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 2hiz_1_C DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAXXX XXXXXXXASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVCW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE XXXXXXDDCY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYNI 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.653 176.600 0.089 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.751 29.700 0.084 0.000 0.812 2 M N 0.815 120.464 119.600 0.081 0.000 2.492 2 M HA 0.167 4.647 4.480 0.000 0.000 0.255 2 M C 0.245 176.577 176.300 0.054 0.000 1.139 2 M CA 0.225 55.577 55.300 0.087 0.000 1.096 2 M CB 0.913 33.572 32.600 0.099 0.000 1.360 2 M HN -0.194 nan 8.290 nan 0.000 0.480 3 V N 3.011 122.946 119.914 0.035 0.000 2.539 3 V HA -0.137 3.983 4.120 0.000 0.000 0.300 3 V C 0.519 176.605 176.094 -0.015 0.000 1.019 3 V CA 1.126 63.431 62.300 0.008 0.000 1.160 3 V CB -0.117 31.704 31.823 -0.004 0.000 0.901 3 V HN 0.626 nan 8.190 nan 0.000 0.481 4 D N 3.471 123.860 120.400 -0.018 0.000 3.051 4 D HA -0.174 4.466 4.640 0.000 0.000 0.218 4 D C 0.892 177.160 176.300 -0.054 0.000 1.129 4 D CA 1.054 55.033 54.000 -0.035 0.000 0.868 4 D CB -1.031 39.741 40.800 -0.046 0.000 1.100 4 D HN 0.853 nan 8.370 nan 0.000 0.429 5 N N 0.188 118.873 118.700 -0.026 0.000 2.383 5 N HA 0.037 4.777 4.740 0.000 0.000 0.192 5 N C 0.393 175.907 175.510 0.006 0.000 1.141 5 N CA 0.207 53.248 53.050 -0.016 0.000 0.851 5 N CB -0.046 38.482 38.487 0.068 0.000 0.976 5 N HN 0.423 nan 8.380 nan 0.000 0.465 6 L N 0.229 121.443 121.223 -0.015 0.000 2.325 6 L HA 0.570 4.910 4.340 0.000 0.000 0.278 6 L C 0.310 177.117 176.870 -0.104 0.000 1.023 6 L CA -0.829 53.991 54.840 -0.034 0.000 0.811 6 L CB 1.520 43.589 42.059 0.016 0.000 1.249 6 L HN -0.042 nan 8.230 nan 0.000 0.431 7 R N 1.011 121.302 120.500 -0.349 0.000 2.831 7 R HA 0.882 5.222 4.340 0.000 0.000 0.266 7 R C -0.725 175.020 176.300 -0.924 0.000 1.051 7 R CA -0.897 54.900 56.100 -0.504 0.000 0.943 7 R CB 2.065 32.124 30.300 -0.402 0.000 1.228 7 R HN 0.815 nan 8.270 nan 0.000 0.467 8 G N 0.509 108.950 108.800 -0.598 0.000 2.347 8 G HA2 0.119 4.079 3.960 0.000 0.000 0.303 8 G HA3 0.119 4.079 3.960 0.000 0.000 0.303 8 G C -1.767 173.021 174.900 -0.188 0.000 1.481 8 G CA -0.947 43.922 45.100 -0.385 0.000 0.914 8 G HN 0.230 nan 8.290 nan 0.000 0.638 9 K N 1.496 121.862 120.400 -0.058 0.000 2.234 9 K HA 0.594 4.914 4.320 0.000 0.000 0.277 9 K C 1.135 177.671 176.600 -0.107 0.000 1.038 9 K CA 0.169 56.421 56.287 -0.058 0.000 0.888 9 K CB 1.692 34.190 32.500 -0.003 0.000 1.091 9 K HN 0.779 nan 8.250 nan 0.000 0.467 10 S N 2.880 118.512 115.700 -0.113 0.000 4.125 10 S HA -0.291 4.179 4.470 0.000 0.000 0.538 10 S C 1.291 175.830 174.600 -0.102 0.000 0.948 10 S CA 2.090 60.235 58.200 -0.091 0.000 3.413 10 S CB -0.902 62.277 63.200 -0.035 0.000 2.332 10 S HN 0.993 nan 8.310 nan 0.000 0.495 11 G N 0.436 109.218 108.800 -0.031 0.000 3.374 11 G HA2 0.328 4.288 3.960 0.000 0.000 0.252 11 G HA3 0.328 4.288 3.960 0.000 0.000 0.252 11 G C 0.637 175.547 174.900 0.016 0.000 1.326 11 G CA 0.075 45.176 45.100 0.001 0.000 1.133 11 G HN 0.670 nan 8.290 nan 0.000 0.528 12 Q N -0.048 119.757 119.800 0.009 0.000 2.219 12 Q HA 0.350 4.690 4.340 0.000 0.000 0.209 12 Q C 0.937 177.061 176.000 0.206 0.000 0.854 12 Q CA 0.115 55.983 55.803 0.107 0.000 0.960 12 Q CB 1.377 30.169 28.738 0.090 0.000 1.116 12 Q HN 0.487 nan 8.270 nan 0.000 0.500 13 G N 0.870 109.685 108.800 0.024 0.000 2.692 13 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 13 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 13 G C -1.267 173.545 174.900 -0.147 0.000 1.243 13 G CA -0.987 44.106 45.100 -0.011 0.000 0.782 13 G HN 0.146 nan 8.290 nan 0.000 0.625 14 Y N 0.360 120.622 120.300 -0.063 0.000 2.323 14 Y HA 0.652 5.202 4.550 0.000 0.000 0.331 14 Y C 0.762 176.589 175.900 -0.122 0.000 1.092 14 Y CA -0.092 57.926 58.100 -0.136 0.000 1.150 14 Y CB 1.438 39.825 38.460 -0.120 0.000 1.200 14 Y HN 0.794 nan 8.280 nan 0.000 0.472 15 Y N 0.098 120.435 120.300 0.061 0.000 2.545 15 Y HA 0.796 5.346 4.550 0.000 0.000 0.348 15 Y C -1.614 174.303 175.900 0.029 0.000 1.002 15 Y CA -1.950 56.148 58.100 -0.003 0.000 1.039 15 Y CB 0.776 39.258 38.460 0.038 0.000 1.271 15 Y HN 0.431 nan 8.280 nan 0.000 0.467 16 V N 2.238 122.292 119.914 0.232 0.000 2.715 16 V HA 0.423 4.543 4.120 0.000 0.000 0.310 16 V C -0.607 175.589 176.094 0.171 0.000 1.054 16 V CA -0.817 61.577 62.300 0.156 0.000 0.928 16 V CB 1.712 33.547 31.823 0.021 0.000 1.007 16 V HN 0.995 nan 8.190 nan 0.000 0.437 17 E N 5.485 125.792 120.200 0.178 0.000 2.338 17 E HA 0.502 4.852 4.350 0.000 0.000 0.272 17 E C -0.786 175.837 176.600 0.038 0.000 1.029 17 E CA -0.201 56.275 56.400 0.128 0.000 0.872 17 E CB 0.900 30.701 29.700 0.168 0.000 1.015 17 E HN 0.702 nan 8.360 nan 0.000 0.417 18 M N 2.001 121.609 119.600 0.014 0.000 2.618 18 M HA 0.330 4.810 4.480 0.000 0.000 0.281 18 M C -0.977 175.322 176.300 -0.001 0.000 1.267 18 M CA -0.929 54.359 55.300 -0.020 0.000 0.845 18 M CB 2.603 35.173 32.600 -0.051 0.000 1.732 18 M HN 0.619 nan 8.290 nan 0.000 0.461 19 T N -0.335 114.219 114.554 0.000 0.000 2.893 19 T HA 0.830 5.180 4.350 0.000 0.000 0.293 19 T C -0.798 173.910 174.700 0.014 0.000 1.027 19 T CA -0.795 61.309 62.100 0.006 0.000 0.988 19 T CB 1.568 70.439 68.868 0.005 0.000 1.043 19 T HN 0.706 nan 8.240 nan 0.000 0.461 20 V N -0.942 118.965 119.914 -0.012 0.000 2.789 20 V HA 0.996 5.116 4.120 0.000 0.000 0.311 20 V C 0.480 176.605 176.094 0.052 0.000 1.073 20 V CA 0.091 62.369 62.300 -0.038 0.000 0.921 20 V CB 0.683 32.323 31.823 -0.305 0.000 1.009 20 V HN 2.051 nan 8.190 nan 0.000 0.426 21 G N 3.013 111.877 108.800 0.107 0.000 2.828 21 G HA2 0.086 4.046 3.960 0.000 0.000 0.463 21 G HA3 0.086 4.046 3.960 0.000 0.000 0.463 21 G C -0.361 174.606 174.900 0.112 0.000 1.394 21 G CA -0.258 44.942 45.100 0.168 0.000 0.862 21 G HN 1.827 nan 8.290 nan 0.000 0.540 22 S N 2.519 118.283 115.700 0.107 0.000 2.659 22 S HA 0.710 5.180 4.470 0.000 0.000 0.312 22 S C -2.109 172.527 174.600 0.061 0.000 1.114 22 S CA -0.585 57.658 58.200 0.072 0.000 1.063 22 S CB 2.712 65.950 63.200 0.064 0.000 0.996 22 S HN 0.808 nan 8.310 nan 0.000 0.478 23 P HA 0.311 nan 4.420 nan 0.000 0.274 23 P C -2.921 174.406 177.300 0.044 0.000 1.246 23 P CA -1.785 61.337 63.100 0.037 0.000 0.795 23 P CB -0.746 30.967 31.700 0.023 0.000 1.006 24 P HA 0.038 nan 4.420 nan 0.000 0.260 24 P C -0.434 176.884 177.300 0.030 0.000 1.172 24 P CA 0.878 63.998 63.100 0.033 0.000 0.760 24 P CB 0.058 31.768 31.700 0.018 0.000 0.773 25 Q N 1.748 121.571 119.800 0.038 0.000 2.348 25 Q HA 0.272 4.612 4.340 0.000 0.000 0.265 25 Q C -0.438 175.571 176.000 0.014 0.000 0.998 25 Q CA -0.419 55.404 55.803 0.034 0.000 0.831 25 Q CB 1.184 29.975 28.738 0.087 0.000 1.251 25 Q HN 0.344 nan 8.270 nan 0.000 0.456 26 T N 4.150 118.707 114.554 0.006 0.000 2.761 26 T HA 0.451 4.801 4.350 0.000 0.000 0.296 26 T C -0.229 174.474 174.700 0.005 0.000 0.934 26 T CA -0.012 62.090 62.100 0.005 0.000 1.091 26 T CB 0.168 69.039 68.868 0.006 0.000 0.896 26 T HN 0.334 nan 8.240 nan 0.000 0.515 27 L N 3.399 124.628 121.223 0.010 0.000 2.393 27 L HA 0.521 4.861 4.340 0.000 0.000 0.260 27 L C -0.292 176.590 176.870 0.020 0.000 1.002 27 L CA -1.292 53.555 54.840 0.013 0.000 0.818 27 L CB 2.019 44.087 42.059 0.015 0.000 1.369 27 L HN 0.408 nan 8.230 nan 0.000 0.412 28 N N 2.526 121.222 118.700 -0.008 0.000 2.426 28 N HA 0.511 5.251 4.740 0.000 0.000 0.275 28 N C -1.047 174.493 175.510 0.050 0.000 1.019 28 N CA -0.326 52.695 53.050 -0.047 0.000 0.941 28 N CB 1.791 40.049 38.487 -0.381 0.000 1.123 28 N HN 0.303 nan 8.380 nan 0.000 0.486 29 I N 2.430 123.054 120.570 0.090 0.000 2.436 29 I HA 0.283 4.453 4.170 0.000 0.000 0.289 29 I C 0.313 176.420 176.117 -0.018 0.000 1.010 29 I CA -0.769 60.570 61.300 0.064 0.000 1.098 29 I CB 1.559 39.589 38.000 0.051 0.000 1.266 29 I HN 0.310 nan 8.210 nan 0.000 0.434 30 L N 6.852 127.920 121.223 -0.259 0.000 2.462 30 L HA 0.217 4.557 4.340 0.000 0.000 0.272 30 L C -0.234 176.475 176.870 -0.269 0.000 1.166 30 L CA -0.159 54.415 54.840 -0.443 0.000 0.880 30 L CB 0.862 42.218 42.059 -1.171 0.000 1.142 30 L HN 0.328 nan 8.230 nan 0.000 0.473 31 V N 5.020 124.829 119.914 -0.175 0.000 2.397 31 V HA 0.105 4.225 4.120 0.000 0.000 0.262 31 V C -0.192 175.806 176.094 -0.160 0.000 1.047 31 V CA -0.021 62.173 62.300 -0.176 0.000 1.003 31 V CB 0.716 32.450 31.823 -0.148 0.000 1.037 31 V HN 0.704 nan 8.190 nan 0.000 0.480 32 D N 3.413 123.720 120.400 -0.156 0.000 2.462 32 D HA 0.245 4.885 4.640 0.000 0.000 0.245 32 D C 1.058 177.326 176.300 -0.053 0.000 1.122 32 D CA -0.206 53.742 54.000 -0.086 0.000 0.864 32 D CB 1.892 42.657 40.800 -0.058 0.000 1.098 32 D HN 0.545 nan 8.370 nan 0.000 0.541 33 T N -0.028 114.504 114.554 -0.036 0.000 3.129 33 T HA 0.165 4.515 4.350 0.000 0.000 0.251 33 T C 1.502 176.331 174.700 0.215 0.000 1.117 33 T CA 0.307 62.436 62.100 0.048 0.000 1.034 33 T CB 0.174 68.970 68.868 -0.121 0.000 0.968 33 T HN 0.297 nan 8.240 nan 0.000 0.526 34 G N 0.909 109.807 108.800 0.164 0.000 3.189 34 G HA2 0.429 4.389 3.960 0.000 0.000 0.225 34 G HA3 0.429 4.389 3.960 0.000 0.000 0.225 34 G C 0.372 175.407 174.900 0.225 0.000 1.159 34 G CA 0.162 45.397 45.100 0.226 0.000 0.763 34 G HN 0.779 nan 8.290 nan 0.000 0.549 35 S N -2.011 113.779 115.700 0.150 0.000 2.776 35 S HA 0.660 5.130 4.470 0.000 0.000 0.292 35 S C -0.041 174.595 174.600 0.060 0.000 1.187 35 S CA -0.180 58.097 58.200 0.128 0.000 0.834 35 S CB 1.747 65.142 63.200 0.324 0.000 1.199 35 S HN -0.051 nan 8.310 nan 0.000 0.514 36 S N 0.073 115.811 115.700 0.063 0.000 2.960 36 S HA 0.391 4.861 4.470 0.000 0.000 0.256 36 S C -0.666 174.014 174.600 0.135 0.000 1.017 36 S CA -0.441 57.795 58.200 0.060 0.000 1.144 36 S CB -0.321 62.883 63.200 0.006 0.000 1.109 36 S HN 0.662 nan 8.310 nan 0.000 0.638 37 N N 1.369 120.192 118.700 0.205 0.000 2.399 37 N HA 0.453 5.193 4.740 0.000 0.000 0.295 37 N C -1.350 174.369 175.510 0.348 0.000 1.048 37 N CA -0.385 52.836 53.050 0.285 0.000 0.886 37 N CB 0.995 39.707 38.487 0.376 0.000 1.185 37 N HN 0.298 nan 8.380 nan 0.000 0.487 38 F N 2.290 122.312 119.950 0.120 0.000 2.371 38 F HA 0.655 5.182 4.527 0.000 0.000 0.363 38 F C -0.428 175.354 175.800 -0.029 0.000 1.122 38 F CA -0.711 57.311 58.000 0.036 0.000 1.129 38 F CB 0.325 39.356 39.000 0.052 0.000 1.173 38 F HN 0.442 nan 8.300 nan 0.000 0.489 39 A N 5.957 128.657 122.820 -0.199 0.000 2.449 39 A HA 0.751 5.071 4.320 0.000 0.000 0.302 39 A C -1.419 175.877 177.584 -0.480 0.000 1.048 39 A CA -0.552 51.139 52.037 -0.576 0.000 0.708 39 A CB 1.783 20.080 19.000 -1.172 0.000 1.274 39 A HN 0.910 nan 8.150 nan 0.000 0.410 40 V N -0.388 119.264 119.914 -0.437 0.000 2.925 40 V HA 0.920 5.040 4.120 0.000 0.000 0.311 40 V C 0.361 176.452 176.094 -0.005 0.000 1.104 40 V CA -0.200 61.998 62.300 -0.169 0.000 0.954 40 V CB 1.258 32.923 31.823 -0.264 0.000 1.022 40 V HN 1.753 nan 8.190 nan 0.000 0.427 41 G N 1.809 110.714 108.800 0.176 0.000 2.353 41 G HA2 0.517 4.477 3.960 0.000 0.000 0.239 41 G HA3 0.517 4.477 3.960 0.000 0.000 0.239 41 G C 0.519 175.506 174.900 0.145 0.000 1.295 41 G CA 0.193 45.390 45.100 0.162 0.000 0.884 41 G HN 2.082 nan 8.290 nan 0.000 0.537 42 A N 1.139 124.002 122.820 0.073 0.000 2.630 42 A HA 0.769 5.089 4.320 0.000 0.000 0.287 42 A C 0.550 178.033 177.584 -0.167 0.000 1.040 42 A CA 0.762 52.846 52.037 0.079 0.000 0.971 42 A CB 0.123 19.141 19.000 0.029 0.000 1.241 42 A HN 1.981 nan 8.150 nan 0.000 0.558 43 A N 0.762 123.314 122.820 -0.446 0.000 2.574 43 A HA 0.770 5.090 4.320 0.000 0.000 0.297 43 A C -3.221 173.853 177.584 -0.851 0.000 1.062 43 A CA -1.417 50.197 52.037 -0.705 0.000 0.686 43 A CB 1.032 19.868 19.000 -0.274 0.000 1.285 43 A HN 0.058 nan 8.150 nan 0.000 0.403 44 P HA 0.128 nan 4.420 nan 0.000 0.266 44 P C -0.871 176.327 177.300 -0.171 0.000 1.193 44 P CA 0.715 63.561 63.100 -0.423 0.000 0.770 44 P CB 0.380 31.953 31.700 -0.211 0.000 0.836 45 H N 2.125 121.068 119.070 -0.210 0.000 3.085 45 H HA 0.203 4.759 4.556 0.000 0.000 0.356 45 H C -2.226 172.988 175.328 -0.190 0.000 1.178 45 H CA -1.427 54.495 56.048 -0.210 0.000 1.214 45 H CB 1.905 31.508 29.762 -0.264 0.000 1.881 45 H HN 0.055 nan 8.280 nan 0.000 0.538 46 P HA -0.067 nan 4.420 nan 0.000 0.217 46 P C 0.931 178.355 177.300 0.208 0.000 1.148 46 P CA 1.444 64.423 63.100 -0.202 0.000 0.828 46 P CB -0.000 31.414 31.700 -0.476 0.000 0.783 47 F N -2.225 117.838 119.950 0.189 0.000 2.727 47 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 47 F C 0.861 176.425 175.800 -0.392 0.000 1.097 47 F CA -0.603 57.347 58.000 -0.083 0.000 1.330 47 F CB 0.301 39.283 39.000 -0.030 0.000 1.084 47 F HN -0.224 nan 8.300 nan 0.000 0.578 48 L N 1.102 122.228 121.223 -0.162 0.000 2.272 48 L HA 0.265 4.605 4.340 0.000 0.000 0.289 48 L C 0.985 177.747 176.870 -0.180 0.000 1.032 48 L CA -0.583 54.059 54.840 -0.330 0.000 0.810 48 L CB 1.010 42.858 42.059 -0.353 0.000 1.205 48 L HN 0.119 nan 8.230 nan 0.000 0.422 49 H N 3.292 122.334 119.070 -0.046 0.000 2.448 49 H HA 0.086 4.642 4.556 -0.000 0.000 0.292 49 H C 0.310 175.627 175.328 -0.019 0.000 1.035 49 H CA 0.569 56.603 56.048 -0.023 0.000 1.349 49 H CB 0.340 30.074 29.762 -0.046 0.000 1.425 49 H HN 0.542 nan 8.280 nan 0.000 0.539 50 R N -0.380 120.163 120.500 0.072 0.000 2.740 50 R HA 0.457 4.797 4.340 0.000 0.000 0.273 50 R C -1.695 174.620 176.300 0.024 0.000 0.998 50 R CA -1.034 55.056 56.100 -0.017 0.000 0.900 50 R CB 1.819 32.097 30.300 -0.037 0.000 1.223 50 R HN 0.012 nan 8.270 nan 0.000 0.466 51 Y N -1.231 119.054 120.300 -0.025 0.000 2.562 51 Y HA 0.420 4.970 4.550 -0.000 0.000 0.345 51 Y C -1.296 174.631 175.900 0.046 0.000 1.045 51 Y CA -1.932 56.158 58.100 -0.017 0.000 1.028 51 Y CB 0.698 39.125 38.460 -0.054 0.000 1.297 51 Y HN 0.614 nan 8.280 nan 0.000 0.463 52 Y N 3.227 123.585 120.300 0.097 0.000 2.745 52 Y HA 0.140 4.690 4.550 0.000 0.000 0.335 52 Y C -0.359 175.565 175.900 0.040 0.000 1.212 52 Y CA -0.119 57.983 58.100 0.003 0.000 1.535 52 Y CB 0.419 38.852 38.460 -0.045 0.000 1.220 52 Y HN 0.734 nan 8.280 nan 0.000 0.531 53 Q N 7.452 127.151 119.800 -0.168 0.000 2.466 53 Q HA 0.236 4.576 4.340 0.000 0.000 0.242 53 Q C 1.016 176.723 176.000 -0.487 0.000 1.046 53 Q CA -0.436 55.202 55.803 -0.275 0.000 0.841 53 Q CB 0.881 29.502 28.738 -0.195 0.000 1.193 53 Q HN 0.801 nan 8.270 nan 0.000 0.508 54 R N 1.012 121.040 120.500 -0.787 0.000 2.105 54 R HA -0.230 4.110 4.340 0.000 0.000 0.239 54 R C 1.569 177.637 176.300 -0.385 0.000 1.135 54 R CA 1.634 57.204 56.100 -0.882 0.000 0.967 54 R CB 0.127 29.656 30.300 -1.285 0.000 0.861 54 R HN 0.531 nan 8.270 nan 0.000 0.442 55 Q N 0.672 120.331 119.800 -0.235 0.000 2.197 55 Q HA -0.130 4.210 4.340 0.000 0.000 0.207 55 Q C 1.662 177.631 176.000 -0.051 0.000 0.984 55 Q CA 1.227 56.977 55.803 -0.087 0.000 0.869 55 Q CB -0.284 28.418 28.738 -0.060 0.000 0.906 55 Q HN 0.377 nan 8.270 nan 0.000 0.426 56 L N -0.216 120.961 121.223 -0.078 0.000 2.599 56 L HA 0.184 4.524 4.340 0.000 0.000 0.230 56 L C 0.562 177.434 176.870 0.003 0.000 1.141 56 L CA -0.213 54.606 54.840 -0.034 0.000 0.877 56 L CB 0.050 42.081 42.059 -0.046 0.000 1.009 56 L HN -0.017 nan 8.230 nan 0.000 0.447 57 S N -0.324 115.387 115.700 0.018 0.000 2.438 57 S HA 0.209 4.679 4.470 0.000 0.000 0.316 57 S C 1.205 175.881 174.600 0.127 0.000 1.084 57 S CA -0.446 57.811 58.200 0.096 0.000 1.107 57 S CB 1.314 64.615 63.200 0.167 0.000 0.981 57 S HN 0.325 nan 8.310 nan 0.000 0.466 58 S N 3.024 118.782 115.700 0.098 0.000 2.453 58 S HA -0.090 4.380 4.470 0.000 0.000 0.231 58 S C 1.457 176.113 174.600 0.094 0.000 1.005 58 S CA 1.159 59.409 58.200 0.084 0.000 0.949 58 S CB -0.742 62.491 63.200 0.056 0.000 0.774 58 S HN 0.848 nan 8.310 nan 0.000 0.510 59 T N -2.141 112.485 114.554 0.120 0.000 3.086 59 T HA 0.222 4.572 4.350 0.000 0.000 0.250 59 T C 0.198 174.988 174.700 0.150 0.000 1.074 59 T CA -0.600 61.566 62.100 0.109 0.000 0.988 59 T CB -0.691 68.236 68.868 0.098 0.000 0.988 59 T HN 0.427 nan 8.240 nan 0.000 0.530 60 Y N 3.084 123.428 120.300 0.073 0.000 2.425 60 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 60 Y C 0.043 175.977 175.900 0.057 0.000 1.157 60 Y CA -1.356 56.796 58.100 0.086 0.000 1.372 60 Y CB 0.459 38.960 38.460 0.069 0.000 1.253 60 Y HN 0.054 nan 8.280 nan 0.000 0.536 61 R N 4.928 124.994 120.500 -0.723 0.000 2.502 61 R HA 0.170 4.510 4.340 0.000 0.000 0.300 61 R C -1.387 174.410 176.300 -0.838 0.000 0.984 61 R CA -1.000 54.706 56.100 -0.657 0.000 0.882 61 R CB 1.269 31.423 30.300 -0.244 0.000 1.180 61 R HN 0.685 nan 8.270 nan 0.000 0.444 62 D N 2.902 122.854 120.400 -0.747 0.000 2.382 62 D HA 0.054 4.694 4.640 0.000 0.000 0.245 62 D C 0.517 176.742 176.300 -0.124 0.000 1.120 62 D CA 0.067 53.880 54.000 -0.311 0.000 0.890 62 D CB 1.300 42.038 40.800 -0.103 0.000 1.201 62 D HN 0.489 nan 8.370 nan 0.000 0.433 63 L N 3.371 124.584 121.223 -0.018 0.000 2.640 63 L HA 0.173 4.513 4.340 0.000 0.000 0.230 63 L C 0.661 177.544 176.870 0.021 0.000 1.123 63 L CA -0.181 54.662 54.840 0.005 0.000 0.900 63 L CB 0.064 42.146 42.059 0.038 0.000 1.146 63 L HN 0.389 nan 8.230 nan 0.000 0.484 64 R N 1.511 122.029 120.500 0.031 0.000 3.127 64 R HA -0.184 4.156 4.340 0.000 0.000 0.247 64 R C -0.674 175.651 176.300 0.042 0.000 0.896 64 R CA 0.736 56.857 56.100 0.036 0.000 0.624 64 R CB -1.913 28.398 30.300 0.019 0.000 1.154 64 R HN 0.373 nan 8.270 nan 0.000 0.474 65 K N -0.588 119.847 120.400 0.058 0.000 2.557 65 K HA 0.386 4.706 4.320 0.000 0.000 0.261 65 K C 0.061 176.708 176.600 0.079 0.000 0.932 65 K CA -0.270 56.053 56.287 0.060 0.000 0.829 65 K CB 2.380 34.915 32.500 0.058 0.000 1.358 65 K HN 0.243 nan 8.250 nan 0.000 0.430 66 G N 0.650 109.494 108.800 0.073 0.000 2.476 66 G HA2 0.591 4.551 3.960 0.000 0.000 0.286 66 G HA3 0.591 4.551 3.960 0.000 0.000 0.286 66 G C -1.158 173.806 174.900 0.107 0.000 1.177 66 G CA -0.411 44.743 45.100 0.090 0.000 0.870 66 G HN 0.300 nan 8.290 nan 0.000 0.528 67 V N 1.067 121.071 119.914 0.150 0.000 3.087 67 V HA 0.799 4.919 4.120 0.000 0.000 0.306 67 V C -2.115 174.069 176.094 0.149 0.000 1.187 67 V CA -0.927 61.463 62.300 0.150 0.000 0.999 67 V CB 2.103 34.051 31.823 0.210 0.000 1.049 67 V HN 0.950 nan 8.190 nan 0.000 0.431 68 Y N 4.431 124.617 120.300 -0.191 0.000 2.441 68 Y HA 0.782 5.332 4.550 0.000 0.000 0.334 68 Y C -1.720 173.794 175.900 -0.643 0.000 1.061 68 Y CA -0.773 57.091 58.100 -0.393 0.000 1.032 68 Y CB 2.158 40.482 38.460 -0.227 0.000 1.266 68 Y HN 0.503 nan 8.280 nan 0.000 0.441 69 V N 8.620 127.443 119.914 -1.819 0.000 2.482 69 V HA 0.545 4.665 4.120 0.000 0.000 0.295 69 V C -2.642 172.446 176.094 -1.677 0.000 1.026 69 V CA -1.512 59.741 62.300 -1.745 0.000 0.856 69 V CB 2.220 32.984 31.823 -1.765 0.000 1.001 69 V HN 0.662 nan 8.190 nan 0.000 0.424 70 P HA 0.496 nan 4.420 nan 0.000 0.305 70 P C -1.454 175.539 177.300 -0.511 0.000 1.387 70 P CA -0.465 62.224 63.100 -0.686 0.000 0.903 70 P CB 1.289 32.749 31.700 -0.401 0.000 0.979 71 Y N 0.396 120.602 120.300 -0.157 0.000 2.534 71 Y HA 0.233 4.783 4.550 -0.000 0.000 0.338 71 Y C 2.494 178.390 175.900 -0.007 0.000 1.279 71 Y CA -0.156 57.917 58.100 -0.045 0.000 1.436 71 Y CB -0.289 38.196 38.460 0.043 0.000 1.573 71 Y HN 0.189 nan 8.280 nan 0.000 0.567 72 T N -0.268 114.412 114.554 0.209 0.000 2.803 72 T HA -0.197 4.153 4.350 0.000 0.000 0.269 72 T C 0.310 175.075 174.700 0.108 0.000 1.052 72 T CA 1.433 63.599 62.100 0.109 0.000 1.136 72 T CB -0.153 68.761 68.868 0.076 0.000 0.864 72 T HN 0.388 nan 8.240 nan 0.000 0.467 73 Q N -0.250 119.642 119.800 0.153 0.000 2.309 73 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 73 Q C -0.805 175.313 176.000 0.197 0.000 0.938 73 Q CA -0.225 55.661 55.803 0.138 0.000 0.789 73 Q CB 1.384 30.183 28.738 0.102 0.000 1.313 73 Q HN 0.458 nan 8.270 nan 0.000 0.438 74 G N 3.012 111.934 108.800 0.203 0.000 2.650 74 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 74 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 74 G C -1.475 173.601 174.900 0.293 0.000 1.205 74 G CA -0.313 44.948 45.100 0.268 0.000 0.781 74 G HN 0.725 nan 8.290 nan 0.000 0.648 75 K N -0.507 120.030 120.400 0.228 0.000 2.579 75 K HA 0.808 5.128 4.320 0.000 0.000 0.284 75 K C -0.596 176.000 176.600 -0.006 0.000 0.990 75 K CA -1.170 55.120 56.287 0.004 0.000 0.880 75 K CB 1.911 34.416 32.500 0.008 0.000 1.488 75 K HN 1.455 nan 8.250 nan 0.000 0.425 76 W N 0.259 121.457 121.300 -0.171 0.000 3.083 76 W HA 0.634 5.294 4.660 -0.000 0.000 0.333 76 W C -1.445 175.073 176.519 -0.003 0.000 1.217 76 W CA -0.618 56.621 57.345 -0.176 0.000 1.170 76 W CB 1.316 30.467 29.460 -0.515 0.000 1.437 76 W HN 0.749 nan 8.180 nan 0.000 0.557 77 E N 0.308 120.790 120.200 0.470 0.000 2.256 77 E HA 0.685 5.035 4.350 0.000 0.000 0.267 77 E C -0.412 176.449 176.600 0.435 0.000 0.892 77 E CA -0.580 56.054 56.400 0.391 0.000 0.775 77 E CB 2.565 32.396 29.700 0.219 0.000 1.207 77 E HN 0.778 nan 8.360 nan 0.000 0.420 78 G N 1.735 110.762 108.800 0.378 0.000 2.495 78 G HA2 0.280 4.240 3.960 0.000 0.000 0.294 78 G HA3 0.280 4.240 3.960 0.000 0.000 0.294 78 G C -1.529 173.490 174.900 0.199 0.000 1.397 78 G CA -0.752 44.505 45.100 0.262 0.000 0.790 78 G HN 0.457 nan 8.290 nan 0.000 0.486 79 E N 0.137 120.423 120.200 0.143 0.000 2.158 79 E HA 0.456 4.806 4.350 0.000 0.000 0.271 79 E C -0.336 176.353 176.600 0.149 0.000 0.911 79 E CA -0.539 55.941 56.400 0.134 0.000 0.767 79 E CB 2.421 32.189 29.700 0.114 0.000 1.120 79 E HN 0.293 nan 8.360 nan 0.000 0.405 80 L N 2.500 123.810 121.223 0.145 0.000 2.380 80 L HA 0.529 4.869 4.340 0.000 0.000 0.273 80 L C 0.721 177.685 176.870 0.157 0.000 1.138 80 L CA 0.071 54.996 54.840 0.142 0.000 0.832 80 L CB 0.709 42.840 42.059 0.120 0.000 1.124 80 L HN 0.693 nan 8.230 nan 0.000 0.454 81 G N 0.823 109.731 108.800 0.180 0.000 2.663 81 G HA2 0.641 4.601 3.960 0.000 0.000 0.299 81 G HA3 0.641 4.601 3.960 0.000 0.000 0.299 81 G C -1.191 173.810 174.900 0.167 0.000 1.372 81 G CA -0.100 45.114 45.100 0.191 0.000 0.781 81 G HN 0.563 nan 8.290 nan 0.000 0.491 82 T N -2.239 112.393 114.554 0.129 0.000 2.901 82 T HA 0.790 5.140 4.350 0.000 0.000 0.293 82 T C -1.479 173.335 174.700 0.190 0.000 1.084 82 T CA -0.603 61.576 62.100 0.133 0.000 1.008 82 T CB 2.922 71.829 68.868 0.066 0.000 1.170 82 T HN 0.716 nan 8.240 nan 0.000 0.509 83 D N -0.513 119.993 120.400 0.177 0.000 2.808 83 D HA 0.263 4.903 4.640 0.000 0.000 0.294 83 D C -1.188 175.200 176.300 0.147 0.000 1.278 83 D CA -0.617 53.498 54.000 0.193 0.000 0.756 83 D CB 1.375 42.346 40.800 0.285 0.000 1.271 83 D HN 0.713 nan 8.370 nan 0.000 0.425 84 L N 0.914 122.214 121.223 0.129 0.000 2.349 84 L HA 0.552 4.892 4.340 0.000 0.000 0.275 84 L C -0.092 176.851 176.870 0.121 0.000 1.115 84 L CA -0.616 54.288 54.840 0.107 0.000 0.820 84 L CB 1.121 43.228 42.059 0.080 0.000 1.135 84 L HN 0.084 nan 8.230 nan 0.000 0.445 85 V N 1.976 121.981 119.914 0.151 0.000 2.656 85 V HA 0.556 4.676 4.120 0.000 0.000 0.307 85 V C -0.265 175.918 176.094 0.149 0.000 1.051 85 V CA -0.420 61.990 62.300 0.183 0.000 0.893 85 V CB 2.034 34.073 31.823 0.360 0.000 0.999 85 V HN 0.844 nan 8.190 nan 0.000 0.426 86 S N 3.733 119.484 115.700 0.085 0.000 2.595 86 S HA 0.748 5.218 4.470 0.000 0.000 0.281 86 S C -0.836 173.769 174.600 0.009 0.000 1.117 86 S CA -0.585 57.648 58.200 0.054 0.000 0.873 86 S CB 2.001 65.218 63.200 0.028 0.000 1.108 86 S HN 0.564 nan 8.310 nan 0.000 0.477 87 I N 2.654 123.226 120.570 0.004 0.000 2.437 87 I HA 0.276 4.446 4.170 0.000 0.000 0.279 87 I C -2.055 174.035 176.117 -0.046 0.000 1.028 87 I CA -2.199 59.087 61.300 -0.023 0.000 1.142 87 I CB 1.836 39.833 38.000 -0.005 0.000 1.266 87 I HN 0.387 nan 8.210 nan 0.000 0.461 88 P HA -0.197 nan 4.420 nan 0.000 0.215 88 P C 0.653 177.761 177.300 -0.320 0.000 1.163 88 P CA 1.604 64.547 63.100 -0.261 0.000 0.894 88 P CB 0.070 31.533 31.700 -0.395 0.000 0.791 89 H N -1.129 117.958 119.070 0.030 0.000 2.655 89 H HA 0.501 5.057 4.556 -0.000 0.000 0.309 89 H C 1.021 176.369 175.328 0.034 0.000 1.180 89 H CA 0.159 56.226 56.048 0.032 0.000 1.087 89 H CB -0.393 29.389 29.762 0.033 0.000 1.494 89 H HN 0.135 nan 8.280 nan 0.000 0.515 90 G N 0.854 109.705 108.800 0.085 0.000 3.135 90 G HA2 0.320 4.280 3.960 0.000 0.000 0.278 90 G HA3 0.320 4.280 3.960 0.000 0.000 0.278 90 G C -2.639 172.301 174.900 0.065 0.000 1.302 90 G CA -1.361 43.787 45.100 0.081 0.000 0.880 90 G HN -0.075 nan 8.290 nan 0.000 0.574 91 P HA 0.086 nan 4.420 nan 0.000 0.269 91 P C -0.709 176.614 177.300 0.038 0.000 1.209 91 P CA -0.262 62.872 63.100 0.056 0.000 0.776 91 P CB 0.647 32.381 31.700 0.056 0.000 0.876 92 N N 1.640 120.360 118.700 0.034 0.000 2.819 92 N HA 0.186 4.926 4.740 0.000 0.000 0.284 92 N C 0.030 175.552 175.510 0.021 0.000 1.196 92 N CA 0.175 53.239 53.050 0.024 0.000 1.114 92 N CB -0.232 38.270 38.487 0.024 0.000 1.437 92 N HN 0.283 nan 8.380 nan 0.000 0.518 93 V N -1.568 118.356 119.914 0.017 0.000 3.188 93 V HA 0.675 4.795 4.120 0.000 0.000 0.305 93 V C -0.287 175.814 176.094 0.013 0.000 1.232 93 V CA -0.778 61.526 62.300 0.006 0.000 1.043 93 V CB 2.260 34.075 31.823 -0.013 0.000 1.068 93 V HN 0.124 nan 8.190 nan 0.000 0.439 94 T N 2.269 116.825 114.554 0.004 0.000 2.879 94 T HA 0.735 5.085 4.350 0.000 0.000 0.290 94 T C -0.508 174.191 174.700 -0.001 0.000 0.993 94 T CA -0.294 61.817 62.100 0.020 0.000 0.975 94 T CB 1.328 70.209 68.868 0.022 0.000 0.981 94 T HN 1.661 nan 8.240 nan 0.000 0.439 95 V N 1.422 121.343 119.914 0.012 0.000 2.914 95 V HA 0.761 4.881 4.120 0.000 0.000 0.314 95 V C -0.398 175.707 176.094 0.019 0.000 1.084 95 V CA -1.495 60.782 62.300 -0.038 0.000 0.963 95 V CB 1.993 33.714 31.823 -0.170 0.000 1.025 95 V HN 0.850 nan 8.190 nan 0.000 0.432 96 R N 2.520 123.019 120.500 -0.001 0.000 2.221 96 R HA 0.806 5.146 4.340 0.000 0.000 0.327 96 R C -0.312 176.012 176.300 0.041 0.000 1.033 96 R CA 0.386 56.511 56.100 0.041 0.000 0.887 96 R CB 0.953 31.268 30.300 0.024 0.000 1.057 96 R HN 1.282 nan 8.270 nan 0.000 0.455 97 A N 3.924 126.818 122.820 0.123 0.000 2.527 97 A HA 0.384 4.704 4.320 0.000 0.000 0.293 97 A C -1.146 176.562 177.584 0.206 0.000 1.117 97 A CA -1.085 51.048 52.037 0.160 0.000 0.723 97 A CB 1.336 20.501 19.000 0.275 0.000 1.313 97 A HN 0.882 nan 8.150 nan 0.000 0.411 98 N N -0.139 118.682 118.700 0.200 0.000 2.492 98 N HA 0.464 5.204 4.740 0.000 0.000 0.262 98 N C -0.947 174.683 175.510 0.200 0.000 1.202 98 N CA 0.619 53.776 53.050 0.179 0.000 0.926 98 N CB 0.494 39.075 38.487 0.157 0.000 1.078 98 N HN 0.490 nan 8.380 nan 0.000 0.454 99 I N 1.154 121.785 120.570 0.101 0.000 2.499 99 I HA 0.386 4.556 4.170 0.000 0.000 0.288 99 I C -0.617 175.484 176.117 -0.028 0.000 1.048 99 I CA -1.015 60.236 61.300 -0.082 0.000 1.062 99 I CB 1.939 39.841 38.000 -0.163 0.000 1.238 99 I HN 0.474 nan 8.210 nan 0.000 0.426 100 A N 5.121 127.865 122.820 -0.126 0.000 2.260 100 A HA 0.742 5.062 4.320 0.000 0.000 0.312 100 A C 0.257 177.738 177.584 -0.171 0.000 1.321 100 A CA -0.434 51.559 52.037 -0.073 0.000 0.928 100 A CB 0.522 19.478 19.000 -0.072 0.000 1.158 100 A HN 0.801 nan 8.150 nan 0.000 0.542 101 A N 4.176 126.990 122.820 -0.011 0.000 2.437 101 A HA 0.511 4.831 4.320 0.000 0.000 0.303 101 A C 0.173 177.744 177.584 -0.021 0.000 1.324 101 A CA -0.314 51.731 52.037 0.013 0.000 0.983 101 A CB -0.586 18.443 19.000 0.049 0.000 1.142 101 A HN 0.774 nan 8.150 nan 0.000 0.541 102 I N 3.430 123.940 120.570 -0.101 0.000 2.581 102 I HA -0.007 4.163 4.170 0.000 0.000 0.285 102 I C 1.670 177.826 176.117 0.065 0.000 1.129 102 I CA 0.452 61.733 61.300 -0.032 0.000 1.397 102 I CB 0.766 38.695 38.000 -0.118 0.000 1.399 102 I HN 0.837 nan 8.210 nan 0.000 0.537 103 T N 1.496 116.111 114.554 0.102 0.000 3.034 103 T HA 0.253 4.603 4.350 0.000 0.000 0.248 103 T C 0.586 175.345 174.700 0.099 0.000 1.040 103 T CA 0.031 62.171 62.100 0.066 0.000 1.107 103 T CB 0.327 69.226 68.868 0.052 0.000 0.932 103 T HN 0.561 nan 8.240 nan 0.000 0.474 104 E N 0.714 121.011 120.200 0.161 0.000 2.383 104 E HA 0.609 4.959 4.350 0.000 0.000 0.275 104 E C -1.413 175.333 176.600 0.244 0.000 0.918 104 E CA -0.861 55.644 56.400 0.176 0.000 0.764 104 E CB 2.495 32.267 29.700 0.120 0.000 1.252 104 E HN 0.403 nan 8.360 nan 0.000 0.449 105 S N 0.705 116.560 115.700 0.258 0.000 2.567 105 S HA 0.500 4.970 4.470 0.000 0.000 0.270 105 S C -1.808 172.942 174.600 0.249 0.000 1.152 105 S CA -1.013 57.345 58.200 0.264 0.000 0.835 105 S CB 2.119 65.478 63.200 0.265 0.000 1.115 105 S HN 0.447 nan 8.310 nan 0.000 0.459 106 D N 0.637 121.174 120.400 0.229 0.000 2.575 106 D HA 0.407 5.047 4.640 0.000 0.000 0.250 106 D C -0.844 175.591 176.300 0.224 0.000 1.279 106 D CA -0.351 53.769 54.000 0.201 0.000 0.925 106 D CB 0.830 41.719 40.800 0.149 0.000 1.261 106 D HN 0.721 nan 8.370 nan 0.000 0.567 107 K N 2.325 122.861 120.400 0.227 0.000 3.077 107 K HA -0.252 4.068 4.320 0.000 0.000 0.264 107 K C 0.034 176.782 176.600 0.246 0.000 1.008 107 K CA 0.478 56.897 56.287 0.219 0.000 0.740 107 K CB -1.269 31.334 32.500 0.172 0.000 1.273 107 K HN 0.438 nan 8.250 nan 0.000 0.477 108 F N 0.174 120.160 119.950 0.059 0.000 2.387 108 F HA 0.274 4.801 4.527 -0.000 0.000 0.278 108 F C 0.584 176.347 175.800 -0.061 0.000 1.010 108 F CA -0.047 57.930 58.000 -0.038 0.000 1.236 108 F CB 0.317 39.209 39.000 -0.180 0.000 1.137 108 F HN -0.039 nan 8.300 nan 0.000 0.604 109 F N 2.378 122.260 119.950 -0.114 0.000 2.484 109 F HA 0.266 4.793 4.527 -0.000 0.000 0.360 109 F C 0.128 175.825 175.800 -0.171 0.000 1.101 109 F CA -0.168 57.580 58.000 -0.419 0.000 1.251 109 F CB 0.263 38.996 39.000 -0.445 0.000 1.132 109 F HN -0.230 nan 8.300 nan 0.000 0.570 110 I N 2.841 123.231 120.570 -0.301 0.000 2.359 110 I HA 0.118 4.288 4.170 0.000 0.000 0.294 110 I C 0.184 176.022 176.117 -0.465 0.000 0.987 110 I CA -0.596 60.551 61.300 -0.255 0.000 1.225 110 I CB 1.261 39.097 38.000 -0.273 0.000 1.366 110 I HN 0.601 nan 8.210 nan 0.000 0.466 111 N N 4.618 122.816 118.700 -0.837 0.000 2.440 111 N HA 0.051 4.791 4.740 0.000 0.000 0.265 111 N C 0.970 176.147 175.510 -0.556 0.000 1.239 111 N CA 0.802 53.139 53.050 -1.188 0.000 0.909 111 N CB 0.392 37.953 38.487 -1.544 0.000 1.066 111 N HN 0.989 nan 8.380 nan 0.000 0.474 112 G N 2.014 110.565 108.800 -0.414 0.000 2.153 112 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 112 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 112 G C 0.874 175.652 174.900 -0.204 0.000 0.994 112 G CA 0.632 45.600 45.100 -0.221 0.000 0.698 112 G HN 0.761 nan 8.290 nan 0.000 0.521 113 S N -0.340 115.155 115.700 -0.342 0.000 2.436 113 S HA 0.008 4.478 4.470 0.000 0.000 0.228 113 S C 1.438 175.924 174.600 -0.189 0.000 1.014 113 S CA 1.299 59.304 58.200 -0.325 0.000 0.950 113 S CB -0.175 62.530 63.200 -0.825 0.000 0.784 113 S HN 1.742 nan 8.310 nan 0.000 0.504 114 N N 0.267 118.806 118.700 -0.270 0.000 2.948 114 N HA -0.124 4.616 4.740 0.000 0.000 0.239 114 N C -0.406 174.895 175.510 -0.349 0.000 0.954 114 N CA 1.452 54.385 53.050 -0.195 0.000 0.941 114 N CB -1.932 36.527 38.487 -0.047 0.000 1.101 114 N HN 0.887 nan 8.380 nan 0.000 0.579 115 W N -0.274 120.830 121.300 -0.327 0.000 2.606 115 W HA 0.689 5.349 4.660 0.000 0.000 0.332 115 W C -0.023 176.410 176.519 -0.144 0.000 1.052 115 W CA -0.676 56.466 57.345 -0.338 0.000 1.223 115 W CB 0.682 30.013 29.460 -0.214 0.000 1.383 115 W HN -0.064 nan 8.180 nan 0.000 0.524 116 E N 1.981 122.337 120.200 0.260 0.000 2.526 116 E HA 0.334 4.684 4.350 0.000 0.000 0.208 116 E C 0.638 177.492 176.600 0.424 0.000 0.997 116 E CA 0.056 56.573 56.400 0.195 0.000 0.961 116 E CB 1.294 31.004 29.700 0.017 0.000 1.030 116 E HN 0.632 nan 8.360 nan 0.000 0.483 117 G N 0.074 109.178 108.800 0.507 0.000 2.645 117 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 117 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 117 G C -1.736 173.270 174.900 0.178 0.000 1.415 117 G CA -0.718 44.593 45.100 0.352 0.000 0.785 117 G HN 0.078 nan 8.290 nan 0.000 0.483 118 I N -0.163 120.493 120.570 0.143 0.000 2.533 118 I HA 0.635 4.805 4.170 0.000 0.000 0.290 118 I C -1.617 174.600 176.117 0.166 0.000 1.056 118 I CA -1.182 60.139 61.300 0.036 0.000 1.057 118 I CB 2.022 40.094 38.000 0.121 0.000 1.240 118 I HN 0.433 nan 8.210 nan 0.000 0.423 119 L N 8.074 129.302 121.223 0.008 0.000 2.313 119 L HA 0.623 4.963 4.340 0.000 0.000 0.273 119 L C 0.074 176.906 176.870 -0.064 0.000 1.028 119 L CA -0.047 54.744 54.840 -0.082 0.000 0.871 119 L CB 0.947 42.789 42.059 -0.362 0.000 1.242 119 L HN 0.642 nan 8.230 nan 0.000 0.434 120 G N 5.190 114.026 108.800 0.060 0.000 2.372 120 G HA2 0.372 4.332 3.960 0.000 0.000 0.286 120 G HA3 0.372 4.332 3.960 0.000 0.000 0.286 120 G C 0.399 175.303 174.900 0.006 0.000 1.153 120 G CA -0.391 44.747 45.100 0.062 0.000 0.985 120 G HN 0.732 nan 8.290 nan 0.000 0.429 121 L N 2.082 123.270 121.223 -0.058 0.000 2.628 121 L HA 0.285 4.625 4.340 0.000 0.000 0.229 121 L C 1.789 178.639 176.870 -0.034 0.000 1.137 121 L CA -0.203 54.581 54.840 -0.094 0.000 0.909 121 L CB -0.127 41.713 42.059 -0.365 0.000 1.137 121 L HN 0.562 nan 8.230 nan 0.000 0.470 122 A N -0.849 121.912 122.820 -0.099 0.000 2.250 122 A HA 0.442 4.762 4.320 0.000 0.000 0.283 122 A C -0.558 176.785 177.584 -0.402 0.000 1.206 122 A CA -0.187 51.613 52.037 -0.396 0.000 0.840 122 A CB 0.069 18.925 19.000 -0.239 0.000 1.220 122 A HN 0.104 nan 8.150 nan 0.000 0.505 123 Y N -1.442 118.753 120.300 -0.175 0.000 2.298 123 Y HA 0.398 4.948 4.550 -0.000 0.000 0.329 123 Y C 1.750 177.640 175.900 -0.017 0.000 1.293 123 Y CA 0.279 58.348 58.100 -0.050 0.000 1.388 123 Y CB 0.584 39.023 38.460 -0.035 0.000 1.309 123 Y HN 0.694 nan 8.280 nan 0.000 0.544 124 A N 0.686 123.620 122.820 0.190 0.000 1.958 124 A HA -0.313 4.007 4.320 0.000 0.000 0.221 124 A C 2.015 179.648 177.584 0.081 0.000 1.178 124 A CA 2.154 54.258 52.037 0.111 0.000 0.642 124 A CB -0.972 18.090 19.000 0.104 0.000 0.816 124 A HN 0.965 nan 8.150 nan 0.000 0.453 125 E N 0.106 120.367 120.200 0.101 0.000 2.208 125 E HA -0.214 4.136 4.350 0.000 0.000 0.202 125 E C 1.432 178.066 176.600 0.056 0.000 1.014 125 E CA 1.734 58.181 56.400 0.079 0.000 0.819 125 E CB -0.330 29.437 29.700 0.110 0.000 0.735 125 E HN 0.842 nan 8.360 nan 0.000 0.469 126 I N -3.097 117.475 120.570 0.003 0.000 3.927 126 I HA 0.469 4.639 4.170 0.000 0.000 0.332 126 I C 0.340 176.407 176.117 -0.082 0.000 1.485 126 I CA -0.606 60.644 61.300 -0.083 0.000 1.131 126 I CB 0.489 38.292 38.000 -0.328 0.000 1.092 126 I HN -0.025 nan 8.210 nan 0.000 0.410 127 A N 1.818 124.623 122.820 -0.026 0.000 2.351 127 A HA 0.684 5.004 4.320 0.000 0.000 0.257 127 A C -0.017 177.553 177.584 -0.023 0.000 1.087 127 A CA -0.400 51.633 52.037 -0.007 0.000 0.798 127 A CB 0.505 19.531 19.000 0.042 0.000 1.033 127 A HN 0.344 nan 8.150 nan 0.000 0.488 128 R N 1.296 121.775 120.500 -0.035 0.000 2.604 128 R HA 0.406 4.746 4.340 0.000 0.000 0.287 128 R C -2.277 174.032 176.300 0.014 0.000 0.970 128 R CA -2.444 53.623 56.100 -0.055 0.000 0.946 128 R CB 0.468 30.665 30.300 -0.173 0.000 1.127 128 R HN 0.391 nan 8.270 nan 0.000 0.473 129 P HA -0.069 nan 4.420 nan 0.000 0.222 129 P C -0.639 176.663 177.300 0.002 0.000 1.153 129 P CA 1.072 64.175 63.100 0.005 0.000 0.798 129 P CB 0.395 32.111 31.700 0.026 0.000 0.796 130 D N -3.592 116.816 120.400 0.013 0.000 2.677 130 D HA 0.103 4.743 4.640 0.000 0.000 0.298 130 D C -0.567 175.746 176.300 0.022 0.000 1.250 130 D CA -0.744 53.264 54.000 0.013 0.000 0.888 130 D CB -0.258 40.551 40.800 0.014 0.000 1.397 130 D HN -0.265 nan 8.370 nan 0.000 0.461 131 D N -0.924 119.489 120.400 0.023 0.000 2.348 131 D HA -0.036 4.604 4.640 0.000 0.000 0.248 131 D C 1.030 177.351 176.300 0.036 0.000 1.142 131 D CA 0.542 54.562 54.000 0.032 0.000 0.904 131 D CB -0.306 40.512 40.800 0.030 0.000 0.901 131 D HN 0.291 nan 8.370 nan 0.000 0.523 132 S N -0.792 114.928 115.700 0.034 0.000 2.486 132 S HA 0.039 4.509 4.470 0.000 0.000 0.220 132 S C 0.823 175.449 174.600 0.043 0.000 1.011 132 S CA -0.617 57.603 58.200 0.034 0.000 0.921 132 S CB -0.343 62.873 63.200 0.027 0.000 0.785 132 S HN 0.216 nan 8.310 nan 0.000 0.517 133 L N 3.810 125.065 121.223 0.052 0.000 2.454 133 L HA 0.327 4.667 4.340 0.000 0.000 0.284 133 L C 0.277 177.193 176.870 0.077 0.000 1.139 133 L CA -0.107 54.774 54.840 0.068 0.000 0.911 133 L CB -0.341 41.767 42.059 0.081 0.000 1.262 133 L HN 0.346 nan 8.230 nan 0.000 0.453 134 E N 6.530 126.771 120.200 0.068 0.000 2.493 134 E HA 0.072 4.422 4.350 0.000 0.000 0.255 134 E C -2.153 174.502 176.600 0.091 0.000 0.999 134 E CA -1.325 55.115 56.400 0.067 0.000 0.934 134 E CB 0.531 30.255 29.700 0.040 0.000 0.940 134 E HN 0.429 nan 8.360 nan 0.000 0.473 135 P HA -0.037 nan 4.420 nan 0.000 0.270 135 P C -0.081 177.301 177.300 0.135 0.000 1.223 135 P CA -0.206 62.978 63.100 0.141 0.000 0.785 135 P CB 0.380 32.151 31.700 0.118 0.000 0.923 136 F N 1.975 121.956 119.950 0.051 0.000 2.025 136 F HA -0.264 4.263 4.527 0.000 0.000 0.297 136 F C 2.088 177.866 175.800 -0.036 0.000 1.132 136 F CA 1.590 59.575 58.000 -0.025 0.000 1.191 136 F CB -0.897 37.984 39.000 -0.198 0.000 0.963 136 F HN 0.210 nan 8.300 nan 0.000 0.481 137 F N 1.546 121.504 119.950 0.012 0.000 2.147 137 F HA -0.295 4.232 4.527 -0.000 0.000 0.301 137 F C 2.427 178.145 175.800 -0.136 0.000 1.084 137 F CA 2.288 60.244 58.000 -0.073 0.000 1.268 137 F CB -0.741 38.274 39.000 0.025 0.000 1.009 137 F HN 0.121 nan 8.300 nan 0.000 0.486 138 D N -0.717 119.691 120.400 0.014 0.000 2.092 138 D HA -0.173 4.467 4.640 0.000 0.000 0.193 138 D C 2.367 178.562 176.300 -0.174 0.000 0.994 138 D CA 1.884 55.872 54.000 -0.019 0.000 0.828 138 D CB -0.261 40.570 40.800 0.052 0.000 0.963 138 D HN 0.269 nan 8.370 nan 0.000 0.450 139 S N 1.012 116.567 115.700 -0.242 0.000 2.370 139 S HA -0.179 4.291 4.470 0.000 0.000 0.226 139 S C 1.949 176.312 174.600 -0.395 0.000 1.033 139 S CA 0.531 58.560 58.200 -0.285 0.000 1.011 139 S CB -0.370 62.650 63.200 -0.300 0.000 0.852 139 S HN 0.160 nan 8.310 nan 0.000 0.457 140 L N 1.951 122.794 121.223 -0.634 0.000 1.970 140 L HA -0.095 4.245 4.340 0.000 0.000 0.212 140 L C 2.284 178.899 176.870 -0.424 0.000 1.071 140 L CA 1.695 56.165 54.840 -0.618 0.000 0.751 140 L CB -0.816 40.740 42.059 -0.838 0.000 0.889 140 L HN 0.141 nan 8.230 nan 0.000 0.432 141 V N -0.260 119.392 119.914 -0.437 0.000 2.287 141 V HA -0.347 3.773 4.120 0.000 0.000 0.248 141 V C 2.614 178.608 176.094 -0.167 0.000 1.053 141 V CA 2.255 64.400 62.300 -0.259 0.000 1.027 141 V CB -0.698 31.027 31.823 -0.164 0.000 0.646 141 V HN 0.471 nan 8.190 nan 0.000 0.447 142 K N -0.444 119.862 120.400 -0.157 0.000 2.057 142 K HA -0.186 4.134 4.320 0.000 0.000 0.206 142 K C 2.179 178.695 176.600 -0.140 0.000 1.050 142 K CA 1.554 57.772 56.287 -0.116 0.000 0.935 142 K CB -0.182 32.264 32.500 -0.091 0.000 0.715 142 K HN 0.514 nan 8.250 nan 0.000 0.439 143 Q N 0.079 119.777 119.800 -0.170 0.000 2.432 143 Q HA -0.030 4.310 4.340 0.000 0.000 0.205 143 Q C 0.771 176.650 176.000 -0.202 0.000 0.945 143 Q CA 0.838 56.541 55.803 -0.166 0.000 0.924 143 Q CB 0.501 29.147 28.738 -0.153 0.000 1.016 143 Q HN 0.376 nan 8.270 nan 0.000 0.503 144 T N -4.572 109.844 114.554 -0.230 0.000 2.604 144 T HA 0.251 4.601 4.350 0.000 0.000 0.267 144 T C 0.094 174.610 174.700 -0.307 0.000 0.923 144 T CA -0.691 61.249 62.100 -0.266 0.000 1.077 144 T CB 0.696 69.468 68.868 -0.159 0.000 1.392 144 T HN 0.065 nan 8.240 nan 0.000 0.531 145 H N -1.293 117.752 119.070 -0.042 0.000 2.652 145 H HA 0.478 5.034 4.556 0.000 0.000 0.274 145 H C 0.287 175.605 175.328 -0.017 0.000 1.021 145 H CA -0.317 55.717 56.048 -0.023 0.000 1.187 145 H CB 0.434 30.191 29.762 -0.008 0.000 1.505 145 H HN 0.228 nan 8.280 nan 0.000 0.530 146 V N 4.082 124.025 119.914 0.049 0.000 2.583 146 V HA -0.063 4.057 4.120 0.000 0.000 0.302 146 V C -1.849 174.273 176.094 0.047 0.000 1.033 146 V CA -0.880 61.439 62.300 0.031 0.000 1.194 146 V CB 0.130 31.921 31.823 -0.054 0.000 0.879 146 V HN 0.184 nan 8.190 nan 0.000 0.482 147 P HA 0.021 nan 4.420 nan 0.000 0.268 147 P C -0.029 177.382 177.300 0.186 0.000 1.208 147 P CA -0.196 62.976 63.100 0.121 0.000 0.777 147 P CB 0.302 32.074 31.700 0.118 0.000 0.875 148 N N 2.953 121.773 118.700 0.199 0.000 2.971 148 N HA 0.223 4.963 4.740 0.000 0.000 0.294 148 N C -0.812 174.907 175.510 0.349 0.000 1.210 148 N CA 0.107 53.356 53.050 0.332 0.000 1.157 148 N CB -1.196 37.441 38.487 0.249 0.000 1.450 148 N HN 0.367 nan 8.380 nan 0.000 0.527 149 L N 0.091 121.571 121.223 0.428 0.000 2.789 149 L HA 0.567 4.907 4.340 0.000 0.000 0.254 149 L C -1.930 175.084 176.870 0.241 0.000 0.952 149 L CA -1.024 53.918 54.840 0.170 0.000 0.942 149 L CB 0.807 42.904 42.059 0.062 0.000 1.502 149 L HN 0.081 nan 8.230 nan 0.000 0.425 150 F N 0.727 120.648 119.950 -0.049 0.000 2.643 150 F HA 0.945 5.472 4.527 0.000 0.000 0.314 150 F C -0.943 174.825 175.800 -0.053 0.000 1.096 150 F CA -0.332 57.639 58.000 -0.047 0.000 0.953 150 F CB 1.735 40.623 39.000 -0.185 0.000 1.345 150 F HN 0.637 nan 8.300 nan 0.000 0.468 151 S N 1.660 117.464 115.700 0.174 0.000 2.548 151 S HA 0.846 5.316 4.470 0.000 0.000 0.286 151 S C -1.497 173.206 174.600 0.172 0.000 1.098 151 S CA -0.829 57.364 58.200 -0.011 0.000 0.930 151 S CB 1.913 64.942 63.200 -0.284 0.000 1.070 151 S HN 0.836 nan 8.310 nan 0.000 0.480 152 L N 1.834 123.122 121.223 0.109 0.000 2.362 152 L HA 0.572 4.912 4.340 0.000 0.000 0.275 152 L C -0.367 176.605 176.870 0.171 0.000 0.998 152 L CA -0.407 54.519 54.840 0.143 0.000 0.820 152 L CB 2.074 44.203 42.059 0.117 0.000 1.270 152 L HN 0.801 nan 8.230 nan 0.000 0.415 153 Q N 4.901 124.790 119.800 0.148 0.000 2.523 153 Q HA 0.461 4.801 4.340 0.000 0.000 0.251 153 Q C -1.683 174.274 176.000 -0.071 0.000 1.033 153 Q CA -0.498 55.370 55.803 0.107 0.000 0.746 153 Q CB 1.048 29.823 28.738 0.062 0.000 1.189 153 Q HN 0.626 nan 8.270 nan 0.000 0.508 154 L N 3.262 124.384 121.223 -0.167 0.000 2.276 154 L HA 0.506 4.846 4.340 0.000 0.000 0.286 154 L C -0.534 176.241 176.870 -0.158 0.000 1.061 154 L CA -0.789 53.789 54.840 -0.437 0.000 0.807 154 L CB 1.170 42.804 42.059 -0.708 0.000 1.177 154 L HN 0.655 nan 8.230 nan 0.000 0.429 155 C N 2.450 121.735 119.300 -0.025 0.000 2.382 155 C HA 0.672 5.132 4.460 0.000 0.000 0.327 155 C C 1.065 176.142 174.990 0.145 0.000 1.250 155 C CA -0.821 58.229 59.018 0.054 0.000 1.707 155 C CB 0.957 28.718 27.740 0.034 0.000 2.272 155 C HN 0.947 nan 8.230 nan 0.000 0.506 156 G N 1.137 109.986 108.800 0.081 0.000 2.621 156 G HA2 0.570 4.530 3.960 0.000 0.000 0.271 156 G HA3 0.570 4.530 3.960 0.000 0.000 0.271 156 G C -0.104 174.828 174.900 0.052 0.000 1.236 156 G CA 0.185 45.336 45.100 0.084 0.000 0.958 156 G HN 1.152 nan 8.290 nan 0.000 0.512 169 S N 0.263 115.948 115.700 -0.024 0.000 2.632 169 S HA 0.805 5.275 4.470 0.000 0.000 0.267 169 S C 0.415 174.986 174.600 -0.048 0.000 1.276 169 S CA 0.127 58.304 58.200 -0.038 0.000 0.998 169 S CB 1.169 64.358 63.200 -0.019 0.000 0.953 169 S HN 2.171 nan 8.310 nan 0.000 0.547 170 V N -2.062 117.800 119.914 -0.086 0.000 3.158 170 V HA 1.045 5.165 4.120 0.000 0.000 0.311 170 V C 0.229 176.304 176.094 -0.031 0.000 1.181 170 V CA -0.315 61.956 62.300 -0.049 0.000 1.054 170 V CB 1.247 33.031 31.823 -0.065 0.000 1.085 170 V HN 1.271 nan 8.190 nan 0.000 0.446 171 G N -1.655 107.188 108.800 0.071 0.000 2.921 171 G HA2 0.984 4.944 3.960 0.000 0.000 0.291 171 G HA3 0.984 4.944 3.960 0.000 0.000 0.291 171 G C -0.323 174.658 174.900 0.136 0.000 1.370 171 G CA -0.244 44.898 45.100 0.070 0.000 0.847 171 G HN 1.993 nan 8.290 nan 0.000 0.532 172 G N -1.571 107.259 108.800 0.051 0.000 2.327 172 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 172 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 172 G C -0.968 173.927 174.900 -0.009 0.000 1.290 172 G CA 0.531 45.631 45.100 0.001 0.000 0.857 172 G HN 1.796 nan 8.290 nan 0.000 0.520 173 S N -1.354 114.341 115.700 -0.009 0.000 2.556 173 S HA 0.735 5.205 4.470 0.000 0.000 0.271 173 S C -0.664 173.969 174.600 0.056 0.000 1.135 173 S CA -0.579 57.633 58.200 0.021 0.000 0.858 173 S CB 2.058 65.272 63.200 0.024 0.000 1.114 173 S HN 1.272 nan 8.310 nan 0.000 0.468 174 M N 3.228 122.864 119.600 0.061 0.000 2.046 174 M HA 0.472 4.952 4.480 0.000 0.000 0.309 174 M C -1.754 174.621 176.300 0.125 0.000 0.935 174 M CA -0.839 54.511 55.300 0.083 0.000 0.915 174 M CB 0.430 33.032 32.600 0.002 0.000 1.474 174 M HN 0.608 nan 8.290 nan 0.000 0.415 175 I N 6.785 127.466 120.570 0.185 0.000 2.278 175 I HA 0.188 4.358 4.170 0.000 0.000 0.296 175 I C 0.037 176.290 176.117 0.227 0.000 1.121 175 I CA -0.331 61.083 61.300 0.191 0.000 1.267 175 I CB -0.341 37.792 38.000 0.221 0.000 1.447 175 I HN 0.628 nan 8.210 nan 0.000 0.509 176 I N 5.560 126.258 120.570 0.213 0.000 2.436 176 I HA 0.231 4.401 4.170 0.000 0.000 0.289 176 I C 1.369 177.642 176.117 0.261 0.000 1.083 176 I CA 0.361 61.834 61.300 0.287 0.000 1.372 176 I CB 0.223 38.361 38.000 0.231 0.000 1.408 176 I HN 0.868 nan 8.210 nan 0.000 0.516 177 G N 4.495 113.493 108.800 0.330 0.000 2.176 177 G HA2 -0.121 3.839 3.960 0.000 0.000 0.232 177 G HA3 -0.121 3.839 3.960 0.000 0.000 0.232 177 G C 0.364 175.372 174.900 0.180 0.000 0.986 177 G CA -0.113 45.131 45.100 0.241 0.000 0.643 177 G HN 1.150 nan 8.290 nan 0.000 0.522 178 G N -1.165 107.738 108.800 0.172 0.000 2.561 178 G HA2 0.625 4.585 3.960 0.000 0.000 0.310 178 G HA3 0.625 4.585 3.960 0.000 0.000 0.310 178 G C -1.607 173.365 174.900 0.120 0.000 1.292 178 G CA -0.402 44.778 45.100 0.132 0.000 0.811 178 G HN 0.766 nan 8.290 nan 0.000 0.482 179 I N 1.312 121.953 120.570 0.119 0.000 2.439 179 I HA 0.288 4.458 4.170 0.000 0.000 0.285 179 I C -1.286 174.929 176.117 0.163 0.000 1.021 179 I CA -0.613 60.766 61.300 0.132 0.000 1.091 179 I CB 2.092 40.098 38.000 0.010 0.000 1.242 179 I HN 0.324 nan 8.210 nan 0.000 0.439 180 D N 5.765 126.310 120.400 0.241 0.000 2.317 180 D HA 0.141 4.781 4.640 0.000 0.000 0.234 180 D C 1.051 177.393 176.300 0.070 0.000 1.112 180 D CA -0.112 53.969 54.000 0.134 0.000 0.840 180 D CB 0.876 41.721 40.800 0.076 0.000 1.078 180 D HN 0.529 nan 8.370 nan 0.000 0.486 181 H N 1.807 120.942 119.070 0.108 0.000 2.456 181 H HA -0.108 4.448 4.556 0.000 0.000 0.296 181 H C 1.849 177.011 175.328 -0.277 0.000 1.079 181 H CA 1.308 57.318 56.048 -0.062 0.000 1.322 181 H CB 0.377 30.091 29.762 -0.080 0.000 1.388 181 H HN 0.425 nan 8.280 nan 0.000 0.538 182 S N 0.616 116.274 115.700 -0.070 0.000 2.515 182 S HA -0.012 4.458 4.470 0.000 0.000 0.231 182 S C 1.937 176.428 174.600 -0.181 0.000 0.987 182 S CA 0.236 58.361 58.200 -0.124 0.000 0.936 182 S CB -0.475 62.684 63.200 -0.069 0.000 0.766 182 S HN 0.287 nan 8.310 nan 0.000 0.528 183 L N 0.368 121.442 121.223 -0.250 0.000 2.554 183 L HA 0.276 4.616 4.340 0.000 0.000 0.226 183 L C 0.452 177.163 176.870 -0.266 0.000 1.137 183 L CA -0.056 54.574 54.840 -0.350 0.000 0.863 183 L CB -0.386 41.265 42.059 -0.680 0.000 0.985 183 L HN 0.611 nan 8.230 nan 0.000 0.451 184 Y N -2.579 117.549 120.300 -0.287 0.000 2.625 184 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 184 Y C -0.372 175.493 175.900 -0.058 0.000 1.123 184 Y CA -1.544 56.476 58.100 -0.134 0.000 1.046 184 Y CB 0.911 39.365 38.460 -0.010 0.000 1.299 184 Y HN -0.107 nan 8.280 nan 0.000 0.464 185 T N -0.819 113.772 114.554 0.061 0.000 2.930 185 T HA 0.802 5.152 4.350 0.000 0.000 0.290 185 T C 0.437 175.227 174.700 0.151 0.000 1.052 185 T CA -0.207 61.872 62.100 -0.035 0.000 1.017 185 T CB 1.069 69.884 68.868 -0.089 0.000 1.137 185 T HN 2.350 nan 8.240 nan 0.000 0.511 186 G N 1.390 110.242 108.800 0.087 0.000 2.598 186 G HA2 -0.078 3.882 3.960 0.000 0.000 0.244 186 G HA3 -0.078 3.882 3.960 0.000 0.000 0.244 186 G C -0.151 174.892 174.900 0.239 0.000 1.302 186 G CA -0.218 44.970 45.100 0.147 0.000 0.903 186 G HN 1.246 nan 8.290 nan 0.000 0.575 187 S N -0.682 115.141 115.700 0.205 0.000 2.654 187 S HA 0.680 5.150 4.470 0.000 0.000 0.283 187 S C 0.322 174.924 174.600 0.003 0.000 1.180 187 S CA -0.536 57.722 58.200 0.097 0.000 1.021 187 S CB 1.429 64.616 63.200 -0.022 0.000 1.018 187 S HN 0.635 nan 8.310 nan 0.000 0.532 188 L N 1.917 123.004 121.223 -0.226 0.000 2.275 188 L HA 0.435 4.775 4.340 0.000 0.000 0.288 188 L C -1.246 175.221 176.870 -0.671 0.000 1.046 188 L CA -0.362 54.211 54.840 -0.446 0.000 0.805 188 L CB 0.734 42.469 42.059 -0.541 0.000 1.193 188 L HN 0.651 nan 8.230 nan 0.000 0.426 189 W N 2.609 123.480 121.300 -0.715 0.000 2.573 189 W HA 0.473 5.133 4.660 0.000 0.000 0.326 189 W C -0.708 175.268 176.519 -0.905 0.000 1.049 189 W CA -0.265 56.561 57.345 -0.866 0.000 1.220 189 W CB 1.084 29.629 29.460 -1.526 0.000 1.373 189 W HN 0.204 nan 8.180 nan 0.000 0.507 190 Y N 1.328 121.582 120.300 -0.078 0.000 2.409 190 Y HA 0.556 5.106 4.550 -0.000 0.000 0.339 190 Y C 0.509 176.661 175.900 0.420 0.000 1.033 190 Y CA -0.810 57.356 58.100 0.111 0.000 1.094 190 Y CB 2.214 40.680 38.460 0.010 0.000 1.210 190 Y HN 0.163 nan 8.280 nan 0.000 0.456 191 T N 4.617 119.494 114.554 0.538 0.000 2.863 191 T HA 0.508 4.858 4.350 0.000 0.000 0.285 191 T C -2.889 171.970 174.700 0.265 0.000 1.009 191 T CA -2.608 59.733 62.100 0.401 0.000 0.989 191 T CB 1.146 70.193 68.868 0.297 0.000 1.004 191 T HN 0.236 nan 8.240 nan 0.000 0.455 192 P HA 0.288 nan 4.420 nan 0.000 0.271 192 P C -0.564 176.832 177.300 0.161 0.000 1.218 192 P CA -0.209 62.984 63.100 0.155 0.000 0.780 192 P CB 0.344 32.117 31.700 0.121 0.000 0.901 193 I N 3.475 124.144 120.570 0.164 0.000 2.308 193 I HA 0.169 4.339 4.170 0.000 0.000 0.293 193 I C 1.973 178.187 176.117 0.161 0.000 1.078 193 I CA -0.162 61.260 61.300 0.204 0.000 1.292 193 I CB 0.498 38.649 38.000 0.251 0.000 1.423 193 I HN 0.455 nan 8.210 nan 0.000 0.493 194 R N 5.799 126.406 120.500 0.177 0.000 2.094 194 R HA -0.077 4.263 4.340 0.000 0.000 0.239 194 R C 0.860 177.233 176.300 0.121 0.000 1.137 194 R CA 1.555 57.744 56.100 0.149 0.000 0.943 194 R CB 0.254 30.663 30.300 0.182 0.000 0.850 194 R HN 0.580 nan 8.270 nan 0.000 0.433 195 R N -0.047 120.567 120.500 0.190 0.000 2.626 195 R HA 0.112 4.452 4.340 0.000 0.000 0.274 195 R C -1.475 174.935 176.300 0.183 0.000 1.031 195 R CA -0.466 55.694 56.100 0.101 0.000 0.898 195 R CB 1.691 31.976 30.300 -0.024 0.000 1.222 195 R HN 0.083 nan 8.270 nan 0.000 0.455 196 E N 4.676 124.810 120.200 -0.110 0.000 1.972 196 E HA 0.050 4.400 4.350 0.000 0.000 0.292 196 E C -0.195 176.347 176.600 -0.097 0.000 1.193 196 E CA 0.064 56.153 56.400 -0.519 0.000 1.228 196 E CB 0.173 29.228 29.700 -1.075 0.000 1.167 196 E HN 0.461 nan 8.360 nan 0.000 0.479 197 W N 0.767 122.021 121.300 -0.075 0.000 4.526 197 W HA 0.208 4.868 4.660 -0.000 0.000 0.175 197 W C -0.155 176.346 176.519 -0.030 0.000 3.132 197 W CA -0.267 57.060 57.345 -0.030 0.000 1.746 197 W CB -0.579 28.844 29.460 -0.062 0.000 1.875 197 W HN -0.022 nan 8.180 nan 0.000 0.544 198 Y N 0.388 120.432 120.300 -0.426 0.000 2.340 198 Y HA 0.316 4.866 4.550 -0.000 0.000 0.327 198 Y C -0.218 175.589 175.900 -0.154 0.000 1.321 198 Y CA -0.483 57.374 58.100 -0.405 0.000 1.433 198 Y CB 0.163 38.209 38.460 -0.690 0.000 1.373 198 Y HN -0.159 nan 8.280 nan 0.000 0.538 199 Y N 1.071 121.548 120.300 0.295 0.000 2.636 199 Y HA 0.122 4.672 4.550 -0.000 0.000 0.341 199 Y C 0.306 176.344 175.900 0.229 0.000 1.169 199 Y CA -0.312 57.991 58.100 0.338 0.000 1.498 199 Y CB -0.090 38.609 38.460 0.398 0.000 1.362 199 Y HN 0.419 nan 8.280 nan 0.000 0.494 200 E N 3.140 123.532 120.200 0.321 0.000 2.259 200 E HA 0.470 4.820 4.350 0.000 0.000 0.281 200 E C -0.796 175.950 176.600 0.243 0.000 1.027 200 E CA -0.565 55.989 56.400 0.256 0.000 0.838 200 E CB 0.861 30.785 29.700 0.373 0.000 1.066 200 E HN 0.439 nan 8.360 nan 0.000 0.401 201 V N 1.500 121.521 119.914 0.179 0.000 3.156 201 V HA 0.652 4.772 4.120 0.000 0.000 0.311 201 V C -0.472 175.683 176.094 0.103 0.000 1.208 201 V CA -1.016 61.367 62.300 0.139 0.000 1.063 201 V CB 1.638 33.530 31.823 0.115 0.000 1.098 201 V HN 0.633 nan 8.190 nan 0.000 0.452 202 I N 1.261 121.869 120.570 0.064 0.000 2.447 202 I HA 0.476 4.646 4.170 0.000 0.000 0.287 202 I C -0.806 175.311 176.117 0.001 0.000 1.023 202 I CA -0.467 60.867 61.300 0.056 0.000 1.083 202 I CB 1.963 40.007 38.000 0.073 0.000 1.245 202 I HN 0.513 nan 8.210 nan 0.000 0.434 203 I N 6.946 127.528 120.570 0.019 0.000 2.337 203 I HA 0.080 4.250 4.170 0.000 0.000 0.291 203 I C 1.214 177.366 176.117 0.058 0.000 1.046 203 I CA -0.222 61.061 61.300 -0.029 0.000 1.324 203 I CB 1.355 39.323 38.000 -0.053 0.000 1.409 203 I HN 0.489 nan 8.210 nan 0.000 0.494 204 V N 3.071 122.985 119.914 0.000 0.000 3.590 204 V HA 0.332 4.452 4.120 0.000 0.000 0.265 204 V C 0.658 176.773 176.094 0.035 0.000 1.239 204 V CA 0.214 62.538 62.300 0.040 0.000 1.117 204 V CB -0.324 31.491 31.823 -0.012 0.000 0.818 204 V HN 0.885 nan 8.190 nan 0.000 0.451 205 R N -0.616 119.846 120.500 -0.063 0.000 2.664 205 R HA 0.646 4.986 4.340 0.000 0.000 0.260 205 R C -2.539 173.595 176.300 -0.276 0.000 1.062 205 R CA -0.408 55.588 56.100 -0.174 0.000 0.902 205 R CB 2.506 32.510 30.300 -0.493 0.000 1.258 205 R HN 0.024 nan 8.270 nan 0.000 0.465 206 V N 2.780 122.490 119.914 -0.340 0.000 2.623 206 V HA 0.448 4.568 4.120 0.000 0.000 0.304 206 V C -0.879 175.149 176.094 -0.109 0.000 1.054 206 V CA -0.713 61.412 62.300 -0.292 0.000 0.882 206 V CB 1.962 33.419 31.823 -0.610 0.000 1.002 206 V HN 0.774 nan 8.190 nan 0.000 0.424 207 E N 4.502 124.701 120.200 -0.003 0.000 2.256 207 E HA 0.680 5.030 4.350 0.000 0.000 0.267 207 E C -1.349 175.261 176.600 0.017 0.000 0.892 207 E CA -0.797 55.615 56.400 0.019 0.000 0.775 207 E CB 3.218 32.968 29.700 0.082 0.000 1.207 207 E HN 0.512 nan 8.360 nan 0.000 0.420 208 I N 2.670 123.253 120.570 0.021 0.000 2.439 208 I HA 0.192 4.362 4.170 0.000 0.000 0.285 208 I C -0.233 175.916 176.117 0.053 0.000 1.021 208 I CA -0.611 60.712 61.300 0.038 0.000 1.091 208 I CB 1.263 39.278 38.000 0.025 0.000 1.242 208 I HN 0.520 nan 8.210 nan 0.000 0.439 209 N N 4.781 123.525 118.700 0.075 0.000 2.725 209 N HA -0.200 4.540 4.740 0.000 0.000 0.249 209 N C 0.819 176.363 175.510 0.057 0.000 1.103 209 N CA 1.515 54.610 53.050 0.074 0.000 0.707 209 N CB -0.722 37.809 38.487 0.074 0.000 1.043 209 N HN 1.153 nan 8.380 nan 0.000 0.553 210 G N -1.288 107.546 108.800 0.055 0.000 2.175 210 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 210 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 210 G C -0.196 174.725 174.900 0.034 0.000 0.982 210 G CA 0.506 45.637 45.100 0.052 0.000 0.641 210 G HN 0.667 nan 8.290 nan 0.000 0.527 211 Q N 0.649 120.464 119.800 0.025 0.000 2.316 211 Q HA 0.463 4.803 4.340 0.000 0.000 0.264 211 Q C -0.957 175.042 176.000 -0.003 0.000 0.987 211 Q CA -0.841 54.967 55.803 0.009 0.000 0.852 211 Q CB 1.066 29.809 28.738 0.008 0.000 1.287 211 Q HN 0.184 nan 8.270 nan 0.000 0.448 212 D N 3.505 123.893 120.400 -0.019 0.000 2.417 212 D HA -0.030 4.610 4.640 0.000 0.000 0.250 212 D C 0.814 177.116 176.300 0.004 0.000 1.166 212 D CA 0.010 53.993 54.000 -0.030 0.000 0.881 212 D CB 1.196 41.965 40.800 -0.052 0.000 1.164 212 D HN 0.590 nan 8.370 nan 0.000 0.467 213 L N 4.026 125.269 121.223 0.033 0.000 2.353 213 L HA -0.092 4.248 4.340 0.000 0.000 0.220 213 L C 1.047 177.958 176.870 0.068 0.000 1.133 213 L CA 1.084 55.965 54.840 0.068 0.000 0.798 213 L CB -0.614 41.530 42.059 0.141 0.000 0.922 213 L HN 0.598 nan 8.230 nan 0.000 0.445 214 K N -0.118 120.318 120.400 0.060 0.000 3.419 214 K HA -0.227 4.093 4.320 0.000 0.000 0.272 214 K C -0.213 176.380 176.600 -0.012 0.000 0.973 214 K CA 0.568 56.865 56.287 0.016 0.000 0.749 214 K CB -1.384 31.112 32.500 -0.006 0.000 1.403 214 K HN 0.339 nan 8.250 nan 0.000 0.456 215 M N -0.058 119.522 119.600 -0.033 0.000 2.716 215 M HA 0.213 4.693 4.480 0.000 0.000 0.307 215 M C 0.018 176.137 176.300 -0.301 0.000 1.223 215 M CA -1.001 54.188 55.300 -0.184 0.000 0.871 215 M CB 1.423 33.863 32.600 -0.267 0.000 1.739 215 M HN 0.026 nan 8.290 nan 0.000 0.475 216 D N 1.311 121.542 120.400 -0.281 0.000 2.434 216 D HA 0.019 4.659 4.640 0.000 0.000 0.252 216 D C 1.103 177.154 176.300 -0.415 0.000 1.185 216 D CA -0.108 53.748 54.000 -0.241 0.000 0.886 216 D CB 0.980 41.680 40.800 -0.168 0.000 1.148 216 D HN 0.838 nan 8.370 nan 0.000 0.483 217 C N 3.716 122.828 119.300 -0.313 0.000 2.413 217 C HA -0.048 4.412 4.460 0.000 0.000 0.292 217 C C 2.050 176.943 174.990 -0.163 0.000 1.435 217 C CA -0.067 58.776 59.018 -0.291 0.000 1.791 217 C CB -0.708 27.053 27.740 0.036 0.000 1.784 217 C HN 0.596 nan 8.230 nan 0.000 0.548 218 K N 0.820 121.152 120.400 -0.114 0.000 2.148 218 K HA -0.085 4.235 4.320 0.000 0.000 0.204 218 K C 2.197 178.796 176.600 -0.002 0.000 1.050 218 K CA 1.305 57.600 56.287 0.014 0.000 0.942 218 K CB -0.131 32.404 32.500 0.060 0.000 0.724 218 K HN 0.584 nan 8.250 nan 0.000 0.446 219 E N 0.185 120.286 120.200 -0.165 0.000 2.110 219 E HA -0.181 4.169 4.350 0.000 0.000 0.193 219 E C 1.867 178.474 176.600 0.012 0.000 0.988 219 E CA 1.267 57.585 56.400 -0.137 0.000 0.804 219 E CB -0.257 29.284 29.700 -0.265 0.000 0.745 219 E HN 0.533 nan 8.360 nan 0.000 0.458 220 Y N 0.956 121.278 120.300 0.036 0.000 2.333 220 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 220 Y C 1.520 177.441 175.900 0.034 0.000 1.144 220 Y CA 0.455 58.571 58.100 0.026 0.000 1.228 220 Y CB 0.124 38.586 38.460 0.003 0.000 0.985 220 Y HN 0.032 nan 8.280 nan 0.000 0.542 221 N N -0.872 117.946 118.700 0.197 0.000 2.338 221 N HA -0.040 4.700 4.740 0.000 0.000 0.251 221 N C -0.733 174.835 175.510 0.097 0.000 1.199 221 N CA -0.176 52.958 53.050 0.141 0.000 0.879 221 N CB 0.003 38.587 38.487 0.162 0.000 1.159 221 N HN 0.187 nan 8.380 nan 0.000 0.514 222 Y N 2.960 123.204 120.300 -0.094 0.000 2.828 222 Y HA -0.055 4.495 4.550 -0.000 0.000 0.359 222 Y C 0.939 176.625 175.900 -0.357 0.000 1.258 222 Y CA 0.574 58.480 58.100 -0.323 0.000 1.652 222 Y CB -0.386 37.917 38.460 -0.260 0.000 1.232 222 Y HN 0.234 nan 8.280 nan 0.000 0.513 223 D N 1.676 121.562 120.400 -0.856 0.000 2.954 223 D HA -0.198 4.442 4.640 0.000 0.000 0.238 223 D C -0.840 175.477 176.300 0.029 0.000 0.925 223 D CA 1.965 55.673 54.000 -0.486 0.000 1.960 223 D CB -1.099 39.371 40.800 -0.551 0.000 1.294 223 D HN 0.742 nan 8.370 nan 0.000 0.616 224 K N -1.694 118.680 120.400 -0.044 0.000 2.999 224 K HA 0.643 4.963 4.320 0.000 0.000 0.295 224 K C -1.705 174.879 176.600 -0.027 0.000 1.082 224 K CA -0.810 55.508 56.287 0.052 0.000 0.816 224 K CB 0.982 33.517 32.500 0.059 0.000 1.492 224 K HN 0.033 nan 8.250 nan 0.000 0.362 225 S N 0.829 116.533 115.700 0.007 0.000 2.647 225 S HA 0.643 5.113 4.470 0.000 0.000 0.300 225 S C -0.694 173.900 174.600 -0.010 0.000 1.129 225 S CA -0.844 57.352 58.200 -0.007 0.000 1.029 225 S CB 0.555 63.777 63.200 0.036 0.000 1.007 225 S HN 0.556 nan 8.310 nan 0.000 0.484 226 I N -0.367 120.177 120.570 -0.045 0.000 2.934 226 I HA 0.777 4.947 4.170 0.000 0.000 0.306 226 I C -1.224 174.948 176.117 0.090 0.000 1.110 226 I CA -1.235 60.072 61.300 0.012 0.000 1.019 226 I CB 1.899 39.826 38.000 -0.121 0.000 1.227 226 I HN 0.243 nan 8.210 nan 0.000 0.434 227 V N 3.227 123.263 119.914 0.204 0.000 2.318 227 V HA 0.308 4.428 4.120 0.000 0.000 0.271 227 V C -0.781 175.477 176.094 0.274 0.000 1.030 227 V CA 0.087 62.529 62.300 0.236 0.000 0.844 227 V CB 0.547 32.522 31.823 0.253 0.000 1.015 227 V HN 0.712 nan 8.190 nan 0.000 0.460 228 D N 3.199 123.709 120.400 0.183 0.000 2.454 228 D HA 0.230 4.870 4.640 0.000 0.000 0.247 228 D C 1.178 177.549 176.300 0.120 0.000 1.129 228 D CA -0.102 53.992 54.000 0.156 0.000 0.877 228 D CB 1.932 42.795 40.800 0.106 0.000 1.082 228 D HN 0.463 nan 8.370 nan 0.000 0.537 229 S N 1.557 117.318 115.700 0.101 0.000 2.481 229 S HA 0.002 4.472 4.470 0.000 0.000 0.231 229 S C 1.792 176.425 174.600 0.054 0.000 0.996 229 S CA 0.611 58.850 58.200 0.065 0.000 0.942 229 S CB 0.043 63.244 63.200 0.002 0.000 0.768 229 S HN 0.401 nan 8.310 nan 0.000 0.520 230 G N 0.278 109.099 108.800 0.034 0.000 2.985 230 G HA2 0.281 4.241 3.960 0.000 0.000 0.209 230 G HA3 0.281 4.241 3.960 0.000 0.000 0.209 230 G C 0.099 175.009 174.900 0.016 0.000 1.165 230 G CA 0.054 45.151 45.100 -0.005 0.000 0.776 230 G HN 0.485 nan 8.290 nan 0.000 0.541 231 T N 0.128 114.712 114.554 0.049 0.000 2.807 231 T HA 0.377 4.727 4.350 0.000 0.000 0.279 231 T C 1.251 175.989 174.700 0.064 0.000 0.993 231 T CA -0.404 61.724 62.100 0.048 0.000 0.970 231 T CB 2.015 70.907 68.868 0.041 0.000 0.950 231 T HN -0.017 nan 8.240 nan 0.000 0.441 232 T N 3.316 117.904 114.554 0.058 0.000 2.639 232 T HA -0.038 4.312 4.350 0.000 0.000 0.261 232 T C 1.158 175.893 174.700 0.059 0.000 1.053 232 T CA 0.937 63.078 62.100 0.069 0.000 1.158 232 T CB -0.186 68.715 68.868 0.055 0.000 0.863 232 T HN 0.451 nan 8.240 nan 0.000 0.413 233 N N 1.236 119.953 118.700 0.027 0.000 2.317 233 N HA 0.335 5.075 4.740 0.000 0.000 0.245 233 N C -0.615 174.895 175.510 0.000 0.000 1.294 233 N CA -0.588 52.462 53.050 -0.000 0.000 0.924 233 N CB 0.027 38.490 38.487 -0.040 0.000 1.186 233 N HN 0.139 nan 8.380 nan 0.000 0.495 234 L N 0.859 122.067 121.223 -0.024 0.000 2.276 234 L HA 0.359 4.699 4.340 0.000 0.000 0.286 234 L C -0.417 176.433 176.870 -0.034 0.000 1.061 234 L CA -0.151 54.680 54.840 -0.015 0.000 0.807 234 L CB 0.252 42.297 42.059 -0.022 0.000 1.177 234 L HN 0.319 nan 8.230 nan 0.000 0.429 235 R N 6.633 127.118 120.500 -0.025 0.000 2.445 235 R HA 0.651 4.991 4.340 0.000 0.000 0.308 235 R C -1.346 174.949 176.300 -0.009 0.000 0.961 235 R CA -0.713 55.362 56.100 -0.041 0.000 0.862 235 R CB 1.508 31.773 30.300 -0.058 0.000 1.144 235 R HN 0.671 nan 8.270 nan 0.000 0.447 236 L N 3.252 124.487 121.223 0.020 0.000 2.381 236 L HA 0.487 4.827 4.340 0.000 0.000 0.268 236 L C -2.397 174.525 176.870 0.087 0.000 0.997 236 L CA -2.618 52.275 54.840 0.088 0.000 0.818 236 L CB 2.474 44.648 42.059 0.191 0.000 1.310 236 L HN 0.190 nan 8.230 nan 0.000 0.416 237 P HA -0.025 nan 4.420 nan 0.000 0.267 237 P C 0.361 177.756 177.300 0.157 0.000 1.200 237 P CA -0.068 63.107 63.100 0.124 0.000 0.772 237 P CB 0.679 32.493 31.700 0.190 0.000 0.855 238 K N 3.371 123.851 120.400 0.134 0.000 2.077 238 K HA -0.277 4.043 4.320 0.000 0.000 0.213 238 K C 1.307 178.016 176.600 0.182 0.000 1.051 238 K CA 2.039 58.421 56.287 0.158 0.000 0.929 238 K CB -0.125 32.440 32.500 0.107 0.000 0.715 238 K HN 0.333 nan 8.250 nan 0.000 0.451 239 K N -0.090 120.374 120.400 0.107 0.000 2.148 239 K HA -0.068 4.252 4.320 0.000 0.000 0.204 239 K C 2.002 178.652 176.600 0.083 0.000 1.050 239 K CA 1.175 57.498 56.287 0.061 0.000 0.942 239 K CB 0.129 32.620 32.500 -0.015 0.000 0.724 239 K HN 0.027 nan 8.250 nan 0.000 0.446 240 V N 0.820 120.815 119.914 0.134 0.000 2.488 240 V HA -0.176 3.944 4.120 0.000 0.000 0.246 240 V C 1.867 178.051 176.094 0.149 0.000 1.046 240 V CA 1.192 63.590 62.300 0.164 0.000 1.053 240 V CB -0.476 31.491 31.823 0.240 0.000 0.679 240 V HN 0.189 nan 8.190 nan 0.000 0.458 241 F N 1.786 121.767 119.950 0.050 0.000 2.095 241 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 241 F C 2.351 178.174 175.800 0.039 0.000 1.104 241 F CA 2.174 60.202 58.000 0.046 0.000 1.232 241 F CB -0.292 38.739 39.000 0.051 0.000 0.987 241 F HN 0.225 nan 8.300 nan 0.000 0.475 242 E N 0.219 120.398 120.200 -0.036 0.000 2.077 242 E HA -0.202 4.148 4.350 0.000 0.000 0.193 242 E C 2.378 178.870 176.600 -0.180 0.000 0.989 242 E CA 1.132 57.441 56.400 -0.152 0.000 0.800 242 E CB -0.508 29.191 29.700 -0.003 0.000 0.746 242 E HN 0.501 nan 8.360 nan 0.000 0.452 243 A N 1.522 124.288 122.820 -0.091 0.000 1.902 243 A HA -0.099 4.221 4.320 0.000 0.000 0.217 243 A C 2.392 179.911 177.584 -0.110 0.000 1.181 243 A CA 1.664 53.656 52.037 -0.076 0.000 0.623 243 A CB -0.646 18.346 19.000 -0.012 0.000 0.818 243 A HN 0.291 nan 8.150 nan 0.000 0.443 244 A N -0.518 122.230 122.820 -0.120 0.000 1.858 244 A HA -0.006 4.314 4.320 0.000 0.000 0.216 244 A C 2.229 179.694 177.584 -0.199 0.000 1.190 244 A CA 1.791 53.753 52.037 -0.124 0.000 0.617 244 A CB -1.065 17.881 19.000 -0.091 0.000 0.827 244 A HN 0.401 nan 8.150 nan 0.000 0.443 245 V N 0.453 120.153 119.914 -0.357 0.000 2.332 245 V HA -0.314 3.806 4.120 0.000 0.000 0.248 245 V C 2.562 178.373 176.094 -0.472 0.000 1.055 245 V CA 2.507 64.524 62.300 -0.473 0.000 1.038 245 V CB -0.718 30.695 31.823 -0.683 0.000 0.651 245 V HN 0.704 nan 8.190 nan 0.000 0.450 246 K N -0.158 120.034 120.400 -0.347 0.000 2.032 246 K HA -0.238 4.082 4.320 0.000 0.000 0.209 246 K C 2.515 178.989 176.600 -0.210 0.000 1.048 246 K CA 1.972 58.096 56.287 -0.271 0.000 0.927 246 K CB -0.369 32.024 32.500 -0.178 0.000 0.712 246 K HN 0.401 nan 8.250 nan 0.000 0.441 247 S N 0.504 116.113 115.700 -0.152 0.000 2.356 247 S HA -0.106 4.364 4.470 0.000 0.000 0.223 247 S C 1.933 176.494 174.600 -0.066 0.000 1.032 247 S CA 1.367 59.515 58.200 -0.086 0.000 1.005 247 S CB -0.291 62.879 63.200 -0.051 0.000 0.867 247 S HN 0.358 nan 8.310 nan 0.000 0.449 248 I N 1.077 121.602 120.570 -0.075 0.000 2.208 248 I HA -0.211 3.959 4.170 0.000 0.000 0.245 248 I C 2.648 178.769 176.117 0.006 0.000 1.097 248 I CA 1.313 62.639 61.300 0.042 0.000 1.363 248 I CB -0.388 37.690 38.000 0.130 0.000 1.051 248 I HN 0.288 nan 8.210 nan 0.000 0.413 249 K N 0.988 121.211 120.400 -0.294 0.000 2.009 249 K HA -0.189 4.131 4.320 0.000 0.000 0.210 249 K C 2.321 178.898 176.600 -0.039 0.000 1.049 249 K CA 1.716 57.837 56.287 -0.277 0.000 0.929 249 K CB -0.310 31.873 32.500 -0.528 0.000 0.714 249 K HN 0.317 nan 8.250 nan 0.000 0.440 250 A N 1.275 124.049 122.820 -0.076 0.000 1.908 250 A HA -0.157 4.163 4.320 0.000 0.000 0.218 250 A C 2.281 179.865 177.584 -0.000 0.000 1.181 250 A CA 2.007 54.025 52.037 -0.032 0.000 0.627 250 A CB -0.676 18.297 19.000 -0.045 0.000 0.818 250 A HN 0.391 nan 8.150 nan 0.000 0.445 251 A N -0.288 122.540 122.820 0.014 0.000 2.121 251 A HA 0.080 4.400 4.320 0.000 0.000 0.218 251 A C 2.048 179.632 177.584 -0.000 0.000 1.154 251 A CA 1.851 53.902 52.037 0.023 0.000 0.679 251 A CB -0.471 18.565 19.000 0.060 0.000 0.795 251 A HN 1.037 nan 8.150 nan 0.000 0.458 252 S N -1.036 114.678 115.700 0.022 0.000 2.629 252 S HA 0.053 4.523 4.470 0.000 0.000 0.236 252 S C 1.335 175.993 174.600 0.096 0.000 1.010 252 S CA 0.612 58.793 58.200 -0.032 0.000 0.981 252 S CB -0.443 62.655 63.200 -0.169 0.000 0.919 252 S HN 0.708 nan 8.310 nan 0.000 0.514 253 S N 2.225 117.976 115.700 0.085 0.000 2.484 253 S HA -0.178 4.292 4.470 0.000 0.000 0.250 253 S C 1.760 176.372 174.600 0.019 0.000 0.995 253 S CA 1.474 59.719 58.200 0.074 0.000 0.967 253 S CB -1.636 61.584 63.200 0.035 0.000 0.752 253 S HN 0.797 nan 8.310 nan 0.000 0.517 254 T N -1.140 113.409 114.554 -0.007 0.000 3.155 254 T HA 0.186 4.536 4.350 0.000 0.000 0.264 254 T C 0.231 174.896 174.700 -0.058 0.000 1.160 254 T CA 0.165 62.244 62.100 -0.035 0.000 1.075 254 T CB -0.394 68.446 68.868 -0.047 0.000 0.921 254 T HN 0.609 nan 8.240 nan 0.000 0.533 255 E N 0.194 120.346 120.200 -0.079 0.000 2.366 255 E HA 0.452 4.802 4.350 0.000 0.000 0.278 255 E C -1.113 175.225 176.600 -0.438 0.000 0.923 255 E CA -1.136 55.118 56.400 -0.242 0.000 0.761 255 E CB 1.641 31.211 29.700 -0.217 0.000 1.231 255 E HN -0.043 nan 8.360 nan 0.000 0.443 256 K N 1.638 121.705 120.400 -0.555 0.000 2.164 256 K HA 0.577 4.897 4.320 0.000 0.000 0.258 256 K C -0.941 175.200 176.600 -0.764 0.000 0.951 256 K CA -0.483 55.541 56.287 -0.439 0.000 0.844 256 K CB 0.815 33.210 32.500 -0.175 0.000 1.099 256 K HN 0.356 nan 8.250 nan 0.000 0.435 257 F N 2.510 122.498 119.950 0.064 0.000 2.556 257 F HA 0.339 4.866 4.527 0.000 0.000 0.314 257 F C -1.724 174.106 175.800 0.050 0.000 1.106 257 F CA -2.125 55.821 58.000 -0.090 0.000 0.911 257 F CB 1.439 40.234 39.000 -0.342 0.000 1.190 257 F HN 0.328 nan 8.300 nan 0.000 0.448 258 P HA 0.012 nan 4.420 nan 0.000 0.268 258 P C 0.062 177.521 177.300 0.264 0.000 1.208 258 P CA 0.016 63.213 63.100 0.162 0.000 0.777 258 P CB 1.216 32.971 31.700 0.091 0.000 0.875 259 D N 2.076 122.638 120.400 0.271 0.000 2.182 259 D HA -0.117 4.523 4.640 0.000 0.000 0.201 259 D C 2.114 178.578 176.300 0.274 0.000 0.986 259 D CA 1.779 55.982 54.000 0.339 0.000 0.847 259 D CB -0.599 40.346 40.800 0.241 0.000 0.942 259 D HN 0.638 nan 8.370 nan 0.000 0.467 260 G N 0.237 109.154 108.800 0.194 0.000 2.479 260 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 260 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 260 G C 1.372 176.364 174.900 0.152 0.000 1.115 260 G CA 0.222 45.416 45.100 0.156 0.000 0.757 260 G HN 0.235 nan 8.290 nan 0.000 0.560 261 F N 0.270 120.201 119.950 -0.032 0.000 2.128 261 F HA 0.069 4.596 4.527 -0.000 0.000 0.295 261 F C 2.121 177.796 175.800 -0.208 0.000 1.100 261 F CA 0.784 58.667 58.000 -0.194 0.000 1.260 261 F CB -0.366 38.376 39.000 -0.429 0.000 1.009 261 F HN 0.218 nan 8.300 nan 0.000 0.476 262 W N 0.453 121.673 121.300 -0.132 0.000 2.721 262 W HA 0.014 4.674 4.660 -0.000 0.000 0.245 262 W C 1.519 178.096 176.519 0.097 0.000 1.276 262 W CA 0.284 57.456 57.345 -0.288 0.000 1.342 262 W CB -0.376 28.993 29.460 -0.152 0.000 1.135 262 W HN 0.028 nan 8.180 nan 0.000 0.654 263 L N -0.133 121.241 121.223 0.252 0.000 2.640 263 L HA 0.350 4.690 4.340 0.000 0.000 0.230 263 L C 1.950 178.912 176.870 0.152 0.000 1.123 263 L CA 0.573 55.560 54.840 0.244 0.000 0.900 263 L CB -0.398 41.773 42.059 0.188 0.000 1.146 263 L HN 0.174 nan 8.230 nan 0.000 0.484 264 G N 0.217 109.070 108.800 0.089 0.000 2.184 264 G HA2 -0.308 3.652 3.960 0.000 0.000 0.264 264 G HA3 -0.308 3.652 3.960 0.000 0.000 0.264 264 G C 0.786 175.718 174.900 0.053 0.000 0.975 264 G CA 0.715 45.844 45.100 0.049 0.000 0.642 264 G HN 0.454 nan 8.290 nan 0.000 0.536 265 E N 0.128 120.369 120.200 0.069 0.000 2.028 265 E HA -0.002 4.348 4.350 0.000 0.000 0.190 265 E C 1.533 178.180 176.600 0.078 0.000 0.984 265 E CA 1.346 57.788 56.400 0.071 0.000 0.800 265 E CB -0.074 29.673 29.700 0.078 0.000 0.758 265 E HN 0.862 nan 8.360 nan 0.000 0.448 266 Q N 1.090 120.953 119.800 0.105 0.000 2.301 266 Q HA 0.497 4.837 4.340 0.000 0.000 0.267 266 Q C -0.644 175.474 176.000 0.197 0.000 1.035 266 Q CA -0.985 54.888 55.803 0.118 0.000 0.856 266 Q CB 1.547 30.345 28.738 0.100 0.000 1.337 266 Q HN -0.014 nan 8.270 nan 0.000 0.450 267 L N -0.569 120.741 121.223 0.145 0.000 2.416 267 L HA 0.765 5.105 4.340 0.000 0.000 0.262 267 L C -0.393 176.505 176.870 0.046 0.000 1.093 267 L CA -0.864 54.081 54.840 0.174 0.000 0.801 267 L CB 0.654 42.770 42.059 0.095 0.000 1.191 267 L HN 0.465 nan 8.230 nan 0.000 0.459 268 V N -0.687 119.195 119.914 -0.052 0.000 2.815 268 V HA 0.691 4.811 4.120 0.000 0.000 0.314 268 V C -0.389 175.486 176.094 -0.367 0.000 1.064 268 V CA -0.273 61.795 62.300 -0.388 0.000 0.952 268 V CB 1.885 33.222 31.823 -0.810 0.000 1.020 268 V HN 1.087 nan 8.190 nan 0.000 0.439 269 C N 2.073 121.020 119.300 -0.589 0.000 2.994 269 C HA 0.775 5.235 4.460 0.000 0.000 0.304 269 C C -1.101 173.519 174.990 -0.617 0.000 1.273 269 C CA -1.012 57.769 59.018 -0.394 0.000 1.537 269 C CB 1.888 29.513 27.740 -0.191 0.000 2.001 269 C HN 0.882 nan 8.230 nan 0.000 0.471 270 W N -0.278 121.045 121.300 0.040 0.000 3.042 270 W HA 0.373 5.033 4.660 0.000 0.000 0.342 270 W C -1.158 175.368 176.519 0.012 0.000 1.240 270 W CA -0.494 56.857 57.345 0.010 0.000 1.166 270 W CB 1.048 30.503 29.460 -0.008 0.000 1.469 270 W HN 0.546 nan 8.180 nan 0.000 0.579 271 Q N 0.992 120.945 119.800 0.255 0.000 2.300 271 Q HA 0.322 4.662 4.340 0.000 0.000 0.280 271 Q C 0.433 176.518 176.000 0.141 0.000 1.033 271 Q CA 0.098 55.986 55.803 0.142 0.000 0.903 271 Q CB 0.328 29.128 28.738 0.102 0.000 1.195 271 Q HN 0.363 nan 8.270 nan 0.000 0.386 272 A N 2.665 125.548 122.820 0.105 0.000 2.625 272 A HA 0.308 4.628 4.320 0.000 0.000 0.289 272 A C 1.277 178.919 177.584 0.098 0.000 1.411 272 A CA 1.000 53.097 52.037 0.099 0.000 1.035 272 A CB -1.471 17.568 19.000 0.065 0.000 0.992 272 A HN 1.041 nan 8.150 nan 0.000 0.580 273 G N 0.945 109.816 108.800 0.118 0.000 2.367 273 G HA2 -0.177 3.783 3.960 0.000 0.000 0.181 273 G HA3 -0.177 3.783 3.960 0.000 0.000 0.181 273 G C 0.819 175.753 174.900 0.056 0.000 1.000 273 G CA 0.575 45.736 45.100 0.101 0.000 0.693 273 G HN 1.662 nan 8.290 nan 0.000 0.480 274 T N 0.049 114.620 114.554 0.029 0.000 3.206 274 T HA 0.379 4.729 4.350 0.000 0.000 0.253 274 T C 0.838 175.366 174.700 -0.286 0.000 1.042 274 T CA 0.815 62.881 62.100 -0.057 0.000 0.931 274 T CB 0.185 69.056 68.868 0.005 0.000 1.029 274 T HN 0.276 nan 8.240 nan 0.000 0.564 275 T N 5.934 120.252 114.554 -0.394 0.000 2.822 275 T HA 0.140 4.490 4.350 0.000 0.000 0.288 275 T C -1.951 172.110 174.700 -1.065 0.000 0.991 275 T CA -0.597 60.887 62.100 -1.026 0.000 1.176 275 T CB 0.642 68.755 68.868 -1.259 0.000 0.951 275 T HN 0.259 nan 8.240 nan 0.000 0.526 276 P HA 0.097 nan 4.420 nan 0.000 0.225 276 P C 0.314 177.414 177.300 -0.334 0.000 1.768 276 P CA -0.306 62.425 63.100 -0.616 0.000 0.943 276 P CB -0.331 31.029 31.700 -0.566 0.000 1.936 277 W N 2.159 123.365 121.300 -0.156 0.000 2.305 277 W HA -0.287 4.373 4.660 0.000 0.000 0.308 277 W C 2.158 178.693 176.519 0.027 0.000 1.226 277 W CA 1.470 58.803 57.345 -0.019 0.000 1.253 277 W CB -1.420 28.014 29.460 -0.044 0.000 1.146 277 W HN 0.301 nan 8.180 nan 0.000 0.507 278 N N 1.545 120.345 118.700 0.168 0.000 2.348 278 N HA -0.208 4.532 4.740 0.000 0.000 0.185 278 N C 1.449 176.967 175.510 0.013 0.000 1.019 278 N CA 1.954 55.034 53.050 0.051 0.000 0.880 278 N CB -1.008 37.434 38.487 -0.074 0.000 0.965 278 N HN 0.400 nan 8.380 nan 0.000 0.437 279 I N -4.278 116.250 120.570 -0.070 0.000 3.059 279 I HA 0.215 4.385 4.170 0.000 0.000 0.270 279 I C -0.427 175.577 176.117 -0.190 0.000 1.238 279 I CA -0.114 61.080 61.300 -0.176 0.000 1.478 279 I CB -0.224 37.593 38.000 -0.306 0.000 1.097 279 I HN -0.149 nan 8.210 nan 0.000 0.455 280 F N 4.822 124.864 119.950 0.153 0.000 2.404 280 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 280 F C -1.874 174.080 175.800 0.256 0.000 1.120 280 F CA -2.979 55.174 58.000 0.254 0.000 1.144 280 F CB 0.294 39.459 39.000 0.273 0.000 1.133 280 F HN -0.107 nan 8.300 nan 0.000 0.495 281 P HA 0.107 nan 4.420 nan 0.000 0.271 281 P C -0.739 176.785 177.300 0.374 0.000 1.244 281 P CA -0.160 63.125 63.100 0.309 0.000 0.793 281 P CB 1.298 33.136 31.700 0.230 0.000 0.984 282 V N -1.047 119.016 119.914 0.249 0.000 2.472 282 V HA 0.510 4.630 4.120 0.000 0.000 0.290 282 V C 0.131 176.336 176.094 0.184 0.000 1.037 282 V CA -0.848 61.593 62.300 0.235 0.000 0.908 282 V CB 0.823 32.734 31.823 0.147 0.000 0.985 282 V HN 0.276 nan 8.190 nan 0.000 0.454 283 I N 3.609 124.294 120.570 0.192 0.000 2.336 283 I HA 0.394 4.564 4.170 0.000 0.000 0.292 283 I C 0.278 176.404 176.117 0.017 0.000 0.991 283 I CA 0.012 61.361 61.300 0.082 0.000 1.227 283 I CB 1.675 39.708 38.000 0.054 0.000 1.366 283 I HN 0.676 nan 8.210 nan 0.000 0.466 284 S N 7.459 123.136 115.700 -0.038 0.000 2.438 284 S HA 0.533 5.003 4.470 0.000 0.000 0.316 284 S C -0.280 174.200 174.600 -0.200 0.000 1.084 284 S CA -0.574 57.535 58.200 -0.152 0.000 1.107 284 S CB 0.693 63.800 63.200 -0.154 0.000 0.981 284 S HN 0.360 nan 8.310 nan 0.000 0.466 285 L N 4.352 125.389 121.223 -0.309 0.000 2.262 285 L HA 0.443 4.783 4.340 0.000 0.000 0.288 285 L C -1.118 175.472 176.870 -0.466 0.000 1.035 285 L CA -0.718 53.933 54.840 -0.316 0.000 0.820 285 L CB 0.375 42.250 42.059 -0.306 0.000 1.204 285 L HN 0.590 nan 8.230 nan 0.000 0.424 286 Y N 4.161 124.199 120.300 -0.436 0.000 2.365 286 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 286 Y C 0.150 175.742 175.900 -0.512 0.000 1.016 286 Y CA -0.283 57.517 58.100 -0.500 0.000 1.196 286 Y CB 0.869 39.057 38.460 -0.453 0.000 1.167 286 Y HN 0.384 nan 8.280 nan 0.000 0.509 287 L N 4.708 125.535 121.223 -0.661 0.000 2.317 287 L HA 0.444 4.784 4.340 0.000 0.000 0.281 287 L C 0.159 176.709 176.870 -0.533 0.000 1.024 287 L CA -1.024 53.427 54.840 -0.648 0.000 0.810 287 L CB 1.503 43.015 42.059 -0.911 0.000 1.240 287 L HN 0.649 nan 8.230 nan 0.000 0.427 288 M N 2.186 121.651 119.600 -0.226 0.000 2.261 288 M HA 0.172 4.652 4.480 0.000 0.000 0.350 288 M C 0.478 176.785 176.300 0.011 0.000 1.343 288 M CA 0.374 55.631 55.300 -0.072 0.000 1.003 288 M CB 0.469 33.072 32.600 0.004 0.000 1.848 288 M HN 0.652 nan 8.290 nan 0.000 0.456 289 G N 3.805 112.669 108.800 0.107 0.000 2.507 289 G HA2 0.193 4.153 3.960 0.000 0.000 0.271 289 G HA3 0.193 4.153 3.960 0.000 0.000 0.271 289 G C 0.102 175.129 174.900 0.212 0.000 1.189 289 G CA -0.554 44.707 45.100 0.269 0.000 0.859 289 G HN 0.958 nan 8.290 nan 0.000 0.542 290 E N -1.028 119.314 120.200 0.237 0.000 2.160 290 E HA -0.090 4.260 4.350 0.000 0.000 0.195 290 E C 0.513 177.187 176.600 0.123 0.000 0.991 290 E CA 0.700 57.194 56.400 0.158 0.000 0.810 290 E CB 0.058 29.839 29.700 0.135 0.000 0.742 290 E HN 0.151 nan 8.360 nan 0.000 0.466 291 V N 0.310 120.310 119.914 0.143 0.000 2.628 291 V HA 0.041 4.161 4.120 0.000 0.000 0.306 291 V C 1.029 177.201 176.094 0.128 0.000 1.045 291 V CA -0.319 62.050 62.300 0.115 0.000 0.905 291 V CB 1.836 33.725 31.823 0.109 0.000 0.997 291 V HN -0.007 nan 8.190 nan 0.000 0.436 292 T N 2.709 117.322 114.554 0.099 0.000 2.929 292 T HA -0.090 4.260 4.350 0.000 0.000 0.271 292 T C 1.334 176.099 174.700 0.109 0.000 1.085 292 T CA 1.824 63.980 62.100 0.094 0.000 1.125 292 T CB -0.294 68.614 68.868 0.066 0.000 0.874 292 T HN 0.871 nan 8.240 nan 0.000 0.494 293 N N 0.578 119.348 118.700 0.116 0.000 2.276 293 N HA 0.054 4.794 4.740 0.000 0.000 0.212 293 N C 0.542 176.154 175.510 0.170 0.000 1.127 293 N CA -0.016 53.107 53.050 0.122 0.000 0.834 293 N CB 0.071 38.612 38.487 0.091 0.000 1.014 293 N HN 0.309 nan 8.380 nan 0.000 0.491 294 Q N -0.232 119.701 119.800 0.223 0.000 2.106 294 Q HA 0.303 4.643 4.340 0.000 0.000 0.273 294 Q C -0.635 175.629 176.000 0.440 0.000 0.853 294 Q CA -0.255 55.758 55.803 0.351 0.000 1.118 294 Q CB 0.828 29.773 28.738 0.345 0.000 1.240 294 Q HN 0.137 nan 8.270 nan 0.000 0.445 295 S N 0.859 116.744 115.700 0.309 0.000 2.608 295 S HA 0.540 5.010 4.470 0.000 0.000 0.261 295 S C -0.254 174.519 174.600 0.289 0.000 1.314 295 S CA -0.197 58.140 58.200 0.228 0.000 0.992 295 S CB 0.348 63.616 63.200 0.114 0.000 0.935 295 S HN 0.364 nan 8.310 nan 0.000 0.564 296 F N -1.255 118.712 119.950 0.029 0.000 2.715 296 F HA 0.791 5.318 4.527 -0.000 0.000 0.318 296 F C -0.732 174.860 175.800 -0.346 0.000 1.141 296 F CA -1.525 56.370 58.000 -0.176 0.000 0.950 296 F CB 1.239 39.905 39.000 -0.556 0.000 1.374 296 F HN 0.559 nan 8.300 nan 0.000 0.477 297 R N 1.664 121.939 120.500 -0.376 0.000 2.750 297 R HA 0.847 5.187 4.340 0.000 0.000 0.281 297 R C -1.551 174.491 176.300 -0.429 0.000 0.972 297 R CA -0.949 54.677 56.100 -0.790 0.000 0.912 297 R CB 2.515 31.841 30.300 -1.623 0.000 1.187 297 R HN 0.956 nan 8.270 nan 0.000 0.464 298 I N -0.591 119.687 120.570 -0.485 0.000 2.378 298 I HA 0.450 4.620 4.170 0.000 0.000 0.291 298 I C -0.899 175.092 176.117 -0.210 0.000 0.992 298 I CA -0.767 60.299 61.300 -0.388 0.000 1.154 298 I CB 2.347 39.857 38.000 -0.816 0.000 1.315 298 I HN 0.476 nan 8.210 nan 0.000 0.448 299 T N 7.806 122.372 114.554 0.020 0.000 2.749 299 T HA 0.559 4.909 4.350 0.000 0.000 0.287 299 T C -0.090 174.739 174.700 0.216 0.000 0.970 299 T CA -0.341 61.797 62.100 0.064 0.000 0.980 299 T CB 1.052 69.945 68.868 0.042 0.000 0.924 299 T HN 0.646 nan 8.240 nan 0.000 0.456 300 I N 2.250 122.929 120.570 0.182 0.000 2.404 300 I HA 0.627 4.797 4.170 0.000 0.000 0.293 300 I C -0.748 175.471 176.117 0.171 0.000 0.992 300 I CA -1.060 60.366 61.300 0.210 0.000 1.149 300 I CB 0.925 39.076 38.000 0.252 0.000 1.315 300 I HN 0.445 nan 8.210 nan 0.000 0.446 301 L N 6.946 128.202 121.223 0.055 0.000 2.439 301 L HA 0.455 4.795 4.340 0.000 0.000 0.259 301 L C -1.217 175.502 176.870 -0.252 0.000 1.129 301 L CA -1.673 53.145 54.840 -0.038 0.000 0.803 301 L CB 0.693 42.682 42.059 -0.116 0.000 1.161 301 L HN 0.506 nan 8.230 nan 0.000 0.462 302 P HA -0.176 nan 4.420 nan 0.000 0.221 302 P C 0.866 177.825 177.300 -0.568 0.000 1.145 302 P CA 1.137 63.682 63.100 -0.926 0.000 0.795 302 P CB 0.295 31.894 31.700 -0.169 0.000 0.775 303 Q N -0.085 119.394 119.800 -0.535 0.000 2.226 303 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 303 Q C 2.429 178.307 176.000 -0.204 0.000 0.975 303 Q CA 1.534 57.000 55.803 -0.561 0.000 0.866 303 Q CB -0.626 27.677 28.738 -0.726 0.000 0.915 303 Q HN 0.457 nan 8.270 nan 0.000 0.440 304 Q N -1.197 118.484 119.800 -0.197 0.000 2.123 304 Q HA -0.076 4.264 4.340 0.000 0.000 0.196 304 Q C 1.036 177.069 176.000 0.056 0.000 0.958 304 Q CA 1.052 56.834 55.803 -0.036 0.000 0.841 304 Q CB 0.148 28.900 28.738 0.023 0.000 0.915 304 Q HN 0.678 nan 8.270 nan 0.000 0.455 305 Y N -1.652 118.680 120.300 0.053 0.000 2.461 305 Y HA 0.392 4.942 4.550 -0.000 0.000 0.277 305 Y C 0.103 176.026 175.900 0.039 0.000 1.182 305 Y CA -0.208 57.896 58.100 0.007 0.000 1.276 305 Y CB -0.011 38.434 38.460 -0.026 0.000 1.087 305 Y HN -0.153 nan 8.280 nan 0.000 0.519 306 L N 2.792 124.071 121.223 0.094 0.000 2.356 306 L HA 0.429 4.769 4.340 0.000 0.000 0.264 306 L C -0.133 176.939 176.870 0.338 0.000 1.029 306 L CA -0.559 54.401 54.840 0.199 0.000 0.897 306 L CB 1.007 43.077 42.059 0.018 0.000 1.256 306 L HN 0.106 nan 8.230 nan 0.000 0.444 307 R N 3.851 124.524 120.500 0.288 0.000 2.340 307 R HA 0.349 4.689 4.340 0.000 0.000 0.300 307 R C -2.420 174.032 176.300 0.253 0.000 1.069 307 R CA -1.373 54.873 56.100 0.242 0.000 0.984 307 R CB 1.032 31.417 30.300 0.143 0.000 1.003 307 R HN 0.161 nan 8.270 nan 0.000 0.459 308 P HA 0.066 nan 4.420 nan 0.000 0.275 308 P C -1.227 176.040 177.300 -0.056 0.000 1.227 308 P CA -0.283 62.777 63.100 -0.067 0.000 0.781 308 P CB 1.189 32.861 31.700 -0.047 0.000 0.906 309 V N -0.902 118.944 119.914 -0.113 0.000 3.232 309 V HA 0.747 4.867 4.120 0.000 0.000 0.303 309 V C -0.347 175.700 176.094 -0.079 0.000 1.311 309 V CA -1.302 60.962 62.300 -0.061 0.000 1.061 309 V CB 1.208 33.020 31.823 -0.017 0.000 1.085 309 V HN 0.556 nan 8.190 nan 0.000 0.447 318 D N 0.310 120.760 120.400 0.082 0.000 2.425 318 D HA 0.494 5.134 4.640 0.000 0.000 0.240 318 D C -0.686 175.622 176.300 0.013 0.000 1.080 318 D CA 0.014 54.042 54.000 0.046 0.000 0.836 318 D CB 0.941 41.887 40.800 0.243 0.000 1.125 318 D HN 0.223 nan 8.370 nan 0.000 0.525 319 C N 2.709 121.856 119.300 -0.255 0.000 2.454 319 C HA 0.728 5.188 4.460 0.000 0.000 0.336 319 C C -0.681 174.051 174.990 -0.430 0.000 1.189 319 C CA -0.728 58.185 59.018 -0.175 0.000 1.877 319 C CB 0.170 27.848 27.740 -0.104 0.000 2.348 319 C HN 0.532 nan 8.230 nan 0.000 0.508 320 Y N -0.418 119.935 120.300 0.089 0.000 2.597 320 Y HA 0.544 5.094 4.550 -0.000 0.000 0.340 320 Y C -0.146 175.877 175.900 0.205 0.000 1.097 320 Y CA -0.986 57.205 58.100 0.152 0.000 1.037 320 Y CB 1.265 39.842 38.460 0.195 0.000 1.305 320 Y HN 0.446 nan 8.280 nan 0.000 0.463 321 K N 1.246 121.853 120.400 0.346 0.000 2.324 321 K HA 0.377 4.697 4.320 0.000 0.000 0.253 321 K C -1.497 175.224 176.600 0.201 0.000 0.932 321 K CA -0.938 55.500 56.287 0.252 0.000 0.799 321 K CB 1.990 34.573 32.500 0.137 0.000 1.154 321 K HN 0.526 nan 8.250 nan 0.000 0.425 322 F N 2.334 122.129 119.950 -0.257 0.000 2.533 322 F HA 0.079 4.606 4.527 0.000 0.000 0.378 322 F C 0.533 176.288 175.800 -0.076 0.000 1.070 322 F CA -0.437 57.365 58.000 -0.330 0.000 1.172 322 F CB 0.382 38.876 39.000 -0.843 0.000 1.085 322 F HN 0.622 nan 8.300 nan 0.000 0.552 323 A N 8.102 130.779 122.820 -0.239 0.000 2.797 323 A HA 0.422 4.742 4.320 0.000 0.000 0.287 323 A C 0.022 177.401 177.584 -0.343 0.000 1.369 323 A CA -0.216 51.708 52.037 -0.190 0.000 0.968 323 A CB -1.103 17.884 19.000 -0.021 0.000 1.069 323 A HN 0.618 nan 8.150 nan 0.000 0.571 324 I N 0.684 120.825 120.570 -0.716 0.000 2.466 324 I HA 0.353 4.523 4.170 0.000 0.000 0.289 324 I C -0.585 175.460 176.117 -0.121 0.000 1.026 324 I CA -0.226 60.782 61.300 -0.487 0.000 1.078 324 I CB 2.353 39.918 38.000 -0.725 0.000 1.249 324 I HN 0.195 nan 8.210 nan 0.000 0.429 325 S N 4.513 120.149 115.700 -0.107 0.000 2.627 325 S HA 0.497 4.967 4.470 0.000 0.000 0.283 325 S C -0.919 173.264 174.600 -0.694 0.000 1.127 325 S CA -1.033 56.955 58.200 -0.354 0.000 0.863 325 S CB 1.930 65.002 63.200 -0.214 0.000 1.121 325 S HN 0.633 nan 8.310 nan 0.000 0.479 326 Q N 0.115 119.200 119.800 -1.192 0.000 2.259 326 Q HA 0.724 5.064 4.340 0.000 0.000 0.246 326 Q C -0.364 175.442 176.000 -0.323 0.000 0.920 326 Q CA -0.578 54.752 55.803 -0.787 0.000 0.895 326 Q CB 1.143 29.428 28.738 -0.755 0.000 1.220 326 Q HN 0.494 nan 8.270 nan 0.000 0.439 327 S N 0.373 115.974 115.700 -0.165 0.000 2.648 327 S HA 0.462 4.932 4.470 0.000 0.000 0.305 327 S C -0.073 174.489 174.600 -0.062 0.000 1.094 327 S CA -0.202 57.936 58.200 -0.103 0.000 0.983 327 S CB 1.564 64.712 63.200 -0.088 0.000 1.101 327 S HN 0.753 nan 8.310 nan 0.000 0.514 328 S N 0.212 115.874 115.700 -0.063 0.000 2.701 328 S HA 0.157 4.627 4.470 0.000 0.000 0.242 328 S C 0.575 175.116 174.600 -0.099 0.000 1.025 328 S CA 0.293 58.465 58.200 -0.047 0.000 1.016 328 S CB -0.060 63.126 63.200 -0.023 0.000 0.977 328 S HN 0.876 nan 8.310 nan 0.000 0.546 329 T N -1.511 112.968 114.554 -0.125 0.000 3.339 329 T HA 0.626 4.976 4.350 0.000 0.000 0.292 329 T C 0.837 175.407 174.700 -0.216 0.000 1.012 329 T CA 0.050 62.050 62.100 -0.167 0.000 0.937 329 T CB 0.086 68.873 68.868 -0.135 0.000 1.164 329 T HN 1.274 nan 8.240 nan 0.000 0.509 330 G N 1.191 109.866 108.800 -0.208 0.000 2.710 330 G HA2 -0.061 3.899 3.960 0.000 0.000 0.668 330 G HA3 -0.061 3.899 3.960 0.000 0.000 0.668 330 G C -0.417 174.420 174.900 -0.106 0.000 1.320 330 G CA -0.675 44.319 45.100 -0.177 0.000 0.860 330 G HN 0.495 nan 8.290 nan 0.000 0.538 331 T N 0.052 114.570 114.554 -0.061 0.000 2.888 331 T HA 0.448 4.798 4.350 0.000 0.000 0.301 331 T C 0.414 175.077 174.700 -0.060 0.000 1.001 331 T CA 0.251 62.332 62.100 -0.032 0.000 1.147 331 T CB 1.235 70.105 68.868 0.003 0.000 0.931 331 T HN 1.120 nan 8.240 nan 0.000 0.541 332 V N 5.376 125.264 119.914 -0.044 0.000 2.349 332 V HA 0.296 4.416 4.120 0.000 0.000 0.284 332 V C -0.016 176.079 176.094 0.003 0.000 1.014 332 V CA -0.625 61.653 62.300 -0.036 0.000 0.826 332 V CB 1.296 33.093 31.823 -0.044 0.000 1.009 332 V HN 0.899 nan 8.190 nan 0.000 0.431 333 M N 4.652 124.269 119.600 0.029 0.000 2.497 333 M HA 0.370 4.850 4.480 0.000 0.000 0.336 333 M C 1.035 177.389 176.300 0.089 0.000 1.378 333 M CA 0.177 55.511 55.300 0.058 0.000 1.375 333 M CB 0.553 33.196 32.600 0.072 0.000 1.337 333 M HN 0.777 nan 8.290 nan 0.000 0.461 334 G N 1.014 109.859 108.800 0.076 0.000 2.489 334 G HA2 0.433 4.393 3.960 0.000 0.000 0.271 334 G HA3 0.433 4.393 3.960 0.000 0.000 0.271 334 G C 0.905 175.875 174.900 0.116 0.000 1.427 334 G CA 0.050 45.203 45.100 0.089 0.000 1.057 334 G HN 0.732 nan 8.290 nan 0.000 0.532 335 A N -1.138 121.755 122.820 0.122 0.000 1.940 335 A HA -0.041 4.279 4.320 0.000 0.000 0.219 335 A C 2.546 180.220 177.584 0.150 0.000 1.176 335 A CA 2.872 54.999 52.037 0.149 0.000 0.631 335 A CB -0.961 18.175 19.000 0.228 0.000 0.814 335 A HN 1.290 nan 8.150 nan 0.000 0.446 336 V N -2.511 117.485 119.914 0.136 0.000 2.913 336 V HA -0.130 3.990 4.120 0.000 0.000 0.260 336 V C 1.950 178.138 176.094 0.155 0.000 1.098 336 V CA 1.453 63.832 62.300 0.131 0.000 1.121 336 V CB -0.813 31.077 31.823 0.112 0.000 0.714 336 V HN 0.422 nan 8.190 nan 0.000 0.487 337 I N -0.369 120.305 120.570 0.174 0.000 2.494 337 I HA 0.047 4.217 4.170 0.000 0.000 0.250 337 I C 2.522 178.856 176.117 0.362 0.000 1.112 337 I CA 1.463 62.905 61.300 0.237 0.000 1.438 337 I CB -0.659 37.440 38.000 0.165 0.000 1.111 337 I HN 0.318 nan 8.210 nan 0.000 0.431 338 M N 0.280 120.046 119.600 0.276 0.000 2.175 338 M HA -0.160 4.320 4.480 0.000 0.000 0.264 338 M C 2.010 178.456 176.300 0.243 0.000 1.063 338 M CA 1.414 56.889 55.300 0.291 0.000 1.119 338 M CB -0.416 32.273 32.600 0.147 0.000 1.377 338 M HN 0.157 nan 8.290 nan 0.000 0.415 339 E N 0.314 120.594 120.200 0.132 0.000 2.136 339 E HA -0.212 4.138 4.350 0.000 0.000 0.202 339 E C 1.987 178.563 176.600 -0.041 0.000 1.019 339 E CA 1.320 57.745 56.400 0.042 0.000 0.819 339 E CB -0.410 29.328 29.700 0.064 0.000 0.739 339 E HN 0.655 nan 8.360 nan 0.000 0.458 340 G N -0.502 108.193 108.800 -0.176 0.000 2.744 340 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 340 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 340 G C 0.181 174.649 174.900 -0.719 0.000 1.143 340 G CA 0.134 44.906 45.100 -0.546 0.000 0.788 340 G HN -0.000 nan 8.290 nan 0.000 0.534 341 F N -2.472 117.533 119.950 0.092 0.000 2.639 341 F HA 0.556 5.083 4.527 -0.000 0.000 0.339 341 F C -0.774 175.081 175.800 0.092 0.000 1.071 341 F CA -2.035 56.027 58.000 0.104 0.000 0.994 341 F CB 1.095 40.197 39.000 0.170 0.000 1.341 341 F HN -0.141 nan 8.300 nan 0.000 0.498 342 Y N 1.861 122.225 120.300 0.107 0.000 2.369 342 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 342 Y C -1.015 174.724 175.900 -0.268 0.000 0.961 342 Y CA -1.792 56.263 58.100 -0.076 0.000 1.186 342 Y CB 0.622 39.026 38.460 -0.092 0.000 1.139 342 Y HN 0.291 nan 8.280 nan 0.000 0.494 343 V N 7.372 127.003 119.914 -0.472 0.000 2.350 343 V HA 0.338 4.458 4.120 0.000 0.000 0.276 343 V C -0.381 175.168 176.094 -0.909 0.000 1.028 343 V CA -0.954 60.826 62.300 -0.866 0.000 0.860 343 V CB 1.135 32.484 31.823 -0.790 0.000 0.990 343 V HN 0.518 nan 8.190 nan 0.000 0.453 344 V N 5.810 125.116 119.914 -1.013 0.000 2.350 344 V HA 0.392 4.512 4.120 0.000 0.000 0.276 344 V C -0.320 175.295 176.094 -0.797 0.000 1.028 344 V CA -0.264 61.570 62.300 -0.777 0.000 0.860 344 V CB 0.994 32.452 31.823 -0.609 0.000 0.990 344 V HN 0.712 nan 8.190 nan 0.000 0.453 345 F N 2.944 122.412 119.950 -0.804 0.000 2.425 345 F HA 0.269 4.796 4.527 0.000 0.000 0.354 345 F C 0.901 176.340 175.800 -0.602 0.000 1.162 345 F CA -0.416 57.038 58.000 -0.909 0.000 1.250 345 F CB 0.458 38.392 39.000 -1.777 0.000 1.579 345 F HN 0.436 nan 8.300 nan 0.000 0.589 346 D N 2.966 123.251 120.400 -0.191 0.000 2.608 346 D HA 0.072 4.712 4.640 0.000 0.000 0.224 346 D C 1.495 177.821 176.300 0.043 0.000 1.123 346 D CA 0.148 54.113 54.000 -0.058 0.000 1.030 346 D CB 0.164 40.949 40.800 -0.024 0.000 1.093 346 D HN 0.443 nan 8.370 nan 0.000 0.497 347 R N 1.219 121.778 120.500 0.097 0.000 2.091 347 R HA -0.160 4.180 4.340 0.000 0.000 0.238 347 R C 2.163 178.578 176.300 0.192 0.000 1.136 347 R CA 1.588 57.840 56.100 0.253 0.000 0.959 347 R CB -0.108 30.385 30.300 0.322 0.000 0.856 347 R HN 0.339 nan 8.270 nan 0.000 0.437 348 A N 1.131 124.033 122.820 0.137 0.000 1.940 348 A HA -0.172 4.148 4.320 0.000 0.000 0.219 348 A C 1.723 179.341 177.584 0.056 0.000 1.176 348 A CA 1.415 53.511 52.037 0.098 0.000 0.631 348 A CB -0.228 18.817 19.000 0.076 0.000 0.814 348 A HN 0.252 nan 8.150 nan 0.000 0.446 349 R N -1.479 119.037 120.500 0.026 0.000 2.507 349 R HA 0.203 4.543 4.340 0.000 0.000 0.298 349 R C -0.197 176.113 176.300 0.016 0.000 0.999 349 R CA 0.071 56.164 56.100 -0.011 0.000 1.082 349 R CB 0.100 30.346 30.300 -0.090 0.000 1.246 349 R HN 0.469 nan 8.270 nan 0.000 0.553 350 K N 2.292 122.734 120.400 0.070 0.000 4.418 350 K HA -0.249 4.071 4.320 0.000 0.000 0.285 350 K C -1.160 175.501 176.600 0.102 0.000 0.874 350 K CA 0.869 57.218 56.287 0.102 0.000 0.844 350 K CB -0.564 31.973 32.500 0.062 0.000 1.691 350 K HN 0.523 nan 8.250 nan 0.000 0.433 351 R N 0.819 121.389 120.500 0.116 0.000 2.765 351 R HA 0.529 4.869 4.340 0.000 0.000 0.277 351 R C -1.151 175.215 176.300 0.109 0.000 1.028 351 R CA -1.167 55.014 56.100 0.135 0.000 0.860 351 R CB 0.910 31.280 30.300 0.115 0.000 1.270 351 R HN 0.085 nan 8.270 nan 0.000 0.484 352 I N 0.889 121.524 120.570 0.108 0.000 2.465 352 I HA 0.533 4.703 4.170 0.000 0.000 0.291 352 I C 0.042 176.081 176.117 -0.130 0.000 1.014 352 I CA -0.997 60.213 61.300 -0.150 0.000 1.093 352 I CB 2.379 40.193 38.000 -0.311 0.000 1.267 352 I HN 0.856 nan 8.210 nan 0.000 0.431 353 G N 4.904 113.390 108.800 -0.524 0.000 2.400 353 G HA2 0.732 4.692 3.960 0.000 0.000 0.333 353 G HA3 0.732 4.692 3.960 0.000 0.000 0.333 353 G C -1.385 173.016 174.900 -0.832 0.000 1.143 353 G CA -0.229 44.340 45.100 -0.886 0.000 0.914 353 G HN 0.317 nan 8.290 nan 0.000 0.480 354 F N 0.321 119.903 119.950 -0.613 0.000 2.551 354 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 354 F C 0.396 175.996 175.800 -0.334 0.000 1.089 354 F CA -0.471 57.273 58.000 -0.425 0.000 0.915 354 F CB 2.838 41.628 39.000 -0.351 0.000 1.186 354 F HN 0.734 nan 8.300 nan 0.000 0.456 355 A N 1.279 124.118 122.820 0.031 0.000 2.604 355 A HA 0.682 5.002 4.320 0.000 0.000 0.295 355 A C -1.643 176.144 177.584 0.337 0.000 1.067 355 A CA -0.791 51.314 52.037 0.113 0.000 0.683 355 A CB 0.987 19.900 19.000 -0.144 0.000 1.281 355 A HN 0.448 nan 8.150 nan 0.000 0.407 356 V N 1.776 121.875 119.914 0.308 0.000 2.529 356 V HA 0.277 4.397 4.120 0.000 0.000 0.292 356 V C 1.221 177.399 176.094 0.140 0.000 1.028 356 V CA 0.471 62.888 62.300 0.196 0.000 1.074 356 V CB 1.150 32.994 31.823 0.035 0.000 0.958 356 V HN 0.946 nan 8.190 nan 0.000 0.481 357 S N 3.989 119.731 115.700 0.069 0.000 2.580 357 S HA 0.416 4.886 4.470 0.000 0.000 0.274 357 S C 1.364 175.991 174.600 0.044 0.000 1.329 357 S CA -0.054 58.189 58.200 0.071 0.000 1.036 357 S CB 1.390 64.614 63.200 0.040 0.000 0.919 357 S HN 0.959 nan 8.310 nan 0.000 0.515 358 A N 2.530 125.360 122.820 0.017 0.000 1.972 358 A HA -0.089 4.231 4.320 0.000 0.000 0.219 358 A C 1.987 179.632 177.584 0.101 0.000 1.169 358 A CA 1.557 53.612 52.037 0.030 0.000 0.635 358 A CB -1.307 17.667 19.000 -0.043 0.000 0.810 358 A HN 1.259 nan 8.150 nan 0.000 0.446 359 C N 0.773 120.091 119.300 0.030 0.000 2.305 359 C HA 0.371 4.831 4.460 0.000 0.000 0.361 359 C C 0.974 175.923 174.990 -0.068 0.000 1.312 359 C CA -0.746 58.256 59.018 -0.027 0.000 1.705 359 C CB -2.632 25.088 27.740 -0.033 0.000 1.882 359 C HN 0.632 nan 8.230 nan 0.000 0.587 360 H N -0.586 118.390 119.070 -0.158 0.000 2.822 360 H HA 0.458 5.014 4.556 0.000 0.000 0.373 360 H C -0.572 174.665 175.328 -0.152 0.000 1.223 360 H CA -0.084 55.835 56.048 -0.214 0.000 1.436 360 H CB 0.542 30.129 29.762 -0.292 0.000 1.439 360 H HN 0.246 nan 8.280 nan 0.000 0.618 361 V N 3.357 123.157 119.914 -0.190 0.000 2.667 361 V HA 0.325 4.445 4.120 0.000 0.000 0.308 361 V C -0.604 175.505 176.094 0.025 0.000 1.048 361 V CA -0.401 61.822 62.300 -0.128 0.000 0.928 361 V CB 1.387 33.125 31.823 -0.142 0.000 1.004 361 V HN 1.149 nan 8.190 nan 0.000 0.444 362 H N 1.984 120.917 119.070 -0.228 0.000 3.163 362 H HA 0.332 4.888 4.556 0.000 0.000 0.322 362 H C -1.515 173.713 175.328 -0.166 0.000 1.047 362 H CA -1.705 54.254 56.048 -0.149 0.000 1.418 362 H CB 0.540 30.300 29.762 -0.003 0.000 2.016 362 H HN 0.697 nan 8.280 nan 0.000 0.454 363 D N 1.320 121.613 120.400 -0.179 0.000 2.345 363 D HA 0.157 4.797 4.640 0.000 0.000 0.247 363 D C 0.423 176.612 176.300 -0.186 0.000 1.108 363 D CA -0.558 53.335 54.000 -0.178 0.000 0.894 363 D CB 1.292 42.062 40.800 -0.049 0.000 1.203 363 D HN 0.446 nan 8.370 nan 0.000 0.430 364 E N 1.168 121.138 120.200 -0.382 0.000 2.975 364 E HA 0.127 4.477 4.350 0.000 0.000 0.301 364 E C -1.072 175.037 176.600 -0.818 0.000 1.554 364 E CA 0.196 56.279 56.400 -0.527 0.000 1.716 364 E CB -0.823 28.546 29.700 -0.552 0.000 1.365 364 E HN 0.633 nan 8.360 nan 0.000 0.469 365 F N -1.431 118.514 119.950 -0.008 0.000 2.360 365 F HA 0.325 4.852 4.527 -0.000 0.000 0.295 365 F C 0.939 176.753 175.800 0.024 0.000 0.844 365 F CA -0.516 57.491 58.000 0.012 0.000 1.072 365 F CB 0.438 39.446 39.000 0.014 0.000 1.005 365 F HN -0.199 nan 8.300 nan 0.000 0.727 366 R N -0.070 120.552 120.500 0.204 0.000 2.832 366 R HA 0.663 5.003 4.340 0.000 0.000 0.271 366 R C -1.014 175.345 176.300 0.098 0.000 0.996 366 R CA -0.520 55.658 56.100 0.130 0.000 0.977 366 R CB 2.148 32.518 30.300 0.116 0.000 1.168 366 R HN -0.170 nan 8.270 nan 0.000 0.482 367 T N 0.344 114.947 114.554 0.082 0.000 2.991 367 T HA 0.489 4.839 4.350 0.000 0.000 0.303 367 T C -0.933 173.792 174.700 0.041 0.000 1.015 367 T CA -0.471 61.672 62.100 0.072 0.000 1.007 367 T CB 1.232 70.138 68.868 0.062 0.000 1.034 367 T HN 0.690 nan 8.240 nan 0.000 0.446 368 A N 3.183 126.012 122.820 0.015 0.000 2.540 368 A HA 0.658 4.978 4.320 0.000 0.000 0.239 368 A C 0.624 178.235 177.584 0.044 0.000 1.061 368 A CA 0.367 52.407 52.037 0.005 0.000 0.758 368 A CB -0.349 18.562 19.000 -0.148 0.000 0.991 368 A HN 1.362 nan 8.150 nan 0.000 0.502 369 A N 1.488 124.402 122.820 0.156 0.000 2.569 369 A HA 0.721 5.041 4.320 0.000 0.000 0.290 369 A C -1.084 176.634 177.584 0.222 0.000 1.136 369 A CA -0.459 51.673 52.037 0.158 0.000 0.710 369 A CB 1.475 20.517 19.000 0.070 0.000 1.303 369 A HN 1.349 nan 8.150 nan 0.000 0.413 370 V N 1.634 121.626 119.914 0.129 0.000 2.385 370 V HA 0.390 4.510 4.120 0.000 0.000 0.277 370 V C -0.666 175.352 176.094 -0.128 0.000 1.012 370 V CA -0.185 62.118 62.300 0.005 0.000 0.832 370 V CB 0.813 32.684 31.823 0.081 0.000 1.028 370 V HN 0.890 nan 8.190 nan 0.000 0.436 371 E N 2.440 122.520 120.200 -0.200 0.000 2.199 371 E HA 0.820 5.170 4.350 0.000 0.000 0.269 371 E C 0.130 176.467 176.600 -0.439 0.000 0.899 371 E CA -0.500 55.760 56.400 -0.234 0.000 0.772 371 E CB 2.718 32.411 29.700 -0.011 0.000 1.155 371 E HN 0.771 nan 8.360 nan 0.000 0.408 372 G N 2.105 110.431 108.800 -0.790 0.000 2.682 372 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 372 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 372 G C -2.808 171.801 174.900 -0.485 0.000 1.425 372 G CA -0.955 43.523 45.100 -1.037 0.000 0.807 372 G HN 0.379 nan 8.290 nan 0.000 0.482 373 P HA 0.737 nan 4.420 nan 0.000 0.285 373 P C -1.665 175.401 177.300 -0.391 0.000 1.269 373 P CA -0.545 62.467 63.100 -0.148 0.000 0.844 373 P CB 1.722 33.530 31.700 0.181 0.000 1.094 374 F N -0.549 119.426 119.950 0.041 0.000 2.569 374 F HA 0.271 4.799 4.527 0.000 0.000 0.312 374 F C 0.108 175.942 175.800 0.057 0.000 1.109 374 F CA -0.944 57.088 58.000 0.054 0.000 0.919 374 F CB 2.242 41.301 39.000 0.098 0.000 1.211 374 F HN 0.062 nan 8.300 nan 0.000 0.446 375 V N 0.493 120.539 119.914 0.220 0.000 2.432 375 V HA 0.870 4.990 4.120 0.000 0.000 0.275 375 V C -0.177 175.979 176.094 0.104 0.000 1.043 375 V CA -0.221 62.159 62.300 0.133 0.000 0.925 375 V CB 0.597 32.472 31.823 0.088 0.000 0.985 375 V HN 0.901 nan 8.190 nan 0.000 0.466 376 T N 2.034 116.630 114.554 0.070 0.000 2.654 376 T HA 0.683 5.033 4.350 0.000 0.000 0.289 376 T C -0.230 174.480 174.700 0.017 0.000 1.062 376 T CA -1.034 61.077 62.100 0.018 0.000 1.041 376 T CB 1.163 70.027 68.868 -0.005 0.000 1.417 376 T HN 0.563 nan 8.240 nan 0.000 0.510 377 L N 1.639 122.862 121.223 0.001 0.000 2.472 377 L HA 0.459 4.799 4.340 0.000 0.000 0.260 377 L C 0.496 177.380 176.870 0.023 0.000 1.209 377 L CA -0.590 54.257 54.840 0.011 0.000 0.817 377 L CB 0.118 42.181 42.059 0.006 0.000 1.106 377 L HN 0.898 nan 8.230 nan 0.000 0.479 378 D N -0.536 119.880 120.400 0.027 0.000 2.549 378 D HA 0.205 4.845 4.640 0.000 0.000 0.270 378 D C 0.872 177.195 176.300 0.037 0.000 1.181 378 D CA -0.709 53.312 54.000 0.034 0.000 1.070 378 D CB 0.667 41.486 40.800 0.033 0.000 1.154 378 D HN 0.500 nan 8.370 nan 0.000 0.602 379 M N -0.517 119.109 119.600 0.042 0.000 2.065 379 M HA -0.208 4.272 4.480 0.000 0.000 0.259 379 M C 1.425 177.750 176.300 0.042 0.000 1.069 379 M CA 1.793 57.122 55.300 0.048 0.000 1.110 379 M CB -0.166 32.463 32.600 0.048 0.000 1.328 379 M HN 0.387 nan 8.290 nan 0.000 0.405 380 E N 0.843 121.061 120.200 0.030 0.000 2.130 380 E HA -0.217 4.133 4.350 0.000 0.000 0.196 380 E C 1.603 178.217 176.600 0.023 0.000 0.998 380 E CA 1.706 58.118 56.400 0.021 0.000 0.806 380 E CB -0.506 29.201 29.700 0.013 0.000 0.738 380 E HN 0.608 nan 8.360 nan 0.000 0.459 381 D N -0.961 119.454 120.400 0.025 0.000 2.123 381 D HA -0.053 4.587 4.640 0.000 0.000 0.200 381 D C 1.489 177.808 176.300 0.031 0.000 0.976 381 D CA 1.126 55.138 54.000 0.021 0.000 0.831 381 D CB -0.046 40.763 40.800 0.015 0.000 0.974 381 D HN 0.282 nan 8.370 nan 0.000 0.469 382 C N 0.534 119.863 119.300 0.048 0.000 2.865 382 C HA 0.354 4.814 4.460 0.000 0.000 0.280 382 C C 1.473 176.527 174.990 0.106 0.000 1.255 382 C CA -0.708 58.352 59.018 0.070 0.000 1.705 382 C CB -0.332 27.456 27.740 0.080 0.000 2.080 382 C HN 0.140 nan 8.230 nan 0.000 0.591 383 G N -0.126 108.733 108.800 0.099 0.000 2.406 383 G HA2 0.382 4.342 3.960 0.000 0.000 0.251 383 G HA3 0.382 4.342 3.960 0.000 0.000 0.251 383 G C -0.970 174.030 174.900 0.167 0.000 1.271 383 G CA 0.204 45.382 45.100 0.129 0.000 0.859 383 G HN 0.393 nan 8.290 nan 0.000 0.540 384 Y N 2.489 122.842 120.300 0.087 0.000 2.320 384 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 384 Y C 0.039 175.985 175.900 0.077 0.000 1.190 384 Y CA -1.053 57.105 58.100 0.098 0.000 1.215 384 Y CB 1.156 39.697 38.460 0.135 0.000 1.221 384 Y HN 0.433 nan 8.280 nan 0.000 0.486 385 N N 5.662 123.936 118.700 -0.710 0.000 2.292 385 N HA 0.681 5.421 4.740 0.000 0.000 0.303 385 N C -1.282 173.880 175.510 -0.580 0.000 1.140 385 N CA -0.326 52.438 53.050 -0.477 0.000 0.788 385 N CB 2.225 40.555 38.487 -0.261 0.000 1.361 385 N HN 0.857 nan 8.380 nan 0.000 0.489 386 I N 0.000 120.407 120.570 -0.272 0.000 2.984 386 I HA 0.000 4.170 4.170 0.000 0.000 0.288 386 I CA 0.000 61.205 61.300 -0.158 0.000 1.566 386 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494