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 2iwf_1_A DATA FIRST_RESID 8 DATA SEQUENCE ADGSVAPGKL DDYYGFWSSG QTGEMRILGI PSMRELMRVP VFNRCSATGW DATA SEQUENCE GQTNESIRIH QRTMTEKTKK QLAANGKKIH DNGDLHHVHM SFTDGKYDGR DATA SEQUENCE YLFMNDKANT RVARVRCDVM KTDAILEIPN AKGIHGMRPQ KWPRSNYVFC DATA SEQUENCE NGEDEAPLVN DGSTMTDVAT YVNIFTAVDA DKWEVAWQVK VSGNLDNCDA DATA SEQUENCE DYEGKWAFST SYNSEMGMTL EEMTKSEMDH VVVFNIAEIE KAIKAGQYEE DATA SEQUENCE INGVKVVDGR KEAKSLFTRY IPIANNPHGC NMAPDRKHLC VAGKLSPTVT DATA SEQUENCE VLDVTKFDAL FYDNAEPRSA VVAEPELGLG PLHTAFDGRG NAYTSLFLDS DATA SEQUENCE QVVKWNIDEA IRAYAGEKIN PIKDKLDVQY QPGHLKTVMG ETLDAANDWL DATA SEQUENCE VCLCKFSKDR FLNVGPLKPE NDQLIDISGD KMVLVHDGPT FAEPHDAIAV DATA SEQUENCE SPSILPNIRS VWDRNDPLWA ETRKQAEADE VDIDEWTEAV IRDGNKVRVY DATA SEQUENCE MTSVAPSFSQ PSFTVKEGDE VTVIVTNLDE IDDLTHGFTM GNHGVAMEVG DATA SEQUENCE PQQTSSVTFV AANPGVYWYY CQWFCHALHM EMRGRMFVEP 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.728 177.584 0.240 0.000 1.274 8 A CA 0.000 52.094 52.037 0.096 0.000 0.836 8 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 9 D N 1.793 122.288 120.400 0.159 0.000 3.609 9 D HA -0.417 4.172 4.640 -0.085 0.000 0.548 9 D C 1.646 178.044 176.300 0.163 0.000 1.197 9 D CA 4.420 58.503 54.000 0.138 0.000 1.532 9 D CB -0.238 40.620 40.800 0.096 0.000 0.415 9 D HN 2.225 nan 8.370 nan 0.000 0.646 10 G N -0.818 108.102 108.800 0.200 0.000 2.284 10 G HA2 -0.273 3.636 3.960 -0.085 0.000 0.230 10 G HA3 -0.273 3.636 3.960 -0.085 0.000 0.230 10 G C 0.425 175.285 174.900 -0.067 0.000 1.021 10 G CA 0.913 46.034 45.100 0.034 0.000 0.619 10 G HN 0.660 nan 8.290 nan 0.000 0.510 11 S N -0.184 115.502 115.700 -0.023 0.000 2.580 11 S HA 0.552 4.971 4.470 -0.085 0.000 0.274 11 S C 0.223 174.792 174.600 -0.051 0.000 1.329 11 S CA -0.042 58.123 58.200 -0.057 0.000 1.036 11 S CB 1.784 64.967 63.200 -0.029 0.000 0.919 11 S HN 0.801 nan 8.310 nan 0.000 0.515 12 V N 3.370 123.237 119.914 -0.078 0.000 2.376 12 V HA 0.522 4.592 4.120 -0.085 0.000 0.287 12 V C 0.439 176.494 176.094 -0.065 0.000 1.015 12 V CA -0.929 61.327 62.300 -0.074 0.000 0.834 12 V CB 0.893 32.652 31.823 -0.106 0.000 1.001 12 V HN 1.015 nan 8.190 nan 0.000 0.428 13 A N 7.194 129.986 122.820 -0.048 0.000 2.466 13 A HA 0.531 4.800 4.320 -0.085 0.000 0.238 13 A C -2.260 175.295 177.584 -0.048 0.000 1.074 13 A CA -0.943 51.070 52.037 -0.041 0.000 0.774 13 A CB -0.349 18.632 19.000 -0.030 0.000 1.015 13 A HN 0.672 nan 8.150 nan 0.000 0.498 14 P HA 0.197 nan 4.420 nan 0.000 0.258 14 P C 0.900 178.175 177.300 -0.042 0.000 1.172 14 P CA 2.143 65.216 63.100 -0.044 0.000 0.762 14 P CB 0.260 31.938 31.700 -0.038 0.000 0.764 15 G N 1.460 110.231 108.800 -0.047 0.000 2.157 15 G HA2 -0.234 3.675 3.960 -0.085 0.000 0.248 15 G HA3 -0.234 3.675 3.960 -0.085 0.000 0.248 15 G C 0.089 174.960 174.900 -0.048 0.000 0.979 15 G CA -0.091 44.982 45.100 -0.045 0.000 0.650 15 G HN 0.505 nan 8.290 nan 0.000 0.529 16 K N -0.327 120.040 120.400 -0.055 0.000 2.208 16 K HA 0.842 5.111 4.320 -0.085 0.000 0.247 16 K C 0.457 177.008 176.600 -0.081 0.000 0.953 16 K CA -0.611 55.640 56.287 -0.061 0.000 0.837 16 K CB 1.388 33.856 32.500 -0.054 0.000 1.131 16 K HN 0.178 nan 8.250 nan 0.000 0.431 17 L N 1.275 122.442 121.223 -0.094 0.000 2.344 17 L HA 0.388 4.677 4.340 -0.085 0.000 0.272 17 L C 0.119 176.901 176.870 -0.147 0.000 1.035 17 L CA -0.934 53.829 54.840 -0.128 0.000 0.807 17 L CB 1.125 43.102 42.059 -0.138 0.000 1.237 17 L HN 0.504 nan 8.230 nan 0.000 0.442 18 D N 0.870 121.157 120.400 -0.188 0.000 2.399 18 D HA -0.035 4.554 4.640 -0.085 0.000 0.241 18 D C 0.101 176.261 176.300 -0.232 0.000 1.133 18 D CA 0.071 53.952 54.000 -0.199 0.000 0.890 18 D CB 1.427 42.084 40.800 -0.238 0.000 1.201 18 D HN 0.521 nan 8.370 nan 0.000 0.432 19 D N 0.546 120.817 120.400 -0.214 0.000 2.277 19 D HA -0.051 4.538 4.640 -0.085 0.000 0.208 19 D C -0.096 175.800 176.300 -0.672 0.000 0.962 19 D CA 1.076 54.826 54.000 -0.417 0.000 0.865 19 D CB 0.366 40.919 40.800 -0.410 0.000 0.939 19 D HN 0.411 nan 8.370 nan 0.000 0.510 20 Y N -1.394 118.843 120.300 -0.105 0.000 2.562 20 Y HA 0.313 4.812 4.550 -0.086 0.000 0.345 20 Y C -0.652 175.122 175.900 -0.210 0.000 1.045 20 Y CA -1.280 56.777 58.100 -0.071 0.000 1.028 20 Y CB 0.760 39.245 38.460 0.041 0.000 1.297 20 Y HN -0.251 nan 8.280 nan 0.000 0.463 21 Y N 0.995 121.314 120.300 0.031 0.000 2.436 21 Y HA 0.433 4.934 4.550 -0.081 0.000 0.336 21 Y C 0.901 176.613 175.900 -0.313 0.000 1.049 21 Y CA -0.142 57.807 58.100 -0.251 0.000 1.294 21 Y CB 0.756 39.009 38.460 -0.345 0.000 1.179 21 Y HN 0.723 nan 8.280 nan 0.000 0.520 22 G N 3.830 112.497 108.800 -0.222 0.000 2.332 22 G HA2 0.537 4.446 3.960 -0.085 0.000 0.310 22 G HA3 0.537 4.446 3.960 -0.085 0.000 0.310 22 G C -1.435 173.314 174.900 -0.251 0.000 1.123 22 G CA -0.487 44.593 45.100 -0.033 0.000 0.873 22 G HN 0.497 nan 8.290 nan 0.000 0.460 23 F N 1.623 121.752 119.950 0.298 0.000 2.445 23 F HA 0.388 4.865 4.527 -0.083 0.000 0.348 23 F C -0.001 175.938 175.800 0.232 0.000 1.125 23 F CA -0.970 57.145 58.000 0.192 0.000 0.983 23 F CB 1.632 40.630 39.000 -0.003 0.000 1.198 23 F HN 0.339 nan 8.300 nan 0.000 0.436 24 W N 3.152 124.503 121.300 0.086 0.000 2.551 24 W HA 0.393 5.001 4.660 -0.087 0.000 0.330 24 W C 0.148 176.688 176.519 0.034 0.000 1.063 24 W CA -0.852 56.515 57.345 0.035 0.000 1.222 24 W CB 2.426 31.899 29.460 0.022 0.000 1.349 24 W HN 0.516 nan 8.180 nan 0.000 0.536 25 S N 0.675 116.393 115.700 0.031 0.000 2.624 25 S HA 0.227 4.646 4.470 -0.085 0.000 0.263 25 S C 0.603 175.316 174.600 0.189 0.000 1.287 25 S CA 0.009 58.251 58.200 0.069 0.000 0.990 25 S CB 1.596 64.776 63.200 -0.033 0.000 0.950 25 S HN 0.455 nan 8.310 nan 0.000 0.561 26 S N -1.248 114.559 115.700 0.179 0.000 2.817 26 S HA 0.529 4.948 4.470 -0.085 0.000 0.262 26 S C 1.216 175.923 174.600 0.179 0.000 1.051 26 S CA 0.262 58.585 58.200 0.206 0.000 1.185 26 S CB -0.698 62.630 63.200 0.213 0.000 1.152 26 S HN 2.026 nan 8.310 nan 0.000 0.653 27 G N 3.596 112.498 108.800 0.169 0.000 2.561 27 G HA2 -0.438 3.472 3.960 -0.085 0.000 0.289 27 G HA3 -0.438 3.472 3.960 -0.085 0.000 0.289 27 G C 0.904 175.894 174.900 0.149 0.000 1.169 27 G CA 0.622 45.798 45.100 0.127 0.000 0.980 27 G HN 0.748 nan 8.290 nan 0.000 0.550 28 Q N 0.283 120.165 119.800 0.136 0.000 2.437 28 Q HA -0.022 4.268 4.340 -0.085 0.000 0.210 28 Q C 2.246 178.344 176.000 0.163 0.000 0.972 28 Q CA 2.318 58.202 55.803 0.136 0.000 0.903 28 Q CB -0.783 28.016 28.738 0.101 0.000 0.967 28 Q HN 0.643 nan 8.270 nan 0.000 0.486 29 T N 0.814 115.474 114.554 0.176 0.000 2.788 29 T HA 0.008 4.307 4.350 -0.085 0.000 0.268 29 T C 1.335 176.183 174.700 0.246 0.000 1.044 29 T CA 2.051 64.301 62.100 0.250 0.000 1.139 29 T CB -0.477 68.576 68.868 0.310 0.000 0.867 29 T HN 0.719 nan 8.240 nan 0.000 0.454 30 G N 1.949 110.898 108.800 0.248 0.000 2.157 30 G HA2 -0.227 3.683 3.960 -0.085 0.000 0.248 30 G HA3 -0.227 3.683 3.960 -0.085 0.000 0.248 30 G C -0.049 174.997 174.900 0.243 0.000 0.979 30 G CA 0.380 45.671 45.100 0.319 0.000 0.650 30 G HN 0.720 nan 8.290 nan 0.000 0.529 31 E N -0.519 119.781 120.200 0.168 0.000 2.243 31 E HA 0.753 5.053 4.350 -0.085 0.000 0.260 31 E C 0.107 176.748 176.600 0.067 0.000 0.985 31 E CA -1.318 55.128 56.400 0.076 0.000 0.858 31 E CB 1.350 31.102 29.700 0.086 0.000 1.210 31 E HN 0.253 nan 8.360 nan 0.000 0.411 32 M N 1.419 121.026 119.600 0.011 0.000 2.363 32 M HA 0.385 4.814 4.480 -0.085 0.000 0.343 32 M C -0.896 175.461 176.300 0.095 0.000 1.165 32 M CA -0.534 54.801 55.300 0.058 0.000 1.046 32 M CB 1.288 33.889 32.600 0.002 0.000 1.648 32 M HN 0.557 nan 8.290 nan 0.000 0.452 33 R N 3.840 124.441 120.500 0.168 0.000 2.732 33 R HA 0.705 4.994 4.340 -0.085 0.000 0.278 33 R C -1.216 175.168 176.300 0.140 0.000 0.976 33 R CA -0.650 55.528 56.100 0.129 0.000 0.963 33 R CB 1.921 32.286 30.300 0.109 0.000 1.150 33 R HN 0.687 nan 8.270 nan 0.000 0.478 34 I N 3.964 124.556 120.570 0.036 0.000 2.382 34 I HA 0.330 4.449 4.170 -0.085 0.000 0.286 34 I C -0.450 175.573 176.117 -0.158 0.000 1.002 34 I CA -0.545 60.726 61.300 -0.048 0.000 1.135 34 I CB 1.113 39.111 38.000 -0.004 0.000 1.288 34 I HN 0.265 nan 8.210 nan 0.000 0.448 35 L N 4.651 125.722 121.223 -0.253 0.000 2.322 35 L HA 0.704 4.993 4.340 -0.085 0.000 0.269 35 L C 0.549 177.242 176.870 -0.295 0.000 1.012 35 L CA -0.873 53.761 54.840 -0.344 0.000 0.815 35 L CB 1.686 43.374 42.059 -0.619 0.000 1.295 35 L HN 0.597 nan 8.230 nan 0.000 0.438 36 G N 1.820 110.447 108.800 -0.289 0.000 2.322 36 G HA2 0.542 4.451 3.960 -0.085 0.000 0.309 36 G HA3 0.542 4.451 3.960 -0.085 0.000 0.309 36 G C -0.460 174.288 174.900 -0.252 0.000 1.121 36 G CA -0.341 44.596 45.100 -0.272 0.000 0.886 36 G HN 0.221 nan 8.290 nan 0.000 0.447 37 I N 4.067 124.533 120.570 -0.172 0.000 2.392 37 I HA 0.322 4.441 4.170 -0.085 0.000 0.295 37 I C -1.654 174.388 176.117 -0.126 0.000 0.985 37 I CA -3.490 57.713 61.300 -0.162 0.000 1.221 37 I CB 1.863 39.842 38.000 -0.034 0.000 1.366 37 I HN 0.298 nan 8.210 nan 0.000 0.467 38 P HA 0.047 nan 4.420 nan 0.000 0.258 38 P C 0.991 178.007 177.300 -0.473 0.000 1.416 38 P CA 0.217 62.960 63.100 -0.595 0.000 0.927 38 P CB 0.261 31.386 31.700 -0.959 0.000 1.444 39 S N -0.350 115.142 115.700 -0.347 0.000 2.423 39 S HA -0.102 4.317 4.470 -0.085 0.000 0.231 39 S C 1.379 175.718 174.600 -0.434 0.000 1.014 39 S CA 0.634 58.625 58.200 -0.347 0.000 0.965 39 S CB -1.001 62.047 63.200 -0.252 0.000 0.785 39 S HN -0.023 nan 8.310 nan 0.000 0.495 40 M N -0.459 118.908 119.600 -0.389 0.000 2.872 40 M HA -0.141 4.288 4.480 -0.085 0.000 0.200 40 M C -0.166 175.946 176.300 -0.314 0.000 0.582 40 M CA 0.817 55.902 55.300 -0.359 0.000 0.706 40 M CB -2.517 29.910 32.600 -0.288 0.000 2.560 40 M HN 0.527 nan 8.290 nan 0.000 0.476 41 R N 0.904 121.233 120.500 -0.285 0.000 2.500 41 R HA 0.467 4.756 4.340 -0.085 0.000 0.275 41 R C 0.683 176.832 176.300 -0.252 0.000 1.051 41 R CA -0.540 55.423 56.100 -0.229 0.000 1.088 41 R CB 1.140 31.329 30.300 -0.184 0.000 1.063 41 R HN 0.255 nan 8.270 nan 0.000 0.511 42 E N 3.015 123.089 120.200 -0.211 0.000 2.130 42 E HA 0.053 4.353 4.350 -0.085 0.000 0.284 42 E C 0.338 176.856 176.600 -0.137 0.000 1.018 42 E CA -0.203 56.078 56.400 -0.198 0.000 0.817 42 E CB 0.660 30.261 29.700 -0.165 0.000 1.078 42 E HN 0.544 nan 8.360 nan 0.000 0.396 43 L N 3.804 124.949 121.223 -0.130 0.000 2.209 43 L HA 0.167 4.456 4.340 -0.085 0.000 0.207 43 L C 0.676 177.522 176.870 -0.040 0.000 1.094 43 L CA 0.429 55.217 54.840 -0.086 0.000 0.790 43 L CB -0.012 41.994 42.059 -0.087 0.000 0.932 43 L HN 0.595 nan 8.230 nan 0.000 0.447 44 M N -0.865 118.716 119.600 -0.032 0.000 2.605 44 M HA 0.357 4.786 4.480 -0.085 0.000 0.281 44 M C -1.820 174.487 176.300 0.012 0.000 1.166 44 M CA -0.480 54.824 55.300 0.007 0.000 0.875 44 M CB 1.787 34.403 32.600 0.027 0.000 1.732 44 M HN -0.121 nan 8.290 nan 0.000 0.504 45 R N 1.994 122.510 120.500 0.027 0.000 2.494 45 R HA 0.847 5.136 4.340 -0.085 0.000 0.305 45 R C -1.340 174.968 176.300 0.012 0.000 0.959 45 R CA -1.091 55.027 56.100 0.029 0.000 0.864 45 R CB 1.866 32.188 30.300 0.037 0.000 1.159 45 R HN 0.477 nan 8.270 nan 0.000 0.446 46 V N 4.491 124.391 119.914 -0.024 0.000 2.350 46 V HA 0.298 4.367 4.120 -0.085 0.000 0.285 46 V C -1.990 173.984 176.094 -0.200 0.000 1.014 46 V CA -2.115 60.118 62.300 -0.112 0.000 0.831 46 V CB 1.454 33.203 31.823 -0.123 0.000 1.000 46 V HN 0.694 nan 8.190 nan 0.000 0.433 47 P HA 0.251 nan 4.420 nan 0.000 0.271 47 P C 0.013 176.858 177.300 -0.758 0.000 1.216 47 P CA 0.241 63.112 63.100 -0.381 0.000 0.771 47 P CB 2.421 33.939 31.700 -0.303 0.000 0.864 48 V N 2.048 121.723 119.914 -0.398 0.000 3.668 48 V HA 0.118 4.187 4.120 -0.085 0.000 0.199 48 V C 1.339 177.430 176.094 -0.005 0.000 1.241 48 V CA 0.885 62.919 62.300 -0.443 0.000 1.308 48 V CB -0.720 30.719 31.823 -0.640 0.000 1.411 48 V HN 0.268 nan 8.190 nan 0.000 0.535 49 F N 1.722 121.864 119.950 0.320 0.000 2.720 49 F HA 0.320 4.798 4.527 -0.082 0.000 0.301 49 F C 1.041 177.078 175.800 0.396 0.000 1.103 49 F CA -1.028 57.208 58.000 0.394 0.000 1.291 49 F CB -0.673 38.473 39.000 0.243 0.000 1.086 49 F HN 0.336 nan 8.300 nan 0.000 0.592 50 N N 0.265 119.258 118.700 0.490 0.000 2.463 50 N HA 0.337 5.026 4.740 -0.085 0.000 0.270 50 N C -0.135 175.621 175.510 0.409 0.000 1.205 50 N CA -0.898 52.379 53.050 0.378 0.000 0.974 50 N CB 0.690 39.347 38.487 0.283 0.000 1.197 50 N HN -0.109 nan 8.380 nan 0.000 0.504 51 R N 1.027 121.696 120.500 0.282 0.000 2.230 51 R HA 0.253 4.542 4.340 -0.085 0.000 0.337 51 R C -1.416 175.017 176.300 0.221 0.000 1.063 51 R CA -0.686 55.549 56.100 0.225 0.000 0.935 51 R CB -0.209 30.170 30.300 0.133 0.000 1.121 51 R HN 0.750 nan 8.270 nan 0.000 0.486 52 C N 3.857 123.328 119.300 0.285 0.000 2.394 52 C HA 0.279 4.688 4.460 -0.085 0.000 0.362 52 C C 1.818 176.919 174.990 0.186 0.000 1.268 52 C CA -0.091 59.069 59.018 0.236 0.000 1.828 52 C CB -0.012 27.900 27.740 0.286 0.000 2.442 52 C HN 1.042 nan 8.230 nan 0.000 0.549 53 S N 4.000 119.777 115.700 0.129 0.000 2.383 53 S HA -0.059 4.361 4.470 -0.085 0.000 0.227 53 S C 1.972 176.632 174.600 0.099 0.000 1.026 53 S CA 1.719 59.975 58.200 0.094 0.000 0.981 53 S CB -0.098 63.135 63.200 0.054 0.000 0.818 53 S HN 1.007 nan 8.310 nan 0.000 0.472 54 A N 0.798 123.680 122.820 0.104 0.000 1.855 54 A HA -0.050 4.219 4.320 -0.085 0.000 0.215 54 A C 2.428 180.202 177.584 0.316 0.000 1.191 54 A CA 2.202 54.287 52.037 0.080 0.000 0.613 54 A CB -1.383 17.639 19.000 0.038 0.000 0.829 54 A HN 0.713 nan 8.150 nan 0.000 0.442 55 T N -4.929 109.853 114.554 0.381 0.000 3.057 55 T HA 0.400 4.699 4.350 -0.085 0.000 0.254 55 T C 1.445 176.342 174.700 0.329 0.000 1.094 55 T CA 1.160 63.526 62.100 0.444 0.000 1.088 55 T CB 0.241 69.335 68.868 0.378 0.000 0.934 55 T HN 1.773 nan 8.240 nan 0.000 0.497 56 G N 0.571 109.535 108.800 0.272 0.000 2.176 56 G HA2 -0.235 3.674 3.960 -0.085 0.000 0.253 56 G HA3 -0.235 3.674 3.960 -0.085 0.000 0.253 56 G C -0.011 175.013 174.900 0.206 0.000 0.979 56 G CA -0.070 45.149 45.100 0.198 0.000 0.641 56 G HN 0.677 nan 8.290 nan 0.000 0.530 57 W N 1.101 122.470 121.300 0.116 0.000 2.347 57 W HA 0.355 4.959 4.660 -0.094 0.000 0.333 57 W C 1.133 177.710 176.519 0.097 0.000 1.383 57 W CA 1.514 58.930 57.345 0.119 0.000 1.283 57 W CB 0.002 29.546 29.460 0.140 0.000 1.253 57 W HN 1.318 nan 8.180 nan 0.000 0.563 58 G N 3.493 112.006 108.800 -0.478 0.000 2.195 58 G HA2 -0.344 3.565 3.960 -0.085 0.000 0.224 58 G HA3 -0.344 3.565 3.960 -0.085 0.000 0.224 58 G C 0.604 175.357 174.900 -0.244 0.000 0.990 58 G CA 0.531 45.400 45.100 -0.386 0.000 0.639 58 G HN 0.642 nan 8.290 nan 0.000 0.514 59 Q N -0.292 119.415 119.800 -0.155 0.000 2.215 59 Q HA 0.264 4.554 4.340 -0.085 0.000 0.257 59 Q C 0.952 176.909 176.000 -0.072 0.000 0.792 59 Q CA 0.894 56.642 55.803 -0.090 0.000 0.958 59 Q CB -0.171 28.553 28.738 -0.023 0.000 1.158 59 Q HN 0.809 nan 8.270 nan 0.000 0.490 60 T N -0.358 114.156 114.554 -0.067 0.000 2.937 60 T HA 0.107 4.407 4.350 -0.085 0.000 0.316 60 T C 0.482 175.130 174.700 -0.086 0.000 1.079 60 T CA 0.504 62.574 62.100 -0.050 0.000 1.131 60 T CB 0.743 69.603 68.868 -0.013 0.000 1.000 60 T HN 0.325 nan 8.240 nan 0.000 0.549 61 N N 1.319 119.979 118.700 -0.066 0.000 2.223 61 N HA -0.119 4.570 4.740 -0.085 0.000 0.185 61 N C 1.693 177.173 175.510 -0.051 0.000 1.016 61 N CA 1.147 54.159 53.050 -0.064 0.000 0.863 61 N CB -0.121 38.328 38.487 -0.062 0.000 0.983 61 N HN 0.711 nan 8.380 nan 0.000 0.429 62 E N 0.146 120.330 120.200 -0.028 0.000 2.106 62 E HA -0.136 4.163 4.350 -0.085 0.000 0.192 62 E C 2.166 178.746 176.600 -0.033 0.000 0.984 62 E CA 1.316 57.725 56.400 0.015 0.000 0.806 62 E CB -0.064 29.687 29.700 0.085 0.000 0.750 62 E HN 0.412 nan 8.360 nan 0.000 0.458 63 S N -0.028 115.567 115.700 -0.175 0.000 2.406 63 S HA -0.017 4.402 4.470 -0.085 0.000 0.224 63 S C 2.074 176.492 174.600 -0.303 0.000 1.030 63 S CA 0.344 58.226 58.200 -0.531 0.000 0.958 63 S CB -0.353 62.148 63.200 -1.164 0.000 0.811 63 S HN 0.157 nan 8.310 nan 0.000 0.489 64 I N 1.957 122.399 120.570 -0.215 0.000 2.264 64 I HA -0.173 3.947 4.170 -0.085 0.000 0.248 64 I C 3.042 179.149 176.117 -0.017 0.000 1.111 64 I CA 1.485 62.713 61.300 -0.121 0.000 1.382 64 I CB -0.343 37.588 38.000 -0.116 0.000 1.060 64 I HN 0.330 nan 8.210 nan 0.000 0.418 65 R N 1.492 121.980 120.500 -0.019 0.000 2.073 65 R HA -0.183 4.106 4.340 -0.085 0.000 0.234 65 R C 2.357 178.684 176.300 0.044 0.000 1.134 65 R CA 1.739 57.847 56.100 0.013 0.000 0.952 65 R CB -0.286 30.021 30.300 0.011 0.000 0.850 65 R HN 0.278 nan 8.270 nan 0.000 0.433 66 I N 0.087 120.686 120.570 0.048 0.000 2.163 66 I HA -0.332 3.788 4.170 -0.085 0.000 0.243 66 I C 2.470 178.638 176.117 0.085 0.000 1.085 66 I CA 1.436 62.785 61.300 0.081 0.000 1.347 66 I CB -0.570 37.509 38.000 0.132 0.000 1.044 66 I HN 0.351 nan 8.210 nan 0.000 0.408 67 H N 0.602 119.688 119.070 0.026 0.000 2.352 67 H HA -0.190 4.315 4.556 -0.085 0.000 0.299 67 H C 2.074 177.447 175.328 0.075 0.000 1.097 67 H CA 1.659 57.751 56.048 0.074 0.000 1.311 67 H CB -0.013 29.751 29.762 0.003 0.000 1.377 67 H HN 0.513 nan 8.280 nan 0.000 0.504 68 Q N 0.030 119.924 119.800 0.156 0.000 2.424 68 Q HA -0.022 4.268 4.340 -0.085 0.000 0.204 68 Q C 2.304 178.347 176.000 0.071 0.000 0.933 68 Q CA -0.171 55.689 55.803 0.095 0.000 0.929 68 Q CB 0.313 29.082 28.738 0.051 0.000 1.037 68 Q HN 0.312 nan 8.270 nan 0.000 0.511 69 R N 0.909 121.454 120.500 0.075 0.000 2.094 69 R HA -0.151 4.138 4.340 -0.085 0.000 0.239 69 R C 1.678 178.008 176.300 0.049 0.000 1.137 69 R CA 2.019 58.155 56.100 0.059 0.000 0.943 69 R CB -0.155 30.187 30.300 0.071 0.000 0.850 69 R HN 0.249 nan 8.270 nan 0.000 0.433 70 T N -2.486 112.103 114.554 0.058 0.000 3.134 70 T HA 0.222 4.521 4.350 -0.085 0.000 0.260 70 T C 0.704 175.423 174.700 0.033 0.000 1.027 70 T CA -0.409 61.711 62.100 0.034 0.000 0.913 70 T CB 0.018 68.899 68.868 0.022 0.000 1.046 70 T HN 0.101 nan 8.240 nan 0.000 0.553 71 M N 4.188 123.817 119.600 0.048 0.000 2.252 71 M HA 0.190 4.619 4.480 -0.085 0.000 0.348 71 M C 0.653 176.971 176.300 0.028 0.000 1.334 71 M CA 0.053 55.383 55.300 0.050 0.000 1.071 71 M CB 0.661 33.295 32.600 0.057 0.000 1.763 71 M HN 0.495 nan 8.290 nan 0.000 0.452 72 T N 1.317 115.886 114.554 0.026 0.000 2.788 72 T HA 0.214 4.513 4.350 -0.085 0.000 0.287 72 T C 0.871 175.579 174.700 0.013 0.000 1.007 72 T CA -0.760 61.349 62.100 0.014 0.000 1.005 72 T CB 0.791 69.665 68.868 0.011 0.000 1.012 72 T HN 0.689 nan 8.240 nan 0.000 0.530 73 E N 0.560 120.765 120.200 0.008 0.000 2.107 73 E HA -0.053 4.246 4.350 -0.085 0.000 0.191 73 E C 2.072 178.676 176.600 0.006 0.000 0.982 73 E CA 0.950 57.353 56.400 0.006 0.000 0.809 73 E CB -0.197 29.505 29.700 0.004 0.000 0.756 73 E HN 0.687 nan 8.360 nan 0.000 0.459 74 K N 0.319 120.725 120.400 0.009 0.000 2.063 74 K HA -0.082 4.187 4.320 -0.085 0.000 0.208 74 K C 2.260 178.870 176.600 0.017 0.000 1.048 74 K CA 1.602 57.896 56.287 0.012 0.000 0.928 74 K CB -0.109 32.398 32.500 0.012 0.000 0.713 74 K HN 0.009 nan 8.250 nan 0.000 0.442 75 T N 1.007 115.576 114.554 0.026 0.000 2.777 75 T HA -0.091 4.208 4.350 -0.085 0.000 0.266 75 T C 1.567 176.262 174.700 -0.007 0.000 1.040 75 T CA 1.198 63.321 62.100 0.037 0.000 1.141 75 T CB -0.015 68.900 68.868 0.079 0.000 0.868 75 T HN 0.210 nan 8.240 nan 0.000 0.444 76 K N 0.984 121.380 120.400 -0.007 0.000 2.063 76 K HA -0.126 4.143 4.320 -0.085 0.000 0.208 76 K C 2.351 178.935 176.600 -0.026 0.000 1.048 76 K CA 1.244 57.518 56.287 -0.023 0.000 0.928 76 K CB -0.090 32.403 32.500 -0.011 0.000 0.713 76 K HN 0.248 nan 8.250 nan 0.000 0.442 77 K N 1.111 121.503 120.400 -0.013 0.000 2.001 77 K HA -0.253 4.017 4.320 -0.085 0.000 0.208 77 K C 2.365 178.957 176.600 -0.013 0.000 1.048 77 K CA 1.612 57.893 56.287 -0.010 0.000 0.932 77 K CB -0.020 32.479 32.500 -0.002 0.000 0.715 77 K HN -0.075 nan 8.250 nan 0.000 0.437 78 Q N 1.218 121.013 119.800 -0.007 0.000 2.096 78 Q HA -0.176 4.113 4.340 -0.085 0.000 0.208 78 Q C 1.952 177.934 176.000 -0.031 0.000 0.993 78 Q CA 1.983 57.785 55.803 -0.003 0.000 0.862 78 Q CB -0.420 28.333 28.738 0.024 0.000 0.915 78 Q HN 0.475 nan 8.270 nan 0.000 0.416 79 L N -0.560 120.618 121.223 -0.075 0.000 2.093 79 L HA -0.110 4.179 4.340 -0.085 0.000 0.208 79 L C 2.392 179.222 176.870 -0.067 0.000 1.085 79 L CA 0.979 55.748 54.840 -0.119 0.000 0.755 79 L CB -0.692 41.255 42.059 -0.187 0.000 0.904 79 L HN 0.336 nan 8.230 nan 0.000 0.435 80 A N 0.013 122.805 122.820 -0.047 0.000 1.898 80 A HA -0.114 4.155 4.320 -0.085 0.000 0.216 80 A C 2.408 179.980 177.584 -0.020 0.000 1.181 80 A CA 1.483 53.502 52.037 -0.031 0.000 0.620 80 A CB -0.650 18.336 19.000 -0.024 0.000 0.819 80 A HN 0.377 nan 8.150 nan 0.000 0.442 81 A N -0.635 122.176 122.820 -0.015 0.000 2.216 81 A HA -0.041 4.229 4.320 -0.085 0.000 0.214 81 A C 1.105 178.687 177.584 -0.003 0.000 1.160 81 A CA 1.374 53.408 52.037 -0.006 0.000 0.725 81 A CB -0.551 18.448 19.000 -0.000 0.000 0.784 81 A HN 0.638 nan 8.150 nan 0.000 0.472 82 N N -1.347 117.348 118.700 -0.009 0.000 2.299 82 N HA 0.371 5.060 4.740 -0.085 0.000 0.246 82 N C 0.524 176.029 175.510 -0.009 0.000 1.254 82 N CA 0.480 53.529 53.050 -0.003 0.000 0.879 82 N CB 0.900 39.389 38.487 0.002 0.000 1.214 82 N HN 0.373 nan 8.380 nan 0.000 0.510 83 G N 1.168 109.959 108.800 -0.014 0.000 2.295 83 G HA2 -0.318 3.591 3.960 -0.085 0.000 0.287 83 G HA3 -0.318 3.591 3.960 -0.085 0.000 0.287 83 G C -0.289 174.596 174.900 -0.024 0.000 1.055 83 G CA 0.447 45.537 45.100 -0.015 0.000 0.922 83 G HN 0.290 nan 8.290 nan 0.000 0.503 84 K N -0.990 119.385 120.400 -0.041 0.000 2.469 84 K HA 0.506 4.775 4.320 -0.085 0.000 0.254 84 K C 0.956 177.509 176.600 -0.077 0.000 0.939 84 K CA -0.936 55.314 56.287 -0.061 0.000 0.812 84 K CB 1.462 33.913 32.500 -0.081 0.000 1.301 84 K HN 0.033 nan 8.250 nan 0.000 0.433 85 K N 1.842 122.193 120.400 -0.083 0.000 2.141 85 K HA 0.153 4.422 4.320 -0.085 0.000 0.202 85 K C 1.076 177.612 176.600 -0.106 0.000 1.045 85 K CA 1.023 57.259 56.287 -0.084 0.000 0.971 85 K CB -0.322 32.131 32.500 -0.080 0.000 0.795 85 K HN 0.692 nan 8.250 nan 0.000 0.459 86 I N -2.060 118.427 120.570 -0.138 0.000 3.174 86 I HA 0.440 4.559 4.170 -0.085 0.000 0.313 86 I C -0.653 175.377 176.117 -0.146 0.000 1.155 86 I CA -1.220 59.994 61.300 -0.143 0.000 0.977 86 I CB 1.825 39.677 38.000 -0.247 0.000 1.248 86 I HN -0.119 nan 8.210 nan 0.000 0.453 87 H N 2.261 121.354 119.070 0.039 0.000 2.732 87 H HA 0.134 4.639 4.556 -0.086 0.000 0.351 87 H C -0.577 174.791 175.328 0.066 0.000 1.090 87 H CA 0.369 56.460 56.048 0.071 0.000 1.431 87 H CB 1.367 31.204 29.762 0.125 0.000 1.447 87 H HN 0.695 nan 8.280 nan 0.000 0.582 88 D N 0.593 121.123 120.400 0.217 0.000 2.424 88 D HA 0.010 4.599 4.640 -0.085 0.000 0.220 88 D C -0.030 176.400 176.300 0.217 0.000 1.150 88 D CA -0.479 53.628 54.000 0.179 0.000 0.831 88 D CB -0.138 40.731 40.800 0.115 0.000 0.981 88 D HN 0.672 nan 8.370 nan 0.000 0.500 89 N N -1.958 116.885 118.700 0.238 0.000 2.610 89 N HA 0.660 5.349 4.740 -0.085 0.000 0.264 89 N C -0.533 175.071 175.510 0.157 0.000 1.348 89 N CA -1.076 52.090 53.050 0.193 0.000 0.819 89 N CB 2.115 40.681 38.487 0.132 0.000 1.521 89 N HN 0.010 nan 8.380 nan 0.000 0.497 90 G N -0.642 108.249 108.800 0.151 0.000 2.608 90 G HA2 0.419 4.329 3.960 -0.085 0.000 0.291 90 G HA3 0.419 4.329 3.960 -0.085 0.000 0.291 90 G C -2.203 172.760 174.900 0.105 0.000 1.425 90 G CA -0.483 44.639 45.100 0.037 0.000 0.787 90 G HN 0.667 nan 8.290 nan 0.000 0.484 91 D N 0.005 120.443 120.400 0.063 0.000 2.336 91 D HA 0.339 4.928 4.640 -0.085 0.000 0.248 91 D C -1.055 175.382 176.300 0.228 0.000 1.326 91 D CA -0.296 53.800 54.000 0.161 0.000 0.973 91 D CB 1.103 41.999 40.800 0.161 0.000 1.255 91 D HN 0.330 nan 8.370 nan 0.000 0.558 92 L N 4.919 126.297 121.223 0.258 0.000 2.264 92 L HA 0.422 4.711 4.340 -0.085 0.000 0.287 92 L C 0.791 177.691 176.870 0.050 0.000 1.039 92 L CA -0.324 54.658 54.840 0.237 0.000 0.829 92 L CB 0.589 42.823 42.059 0.292 0.000 1.211 92 L HN 0.535 nan 8.230 nan 0.000 0.427 93 H N 2.512 121.352 119.070 -0.382 0.000 2.476 93 H HA 0.157 4.662 4.556 -0.085 0.000 0.292 93 H C -0.244 174.694 175.328 -0.650 0.000 1.019 93 H CA 0.081 55.651 56.048 -0.796 0.000 1.330 93 H CB 0.600 29.649 29.762 -1.188 0.000 1.451 93 H HN 0.585 nan 8.280 nan 0.000 0.535 94 H N 0.367 119.477 119.070 0.067 0.000 2.589 94 H HA 0.366 4.871 4.556 -0.085 0.000 0.335 94 H C -1.032 174.281 175.328 -0.025 0.000 1.019 94 H CA -0.651 55.404 56.048 0.013 0.000 1.213 94 H CB 2.307 32.195 29.762 0.209 0.000 1.472 94 H HN -0.114 nan 8.280 nan 0.000 0.508 95 V N 4.900 124.695 119.914 -0.199 0.000 2.409 95 V HA 0.268 4.338 4.120 -0.085 0.000 0.291 95 V C -0.372 175.439 176.094 -0.472 0.000 1.020 95 V CA -0.651 61.534 62.300 -0.192 0.000 0.848 95 V CB 0.899 32.657 31.823 -0.108 0.000 0.990 95 V HN 0.842 nan 8.190 nan 0.000 0.430 96 H N 4.470 123.599 119.070 0.099 0.000 2.806 96 H HA 0.518 5.023 4.556 -0.086 0.000 0.367 96 H C -0.517 174.783 175.328 -0.046 0.000 1.136 96 H CA -0.633 55.494 56.048 0.131 0.000 1.178 96 H CB 2.513 32.468 29.762 0.322 0.000 1.718 96 H HN 0.625 nan 8.280 nan 0.000 0.540 97 M N 1.711 121.249 119.600 -0.104 0.000 2.409 97 M HA 0.310 4.739 4.480 -0.085 0.000 0.329 97 M C 0.054 176.302 176.300 -0.086 0.000 1.180 97 M CA -0.548 54.484 55.300 -0.446 0.000 1.053 97 M CB 1.029 33.057 32.600 -0.953 0.000 1.586 97 M HN 0.644 nan 8.290 nan 0.000 0.461 98 S N 2.239 117.826 115.700 -0.189 0.000 2.568 98 S HA 0.339 4.758 4.470 -0.085 0.000 0.282 98 S C -0.747 173.987 174.600 0.223 0.000 1.338 98 S CA -0.337 57.999 58.200 0.227 0.000 1.045 98 S CB 0.051 63.342 63.200 0.152 0.000 0.873 98 S HN 0.491 nan 8.310 nan 0.000 0.516 99 F N 0.369 120.461 119.950 0.236 0.000 2.480 99 F HA 0.499 4.975 4.527 -0.085 0.000 0.329 99 F C 0.664 176.506 175.800 0.069 0.000 1.091 99 F CA -0.481 57.625 58.000 0.176 0.000 0.972 99 F CB 2.366 41.459 39.000 0.154 0.000 1.150 99 F HN 0.545 nan 8.300 nan 0.000 0.467 100 T N 1.747 116.411 114.554 0.182 0.000 2.840 100 T HA 0.266 4.565 4.350 -0.085 0.000 0.287 100 T C -1.181 173.522 174.700 0.004 0.000 0.991 100 T CA -0.910 61.215 62.100 0.041 0.000 0.964 100 T CB 0.895 69.756 68.868 -0.011 0.000 0.954 100 T HN 0.574 nan 8.240 nan 0.000 0.438 101 D N 2.526 122.793 120.400 -0.222 0.000 2.810 101 D HA -0.098 4.491 4.640 -0.085 0.000 0.224 101 D C 1.293 177.719 176.300 0.211 0.000 1.222 101 D CA 1.846 55.542 54.000 -0.506 0.000 0.698 101 D CB -1.074 39.352 40.800 -0.625 0.000 0.961 101 D HN 1.145 nan 8.370 nan 0.000 0.403 102 G N -0.483 108.625 108.800 0.513 0.000 2.205 102 G HA2 -0.380 3.529 3.960 -0.085 0.000 0.261 102 G HA3 -0.380 3.529 3.960 -0.085 0.000 0.261 102 G C 0.332 175.627 174.900 0.658 0.000 0.980 102 G CA 0.682 46.233 45.100 0.752 0.000 0.632 102 G HN 0.554 nan 8.290 nan 0.000 0.533 103 K N -0.611 120.027 120.400 0.396 0.000 2.328 103 K HA 0.602 4.871 4.320 -0.085 0.000 0.246 103 K C -0.514 175.987 176.600 -0.166 0.000 0.955 103 K CA -1.151 55.176 56.287 0.067 0.000 0.817 103 K CB 1.365 33.918 32.500 0.089 0.000 1.208 103 K HN 0.012 nan 8.250 nan 0.000 0.432 104 Y N 1.807 121.910 120.300 -0.328 0.000 2.578 104 Y HA -0.061 4.439 4.550 -0.083 0.000 0.339 104 Y C 1.113 176.901 175.900 -0.186 0.000 1.231 104 Y CA -0.142 57.721 58.100 -0.394 0.000 1.461 104 Y CB 0.280 38.568 38.460 -0.287 0.000 1.323 104 Y HN 0.713 nan 8.280 nan 0.000 0.590 105 D N -1.486 118.911 120.400 -0.005 0.000 2.503 105 D HA 0.187 4.777 4.640 -0.085 0.000 0.218 105 D C 1.400 177.635 176.300 -0.108 0.000 1.183 105 D CA 0.287 54.265 54.000 -0.037 0.000 0.827 105 D CB 0.127 40.915 40.800 -0.020 0.000 1.034 105 D HN 0.695 nan 8.370 nan 0.000 0.510 106 G N 0.870 109.569 108.800 -0.168 0.000 2.155 106 G HA2 -0.423 3.486 3.960 -0.085 0.000 0.257 106 G HA3 -0.423 3.486 3.960 -0.085 0.000 0.257 106 G C 1.162 175.868 174.900 -0.323 0.000 0.983 106 G CA 0.635 45.591 45.100 -0.239 0.000 0.676 106 G HN 0.437 nan 8.290 nan 0.000 0.528 107 R N -1.408 118.886 120.500 -0.344 0.000 2.064 107 R HA 0.351 4.640 4.340 -0.085 0.000 0.221 107 R C 0.490 176.343 176.300 -0.745 0.000 1.136 107 R CA 1.015 56.802 56.100 -0.522 0.000 0.980 107 R CB 0.221 30.254 30.300 -0.444 0.000 0.876 107 R HN 0.457 nan 8.270 nan 0.000 0.437 108 Y N -0.285 119.739 120.300 -0.460 0.000 2.524 108 Y HA 0.427 4.923 4.550 -0.091 0.000 0.347 108 Y C -0.758 174.569 175.900 -0.955 0.000 1.005 108 Y CA -1.131 56.566 58.100 -0.672 0.000 1.025 108 Y CB 1.943 39.974 38.460 -0.714 0.000 1.275 108 Y HN -0.156 nan 8.280 nan 0.000 0.460 109 L N 3.351 124.151 121.223 -0.706 0.000 2.325 109 L HA 0.566 4.856 4.340 -0.085 0.000 0.278 109 L C -1.214 175.287 176.870 -0.615 0.000 1.023 109 L CA -0.469 53.932 54.840 -0.731 0.000 0.811 109 L CB 1.149 42.846 42.059 -0.603 0.000 1.249 109 L HN 0.488 nan 8.230 nan 0.000 0.431 110 F N 3.674 123.587 119.950 -0.062 0.000 2.532 110 F HA 0.741 5.216 4.527 -0.087 0.000 0.321 110 F C 0.208 176.080 175.800 0.120 0.000 1.089 110 F CA -0.908 57.121 58.000 0.048 0.000 0.926 110 F CB 1.955 41.075 39.000 0.200 0.000 1.168 110 F HN 0.344 nan 8.300 nan 0.000 0.459 111 M N 1.297 121.123 119.600 0.378 0.000 2.644 111 M HA 0.508 4.937 4.480 -0.085 0.000 0.273 111 M C -2.126 174.398 176.300 0.373 0.000 1.253 111 M CA -0.874 54.610 55.300 0.306 0.000 0.852 111 M CB 2.583 35.281 32.600 0.162 0.000 1.708 111 M HN 0.670 nan 8.290 nan 0.000 0.471 112 N N -0.459 118.441 118.700 0.333 0.000 2.459 112 N HA 0.627 5.316 4.740 -0.085 0.000 0.288 112 N C -1.719 173.964 175.510 0.287 0.000 1.186 112 N CA -0.583 52.628 53.050 0.269 0.000 0.917 112 N CB 1.871 40.458 38.487 0.166 0.000 1.219 112 N HN 0.701 nan 8.380 nan 0.000 0.525 113 D N -0.365 120.039 120.400 0.007 0.000 2.421 113 D HA 0.150 4.739 4.640 -0.085 0.000 0.254 113 D C -0.017 176.144 176.300 -0.231 0.000 1.238 113 D CA -0.613 53.197 54.000 -0.315 0.000 0.919 113 D CB 1.320 41.430 40.800 -1.150 0.000 1.152 113 D HN 0.707 nan 8.370 nan 0.000 0.552 114 K N 2.561 122.856 120.400 -0.175 0.000 2.288 114 K HA 0.031 4.300 4.320 -0.085 0.000 0.201 114 K C 1.497 178.025 176.600 -0.119 0.000 1.048 114 K CA 1.043 57.241 56.287 -0.147 0.000 0.956 114 K CB 0.205 32.578 32.500 -0.211 0.000 0.746 114 K HN 0.371 nan 8.250 nan 0.000 0.461 115 A N 1.316 124.056 122.820 -0.134 0.000 1.872 115 A HA -0.053 4.216 4.320 -0.085 0.000 0.214 115 A C 1.151 178.622 177.584 -0.188 0.000 1.187 115 A CA 1.252 53.216 52.037 -0.122 0.000 0.614 115 A CB -0.096 18.846 19.000 -0.098 0.000 0.826 115 A HN 0.360 nan 8.150 nan 0.000 0.442 116 N N -0.420 118.106 118.700 -0.291 0.000 2.351 116 N HA 0.142 4.831 4.740 -0.085 0.000 0.254 116 N C -0.934 174.438 175.510 -0.231 0.000 1.241 116 N CA 0.614 53.467 53.050 -0.329 0.000 0.883 116 N CB 0.655 38.739 38.487 -0.671 0.000 1.202 116 N HN 0.221 nan 8.380 nan 0.000 0.512 117 T N 0.890 115.329 114.554 -0.191 0.000 3.730 117 T HA -0.188 4.111 4.350 -0.085 0.000 0.391 117 T C 0.023 174.647 174.700 -0.127 0.000 0.763 117 T CA 0.816 62.837 62.100 -0.132 0.000 2.052 117 T CB -1.054 67.760 68.868 -0.091 0.000 1.751 117 T HN 0.450 nan 8.240 nan 0.000 0.772 118 R N -0.512 119.895 120.500 -0.154 0.000 2.781 118 R HA 0.816 5.105 4.340 -0.085 0.000 0.269 118 R C -0.619 175.707 176.300 0.043 0.000 1.025 118 R CA -1.131 54.925 56.100 -0.073 0.000 0.914 118 R CB 2.011 32.254 30.300 -0.096 0.000 1.236 118 R HN 0.261 nan 8.270 nan 0.000 0.465 119 V N -2.190 117.836 119.914 0.188 0.000 3.049 119 V HA 0.994 5.063 4.120 -0.085 0.000 0.309 119 V C -1.146 175.357 176.094 0.683 0.000 1.148 119 V CA -0.928 61.595 62.300 0.371 0.000 0.990 119 V CB 1.896 33.785 31.823 0.111 0.000 1.039 119 V HN 0.929 nan 8.190 nan 0.000 0.430 120 A N 2.836 126.075 122.820 0.700 0.000 2.435 120 A HA 0.944 5.214 4.320 -0.085 0.000 0.304 120 A C -0.647 176.941 177.584 0.007 0.000 1.064 120 A CA -0.965 51.291 52.037 0.364 0.000 0.727 120 A CB 2.130 21.084 19.000 -0.078 0.000 1.284 120 A HN 1.076 nan 8.150 nan 0.000 0.415 121 R N 1.525 121.695 120.500 -0.549 0.000 2.480 121 R HA 0.630 4.920 4.340 -0.085 0.000 0.306 121 R C -1.865 174.179 176.300 -0.428 0.000 0.958 121 R CA -0.345 55.314 56.100 -0.735 0.000 0.861 121 R CB 1.681 31.081 30.300 -1.500 0.000 1.171 121 R HN 0.501 nan 8.270 nan 0.000 0.445 122 V N 5.303 125.021 119.914 -0.326 0.000 2.398 122 V HA 0.405 4.474 4.120 -0.085 0.000 0.286 122 V C 0.172 176.146 176.094 -0.200 0.000 1.026 122 V CA -0.758 61.384 62.300 -0.262 0.000 0.868 122 V CB 1.553 33.202 31.823 -0.289 0.000 0.982 122 V HN 0.749 nan 8.190 nan 0.000 0.443 123 R N 2.740 123.150 120.500 -0.150 0.000 2.389 123 R HA 0.181 4.470 4.340 -0.085 0.000 0.295 123 R C 0.668 176.784 176.300 -0.307 0.000 1.075 123 R CA -0.398 55.579 56.100 -0.205 0.000 1.005 123 R CB 0.513 30.718 30.300 -0.159 0.000 0.987 123 R HN 0.824 nan 8.270 nan 0.000 0.452 124 C N 1.720 120.779 119.300 -0.403 0.000 2.468 124 C HA -0.068 4.341 4.460 -0.085 0.000 0.277 124 C C 1.991 176.783 174.990 -0.329 0.000 1.400 124 C CA 0.407 59.192 59.018 -0.387 0.000 1.770 124 C CB -0.763 26.712 27.740 -0.441 0.000 1.905 124 C HN 0.897 nan 8.230 nan 0.000 0.519 125 D N 1.953 122.154 120.400 -0.332 0.000 2.144 125 D HA -0.120 4.469 4.640 -0.085 0.000 0.200 125 D C 1.642 177.738 176.300 -0.341 0.000 0.978 125 D CA 2.056 55.873 54.000 -0.304 0.000 0.833 125 D CB -0.661 39.968 40.800 -0.284 0.000 0.961 125 D HN 0.470 nan 8.370 nan 0.000 0.470 126 V N -4.347 115.338 119.914 -0.382 0.000 3.477 126 V HA 0.334 4.404 4.120 -0.085 0.000 0.297 126 V C 0.686 176.595 176.094 -0.310 0.000 1.433 126 V CA -0.452 61.547 62.300 -0.502 0.000 1.052 126 V CB -0.117 31.167 31.823 -0.897 0.000 0.895 126 V HN -0.053 nan 8.190 nan 0.000 0.438 127 M N 0.801 120.258 119.600 -0.237 0.000 2.303 127 M HA -0.130 4.300 4.480 -0.085 0.000 0.189 127 M C -0.438 175.781 176.300 -0.134 0.000 0.688 127 M CA 1.351 56.550 55.300 -0.168 0.000 0.479 127 M CB -1.851 30.689 32.600 -0.100 0.000 1.094 127 M HN 0.601 nan 8.290 nan 0.000 0.907 128 K N -0.335 119.982 120.400 -0.139 0.000 2.469 128 K HA 0.516 4.785 4.320 -0.085 0.000 0.254 128 K C -0.081 176.407 176.600 -0.186 0.000 0.939 128 K CA -0.543 55.670 56.287 -0.123 0.000 0.812 128 K CB 1.589 34.144 32.500 0.093 0.000 1.301 128 K HN 0.149 nan 8.250 nan 0.000 0.433 129 T N 2.327 116.669 114.554 -0.352 0.000 2.853 129 T HA 0.007 4.306 4.350 -0.085 0.000 0.298 129 T C 0.870 175.539 174.700 -0.051 0.000 0.978 129 T CA 0.176 62.096 62.100 -0.300 0.000 1.152 129 T CB 0.215 68.791 68.868 -0.487 0.000 0.914 129 T HN 0.565 nan 8.240 nan 0.000 0.539 130 D N 0.934 121.296 120.400 -0.063 0.000 2.449 130 D HA 0.283 4.873 4.640 -0.085 0.000 0.210 130 D C 0.259 176.546 176.300 -0.023 0.000 1.094 130 D CA -0.285 53.723 54.000 0.012 0.000 0.846 130 D CB 0.465 41.266 40.800 0.001 0.000 1.003 130 D HN 0.545 nan 8.370 nan 0.000 0.504 131 A N 0.251 122.990 122.820 -0.135 0.000 2.517 131 A HA 0.642 4.911 4.320 -0.085 0.000 0.297 131 A C -1.498 176.073 177.584 -0.021 0.000 1.050 131 A CA -0.704 51.267 52.037 -0.111 0.000 0.694 131 A CB 1.217 20.045 19.000 -0.286 0.000 1.277 131 A HN 0.131 nan 8.150 nan 0.000 0.400 132 I N 1.952 122.668 120.570 0.244 0.000 2.545 132 I HA 0.537 4.656 4.170 -0.085 0.000 0.292 132 I C -1.266 175.079 176.117 0.379 0.000 1.040 132 I CA -0.873 60.642 61.300 0.358 0.000 1.068 132 I CB 2.137 40.246 38.000 0.182 0.000 1.251 132 I HN 0.607 nan 8.210 nan 0.000 0.424 133 L N 6.309 127.728 121.223 0.326 0.000 2.409 133 L HA 0.475 4.764 4.340 -0.085 0.000 0.272 133 L C -0.572 176.301 176.870 0.005 0.000 0.980 133 L CA -0.100 54.770 54.840 0.050 0.000 0.826 133 L CB 1.793 43.661 42.059 -0.318 0.000 1.268 133 L HN 0.593 nan 8.230 nan 0.000 0.407 134 E N 5.290 125.488 120.200 -0.004 0.000 2.167 134 E HA 0.317 4.617 4.350 -0.085 0.000 0.284 134 E C -0.931 175.622 176.600 -0.078 0.000 1.016 134 E CA -0.740 55.648 56.400 -0.021 0.000 0.817 134 E CB 0.820 30.531 29.700 0.019 0.000 1.080 134 E HN 0.575 nan 8.360 nan 0.000 0.397 135 I N 7.545 128.053 120.570 -0.103 0.000 2.337 135 I HA 0.222 4.342 4.170 -0.085 0.000 0.291 135 I C -1.878 174.181 176.117 -0.097 0.000 1.046 135 I CA -2.537 58.682 61.300 -0.136 0.000 1.324 135 I CB 0.278 38.179 38.000 -0.164 0.000 1.409 135 I HN 0.446 nan 8.210 nan 0.000 0.494 136 P HA 0.280 nan 4.420 nan 0.000 0.276 136 P C 0.069 177.333 177.300 -0.061 0.000 1.252 136 P CA -0.009 63.053 63.100 -0.062 0.000 0.802 136 P CB 1.240 32.908 31.700 -0.054 0.000 1.035 137 N N -2.444 116.232 118.700 -0.040 0.000 1.823 137 N HA -0.209 4.480 4.740 -0.085 0.000 0.214 137 N C 0.525 176.015 175.510 -0.032 0.000 0.706 137 N CA 2.289 55.322 53.050 -0.028 0.000 4.239 137 N CB -2.212 36.264 38.487 -0.019 0.000 0.705 137 N HN 0.702 nan 8.380 nan 0.000 0.239 138 A N 2.385 125.178 122.820 -0.045 0.000 2.386 138 A HA 0.490 4.759 4.320 -0.085 0.000 0.248 138 A C 0.348 177.902 177.584 -0.050 0.000 1.082 138 A CA 0.502 52.513 52.037 -0.043 0.000 0.789 138 A CB 0.504 19.468 19.000 -0.061 0.000 1.025 138 A HN 0.188 nan 8.150 nan 0.000 0.490 139 K N 0.249 120.624 120.400 -0.042 0.000 2.468 139 K HA 0.551 4.820 4.320 -0.085 0.000 0.252 139 K C 0.003 176.583 176.600 -0.033 0.000 0.932 139 K CA 0.182 56.440 56.287 -0.049 0.000 0.794 139 K CB 1.725 34.187 32.500 -0.064 0.000 1.241 139 K HN 1.865 nan 8.250 nan 0.000 0.428 140 G N 3.071 111.848 108.800 -0.039 0.000 2.462 140 G HA2 -0.193 3.716 3.960 -0.085 0.000 0.283 140 G HA3 -0.193 3.716 3.960 -0.085 0.000 0.283 140 G C -0.119 174.784 174.900 0.004 0.000 1.043 140 G CA -0.630 44.456 45.100 -0.025 0.000 1.300 140 G HN 0.366 nan 8.290 nan 0.000 0.518 141 I N 2.489 123.045 120.570 -0.024 0.000 2.483 141 I HA 0.173 4.292 4.170 -0.085 0.000 0.291 141 I C 1.262 177.404 176.117 0.043 0.000 1.112 141 I CA 0.146 61.444 61.300 -0.002 0.000 1.350 141 I CB 0.132 38.103 38.000 -0.048 0.000 1.419 141 I HN 0.628 nan 8.210 nan 0.000 0.523 142 H N 5.426 124.499 119.070 0.005 0.000 2.772 142 H HA 0.228 4.733 4.556 -0.084 0.000 0.222 142 H C 0.809 176.301 175.328 0.274 0.000 1.135 142 H CA 0.249 56.322 56.048 0.042 0.000 1.513 142 H CB 0.951 30.764 29.762 0.084 0.000 1.377 142 H HN 0.523 nan 8.280 nan 0.000 0.524 143 G N 1.946 110.764 108.800 0.030 0.000 2.340 143 G HA2 0.323 4.232 3.960 -0.085 0.000 0.245 143 G HA3 0.323 4.232 3.960 -0.085 0.000 0.245 143 G C -0.350 174.527 174.900 -0.038 0.000 1.294 143 G CA -0.042 44.977 45.100 -0.135 0.000 0.896 143 G HN 0.405 nan 8.290 nan 0.000 0.522 144 M N 2.785 122.319 119.600 -0.110 0.000 2.294 144 M HA 0.471 4.900 4.480 -0.085 0.000 0.280 144 M C -1.321 174.966 176.300 -0.022 0.000 1.085 144 M CA -0.577 54.736 55.300 0.022 0.000 0.969 144 M CB 1.908 34.604 32.600 0.160 0.000 1.770 144 M HN 0.649 nan 8.290 nan 0.000 0.485 145 R N 4.084 124.565 120.500 -0.032 0.000 2.634 145 R HA 0.578 4.867 4.340 -0.085 0.000 0.263 145 R C -2.983 173.316 176.300 -0.003 0.000 1.060 145 R CA -1.262 54.757 56.100 -0.134 0.000 0.898 145 R CB 2.982 33.156 30.300 -0.210 0.000 1.253 145 R HN 0.382 nan 8.270 nan 0.000 0.461 146 P HA 0.064 nan 4.420 nan 0.000 0.279 146 P C -1.247 176.017 177.300 -0.060 0.000 1.252 146 P CA -0.543 62.554 63.100 -0.005 0.000 0.811 146 P CB 0.893 32.792 31.700 0.331 0.000 1.035 147 Q N 1.434 121.146 119.800 -0.148 0.000 2.361 147 Q HA 0.002 4.291 4.340 -0.085 0.000 0.276 147 Q C 0.588 176.456 176.000 -0.220 0.000 1.022 147 Q CA 0.344 56.118 55.803 -0.048 0.000 0.898 147 Q CB 0.531 29.261 28.738 -0.013 0.000 1.246 147 Q HN 0.332 nan 8.270 nan 0.000 0.410 148 K N 3.157 123.353 120.400 -0.339 0.000 2.202 148 K HA 0.071 4.341 4.320 -0.085 0.000 0.201 148 K C 0.058 176.670 176.600 0.021 0.000 1.051 148 K CA 0.319 56.266 56.287 -0.567 0.000 0.977 148 K CB 0.572 32.630 32.500 -0.737 0.000 0.792 148 K HN 0.595 nan 8.250 nan 0.000 0.469 149 W N 2.217 123.468 121.300 -0.082 0.000 3.129 149 W HA 0.192 4.804 4.660 -0.081 0.000 0.333 149 W C -2.680 173.847 176.519 0.013 0.000 1.141 149 W CA -2.147 55.207 57.345 0.015 0.000 1.224 149 W CB 1.649 31.137 29.460 0.048 0.000 1.393 149 W HN -0.188 nan 8.180 nan 0.000 0.499 150 P HA -0.088 nan 4.420 nan 0.000 0.223 150 P C 0.056 177.074 177.300 -0.469 0.000 1.151 150 P CA 1.329 63.962 63.100 -0.779 0.000 0.787 150 P CB 0.926 32.379 31.700 -0.412 0.000 0.788 151 R N -2.929 117.461 120.500 -0.183 0.000 2.835 151 R HA 0.391 4.680 4.340 -0.085 0.000 0.271 151 R C -1.096 175.205 176.300 0.001 0.000 1.013 151 R CA -0.716 55.353 56.100 -0.052 0.000 0.876 151 R CB -0.265 29.995 30.300 -0.066 0.000 1.348 151 R HN -0.396 nan 8.270 nan 0.000 0.453 152 S N 0.908 116.663 115.700 0.092 0.000 3.919 152 S HA 0.102 4.521 4.470 -0.085 0.000 0.245 152 S C 0.350 174.902 174.600 -0.080 0.000 1.344 152 S CA -0.423 57.814 58.200 0.061 0.000 0.896 152 S CB -0.593 62.781 63.200 0.290 0.000 1.557 152 S HN 0.520 nan 8.310 nan 0.000 0.468 153 N N 1.138 119.703 118.700 -0.225 0.000 2.216 153 N HA 0.005 4.694 4.740 -0.085 0.000 0.183 153 N C -0.360 174.813 175.510 -0.560 0.000 1.017 153 N CA 0.884 53.688 53.050 -0.410 0.000 0.861 153 N CB 0.142 38.277 38.487 -0.586 0.000 0.986 153 N HN 0.526 nan 8.380 nan 0.000 0.428 154 Y N -0.082 119.970 120.300 -0.413 0.000 2.446 154 Y HA 0.500 4.999 4.550 -0.084 0.000 0.338 154 Y C -0.392 174.972 175.900 -0.893 0.000 1.055 154 Y CA -1.292 56.363 58.100 -0.741 0.000 1.101 154 Y CB 1.589 39.394 38.460 -1.092 0.000 1.221 154 Y HN -0.325 nan 8.280 nan 0.000 0.460 155 V N 3.942 123.417 119.914 -0.732 0.000 2.398 155 V HA 0.300 4.369 4.120 -0.085 0.000 0.286 155 V C -0.578 175.032 176.094 -0.807 0.000 1.026 155 V CA -0.971 60.881 62.300 -0.747 0.000 0.868 155 V CB 0.622 32.023 31.823 -0.704 0.000 0.982 155 V HN 0.538 nan 8.190 nan 0.000 0.443 156 F N 4.139 123.875 119.950 -0.357 0.000 2.394 156 F HA 0.641 5.119 4.527 -0.081 0.000 0.340 156 F C 0.610 176.146 175.800 -0.441 0.000 1.105 156 F CA -0.409 57.284 58.000 -0.511 0.000 1.124 156 F CB 1.266 40.132 39.000 -0.223 0.000 1.145 156 F HN 0.684 nan 8.300 nan 0.000 0.505 157 C N 0.993 120.034 119.300 -0.431 0.000 3.173 157 C HA 0.640 5.049 4.460 -0.085 0.000 0.310 157 C C -1.236 173.623 174.990 -0.218 0.000 1.306 157 C CA -1.127 57.751 59.018 -0.234 0.000 1.426 157 C CB 1.442 29.069 27.740 -0.188 0.000 1.800 157 C HN 0.714 nan 8.230 nan 0.000 0.470 158 N N 0.369 119.071 118.700 0.003 0.000 2.399 158 N HA 0.625 5.314 4.740 -0.085 0.000 0.295 158 N C -0.065 175.495 175.510 0.083 0.000 1.048 158 N CA -0.023 53.103 53.050 0.126 0.000 0.886 158 N CB 1.874 40.494 38.487 0.222 0.000 1.185 158 N HN 1.193 nan 8.380 nan 0.000 0.487 159 G N 0.418 109.266 108.800 0.079 0.000 2.457 159 G HA2 0.094 4.003 3.960 -0.085 0.000 0.316 159 G HA3 0.094 4.003 3.960 -0.085 0.000 0.316 159 G C 0.711 175.652 174.900 0.068 0.000 1.030 159 G CA -0.350 44.780 45.100 0.051 0.000 1.073 159 G HN 0.672 nan 8.290 nan 0.000 0.430 160 E N 1.969 122.214 120.200 0.075 0.000 2.208 160 E HA -0.064 4.235 4.350 -0.085 0.000 0.193 160 E C -0.212 176.384 176.600 -0.007 0.000 0.988 160 E CA 0.333 56.763 56.400 0.051 0.000 0.828 160 E CB 0.229 29.989 29.700 0.101 0.000 0.763 160 E HN 0.405 nan 8.360 nan 0.000 0.478 161 D N 1.327 121.724 120.400 -0.005 0.000 2.210 161 D HA 0.151 4.740 4.640 -0.085 0.000 0.249 161 D C -0.810 175.461 176.300 -0.049 0.000 1.062 161 D CA -0.137 53.847 54.000 -0.027 0.000 0.891 161 D CB 1.536 42.314 40.800 -0.036 0.000 1.186 161 D HN 0.030 nan 8.370 nan 0.000 0.432 162 E N 0.347 120.509 120.200 -0.064 0.000 2.200 162 E HA 0.651 4.950 4.350 -0.085 0.000 0.283 162 E C -0.616 175.757 176.600 -0.378 0.000 1.015 162 E CA -0.644 55.712 56.400 -0.073 0.000 0.819 162 E CB 1.551 31.318 29.700 0.110 0.000 1.081 162 E HN 0.429 nan 8.360 nan 0.000 0.397 163 A N 3.643 126.239 122.820 -0.373 0.000 2.601 163 A HA 0.682 4.952 4.320 -0.085 0.000 0.291 163 A C -2.832 174.625 177.584 -0.212 0.000 1.075 163 A CA -1.633 50.065 52.037 -0.564 0.000 0.671 163 A CB 1.099 19.906 19.000 -0.321 0.000 1.277 163 A HN 0.417 nan 8.150 nan 0.000 0.417 164 P HA 0.426 nan 4.420 nan 0.000 0.274 164 P C 0.358 177.665 177.300 0.013 0.000 1.231 164 P CA -0.321 62.812 63.100 0.055 0.000 0.790 164 P CB 0.500 32.258 31.700 0.096 0.000 0.951 165 L N 1.637 122.881 121.223 0.036 0.000 2.131 165 L HA -0.018 4.271 4.340 -0.085 0.000 0.206 165 L C 0.903 177.784 176.870 0.018 0.000 1.087 165 L CA 1.311 56.164 54.840 0.022 0.000 0.767 165 L CB -0.504 41.576 42.059 0.034 0.000 0.917 165 L HN 0.136 nan 8.230 nan 0.000 0.441 166 V N 1.027 120.956 119.914 0.027 0.000 2.247 166 V HA 0.187 4.257 4.120 -0.085 0.000 0.262 166 V C 0.052 176.159 176.094 0.022 0.000 1.096 166 V CA -0.391 61.922 62.300 0.023 0.000 0.895 166 V CB 0.152 31.991 31.823 0.027 0.000 1.141 166 V HN 0.235 nan 8.190 nan 0.000 0.478 167 N N 3.676 122.382 118.700 0.010 0.000 3.298 167 N HA 0.095 4.785 4.740 -0.085 0.000 0.292 167 N C 0.607 176.122 175.510 0.008 0.000 1.271 167 N CA -0.328 52.723 53.050 0.003 0.000 1.184 167 N CB 0.346 38.820 38.487 -0.022 0.000 1.452 167 N HN 0.693 nan 8.380 nan 0.000 0.534 168 D N -0.050 120.361 120.400 0.018 0.000 2.440 168 D HA 0.215 4.804 4.640 -0.085 0.000 0.216 168 D C 1.199 177.512 176.300 0.021 0.000 1.150 168 D CA 0.137 54.147 54.000 0.017 0.000 0.832 168 D CB -0.151 40.659 40.800 0.018 0.000 0.992 168 D HN 0.355 nan 8.370 nan 0.000 0.502 169 G N 0.838 109.655 108.800 0.027 0.000 2.258 169 G HA2 -0.397 3.512 3.960 -0.085 0.000 0.233 169 G HA3 -0.397 3.512 3.960 -0.085 0.000 0.233 169 G C 1.369 176.291 174.900 0.038 0.000 1.006 169 G CA 0.799 45.919 45.100 0.032 0.000 0.620 169 G HN 0.612 nan 8.290 nan 0.000 0.511 170 S N -0.020 115.701 115.700 0.036 0.000 2.368 170 S HA -0.003 4.416 4.470 -0.085 0.000 0.225 170 S C 1.915 176.540 174.600 0.042 0.000 1.030 170 S CA 2.457 60.677 58.200 0.035 0.000 0.999 170 S CB -0.528 62.690 63.200 0.030 0.000 0.844 170 S HN 1.790 nan 8.310 nan 0.000 0.459 171 T N -1.063 113.527 114.554 0.060 0.000 3.252 171 T HA 0.426 4.725 4.350 -0.085 0.000 0.286 171 T C 1.283 176.059 174.700 0.126 0.000 1.013 171 T CA 0.028 62.172 62.100 0.073 0.000 0.914 171 T CB -0.298 68.611 68.868 0.070 0.000 1.131 171 T HN 0.553 nan 8.240 nan 0.000 0.529 172 M N 1.075 120.750 119.600 0.126 0.000 2.279 172 M HA 0.001 4.431 4.480 -0.085 0.000 0.264 172 M C 1.894 178.344 176.300 0.250 0.000 1.062 172 M CA 2.000 57.410 55.300 0.184 0.000 1.099 172 M CB -1.168 31.491 32.600 0.100 0.000 1.394 172 M HN 0.265 nan 8.290 nan 0.000 0.426 173 T N -3.291 111.343 114.554 0.133 0.000 3.107 173 T HA 0.073 4.372 4.350 -0.085 0.000 0.249 173 T C 0.295 174.982 174.700 -0.022 0.000 1.096 173 T CA -0.068 62.080 62.100 0.081 0.000 1.012 173 T CB -0.271 68.623 68.868 0.043 0.000 0.977 173 T HN 0.356 nan 8.240 nan 0.000 0.527 174 D N 1.518 121.891 120.400 -0.046 0.000 2.467 174 D HA 0.267 4.856 4.640 -0.085 0.000 0.220 174 D C 1.206 177.267 176.300 -0.397 0.000 1.103 174 D CA -0.587 53.327 54.000 -0.143 0.000 0.886 174 D CB 1.143 41.909 40.800 -0.057 0.000 1.025 174 D HN -0.016 nan 8.370 nan 0.000 0.514 175 V N 3.644 123.201 119.914 -0.594 0.000 2.594 175 V HA -0.211 3.858 4.120 -0.085 0.000 0.253 175 V C 2.485 178.259 176.094 -0.534 0.000 1.069 175 V CA 1.836 63.519 62.300 -1.029 0.000 1.082 175 V CB -0.688 30.790 31.823 -0.575 0.000 0.680 175 V HN 0.650 nan 8.190 nan 0.000 0.469 176 A N 0.829 123.486 122.820 -0.272 0.000 2.076 176 A HA -0.215 4.054 4.320 -0.085 0.000 0.220 176 A C 2.361 179.905 177.584 -0.066 0.000 1.160 176 A CA 2.216 54.177 52.037 -0.127 0.000 0.653 176 A CB -0.735 18.215 19.000 -0.083 0.000 0.801 176 A HN 0.655 nan 8.150 nan 0.000 0.455 177 T N -4.014 110.501 114.554 -0.065 0.000 3.129 177 T HA 0.193 4.493 4.350 -0.085 0.000 0.251 177 T C 0.249 175.077 174.700 0.213 0.000 1.117 177 T CA -0.280 61.858 62.100 0.065 0.000 1.034 177 T CB -0.404 68.514 68.868 0.084 0.000 0.968 177 T HN 0.225 nan 8.240 nan 0.000 0.526 178 Y N 2.408 122.716 120.300 0.015 0.000 2.304 178 Y HA 0.559 5.059 4.550 -0.084 0.000 0.327 178 Y C 0.605 176.519 175.900 0.024 0.000 1.209 178 Y CA -2.394 55.716 58.100 0.018 0.000 1.299 178 Y CB 0.745 39.213 38.460 0.014 0.000 1.249 178 Y HN 0.170 nan 8.280 nan 0.000 0.519 179 V N 0.330 120.354 119.914 0.183 0.000 3.102 179 V HA 0.655 4.724 4.120 -0.085 0.000 0.312 179 V C -0.761 175.392 176.094 0.098 0.000 1.135 179 V CA -1.148 61.229 62.300 0.129 0.000 1.022 179 V CB 2.543 34.430 31.823 0.107 0.000 1.056 179 V HN 0.755 nan 8.190 nan 0.000 0.436 180 N N 0.998 119.764 118.700 0.110 0.000 2.384 180 N HA 0.747 5.436 4.740 -0.085 0.000 0.301 180 N C -1.605 173.987 175.510 0.136 0.000 1.133 180 N CA -0.326 52.787 53.050 0.104 0.000 0.853 180 N CB 2.398 40.951 38.487 0.111 0.000 1.241 180 N HN 0.607 nan 8.380 nan 0.000 0.502 181 I N 1.414 122.056 120.570 0.120 0.000 2.533 181 I HA 0.316 4.436 4.170 -0.085 0.000 0.290 181 I C -0.922 175.279 176.117 0.140 0.000 1.056 181 I CA -0.546 60.825 61.300 0.119 0.000 1.057 181 I CB 1.533 39.556 38.000 0.039 0.000 1.240 181 I HN 0.368 nan 8.210 nan 0.000 0.423 182 F N 5.616 125.561 119.950 -0.008 0.000 2.421 182 F HA 0.743 5.220 4.527 -0.083 0.000 0.337 182 F C -0.241 175.444 175.800 -0.192 0.000 1.105 182 F CA -0.045 57.872 58.000 -0.138 0.000 1.049 182 F CB 1.351 40.134 39.000 -0.362 0.000 1.139 182 F HN 0.422 nan 8.300 nan 0.000 0.479 183 T N 5.143 119.118 114.554 -0.965 0.000 2.861 183 T HA 0.709 5.009 4.350 -0.085 0.000 0.287 183 T C -0.889 173.127 174.700 -1.141 0.000 1.003 183 T CA -0.591 61.020 62.100 -0.816 0.000 0.977 183 T CB 1.439 69.973 68.868 -0.556 0.000 0.996 183 T HN 0.778 nan 8.240 nan 0.000 0.448 184 A N 2.917 124.973 122.820 -1.272 0.000 2.249 184 A HA 0.679 4.948 4.320 -0.085 0.000 0.314 184 A C -0.156 176.802 177.584 -1.043 0.000 1.290 184 A CA -0.571 50.597 52.037 -1.447 0.000 0.893 184 A CB 0.283 17.686 19.000 -2.662 0.000 1.165 184 A HN 0.696 nan 8.150 nan 0.000 0.530 185 V N 3.351 122.776 119.914 -0.815 0.000 2.407 185 V HA 0.138 4.208 4.120 -0.085 0.000 0.278 185 V C 0.286 176.080 176.094 -0.501 0.000 1.037 185 V CA -0.695 61.188 62.300 -0.696 0.000 0.900 185 V CB 1.447 32.740 31.823 -0.884 0.000 0.983 185 V HN 0.918 nan 8.190 nan 0.000 0.459 186 D N 3.950 124.130 120.400 -0.366 0.000 2.412 186 D HA 0.139 4.728 4.640 -0.085 0.000 0.257 186 D C 0.926 177.106 176.300 -0.199 0.000 1.217 186 D CA 0.455 54.317 54.000 -0.230 0.000 0.897 186 D CB 1.804 42.508 40.800 -0.160 0.000 1.132 186 D HN 0.635 nan 8.370 nan 0.000 0.493 187 A N 4.455 127.169 122.820 -0.175 0.000 2.016 187 A HA -0.111 4.158 4.320 -0.085 0.000 0.217 187 A C 1.632 179.245 177.584 0.050 0.000 1.162 187 A CA 0.898 52.908 52.037 -0.045 0.000 0.662 187 A CB 0.144 19.044 19.000 -0.165 0.000 0.812 187 A HN 0.608 nan 8.150 nan 0.000 0.450 188 D N -0.139 120.253 120.400 -0.014 0.000 2.197 188 D HA -0.033 4.556 4.640 -0.085 0.000 0.212 188 D C 1.591 177.898 176.300 0.011 0.000 0.963 188 D CA 0.917 54.908 54.000 -0.015 0.000 0.864 188 D CB -0.222 40.581 40.800 0.003 0.000 1.009 188 D HN 0.417 nan 8.370 nan 0.000 0.479 189 K N -0.090 120.321 120.400 0.018 0.000 2.296 189 K HA -0.064 4.205 4.320 -0.085 0.000 0.200 189 K C 0.452 177.129 176.600 0.128 0.000 1.048 189 K CA -0.114 56.195 56.287 0.037 0.000 0.966 189 K CB 0.459 32.955 32.500 -0.008 0.000 0.754 189 K HN 0.246 nan 8.250 nan 0.000 0.466 190 W N 2.422 123.623 121.300 -0.165 0.000 6.111 190 W HA -0.263 4.351 4.660 -0.076 0.000 0.409 190 W C -1.087 175.353 176.519 -0.132 0.000 1.586 190 W CA 0.547 57.794 57.345 -0.164 0.000 1.027 190 W CB -0.755 28.625 29.460 -0.134 0.000 2.784 190 W HN 0.173 nan 8.180 nan 0.000 1.485 191 E N -0.285 119.782 120.200 -0.221 0.000 2.369 191 E HA 0.348 4.647 4.350 -0.085 0.000 0.270 191 E C -0.326 176.070 176.600 -0.339 0.000 0.909 191 E CA -0.953 55.303 56.400 -0.240 0.000 0.775 191 E CB 2.049 31.671 29.700 -0.129 0.000 1.270 191 E HN -0.149 nan 8.360 nan 0.000 0.445 192 V N 1.761 121.483 119.914 -0.319 0.000 2.585 192 V HA 0.051 4.120 4.120 -0.085 0.000 0.296 192 V C 1.049 176.962 176.094 -0.302 0.000 1.035 192 V CA 0.855 62.941 62.300 -0.356 0.000 1.084 192 V CB 0.837 32.485 31.823 -0.292 0.000 0.953 192 V HN 0.898 nan 8.190 nan 0.000 0.483 193 A N 6.053 128.630 122.820 -0.405 0.000 1.887 193 A HA 0.309 4.578 4.320 -0.085 0.000 0.210 193 A C 0.627 178.087 177.584 -0.207 0.000 1.221 193 A CA 0.648 52.499 52.037 -0.309 0.000 0.635 193 A CB 0.345 19.126 19.000 -0.365 0.000 0.881 193 A HN 0.944 nan 8.150 nan 0.000 0.456 194 W N -2.830 118.307 121.300 -0.272 0.000 2.937 194 W HA 0.661 5.271 4.660 -0.082 0.000 0.360 194 W C -1.752 174.595 176.519 -0.288 0.000 1.215 194 W CA -0.751 56.422 57.345 -0.287 0.000 1.183 194 W CB 0.454 29.740 29.460 -0.290 0.000 1.458 194 W HN 0.093 nan 8.180 nan 0.000 0.574 195 Q N 0.905 120.845 119.800 0.233 0.000 2.379 195 Q HA 0.565 4.854 4.340 -0.085 0.000 0.278 195 Q C -1.461 174.645 176.000 0.175 0.000 1.068 195 Q CA -1.052 54.831 55.803 0.133 0.000 0.816 195 Q CB 3.582 32.315 28.738 -0.008 0.000 1.387 195 Q HN 0.284 nan 8.270 nan 0.000 0.413 196 V N 2.183 122.222 119.914 0.208 0.000 2.407 196 V HA 0.296 4.365 4.120 -0.085 0.000 0.291 196 V C -0.444 175.791 176.094 0.234 0.000 1.018 196 V CA -0.920 61.502 62.300 0.204 0.000 0.842 196 V CB 1.472 33.480 31.823 0.308 0.000 0.996 196 V HN 0.605 nan 8.190 nan 0.000 0.426 197 K N 3.440 123.950 120.400 0.184 0.000 2.448 197 K HA 0.468 4.737 4.320 -0.085 0.000 0.278 197 K C -0.205 176.545 176.600 0.250 0.000 1.009 197 K CA -0.012 56.387 56.287 0.187 0.000 0.995 197 K CB 1.251 33.840 32.500 0.147 0.000 0.917 197 K HN 0.645 nan 8.250 nan 0.000 0.481 198 V N -1.423 118.642 119.914 0.253 0.000 3.130 198 V HA 0.474 4.544 4.120 -0.085 0.000 0.310 198 V C -0.505 175.729 176.094 0.234 0.000 1.158 198 V CA -1.022 61.463 62.300 0.308 0.000 1.029 198 V CB 2.181 34.223 31.823 0.365 0.000 1.057 198 V HN 0.601 nan 8.190 nan 0.000 0.436 199 S N 1.451 117.285 115.700 0.223 0.000 2.457 199 S HA 0.829 5.248 4.470 -0.085 0.000 0.289 199 S C 0.368 175.092 174.600 0.206 0.000 1.163 199 S CA 0.425 58.668 58.200 0.071 0.000 1.078 199 S CB 0.522 63.583 63.200 -0.231 0.000 0.987 199 S HN 2.284 nan 8.310 nan 0.000 0.482 200 G N 3.445 112.336 108.800 0.153 0.000 2.746 200 G HA2 -0.175 3.734 3.960 -0.085 0.000 0.685 200 G HA3 -0.175 3.734 3.960 -0.085 0.000 0.685 200 G C -0.427 174.531 174.900 0.096 0.000 1.350 200 G CA -0.534 44.647 45.100 0.135 0.000 0.837 200 G HN 0.808 nan 8.290 nan 0.000 0.564 201 N N -0.768 117.910 118.700 -0.038 0.000 2.374 201 N HA 0.645 5.334 4.740 -0.085 0.000 0.284 201 N C -0.061 175.445 175.510 -0.007 0.000 1.280 201 N CA -0.232 52.777 53.050 -0.067 0.000 0.963 201 N CB 0.594 38.935 38.487 -0.244 0.000 1.141 201 N HN 0.880 nan 8.380 nan 0.000 0.565 202 L N -0.728 120.511 121.223 0.026 0.000 2.410 202 L HA 0.307 4.596 4.340 -0.085 0.000 0.270 202 L C 0.340 177.311 176.870 0.168 0.000 0.983 202 L CA -0.640 54.280 54.840 0.134 0.000 0.822 202 L CB 1.920 44.119 42.059 0.233 0.000 1.285 202 L HN 0.609 nan 8.230 nan 0.000 0.409 203 D N 1.093 121.637 120.400 0.241 0.000 3.013 203 D HA 0.168 4.757 4.640 -0.085 0.000 0.256 203 D C -0.086 176.447 176.300 0.388 0.000 1.573 203 D CA 0.532 54.778 54.000 0.409 0.000 1.197 203 D CB 0.629 41.704 40.800 0.459 0.000 1.041 203 D HN 0.582 nan 8.370 nan 0.000 0.304 204 N N -1.428 117.408 118.700 0.226 0.000 2.362 204 N HA 0.565 5.254 4.740 -0.085 0.000 0.299 204 N C -0.997 174.595 175.510 0.137 0.000 1.170 204 N CA -0.708 52.404 53.050 0.102 0.000 0.825 204 N CB 2.569 41.081 38.487 0.043 0.000 1.299 204 N HN 0.404 nan 8.380 nan 0.000 0.502 205 C N -1.027 118.332 119.300 0.098 0.000 2.994 205 C HA 0.782 5.191 4.460 -0.085 0.000 0.305 205 C C -1.295 173.795 174.990 0.166 0.000 1.251 205 C CA -0.754 58.372 59.018 0.180 0.000 1.478 205 C CB 1.651 29.541 27.740 0.250 0.000 1.922 205 C HN 0.667 nan 8.230 nan 0.000 0.472 206 D N -0.440 120.109 120.400 0.247 0.000 2.664 206 D HA 0.814 5.403 4.640 -0.085 0.000 0.292 206 D C -1.015 175.313 176.300 0.047 0.000 1.214 206 D CA 0.028 54.168 54.000 0.234 0.000 0.932 206 D CB 2.347 43.370 40.800 0.372 0.000 1.420 206 D HN 1.232 nan 8.370 nan 0.000 0.471 207 A N 0.558 123.411 122.820 0.054 0.000 2.413 207 A HA 0.603 4.872 4.320 -0.085 0.000 0.307 207 A C -0.331 177.302 177.584 0.082 0.000 1.087 207 A CA -0.606 51.354 52.037 -0.129 0.000 0.750 207 A CB 1.225 20.246 19.000 0.036 0.000 1.296 207 A HN 0.559 nan 8.150 nan 0.000 0.423 208 D N -0.332 120.161 120.400 0.155 0.000 2.356 208 D HA 0.046 4.635 4.640 -0.085 0.000 0.258 208 D C -0.105 176.234 176.300 0.065 0.000 1.279 208 D CA 0.271 54.484 54.000 0.355 0.000 1.016 208 D CB 0.212 41.346 40.800 0.556 0.000 1.107 208 D HN 0.483 nan 8.370 nan 0.000 0.544 209 Y N -1.433 118.931 120.300 0.108 0.000 2.458 209 Y HA 0.178 4.677 4.550 -0.084 0.000 0.256 209 Y C 1.356 177.171 175.900 -0.142 0.000 1.159 209 Y CA 0.006 58.120 58.100 0.022 0.000 1.261 209 Y CB 0.633 39.064 38.460 -0.047 0.000 1.119 209 Y HN 0.391 nan 8.280 nan 0.000 0.524 210 E N -1.452 118.741 120.200 -0.012 0.000 2.562 210 E HA 0.225 4.524 4.350 -0.085 0.000 0.214 210 E C 1.474 178.116 176.600 0.071 0.000 0.979 210 E CA 0.442 56.732 56.400 -0.184 0.000 1.002 210 E CB 0.925 30.500 29.700 -0.209 0.000 1.048 210 E HN 0.373 nan 8.360 nan 0.000 0.488 211 G N 2.148 111.024 108.800 0.126 0.000 2.179 211 G HA2 -0.362 3.547 3.960 -0.085 0.000 0.260 211 G HA3 -0.362 3.547 3.960 -0.085 0.000 0.260 211 G C 1.021 175.907 174.900 -0.024 0.000 0.977 211 G CA 0.696 45.877 45.100 0.136 0.000 0.641 211 G HN 0.198 nan 8.290 nan 0.000 0.533 212 K N -1.275 118.970 120.400 -0.258 0.000 2.211 212 K HA 0.063 4.332 4.320 -0.085 0.000 0.203 212 K C 0.645 176.775 176.600 -0.783 0.000 1.050 212 K CA 1.196 57.042 56.287 -0.735 0.000 0.945 212 K CB 0.075 31.804 32.500 -1.286 0.000 0.732 212 K HN 0.601 nan 8.250 nan 0.000 0.451 213 W N -0.654 120.661 121.300 0.024 0.000 3.031 213 W HA 0.551 5.161 4.660 -0.084 0.000 0.337 213 W C -0.880 175.357 176.519 -0.470 0.000 1.187 213 W CA -1.192 56.084 57.345 -0.115 0.000 1.166 213 W CB 1.321 30.851 29.460 0.117 0.000 1.437 213 W HN -0.224 nan 8.180 nan 0.000 0.551 214 A N 1.395 123.972 122.820 -0.404 0.000 2.479 214 A HA 1.002 5.271 4.320 -0.085 0.000 0.296 214 A C -1.810 175.314 177.584 -0.767 0.000 1.121 214 A CA -0.745 50.731 52.037 -0.935 0.000 0.743 214 A CB 1.139 19.458 19.000 -1.134 0.000 1.323 214 A HN 0.630 nan 8.150 nan 0.000 0.415 215 F N -0.903 119.060 119.950 0.022 0.000 2.619 215 F HA 0.805 5.282 4.527 -0.084 0.000 0.308 215 F C -0.037 175.778 175.800 0.026 0.000 1.097 215 F CA -0.838 57.136 58.000 -0.044 0.000 0.953 215 F CB 1.800 40.764 39.000 -0.061 0.000 1.287 215 F HN 0.535 nan 8.300 nan 0.000 0.446 216 S N 0.242 116.050 115.700 0.180 0.000 2.540 216 S HA 0.724 5.143 4.470 -0.085 0.000 0.275 216 S C -0.939 173.743 174.600 0.136 0.000 1.123 216 S CA -0.567 57.753 58.200 0.199 0.000 0.907 216 S CB 1.477 64.846 63.200 0.281 0.000 1.081 216 S HN 0.885 nan 8.310 nan 0.000 0.476 217 T N 1.616 116.259 114.554 0.149 0.000 2.897 217 T HA 0.579 4.878 4.350 -0.085 0.000 0.294 217 T C 0.075 174.832 174.700 0.097 0.000 1.004 217 T CA -0.627 61.541 62.100 0.115 0.000 1.106 217 T CB 1.323 70.269 68.868 0.131 0.000 0.949 217 T HN 0.462 nan 8.240 nan 0.000 0.520 218 S N 1.196 116.880 115.700 -0.026 0.000 2.473 218 S HA 0.456 4.875 4.470 -0.085 0.000 0.307 218 S C 0.048 174.582 174.600 -0.111 0.000 1.094 218 S CA -0.912 57.189 58.200 -0.165 0.000 1.070 218 S CB 0.508 63.392 63.200 -0.528 0.000 1.019 218 S HN 0.832 nan 8.310 nan 0.000 0.480 219 Y N 3.463 123.730 120.300 -0.054 0.000 2.462 219 Y HA 0.536 5.035 4.550 -0.085 0.000 0.253 219 Y C 0.678 176.549 175.900 -0.049 0.000 1.095 219 Y CA -0.177 57.897 58.100 -0.043 0.000 1.283 219 Y CB -0.047 38.416 38.460 0.005 0.000 1.138 219 Y HN 0.547 nan 8.280 nan 0.000 0.522 220 N N 1.206 119.731 118.700 -0.291 0.000 3.040 220 N HA 0.091 4.780 4.740 -0.085 0.000 0.305 220 N C 0.719 176.163 175.510 -0.111 0.000 1.611 220 N CA 0.354 53.308 53.050 -0.159 0.000 1.049 220 N CB 0.225 38.567 38.487 -0.242 0.000 1.342 220 N HN 0.386 nan 8.380 nan 0.000 0.497 221 S N -0.175 115.468 115.700 -0.096 0.000 2.453 221 S HA -0.060 4.359 4.470 -0.085 0.000 0.231 221 S C 1.193 175.797 174.600 0.007 0.000 1.005 221 S CA 0.653 58.832 58.200 -0.035 0.000 0.949 221 S CB -0.076 63.103 63.200 -0.035 0.000 0.774 221 S HN 0.322 nan 8.310 nan 0.000 0.510 222 E N 1.291 121.490 120.200 -0.002 0.000 2.338 222 E HA 0.145 4.444 4.350 -0.085 0.000 0.197 222 E C 0.437 177.039 176.600 0.003 0.000 1.007 222 E CA 0.379 56.781 56.400 0.003 0.000 0.849 222 E CB -0.443 29.263 29.700 0.010 0.000 0.774 222 E HN 0.251 nan 8.360 nan 0.000 0.506 223 M N -0.224 119.380 119.600 0.006 0.000 2.302 223 M HA -0.148 4.282 4.480 -0.085 0.000 0.200 223 M C 0.425 176.739 176.300 0.024 0.000 0.366 223 M CA 1.050 56.362 55.300 0.021 0.000 0.440 223 M CB -2.595 30.016 32.600 0.018 0.000 1.475 223 M HN 0.158 nan 8.290 nan 0.000 0.905 224 G N -0.075 108.743 108.800 0.029 0.000 2.507 224 G HA2 0.490 4.399 3.960 -0.085 0.000 0.271 224 G HA3 0.490 4.399 3.960 -0.085 0.000 0.271 224 G C 0.921 175.855 174.900 0.058 0.000 1.189 224 G CA -0.563 44.558 45.100 0.035 0.000 0.859 224 G HN 0.421 nan 8.290 nan 0.000 0.542 225 M N 0.616 120.248 119.600 0.054 0.000 2.313 225 M HA 0.176 4.605 4.480 -0.085 0.000 0.273 225 M C 0.861 177.198 176.300 0.062 0.000 1.049 225 M CA 0.141 55.485 55.300 0.073 0.000 1.004 225 M CB -0.306 32.337 32.600 0.072 0.000 1.461 225 M HN 0.683 nan 8.290 nan 0.000 0.514 226 T N -3.257 111.328 114.554 0.052 0.000 2.865 226 T HA 0.485 4.784 4.350 -0.085 0.000 0.294 226 T C 0.620 175.349 174.700 0.048 0.000 1.119 226 T CA -0.813 61.314 62.100 0.046 0.000 1.007 226 T CB 1.839 70.727 68.868 0.033 0.000 1.225 226 T HN -0.030 nan 8.240 nan 0.000 0.515 227 L N 0.943 122.188 121.223 0.038 0.000 2.012 227 L HA 0.049 4.338 4.340 -0.085 0.000 0.210 227 L C 2.410 179.297 176.870 0.028 0.000 1.073 227 L CA 2.137 56.995 54.840 0.031 0.000 0.748 227 L CB -1.231 40.838 42.059 0.017 0.000 0.891 227 L HN 0.852 nan 8.230 nan 0.000 0.431 228 E N 0.196 120.410 120.200 0.022 0.000 2.033 228 E HA -0.244 4.055 4.350 -0.085 0.000 0.199 228 E C 2.158 178.771 176.600 0.022 0.000 1.011 228 E CA 1.986 58.397 56.400 0.018 0.000 0.815 228 E CB -0.285 29.423 29.700 0.014 0.000 0.755 228 E HN 0.616 nan 8.360 nan 0.000 0.451 229 E N -0.311 119.904 120.200 0.025 0.000 2.110 229 E HA -0.155 4.144 4.350 -0.085 0.000 0.193 229 E C 1.936 178.557 176.600 0.035 0.000 0.988 229 E CA 1.073 57.488 56.400 0.025 0.000 0.804 229 E CB -0.157 29.558 29.700 0.024 0.000 0.745 229 E HN 0.289 nan 8.360 nan 0.000 0.458 230 M N 0.231 119.864 119.600 0.054 0.000 2.557 230 M HA -0.054 4.375 4.480 -0.085 0.000 0.259 230 M C 1.293 177.640 176.300 0.079 0.000 1.086 230 M CA 1.061 56.412 55.300 0.084 0.000 1.096 230 M CB 0.111 32.792 32.600 0.136 0.000 1.424 230 M HN 0.100 nan 8.290 nan 0.000 0.488 231 T N -4.138 110.444 114.554 0.046 0.000 3.200 231 T HA 0.210 4.509 4.350 -0.085 0.000 0.284 231 T C 1.189 175.901 174.700 0.020 0.000 1.009 231 T CA -0.494 61.624 62.100 0.031 0.000 0.907 231 T CB 0.310 69.188 68.868 0.016 0.000 1.120 231 T HN 0.180 nan 8.240 nan 0.000 0.534 232 K N 1.579 121.990 120.400 0.020 0.000 2.025 232 K HA 0.075 4.344 4.320 -0.085 0.000 0.207 232 K C 1.263 177.868 176.600 0.009 0.000 1.049 232 K CA 0.588 56.882 56.287 0.012 0.000 0.933 232 K CB -0.158 32.348 32.500 0.009 0.000 0.714 232 K HN 0.369 nan 8.250 nan 0.000 0.438 233 S N 0.636 116.342 115.700 0.011 0.000 2.580 233 S HA 0.022 4.441 4.470 -0.085 0.000 0.274 233 S C 0.721 175.327 174.600 0.009 0.000 1.329 233 S CA -0.266 57.939 58.200 0.008 0.000 1.036 233 S CB 1.018 64.224 63.200 0.010 0.000 0.919 233 S HN 0.208 nan 8.310 nan 0.000 0.515 234 E N 2.464 122.668 120.200 0.007 0.000 2.204 234 E HA 0.001 4.300 4.350 -0.085 0.000 0.194 234 E C 0.018 176.624 176.600 0.009 0.000 0.989 234 E CA 0.820 57.224 56.400 0.007 0.000 0.824 234 E CB 0.073 29.776 29.700 0.005 0.000 0.756 234 E HN 0.586 nan 8.360 nan 0.000 0.477 235 M N 0.255 119.863 119.600 0.013 0.000 2.446 235 M HA 0.240 4.670 4.480 -0.085 0.000 0.294 235 M C -0.678 175.634 176.300 0.020 0.000 1.158 235 M CA -0.618 54.693 55.300 0.018 0.000 0.899 235 M CB 2.557 35.171 32.600 0.023 0.000 1.687 235 M HN -0.162 nan 8.290 nan 0.000 0.455 236 D N 0.354 120.758 120.400 0.008 0.000 2.540 236 D HA 0.518 5.107 4.640 -0.085 0.000 0.229 236 D C -0.561 175.757 176.300 0.031 0.000 1.258 236 D CA 0.041 54.019 54.000 -0.038 0.000 1.158 236 D CB 0.674 41.400 40.800 -0.123 0.000 1.178 236 D HN 0.740 nan 8.370 nan 0.000 0.541 237 H N -2.438 116.657 119.070 0.041 0.000 2.948 237 H HA 0.543 5.048 4.556 -0.085 0.000 0.315 237 H C -1.640 173.693 175.328 0.008 0.000 1.360 237 H CA -0.834 55.231 56.048 0.028 0.000 1.125 237 H CB 1.005 30.810 29.762 0.071 0.000 1.844 237 H HN 0.075 nan 8.280 nan 0.000 0.529 238 V N 1.768 121.787 119.914 0.175 0.000 2.495 238 V HA 0.277 4.346 4.120 -0.085 0.000 0.298 238 V C -0.107 175.925 176.094 -0.103 0.000 1.031 238 V CA -0.802 61.535 62.300 0.062 0.000 0.871 238 V CB 1.715 33.529 31.823 -0.015 0.000 0.988 238 V HN 0.560 nan 8.190 nan 0.000 0.432 239 V N 5.058 124.841 119.914 -0.219 0.000 2.383 239 V HA 0.500 4.569 4.120 -0.085 0.000 0.275 239 V C -0.079 175.534 176.094 -0.802 0.000 1.036 239 V CA -0.725 61.135 62.300 -0.734 0.000 0.889 239 V CB 1.220 32.472 31.823 -0.951 0.000 0.985 239 V HN 0.508 nan 8.190 nan 0.000 0.459 240 V N 5.368 124.793 119.914 -0.816 0.000 2.407 240 V HA 0.467 4.537 4.120 -0.085 0.000 0.278 240 V C -0.350 175.416 176.094 -0.548 0.000 1.037 240 V CA -0.238 61.704 62.300 -0.597 0.000 0.900 240 V CB 1.057 32.420 31.823 -0.767 0.000 0.983 240 V HN 0.686 nan 8.190 nan 0.000 0.459 241 F N 3.157 123.009 119.950 -0.162 0.000 2.415 241 F HA 0.400 4.877 4.527 -0.083 0.000 0.348 241 F C 0.700 176.581 175.800 0.134 0.000 1.119 241 F CA -0.489 57.455 58.000 -0.092 0.000 1.069 241 F CB 1.017 39.809 39.000 -0.347 0.000 1.124 241 F HN 0.405 nan 8.300 nan 0.000 0.472 242 N N 4.491 123.366 118.700 0.291 0.000 2.469 242 N HA 0.140 4.829 4.740 -0.085 0.000 0.239 242 N C 0.866 176.400 175.510 0.041 0.000 1.053 242 N CA -0.032 53.079 53.050 0.103 0.000 0.937 242 N CB 0.370 38.709 38.487 -0.248 0.000 1.163 242 N HN 0.508 nan 8.380 nan 0.000 0.509 243 I N 2.237 122.798 120.570 -0.016 0.000 2.252 243 I HA -0.191 3.928 4.170 -0.085 0.000 0.245 243 I C 2.119 178.222 176.117 -0.023 0.000 1.102 243 I CA 0.828 62.143 61.300 0.025 0.000 1.385 243 I CB -1.452 36.624 38.000 0.128 0.000 1.064 243 I HN 0.532 nan 8.210 nan 0.000 0.414 244 A N 0.632 123.405 122.820 -0.079 0.000 1.908 244 A HA -0.204 4.066 4.320 -0.085 0.000 0.218 244 A C 2.192 179.773 177.584 -0.006 0.000 1.181 244 A CA 1.568 53.575 52.037 -0.048 0.000 0.627 244 A CB -0.474 18.469 19.000 -0.096 0.000 0.818 244 A HN 0.400 nan 8.150 nan 0.000 0.445 245 E N -0.358 119.861 120.200 0.031 0.000 2.152 245 E HA -0.089 4.210 4.350 -0.085 0.000 0.192 245 E C 1.992 178.718 176.600 0.209 0.000 0.983 245 E CA 0.897 57.381 56.400 0.141 0.000 0.818 245 E CB -0.306 29.502 29.700 0.181 0.000 0.758 245 E HN 0.747 nan 8.360 nan 0.000 0.467 246 I N 1.287 121.864 120.570 0.011 0.000 2.163 246 I HA -0.246 3.873 4.170 -0.085 0.000 0.240 246 I C 2.308 178.155 176.117 -0.450 0.000 1.081 246 I CA 1.131 62.171 61.300 -0.434 0.000 1.353 246 I CB -0.263 37.179 38.000 -0.930 0.000 1.054 246 I HN 0.028 nan 8.210 nan 0.000 0.407 247 E N 0.806 120.819 120.200 -0.312 0.000 2.097 247 E HA -0.319 3.980 4.350 -0.085 0.000 0.196 247 E C 2.144 178.713 176.600 -0.051 0.000 1.000 247 E CA 1.452 57.768 56.400 -0.140 0.000 0.804 247 E CB -0.153 29.563 29.700 0.026 0.000 0.740 247 E HN 0.367 nan 8.360 nan 0.000 0.454 248 K N 0.623 121.021 120.400 -0.002 0.000 2.026 248 K HA -0.163 4.106 4.320 -0.085 0.000 0.208 248 K C 2.173 178.813 176.600 0.067 0.000 1.048 248 K CA 1.231 57.544 56.287 0.043 0.000 0.929 248 K CB -0.123 32.415 32.500 0.063 0.000 0.713 248 K HN 0.092 nan 8.250 nan 0.000 0.439 249 A N 1.495 124.377 122.820 0.104 0.000 1.877 249 A HA -0.155 4.115 4.320 -0.085 0.000 0.216 249 A C 2.055 179.696 177.584 0.096 0.000 1.186 249 A CA 1.363 53.486 52.037 0.142 0.000 0.620 249 A CB -0.519 18.643 19.000 0.270 0.000 0.822 249 A HN 0.288 nan 8.150 nan 0.000 0.443 250 I N -0.058 120.504 120.570 -0.013 0.000 2.142 250 I HA -0.218 3.902 4.170 -0.085 0.000 0.240 250 I C 2.247 178.432 176.117 0.114 0.000 1.078 250 I CA 1.729 63.043 61.300 0.023 0.000 1.343 250 I CB -1.200 36.707 38.000 -0.155 0.000 1.046 250 I HN 0.364 nan 8.210 nan 0.000 0.405 251 K N 0.487 120.925 120.400 0.063 0.000 2.280 251 K HA -0.064 4.205 4.320 -0.085 0.000 0.202 251 K C 1.852 178.503 176.600 0.085 0.000 1.047 251 K CA 1.238 57.569 56.287 0.075 0.000 0.942 251 K CB -0.047 32.485 32.500 0.053 0.000 0.739 251 K HN 0.295 nan 8.250 nan 0.000 0.457 252 A N 0.079 122.952 122.820 0.089 0.000 2.238 252 A HA 0.219 4.488 4.320 -0.085 0.000 0.210 252 A C 1.211 178.841 177.584 0.078 0.000 1.179 252 A CA 0.686 52.768 52.037 0.075 0.000 0.827 252 A CB 0.050 19.089 19.000 0.065 0.000 0.856 252 A HN 0.345 nan 8.150 nan 0.000 0.488 253 G N -0.575 108.309 108.800 0.140 0.000 2.149 253 G HA2 -0.230 3.679 3.960 -0.085 0.000 0.235 253 G HA3 -0.230 3.679 3.960 -0.085 0.000 0.235 253 G C -0.098 174.744 174.900 -0.096 0.000 1.018 253 G CA 0.225 45.357 45.100 0.053 0.000 0.728 253 G HN 0.587 nan 8.290 nan 0.000 0.508 254 Q N -0.339 119.500 119.800 0.065 0.000 2.901 254 Q HA 0.570 4.859 4.340 -0.085 0.000 0.265 254 Q C -0.147 175.932 176.000 0.133 0.000 1.263 254 Q CA -0.530 55.305 55.803 0.054 0.000 1.088 254 Q CB 0.187 28.996 28.738 0.117 0.000 1.339 254 Q HN 0.843 nan 8.270 nan 0.000 0.546 255 Y N -2.733 117.578 120.300 0.018 0.000 2.689 255 Y HA 0.508 5.008 4.550 -0.084 0.000 0.333 255 Y C -1.187 174.721 175.900 0.013 0.000 1.208 255 Y CA -1.574 56.526 58.100 0.000 0.000 1.055 255 Y CB 1.140 39.581 38.460 -0.032 0.000 1.304 255 Y HN -0.002 nan 8.280 nan 0.000 0.455 256 E N 1.187 121.528 120.200 0.235 0.000 2.204 256 E HA 0.204 4.503 4.350 -0.085 0.000 0.276 256 E C -1.145 175.658 176.600 0.339 0.000 0.974 256 E CA -1.081 55.420 56.400 0.168 0.000 0.815 256 E CB 1.963 31.729 29.700 0.110 0.000 1.119 256 E HN 0.538 nan 8.360 nan 0.000 0.393 257 E N 3.463 123.809 120.200 0.244 0.000 2.194 257 E HA 0.200 4.499 4.350 -0.085 0.000 0.284 257 E C -1.002 175.664 176.600 0.110 0.000 1.035 257 E CA -0.245 56.283 56.400 0.214 0.000 0.836 257 E CB 0.493 30.309 29.700 0.193 0.000 1.070 257 E HN 0.427 nan 8.360 nan 0.000 0.401 258 I N 4.499 125.118 120.570 0.082 0.000 2.439 258 I HA 0.165 4.285 4.170 -0.085 0.000 0.285 258 I C -0.185 175.949 176.117 0.027 0.000 1.021 258 I CA -0.767 60.563 61.300 0.050 0.000 1.091 258 I CB 1.356 39.385 38.000 0.049 0.000 1.242 258 I HN 0.486 nan 8.210 nan 0.000 0.439 259 N N 4.980 123.693 118.700 0.021 0.000 2.740 259 N HA -0.196 4.494 4.740 -0.085 0.000 0.248 259 N C 0.928 176.437 175.510 -0.001 0.000 1.062 259 N CA 1.381 54.435 53.050 0.007 0.000 0.704 259 N CB -0.917 37.568 38.487 -0.003 0.000 0.968 259 N HN 1.209 nan 8.380 nan 0.000 0.547 260 G N -2.574 106.232 108.800 0.010 0.000 2.179 260 G HA2 -0.252 3.657 3.960 -0.085 0.000 0.260 260 G HA3 -0.252 3.657 3.960 -0.085 0.000 0.260 260 G C 0.063 174.955 174.900 -0.013 0.000 0.977 260 G CA 0.804 45.906 45.100 0.003 0.000 0.641 260 G HN 1.238 nan 8.290 nan 0.000 0.533 261 V N -0.320 119.584 119.914 -0.018 0.000 2.815 261 V HA 0.787 4.856 4.120 -0.085 0.000 0.314 261 V C -0.059 175.999 176.094 -0.060 0.000 1.064 261 V CA -1.146 61.119 62.300 -0.058 0.000 0.952 261 V CB 1.533 33.306 31.823 -0.083 0.000 1.020 261 V HN 0.226 nan 8.190 nan 0.000 0.439 262 K N 4.453 124.745 120.400 -0.180 0.000 2.310 262 K HA 0.528 4.798 4.320 -0.085 0.000 0.290 262 K C -1.073 175.428 176.600 -0.165 0.000 1.077 262 K CA -0.279 55.758 56.287 -0.418 0.000 0.922 262 K CB 1.271 33.211 32.500 -0.935 0.000 1.057 262 K HN 0.563 nan 8.250 nan 0.000 0.479 263 V N 4.150 124.072 119.914 0.014 0.000 2.448 263 V HA 0.264 4.334 4.120 -0.085 0.000 0.295 263 V C 0.102 176.235 176.094 0.063 0.000 1.025 263 V CA -1.002 61.325 62.300 0.044 0.000 0.859 263 V CB 1.411 33.274 31.823 0.067 0.000 0.988 263 V HN 0.569 nan 8.190 nan 0.000 0.431 264 V N 0.658 120.542 119.914 -0.050 0.000 2.975 264 V HA 0.743 4.812 4.120 -0.085 0.000 0.318 264 V C -0.645 175.451 176.094 0.003 0.000 1.077 264 V CA -0.649 61.583 62.300 -0.113 0.000 1.000 264 V CB 2.123 33.575 31.823 -0.618 0.000 1.066 264 V HN 0.760 nan 8.190 nan 0.000 0.452 265 D N 1.849 122.345 120.400 0.159 0.000 2.427 265 D HA 0.540 5.130 4.640 -0.085 0.000 0.226 265 D C 0.677 177.186 176.300 0.348 0.000 1.076 265 D CA 0.167 54.299 54.000 0.220 0.000 0.849 265 D CB 1.251 42.159 40.800 0.180 0.000 1.052 265 D HN 0.914 nan 8.370 nan 0.000 0.515 266 G N 3.371 112.362 108.800 0.319 0.000 3.337 266 G HA2 0.039 3.948 3.960 -0.085 0.000 0.246 266 G HA3 0.039 3.948 3.960 -0.085 0.000 0.246 266 G C 0.732 175.813 174.900 0.302 0.000 1.131 266 G CA -0.346 44.970 45.100 0.359 0.000 0.773 266 G HN 0.307 nan 8.290 nan 0.000 0.544 267 R N 0.156 120.785 120.500 0.215 0.000 2.738 267 R HA 0.206 4.496 4.340 -0.085 0.000 0.268 267 R C 1.182 177.497 176.300 0.026 0.000 1.062 267 R CA -0.090 56.082 56.100 0.120 0.000 1.158 267 R CB 0.796 31.134 30.300 0.064 0.000 1.046 267 R HN 0.071 nan 8.270 nan 0.000 0.493 268 K N 1.682 121.967 120.400 -0.193 0.000 2.032 268 K HA -0.217 4.052 4.320 -0.085 0.000 0.209 268 K C 1.833 178.351 176.600 -0.136 0.000 1.048 268 K CA 1.927 58.040 56.287 -0.291 0.000 0.927 268 K CB -0.006 32.212 32.500 -0.470 0.000 0.712 268 K HN 0.646 nan 8.250 nan 0.000 0.441 269 E N 1.037 121.176 120.200 -0.102 0.000 2.268 269 E HA -0.141 4.158 4.350 -0.085 0.000 0.195 269 E C 1.730 178.308 176.600 -0.036 0.000 0.995 269 E CA 1.190 57.550 56.400 -0.067 0.000 0.836 269 E CB -0.117 29.551 29.700 -0.052 0.000 0.763 269 E HN 0.262 nan 8.360 nan 0.000 0.491 270 A N 1.802 124.615 122.820 -0.010 0.000 2.015 270 A HA -0.124 4.145 4.320 -0.085 0.000 0.219 270 A C 1.143 178.718 177.584 -0.016 0.000 1.163 270 A CA 1.256 53.301 52.037 0.013 0.000 0.646 270 A CB -0.472 18.569 19.000 0.069 0.000 0.806 270 A HN 0.318 nan 8.150 nan 0.000 0.448 271 K N -0.031 120.347 120.400 -0.038 0.000 3.069 271 K HA -0.159 4.110 4.320 -0.085 0.000 0.267 271 K C 0.368 176.908 176.600 -0.100 0.000 1.082 271 K CA 0.454 56.699 56.287 -0.069 0.000 0.782 271 K CB -2.289 30.172 32.500 -0.064 0.000 1.230 271 K HN 0.784 nan 8.250 nan 0.000 0.488 272 S N -0.568 115.067 115.700 -0.109 0.000 2.661 272 S HA 0.391 4.810 4.470 -0.085 0.000 0.265 272 S C 0.986 175.405 174.600 -0.301 0.000 1.225 272 S CA -0.847 57.195 58.200 -0.262 0.000 0.986 272 S CB 0.971 64.005 63.200 -0.276 0.000 1.008 272 S HN 0.276 nan 8.310 nan 0.000 0.565 273 L N 0.240 121.150 121.223 -0.522 0.000 2.611 273 L HA 0.258 4.548 4.340 -0.085 0.000 0.229 273 L C 0.768 177.612 176.870 -0.044 0.000 1.137 273 L CA 0.060 54.761 54.840 -0.231 0.000 0.901 273 L CB -0.350 41.603 42.059 -0.177 0.000 1.098 273 L HN 0.621 nan 8.230 nan 0.000 0.456 274 F N -0.787 119.261 119.950 0.164 0.000 2.387 274 F HA 0.051 4.527 4.527 -0.084 0.000 0.294 274 F C 1.456 177.387 175.800 0.219 0.000 1.093 274 F CA -0.088 58.001 58.000 0.148 0.000 1.420 274 F CB -0.641 38.409 39.000 0.083 0.000 1.086 274 F HN -0.018 nan 8.300 nan 0.000 0.531 275 T N -0.732 113.979 114.554 0.261 0.000 2.893 275 T HA 0.711 5.010 4.350 -0.085 0.000 0.293 275 T C -0.529 173.927 174.700 -0.407 0.000 1.027 275 T CA -1.023 61.003 62.100 -0.123 0.000 0.988 275 T CB 2.838 71.508 68.868 -0.331 0.000 1.043 275 T HN -0.161 nan 8.240 nan 0.000 0.461 276 R N 1.404 121.482 120.500 -0.704 0.000 2.686 276 R HA 0.399 4.688 4.340 -0.085 0.000 0.286 276 R C -1.623 174.209 176.300 -0.780 0.000 0.969 276 R CA -0.749 54.887 56.100 -0.774 0.000 0.898 276 R CB 1.895 31.561 30.300 -1.056 0.000 1.183 276 R HN 0.755 nan 8.270 nan 0.000 0.456 277 Y N 2.296 122.315 120.300 -0.469 0.000 2.356 277 Y HA 0.442 4.942 4.550 -0.084 0.000 0.334 277 Y C 0.509 176.225 175.900 -0.306 0.000 0.958 277 Y CA -0.480 57.352 58.100 -0.446 0.000 1.196 277 Y CB 1.146 39.288 38.460 -0.531 0.000 1.137 277 Y HN 0.335 nan 8.280 nan 0.000 0.485 278 I N 6.640 127.123 120.570 -0.145 0.000 2.307 278 I HA 0.305 4.424 4.170 -0.085 0.000 0.289 278 I C -2.391 173.735 176.117 0.016 0.000 1.021 278 I CA -2.366 58.880 61.300 -0.089 0.000 1.224 278 I CB 1.201 39.121 38.000 -0.133 0.000 1.376 278 I HN 0.329 nan 8.210 nan 0.000 0.470 279 P HA 0.125 nan 4.420 nan 0.000 0.263 279 P C -0.829 176.495 177.300 0.041 0.000 1.195 279 P CA 0.379 63.514 63.100 0.059 0.000 0.762 279 P CB 0.353 32.071 31.700 0.030 0.000 0.799 280 I N 1.894 122.494 120.570 0.050 0.000 2.607 280 I HA 0.443 4.563 4.170 -0.085 0.000 0.290 280 I C 0.087 176.216 176.117 0.020 0.000 1.129 280 I CA -1.124 60.192 61.300 0.026 0.000 1.042 280 I CB 1.960 39.974 38.000 0.024 0.000 1.242 280 I HN 0.257 nan 8.210 nan 0.000 0.421 281 A N 5.221 128.047 122.820 0.011 0.000 2.340 281 A HA 0.627 4.896 4.320 -0.085 0.000 0.268 281 A C -0.178 177.409 177.584 0.005 0.000 1.100 281 A CA -0.277 51.764 52.037 0.007 0.000 0.803 281 A CB 0.511 19.513 19.000 0.003 0.000 1.043 281 A HN 0.743 nan 8.150 nan 0.000 0.488 282 N N 1.166 119.869 118.700 0.005 0.000 2.519 282 N HA 0.169 4.859 4.740 -0.085 0.000 0.291 282 N C -1.076 174.442 175.510 0.012 0.000 1.107 282 N CA -0.357 52.697 53.050 0.007 0.000 0.904 282 N CB 0.666 39.153 38.487 0.000 0.000 1.500 282 N HN 0.567 nan 8.380 nan 0.000 0.510 283 N N 1.188 119.911 118.700 0.037 0.000 2.714 283 N HA -0.131 4.559 4.740 -0.085 0.000 0.253 283 N C -2.617 172.941 175.510 0.079 0.000 1.024 283 N CA 0.492 53.592 53.050 0.084 0.000 0.726 283 N CB -0.660 37.845 38.487 0.029 0.000 0.908 283 N HN 0.547 nan 8.380 nan 0.000 0.542 284 P HA -0.045 nan 4.420 nan 0.000 0.266 284 P C 0.387 177.789 177.300 0.170 0.000 1.193 284 P CA 0.573 63.726 63.100 0.087 0.000 0.770 284 P CB 1.015 32.751 31.700 0.061 0.000 0.836 285 H N 1.725 120.801 119.070 0.009 0.000 4.375 285 H HA 0.342 4.848 4.556 -0.084 0.000 0.127 285 H C 0.772 176.115 175.328 0.025 0.000 1.246 285 H CA 0.736 56.788 56.048 0.006 0.000 1.022 285 H CB -0.255 29.430 29.762 -0.128 0.000 1.472 285 H HN 0.483 nan 8.280 nan 0.000 0.308 286 G N 0.159 108.836 108.800 -0.205 0.000 2.432 286 G HA2 0.302 4.212 3.960 -0.085 0.000 0.239 286 G HA3 0.302 4.212 3.960 -0.085 0.000 0.239 286 G C -0.734 174.215 174.900 0.082 0.000 1.291 286 G CA 0.279 45.300 45.100 -0.130 0.000 0.863 286 G HN 0.564 nan 8.290 nan 0.000 0.560 287 C N 3.012 122.415 119.300 0.170 0.000 2.654 287 C HA 0.549 4.958 4.460 -0.085 0.000 0.315 287 C C -0.413 174.736 174.990 0.265 0.000 1.054 287 C CA -1.222 57.912 59.018 0.194 0.000 1.419 287 C CB -1.233 26.624 27.740 0.195 0.000 1.889 287 C HN 0.748 nan 8.230 nan 0.000 0.447 288 N N 4.364 123.244 118.700 0.299 0.000 2.491 288 N HA 0.453 5.142 4.740 -0.085 0.000 0.274 288 N C -0.671 175.123 175.510 0.473 0.000 1.023 288 N CA -0.401 52.904 53.050 0.425 0.000 0.902 288 N CB 1.496 40.250 38.487 0.445 0.000 1.267 288 N HN 0.593 nan 8.380 nan 0.000 0.503 289 M N 3.055 122.879 119.600 0.373 0.000 2.184 289 M HA 0.414 4.844 4.480 -0.085 0.000 0.351 289 M C -0.290 175.994 176.300 -0.027 0.000 1.395 289 M CA -0.272 55.157 55.300 0.214 0.000 1.117 289 M CB 0.336 33.105 32.600 0.282 0.000 1.708 289 M HN 0.610 nan 8.290 nan 0.000 0.468 290 A N 7.754 130.285 122.820 -0.483 0.000 2.371 290 A HA 0.559 4.828 4.320 -0.085 0.000 0.257 290 A C -1.840 175.517 177.584 -0.379 0.000 1.089 290 A CA -1.176 50.166 52.037 -1.158 0.000 0.794 290 A CB -0.302 18.087 19.000 -1.018 0.000 1.029 290 A HN 0.790 nan 8.150 nan 0.000 0.488 291 P HA -0.066 nan 4.420 nan 0.000 0.242 291 P C 0.040 177.127 177.300 -0.356 0.000 1.197 291 P CA 0.930 63.874 63.100 -0.259 0.000 0.765 291 P CB -0.106 31.550 31.700 -0.073 0.000 0.936 292 D N -0.246 119.987 120.400 -0.279 0.000 2.371 292 D HA -0.128 4.462 4.640 -0.085 0.000 0.221 292 D C 0.914 177.046 176.300 -0.281 0.000 0.986 292 D CA 0.147 54.014 54.000 -0.222 0.000 0.899 292 D CB -0.514 40.223 40.800 -0.106 0.000 0.902 292 D HN 0.062 nan 8.370 nan 0.000 0.530 293 R N -1.492 118.799 120.500 -0.348 0.000 3.840 293 R HA -0.193 4.097 4.340 -0.085 0.000 0.464 293 R C 0.880 177.084 176.300 -0.159 0.000 0.986 293 R CA 1.506 57.453 56.100 -0.255 0.000 1.305 293 R CB -1.560 28.555 30.300 -0.307 0.000 1.950 293 R HN 0.299 nan 8.270 nan 0.000 0.526 294 K N -0.383 119.846 120.400 -0.285 0.000 2.424 294 K HA 0.165 4.434 4.320 -0.085 0.000 0.198 294 K C 0.178 176.457 176.600 -0.535 0.000 1.190 294 K CA 0.219 56.222 56.287 -0.474 0.000 0.935 294 K CB 0.574 32.641 32.500 -0.723 0.000 1.087 294 K HN 0.165 nan 8.250 nan 0.000 0.524 295 H N 0.904 119.888 119.070 -0.144 0.000 2.511 295 H HA 0.251 4.757 4.556 -0.085 0.000 0.328 295 H C -1.070 174.184 175.328 -0.123 0.000 1.044 295 H CA -0.866 55.099 56.048 -0.139 0.000 1.212 295 H CB 1.705 31.400 29.762 -0.113 0.000 1.428 295 H HN -0.074 nan 8.280 nan 0.000 0.483 296 L N 3.839 125.067 121.223 0.009 0.000 2.280 296 L HA 0.310 4.599 4.340 -0.085 0.000 0.287 296 L C -0.716 176.213 176.870 0.098 0.000 1.023 296 L CA -0.449 54.379 54.840 -0.021 0.000 0.819 296 L CB 0.483 42.377 42.059 -0.274 0.000 1.212 296 L HN 0.604 nan 8.230 nan 0.000 0.420 297 C N 5.227 124.670 119.300 0.238 0.000 2.246 297 C HA 0.523 4.933 4.460 -0.085 0.000 0.329 297 C C 0.157 175.270 174.990 0.205 0.000 1.221 297 C CA -0.959 58.233 59.018 0.290 0.000 1.697 297 C CB 0.218 28.244 27.740 0.477 0.000 2.312 297 C HN 0.550 nan 8.230 nan 0.000 0.509 298 V N 4.356 124.346 119.914 0.126 0.000 2.364 298 V HA 0.484 4.553 4.120 -0.085 0.000 0.272 298 V C 0.739 176.875 176.094 0.071 0.000 1.036 298 V CA -0.216 62.136 62.300 0.087 0.000 0.880 298 V CB 0.939 32.789 31.823 0.045 0.000 0.991 298 V HN 0.983 nan 8.190 nan 0.000 0.460 299 A N 3.839 126.700 122.820 0.069 0.000 2.409 299 A HA 0.555 4.824 4.320 -0.085 0.000 0.267 299 A C 1.448 179.045 177.584 0.022 0.000 1.127 299 A CA 0.299 52.358 52.037 0.037 0.000 0.795 299 A CB 0.606 19.615 19.000 0.016 0.000 1.061 299 A HN 1.056 nan 8.150 nan 0.000 0.502 300 G N 0.874 109.672 108.800 -0.003 0.000 2.813 300 G HA2 0.079 3.988 3.960 -0.085 0.000 0.209 300 G HA3 0.079 3.988 3.960 -0.085 0.000 0.209 300 G C 1.043 175.935 174.900 -0.013 0.000 1.150 300 G CA 0.721 45.816 45.100 -0.007 0.000 0.785 300 G HN 1.072 nan 8.290 nan 0.000 0.535 301 K N -1.103 119.282 120.400 -0.025 0.000 10.611 301 K HA -0.344 3.925 4.320 -0.085 0.000 0.501 301 K C 1.732 178.298 176.600 -0.057 0.000 0.444 301 K CA 2.359 58.607 56.287 -0.065 0.000 1.786 301 K CB -1.411 31.025 32.500 -0.107 0.000 0.803 301 K HN 0.235 nan 8.250 nan 0.000 1.210 302 L N 0.712 121.903 121.223 -0.053 0.000 2.554 302 L HA 0.128 4.417 4.340 -0.085 0.000 0.226 302 L C 0.996 177.853 176.870 -0.021 0.000 1.137 302 L CA 0.182 54.998 54.840 -0.038 0.000 0.863 302 L CB 0.358 42.393 42.059 -0.040 0.000 0.985 302 L HN 0.206 nan 8.230 nan 0.000 0.451 303 S N 1.021 116.709 115.700 -0.021 0.000 2.462 303 S HA 0.378 4.797 4.470 -0.085 0.000 0.294 303 S C -2.091 172.492 174.600 -0.028 0.000 1.144 303 S CA -1.522 56.666 58.200 -0.020 0.000 1.088 303 S CB 1.167 64.356 63.200 -0.018 0.000 1.009 303 S HN -0.079 nan 8.310 nan 0.000 0.484 304 P HA 0.161 nan 4.420 nan 0.000 0.246 304 P C -0.255 177.001 177.300 -0.073 0.000 1.686 304 P CA -0.006 63.070 63.100 -0.039 0.000 0.867 304 P CB -0.926 30.755 31.700 -0.031 0.000 1.733 305 T N -3.763 110.742 114.554 -0.081 0.000 2.883 305 T HA 0.581 4.880 4.350 -0.085 0.000 0.296 305 T C -0.657 173.966 174.700 -0.129 0.000 1.117 305 T CA -0.834 61.191 62.100 -0.125 0.000 1.006 305 T CB 1.660 70.472 68.868 -0.094 0.000 1.191 305 T HN -0.202 nan 8.240 nan 0.000 0.508 306 V N 1.114 120.909 119.914 -0.198 0.000 2.628 306 V HA 0.655 4.724 4.120 -0.085 0.000 0.306 306 V C -0.057 175.968 176.094 -0.114 0.000 1.045 306 V CA -0.647 61.579 62.300 -0.122 0.000 0.905 306 V CB 2.184 33.939 31.823 -0.114 0.000 0.997 306 V HN 1.167 nan 8.190 nan 0.000 0.436 307 T N 3.590 118.118 114.554 -0.044 0.000 2.797 307 T HA 0.571 4.871 4.350 -0.085 0.000 0.279 307 T C -0.498 174.193 174.700 -0.014 0.000 0.991 307 T CA -0.348 61.712 62.100 -0.067 0.000 0.979 307 T CB 1.503 70.340 68.868 -0.052 0.000 0.943 307 T HN 0.354 nan 8.240 nan 0.000 0.444 308 V N 5.219 125.102 119.914 -0.052 0.000 2.384 308 V HA 0.461 4.530 4.120 -0.085 0.000 0.287 308 V C -0.189 175.899 176.094 -0.010 0.000 1.020 308 V CA -0.809 61.502 62.300 0.018 0.000 0.850 308 V CB 1.030 32.871 31.823 0.030 0.000 0.987 308 V HN 0.713 nan 8.190 nan 0.000 0.436 309 L N 3.642 124.879 121.223 0.024 0.000 2.325 309 L HA 0.606 4.895 4.340 -0.085 0.000 0.278 309 L C -0.245 176.599 176.870 -0.043 0.000 1.023 309 L CA -0.550 54.293 54.840 0.005 0.000 0.811 309 L CB 1.696 43.797 42.059 0.071 0.000 1.249 309 L HN 0.527 nan 8.230 nan 0.000 0.431 310 D N 1.380 121.705 120.400 -0.124 0.000 2.329 310 D HA 0.159 4.748 4.640 -0.085 0.000 0.232 310 D C 0.699 176.603 176.300 -0.661 0.000 1.088 310 D CA -0.500 53.342 54.000 -0.264 0.000 0.835 310 D CB 2.117 42.845 40.800 -0.120 0.000 1.078 310 D HN 0.334 nan 8.370 nan 0.000 0.495 311 V N 2.144 121.575 119.914 -0.806 0.000 3.380 311 V HA -0.055 4.014 4.120 -0.085 0.000 0.268 311 V C 1.702 177.384 176.094 -0.686 0.000 1.168 311 V CA 1.709 63.195 62.300 -1.356 0.000 1.156 311 V CB -1.158 30.279 31.823 -0.643 0.000 0.785 311 V HN 0.660 nan 8.190 nan 0.000 0.487 312 T N -2.354 111.986 114.554 -0.356 0.000 3.055 312 T HA 0.021 4.320 4.350 -0.085 0.000 0.265 312 T C 1.611 176.271 174.700 -0.066 0.000 1.111 312 T CA 1.015 63.049 62.100 -0.110 0.000 1.118 312 T CB -0.410 68.403 68.868 -0.092 0.000 0.909 312 T HN 0.568 nan 8.240 nan 0.000 0.501 313 K N -0.201 120.095 120.400 -0.173 0.000 2.459 313 K HA 0.195 4.464 4.320 -0.085 0.000 0.193 313 K C 1.183 177.850 176.600 0.111 0.000 1.030 313 K CA 0.117 56.384 56.287 -0.032 0.000 1.026 313 K CB -0.089 32.391 32.500 -0.034 0.000 0.809 313 K HN 0.265 nan 8.250 nan 0.000 0.504 314 F N 2.112 122.019 119.950 -0.072 0.000 2.113 314 F HA -0.156 4.320 4.527 -0.085 0.000 0.297 314 F C 1.949 177.820 175.800 0.117 0.000 1.103 314 F CA 0.730 58.623 58.000 -0.178 0.000 1.248 314 F CB -0.902 37.614 39.000 -0.808 0.000 0.999 314 F HN 0.032 nan 8.300 nan 0.000 0.475 315 D N 0.335 121.055 120.400 0.533 0.000 2.157 315 D HA -0.224 4.366 4.640 -0.085 0.000 0.191 315 D C 2.278 178.881 176.300 0.505 0.000 1.004 315 D CA 1.765 56.146 54.000 0.636 0.000 0.854 315 D CB -0.443 40.666 40.800 0.514 0.000 0.936 315 D HN 0.228 nan 8.370 nan 0.000 0.446 316 A N 0.207 123.219 122.820 0.321 0.000 2.067 316 A HA -0.077 4.192 4.320 -0.085 0.000 0.219 316 A C 2.436 180.102 177.584 0.137 0.000 1.158 316 A CA 0.541 52.709 52.037 0.218 0.000 0.661 316 A CB -0.479 18.607 19.000 0.143 0.000 0.801 316 A HN 0.245 nan 8.150 nan 0.000 0.452 317 L N -2.100 119.194 121.223 0.118 0.000 2.046 317 L HA -0.167 4.122 4.340 -0.085 0.000 0.208 317 L C 2.396 179.139 176.870 -0.212 0.000 1.077 317 L CA 1.436 56.224 54.840 -0.087 0.000 0.747 317 L CB -0.628 41.296 42.059 -0.225 0.000 0.896 317 L HN 0.401 nan 8.230 nan 0.000 0.432 318 F N -1.531 118.265 119.950 -0.256 0.000 2.187 318 F HA -0.129 4.347 4.527 -0.084 0.000 0.295 318 F C 2.070 177.530 175.800 -0.567 0.000 1.091 318 F CA 1.290 58.958 58.000 -0.554 0.000 1.308 318 F CB -0.411 38.026 39.000 -0.937 0.000 1.030 318 F HN -0.074 nan 8.300 nan 0.000 0.487 319 Y N -1.610 118.830 120.300 0.233 0.000 2.559 319 Y HA 0.111 4.610 4.550 -0.085 0.000 0.279 319 Y C 1.380 177.332 175.900 0.086 0.000 1.117 319 Y CA 0.077 58.262 58.100 0.143 0.000 1.263 319 Y CB 0.128 38.675 38.460 0.145 0.000 1.230 319 Y HN -0.129 nan 8.280 nan 0.000 0.528 320 D N 0.319 120.845 120.400 0.211 0.000 2.388 320 D HA 0.022 4.611 4.640 -0.085 0.000 0.221 320 D C -0.585 175.754 176.300 0.065 0.000 1.133 320 D CA 0.083 54.160 54.000 0.128 0.000 0.831 320 D CB -0.290 40.585 40.800 0.126 0.000 0.962 320 D HN 0.177 nan 8.370 nan 0.000 0.502 321 N N 0.977 119.696 118.700 0.031 0.000 2.556 321 N HA -0.206 4.483 4.740 -0.085 0.000 0.288 321 N C -1.146 174.356 175.510 -0.012 0.000 1.226 321 N CA 0.581 53.622 53.050 -0.014 0.000 0.719 321 N CB -0.305 38.178 38.487 -0.007 0.000 0.923 321 N HN 0.292 nan 8.380 nan 0.000 0.544 322 A N 1.844 124.647 122.820 -0.027 0.000 2.384 322 A HA 0.593 4.862 4.320 -0.085 0.000 0.312 322 A C -0.235 177.323 177.584 -0.044 0.000 1.113 322 A CA -0.805 51.221 52.037 -0.018 0.000 0.779 322 A CB 0.933 19.938 19.000 0.008 0.000 1.307 322 A HN 0.431 nan 8.150 nan 0.000 0.436 323 E N 1.544 121.726 120.200 -0.030 0.000 2.376 323 E HA 0.105 4.404 4.350 -0.085 0.000 0.266 323 E C -2.236 174.338 176.600 -0.043 0.000 1.009 323 E CA -1.234 55.144 56.400 -0.038 0.000 0.902 323 E CB 0.296 29.984 29.700 -0.019 0.000 0.972 323 E HN 0.241 nan 8.360 nan 0.000 0.439 324 P HA -0.164 nan 4.420 nan 0.000 0.216 324 P C 1.166 178.443 177.300 -0.039 0.000 1.153 324 P CA 1.153 64.200 63.100 -0.087 0.000 0.858 324 P CB 0.170 31.806 31.700 -0.106 0.000 0.789 325 R N 0.029 120.520 120.500 -0.016 0.000 2.249 325 R HA -0.065 4.225 4.340 -0.085 0.000 0.230 325 R C 2.165 178.488 176.300 0.038 0.000 1.121 325 R CA 1.474 57.583 56.100 0.015 0.000 0.997 325 R CB -1.543 28.773 30.300 0.027 0.000 0.867 325 R HN 0.369 nan 8.270 nan 0.000 0.465 326 S N 0.227 115.946 115.700 0.031 0.000 2.420 326 S HA -0.137 4.282 4.470 -0.085 0.000 0.237 326 S C 2.011 176.646 174.600 0.058 0.000 1.023 326 S CA 1.141 59.368 58.200 0.046 0.000 0.991 326 S CB -0.132 63.088 63.200 0.033 0.000 0.792 326 S HN 0.343 nan 8.310 nan 0.000 0.488 327 A N 1.044 123.904 122.820 0.066 0.000 2.119 327 A HA 0.386 4.655 4.320 -0.085 0.000 0.216 327 A C 0.969 178.580 177.584 0.045 0.000 1.152 327 A CA 0.224 52.309 52.037 0.080 0.000 0.708 327 A CB -0.466 18.666 19.000 0.219 0.000 0.805 327 A HN 0.407 nan 8.150 nan 0.000 0.460 328 V N 1.470 121.404 119.914 0.033 0.000 2.485 328 V HA 0.110 4.179 4.120 -0.085 0.000 0.287 328 V C 1.440 177.508 176.094 -0.043 0.000 1.022 328 V CA 0.705 62.982 62.300 -0.038 0.000 1.067 328 V CB 0.971 32.757 31.823 -0.062 0.000 0.967 328 V HN 0.453 nan 8.190 nan 0.000 0.479 329 V N 1.688 121.537 119.914 -0.109 0.000 3.645 329 V HA 0.776 4.845 4.120 -0.085 0.000 0.275 329 V C 0.563 176.507 176.094 -0.249 0.000 1.356 329 V CA 0.674 62.943 62.300 -0.052 0.000 1.051 329 V CB 0.065 31.920 31.823 0.053 0.000 0.828 329 V HN 0.913 nan 8.190 nan 0.000 0.441 330 A N 0.144 122.655 122.820 -0.515 0.000 2.602 330 A HA 0.860 5.129 4.320 -0.085 0.000 0.290 330 A C -0.708 176.482 177.584 -0.656 0.000 1.114 330 A CA -0.141 51.516 52.037 -0.633 0.000 0.683 330 A CB 1.875 20.781 19.000 -0.158 0.000 1.281 330 A HN 0.273 nan 8.150 nan 0.000 0.416 331 E N 0.672 120.602 120.200 -0.450 0.000 3.364 331 E HA 0.238 4.537 4.350 -0.085 0.000 0.305 331 E C -2.821 173.689 176.600 -0.149 0.000 1.141 331 E CA -1.007 55.239 56.400 -0.257 0.000 1.079 331 E CB 0.799 30.376 29.700 -0.204 0.000 1.343 331 E HN 0.543 nan 8.360 nan 0.000 0.391 332 P HA 0.047 nan 4.420 nan 0.000 0.271 332 P C -0.500 176.651 177.300 -0.249 0.000 1.216 332 P CA -0.086 62.863 63.100 -0.251 0.000 0.776 332 P CB 0.998 32.426 31.700 -0.454 0.000 0.881 333 E N 2.432 122.536 120.200 -0.159 0.000 2.152 333 E HA 0.133 4.433 4.350 -0.085 0.000 0.285 333 E C 0.301 176.803 176.600 -0.164 0.000 1.043 333 E CA -0.293 56.026 56.400 -0.135 0.000 0.839 333 E CB 0.185 29.840 29.700 -0.074 0.000 1.069 333 E HN 0.421 nan 8.360 nan 0.000 0.399 334 L N 3.673 124.782 121.223 -0.191 0.000 2.470 334 L HA 0.393 4.682 4.340 -0.085 0.000 0.219 334 L C 1.068 177.881 176.870 -0.095 0.000 1.071 334 L CA 0.521 55.243 54.840 -0.196 0.000 0.850 334 L CB 0.311 42.199 42.059 -0.284 0.000 1.040 334 L HN 0.786 nan 8.230 nan 0.000 0.475 335 G N -0.190 108.568 108.800 -0.069 0.000 2.346 335 G HA2 0.011 3.920 3.960 -0.085 0.000 0.294 335 G HA3 0.011 3.920 3.960 -0.085 0.000 0.294 335 G C -1.486 173.406 174.900 -0.014 0.000 1.294 335 G CA -0.973 44.110 45.100 -0.028 0.000 0.962 335 G HN -0.147 nan 8.290 nan 0.000 0.508 336 L N 1.398 122.627 121.223 0.011 0.000 2.290 336 L HA 0.491 4.781 4.340 -0.085 0.000 0.284 336 L C 1.432 178.336 176.870 0.058 0.000 1.078 336 L CA 1.003 55.859 54.840 0.027 0.000 0.815 336 L CB 0.749 42.829 42.059 0.035 0.000 1.162 336 L HN 2.223 nan 8.230 nan 0.000 0.435 337 G N 3.961 112.791 108.800 0.050 0.000 2.291 337 G HA2 -0.153 3.756 3.960 -0.085 0.000 0.271 337 G HA3 -0.153 3.756 3.960 -0.085 0.000 0.271 337 G C -2.606 172.333 174.900 0.064 0.000 1.099 337 G CA -0.977 44.167 45.100 0.074 0.000 0.919 337 G HN 0.416 nan 8.290 nan 0.000 0.496 338 P HA 0.344 nan 4.420 nan 0.000 0.271 338 P C 1.060 178.360 177.300 -0.000 0.000 1.233 338 P CA -0.116 62.998 63.100 0.022 0.000 0.764 338 P CB 0.797 32.492 31.700 -0.009 0.000 0.825 339 L N 2.217 123.446 121.223 0.009 0.000 2.433 339 L HA 0.218 4.508 4.340 -0.085 0.000 0.200 339 L C 0.956 177.615 176.870 -0.353 0.000 1.059 339 L CA 0.605 55.379 54.840 -0.110 0.000 0.835 339 L CB -0.089 41.933 42.059 -0.062 0.000 1.076 339 L HN 0.464 nan 8.230 nan 0.000 0.481 340 H N -1.062 118.074 119.070 0.109 0.000 2.977 340 H HA 0.491 4.996 4.556 -0.084 0.000 0.350 340 H C -1.136 174.252 175.328 0.101 0.000 1.238 340 H CA -0.440 55.662 56.048 0.090 0.000 1.124 340 H CB 2.335 32.125 29.762 0.048 0.000 1.866 340 H HN -0.194 nan 8.280 nan 0.000 0.550 341 T N 0.876 115.552 114.554 0.203 0.000 2.886 341 T HA 0.649 4.948 4.350 -0.085 0.000 0.292 341 T C -0.481 174.072 174.700 -0.244 0.000 1.012 341 T CA -0.653 61.450 62.100 0.005 0.000 0.982 341 T CB 1.917 70.793 68.868 0.013 0.000 1.018 341 T HN 0.715 nan 8.240 nan 0.000 0.451 342 A N 2.422 125.060 122.820 -0.304 0.000 2.354 342 A HA 0.979 5.248 4.320 -0.085 0.000 0.321 342 A C -1.479 175.821 177.584 -0.472 0.000 1.125 342 A CA -0.747 51.095 52.037 -0.325 0.000 0.799 342 A CB 0.943 19.941 19.000 -0.003 0.000 1.293 342 A HN 0.707 nan 8.150 nan 0.000 0.452 343 F N 0.560 120.646 119.950 0.227 0.000 2.551 343 F HA 0.451 4.927 4.527 -0.085 0.000 0.316 343 F C 0.156 176.073 175.800 0.195 0.000 1.089 343 F CA -0.738 57.377 58.000 0.191 0.000 0.915 343 F CB 2.000 41.063 39.000 0.106 0.000 1.186 343 F HN 0.731 nan 8.300 nan 0.000 0.456 344 D N 0.355 121.003 120.400 0.413 0.000 2.506 344 D HA 0.346 4.935 4.640 -0.085 0.000 0.272 344 D C 1.094 177.504 176.300 0.183 0.000 1.214 344 D CA -0.684 53.472 54.000 0.260 0.000 1.067 344 D CB 0.552 41.515 40.800 0.270 0.000 1.117 344 D HN 0.607 nan 8.370 nan 0.000 0.578 345 G N -1.514 107.357 108.800 0.118 0.000 2.985 345 G HA2 -0.039 3.871 3.960 -0.085 0.000 0.209 345 G HA3 -0.039 3.871 3.960 -0.085 0.000 0.209 345 G C 0.936 175.866 174.900 0.050 0.000 1.165 345 G CA -0.285 44.859 45.100 0.074 0.000 0.776 345 G HN 0.351 nan 8.290 nan 0.000 0.541 346 R N -0.497 120.040 120.500 0.061 0.000 2.468 346 R HA 0.296 4.585 4.340 -0.085 0.000 0.280 346 R C 1.459 177.767 176.300 0.012 0.000 0.963 346 R CA 0.373 56.493 56.100 0.034 0.000 1.083 346 R CB 0.633 30.957 30.300 0.040 0.000 1.200 346 R HN 0.230 nan 8.270 nan 0.000 0.541 347 G N 1.058 109.865 108.800 0.011 0.000 2.136 347 G HA2 -0.245 3.664 3.960 -0.085 0.000 0.242 347 G HA3 -0.245 3.664 3.960 -0.085 0.000 0.242 347 G C -0.360 174.489 174.900 -0.086 0.000 0.989 347 G CA -0.298 44.784 45.100 -0.029 0.000 0.682 347 G HN 0.270 nan 8.290 nan 0.000 0.522 348 N N 0.481 119.136 118.700 -0.075 0.000 2.492 348 N HA 0.727 5.416 4.740 -0.085 0.000 0.289 348 N C 0.212 175.506 175.510 -0.361 0.000 1.133 348 N CA 0.517 53.404 53.050 -0.271 0.000 0.961 348 N CB 1.794 40.124 38.487 -0.261 0.000 1.186 348 N HN 0.701 nan 8.380 nan 0.000 0.493 349 A N 1.100 123.416 122.820 -0.841 0.000 2.354 349 A HA 0.728 4.997 4.320 -0.085 0.000 0.321 349 A C -1.663 175.297 177.584 -1.041 0.000 1.125 349 A CA -0.526 50.968 52.037 -0.906 0.000 0.799 349 A CB 0.792 19.023 19.000 -1.282 0.000 1.293 349 A HN 0.623 nan 8.150 nan 0.000 0.452 350 Y N 0.232 120.386 120.300 -0.244 0.000 2.329 350 Y HA 0.512 5.011 4.550 -0.084 0.000 0.328 350 Y C 0.152 176.104 175.900 0.086 0.000 0.992 350 Y CA -0.369 57.725 58.100 -0.010 0.000 1.151 350 Y CB 2.451 40.900 38.460 -0.018 0.000 1.150 350 Y HN 0.533 nan 8.280 nan 0.000 0.450 351 T N 2.328 117.077 114.554 0.326 0.000 2.792 351 T HA 0.324 4.623 4.350 -0.085 0.000 0.280 351 T C -0.306 174.518 174.700 0.208 0.000 0.990 351 T CA -1.037 61.229 62.100 0.277 0.000 0.960 351 T CB 0.790 69.852 68.868 0.323 0.000 0.939 351 T HN 0.605 nan 8.240 nan 0.000 0.439 352 S N 3.960 119.774 115.700 0.191 0.000 2.516 352 S HA 0.390 4.810 4.470 -0.085 0.000 0.282 352 S C -0.104 174.582 174.600 0.142 0.000 1.286 352 S CA -0.765 57.536 58.200 0.168 0.000 1.066 352 S CB -0.151 63.167 63.200 0.196 0.000 0.884 352 S HN 0.574 nan 8.310 nan 0.000 0.491 353 L N 4.196 125.491 121.223 0.121 0.000 2.277 353 L HA 0.407 4.696 4.340 -0.085 0.000 0.284 353 L C 0.610 177.558 176.870 0.130 0.000 1.028 353 L CA -0.625 54.279 54.840 0.107 0.000 0.835 353 L CB 0.746 42.846 42.059 0.068 0.000 1.215 353 L HN 0.838 nan 8.230 nan 0.000 0.425 354 F N 3.113 123.073 119.950 0.017 0.000 2.206 354 F HA -0.030 4.446 4.527 -0.085 0.000 0.298 354 F C 1.567 177.391 175.800 0.039 0.000 1.090 354 F CA 1.412 59.422 58.000 0.017 0.000 1.323 354 F CB 0.342 39.329 39.000 -0.022 0.000 1.028 354 F HN 0.389 nan 8.300 nan 0.000 0.492 355 L N -0.626 120.693 121.223 0.160 0.000 2.253 355 L HA -0.004 4.285 4.340 -0.085 0.000 0.205 355 L C 1.531 178.419 176.870 0.030 0.000 1.078 355 L CA 0.503 55.403 54.840 0.100 0.000 0.805 355 L CB -0.418 41.734 42.059 0.155 0.000 0.963 355 L HN -0.096 nan 8.230 nan 0.000 0.459 356 D N -0.383 120.039 120.400 0.037 0.000 2.347 356 D HA -0.075 4.514 4.640 -0.085 0.000 0.215 356 D C 1.005 177.315 176.300 0.017 0.000 0.976 356 D CA 0.485 54.500 54.000 0.026 0.000 0.884 356 D CB 0.243 41.060 40.800 0.029 0.000 0.915 356 D HN 0.062 nan 8.370 nan 0.000 0.526 357 S N 0.036 115.733 115.700 -0.006 0.000 3.697 357 S HA -0.227 4.192 4.470 -0.085 0.000 0.388 357 S C -0.256 174.347 174.600 0.005 0.000 0.941 357 S CA 0.469 58.658 58.200 -0.020 0.000 1.247 357 S CB -1.201 62.003 63.200 0.008 0.000 0.904 357 S HN 0.373 nan 8.310 nan 0.000 0.518 358 Q N -0.094 119.722 119.800 0.026 0.000 2.501 358 Q HA 0.679 4.969 4.340 -0.085 0.000 0.288 358 Q C -0.973 175.071 176.000 0.073 0.000 1.051 358 Q CA -1.015 54.813 55.803 0.042 0.000 0.788 358 Q CB 2.161 30.927 28.738 0.047 0.000 1.469 358 Q HN 0.244 nan 8.270 nan 0.000 0.416 359 V N 1.651 121.621 119.914 0.093 0.000 2.394 359 V HA 0.362 4.431 4.120 -0.085 0.000 0.282 359 V C -0.561 175.627 176.094 0.157 0.000 1.031 359 V CA -0.583 61.803 62.300 0.144 0.000 0.881 359 V CB 1.529 33.451 31.823 0.165 0.000 0.982 359 V HN 0.479 nan 8.190 nan 0.000 0.451 360 V N 5.209 125.231 119.914 0.180 0.000 2.398 360 V HA 0.399 4.468 4.120 -0.085 0.000 0.286 360 V C 0.134 176.373 176.094 0.241 0.000 1.026 360 V CA -0.862 61.548 62.300 0.183 0.000 0.868 360 V CB 1.516 33.419 31.823 0.133 0.000 0.982 360 V HN 0.839 nan 8.190 nan 0.000 0.443 361 K N 6.612 127.099 120.400 0.146 0.000 2.248 361 K HA 0.414 4.684 4.320 -0.085 0.000 0.281 361 K C -1.085 175.553 176.600 0.063 0.000 1.054 361 K CA -0.546 55.692 56.287 -0.081 0.000 0.903 361 K CB 0.905 33.373 32.500 -0.053 0.000 1.077 361 K HN 0.837 nan 8.250 nan 0.000 0.474 362 W N 3.243 124.395 121.300 -0.246 0.000 3.107 362 W HA 0.357 4.966 4.660 -0.084 0.000 0.331 362 W C -1.459 174.974 176.519 -0.144 0.000 1.204 362 W CA -1.056 56.204 57.345 -0.142 0.000 1.184 362 W CB 0.247 29.652 29.460 -0.091 0.000 1.421 362 W HN 0.431 nan 8.180 nan 0.000 0.544 363 N N 1.952 120.658 118.700 0.010 0.000 2.438 363 N HA 0.240 4.930 4.740 -0.085 0.000 0.282 363 N C 0.788 176.264 175.510 -0.056 0.000 1.037 363 N CA -0.273 52.709 53.050 -0.114 0.000 0.942 363 N CB 1.462 39.926 38.487 -0.038 0.000 1.136 363 N HN 0.516 nan 8.380 nan 0.000 0.481 364 I N 2.168 122.600 120.570 -0.231 0.000 2.163 364 I HA -0.248 3.872 4.170 -0.085 0.000 0.240 364 I C 1.390 177.462 176.117 -0.075 0.000 1.081 364 I CA 0.969 62.157 61.300 -0.186 0.000 1.353 364 I CB -0.090 37.744 38.000 -0.276 0.000 1.054 364 I HN 0.520 nan 8.210 nan 0.000 0.407 365 D N 0.833 121.186 120.400 -0.079 0.000 2.144 365 D HA -0.182 4.407 4.640 -0.085 0.000 0.199 365 D C 2.066 178.372 176.300 0.010 0.000 0.984 365 D CA 1.225 55.200 54.000 -0.041 0.000 0.834 365 D CB -0.259 40.531 40.800 -0.017 0.000 0.955 365 D HN 0.450 nan 8.370 nan 0.000 0.465 366 E N 0.545 120.765 120.200 0.032 0.000 2.150 366 E HA -0.087 4.212 4.350 -0.085 0.000 0.193 366 E C 2.084 178.738 176.600 0.091 0.000 0.985 366 E CA 0.778 57.213 56.400 0.058 0.000 0.814 366 E CB 0.012 29.749 29.700 0.061 0.000 0.752 366 E HN 0.190 nan 8.360 nan 0.000 0.466 367 A N 1.209 124.114 122.820 0.142 0.000 1.930 367 A HA -0.146 4.123 4.320 -0.085 0.000 0.217 367 A C 2.137 179.790 177.584 0.115 0.000 1.175 367 A CA 0.877 53.008 52.037 0.156 0.000 0.627 367 A CB -0.443 18.733 19.000 0.293 0.000 0.815 367 A HN 0.123 nan 8.150 nan 0.000 0.443 368 I N -1.062 119.552 120.570 0.072 0.000 2.202 368 I HA -0.261 3.858 4.170 -0.085 0.000 0.242 368 I C 2.797 178.980 176.117 0.110 0.000 1.091 368 I CA 1.433 62.773 61.300 0.066 0.000 1.368 368 I CB -0.370 37.621 38.000 -0.014 0.000 1.058 368 I HN 0.291 nan 8.210 nan 0.000 0.410 369 R N 0.743 121.288 120.500 0.074 0.000 2.091 369 R HA -0.160 4.129 4.340 -0.085 0.000 0.238 369 R C 2.455 178.796 176.300 0.069 0.000 1.136 369 R CA 1.651 57.788 56.100 0.063 0.000 0.959 369 R CB -0.503 29.823 30.300 0.044 0.000 0.856 369 R HN 0.381 nan 8.270 nan 0.000 0.437 370 A N -0.007 122.863 122.820 0.082 0.000 1.933 370 A HA -0.217 4.052 4.320 -0.085 0.000 0.218 370 A C 1.972 179.614 177.584 0.098 0.000 1.175 370 A CA 1.230 53.312 52.037 0.075 0.000 0.628 370 A CB -0.685 18.359 19.000 0.074 0.000 0.814 370 A HN 0.469 nan 8.150 nan 0.000 0.444 371 Y N 0.386 120.686 120.300 0.000 0.000 2.293 371 Y HA 0.067 4.566 4.550 -0.084 0.000 0.291 371 Y C 2.293 178.192 175.900 -0.001 0.000 1.137 371 Y CA 0.836 58.934 58.100 -0.004 0.000 1.202 371 Y CB -0.222 38.236 38.460 -0.003 0.000 0.990 371 Y HN 0.279 nan 8.280 nan 0.000 0.537 372 A N -1.037 121.805 122.820 0.036 0.000 2.278 372 A HA 0.427 4.696 4.320 -0.085 0.000 0.212 372 A C 1.759 179.313 177.584 -0.050 0.000 1.213 372 A CA 0.778 52.794 52.037 -0.035 0.000 0.840 372 A CB -1.037 17.982 19.000 0.032 0.000 0.866 372 A HN 0.808 nan 8.150 nan 0.000 0.489 373 G N -0.960 107.813 108.800 -0.045 0.000 2.192 373 G HA2 -0.184 3.725 3.960 -0.085 0.000 0.193 373 G HA3 -0.184 3.725 3.960 -0.085 0.000 0.193 373 G C -0.010 174.880 174.900 -0.016 0.000 0.999 373 G CA 0.100 45.174 45.100 -0.043 0.000 0.659 373 G HN 0.576 nan 8.290 nan 0.000 0.503 374 E N 1.392 121.593 120.200 0.001 0.000 2.324 374 E HA 0.288 4.587 4.350 -0.085 0.000 0.271 374 E C 0.105 176.711 176.600 0.010 0.000 1.028 374 E CA -0.475 55.930 56.400 0.008 0.000 0.890 374 E CB 0.316 30.025 29.700 0.016 0.000 1.004 374 E HN -0.008 nan 8.360 nan 0.000 0.431 375 K N 5.420 125.824 120.400 0.006 0.000 2.054 375 K HA 0.185 4.454 4.320 -0.085 0.000 0.242 375 K C -0.192 176.416 176.600 0.012 0.000 1.157 375 K CA 0.280 56.571 56.287 0.007 0.000 1.079 375 K CB -0.732 31.770 32.500 0.003 0.000 1.331 375 K HN 0.509 nan 8.250 nan 0.000 0.317 376 I N 1.281 121.862 120.570 0.018 0.000 2.775 376 I HA 0.172 4.291 4.170 -0.085 0.000 0.295 376 I C -1.384 174.750 176.117 0.029 0.000 1.287 376 I CA -0.739 60.575 61.300 0.024 0.000 1.029 376 I CB 2.318 40.335 38.000 0.028 0.000 1.282 376 I HN 0.198 nan 8.210 nan 0.000 0.426 377 N N 8.643 127.361 118.700 0.030 0.000 2.485 377 N HA 0.396 5.085 4.740 -0.085 0.000 0.243 377 N C -1.893 173.647 175.510 0.052 0.000 0.987 377 N CA -2.306 50.764 53.050 0.033 0.000 0.940 377 N CB 1.424 39.927 38.487 0.026 0.000 1.122 377 N HN 0.357 nan 8.380 nan 0.000 0.509 378 P HA -0.005 nan 4.420 nan 0.000 0.230 378 P C 0.290 177.680 177.300 0.150 0.000 1.158 378 P CA 0.558 63.730 63.100 0.120 0.000 0.769 378 P CB 0.416 32.222 31.700 0.176 0.000 0.807 379 I N 0.780 121.414 120.570 0.108 0.000 2.517 379 I HA 0.011 4.130 4.170 -0.085 0.000 0.285 379 I C 1.630 177.796 176.117 0.081 0.000 1.106 379 I CA -0.085 61.282 61.300 0.112 0.000 1.402 379 I CB 0.677 38.711 38.000 0.056 0.000 1.399 379 I HN -0.216 nan 8.210 nan 0.000 0.535 380 K N 3.278 123.726 120.400 0.082 0.000 2.141 380 K HA 0.183 4.452 4.320 -0.085 0.000 0.202 380 K C 0.051 176.683 176.600 0.054 0.000 1.045 380 K CA 0.761 57.079 56.287 0.052 0.000 0.971 380 K CB 0.004 32.521 32.500 0.028 0.000 0.795 380 K HN 0.564 nan 8.250 nan 0.000 0.459 381 D N -0.342 120.098 120.400 0.068 0.000 2.661 381 D HA 0.313 4.902 4.640 -0.085 0.000 0.228 381 D C -1.611 174.740 176.300 0.085 0.000 1.210 381 D CA -0.448 53.595 54.000 0.073 0.000 0.826 381 D CB 1.545 42.396 40.800 0.085 0.000 1.542 381 D HN -0.259 nan 8.370 nan 0.000 0.447 382 K N 1.565 122.008 120.400 0.072 0.000 2.397 382 K HA 0.573 4.843 4.320 -0.085 0.000 0.253 382 K C -1.359 175.281 176.600 0.065 0.000 0.932 382 K CA -0.997 55.334 56.287 0.072 0.000 0.795 382 K CB 2.258 34.791 32.500 0.053 0.000 1.159 382 K HN 0.259 nan 8.250 nan 0.000 0.424 383 L N 2.999 124.266 121.223 0.073 0.000 2.325 383 L HA 0.370 4.660 4.340 -0.085 0.000 0.281 383 L C -1.123 175.769 176.870 0.038 0.000 1.004 383 L CA -0.394 54.480 54.840 0.057 0.000 0.823 383 L CB 1.281 43.383 42.059 0.072 0.000 1.236 383 L HN 0.496 nan 8.230 nan 0.000 0.415 384 D N 3.740 124.150 120.400 0.018 0.000 2.455 384 D HA 0.404 4.993 4.640 -0.085 0.000 0.241 384 D C 0.142 176.417 176.300 -0.041 0.000 1.138 384 D CA 0.512 54.508 54.000 -0.006 0.000 0.877 384 D CB 1.167 41.962 40.800 -0.009 0.000 1.187 384 D HN 0.459 nan 8.370 nan 0.000 0.451 385 V N -0.227 119.643 119.914 -0.074 0.000 3.105 385 V HA 0.745 4.814 4.120 -0.085 0.000 0.311 385 V C -1.104 174.816 176.094 -0.290 0.000 1.287 385 V CA -0.930 61.281 62.300 -0.149 0.000 1.066 385 V CB 2.061 33.843 31.823 -0.069 0.000 1.105 385 V HN 0.365 nan 8.190 nan 0.000 0.462 386 Q N -0.200 119.318 119.800 -0.468 0.000 4.231 386 Q HA 0.508 4.797 4.340 -0.085 0.000 0.149 386 Q C -2.051 173.626 176.000 -0.538 0.000 0.852 386 Q CA 0.116 55.227 55.803 -1.153 0.000 0.789 386 Q CB 0.958 29.159 28.738 -0.895 0.000 1.531 386 Q HN 0.812 nan 8.270 nan 0.000 0.456 387 Y N -0.187 120.137 120.300 0.040 0.000 2.545 387 Y HA 0.566 5.065 4.550 -0.085 0.000 0.348 387 Y C -0.050 175.813 175.900 -0.061 0.000 1.002 387 Y CA -1.223 56.888 58.100 0.018 0.000 1.039 387 Y CB 1.884 40.394 38.460 0.083 0.000 1.271 387 Y HN 0.209 nan 8.280 nan 0.000 0.467 388 Q N 0.830 120.592 119.800 -0.064 0.000 2.418 388 Q HA -0.119 4.171 4.340 -0.085 0.000 0.340 388 Q C -2.817 173.033 176.000 -0.250 0.000 1.428 388 Q CA 0.001 55.501 55.803 -0.504 0.000 0.874 388 Q CB -1.002 27.246 28.738 -0.816 0.000 1.094 388 Q HN 0.297 nan 8.270 nan 0.000 0.334 389 P HA 0.205 nan 4.420 nan 0.000 0.276 389 P C 0.430 177.882 177.300 0.254 0.000 1.230 389 P CA 0.465 63.623 63.100 0.097 0.000 0.776 389 P CB 1.603 33.356 31.700 0.088 0.000 0.888 390 G N 2.748 111.680 108.800 0.219 0.000 2.968 390 G HA2 0.118 4.027 3.960 -0.085 0.000 0.206 390 G HA3 0.118 4.027 3.960 -0.085 0.000 0.206 390 G C 0.065 175.131 174.900 0.277 0.000 2.051 390 G CA -0.020 45.229 45.100 0.248 0.000 0.773 390 G HN 0.542 nan 8.290 nan 0.000 0.741 391 H N 0.654 119.832 119.070 0.180 0.000 2.690 391 H HA 0.393 4.899 4.556 -0.084 0.000 0.365 391 H C 0.037 175.385 175.328 0.034 0.000 1.142 391 H CA 0.545 56.582 56.048 -0.019 0.000 1.417 391 H CB 1.186 30.833 29.762 -0.192 0.000 1.446 391 H HN 0.384 nan 8.280 nan 0.000 0.599 392 L N -0.137 121.188 121.223 0.170 0.000 2.376 392 L HA 0.787 5.076 4.340 -0.085 0.000 0.258 392 L C -1.085 175.829 176.870 0.074 0.000 1.013 392 L CA -1.104 53.802 54.840 0.109 0.000 0.822 392 L CB 2.533 44.667 42.059 0.125 0.000 1.388 392 L HN 0.296 nan 8.230 nan 0.000 0.413 393 K N 0.839 121.258 120.400 0.032 0.000 2.557 393 K HA 0.557 4.827 4.320 -0.085 0.000 0.257 393 K C -0.785 175.827 176.600 0.021 0.000 0.933 393 K CA -0.071 56.236 56.287 0.034 0.000 0.820 393 K CB 2.205 34.710 32.500 0.008 0.000 1.330 393 K HN 0.970 nan 8.250 nan 0.000 0.432 394 T N -1.021 113.553 114.554 0.034 0.000 2.881 394 T HA 0.500 4.799 4.350 -0.085 0.000 0.278 394 T C -0.081 174.647 174.700 0.047 0.000 0.982 394 T CA -0.873 61.236 62.100 0.016 0.000 0.989 394 T CB 1.055 69.933 68.868 0.016 0.000 1.058 394 T HN 0.175 nan 8.240 nan 0.000 0.529 395 V N 3.207 123.120 119.914 -0.002 0.000 2.529 395 V HA 0.100 4.169 4.120 -0.085 0.000 0.292 395 V C 1.185 177.316 176.094 0.062 0.000 1.028 395 V CA -0.008 62.255 62.300 -0.062 0.000 1.074 395 V CB -0.508 31.116 31.823 -0.332 0.000 0.958 395 V HN 1.047 nan 8.190 nan 0.000 0.481 396 M N 3.165 122.857 119.600 0.153 0.000 2.253 396 M HA -0.212 4.218 4.480 -0.085 0.000 0.199 396 M C 1.364 177.757 176.300 0.155 0.000 0.342 396 M CA 0.943 56.358 55.300 0.192 0.000 0.417 396 M CB -1.388 31.302 32.600 0.151 0.000 1.338 396 M HN 0.867 nan 8.290 nan 0.000 0.920 397 G N 0.057 108.987 108.800 0.218 0.000 2.511 397 G HA2 -0.070 3.839 3.960 -0.085 0.000 0.217 397 G HA3 -0.070 3.839 3.960 -0.085 0.000 0.217 397 G C 0.974 176.089 174.900 0.358 0.000 1.133 397 G CA 0.551 45.813 45.100 0.270 0.000 0.792 397 G HN 0.687 nan 8.290 nan 0.000 0.539 398 E N 0.239 120.650 120.200 0.353 0.000 2.419 398 E HA 0.153 4.452 4.350 -0.085 0.000 0.190 398 E C 0.623 177.478 176.600 0.425 0.000 1.040 398 E CA -0.023 56.625 56.400 0.414 0.000 0.900 398 E CB 0.487 30.476 29.700 0.481 0.000 1.054 398 E HN 0.434 nan 8.360 nan 0.000 0.462 399 T N -3.831 110.897 114.554 0.290 0.000 2.907 399 T HA 0.334 4.633 4.350 -0.085 0.000 0.290 399 T C 0.922 175.803 174.700 0.302 0.000 1.066 399 T CA -0.809 61.472 62.100 0.300 0.000 1.012 399 T CB 1.012 69.761 68.868 -0.198 0.000 1.184 399 T HN -0.050 nan 8.240 nan 0.000 0.522 400 L N 0.045 121.449 121.223 0.301 0.000 2.265 400 L HA -0.003 4.286 4.340 -0.085 0.000 0.215 400 L C 1.217 178.134 176.870 0.079 0.000 1.117 400 L CA 1.178 56.088 54.840 0.117 0.000 0.782 400 L CB -0.287 41.852 42.059 0.134 0.000 0.914 400 L HN 0.706 nan 8.230 nan 0.000 0.441 401 D N 0.791 121.244 120.400 0.089 0.000 2.370 401 D HA 0.144 4.733 4.640 -0.085 0.000 0.230 401 D C 0.803 177.160 176.300 0.096 0.000 1.143 401 D CA 0.096 54.147 54.000 0.084 0.000 0.834 401 D CB 0.130 40.983 40.800 0.087 0.000 0.944 401 D HN 0.123 nan 8.370 nan 0.000 0.504 402 A N 0.895 123.778 122.820 0.105 0.000 2.580 402 A HA 0.344 4.614 4.320 -0.085 0.000 0.244 402 A C 0.722 178.370 177.584 0.105 0.000 1.045 402 A CA 0.197 52.309 52.037 0.125 0.000 0.761 402 A CB 0.224 19.322 19.000 0.162 0.000 0.962 402 A HN 0.262 nan 8.150 nan 0.000 0.512 403 A N 2.689 125.565 122.820 0.094 0.000 2.261 403 A HA 0.679 4.948 4.320 -0.085 0.000 0.323 403 A C 0.627 178.240 177.584 0.047 0.000 1.107 403 A CA -0.728 51.354 52.037 0.074 0.000 0.883 403 A CB 0.597 19.645 19.000 0.081 0.000 1.251 403 A HN 0.789 nan 8.150 nan 0.000 0.502 404 N N -0.480 118.233 118.700 0.022 0.000 2.177 404 N HA 0.032 4.722 4.740 -0.085 0.000 0.218 404 N C -0.268 175.187 175.510 -0.092 0.000 1.182 404 N CA 0.729 53.775 53.050 -0.007 0.000 0.882 404 N CB 0.534 39.027 38.487 0.010 0.000 1.052 404 N HN 0.744 nan 8.380 nan 0.000 0.519 405 D N -0.629 119.688 120.400 -0.139 0.000 2.355 405 D HA -0.036 4.553 4.640 -0.085 0.000 0.233 405 D C 0.250 176.237 176.300 -0.522 0.000 0.997 405 D CA 0.644 54.414 54.000 -0.383 0.000 0.920 405 D CB -0.330 40.218 40.800 -0.419 0.000 1.063 405 D HN 0.092 nan 8.370 nan 0.000 0.465 406 W N -0.279 120.988 121.300 -0.055 0.000 2.706 406 W HA 0.629 5.238 4.660 -0.085 0.000 0.346 406 W C -1.028 175.415 176.519 -0.127 0.000 1.071 406 W CA -1.336 55.966 57.345 -0.071 0.000 1.206 406 W CB 1.824 31.250 29.460 -0.056 0.000 1.413 406 W HN -0.070 nan 8.180 nan 0.000 0.542 407 L N 2.767 124.126 121.223 0.227 0.000 2.470 407 L HA 0.666 4.955 4.340 -0.085 0.000 0.268 407 L C -1.439 175.501 176.870 0.116 0.000 0.964 407 L CA -0.726 54.142 54.840 0.047 0.000 0.839 407 L CB 1.638 43.608 42.059 -0.148 0.000 1.276 407 L HN 0.191 nan 8.230 nan 0.000 0.403 408 V N 4.119 124.088 119.914 0.093 0.000 2.394 408 V HA 0.373 4.442 4.120 -0.085 0.000 0.282 408 V C -0.137 176.011 176.094 0.090 0.000 1.031 408 V CA -0.503 61.870 62.300 0.122 0.000 0.881 408 V CB 1.339 33.268 31.823 0.176 0.000 0.982 408 V HN 0.929 nan 8.190 nan 0.000 0.451 409 C N 7.433 126.797 119.300 0.107 0.000 2.264 409 C HA 0.662 5.071 4.460 -0.085 0.000 0.324 409 C C -0.097 174.959 174.990 0.111 0.000 1.267 409 C CA -0.682 58.395 59.018 0.100 0.000 1.618 409 C CB -0.639 27.155 27.740 0.089 0.000 2.278 409 C HN 0.789 nan 8.230 nan 0.000 0.499 410 L N 7.361 128.646 121.223 0.104 0.000 2.315 410 L HA 0.331 4.620 4.340 -0.085 0.000 0.278 410 L C 0.458 177.382 176.870 0.090 0.000 1.088 410 L CA 0.283 55.187 54.840 0.106 0.000 0.899 410 L CB -0.153 41.940 42.059 0.057 0.000 1.277 410 L HN 0.675 nan 8.230 nan 0.000 0.431 411 C N 2.302 121.650 119.300 0.080 0.000 2.534 411 C HA 0.277 4.686 4.460 -0.085 0.000 0.385 411 C C 1.756 176.751 174.990 0.008 0.000 1.264 411 C CA -0.735 58.308 59.018 0.042 0.000 2.342 411 C CB 1.013 28.773 27.740 0.034 0.000 2.564 411 C HN 0.708 nan 8.230 nan 0.000 0.603 412 K N 0.459 120.802 120.400 -0.095 0.000 2.354 412 K HA 0.229 4.498 4.320 -0.085 0.000 0.194 412 K C -0.475 175.935 176.600 -0.316 0.000 1.045 412 K CA 0.708 56.843 56.287 -0.252 0.000 1.026 412 K CB 0.133 32.411 32.500 -0.370 0.000 0.866 412 K HN 0.532 nan 8.250 nan 0.000 0.530 413 F N 0.326 120.344 119.950 0.114 0.000 2.532 413 F HA 0.184 4.661 4.527 -0.084 0.000 0.321 413 F C 1.392 177.324 175.800 0.219 0.000 1.089 413 F CA -1.162 56.918 58.000 0.133 0.000 0.926 413 F CB 1.894 40.948 39.000 0.089 0.000 1.168 413 F HN -0.163 nan 8.300 nan 0.000 0.459 414 S N 0.436 116.387 115.700 0.419 0.000 2.514 414 S HA 0.200 4.619 4.470 -0.085 0.000 0.223 414 S C 0.963 175.756 174.600 0.321 0.000 1.046 414 S CA 0.275 58.704 58.200 0.382 0.000 0.914 414 S CB 0.060 63.541 63.200 0.469 0.000 0.807 414 S HN 0.690 nan 8.310 nan 0.000 0.497 415 K N 1.371 121.894 120.400 0.204 0.000 2.554 415 K HA -0.266 4.003 4.320 -0.085 0.000 0.167 415 K C 0.494 177.133 176.600 0.066 0.000 0.814 415 K CA 2.129 58.443 56.287 0.045 0.000 0.416 415 K CB -1.690 30.705 32.500 -0.175 0.000 0.752 415 K HN 0.600 nan 8.250 nan 0.000 0.770 416 D N 1.035 121.465 120.400 0.050 0.000 2.340 416 D HA -0.026 4.563 4.640 -0.085 0.000 0.220 416 D C 1.276 177.568 176.300 -0.013 0.000 1.039 416 D CA 0.453 54.471 54.000 0.030 0.000 0.866 416 D CB 0.074 40.884 40.800 0.016 0.000 0.913 416 D HN 0.204 nan 8.370 nan 0.000 0.523 417 R N -0.243 120.210 120.500 -0.080 0.000 2.189 417 R HA 0.144 4.433 4.340 -0.085 0.000 0.218 417 R C 0.143 176.023 176.300 -0.700 0.000 1.074 417 R CA 0.397 56.241 56.100 -0.427 0.000 0.991 417 R CB -0.267 29.638 30.300 -0.659 0.000 0.883 417 R HN 0.275 nan 8.270 nan 0.000 0.457 418 F N -0.718 119.260 119.950 0.046 0.000 2.611 418 F HA 0.384 4.860 4.527 -0.084 0.000 0.324 418 F C 0.549 176.367 175.800 0.030 0.000 1.061 418 F CA -1.314 56.704 58.000 0.029 0.000 0.954 418 F CB 0.933 39.951 39.000 0.031 0.000 1.301 418 F HN -0.345 nan 8.300 nan 0.000 0.482 419 L N 1.972 123.335 121.223 0.234 0.000 2.559 419 L HA -0.065 4.224 4.340 -0.085 0.000 0.282 419 L C 0.338 177.288 176.870 0.134 0.000 1.232 419 L CA 0.045 54.966 54.840 0.134 0.000 0.885 419 L CB -0.070 42.049 42.059 0.099 0.000 1.131 419 L HN 0.553 nan 8.230 nan 0.000 0.498 420 N N 2.225 120.981 118.700 0.092 0.000 2.454 420 N HA 0.040 4.729 4.740 -0.085 0.000 0.260 420 N C 0.296 175.849 175.510 0.071 0.000 1.218 420 N CA -0.119 52.979 53.050 0.081 0.000 0.904 420 N CB 1.208 39.727 38.487 0.053 0.000 1.065 420 N HN 0.393 nan 8.380 nan 0.000 0.462 421 V N 0.778 120.737 119.914 0.076 0.000 3.319 421 V HA 0.634 4.703 4.120 -0.085 0.000 0.317 421 V C 0.916 177.045 176.094 0.058 0.000 1.411 421 V CA 0.294 62.630 62.300 0.060 0.000 1.112 421 V CB -0.623 31.235 31.823 0.059 0.000 1.031 421 V HN 0.837 nan 8.190 nan 0.000 0.448 422 G N 0.815 109.648 108.800 0.056 0.000 2.409 422 G HA2 -0.061 3.848 3.960 -0.085 0.000 0.421 422 G HA3 -0.061 3.848 3.960 -0.085 0.000 0.421 422 G C -2.010 172.921 174.900 0.052 0.000 1.259 422 G CA -0.180 44.950 45.100 0.049 0.000 1.011 422 G HN 0.195 nan 8.290 nan 0.000 0.497 423 P HA 0.096 nan 4.420 nan 0.000 0.219 423 P C 0.808 178.143 177.300 0.060 0.000 1.146 423 P CA 0.797 63.923 63.100 0.044 0.000 0.808 423 P CB 0.144 31.868 31.700 0.039 0.000 0.779 424 L N -0.303 120.966 121.223 0.076 0.000 2.272 424 L HA 0.356 4.645 4.340 -0.085 0.000 0.289 424 L C -0.195 176.739 176.870 0.108 0.000 1.032 424 L CA -0.384 54.513 54.840 0.094 0.000 0.810 424 L CB 0.579 42.705 42.059 0.112 0.000 1.205 424 L HN -0.274 nan 8.230 nan 0.000 0.422 425 K N 6.092 126.561 120.400 0.115 0.000 2.267 425 K HA 0.617 4.886 4.320 -0.085 0.000 0.246 425 K C -2.444 174.236 176.600 0.134 0.000 0.954 425 K CA -1.763 54.606 56.287 0.137 0.000 0.824 425 K CB 1.552 34.148 32.500 0.160 0.000 1.167 425 K HN 0.467 nan 8.250 nan 0.000 0.431 426 P HA 0.037 nan 4.420 nan 0.000 0.272 426 P C -0.742 176.647 177.300 0.148 0.000 1.240 426 P CA -0.235 62.921 63.100 0.094 0.000 0.791 426 P CB 0.579 32.258 31.700 -0.035 0.000 0.978 427 E N 0.832 121.096 120.200 0.106 0.000 2.392 427 E HA 0.134 4.433 4.350 -0.085 0.000 0.256 427 E C 0.053 176.783 176.600 0.216 0.000 1.145 427 E CA -0.084 56.397 56.400 0.134 0.000 0.929 427 E CB 0.023 29.770 29.700 0.079 0.000 0.998 427 E HN 0.354 nan 8.360 nan 0.000 0.442 428 N N 1.583 120.424 118.700 0.234 0.000 2.524 428 N HA 0.118 4.808 4.740 -0.085 0.000 0.261 428 N C -1.731 173.891 175.510 0.187 0.000 0.998 428 N CA -0.440 52.778 53.050 0.279 0.000 0.915 428 N CB 0.598 39.231 38.487 0.244 0.000 1.187 428 N HN 0.093 nan 8.380 nan 0.000 0.507 429 D N 2.269 122.795 120.400 0.211 0.000 2.359 429 D HA 0.212 4.801 4.640 -0.085 0.000 0.230 429 D C -0.217 176.204 176.300 0.202 0.000 1.118 429 D CA 0.056 54.200 54.000 0.239 0.000 0.844 429 D CB 1.020 42.051 40.800 0.386 0.000 1.059 429 D HN 0.434 nan 8.370 nan 0.000 0.493 430 Q N 1.226 121.119 119.800 0.154 0.000 2.256 430 Q HA 0.461 4.750 4.340 -0.085 0.000 0.257 430 Q C -0.639 175.444 176.000 0.137 0.000 0.936 430 Q CA -1.047 54.822 55.803 0.111 0.000 0.903 430 Q CB 2.608 31.377 28.738 0.051 0.000 1.263 430 Q HN 0.311 nan 8.270 nan 0.000 0.440 431 L N 3.995 125.304 121.223 0.143 0.000 2.272 431 L HA 0.501 4.790 4.340 -0.085 0.000 0.289 431 L C -1.366 175.630 176.870 0.210 0.000 1.032 431 L CA 0.007 54.922 54.840 0.125 0.000 0.810 431 L CB 0.761 42.803 42.059 -0.029 0.000 1.205 431 L HN 0.536 nan 8.230 nan 0.000 0.422 432 I N 4.136 124.874 120.570 0.280 0.000 2.433 432 I HA 0.300 4.419 4.170 -0.085 0.000 0.292 432 I C -0.784 175.549 176.117 0.361 0.000 1.001 432 I CA -0.718 60.742 61.300 0.266 0.000 1.119 432 I CB 1.840 39.922 38.000 0.136 0.000 1.289 432 I HN 0.531 nan 8.210 nan 0.000 0.438 433 D N 7.137 127.680 120.400 0.239 0.000 2.365 433 D HA 0.196 4.786 4.640 -0.085 0.000 0.237 433 D C 0.467 176.715 176.300 -0.087 0.000 1.190 433 D CA -0.223 53.727 54.000 -0.084 0.000 0.867 433 D CB 0.816 41.537 40.800 -0.132 0.000 1.050 433 D HN 0.535 nan 8.370 nan 0.000 0.491 434 I N 1.108 121.588 120.570 -0.149 0.000 3.914 434 I HA 0.154 4.273 4.170 -0.085 0.000 0.333 434 I C 1.172 177.244 176.117 -0.076 0.000 1.449 434 I CA -0.373 60.876 61.300 -0.085 0.000 1.135 434 I CB 0.101 37.987 38.000 -0.190 0.000 1.073 434 I HN 0.190 nan 8.210 nan 0.000 0.401 435 S N 0.408 116.018 115.700 -0.150 0.000 2.447 435 S HA 0.159 4.578 4.470 -0.085 0.000 0.233 435 S C 1.142 175.710 174.600 -0.052 0.000 1.006 435 S CA 0.449 58.574 58.200 -0.125 0.000 0.957 435 S CB -0.523 62.561 63.200 -0.193 0.000 0.773 435 S HN 0.590 nan 8.310 nan 0.000 0.507 436 G N 0.327 109.108 108.800 -0.032 0.000 2.938 436 G HA2 0.465 4.374 3.960 -0.085 0.000 0.258 436 G HA3 0.465 4.374 3.960 -0.085 0.000 0.258 436 G C -0.352 174.563 174.900 0.025 0.000 1.356 436 G CA -0.264 44.833 45.100 -0.005 0.000 1.052 436 G HN 0.084 nan 8.290 nan 0.000 0.550 437 D N -0.294 120.120 120.400 0.025 0.000 2.117 437 D HA 0.019 4.609 4.640 -0.085 0.000 0.197 437 D C 0.652 176.981 176.300 0.048 0.000 0.987 437 D CA 1.130 55.151 54.000 0.034 0.000 0.829 437 D CB 0.198 41.013 40.800 0.026 0.000 0.961 437 D HN 0.012 nan 8.370 nan 0.000 0.460 438 K N 0.552 120.978 120.400 0.043 0.000 2.182 438 K HA 0.356 4.625 4.320 -0.085 0.000 0.262 438 K C 0.088 176.723 176.600 0.059 0.000 0.957 438 K CA -0.394 55.924 56.287 0.052 0.000 0.842 438 K CB 1.708 34.232 32.500 0.041 0.000 1.099 438 K HN 0.045 nan 8.250 nan 0.000 0.438 439 M N 1.629 121.278 119.600 0.082 0.000 2.238 439 M HA 0.156 4.585 4.480 -0.085 0.000 0.347 439 M C -0.104 176.234 176.300 0.064 0.000 1.173 439 M CA -0.267 55.084 55.300 0.085 0.000 1.147 439 M CB 0.532 33.204 32.600 0.121 0.000 1.547 439 M HN 0.072 nan 8.290 nan 0.000 0.455 440 V N 4.170 124.121 119.914 0.062 0.000 2.525 440 V HA 0.318 4.387 4.120 -0.085 0.000 0.299 440 V C -0.701 175.452 176.094 0.099 0.000 1.034 440 V CA -0.904 61.436 62.300 0.066 0.000 0.863 440 V CB 1.793 33.649 31.823 0.054 0.000 0.999 440 V HN 0.662 nan 8.190 nan 0.000 0.423 441 L N 6.667 127.941 121.223 0.085 0.000 2.319 441 L HA 0.442 4.731 4.340 -0.085 0.000 0.280 441 L C 0.815 177.755 176.870 0.117 0.000 1.099 441 L CA 0.688 55.585 54.840 0.095 0.000 0.828 441 L CB 1.508 43.594 42.059 0.044 0.000 1.150 441 L HN 0.604 nan 8.230 nan 0.000 0.442 442 V N 2.279 122.297 119.914 0.173 0.000 3.570 442 V HA 0.381 4.450 4.120 -0.085 0.000 0.257 442 V C 0.321 176.532 176.094 0.195 0.000 1.272 442 V CA 0.235 62.649 62.300 0.190 0.000 1.079 442 V CB -0.419 31.578 31.823 0.290 0.000 0.829 442 V HN 0.903 nan 8.190 nan 0.000 0.454 443 H N 0.098 119.193 119.070 0.041 0.000 3.038 443 H HA 0.498 5.003 4.556 -0.085 0.000 0.362 443 H C -1.881 173.470 175.328 0.037 0.000 1.167 443 H CA -0.384 55.676 56.048 0.019 0.000 1.197 443 H CB 2.532 32.277 29.762 -0.028 0.000 1.840 443 H HN 0.302 nan 8.280 nan 0.000 0.540 444 D N 2.317 122.355 120.400 -0.604 0.000 2.414 444 D HA 0.295 4.884 4.640 -0.085 0.000 0.232 444 D C -0.024 176.094 176.300 -0.303 0.000 1.070 444 D CA -0.160 53.654 54.000 -0.310 0.000 0.839 444 D CB 1.622 42.280 40.800 -0.237 0.000 1.079 444 D HN 0.657 nan 8.370 nan 0.000 0.521 445 G N 2.943 111.753 108.800 0.017 0.000 2.547 445 G HA2 0.439 4.348 3.960 -0.085 0.000 0.327 445 G HA3 0.439 4.348 3.960 -0.085 0.000 0.327 445 G C -2.578 172.380 174.900 0.097 0.000 1.118 445 G CA -1.334 43.832 45.100 0.109 0.000 1.022 445 G HN 0.159 nan 8.290 nan 0.000 0.464 446 P HA 0.230 nan 4.420 nan 0.000 0.276 446 P C -0.057 177.143 177.300 -0.167 0.000 1.235 446 P CA 0.108 62.939 63.100 -0.448 0.000 0.772 446 P CB 1.344 32.289 31.700 -1.259 0.000 0.871 447 T N 0.260 114.796 114.554 -0.031 0.000 2.909 447 T HA 0.503 4.802 4.350 -0.085 0.000 0.299 447 T C -0.723 174.046 174.700 0.115 0.000 1.073 447 T CA -0.823 61.306 62.100 0.048 0.000 0.999 447 T CB 0.971 69.904 68.868 0.108 0.000 1.098 447 T HN 0.138 nan 8.240 nan 0.000 0.477 448 F N 3.127 123.081 119.950 0.006 0.000 2.443 448 F HA 0.568 5.043 4.527 -0.085 0.000 0.353 448 F C 0.965 176.805 175.800 0.067 0.000 1.101 448 F CA -0.707 57.310 58.000 0.028 0.000 1.226 448 F CB 0.147 39.159 39.000 0.020 0.000 1.140 448 F HN 1.049 nan 8.300 nan 0.000 0.557 449 A N 5.372 127.692 122.820 -0.834 0.000 2.568 449 A HA -0.037 4.232 4.320 -0.085 0.000 0.273 449 A C 0.272 177.642 177.584 -0.356 0.000 0.978 449 A CA 1.006 52.657 52.037 -0.644 0.000 0.946 449 A CB -0.767 17.751 19.000 -0.803 0.000 0.842 449 A HN 0.821 nan 8.150 nan 0.000 0.484 450 E N 4.442 124.587 120.200 -0.091 0.000 2.448 450 E HA 0.358 4.657 4.350 -0.085 0.000 0.288 450 E C -3.025 173.588 176.600 0.021 0.000 0.936 450 E CA -2.016 54.337 56.400 -0.079 0.000 0.809 450 E CB 1.527 31.154 29.700 -0.122 0.000 1.408 450 E HN 0.376 nan 8.360 nan 0.000 0.393 451 P HA 0.005 nan 4.420 nan 0.000 0.266 451 P C -0.267 177.009 177.300 -0.040 0.000 1.195 451 P CA 0.319 63.489 63.100 0.117 0.000 0.768 451 P CB 0.669 32.508 31.700 0.233 0.000 0.838 452 H N 0.098 119.092 119.070 -0.126 0.000 2.607 452 H HA 0.179 4.684 4.556 -0.084 0.000 0.293 452 H C 0.067 175.239 175.328 -0.260 0.000 1.262 452 H CA 0.190 56.193 56.048 -0.075 0.000 1.854 452 H CB 0.007 29.675 29.762 -0.156 0.000 1.508 452 H HN 0.399 nan 8.280 nan 0.000 0.613 453 D N -0.118 119.993 120.400 -0.481 0.000 2.437 453 D HA 0.588 5.177 4.640 -0.085 0.000 0.259 453 D C -0.879 175.068 176.300 -0.589 0.000 1.118 453 D CA -0.395 53.176 54.000 -0.715 0.000 1.017 453 D CB 1.683 41.953 40.800 -0.883 0.000 1.120 453 D HN 0.554 nan 8.370 nan 0.000 0.541 454 A N 0.123 122.595 122.820 -0.579 0.000 2.608 454 A HA 0.632 4.901 4.320 -0.085 0.000 0.292 454 A C -1.329 176.060 177.584 -0.326 0.000 1.066 454 A CA -0.666 50.971 52.037 -0.667 0.000 0.676 454 A CB 0.648 18.686 19.000 -1.603 0.000 1.277 454 A HN 0.540 nan 8.150 nan 0.000 0.413 455 I N -1.881 118.611 120.570 -0.129 0.000 2.934 455 I HA 0.967 5.086 4.170 -0.085 0.000 0.306 455 I C -0.152 176.060 176.117 0.158 0.000 1.110 455 I CA -1.142 60.194 61.300 0.060 0.000 1.019 455 I CB 2.343 40.418 38.000 0.125 0.000 1.227 455 I HN 1.039 nan 8.210 nan 0.000 0.434 456 A N 3.646 126.570 122.820 0.173 0.000 2.386 456 A HA 0.897 5.166 4.320 -0.085 0.000 0.311 456 A C -1.055 176.674 177.584 0.242 0.000 1.068 456 A CA -0.663 51.472 52.037 0.162 0.000 0.743 456 A CB 1.808 20.816 19.000 0.014 0.000 1.258 456 A HN 0.630 nan 8.150 nan 0.000 0.429 457 V N 1.176 121.291 119.914 0.335 0.000 2.686 457 V HA 0.468 4.537 4.120 -0.085 0.000 0.306 457 V C 0.527 176.919 176.094 0.495 0.000 1.065 457 V CA -0.681 61.865 62.300 0.409 0.000 0.894 457 V CB 1.721 33.757 31.823 0.354 0.000 1.004 457 V HN 1.056 nan 8.190 nan 0.000 0.424 458 S N 5.197 121.178 115.700 0.468 0.000 2.552 458 S HA 0.154 4.573 4.470 -0.085 0.000 0.289 458 S C -1.239 173.527 174.600 0.276 0.000 1.304 458 S CA -0.406 58.001 58.200 0.345 0.000 1.063 458 S CB 1.035 64.388 63.200 0.255 0.000 0.848 458 S HN 0.626 nan 8.310 nan 0.000 0.499 459 P HA -0.123 nan 4.420 nan 0.000 0.218 459 P C 1.661 179.053 177.300 0.153 0.000 1.148 459 P CA 1.489 64.756 63.100 0.279 0.000 0.822 459 P CB -0.174 31.605 31.700 0.132 0.000 0.784 460 S N -0.972 114.786 115.700 0.097 0.000 2.440 460 S HA -0.154 4.265 4.470 -0.085 0.000 0.238 460 S C 1.775 176.407 174.600 0.052 0.000 1.010 460 S CA 1.108 59.345 58.200 0.061 0.000 0.972 460 S CB -1.582 61.649 63.200 0.051 0.000 0.774 460 S HN 0.145 nan 8.310 nan 0.000 0.501 461 I N 0.082 120.696 120.570 0.074 0.000 3.059 461 I HA 0.183 4.302 4.170 -0.085 0.000 0.270 461 I C 0.697 176.799 176.117 -0.025 0.000 1.238 461 I CA 0.672 61.996 61.300 0.040 0.000 1.478 461 I CB 0.009 38.061 38.000 0.086 0.000 1.097 461 I HN 0.235 nan 8.210 nan 0.000 0.455 462 L N 2.310 123.518 121.223 -0.026 0.000 3.096 462 L HA 0.234 4.524 4.340 -0.085 0.000 0.272 462 L C -1.303 175.519 176.870 -0.080 0.000 1.311 462 L CA -0.697 54.074 54.840 -0.115 0.000 0.943 462 L CB 0.280 42.186 42.059 -0.256 0.000 1.348 462 L HN -0.027 nan 8.230 nan 0.000 0.562 463 P HA -0.096 nan 4.420 nan 0.000 0.229 463 P C 0.666 177.923 177.300 -0.071 0.000 1.160 463 P CA 0.886 63.960 63.100 -0.043 0.000 0.777 463 P CB 0.334 32.013 31.700 -0.035 0.000 0.814 464 N N 0.378 119.013 118.700 -0.108 0.000 2.376 464 N HA 0.151 4.840 4.740 -0.085 0.000 0.249 464 N C -0.008 175.408 175.510 -0.156 0.000 1.140 464 N CA -0.386 52.589 53.050 -0.124 0.000 0.870 464 N CB -0.314 38.092 38.487 -0.135 0.000 1.124 464 N HN 0.164 nan 8.380 nan 0.000 0.505 465 I N 1.906 122.386 120.570 -0.150 0.000 2.517 465 I HA 0.035 4.154 4.170 -0.085 0.000 0.285 465 I C 1.017 177.047 176.117 -0.145 0.000 1.106 465 I CA -0.057 61.141 61.300 -0.169 0.000 1.402 465 I CB 0.496 38.406 38.000 -0.151 0.000 1.399 465 I HN -0.156 nan 8.210 nan 0.000 0.535 466 R N 3.784 124.169 120.500 -0.191 0.000 2.649 466 R HA 0.255 4.544 4.340 -0.085 0.000 0.270 466 R C 0.766 176.975 176.300 -0.153 0.000 1.105 466 R CA -0.400 55.594 56.100 -0.177 0.000 1.193 466 R CB 0.641 30.792 30.300 -0.248 0.000 1.120 466 R HN 0.590 nan 8.270 nan 0.000 0.561 467 S N -0.195 115.439 115.700 -0.109 0.000 2.502 467 S HA 0.059 4.478 4.470 -0.085 0.000 0.228 467 S C 0.525 175.087 174.600 -0.064 0.000 1.061 467 S CA -0.027 58.130 58.200 -0.072 0.000 0.935 467 S CB 0.597 63.775 63.200 -0.036 0.000 0.809 467 S HN 0.518 nan 8.310 nan 0.000 0.510 468 V N -2.334 117.547 119.914 -0.054 0.000 3.158 468 V HA 0.717 4.786 4.120 -0.085 0.000 0.311 468 V C -1.437 174.658 176.094 0.001 0.000 1.181 468 V CA -1.673 60.638 62.300 0.018 0.000 1.054 468 V CB 0.636 32.512 31.823 0.088 0.000 1.085 468 V HN 0.352 nan 8.190 nan 0.000 0.446 469 W N -0.001 121.345 121.300 0.077 0.000 2.161 469 W HA 0.514 5.088 4.660 -0.144 0.000 0.344 469 W C 0.206 176.811 176.519 0.143 0.000 1.262 469 W CA 0.601 58.035 57.345 0.148 0.000 1.270 469 W CB 0.282 29.931 29.460 0.314 0.000 1.126 469 W HN 0.816 nan 8.180 nan 0.000 0.598 470 D N 1.211 121.860 120.400 0.415 0.000 2.316 470 D HA 0.107 4.696 4.640 -0.085 0.000 0.245 470 D C 1.366 177.914 176.300 0.413 0.000 1.171 470 D CA -0.211 53.961 54.000 0.287 0.000 0.856 470 D CB 0.847 41.732 40.800 0.142 0.000 1.090 470 D HN 0.094 nan 8.370 nan 0.000 0.476 471 R N 2.918 123.630 120.500 0.353 0.000 2.139 471 R HA -0.116 4.173 4.340 -0.085 0.000 0.243 471 R C 0.294 176.847 176.300 0.423 0.000 1.145 471 R CA 0.861 57.213 56.100 0.421 0.000 0.976 471 R CB -0.471 29.971 30.300 0.237 0.000 0.866 471 R HN 0.516 nan 8.270 nan 0.000 0.449 472 N N 1.625 120.437 118.700 0.186 0.000 2.389 472 N HA -0.020 4.670 4.740 -0.085 0.000 0.237 472 N C -0.301 175.106 175.510 -0.173 0.000 1.148 472 N CA 0.059 53.129 53.050 0.034 0.000 0.854 472 N CB -0.065 38.435 38.487 0.022 0.000 1.115 472 N HN 0.170 nan 8.380 nan 0.000 0.492 473 D N 1.435 121.592 120.400 -0.406 0.000 2.424 473 D HA 0.020 4.609 4.640 -0.085 0.000 0.244 473 D C -1.191 174.620 176.300 -0.816 0.000 1.134 473 D CA -1.312 52.302 54.000 -0.644 0.000 0.881 473 D CB 1.934 42.209 40.800 -0.876 0.000 1.191 473 D HN 0.081 nan 8.370 nan 0.000 0.445 474 P HA -0.153 nan 4.420 nan 0.000 0.222 474 P C 1.744 178.850 177.300 -0.324 0.000 1.147 474 P CA 0.225 63.139 63.100 -0.312 0.000 0.790 474 P CB 0.325 31.933 31.700 -0.154 0.000 0.780 475 L N 0.612 121.603 121.223 -0.388 0.000 2.021 475 L HA -0.131 4.158 4.340 -0.085 0.000 0.215 475 L C 1.689 178.535 176.870 -0.040 0.000 1.074 475 L CA 1.872 56.620 54.840 -0.153 0.000 0.760 475 L CB -1.728 40.296 42.059 -0.057 0.000 0.889 475 L HN 0.133 nan 8.230 nan 0.000 0.433 476 W N -2.062 119.207 121.300 -0.052 0.000 3.151 476 W HA 0.672 5.359 4.660 0.046 0.000 0.424 476 W C 1.570 178.067 176.519 -0.036 0.000 1.012 476 W CA -0.093 57.212 57.345 -0.066 0.000 2.018 476 W CB -1.435 27.957 29.460 -0.113 0.000 1.087 476 W HN 0.119 nan 8.180 nan 0.000 0.740 477 A N 0.888 123.673 122.820 -0.059 0.000 1.908 477 A HA -0.239 4.030 4.320 -0.085 0.000 0.218 477 A C 2.040 179.642 177.584 0.030 0.000 1.181 477 A CA 1.971 53.984 52.037 -0.039 0.000 0.627 477 A CB -0.435 18.520 19.000 -0.075 0.000 0.818 477 A HN 0.507 nan 8.150 nan 0.000 0.445 478 E N -0.930 119.291 120.200 0.035 0.000 2.107 478 E HA -0.108 4.192 4.350 -0.085 0.000 0.191 478 E C 2.020 178.648 176.600 0.048 0.000 0.982 478 E CA 1.428 57.847 56.400 0.032 0.000 0.809 478 E CB -0.201 29.509 29.700 0.018 0.000 0.756 478 E HN 0.665 nan 8.360 nan 0.000 0.459 479 T N 0.966 115.566 114.554 0.076 0.000 2.803 479 T HA -0.199 4.101 4.350 -0.085 0.000 0.269 479 T C 1.697 176.465 174.700 0.114 0.000 1.052 479 T CA 1.138 63.284 62.100 0.078 0.000 1.136 479 T CB -0.143 68.773 68.868 0.080 0.000 0.864 479 T HN 0.152 nan 8.240 nan 0.000 0.467 480 R N 1.049 121.631 120.500 0.136 0.000 2.126 480 R HA -0.175 4.114 4.340 -0.085 0.000 0.224 480 R C 1.820 178.164 176.300 0.073 0.000 1.128 480 R CA 2.309 58.486 56.100 0.129 0.000 0.895 480 R CB -0.089 30.292 30.300 0.135 0.000 0.817 480 R HN 0.248 nan 8.270 nan 0.000 0.435 481 K N -2.753 117.674 120.400 0.045 0.000 10.740 481 K HA -0.364 3.905 4.320 -0.085 0.000 0.498 481 K C 1.410 178.029 176.600 0.031 0.000 0.582 481 K CA 1.882 58.189 56.287 0.034 0.000 1.818 481 K CB -1.774 30.750 32.500 0.038 0.000 0.766 481 K HN 0.294 nan 8.250 nan 0.000 1.189 482 Q N 0.595 120.422 119.800 0.044 0.000 2.167 482 Q HA 0.174 4.464 4.340 -0.085 0.000 0.202 482 Q C 1.792 177.839 176.000 0.079 0.000 0.970 482 Q CA 2.623 58.455 55.803 0.049 0.000 0.855 482 Q CB -0.252 28.510 28.738 0.040 0.000 0.911 482 Q HN 0.522 nan 8.270 nan 0.000 0.438 483 A N 0.000 122.879 122.820 0.098 0.000 1.970 483 A HA -0.101 4.168 4.320 -0.085 0.000 0.216 483 A C 1.881 179.426 177.584 -0.065 0.000 1.170 483 A CA 1.193 53.246 52.037 0.027 0.000 0.645 483 A CB -0.387 18.631 19.000 0.030 0.000 0.816 483 A HN 0.513 nan 8.150 nan 0.000 0.447 484 E N -0.005 120.181 120.200 -0.023 0.000 2.077 484 E HA -0.120 4.179 4.350 -0.085 0.000 0.193 484 E C 2.323 178.906 176.600 -0.030 0.000 0.989 484 E CA 0.980 57.362 56.400 -0.030 0.000 0.800 484 E CB -0.275 29.419 29.700 -0.009 0.000 0.746 484 E HN 0.610 nan 8.360 nan 0.000 0.452 485 A N 1.762 124.574 122.820 -0.013 0.000 1.877 485 A HA -0.216 4.053 4.320 -0.085 0.000 0.216 485 A C 1.615 179.186 177.584 -0.022 0.000 1.186 485 A CA 1.801 53.831 52.037 -0.012 0.000 0.620 485 A CB -0.465 18.534 19.000 -0.001 0.000 0.822 485 A HN 0.092 nan 8.150 nan 0.000 0.443 486 D N -0.763 119.624 120.400 -0.021 0.000 2.384 486 D HA 0.221 4.810 4.640 -0.085 0.000 0.222 486 D C 1.126 177.366 176.300 -0.100 0.000 0.976 486 D CA 1.508 55.481 54.000 -0.044 0.000 0.915 486 D CB -0.408 40.383 40.800 -0.016 0.000 0.896 486 D HN 0.782 nan 8.370 nan 0.000 0.523 487 E N -1.485 118.657 120.200 -0.096 0.000 2.694 487 E HA -0.176 4.123 4.350 -0.085 0.000 0.272 487 E C -0.048 176.458 176.600 -0.156 0.000 1.040 487 E CA 0.772 57.113 56.400 -0.099 0.000 0.809 487 E CB -2.358 nan 29.700 nan 0.000 1.389 487 E HN 0.202 nan 8.360 nan 0.000 0.413 488 V N 0.482 120.253 119.914 -0.238 0.000 2.495 488 V HA 0.619 4.688 4.120 -0.085 0.000 0.298 488 V C -0.011 175.934 176.094 -0.249 0.000 1.031 488 V CA -0.615 61.473 62.300 -0.352 0.000 0.871 488 V CB 2.030 33.370 31.823 -0.805 0.000 0.988 488 V HN 0.477 nan 8.190 nan 0.000 0.432 489 D N 3.700 123.993 120.400 -0.177 0.000 2.347 489 D HA 0.279 4.868 4.640 -0.085 0.000 0.235 489 D C 1.093 177.334 176.300 -0.099 0.000 1.149 489 D CA -0.367 53.574 54.000 -0.099 0.000 0.850 489 D CB 1.329 42.100 40.800 -0.049 0.000 1.061 489 D HN 0.604 nan 8.370 nan 0.000 0.487 490 I N 0.108 120.636 120.570 -0.070 0.000 3.291 490 I HA 0.025 4.144 4.170 -0.085 0.000 0.279 490 I C 0.375 176.476 176.117 -0.026 0.000 1.294 490 I CA 0.308 61.577 61.300 -0.051 0.000 1.428 490 I CB 0.210 38.198 38.000 -0.019 0.000 1.070 490 I HN -0.003 nan 8.210 nan 0.000 0.478 491 D N 1.579 121.982 120.400 0.004 0.000 2.355 491 D HA 0.096 4.685 4.640 -0.085 0.000 0.218 491 D C 0.143 176.468 176.300 0.041 0.000 1.004 491 D CA 0.664 54.682 54.000 0.030 0.000 0.880 491 D CB 0.326 41.154 40.800 0.047 0.000 0.911 491 D HN 0.588 nan 8.370 nan 0.000 0.528 492 E N -0.596 119.627 120.200 0.039 0.000 2.288 492 E HA 0.135 4.434 4.350 -0.085 0.000 0.268 492 E C -0.574 176.103 176.600 0.128 0.000 0.885 492 E CA -0.936 55.519 56.400 0.091 0.000 0.767 492 E CB 1.902 31.648 29.700 0.077 0.000 1.220 492 E HN -0.007 nan 8.360 nan 0.000 0.427 493 W N 3.039 124.325 121.300 -0.024 0.000 2.626 493 W HA -0.064 4.544 4.660 -0.087 0.000 0.331 493 W C -0.402 176.100 176.519 -0.028 0.000 1.076 493 W CA 1.571 58.905 57.345 -0.019 0.000 1.239 493 W CB 0.460 29.915 29.460 -0.009 0.000 1.129 493 W HN 0.453 nan 8.180 nan 0.000 0.557 494 T N 4.581 118.997 114.554 -0.229 0.000 2.868 494 T HA 0.267 4.566 4.350 -0.085 0.000 0.306 494 T C 0.022 174.585 174.700 -0.229 0.000 1.224 494 T CA -0.531 61.480 62.100 -0.147 0.000 1.012 494 T CB 1.641 70.422 68.868 -0.146 0.000 1.221 494 T HN 0.508 nan 8.240 nan 0.000 0.499 495 E N 1.347 121.486 120.200 -0.103 0.000 3.067 495 E HA 0.346 4.645 4.350 -0.085 0.000 0.188 495 E C 0.165 176.738 176.600 -0.044 0.000 0.964 495 E CA -0.549 55.805 56.400 -0.077 0.000 1.286 495 E CB 0.199 29.898 29.700 -0.002 0.000 1.051 495 E HN 0.646 nan 8.360 nan 0.000 0.465 496 A N 0.973 123.761 122.820 -0.053 0.000 2.477 496 A HA 0.410 4.679 4.320 -0.085 0.000 0.246 496 A C 0.149 177.746 177.584 0.021 0.000 1.078 496 A CA -0.113 51.905 52.037 -0.031 0.000 0.770 496 A CB 0.514 19.431 19.000 -0.138 0.000 1.011 496 A HN 0.123 nan 8.150 nan 0.000 0.494 497 V N 4.809 124.722 119.914 -0.001 0.000 2.443 497 V HA 0.312 4.382 4.120 -0.085 0.000 0.293 497 V C -0.560 175.532 176.094 -0.004 0.000 1.021 497 V CA -0.436 61.847 62.300 -0.028 0.000 0.848 497 V CB 1.306 33.110 31.823 -0.031 0.000 0.998 497 V HN 0.692 nan 8.190 nan 0.000 0.424 498 I N 5.535 126.105 120.570 0.001 0.000 2.354 498 I HA 0.506 4.625 4.170 -0.085 0.000 0.286 498 I C 0.173 176.276 176.117 -0.023 0.000 1.007 498 I CA -0.606 60.699 61.300 0.008 0.000 1.167 498 I CB 1.587 39.625 38.000 0.063 0.000 1.320 498 I HN 0.529 nan 8.210 nan 0.000 0.458 499 R N 3.882 124.371 120.500 -0.019 0.000 2.357 499 R HA 0.383 4.672 4.340 -0.085 0.000 0.296 499 R C -0.492 175.793 176.300 -0.025 0.000 1.052 499 R CA -0.525 55.561 56.100 -0.024 0.000 0.988 499 R CB 1.109 31.401 30.300 -0.013 0.000 1.025 499 R HN 0.465 nan 8.270 nan 0.000 0.469 500 D N 0.977 121.357 120.400 -0.033 0.000 2.586 500 D HA 0.261 4.850 4.640 -0.085 0.000 0.254 500 D C 0.811 177.091 176.300 -0.032 0.000 1.248 500 D CA 0.605 54.586 54.000 -0.031 0.000 0.843 500 D CB 0.272 41.050 40.800 -0.038 0.000 1.332 500 D HN 0.721 nan 8.370 nan 0.000 0.523 501 G N 3.458 112.244 108.800 -0.024 0.000 2.675 501 G HA2 -0.368 3.542 3.960 -0.085 0.000 0.312 501 G HA3 -0.368 3.542 3.960 -0.085 0.000 0.312 501 G C 0.646 175.531 174.900 -0.024 0.000 1.186 501 G CA 0.387 45.474 45.100 -0.022 0.000 0.965 501 G HN 0.520 nan 8.290 nan 0.000 0.548 502 N N 0.965 119.647 118.700 -0.030 0.000 2.291 502 N HA 0.275 4.964 4.740 -0.085 0.000 0.244 502 N C -0.099 175.379 175.510 -0.053 0.000 1.216 502 N CA -0.179 52.851 53.050 -0.033 0.000 0.879 502 N CB 0.748 39.220 38.487 -0.025 0.000 1.167 502 N HN 0.364 nan 8.380 nan 0.000 0.515 503 K N 0.978 121.340 120.400 -0.062 0.000 2.098 503 K HA 0.582 4.851 4.320 -0.085 0.000 0.258 503 K C -0.799 175.745 176.600 -0.094 0.000 0.973 503 K CA -0.600 55.632 56.287 -0.091 0.000 0.898 503 K CB 2.406 34.853 32.500 -0.089 0.000 1.057 503 K HN -0.223 nan 8.250 nan 0.000 0.447 504 V N 2.491 122.323 119.914 -0.137 0.000 2.668 504 V HA 0.344 4.413 4.120 -0.085 0.000 0.304 504 V C -0.861 175.097 176.094 -0.227 0.000 1.071 504 V CA -0.950 61.264 62.300 -0.142 0.000 0.894 504 V CB 1.879 33.631 31.823 -0.120 0.000 1.008 504 V HN 0.701 nan 8.190 nan 0.000 0.425 505 R N 2.844 123.213 120.500 -0.218 0.000 2.310 505 R HA 0.708 4.998 4.340 -0.085 0.000 0.324 505 R C -1.162 174.887 176.300 -0.419 0.000 0.955 505 R CA -0.546 55.338 56.100 -0.360 0.000 0.830 505 R CB 2.096 32.206 30.300 -0.316 0.000 1.154 505 R HN 0.530 nan 8.270 nan 0.000 0.458 506 V N 4.778 124.323 119.914 -0.616 0.000 2.370 506 V HA 0.307 4.377 4.120 -0.085 0.000 0.279 506 V C -0.752 174.929 176.094 -0.688 0.000 1.029 506 V CA -0.677 61.230 62.300 -0.655 0.000 0.870 506 V CB 0.721 31.895 31.823 -1.081 0.000 0.984 506 V HN 0.580 nan 8.190 nan 0.000 0.451 507 Y N 4.863 124.910 120.300 -0.423 0.000 2.377 507 Y HA 0.758 5.255 4.550 -0.089 0.000 0.339 507 Y C 0.276 175.943 175.900 -0.388 0.000 1.011 507 Y CA -0.600 57.276 58.100 -0.372 0.000 1.093 507 Y CB 1.847 40.146 38.460 -0.268 0.000 1.201 507 Y HN 0.477 nan 8.280 nan 0.000 0.455 508 M N 1.654 121.097 119.600 -0.262 0.000 2.593 508 M HA 0.525 4.954 4.480 -0.085 0.000 0.290 508 M C -1.151 174.979 176.300 -0.283 0.000 1.244 508 M CA -0.718 54.400 55.300 -0.303 0.000 0.857 508 M CB 2.814 35.207 32.600 -0.345 0.000 1.738 508 M HN 0.493 nan 8.290 nan 0.000 0.461 509 T N 1.048 115.368 114.554 -0.389 0.000 2.824 509 T HA 0.497 4.796 4.350 -0.085 0.000 0.282 509 T C -0.485 174.042 174.700 -0.287 0.000 0.993 509 T CA -0.772 61.120 62.100 -0.346 0.000 0.967 509 T CB 1.418 70.030 68.868 -0.426 0.000 0.960 509 T HN 0.688 nan 8.240 nan 0.000 0.441 510 S N 2.011 117.616 115.700 -0.159 0.000 2.433 510 S HA 0.730 5.149 4.470 -0.085 0.000 0.310 510 S C -0.645 173.813 174.600 -0.238 0.000 1.097 510 S CA -0.624 57.418 58.200 -0.264 0.000 1.103 510 S CB 0.702 63.692 63.200 -0.349 0.000 0.992 510 S HN 0.460 nan 8.310 nan 0.000 0.469 511 V N 2.922 122.737 119.914 -0.166 0.000 2.612 511 V HA 0.670 4.739 4.120 -0.085 0.000 0.301 511 V C 0.438 176.520 176.094 -0.019 0.000 1.059 511 V CA -0.797 61.520 62.300 0.027 0.000 0.886 511 V CB 1.416 33.387 31.823 0.246 0.000 1.007 511 V HN 1.231 nan 8.190 nan 0.000 0.426 512 A N 7.086 129.955 122.820 0.082 0.000 2.546 512 A HA 0.500 4.769 4.320 -0.085 0.000 0.243 512 A C -1.712 175.817 177.584 -0.092 0.000 1.063 512 A CA -0.315 51.779 52.037 0.097 0.000 0.757 512 A CB -0.008 19.189 19.000 0.329 0.000 0.991 512 A HN 0.680 nan 8.150 nan 0.000 0.503 513 P HA 0.303 nan 4.420 nan 0.000 0.253 513 P C -0.955 176.198 177.300 -0.244 0.000 1.872 513 P CA -0.141 62.783 63.100 -0.293 0.000 1.148 513 P CB 0.447 31.820 31.700 -0.545 0.000 1.753 514 S N -0.002 115.574 115.700 -0.207 0.000 2.547 514 S HA 0.537 4.957 4.470 -0.085 0.000 0.281 514 S C -0.403 174.081 174.600 -0.193 0.000 1.118 514 S CA -0.416 57.701 58.200 -0.139 0.000 0.947 514 S CB 0.898 64.131 63.200 0.056 0.000 1.053 514 S HN 0.011 nan 8.310 nan 0.000 0.482 515 F N 1.868 121.822 119.950 0.007 0.000 2.450 515 F HA 0.148 4.622 4.527 -0.087 0.000 0.339 515 F C 2.122 177.852 175.800 -0.117 0.000 1.146 515 F CA -0.204 57.769 58.000 -0.045 0.000 1.267 515 F CB 0.801 39.891 39.000 0.150 0.000 1.178 515 F HN 0.753 nan 8.300 nan 0.000 0.585 516 S N 0.294 115.871 115.700 -0.205 0.000 2.447 516 S HA -0.079 4.340 4.470 -0.085 0.000 0.233 516 S C 0.410 174.978 174.600 -0.053 0.000 1.006 516 S CA 0.474 58.376 58.200 -0.496 0.000 0.957 516 S CB -0.280 62.119 63.200 -1.336 0.000 0.773 516 S HN 0.676 nan 8.310 nan 0.000 0.507 517 Q N 1.814 121.651 119.800 0.061 0.000 2.372 517 Q HA 0.309 4.598 4.340 -0.085 0.000 0.259 517 Q C -2.026 174.159 176.000 0.309 0.000 0.993 517 Q CA -2.264 53.638 55.803 0.166 0.000 0.854 517 Q CB 1.734 30.546 28.738 0.123 0.000 1.231 517 Q HN 0.259 nan 8.270 nan 0.000 0.462 518 P HA -0.116 nan 4.420 nan 0.000 0.226 518 P C 0.027 177.399 177.300 0.121 0.000 1.153 518 P CA 0.899 64.113 63.100 0.191 0.000 0.777 518 P CB 0.485 32.276 31.700 0.152 0.000 0.794 519 S N -0.943 114.883 115.700 0.209 0.000 2.587 519 S HA 0.667 5.086 4.470 -0.085 0.000 0.269 519 S C -1.287 173.498 174.600 0.308 0.000 1.154 519 S CA -0.914 57.361 58.200 0.124 0.000 0.824 519 S CB 1.097 64.324 63.200 0.045 0.000 1.118 519 S HN 0.102 nan 8.310 nan 0.000 0.462 520 F N -1.415 118.583 119.950 0.081 0.000 2.693 520 F HA 0.846 5.324 4.527 -0.082 0.000 0.309 520 F C -1.247 174.648 175.800 0.159 0.000 1.129 520 F CA -0.727 57.336 58.000 0.105 0.000 0.948 520 F CB 1.307 40.314 39.000 0.012 0.000 1.315 520 F HN 0.619 nan 8.300 nan 0.000 0.447 521 T N 2.672 117.430 114.554 0.340 0.000 2.841 521 T HA 0.729 5.028 4.350 -0.085 0.000 0.283 521 T C -0.524 174.316 174.700 0.234 0.000 1.000 521 T CA -0.481 61.769 62.100 0.249 0.000 0.977 521 T CB 1.671 70.668 68.868 0.215 0.000 0.979 521 T HN 1.109 nan 8.240 nan 0.000 0.446 522 V N 0.028 120.042 119.914 0.166 0.000 3.156 522 V HA 0.752 4.821 4.120 -0.085 0.000 0.310 522 V C -1.217 174.930 176.094 0.089 0.000 1.234 522 V CA -1.393 60.984 62.300 0.128 0.000 1.065 522 V CB 1.881 33.785 31.823 0.135 0.000 1.088 522 V HN 0.707 nan 8.190 nan 0.000 0.451 523 K N 0.632 121.068 120.400 0.060 0.000 2.164 523 K HA 0.411 4.680 4.320 -0.085 0.000 0.258 523 K C -0.298 176.334 176.600 0.053 0.000 0.951 523 K CA -0.544 55.774 56.287 0.051 0.000 0.844 523 K CB 1.801 34.320 32.500 0.032 0.000 1.099 523 K HN 0.901 nan 8.250 nan 0.000 0.435 524 E N 0.850 121.088 120.200 0.063 0.000 2.820 524 E HA -0.188 4.111 4.350 -0.085 0.000 0.251 524 E C 0.557 177.180 176.600 0.038 0.000 0.944 524 E CA 1.359 57.796 56.400 0.062 0.000 0.955 524 E CB -0.011 29.725 29.700 0.060 0.000 0.904 524 E HN 0.832 nan 8.360 nan 0.000 0.513 525 G N 4.048 112.868 108.800 0.034 0.000 2.213 525 G HA2 -0.223 3.687 3.960 -0.085 0.000 0.236 525 G HA3 -0.223 3.687 3.960 -0.085 0.000 0.236 525 G C -0.149 174.748 174.900 -0.005 0.000 0.991 525 G CA 0.061 45.170 45.100 0.015 0.000 0.629 525 G HN 0.648 nan 8.290 nan 0.000 0.517 526 D N 1.156 121.550 120.400 -0.010 0.000 2.443 526 D HA 0.338 4.927 4.640 -0.085 0.000 0.239 526 D C 0.547 176.789 176.300 -0.097 0.000 1.136 526 D CA 0.216 54.188 54.000 -0.047 0.000 0.879 526 D CB 0.755 41.528 40.800 -0.044 0.000 1.195 526 D HN 0.434 nan 8.370 nan 0.000 0.443 527 E N 1.539 121.667 120.200 -0.120 0.000 2.052 527 E HA 0.217 4.516 4.350 -0.085 0.000 0.283 527 E C -1.058 175.375 176.600 -0.279 0.000 1.071 527 E CA -0.487 55.805 56.400 -0.179 0.000 0.851 527 E CB 0.533 30.157 29.700 -0.127 0.000 1.066 527 E HN 0.090 nan 8.360 nan 0.000 0.396 528 V N 4.355 123.973 119.914 -0.494 0.000 2.394 528 V HA 0.242 4.311 4.120 -0.085 0.000 0.282 528 V C 0.215 175.914 176.094 -0.658 0.000 1.031 528 V CA -0.536 61.393 62.300 -0.619 0.000 0.881 528 V CB 1.701 32.998 31.823 -0.877 0.000 0.982 528 V HN 0.619 nan 8.190 nan 0.000 0.451 529 T N 4.552 118.826 114.554 -0.466 0.000 2.779 529 T HA 0.550 4.849 4.350 -0.085 0.000 0.280 529 T C -0.335 174.072 174.700 -0.487 0.000 0.987 529 T CA -0.328 61.532 62.100 -0.399 0.000 0.966 529 T CB 1.565 70.239 68.868 -0.324 0.000 0.933 529 T HN 0.360 nan 8.240 nan 0.000 0.442 530 V N 4.910 124.562 119.914 -0.436 0.000 2.398 530 V HA 0.502 4.571 4.120 -0.085 0.000 0.286 530 V C -0.423 175.292 176.094 -0.631 0.000 1.026 530 V CA -0.812 61.106 62.300 -0.637 0.000 0.868 530 V CB 1.222 32.584 31.823 -0.767 0.000 0.982 530 V HN 0.723 nan 8.190 nan 0.000 0.443 531 I N 5.393 125.532 120.570 -0.719 0.000 2.378 531 I HA 0.553 4.672 4.170 -0.085 0.000 0.291 531 I C -0.262 175.555 176.117 -0.500 0.000 0.992 531 I CA -0.248 60.706 61.300 -0.576 0.000 1.154 531 I CB 1.900 39.510 38.000 -0.651 0.000 1.315 531 I HN 0.292 nan 8.210 nan 0.000 0.448 532 V N 4.568 124.231 119.914 -0.420 0.000 2.588 532 V HA 0.620 4.689 4.120 -0.085 0.000 0.304 532 V C -0.311 175.609 176.094 -0.290 0.000 1.042 532 V CA -0.502 61.592 62.300 -0.343 0.000 0.877 532 V CB 2.114 33.752 31.823 -0.307 0.000 0.996 532 V HN 0.742 nan 8.190 nan 0.000 0.425 533 T N 3.455 117.868 114.554 -0.236 0.000 2.840 533 T HA 0.318 4.617 4.350 -0.085 0.000 0.287 533 T C -0.357 174.245 174.700 -0.162 0.000 0.991 533 T CA -0.461 61.490 62.100 -0.248 0.000 0.964 533 T CB 1.059 69.797 68.868 -0.216 0.000 0.954 533 T HN 0.592 nan 8.240 nan 0.000 0.438 534 N N 3.702 122.308 118.700 -0.157 0.000 2.469 534 N HA 0.221 4.910 4.740 -0.085 0.000 0.239 534 N C 0.285 175.797 175.510 0.003 0.000 1.053 534 N CA -0.455 52.572 53.050 -0.038 0.000 0.937 534 N CB 0.342 38.831 38.487 0.004 0.000 1.163 534 N HN 0.592 nan 8.380 nan 0.000 0.509 535 L N 1.191 122.438 121.223 0.040 0.000 2.667 535 L HA 0.244 4.533 4.340 -0.085 0.000 0.232 535 L C 0.187 177.120 176.870 0.105 0.000 1.138 535 L CA -0.249 54.635 54.840 0.073 0.000 0.921 535 L CB -0.024 42.092 42.059 0.096 0.000 1.180 535 L HN 0.320 nan 8.230 nan 0.000 0.487 536 D N 1.540 122.018 120.400 0.130 0.000 2.423 536 D HA -0.008 4.582 4.640 -0.085 0.000 0.238 536 D C 0.780 177.144 176.300 0.107 0.000 1.142 536 D CA 0.515 54.599 54.000 0.140 0.000 0.884 536 D CB 1.053 41.973 40.800 0.200 0.000 1.199 536 D HN 0.318 nan 8.370 nan 0.000 0.438 537 E N 0.698 120.952 120.200 0.090 0.000 2.583 537 E HA 0.189 4.489 4.350 -0.085 0.000 0.213 537 E C 0.153 176.791 176.600 0.063 0.000 0.989 537 E CA -0.175 56.271 56.400 0.077 0.000 0.991 537 E CB 0.677 30.417 29.700 0.067 0.000 1.040 537 E HN 0.356 nan 8.360 nan 0.000 0.481 538 I N 2.311 122.918 120.570 0.062 0.000 2.395 538 I HA 0.063 4.182 4.170 -0.085 0.000 0.289 538 I C 0.421 176.560 176.117 0.036 0.000 1.023 538 I CA -0.786 60.541 61.300 0.046 0.000 1.350 538 I CB 0.706 38.737 38.000 0.051 0.000 1.409 538 I HN -0.106 nan 8.210 nan 0.000 0.507 539 D N 5.287 125.702 120.400 0.025 0.000 2.571 539 D HA -0.137 4.452 4.640 -0.085 0.000 0.231 539 D C 0.795 177.103 176.300 0.012 0.000 1.133 539 D CA 1.149 55.158 54.000 0.015 0.000 0.862 539 D CB 0.432 41.236 40.800 0.007 0.000 1.179 539 D HN 0.640 nan 8.370 nan 0.000 0.474 540 D N 1.194 121.598 120.400 0.007 0.000 2.946 540 D HA -0.230 4.359 4.640 -0.085 0.000 0.202 540 D C 0.024 176.316 176.300 -0.013 0.000 1.068 540 D CA 0.385 54.389 54.000 0.006 0.000 1.011 540 D CB -0.982 39.828 40.800 0.017 0.000 1.105 540 D HN 0.323 nan 8.370 nan 0.000 0.425 541 L N 2.183 123.390 121.223 -0.027 0.000 2.384 541 L HA 0.306 4.595 4.340 -0.085 0.000 0.258 541 L C -0.088 176.650 176.870 -0.219 0.000 1.266 541 L CA 0.442 55.229 54.840 -0.088 0.000 1.162 541 L CB -0.194 41.852 42.059 -0.022 0.000 1.375 541 L HN -0.082 nan 8.230 nan 0.000 0.420 542 T N 3.468 117.864 114.554 -0.263 0.000 2.889 542 T HA 0.459 4.758 4.350 -0.085 0.000 0.291 542 T C -0.273 174.129 174.700 -0.498 0.000 0.995 542 T CA -0.295 61.557 62.100 -0.412 0.000 1.092 542 T CB 0.641 69.145 68.868 -0.606 0.000 0.954 542 T HN 0.379 nan 8.240 nan 0.000 0.506 543 H N -0.170 118.826 119.070 -0.124 0.000 2.834 543 H HA 0.687 5.191 4.556 -0.087 0.000 0.369 543 H C 0.185 175.570 175.328 0.096 0.000 1.174 543 H CA -0.802 55.294 56.048 0.079 0.000 1.165 543 H CB 2.061 31.855 29.762 0.054 0.000 1.820 543 H HN 0.831 nan 8.280 nan 0.000 0.558 544 G N 0.030 109.141 108.800 0.519 0.000 2.605 544 G HA2 0.469 4.378 3.960 -0.085 0.000 0.296 544 G HA3 0.469 4.378 3.960 -0.085 0.000 0.296 544 G C -1.999 173.209 174.900 0.514 0.000 1.304 544 G CA -0.545 44.878 45.100 0.538 0.000 0.941 544 G HN 0.358 nan 8.290 nan 0.000 0.475 545 F N 1.207 121.274 119.950 0.195 0.000 2.460 545 F HA 0.666 5.143 4.527 -0.083 0.000 0.341 545 F C -0.314 175.441 175.800 -0.075 0.000 1.130 545 F CA -0.440 57.586 58.000 0.042 0.000 0.962 545 F CB 2.297 41.236 39.000 -0.102 0.000 1.171 545 F HN 0.375 nan 8.300 nan 0.000 0.436 546 T N 7.297 121.411 114.554 -0.733 0.000 2.812 546 T HA 0.405 4.704 4.350 -0.085 0.000 0.282 546 T C -0.858 173.345 174.700 -0.827 0.000 0.990 546 T CA -0.452 61.236 62.100 -0.688 0.000 0.960 546 T CB 1.327 69.671 68.868 -0.873 0.000 0.948 546 T HN 0.598 nan 8.240 nan 0.000 0.438 547 M N 3.390 122.653 119.600 -0.562 0.000 2.129 547 M HA 0.575 5.004 4.480 -0.085 0.000 0.348 547 M C 0.447 176.664 176.300 -0.139 0.000 1.116 547 M CA -0.535 54.523 55.300 -0.404 0.000 1.022 547 M CB 0.491 32.769 32.600 -0.537 0.000 1.599 547 M HN 0.653 nan 8.290 nan 0.000 0.449 548 G N 4.014 112.846 108.800 0.054 0.000 2.313 548 G HA2 0.203 4.112 3.960 -0.085 0.000 0.250 548 G HA3 0.203 4.112 3.960 -0.085 0.000 0.250 548 G C 0.250 175.304 174.900 0.257 0.000 1.281 548 G CA -0.270 44.948 45.100 0.198 0.000 0.917 548 G HN 0.985 nan 8.290 nan 0.000 0.501 549 N N 0.239 119.040 118.700 0.167 0.000 2.828 549 N HA -0.172 4.517 4.740 -0.085 0.000 0.248 549 N C 0.501 175.971 175.510 -0.068 0.000 1.044 549 N CA 1.623 54.728 53.050 0.093 0.000 0.851 549 N CB -1.195 37.389 38.487 0.163 0.000 1.136 549 N HN 0.791 nan 8.380 nan 0.000 0.572 550 H N -0.862 118.105 119.070 -0.172 0.000 2.592 550 H HA 0.454 4.959 4.556 -0.085 0.000 0.279 550 H C 1.435 176.628 175.328 -0.225 0.000 1.089 550 H CA 0.478 56.373 56.048 -0.255 0.000 1.150 550 H CB 0.244 29.718 29.762 -0.480 0.000 1.575 550 H HN 0.328 nan 8.280 nan 0.000 0.547 551 G N 0.925 109.686 108.800 -0.065 0.000 2.323 551 G HA2 -0.238 3.671 3.960 -0.085 0.000 0.292 551 G HA3 -0.238 3.671 3.960 -0.085 0.000 0.292 551 G C -0.386 174.477 174.900 -0.062 0.000 1.040 551 G CA 0.615 45.686 45.100 -0.049 0.000 0.942 551 G HN 0.301 nan 8.290 nan 0.000 0.506 552 V N -0.366 119.481 119.914 -0.112 0.000 2.686 552 V HA 0.906 4.975 4.120 -0.085 0.000 0.306 552 V C 0.079 176.126 176.094 -0.078 0.000 1.065 552 V CA 0.035 62.271 62.300 -0.108 0.000 0.894 552 V CB 1.937 33.602 31.823 -0.263 0.000 1.004 552 V HN 1.712 nan 8.190 nan 0.000 0.424 553 A N 6.809 129.633 122.820 0.007 0.000 2.512 553 A HA 0.887 5.157 4.320 -0.085 0.000 0.294 553 A C -1.027 176.640 177.584 0.138 0.000 1.054 553 A CA -0.474 51.589 52.037 0.042 0.000 0.756 553 A CB 1.738 20.747 19.000 0.014 0.000 1.293 553 A HN 1.264 nan 8.150 nan 0.000 0.395 554 M N 1.077 120.800 119.600 0.205 0.000 2.470 554 M HA 0.676 5.106 4.480 -0.085 0.000 0.285 554 M C -0.796 175.671 176.300 0.278 0.000 1.213 554 M CA -0.413 55.020 55.300 0.223 0.000 0.901 554 M CB 1.951 34.632 32.600 0.134 0.000 1.718 554 M HN 0.682 nan 8.290 nan 0.000 0.469 555 E N 1.895 122.216 120.200 0.202 0.000 2.338 555 E HA 0.449 4.749 4.350 -0.085 0.000 0.272 555 E C -1.389 175.106 176.600 -0.175 0.000 1.029 555 E CA -0.524 55.785 56.400 -0.152 0.000 0.872 555 E CB 1.212 30.760 29.700 -0.253 0.000 1.015 555 E HN 0.644 nan 8.360 nan 0.000 0.417 556 V N 4.430 124.197 119.914 -0.246 0.000 2.327 556 V HA 0.345 4.414 4.120 -0.085 0.000 0.272 556 V C 0.658 176.610 176.094 -0.237 0.000 1.019 556 V CA -0.738 61.428 62.300 -0.224 0.000 0.814 556 V CB 0.883 32.634 31.823 -0.120 0.000 1.040 556 V HN 0.760 nan 8.190 nan 0.000 0.440 557 G N 4.386 113.049 108.800 -0.228 0.000 2.667 557 G HA2 0.420 4.329 3.960 -0.085 0.000 0.250 557 G HA3 0.420 4.329 3.960 -0.085 0.000 0.250 557 G C -2.436 172.476 174.900 0.019 0.000 1.212 557 G CA -1.192 43.864 45.100 -0.072 0.000 0.874 557 G HN 0.500 nan 8.290 nan 0.000 0.561 558 P HA 0.006 nan 4.420 nan 0.000 0.261 558 P C -0.212 177.204 177.300 0.194 0.000 1.183 558 P CA 0.482 63.655 63.100 0.122 0.000 0.761 558 P CB 0.831 32.596 31.700 0.110 0.000 0.785 559 Q N -1.663 118.195 119.800 0.096 0.000 2.460 559 Q HA -0.244 4.045 4.340 -0.085 0.000 0.248 559 Q C 0.172 176.124 176.000 -0.080 0.000 0.847 559 Q CA 1.285 57.142 55.803 0.089 0.000 1.214 559 Q CB -2.041 26.830 28.738 0.222 0.000 1.523 559 Q HN 0.715 nan 8.270 nan 0.000 0.602 560 Q N 0.041 119.615 119.800 -0.378 0.000 2.227 560 Q HA 0.471 4.760 4.340 -0.085 0.000 0.245 560 Q C -0.758 174.562 176.000 -1.133 0.000 0.926 560 Q CA -0.044 55.115 55.803 -1.073 0.000 0.895 560 Q CB 1.162 29.287 28.738 -1.022 0.000 1.230 560 Q HN 0.062 nan 8.270 nan 0.000 0.450 561 T N 2.170 115.580 114.554 -1.907 0.000 2.792 561 T HA 0.515 4.814 4.350 -0.085 0.000 0.280 561 T C -1.185 173.006 174.700 -0.848 0.000 0.990 561 T CA -0.485 60.872 62.100 -1.238 0.000 0.960 561 T CB 1.440 69.522 68.868 -1.310 0.000 0.939 561 T HN 0.478 nan 8.240 nan 0.000 0.439 562 S N 1.830 117.240 115.700 -0.483 0.000 2.541 562 S HA 0.805 5.225 4.470 -0.085 0.000 0.280 562 S C -0.673 173.780 174.600 -0.244 0.000 1.112 562 S CA -0.870 57.161 58.200 -0.281 0.000 0.925 562 S CB 1.757 64.822 63.200 -0.225 0.000 1.067 562 S HN 0.857 nan 8.310 nan 0.000 0.479 563 S N 1.012 116.608 115.700 -0.174 0.000 2.569 563 S HA 0.904 5.323 4.470 -0.085 0.000 0.280 563 S C -1.232 173.295 174.600 -0.123 0.000 1.111 563 S CA -0.764 57.316 58.200 -0.199 0.000 0.887 563 S CB 1.800 64.878 63.200 -0.204 0.000 1.095 563 S HN 0.760 nan 8.310 nan 0.000 0.476 564 V N 1.129 120.973 119.914 -0.116 0.000 3.048 564 V HA 0.769 4.838 4.120 -0.085 0.000 0.303 564 V C -1.311 174.801 176.094 0.030 0.000 1.214 564 V CA -0.115 62.180 62.300 -0.009 0.000 0.984 564 V CB 2.356 34.222 31.823 0.070 0.000 1.054 564 V HN 1.188 nan 8.190 nan 0.000 0.430 565 T N 6.508 121.103 114.554 0.069 0.000 2.841 565 T HA 0.857 5.157 4.350 -0.085 0.000 0.283 565 T C -1.071 173.740 174.700 0.186 0.000 1.000 565 T CA -0.172 61.931 62.100 0.005 0.000 0.977 565 T CB 1.180 70.005 68.868 -0.071 0.000 0.979 565 T HN 0.825 nan 8.240 nan 0.000 0.446 566 F N -0.360 119.572 119.950 -0.031 0.000 2.668 566 F HA 0.806 5.281 4.527 -0.086 0.000 0.309 566 F C -1.472 174.335 175.800 0.012 0.000 1.117 566 F CA -1.474 56.528 58.000 0.003 0.000 0.951 566 F CB 0.747 39.774 39.000 0.046 0.000 1.323 566 F HN 0.253 nan 8.300 nan 0.000 0.451 567 V N 1.962 121.957 119.914 0.136 0.000 2.439 567 V HA 0.681 4.751 4.120 -0.085 0.000 0.282 567 V C 0.192 176.412 176.094 0.209 0.000 1.039 567 V CA -0.528 61.804 62.300 0.053 0.000 0.913 567 V CB 1.308 33.149 31.823 0.031 0.000 0.983 567 V HN 1.048 nan 8.190 nan 0.000 0.460 568 A N 3.902 126.813 122.820 0.151 0.000 2.650 568 A HA 0.641 4.910 4.320 -0.085 0.000 0.320 568 A C 1.275 178.922 177.584 0.106 0.000 1.466 568 A CA 0.247 52.423 52.037 0.231 0.000 1.099 568 A CB 0.335 19.447 19.000 0.186 0.000 1.136 568 A HN 1.186 nan 8.150 nan 0.000 0.532 569 A N 2.741 125.591 122.820 0.049 0.000 1.969 569 A HA 0.023 4.292 4.320 -0.085 0.000 0.218 569 A C 0.848 178.451 177.584 0.032 0.000 1.169 569 A CA 0.879 52.926 52.037 0.017 0.000 0.635 569 A CB -0.107 18.883 19.000 -0.018 0.000 0.810 569 A HN 0.645 nan 8.150 nan 0.000 0.445 570 N N -0.334 118.390 118.700 0.042 0.000 2.269 570 N HA 0.448 5.138 4.740 -0.085 0.000 0.304 570 N C -3.106 172.529 175.510 0.208 0.000 1.072 570 N CA -1.628 51.483 53.050 0.102 0.000 0.802 570 N CB 1.886 40.435 38.487 0.104 0.000 1.348 570 N HN 0.073 nan 8.380 nan 0.000 0.484 571 P HA 0.416 nan 4.420 nan 0.000 0.274 571 P C 0.305 177.774 177.300 0.281 0.000 1.256 571 P CA 0.204 63.429 63.100 0.210 0.000 0.795 571 P CB 0.724 32.497 31.700 0.120 0.000 1.038 572 G N -1.668 107.255 108.800 0.205 0.000 2.373 572 G HA2 0.048 3.957 3.960 -0.085 0.000 0.634 572 G HA3 0.048 3.957 3.960 -0.085 0.000 0.634 572 G C -1.544 173.341 174.900 -0.025 0.000 1.267 572 G CA -0.252 44.866 45.100 0.031 0.000 1.008 572 G HN 0.631 nan 8.290 nan 0.000 0.497 573 V N 0.100 119.828 119.914 -0.310 0.000 2.547 573 V HA 0.917 4.986 4.120 -0.085 0.000 0.299 573 V C -1.036 174.649 176.094 -0.681 0.000 1.040 573 V CA -0.775 61.326 62.300 -0.331 0.000 0.913 573 V CB 1.297 33.001 31.823 -0.200 0.000 0.992 573 V HN 1.062 nan 8.190 nan 0.000 0.449 574 Y N 3.349 123.477 120.300 -0.286 0.000 2.534 574 Y HA 0.518 5.017 4.550 -0.084 0.000 0.345 574 Y C -1.007 174.702 175.900 -0.319 0.000 1.031 574 Y CA -0.806 57.203 58.100 -0.152 0.000 1.022 574 Y CB 1.572 40.010 38.460 -0.036 0.000 1.292 574 Y HN 0.655 nan 8.280 nan 0.000 0.459 575 W N 3.454 124.742 121.300 -0.020 0.000 2.391 575 W HA 0.485 5.094 4.660 -0.086 0.000 0.311 575 W C -0.714 175.774 176.519 -0.052 0.000 1.087 575 W CA -0.803 56.459 57.345 -0.137 0.000 1.209 575 W CB 0.649 30.026 29.460 -0.138 0.000 1.273 575 W HN 0.433 nan 8.180 nan 0.000 0.482 576 Y N 2.500 122.830 120.300 0.049 0.000 2.320 576 Y HA 0.717 5.217 4.550 -0.083 0.000 0.324 576 Y C -0.509 175.439 175.900 0.079 0.000 1.190 576 Y CA -2.039 55.945 58.100 -0.193 0.000 1.215 576 Y CB 0.499 38.620 38.460 -0.565 0.000 1.221 576 Y HN 0.500 nan 8.280 nan 0.000 0.486 577 Y N 0.297 120.596 120.300 -0.001 0.000 2.638 577 Y HA 0.551 5.051 4.550 -0.083 0.000 0.335 577 Y C -1.371 174.711 175.900 0.305 0.000 1.155 577 Y CA -2.321 55.897 58.100 0.196 0.000 1.046 577 Y CB 0.514 38.986 38.460 0.019 0.000 1.303 577 Y HN 1.055 nan 8.280 nan 0.000 0.460 578 C N 4.046 123.603 119.300 0.428 0.000 2.435 578 C HA 0.312 4.721 4.460 -0.085 0.000 0.375 578 C C 1.009 176.210 174.990 0.353 0.000 1.281 578 C CA 0.180 59.414 59.018 0.359 0.000 1.963 578 C CB 0.301 28.174 27.740 0.222 0.000 2.490 578 C HN 0.993 nan 8.230 nan 0.000 0.557 579 Q N 4.412 124.424 119.800 0.353 0.000 2.247 579 Q HA 0.109 4.398 4.340 -0.085 0.000 0.211 579 Q C -0.140 176.053 176.000 0.322 0.000 0.861 579 Q CA 0.140 56.147 55.803 0.341 0.000 0.949 579 Q CB 0.276 29.061 28.738 0.079 0.000 1.115 579 Q HN 0.871 nan 8.270 nan 0.000 0.507 580 W N 1.123 122.606 121.300 0.305 0.000 2.318 580 W HA 0.368 4.983 4.660 -0.076 0.000 0.315 580 W C -0.999 175.507 176.519 -0.023 0.000 1.033 580 W CA -1.496 55.930 57.345 0.135 0.000 1.275 580 W CB 0.783 30.301 29.460 0.096 0.000 1.250 580 W HN -0.038 nan 8.180 nan 0.000 0.421 581 F N 4.322 124.129 119.950 -0.238 0.000 2.590 581 F HA -0.084 4.391 4.527 -0.085 0.000 0.389 581 F C 1.364 177.093 175.800 -0.120 0.000 1.049 581 F CA 0.950 58.599 58.000 -0.586 0.000 1.199 581 F CB 0.604 39.340 39.000 -0.440 0.000 1.058 581 F HN 0.383 nan 8.300 nan 0.000 0.556 582 C N 3.453 122.801 119.300 0.080 0.000 3.882 582 C HA 0.436 4.845 4.460 -0.085 0.000 0.340 582 C C -0.237 174.916 174.990 0.272 0.000 1.563 582 C CA -0.299 58.814 59.018 0.159 0.000 1.870 582 C CB -0.934 26.870 27.740 0.107 0.000 2.795 582 C HN 0.830 nan 8.230 nan 0.000 0.692 583 H N -1.037 118.137 119.070 0.174 0.000 2.988 583 H HA 0.335 4.840 4.556 -0.085 0.000 0.284 583 H C 0.689 176.130 175.328 0.189 0.000 1.284 583 H CA 0.461 56.603 56.048 0.157 0.000 1.431 583 H CB 1.411 31.243 29.762 0.118 0.000 1.954 583 H HN 0.022 nan 8.280 nan 0.000 0.509 584 A N 3.295 126.166 122.820 0.085 0.000 2.042 584 A HA -0.130 4.140 4.320 -0.085 0.000 0.222 584 A C 1.693 179.449 177.584 0.286 0.000 1.167 584 A CA 1.794 53.954 52.037 0.205 0.000 0.649 584 A CB -0.369 18.663 19.000 0.053 0.000 0.809 584 A HN 0.434 nan 8.150 nan 0.000 0.457 585 L N -1.288 120.215 121.223 0.468 0.000 2.791 585 L HA 0.149 4.438 4.340 -0.085 0.000 0.239 585 L C 1.626 178.522 176.870 0.045 0.000 1.203 585 L CA -0.043 54.914 54.840 0.195 0.000 1.002 585 L CB -0.458 41.672 42.059 0.118 0.000 1.295 585 L HN 0.506 nan 8.230 nan 0.000 0.504 586 H N 1.593 120.595 119.070 -0.114 0.000 2.261 586 H HA -0.262 4.243 4.556 -0.085 0.000 0.290 586 H C 2.181 177.369 175.328 -0.233 0.000 1.081 586 H CA 2.330 58.177 56.048 -0.334 0.000 1.196 586 H CB 0.198 29.311 29.762 -1.083 0.000 1.350 586 H HN 0.106 nan 8.280 nan 0.000 0.498 587 M N 0.220 119.616 119.600 -0.340 0.000 2.260 587 M HA -0.139 4.291 4.480 -0.085 0.000 0.261 587 M C 1.658 177.807 176.300 -0.251 0.000 1.066 587 M CA 1.522 56.633 55.300 -0.315 0.000 1.082 587 M CB -0.875 31.637 32.600 -0.148 0.000 1.388 587 M HN 0.407 nan 8.290 nan 0.000 0.419 588 E N -0.381 119.717 120.200 -0.170 0.000 2.478 588 E HA 0.103 4.402 4.350 -0.085 0.000 0.194 588 E C 0.795 177.344 176.600 -0.086 0.000 1.045 588 E CA -0.059 56.270 56.400 -0.119 0.000 0.868 588 E CB -0.136 29.525 29.700 -0.065 0.000 0.885 588 E HN 0.375 nan 8.360 nan 0.000 0.505 589 M N 2.803 122.324 119.600 -0.132 0.000 3.268 589 M HA 0.077 4.507 4.480 -0.085 0.000 0.249 589 M C -0.635 175.730 176.300 0.108 0.000 1.527 589 M CA 0.275 55.506 55.300 -0.115 0.000 1.645 589 M CB -0.483 31.960 32.600 -0.261 0.000 1.193 589 M HN -0.076 nan 8.290 nan 0.000 0.534 590 R N 1.723 122.351 120.500 0.213 0.000 2.734 590 R HA 0.946 5.236 4.340 -0.085 0.000 0.271 590 R C -1.084 175.338 176.300 0.204 0.000 1.021 590 R CA -1.174 55.108 56.100 0.303 0.000 0.893 590 R CB 1.222 31.648 30.300 0.209 0.000 1.244 590 R HN 0.419 nan 8.270 nan 0.000 0.464 591 G N 0.578 109.183 108.800 -0.325 0.000 2.623 591 G HA2 0.510 4.420 3.960 -0.085 0.000 0.290 591 G HA3 0.510 4.420 3.960 -0.085 0.000 0.290 591 G C -1.580 172.426 174.900 -1.489 0.000 1.437 591 G CA -1.154 43.484 45.100 -0.770 0.000 0.798 591 G HN 0.410 nan 8.290 nan 0.000 0.488 592 R N -0.127 119.661 120.500 -1.187 0.000 2.532 592 R HA 0.580 4.869 4.340 -0.085 0.000 0.295 592 R C -0.317 175.419 176.300 -0.941 0.000 0.968 592 R CA -0.741 54.580 56.100 -1.298 0.000 0.916 592 R CB 2.318 31.627 30.300 -1.652 0.000 1.124 592 R HN 0.525 nan 8.270 nan 0.000 0.463 593 M N 3.871 122.937 119.600 -0.890 0.000 2.149 593 M HA 0.383 4.813 4.480 -0.085 0.000 0.342 593 M C -1.548 174.309 176.300 -0.738 0.000 1.068 593 M CA -0.481 54.177 55.300 -1.070 0.000 0.991 593 M CB 0.727 32.751 32.600 -0.961 0.000 1.596 593 M HN 0.464 nan 8.290 nan 0.000 0.439 594 F N 4.475 124.233 119.950 -0.320 0.000 2.411 594 F HA 0.460 4.937 4.527 -0.084 0.000 0.350 594 F C -0.142 175.623 175.800 -0.059 0.000 1.114 594 F CA -0.787 57.126 58.000 -0.145 0.000 1.135 594 F CB 1.111 40.039 39.000 -0.121 0.000 1.120 594 F HN 0.202 nan 8.300 nan 0.000 0.495 595 V N 3.420 123.458 119.914 0.206 0.000 2.313 595 V HA 0.195 4.264 4.120 -0.085 0.000 0.278 595 V C -0.152 176.031 176.094 0.150 0.000 1.017 595 V CA -1.014 61.391 62.300 0.175 0.000 0.823 595 V CB 0.906 32.863 31.823 0.224 0.000 1.010 595 V HN 0.705 nan 8.190 nan 0.000 0.443 596 E N 6.339 126.603 120.200 0.107 0.000 2.344 596 E HA 0.238 4.537 4.350 -0.085 0.000 0.270 596 E C -2.228 174.409 176.600 0.062 0.000 1.021 596 E CA -1.452 54.990 56.400 0.070 0.000 0.887 596 E CB 0.800 30.528 29.700 0.046 0.000 0.997 596 E HN 0.471 nan 8.360 nan 0.000 0.429 597 P HA 0.000 nan 4.420 nan 0.000 0.216 597 P CA 0.000 63.128 63.100 0.047 0.000 0.800 597 P CB 0.000 31.722 31.700 0.037 0.000 0.726