0.220 120.579 120.400 -0.067 0.000 2.097 382 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 382 K C 2.298 178.885 176.600 -0.021 0.000 1.049 382 K CA 1.397 57.671 56.287 -0.022 0.000 0.933 382 K CB -0.388 32.123 32.500 0.017 0.000 0.717 382 K HN 0.480 nan 8.250 nan 0.000 0.442 383 A N 0.950 123.758 122.820 -0.019 0.000 1.933 383 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 383 A C 2.333 179.902 177.584 -0.024 0.000 1.175 383 A CA 1.310 53.340 52.037 -0.012 0.000 0.628 383 A CB -0.488 18.511 19.000 -0.002 0.000 0.814 383 A HN 0.064 nan 8.150 nan 0.000 0.444 384 V N 0.118 120.001 119.914 -0.052 0.000 2.323 384 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 384 V C 2.455 178.521 176.094 -0.046 0.000 1.041 384 V CA 1.678 63.941 62.300 -0.062 0.000 1.025 384 V CB -0.760 30.988 31.823 -0.126 0.000 0.656 384 V HN 0.574 nan 8.190 nan 0.000 0.451 385 L N 0.496 121.685 121.223 -0.058 0.000 2.263 385 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 385 L C 2.592 179.456 176.870 -0.009 0.000 1.111 385 L CA 1.236 56.054 54.840 -0.037 0.000 0.773 385 L CB -0.801 41.235 42.059 -0.038 0.000 0.906 385 L HN 0.396 nan 8.230 nan 0.000 0.439 386 A N 0.289 123.106 122.820 -0.006 0.000 2.070 386 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 386 A C 2.283 179.874 177.584 0.012 0.000 1.159 386 A CA 1.503 53.542 52.037 0.004 0.000 0.656 386 A CB -0.803 18.199 19.000 0.004 0.000 0.800 386 A HN 0.456 nan 8.150 nan 0.000 0.453 387 G N -1.104 107.706 108.800 0.018 0.000 2.813 387 G HA2 0.240 4.200 3.960 -0.000 0.000 0.209 387 G HA3 0.240 4.200 3.960 -0.000 0.000 0.209 387 G C 0.536 175.463 174.900 0.045 0.000 1.150 387 G CA -0.286 44.833 45.100 0.031 0.000 0.785 387 G HN 0.411 nan 8.290 nan 0.000 0.535 388 L N 1.476 122.725 121.223 0.044 0.000 2.418 388 L HA 0.191 4.531 4.340 -0.000 0.000 0.274 388 L C 0.496 177.393 176.870 0.044 0.000 1.135 388 L CA 0.009 54.884 54.840 0.057 0.000 0.870 388 L CB 0.769 42.846 42.059 0.029 0.000 1.154 388 L HN 0.142 nan 8.230 nan 0.000 0.462 389 K N 0.000 120.432 120.400 0.054 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.312 56.287 0.041 0.000 0.838 389 K CB 0.000 32.522 32.500 0.037 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543