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 1hxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAKGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV KRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.711 177.584 0.211 0.000 1.274 1 A CA 0.000 52.183 52.037 0.244 0.000 0.836 1 A CB 0.000 19.195 19.000 0.324 0.000 0.831 2 E N 2.355 122.646 120.200 0.152 0.000 1.932 2 E HA 0.331 4.681 4.350 0.000 0.000 0.275 2 E C 0.634 177.319 176.600 0.142 0.000 1.159 2 E CA -0.107 56.376 56.400 0.138 0.000 0.905 2 E CB -0.007 29.749 29.700 0.093 0.000 1.059 2 E HN 0.641 nan 8.360 nan 0.000 0.400 3 I N 2.119 122.797 120.570 0.180 0.000 3.883 3 I HA 0.278 4.449 4.170 0.000 0.000 0.326 3 I C -0.548 175.702 176.117 0.222 0.000 1.283 3 I CA -0.345 61.061 61.300 0.176 0.000 1.161 3 I CB 0.183 38.295 38.000 0.187 0.000 1.012 3 I HN 0.315 nan 8.210 nan 0.000 0.421 4 Y N 1.602 121.938 120.300 0.060 0.000 2.399 4 Y HA 0.505 5.055 4.550 0.000 0.000 0.327 4 Y C -1.502 174.422 175.900 0.039 0.000 1.111 4 Y CA -1.013 57.112 58.100 0.041 0.000 1.047 4 Y CB 1.351 39.829 38.460 0.030 0.000 1.259 4 Y HN 0.045 nan 8.280 nan 0.000 0.434 5 N N 5.082 123.459 118.700 -0.539 0.000 2.722 5 N HA 0.188 4.928 4.740 0.000 0.000 0.242 5 N C -2.034 173.244 175.510 -0.387 0.000 1.398 5 N CA -0.416 52.467 53.050 -0.279 0.000 0.755 5 N CB 0.740 39.157 38.487 -0.117 0.000 1.268 5 N HN 0.718 nan 8.380 nan 0.000 0.522 6 K N 1.153 121.297 120.400 -0.427 0.000 2.482 6 K HA 0.430 4.750 4.320 0.000 0.000 0.251 6 K C -0.996 175.616 176.600 0.019 0.000 0.936 6 K CA -0.283 55.873 56.287 -0.218 0.000 0.791 6 K CB 0.870 33.149 32.500 -0.368 0.000 1.213 6 K HN 0.046 nan 8.250 nan 0.000 0.428 7 D N 3.333 123.741 120.400 0.013 0.000 2.699 7 D HA -0.169 4.471 4.640 0.000 0.000 0.239 7 D C 0.740 177.074 176.300 0.057 0.000 1.136 7 D CA 2.178 56.203 54.000 0.041 0.000 0.668 7 D CB -1.168 39.670 40.800 0.062 0.000 1.060 7 D HN 1.087 nan 8.370 nan 0.000 0.429 8 G N -0.811 108.020 108.800 0.051 0.000 2.336 8 G HA2 -0.360 3.600 3.960 0.000 0.000 0.233 8 G HA3 -0.360 3.600 3.960 0.000 0.000 0.233 8 G C 0.296 175.249 174.900 0.087 0.000 1.053 8 G CA 0.214 45.352 45.100 0.063 0.000 0.625 8 G HN 0.567 nan 8.290 nan 0.000 0.511 9 N N 1.594 120.369 118.700 0.125 0.000 2.455 9 N HA 0.553 5.294 4.740 0.000 0.000 0.280 9 N C -0.304 175.327 175.510 0.201 0.000 1.055 9 N CA -0.273 52.878 53.050 0.169 0.000 0.961 9 N CB 0.655 39.265 38.487 0.205 0.000 1.121 9 N HN 0.632 nan 8.380 nan 0.000 0.476 10 K N 1.162 121.668 120.400 0.177 0.000 2.376 10 K HA 0.572 4.892 4.320 0.000 0.000 0.257 10 K C -1.212 175.511 176.600 0.204 0.000 0.939 10 K CA -0.913 55.480 56.287 0.177 0.000 0.809 10 K CB 1.594 34.158 32.500 0.107 0.000 1.121 10 K HN 0.047 nan 8.250 nan 0.000 0.425 11 V N 1.826 121.891 119.914 0.252 0.000 2.581 11 V HA 0.293 4.413 4.120 0.000 0.000 0.303 11 V C -0.680 175.542 176.094 0.213 0.000 1.041 11 V CA -0.638 61.782 62.300 0.200 0.000 0.907 11 V CB 1.721 33.618 31.823 0.123 0.000 0.994 11 V HN 0.860 nan 8.190 nan 0.000 0.442 12 D N 3.437 123.981 120.400 0.240 0.000 2.492 12 D HA 0.414 5.054 4.640 0.000 0.000 0.248 12 D C -1.353 175.149 176.300 0.336 0.000 1.101 12 D CA -0.391 53.762 54.000 0.255 0.000 0.840 12 D CB 2.091 43.020 40.800 0.215 0.000 1.209 12 D HN 0.402 nan 8.370 nan 0.000 0.524 13 L N 6.330 127.736 121.223 0.304 0.000 2.280 13 L HA 0.443 4.783 4.340 0.000 0.000 0.287 13 L C -1.409 175.591 176.870 0.216 0.000 1.023 13 L CA -0.527 54.482 54.840 0.282 0.000 0.819 13 L CB 0.656 42.890 42.059 0.291 0.000 1.212 13 L HN 0.324 nan 8.230 nan 0.000 0.420 14 Y N 2.914 123.157 120.300 -0.096 0.000 2.576 14 Y HA 1.022 5.572 4.550 0.000 0.000 0.346 14 Y C -0.150 175.376 175.900 -0.623 0.000 1.018 14 Y CA -0.759 57.039 58.100 -0.504 0.000 1.050 14 Y CB 1.797 40.098 38.460 -0.266 0.000 1.280 14 Y HN 0.744 nan 8.280 nan 0.000 0.474 15 G N 1.263 109.557 108.800 -0.843 0.000 2.466 15 G HA2 0.517 4.477 3.960 0.000 0.000 0.291 15 G HA3 0.517 4.477 3.960 0.000 0.000 0.291 15 G C -2.331 172.473 174.900 -0.161 0.000 1.460 15 G CA -1.186 43.672 45.100 -0.403 0.000 0.791 15 G HN 1.021 nan 8.290 nan 0.000 0.505 16 K N -1.447 119.005 120.400 0.087 0.000 2.509 16 K HA 0.860 5.181 4.320 0.000 0.000 0.266 16 K C -1.095 175.613 176.600 0.179 0.000 0.987 16 K CA -0.891 55.494 56.287 0.164 0.000 0.868 16 K CB 2.496 35.047 32.500 0.086 0.000 1.421 16 K HN 1.468 nan 8.250 nan 0.000 0.444 17 A N 1.882 124.811 122.820 0.182 0.000 2.410 17 A HA 0.427 4.747 4.320 0.000 0.000 0.289 17 A C -1.337 176.250 177.584 0.005 0.000 1.200 17 A CA -0.715 51.374 52.037 0.087 0.000 0.751 17 A CB 0.897 19.961 19.000 0.107 0.000 1.161 17 A HN 0.690 nan 8.150 nan 0.000 0.459 18 K N 2.955 123.263 120.400 -0.153 0.000 2.449 18 K HA 0.513 4.833 4.320 0.000 0.000 0.257 18 K C 0.219 176.696 176.600 -0.204 0.000 0.989 18 K CA -0.292 55.856 56.287 -0.231 0.000 0.916 18 K CB 1.028 33.234 32.500 -0.490 0.000 1.136 18 K HN 0.768 nan 8.250 nan 0.000 0.439 19 G N 4.004 112.738 108.800 -0.110 0.000 2.358 19 G HA2 0.426 4.386 3.960 0.000 0.000 0.273 19 G HA3 0.426 4.386 3.960 0.000 0.000 0.273 19 G C -1.320 173.528 174.900 -0.087 0.000 1.215 19 G CA -0.308 44.748 45.100 -0.074 0.000 0.910 19 G HN 0.511 nan 8.290 nan 0.000 0.467 20 L N 1.800 122.989 121.223 -0.058 0.000 2.466 20 L HA 0.776 5.116 4.340 0.000 0.000 0.258 20 L C -1.239 175.614 176.870 -0.029 0.000 0.973 20 L CA -0.949 53.868 54.840 -0.038 0.000 0.826 20 L CB 2.524 44.574 42.059 -0.015 0.000 1.372 20 L HN 0.698 nan 8.230 nan 0.000 0.409 21 H N 2.286 121.286 119.070 -0.117 0.000 3.029 21 H HA 0.655 5.211 4.556 0.000 0.000 0.358 21 H C -1.862 173.360 175.328 -0.177 0.000 1.129 21 H CA -0.344 55.559 56.048 -0.241 0.000 1.230 21 H CB 1.261 30.845 29.762 -0.296 0.000 1.827 21 H HN 0.470 nan 8.280 nan 0.000 0.530 22 Y N 4.103 124.092 120.300 -0.518 0.000 2.377 22 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 22 Y C -0.851 174.827 175.900 -0.371 0.000 1.011 22 Y CA -1.442 56.514 58.100 -0.240 0.000 1.093 22 Y CB 0.760 39.206 38.460 -0.024 0.000 1.201 22 Y HN 0.488 nan 8.280 nan 0.000 0.455 23 F N 1.590 121.752 119.950 0.353 0.000 2.332 23 F HA 0.538 5.066 4.527 0.000 0.000 0.368 23 F C 0.471 176.386 175.800 0.191 0.000 1.110 23 F CA -0.304 57.847 58.000 0.252 0.000 1.087 23 F CB 1.158 40.282 39.000 0.206 0.000 1.235 23 F HN 0.254 nan 8.300 nan 0.000 0.470 24 S N 2.252 118.125 115.700 0.289 0.000 2.726 24 S HA 0.581 5.052 4.470 0.000 0.000 0.308 24 S C -0.315 174.391 174.600 0.176 0.000 1.115 24 S CA -1.088 57.234 58.200 0.204 0.000 0.965 24 S CB 1.978 65.267 63.200 0.148 0.000 1.145 24 S HN 0.417 nan 8.310 nan 0.000 0.532 25 K N 0.042 120.524 120.400 0.136 0.000 2.210 25 K HA 0.649 4.969 4.320 0.000 0.000 0.236 25 K C 0.806 177.459 176.600 0.088 0.000 1.016 25 K CA -0.074 56.279 56.287 0.111 0.000 0.913 25 K CB 1.017 33.572 32.500 0.092 0.000 1.141 25 K HN 0.874 nan 8.250 nan 0.000 0.462 26 G N 1.301 110.146 108.800 0.076 0.000 2.556 26 G HA2 -0.367 3.593 3.960 0.000 0.000 0.283 26 G HA3 -0.367 3.593 3.960 0.000 0.000 0.283 26 G C 0.335 175.270 174.900 0.058 0.000 1.177 26 G CA 0.656 45.792 45.100 0.061 0.000 0.978 26 G HN 0.720 nan 8.290 nan 0.000 0.554 27 N N 1.474 120.203 118.700 0.047 0.000 2.268 27 N HA 0.411 5.152 4.740 0.000 0.000 0.204 27 N C 1.767 177.299 175.510 0.036 0.000 1.124 27 N CA 1.748 54.821 53.050 0.038 0.000 0.838 27 N CB -0.034 38.470 38.487 0.028 0.000 0.994 27 N HN 1.844 nan 8.380 nan 0.000 0.489 28 G N 0.559 109.388 108.800 0.048 0.000 2.458 28 G HA2 -0.405 3.555 3.960 0.000 0.000 0.237 28 G HA3 -0.405 3.555 3.960 0.000 0.000 0.237 28 G C 1.009 175.928 174.900 0.032 0.000 1.113 28 G CA 0.589 45.718 45.100 0.050 0.000 0.655 28 G HN 0.481 nan 8.290 nan 0.000 0.513 29 E N 0.244 120.454 120.200 0.018 0.000 2.130 29 E HA -0.166 4.184 4.350 0.000 0.000 0.196 29 E C 1.829 178.429 176.600 -0.001 0.000 0.998 29 E CA 1.342 57.743 56.400 0.001 0.000 0.806 29 E CB -0.123 29.576 29.700 -0.003 0.000 0.738 29 E HN 0.559 nan 8.360 nan 0.000 0.459 30 N N 0.323 119.033 118.700 0.017 0.000 2.295 30 N HA -0.024 4.716 4.740 0.000 0.000 0.221 30 N C -1.031 174.499 175.510 0.033 0.000 1.129 30 N CA -0.183 52.880 53.050 0.021 0.000 0.836 30 N CB 0.504 39.010 38.487 0.032 0.000 1.040 30 N HN 0.014 nan 8.380 nan 0.000 0.494 31 S N -1.684 114.037 115.700 0.034 0.000 2.578 31 S HA 0.194 4.664 4.470 0.000 0.000 0.301 31 S C 0.731 175.350 174.600 0.030 0.000 1.091 31 S CA -0.813 57.415 58.200 0.047 0.000 1.032 31 S CB 1.098 64.335 63.200 0.061 0.000 1.064 31 S HN 0.233 nan 8.310 nan 0.000 0.508 32 Y N 2.864 123.092 120.300 -0.121 0.000 2.070 32 Y HA 0.140 4.690 4.550 0.000 0.000 0.279 32 Y C 2.074 177.847 175.900 -0.212 0.000 1.134 32 Y CA 2.298 60.273 58.100 -0.208 0.000 1.113 32 Y CB -0.927 37.304 38.460 -0.382 0.000 0.981 32 Y HN 0.798 nan 8.280 nan 0.000 0.487 33 G N -1.021 107.595 108.800 -0.307 0.000 3.020 33 G HA2 0.420 4.380 3.960 0.000 0.000 0.217 33 G HA3 0.420 4.380 3.960 0.000 0.000 0.217 33 G C 0.503 175.454 174.900 0.085 0.000 1.144 33 G CA 0.405 45.323 45.100 -0.304 0.000 0.760 33 G HN 0.966 nan 8.290 nan 0.000 0.548 34 G N -0.229 108.624 108.800 0.088 0.000 2.582 34 G HA2 0.039 3.999 3.960 0.000 0.000 0.222 34 G HA3 0.039 3.999 3.960 0.000 0.000 0.222 34 G C -0.863 174.161 174.900 0.206 0.000 1.311 34 G CA -0.138 45.048 45.100 0.143 0.000 0.915 34 G HN 1.043 nan 8.290 nan 0.000 0.528 35 N N -0.224 118.541 118.700 0.108 0.000 2.455 35 N HA 0.744 5.484 4.740 0.000 0.000 0.285 35 N C 0.118 175.554 175.510 -0.123 0.000 1.080 35 N CA 1.503 54.581 53.050 0.048 0.000 0.932 35 N CB 1.586 40.117 38.487 0.074 0.000 1.610 35 N HN 2.530 nan 8.380 nan 0.000 0.493 36 G N 1.788 110.363 108.800 -0.374 0.000 2.298 36 G HA2 0.003 3.964 3.960 0.000 0.000 0.309 36 G HA3 0.003 3.964 3.960 0.000 0.000 0.309 36 G C -1.694 172.657 174.900 -0.915 0.000 1.279 36 G CA -0.724 44.023 45.100 -0.588 0.000 1.042 36 G HN 0.736 nan 8.290 nan 0.000 0.480 37 D N 0.194 120.262 120.400 -0.552 0.000 2.390 37 D HA 0.560 5.200 4.640 0.000 0.000 0.249 37 D C 1.109 177.221 176.300 -0.312 0.000 1.144 37 D CA 0.152 53.947 54.000 -0.341 0.000 0.880 37 D CB 0.469 41.205 40.800 -0.107 0.000 1.182 37 D HN 0.305 nan 8.370 nan 0.000 0.451 38 M N 2.291 121.716 119.600 -0.290 0.000 2.848 38 M HA 0.084 4.564 4.480 0.000 0.000 0.420 38 M C -0.231 176.059 176.300 -0.017 0.000 1.304 38 M CA -0.343 54.806 55.300 -0.251 0.000 0.844 38 M CB -0.132 32.126 32.600 -0.570 0.000 1.451 38 M HN 0.222 nan 8.290 nan 0.000 0.511 39 T N 2.511 117.063 114.554 -0.003 0.000 2.946 39 T HA 0.234 4.584 4.350 0.000 0.000 0.311 39 T C -0.415 174.390 174.700 0.175 0.000 1.063 39 T CA 0.787 62.907 62.100 0.033 0.000 1.139 39 T CB 0.123 68.993 68.868 0.004 0.000 0.994 39 T HN 0.406 nan 8.240 nan 0.000 0.547 40 Y N -0.864 119.449 120.300 0.023 0.000 2.670 40 Y HA 0.776 5.326 4.550 0.000 0.000 0.334 40 Y C -0.720 175.238 175.900 0.097 0.000 1.185 40 Y CA -1.838 56.296 58.100 0.058 0.000 1.053 40 Y CB 0.783 39.264 38.460 0.036 0.000 1.298 40 Y HN 0.739 nan 8.280 nan 0.000 0.459 41 A N 1.588 124.600 122.820 0.321 0.000 2.435 41 A HA 0.989 5.309 4.320 0.000 0.000 0.296 41 A C -1.076 176.741 177.584 0.388 0.000 1.147 41 A CA -1.173 51.019 52.037 0.258 0.000 0.775 41 A CB 1.864 20.988 19.000 0.206 0.000 1.340 41 A HN 0.672 nan 8.150 nan 0.000 0.427 42 R N -0.808 119.869 120.500 0.296 0.000 2.771 42 R HA 0.757 5.097 4.340 0.000 0.000 0.274 42 R C -2.143 174.242 176.300 0.143 0.000 0.987 42 R CA -0.708 55.525 56.100 0.220 0.000 0.908 42 R CB 1.763 32.150 30.300 0.146 0.000 1.213 42 R HN 0.748 nan 8.270 nan 0.000 0.468 43 L N -0.313 120.912 121.223 0.005 0.000 2.565 43 L HA 0.727 5.067 4.340 0.000 0.000 0.261 43 L C -1.085 175.466 176.870 -0.532 0.000 0.932 43 L CA -0.012 54.749 54.840 -0.131 0.000 0.878 43 L CB 2.332 44.506 42.059 0.192 0.000 1.333 43 L HN 0.776 nan 8.230 nan 0.000 0.409 44 G N 2.471 110.722 108.800 -0.915 0.000 2.682 44 G HA2 0.682 4.642 3.960 0.000 0.000 0.290 44 G HA3 0.682 4.642 3.960 0.000 0.000 0.290 44 G C -1.874 172.636 174.900 -0.650 0.000 1.425 44 G CA -0.437 44.039 45.100 -1.040 0.000 0.807 44 G HN 0.735 nan 8.290 nan 0.000 0.482 45 F N -1.200 118.707 119.950 -0.071 0.000 2.593 45 F HA 0.885 5.413 4.527 0.000 0.000 0.320 45 F C -0.589 175.377 175.800 0.278 0.000 1.060 45 F CA -1.715 56.371 58.000 0.143 0.000 0.940 45 F CB 2.261 41.364 39.000 0.173 0.000 1.268 45 F HN 0.279 nan 8.300 nan 0.000 0.475 46 K N 1.931 122.680 120.400 0.582 0.000 2.640 46 K HA 0.519 4.839 4.320 0.000 0.000 0.245 46 K C -0.667 176.147 176.600 0.357 0.000 0.962 46 K CA -0.665 55.852 56.287 0.383 0.000 0.896 46 K CB 1.874 34.515 32.500 0.235 0.000 1.147 46 K HN 1.089 nan 8.250 nan 0.000 0.445 47 G N 1.763 110.780 108.800 0.361 0.000 2.417 47 G HA2 0.476 4.436 3.960 0.000 0.000 0.334 47 G HA3 0.476 4.436 3.960 0.000 0.000 0.334 47 G C -1.180 173.854 174.900 0.223 0.000 1.150 47 G CA -0.223 45.023 45.100 0.244 0.000 0.923 47 G HN 0.527 nan 8.290 nan 0.000 0.485 48 E N -0.297 120.012 120.200 0.183 0.000 2.311 48 E HA 0.467 4.817 4.350 0.000 0.000 0.281 48 E C -1.571 175.118 176.600 0.148 0.000 0.905 48 E CA -0.596 55.915 56.400 0.186 0.000 0.778 48 E CB 2.255 32.051 29.700 0.160 0.000 1.240 48 E HN 0.439 nan 8.360 nan 0.000 0.410 49 T N 3.110 117.751 114.554 0.144 0.000 2.848 49 T HA 0.258 4.608 4.350 0.000 0.000 0.285 49 T C -0.909 173.854 174.700 0.105 0.000 0.995 49 T CA -0.478 61.688 62.100 0.111 0.000 0.970 49 T CB 1.374 70.296 68.868 0.089 0.000 0.976 49 T HN 0.460 nan 8.240 nan 0.000 0.441 50 Q N 4.529 124.382 119.800 0.089 0.000 2.381 50 Q HA 0.262 4.602 4.340 0.000 0.000 0.243 50 Q C 0.883 176.924 176.000 0.067 0.000 1.154 50 Q CA -0.164 55.687 55.803 0.080 0.000 0.899 50 Q CB 0.466 29.245 28.738 0.068 0.000 1.396 50 Q HN 0.711 nan 8.270 nan 0.000 0.485 51 I N 2.000 122.609 120.570 0.065 0.000 2.406 51 I HA -0.190 3.980 4.170 0.000 0.000 0.249 51 I C 0.607 176.749 176.117 0.040 0.000 1.122 51 I CA 0.863 62.191 61.300 0.045 0.000 1.431 51 I CB -0.051 37.968 38.000 0.033 0.000 1.087 51 I HN 0.643 nan 8.210 nan 0.000 0.424 52 N N -3.289 115.442 118.700 0.052 0.000 3.449 52 N HA 0.104 4.844 4.740 0.000 0.000 0.312 52 N C 0.185 175.738 175.510 0.070 0.000 1.557 52 N CA -0.352 52.730 53.050 0.053 0.000 0.864 52 N CB 0.577 39.090 38.487 0.045 0.000 1.799 52 N HN -0.316 nan 8.380 nan 0.000 0.554 53 S N -1.612 114.131 115.700 0.072 0.000 2.453 53 S HA -0.005 4.465 4.470 0.000 0.000 0.231 53 S C -0.031 174.632 174.600 0.105 0.000 1.005 53 S CA 1.025 59.272 58.200 0.078 0.000 0.949 53 S CB -0.550 62.689 63.200 0.064 0.000 0.774 53 S HN 0.534 nan 8.310 nan 0.000 0.510 54 D N 0.148 120.637 120.400 0.148 0.000 2.369 54 D HA 0.199 4.839 4.640 0.000 0.000 0.211 54 D C -0.501 175.976 176.300 0.296 0.000 1.077 54 D CA 0.042 54.178 54.000 0.226 0.000 0.842 54 D CB 0.517 41.521 40.800 0.340 0.000 0.947 54 D HN 0.229 nan 8.370 nan 0.000 0.509 55 L N 1.011 122.344 121.223 0.183 0.000 2.372 55 L HA 0.359 4.699 4.340 0.000 0.000 0.274 55 L C -0.853 176.094 176.870 0.128 0.000 0.988 55 L CA -0.144 54.787 54.840 0.151 0.000 0.833 55 L CB 2.022 44.095 42.059 0.023 0.000 1.236 55 L HN -0.328 nan 8.230 nan 0.000 0.410 56 T N 3.462 118.116 114.554 0.167 0.000 2.829 56 T HA 0.799 5.149 4.350 0.000 0.000 0.280 56 T C 0.001 174.826 174.700 0.208 0.000 0.999 56 T CA -0.400 61.809 62.100 0.183 0.000 0.983 56 T CB 1.610 70.605 68.868 0.212 0.000 0.968 56 T HN 0.771 nan 8.240 nan 0.000 0.446 57 G N 1.536 110.436 108.800 0.166 0.000 2.441 57 G HA2 0.740 4.700 3.960 0.000 0.000 0.334 57 G HA3 0.740 4.700 3.960 0.000 0.000 0.334 57 G C -1.604 173.423 174.900 0.211 0.000 1.161 57 G CA -0.736 44.416 45.100 0.087 0.000 0.935 57 G HN 0.738 nan 8.290 nan 0.000 0.488 58 Y N -1.937 118.437 120.300 0.123 0.000 2.641 58 Y HA 0.775 5.325 4.550 0.000 0.000 0.333 58 Y C -0.174 175.804 175.900 0.129 0.000 1.174 58 Y CA -1.294 56.884 58.100 0.129 0.000 1.057 58 Y CB 1.094 39.638 38.460 0.140 0.000 1.322 58 Y HN 1.027 nan 8.280 nan 0.000 0.457 59 G N 0.753 109.736 108.800 0.305 0.000 2.704 59 G HA2 0.580 4.540 3.960 0.000 0.000 0.293 59 G HA3 0.580 4.540 3.960 0.000 0.000 0.293 59 G C -2.400 172.504 174.900 0.007 0.000 1.421 59 G CA -0.988 44.192 45.100 0.134 0.000 0.870 59 G HN 0.783 nan 8.290 nan 0.000 0.492 60 Q N -0.681 118.875 119.800 -0.407 0.000 2.353 60 Q HA 0.494 4.834 4.340 0.000 0.000 0.275 60 Q C -2.279 173.381 176.000 -0.566 0.000 1.029 60 Q CA -0.831 54.638 55.803 -0.556 0.000 0.848 60 Q CB 3.073 31.348 28.738 -0.773 0.000 1.390 60 Q HN 0.667 nan 8.270 nan 0.000 0.401 61 W N 3.176 123.962 121.300 -0.857 0.000 3.129 61 W HA 0.561 5.221 4.660 0.000 0.000 0.333 61 W C -1.858 174.398 176.519 -0.438 0.000 1.141 61 W CA -0.246 56.706 57.345 -0.655 0.000 1.224 61 W CB 1.461 30.462 29.460 -0.765 0.000 1.393 61 W HN 0.622 nan 8.180 nan 0.000 0.499 62 E N 4.717 124.216 120.200 -1.168 0.000 2.308 62 E HA 0.373 4.723 4.350 0.000 0.000 0.275 62 E C -2.273 173.665 176.600 -1.103 0.000 0.890 62 E CA -0.771 55.011 56.400 -1.030 0.000 0.754 62 E CB 2.285 31.754 29.700 -0.386 0.000 1.207 62 E HN 0.523 nan 8.360 nan 0.000 0.426 63 Y N 2.530 122.163 120.300 -1.111 0.000 2.605 63 Y HA 0.479 5.029 4.550 0.000 0.000 0.343 63 Y C -1.170 174.406 175.900 -0.539 0.000 1.036 63 Y CA -0.872 56.759 58.100 -0.783 0.000 1.065 63 Y CB 2.009 40.011 38.460 -0.764 0.000 1.288 63 Y HN 0.618 nan 8.280 nan 0.000 0.481 64 N N 2.367 120.583 118.700 -0.806 0.000 2.399 64 N HA 0.371 5.111 4.740 0.000 0.000 0.280 64 N C -2.236 172.986 175.510 -0.479 0.000 1.008 64 N CA -0.346 52.426 53.050 -0.464 0.000 0.894 64 N CB 0.574 38.803 38.487 -0.430 0.000 1.273 64 N HN 0.387 nan 8.380 nan 0.000 0.486 65 F N 2.305 122.335 119.950 0.134 0.000 2.293 65 F HA 0.340 4.868 4.527 0.000 0.000 0.370 65 F C 0.432 176.307 175.800 0.126 0.000 1.090 65 F CA -0.701 57.403 58.000 0.174 0.000 1.133 65 F CB 0.973 40.086 39.000 0.189 0.000 1.360 65 F HN 0.281 nan 8.300 nan 0.000 0.489 66 Q N 1.499 121.414 119.800 0.192 0.000 2.304 66 Q HA 0.067 4.407 4.340 0.000 0.000 0.301 66 Q C 1.132 177.237 176.000 0.176 0.000 1.063 66 Q CA 0.444 56.337 55.803 0.151 0.000 0.947 66 Q CB 1.037 29.809 28.738 0.056 0.000 1.201 66 Q HN 0.885 nan 8.270 nan 0.000 0.389 67 G N 1.988 110.883 108.800 0.158 0.000 3.393 67 G HA2 -0.050 3.910 3.960 0.000 0.000 0.255 67 G HA3 -0.050 3.910 3.960 0.000 0.000 0.255 67 G C 0.353 175.287 174.900 0.056 0.000 1.097 67 G CA -0.153 45.010 45.100 0.104 0.000 0.780 67 G HN 0.615 nan 8.290 nan 0.000 0.540 68 N N 0.196 118.920 118.700 0.041 0.000 2.401 68 N HA 0.121 4.861 4.740 0.000 0.000 0.264 68 N C -0.618 174.893 175.510 0.002 0.000 1.238 68 N CA -0.702 52.351 53.050 0.005 0.000 0.889 68 N CB -0.058 38.411 38.487 -0.031 0.000 1.196 68 N HN -0.043 nan 8.380 nan 0.000 0.511 69 N N -0.081 118.631 118.700 0.020 0.000 2.432 69 N HA 0.280 5.020 4.740 0.000 0.000 0.292 69 N C -0.065 175.455 175.510 0.018 0.000 1.193 69 N CA -0.422 52.638 53.050 0.017 0.000 0.878 69 N CB 1.750 40.252 38.487 0.026 0.000 1.252 69 N HN 0.328 nan 8.380 nan 0.000 0.520 70 S N -0.695 115.013 115.700 0.014 0.000 2.661 70 S HA 0.218 4.689 4.470 0.000 0.000 0.265 70 S C 0.546 175.157 174.600 0.018 0.000 1.225 70 S CA -0.345 57.863 58.200 0.013 0.000 0.986 70 S CB 0.785 63.991 63.200 0.009 0.000 1.008 70 S HN 0.510 nan 8.310 nan 0.000 0.565 71 E N 0.011 120.220 120.200 0.015 0.000 2.445 71 E HA 0.200 4.551 4.350 0.000 0.000 0.189 71 E C 0.995 177.604 176.600 0.014 0.000 1.069 71 E CA -0.058 56.351 56.400 0.016 0.000 0.871 71 E CB -0.030 29.677 29.700 0.010 0.000 0.991 71 E HN 0.699 nan 8.360 nan 0.000 0.481 72 G N 0.470 109.278 108.800 0.013 0.000 2.695 72 G HA2 0.294 4.254 3.960 0.000 0.000 0.213 72 G HA3 0.294 4.254 3.960 0.000 0.000 0.213 72 G C 1.106 176.014 174.900 0.014 0.000 1.406 72 G CA 0.109 45.216 45.100 0.011 0.000 1.049 72 G HN 0.136 nan 8.290 nan 0.000 0.573 73 A N 0.463 123.289 122.820 0.011 0.000 1.954 73 A HA -0.205 4.116 4.320 0.000 0.000 0.222 73 A C 1.871 179.462 177.584 0.012 0.000 1.199 73 A CA 2.661 54.705 52.037 0.011 0.000 0.657 73 A CB -0.764 18.240 19.000 0.007 0.000 0.823 73 A HN 0.643 nan 8.150 nan 0.000 0.463 74 D N -0.232 120.175 120.400 0.011 0.000 2.363 74 D HA 0.224 4.865 4.640 0.000 0.000 0.226 74 D C 1.595 177.907 176.300 0.020 0.000 1.020 74 D CA 0.869 54.875 54.000 0.011 0.000 0.892 74 D CB -0.583 40.220 40.800 0.005 0.000 0.900 74 D HN 0.451 nan 8.370 nan 0.000 0.531 75 A N 1.196 124.033 122.820 0.028 0.000 1.923 75 A HA -0.312 4.008 4.320 0.000 0.000 0.222 75 A C 2.107 179.728 177.584 0.061 0.000 1.258 75 A CA 1.858 53.921 52.037 0.044 0.000 0.670 75 A CB -0.566 18.461 19.000 0.046 0.000 0.834 75 A HN 0.151 nan 8.150 nan 0.000 0.470 76 Q N 0.042 119.877 119.800 0.057 0.000 2.444 76 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 76 Q C 0.253 176.274 176.000 0.035 0.000 0.948 76 Q CA 0.490 56.333 55.803 0.066 0.000 0.946 76 Q CB -0.984 27.788 28.738 0.056 0.000 1.027 76 Q HN 0.633 nan 8.270 nan 0.000 0.513 77 T N 1.039 115.604 114.554 0.018 0.000 2.849 77 T HA 0.175 4.525 4.350 0.000 0.000 0.289 77 T C 1.123 175.809 174.700 -0.024 0.000 1.010 77 T CA 0.959 63.055 62.100 -0.008 0.000 1.161 77 T CB 0.152 69.014 68.868 -0.011 0.000 0.989 77 T HN 0.565 nan 8.240 nan 0.000 0.523 78 G N 3.258 112.026 108.800 -0.054 0.000 2.203 78 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 78 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 78 G C 0.047 174.865 174.900 -0.136 0.000 1.012 78 G CA -0.378 44.665 45.100 -0.096 0.000 0.749 78 G HN 0.712 nan 8.290 nan 0.000 0.512 79 N N 1.046 119.681 118.700 -0.109 0.000 2.498 79 N HA 0.663 5.403 4.740 0.000 0.000 0.287 79 N C 0.281 175.588 175.510 -0.340 0.000 1.097 79 N CA 0.022 52.960 53.050 -0.186 0.000 0.973 79 N CB 1.565 40.066 38.487 0.024 0.000 1.153 79 N HN 0.716 nan 8.380 nan 0.000 0.472 80 K N -0.754 119.178 120.400 -0.780 0.000 2.711 80 K HA 0.280 4.600 4.320 0.000 0.000 0.294 80 K C -1.420 174.506 176.600 -1.123 0.000 1.037 80 K CA -0.558 55.289 56.287 -0.733 0.000 0.858 80 K CB 0.174 32.439 32.500 -0.392 0.000 1.521 80 K HN 0.255 nan 8.250 nan 0.000 0.386 81 T N 1.979 116.201 114.554 -0.554 0.000 2.780 81 T HA 0.326 4.676 4.350 0.000 0.000 0.294 81 T C 1.025 175.532 174.700 -0.321 0.000 0.949 81 T CA -0.343 61.569 62.100 -0.313 0.000 1.074 81 T CB 0.820 69.733 68.868 0.076 0.000 0.910 81 T HN 0.484 nan 8.240 nan 0.000 0.501 82 R N 2.339 122.623 120.500 -0.359 0.000 2.128 82 R HA 0.355 4.695 4.340 0.000 0.000 0.211 82 R C 0.124 176.282 176.300 -0.236 0.000 1.067 82 R CA 0.528 56.449 56.100 -0.298 0.000 1.010 82 R CB 0.270 30.397 30.300 -0.289 0.000 0.922 82 R HN 0.413 nan 8.270 nan 0.000 0.457 83 L N -0.178 120.929 121.223 -0.193 0.000 2.408 83 L HA 0.704 5.044 4.340 0.000 0.000 0.268 83 L C -1.311 175.540 176.870 -0.032 0.000 0.986 83 L CA -1.055 53.748 54.840 -0.062 0.000 0.820 83 L CB 2.415 44.483 42.059 0.015 0.000 1.303 83 L HN -0.008 nan 8.230 nan 0.000 0.411 84 A N 3.721 126.587 122.820 0.076 0.000 2.626 84 A HA 0.694 5.014 4.320 0.000 0.000 0.293 84 A C -1.212 176.437 177.584 0.109 0.000 1.111 84 A CA -0.344 51.735 52.037 0.069 0.000 0.874 84 A CB 0.379 19.473 19.000 0.156 0.000 1.451 84 A HN 0.593 nan 8.150 nan 0.000 0.396 85 F N -0.300 119.667 119.950 0.029 0.000 2.662 85 F HA 0.953 5.481 4.527 0.000 0.000 0.312 85 F C -0.297 175.537 175.800 0.056 0.000 1.113 85 F CA -0.892 57.114 58.000 0.010 0.000 0.951 85 F CB 1.239 40.227 39.000 -0.020 0.000 1.344 85 F HN 0.845 nan 8.300 nan 0.000 0.462 86 A N 0.553 123.522 122.820 0.248 0.000 2.454 86 A HA 1.015 5.335 4.320 0.000 0.000 0.302 86 A C -0.575 176.993 177.584 -0.027 0.000 1.079 86 A CA -0.362 51.730 52.037 0.092 0.000 0.731 86 A CB 1.439 20.468 19.000 0.049 0.000 1.299 86 A HN 1.947 nan 8.150 nan 0.000 0.413 87 G N -0.630 107.889 108.800 -0.468 0.000 2.600 87 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 87 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 87 G C -1.934 172.482 174.900 -0.808 0.000 1.408 87 G CA -0.623 44.095 45.100 -0.637 0.000 0.782 87 G HN 0.790 nan 8.290 nan 0.000 0.482 88 L N 0.052 121.123 121.223 -0.252 0.000 2.381 88 L HA 0.654 4.994 4.340 0.000 0.000 0.268 88 L C -0.210 176.848 176.870 0.314 0.000 0.997 88 L CA -0.782 54.082 54.840 0.041 0.000 0.818 88 L CB 2.582 44.708 42.059 0.111 0.000 1.310 88 L HN 0.467 nan 8.230 nan 0.000 0.416 89 K N 2.049 122.673 120.400 0.373 0.000 2.358 89 K HA 0.391 4.711 4.320 0.000 0.000 0.260 89 K C -1.863 174.930 176.600 0.320 0.000 0.956 89 K CA -0.618 55.870 56.287 0.336 0.000 0.834 89 K CB 1.248 33.922 32.500 0.290 0.000 1.102 89 K HN 0.435 nan 8.250 nan 0.000 0.431 90 Y N 4.863 125.236 120.300 0.121 0.000 2.376 90 Y HA 0.401 4.951 4.550 0.001 0.000 0.326 90 Y C 0.288 176.234 175.900 0.077 0.000 0.970 90 Y CA -0.419 57.740 58.100 0.100 0.000 1.248 90 Y CB 0.298 38.825 38.460 0.112 0.000 1.117 90 Y HN 0.944 nan 8.280 nan 0.000 0.476 91 A N 4.068 126.940 122.820 0.086 0.000 5.468 91 A HA -0.346 3.974 4.320 0.000 0.000 0.338 91 A C 1.183 178.688 177.584 -0.132 0.000 1.722 91 A CA 2.169 54.151 52.037 -0.091 0.000 0.740 91 A CB -1.406 17.450 19.000 -0.240 0.000 1.424 91 A HN 0.731 nan 8.150 nan 0.000 0.408 92 D N -0.625 119.678 120.400 -0.163 0.000 2.342 92 D HA 0.289 4.929 4.640 0.000 0.000 0.221 92 D C 1.509 177.750 176.300 -0.099 0.000 1.101 92 D CA 0.776 54.717 54.000 -0.098 0.000 0.837 92 D CB 0.079 40.861 40.800 -0.029 0.000 0.938 92 D HN 0.265 nan 8.370 nan 0.000 0.508 93 V N 0.288 120.120 119.914 -0.137 0.000 2.591 93 V HA 0.152 4.272 4.120 0.000 0.000 0.249 93 V C 1.356 177.456 176.094 0.010 0.000 1.053 93 V CA 1.243 63.554 62.300 0.019 0.000 1.068 93 V CB -0.164 31.667 31.823 0.014 0.000 0.689 93 V HN 0.396 nan 8.190 nan 0.000 0.462 94 G N -0.280 108.490 108.800 -0.051 0.000 2.351 94 G HA2 0.222 4.182 3.960 0.000 0.000 0.353 94 G HA3 0.222 4.182 3.960 0.000 0.000 0.353 94 G C -0.586 174.304 174.900 -0.017 0.000 1.358 94 G CA -0.232 44.763 45.100 -0.174 0.000 0.995 94 G HN 0.627 nan 8.290 nan 0.000 0.611 95 S N -1.154 114.482 115.700 -0.107 0.000 2.638 95 S HA 0.885 5.355 4.470 0.000 0.000 0.298 95 S C -0.905 173.827 174.600 0.219 0.000 1.111 95 S CA -0.614 57.659 58.200 0.122 0.000 1.027 95 S CB 2.247 65.510 63.200 0.105 0.000 1.064 95 S HN 1.932 nan 8.310 nan 0.000 0.525 96 F N 1.622 121.689 119.950 0.195 0.000 2.561 96 F HA 0.657 5.184 4.527 0.000 0.000 0.313 96 F C -1.840 174.078 175.800 0.196 0.000 1.126 96 F CA -0.569 57.559 58.000 0.214 0.000 0.918 96 F CB 1.654 40.806 39.000 0.253 0.000 1.199 96 F HN 0.918 nan 8.300 nan 0.000 0.444 97 D N 3.424 123.330 120.400 -0.823 0.000 2.583 97 D HA 0.405 5.045 4.640 0.000 0.000 0.248 97 D C -2.103 173.861 176.300 -0.559 0.000 1.209 97 D CA -0.535 53.144 54.000 -0.536 0.000 0.848 97 D CB 1.862 42.631 40.800 -0.052 0.000 1.431 97 D HN 0.483 nan 8.370 nan 0.000 0.436 98 Y N 0.034 120.151 120.300 -0.304 0.000 2.524 98 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 98 Y C 0.123 176.047 175.900 0.041 0.000 1.005 98 Y CA 0.573 58.593 58.100 -0.132 0.000 1.025 98 Y CB 1.963 40.400 38.460 -0.038 0.000 1.275 98 Y HN 1.047 nan 8.280 nan 0.000 0.460 99 G N 3.673 111.943 108.800 -0.883 0.000 2.302 99 G HA2 0.034 3.994 3.960 0.000 0.000 0.276 99 G HA3 0.034 3.994 3.960 0.000 0.000 0.276 99 G C -1.744 172.968 174.900 -0.313 0.000 1.316 99 G CA -1.191 43.638 45.100 -0.452 0.000 0.988 99 G HN 0.743 nan 8.290 nan 0.000 0.479 100 R N 0.840 121.274 120.500 -0.109 0.000 2.267 100 R HA 0.538 4.878 4.340 0.000 0.000 0.319 100 R C -0.407 175.867 176.300 -0.045 0.000 1.067 100 R CA -0.237 55.803 56.100 -0.101 0.000 0.936 100 R CB 0.330 30.588 30.300 -0.070 0.000 1.006 100 R HN 0.650 nan 8.270 nan 0.000 0.452 101 N N 2.496 121.097 118.700 -0.165 0.000 3.179 101 N HA 0.115 4.855 4.740 0.000 0.000 0.250 101 N C -1.719 173.635 175.510 -0.259 0.000 1.507 101 N CA -0.669 52.257 53.050 -0.206 0.000 0.883 101 N CB 0.563 38.818 38.487 -0.385 0.000 1.435 101 N HN 0.284 nan 8.380 nan 0.000 0.532 102 Y N 0.676 120.883 120.300 -0.155 0.000 2.526 102 Y HA 0.306 4.856 4.550 0.000 0.000 0.330 102 Y C 1.650 177.527 175.900 -0.038 0.000 1.156 102 Y CA 0.751 58.775 58.100 -0.127 0.000 1.419 102 Y CB 0.281 38.669 38.460 -0.120 0.000 1.250 102 Y HN 0.450 nan 8.280 nan 0.000 0.540 103 G N 1.574 110.458 108.800 0.141 0.000 2.569 103 G HA2 0.285 4.245 3.960 0.000 0.000 0.249 103 G HA3 0.285 4.245 3.960 0.000 0.000 0.249 103 G C 0.936 176.010 174.900 0.291 0.000 1.216 103 G CA -0.234 44.999 45.100 0.222 0.000 0.845 103 G HN 0.725 nan 8.290 nan 0.000 0.568 104 V N 0.291 120.387 119.914 0.303 0.000 2.332 104 V HA -0.179 3.941 4.120 0.000 0.000 0.248 104 V C 2.717 178.904 176.094 0.156 0.000 1.055 104 V CA 1.746 64.152 62.300 0.175 0.000 1.038 104 V CB -1.157 30.704 31.823 0.063 0.000 0.651 104 V HN 0.395 nan 8.190 nan 0.000 0.450 105 V N -0.510 119.511 119.914 0.177 0.000 3.026 105 V HA -0.226 3.895 4.120 0.000 0.000 0.265 105 V C 2.285 178.472 176.094 0.154 0.000 1.121 105 V CA 2.087 64.469 62.300 0.138 0.000 1.142 105 V CB -1.347 30.558 31.823 0.135 0.000 0.730 105 V HN 0.711 nan 8.190 nan 0.000 0.503 106 Y N 0.907 121.267 120.300 0.099 0.000 2.616 106 Y HA -0.098 4.452 4.550 0.001 0.000 0.296 106 Y C 1.997 177.908 175.900 0.018 0.000 1.154 106 Y CA 0.825 58.972 58.100 0.077 0.000 1.325 106 Y CB -0.081 38.473 38.460 0.157 0.000 1.007 106 Y HN 0.314 nan 8.280 nan 0.000 0.542 107 D N -0.111 120.309 120.400 0.034 0.000 2.218 107 D HA -0.149 4.491 4.640 0.000 0.000 0.204 107 D C 2.043 178.228 176.300 -0.191 0.000 0.976 107 D CA 1.357 55.331 54.000 -0.044 0.000 0.853 107 D CB -0.055 40.749 40.800 0.007 0.000 0.939 107 D HN 0.494 nan 8.370 nan 0.000 0.481 108 A N -0.247 122.437 122.820 -0.226 0.000 1.942 108 A HA 0.120 4.440 4.320 0.000 0.000 0.209 108 A C 2.165 179.536 177.584 -0.355 0.000 1.214 108 A CA 0.052 51.872 52.037 -0.361 0.000 0.686 108 A CB -0.417 18.475 19.000 -0.181 0.000 0.871 108 A HN 0.143 nan 8.150 nan 0.000 0.460 109 L N -0.114 120.930 121.223 -0.298 0.000 2.275 109 L HA -0.071 4.269 4.340 0.000 0.000 0.215 109 L C 2.543 179.164 176.870 -0.415 0.000 1.119 109 L CA 0.816 55.491 54.840 -0.275 0.000 0.790 109 L CB -0.471 41.511 42.059 -0.127 0.000 0.919 109 L HN 0.503 nan 8.230 nan 0.000 0.443 110 G N -1.357 106.997 108.800 -0.743 0.000 2.509 110 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 110 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 110 G C 1.224 176.097 174.900 -0.046 0.000 1.124 110 G CA 0.069 44.818 45.100 -0.585 0.000 0.776 110 G HN 0.191 nan 8.290 nan 0.000 0.547 111 Y N 2.018 122.233 120.300 -0.141 0.000 2.081 111 Y HA -0.199 4.351 4.550 0.000 0.000 0.280 111 Y C 3.241 179.205 175.900 0.107 0.000 1.163 111 Y CA 1.555 59.670 58.100 0.025 0.000 1.135 111 Y CB -0.983 37.486 38.460 0.015 0.000 0.970 111 Y HN 0.320 nan 8.280 nan 0.000 0.498 112 T N -2.969 111.709 114.554 0.208 0.000 3.107 112 T HA 0.019 4.369 4.350 0.000 0.000 0.249 112 T C 0.537 175.291 174.700 0.089 0.000 1.096 112 T CA 0.372 62.563 62.100 0.152 0.000 1.012 112 T CB -0.249 68.686 68.868 0.112 0.000 0.977 112 T HN -0.007 nan 8.240 nan 0.000 0.527 113 D N 1.411 121.840 120.400 0.047 0.000 2.713 113 D HA 0.205 4.845 4.640 0.000 0.000 0.229 113 D C 0.419 176.732 176.300 0.021 0.000 1.136 113 D CA -0.200 53.832 54.000 0.053 0.000 1.010 113 D CB -0.223 40.628 40.800 0.087 0.000 1.084 113 D HN 0.278 nan 8.370 nan 0.000 0.495 114 M N 1.643 121.243 119.600 0.001 0.000 2.621 114 M HA 0.138 4.618 4.480 0.000 0.000 0.421 114 M C -0.257 176.013 176.300 -0.050 0.000 1.180 114 M CA -0.214 55.042 55.300 -0.073 0.000 0.875 114 M CB 0.173 32.672 32.600 -0.169 0.000 1.572 114 M HN 0.058 nan 8.290 nan 0.000 0.541 115 L N 1.325 122.546 121.223 -0.004 0.000 2.456 115 L HA 0.252 4.592 4.340 0.000 0.000 0.257 115 L C -0.842 175.957 176.870 -0.118 0.000 1.162 115 L CA -1.524 53.310 54.840 -0.009 0.000 0.808 115 L CB -0.104 41.998 42.059 0.072 0.000 1.136 115 L HN -0.069 nan 8.230 nan 0.000 0.466 116 P HA -0.175 nan 4.420 nan 0.000 0.215 116 P C 0.845 177.711 177.300 -0.723 0.000 1.157 116 P CA 1.282 64.082 63.100 -0.499 0.000 0.868 116 P CB 0.404 31.814 31.700 -0.482 0.000 0.788 117 E N -2.635 117.265 120.200 -0.501 0.000 2.564 117 E HA 0.156 4.506 4.350 0.000 0.000 0.203 117 E C 0.763 177.084 176.600 -0.466 0.000 0.867 117 E CA 0.126 56.227 56.400 -0.499 0.000 1.250 117 E CB -0.290 29.096 29.700 -0.523 0.000 1.215 117 E HN -0.063 nan 8.360 nan 0.000 0.566 118 F N 0.609 120.568 119.950 0.016 0.000 2.317 118 F HA 0.667 5.194 4.527 0.000 0.000 0.266 118 F C 1.457 177.303 175.800 0.077 0.000 0.913 118 F CA 0.301 58.335 58.000 0.057 0.000 1.117 118 F CB -0.286 38.738 39.000 0.041 0.000 1.980 118 F HN 0.191 nan 8.300 nan 0.000 0.600 119 G N -0.990 108.046 108.800 0.393 0.000 2.796 119 G HA2 0.367 4.327 3.960 0.000 0.000 0.571 119 G HA3 0.367 4.327 3.960 0.000 0.000 0.571 119 G C 0.397 175.414 174.900 0.195 0.000 1.370 119 G CA -0.208 45.075 45.100 0.305 0.000 0.856 119 G HN 1.893 nan 8.290 nan 0.000 0.538 120 G N -1.047 107.830 108.800 0.129 0.000 2.323 120 G HA2 -0.108 3.852 3.960 0.000 0.000 0.292 120 G HA3 -0.108 3.852 3.960 0.000 0.000 0.292 120 G C 0.582 175.484 174.900 0.004 0.000 1.040 120 G CA 1.267 46.412 45.100 0.075 0.000 0.942 120 G HN 1.404 nan 8.290 nan 0.000 0.506 121 D N -0.503 119.892 120.400 -0.007 0.000 2.219 121 D HA -0.002 4.639 4.640 0.000 0.000 0.205 121 D C 2.578 178.649 176.300 -0.383 0.000 0.970 121 D CA 1.792 55.719 54.000 -0.120 0.000 0.851 121 D CB -0.015 40.807 40.800 0.037 0.000 0.943 121 D HN 0.626 nan 8.370 nan 0.000 0.488 122 T N -2.445 111.974 114.554 -0.224 0.000 3.107 122 T HA 0.296 4.646 4.350 0.000 0.000 0.249 122 T C 1.145 175.801 174.700 -0.073 0.000 1.096 122 T CA -0.072 61.945 62.100 -0.139 0.000 1.012 122 T CB 0.146 69.005 68.868 -0.015 0.000 0.977 122 T HN 0.061 nan 8.240 nan 0.000 0.527 123 A N 1.318 124.070 122.820 -0.113 0.000 3.215 123 A HA 0.556 4.876 4.320 0.000 0.000 0.269 123 A C -0.450 177.128 177.584 -0.010 0.000 1.517 123 A CA -0.972 51.112 52.037 0.078 0.000 1.221 123 A CB -1.038 18.117 19.000 0.258 0.000 1.160 123 A HN 0.617 nan 8.150 nan 0.000 0.620 124 Y N 0.142 120.479 120.300 0.061 0.000 2.379 124 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 124 Y C 1.158 177.044 175.900 -0.025 0.000 1.238 124 Y CA 0.020 58.130 58.100 0.016 0.000 1.405 124 Y CB 0.668 39.139 38.460 0.019 0.000 1.310 124 Y HN 0.341 nan 8.280 nan 0.000 0.569 125 S N 1.109 116.865 115.700 0.093 0.000 2.617 125 S HA 0.140 4.610 4.470 0.000 0.000 0.283 125 S C -0.511 174.054 174.600 -0.059 0.000 1.189 125 S CA -0.798 57.379 58.200 -0.039 0.000 1.036 125 S CB 0.527 63.657 63.200 -0.117 0.000 1.014 125 S HN 0.772 nan 8.310 nan 0.000 0.522 126 D N 1.370 121.692 120.400 -0.129 0.000 2.689 126 D HA -0.160 4.480 4.640 0.000 0.000 0.237 126 D C -0.669 175.515 176.300 -0.194 0.000 1.148 126 D CA 0.890 54.785 54.000 -0.176 0.000 0.656 126 D CB -0.805 39.902 40.800 -0.155 0.000 1.050 126 D HN 0.561 nan 8.370 nan 0.000 0.426 127 D N -1.115 119.193 120.400 -0.153 0.000 2.861 127 D HA 0.303 4.943 4.640 0.000 0.000 0.357 127 D C 0.721 177.016 176.300 -0.009 0.000 1.250 127 D CA -0.575 53.361 54.000 -0.105 0.000 0.802 127 D CB -0.010 40.832 40.800 0.069 0.000 1.141 127 D HN 0.024 nan 8.370 nan 0.000 0.489 128 F N -0.640 119.199 119.950 -0.185 0.000 2.530 128 F HA -0.398 4.129 4.527 0.000 0.000 0.750 128 F C 1.006 176.528 175.800 -0.464 0.000 0.487 128 F CA 1.428 59.211 58.000 -0.361 0.000 0.748 128 F CB -1.259 37.612 39.000 -0.214 0.000 1.598 128 F HN 0.192 nan 8.300 nan 0.000 0.277 129 F N -0.663 119.402 119.950 0.192 0.000 2.767 129 F HA 0.293 4.821 4.527 0.000 0.000 0.323 129 F C 1.520 177.396 175.800 0.126 0.000 1.091 129 F CA 0.512 58.580 58.000 0.112 0.000 1.192 129 F CB 0.158 39.203 39.000 0.074 0.000 1.056 129 F HN 0.100 nan 8.300 nan 0.000 0.571 130 V N -2.445 117.644 119.914 0.293 0.000 2.871 130 V HA 0.052 4.172 4.120 0.000 0.000 0.256 130 V C 1.116 177.374 176.094 0.274 0.000 1.082 130 V CA 1.271 63.741 62.300 0.283 0.000 1.105 130 V CB -0.329 31.652 31.823 0.264 0.000 0.713 130 V HN 0.254 nan 8.190 nan 0.000 0.473 131 K N -0.594 119.883 120.400 0.129 0.000 1.730 131 K HA 0.452 4.772 4.320 0.000 0.000 0.299 131 K C -0.599 175.872 176.600 -0.215 0.000 0.885 131 K CA -1.107 55.160 56.287 -0.033 0.000 0.489 131 K CB 1.124 33.579 32.500 -0.076 0.000 3.192 131 K HN 0.070 nan 8.250 nan 0.000 1.133 132 R N 1.385 121.632 120.500 -0.422 0.000 2.389 132 R HA 0.261 4.601 4.340 0.000 0.000 0.295 132 R C -0.456 175.664 176.300 -0.300 0.000 1.075 132 R CA -0.351 55.439 56.100 -0.517 0.000 1.005 132 R CB 0.811 30.716 30.300 -0.658 0.000 0.987 132 R HN 0.205 nan 8.270 nan 0.000 0.452 133 V N 0.220 119.978 119.914 -0.261 0.000 3.126 133 V HA 0.718 4.838 4.120 0.000 0.000 0.314 133 V C 0.484 176.458 176.094 -0.200 0.000 1.138 133 V CA -1.235 60.933 62.300 -0.221 0.000 1.034 133 V CB 1.983 33.672 31.823 -0.222 0.000 1.075 133 V HN 0.854 nan 8.190 nan 0.000 0.442 134 G N -0.703 107.989 108.800 -0.179 0.000 2.400 134 G HA2 0.583 4.543 3.960 0.000 0.000 0.333 134 G HA3 0.583 4.543 3.960 0.000 0.000 0.333 134 G C 0.666 175.480 174.900 -0.144 0.000 1.143 134 G CA -0.209 44.798 45.100 -0.155 0.000 0.914 134 G HN 2.097 nan 8.290 nan 0.000 0.480 135 G N -0.946 107.746 108.800 -0.180 0.000 2.182 135 G HA2 0.049 4.010 3.960 0.000 0.000 0.248 135 G HA3 0.049 4.010 3.960 0.000 0.000 0.248 135 G C 0.189 175.049 174.900 -0.066 0.000 1.042 135 G CA 0.351 45.373 45.100 -0.131 0.000 0.775 135 G HN 1.823 nan 8.290 nan 0.000 0.501 136 V N -2.493 117.327 119.914 -0.158 0.000 2.612 136 V HA 0.943 5.063 4.120 0.000 0.000 0.301 136 V C 0.491 176.651 176.094 0.111 0.000 1.046 136 V CA -0.724 61.592 62.300 0.028 0.000 0.946 136 V CB 1.877 33.702 31.823 0.003 0.000 1.003 136 V HN 1.659 nan 8.190 nan 0.000 0.459 137 A N 2.788 125.814 122.820 0.344 0.000 2.271 137 A HA 0.781 5.101 4.320 0.000 0.000 0.317 137 A C 0.137 177.916 177.584 0.324 0.000 1.245 137 A CA -0.406 51.885 52.037 0.423 0.000 0.857 137 A CB 0.675 20.077 19.000 0.670 0.000 1.175 137 A HN 0.947 nan 8.150 nan 0.000 0.512 138 T N 2.142 116.754 114.554 0.097 0.000 2.824 138 T HA 0.480 4.830 4.350 0.000 0.000 0.282 138 T C -1.272 173.572 174.700 0.240 0.000 0.993 138 T CA -0.091 62.094 62.100 0.143 0.000 0.967 138 T CB 0.855 69.724 68.868 0.002 0.000 0.960 138 T HN 0.520 nan 8.240 nan 0.000 0.441 139 Y N 3.163 123.600 120.300 0.228 0.000 2.341 139 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 139 Y C -0.345 175.585 175.900 0.049 0.000 0.965 139 Y CA -1.017 57.223 58.100 0.233 0.000 1.108 139 Y CB 0.914 39.551 38.460 0.295 0.000 1.180 139 Y HN 0.504 nan 8.280 nan 0.000 0.458 140 R N 5.002 125.022 120.500 -0.801 0.000 2.575 140 R HA 0.315 4.655 4.340 0.000 0.000 0.293 140 R C -1.425 174.281 176.300 -0.989 0.000 0.983 140 R CA -0.989 54.698 56.100 -0.688 0.000 0.887 140 R CB 1.801 31.895 30.300 -0.343 0.000 1.184 140 R HN 0.705 nan 8.270 nan 0.000 0.445 141 N N 1.084 119.185 118.700 -0.999 0.000 2.342 141 N HA 0.272 5.012 4.740 0.000 0.000 0.293 141 N C -1.366 173.809 175.510 -0.560 0.000 1.026 141 N CA -0.211 52.289 53.050 -0.917 0.000 0.857 141 N CB 2.047 39.737 38.487 -1.328 0.000 1.256 141 N HN 0.401 nan 8.380 nan 0.000 0.484 142 S N 2.164 117.641 115.700 -0.373 0.000 2.475 142 S HA 0.331 4.802 4.470 0.000 0.000 0.298 142 S C -0.049 174.488 174.600 -0.104 0.000 1.119 142 S CA -0.539 57.549 58.200 -0.188 0.000 1.085 142 S CB 0.644 63.762 63.200 -0.137 0.000 1.028 142 S HN 0.713 nan 8.310 nan 0.000 0.489 143 N N 1.297 120.010 118.700 0.020 0.000 2.735 143 N HA -0.208 4.532 4.740 0.000 0.000 0.248 143 N C -0.242 175.399 175.510 0.217 0.000 1.083 143 N CA 0.547 53.668 53.050 0.119 0.000 0.703 143 N CB -1.791 36.741 38.487 0.076 0.000 1.005 143 N HN 0.786 nan 8.380 nan 0.000 0.550 144 F N -0.059 119.926 119.950 0.058 0.000 2.594 144 F HA -0.330 4.198 4.527 0.001 0.000 0.208 144 F C 0.141 176.079 175.800 0.230 0.000 1.032 144 F CA 1.053 59.151 58.000 0.163 0.000 0.877 144 F CB -1.519 37.641 39.000 0.266 0.000 0.814 144 F HN 0.268 nan 8.300 nan 0.000 0.844 145 F N 0.243 120.127 119.950 -0.110 0.000 3.034 145 F HA -0.223 4.304 4.527 -0.000 0.000 0.286 145 F C 1.561 177.361 175.800 -0.001 0.000 0.804 145 F CA 1.471 59.410 58.000 -0.102 0.000 1.161 145 F CB -1.487 37.407 39.000 -0.178 0.000 1.317 145 F HN 1.026 nan 8.300 nan 0.000 0.453 146 G N -0.958 107.916 108.800 0.122 0.000 2.176 146 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 146 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 146 G C 0.896 175.898 174.900 0.170 0.000 0.979 146 G CA 0.321 45.492 45.100 0.119 0.000 0.641 146 G HN 0.519 nan 8.290 nan 0.000 0.530 147 L N -0.568 120.816 121.223 0.269 0.000 2.168 147 L HA 0.303 4.643 4.340 0.000 0.000 0.203 147 L C 0.934 177.948 176.870 0.239 0.000 1.078 147 L CA 0.745 55.749 54.840 0.274 0.000 0.780 147 L CB 0.127 42.416 42.059 0.383 0.000 0.939 147 L HN 0.122 nan 8.230 nan 0.000 0.451 148 V N 0.561 120.645 119.914 0.283 0.000 2.376 148 V HA 0.201 4.321 4.120 0.000 0.000 0.287 148 V C -0.911 175.312 176.094 0.216 0.000 1.015 148 V CA -0.917 61.509 62.300 0.211 0.000 0.834 148 V CB 1.418 33.341 31.823 0.167 0.000 1.001 148 V HN 0.053 nan 8.190 nan 0.000 0.428 149 D N 4.028 124.535 120.400 0.180 0.000 2.487 149 D HA 0.365 5.005 4.640 0.000 0.000 0.243 149 D C 1.242 177.641 176.300 0.165 0.000 1.154 149 D CA 1.876 55.966 54.000 0.151 0.000 0.876 149 D CB 1.142 42.018 40.800 0.127 0.000 1.161 149 D HN 0.976 nan 8.370 nan 0.000 0.478 150 G N 1.879 110.741 108.800 0.104 0.000 2.176 150 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 150 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 150 G C 0.081 175.046 174.900 0.108 0.000 0.979 150 G CA 0.072 45.186 45.100 0.023 0.000 0.641 150 G HN 0.489 nan 8.290 nan 0.000 0.530 151 L N 1.562 122.950 121.223 0.274 0.000 2.262 151 L HA 0.785 5.125 4.340 0.000 0.000 0.288 151 L C -0.568 176.478 176.870 0.294 0.000 1.035 151 L CA -1.310 53.754 54.840 0.374 0.000 0.820 151 L CB 0.812 43.087 42.059 0.361 0.000 1.204 151 L HN 0.152 nan 8.230 nan 0.000 0.424 152 N N 4.552 123.403 118.700 0.252 0.000 2.381 152 N HA 0.731 5.471 4.740 0.000 0.000 0.294 152 N C -1.124 174.559 175.510 0.288 0.000 1.216 152 N CA -0.200 52.954 53.050 0.173 0.000 0.803 152 N CB 1.889 40.406 38.487 0.049 0.000 1.372 152 N HN 0.507 nan 8.380 nan 0.000 0.500 153 F N -1.972 118.011 119.950 0.054 0.000 2.711 153 F HA 0.925 5.452 4.527 -0.000 0.000 0.313 153 F C -1.581 174.240 175.800 0.036 0.000 1.141 153 F CA -1.233 56.810 58.000 0.070 0.000 0.941 153 F CB 1.051 40.129 39.000 0.129 0.000 1.349 153 F HN 0.536 nan 8.300 nan 0.000 0.464 154 A N 1.020 124.010 122.820 0.284 0.000 2.594 154 A HA 0.776 5.096 4.320 0.000 0.000 0.295 154 A C -2.186 175.568 177.584 0.283 0.000 1.071 154 A CA -0.557 51.571 52.037 0.151 0.000 0.685 154 A CB 1.651 20.672 19.000 0.035 0.000 1.285 154 A HN 1.820 nan 8.150 nan 0.000 0.405 155 V N 0.866 120.960 119.914 0.300 0.000 2.823 155 V HA 0.825 4.945 4.120 0.000 0.000 0.312 155 V C -0.853 175.277 176.094 0.061 0.000 1.072 155 V CA -0.329 62.060 62.300 0.148 0.000 0.937 155 V CB 1.830 33.754 31.823 0.167 0.000 1.013 155 V HN 1.063 nan 8.190 nan 0.000 0.430 156 Q N 3.766 123.488 119.800 -0.130 0.000 2.289 156 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 156 Q C -2.320 173.588 176.000 -0.153 0.000 1.038 156 Q CA -0.630 55.165 55.803 -0.013 0.000 0.812 156 Q CB 2.309 31.127 28.738 0.132 0.000 1.300 156 Q HN 0.808 nan 8.270 nan 0.000 0.427 157 Y N 2.694 123.167 120.300 0.288 0.000 2.342 157 Y HA 0.375 4.926 4.550 0.000 0.000 0.338 157 Y C -0.422 175.632 175.900 0.256 0.000 0.965 157 Y CA -0.790 57.473 58.100 0.271 0.000 1.159 157 Y CB 1.315 39.918 38.460 0.237 0.000 1.157 157 Y HN 0.492 nan 8.280 nan 0.000 0.486 158 L N 4.127 125.567 121.223 0.362 0.000 2.265 158 L HA 0.741 5.081 4.340 0.000 0.000 0.289 158 L C 0.252 177.221 176.870 0.165 0.000 1.033 158 L CA -0.243 54.705 54.840 0.180 0.000 0.814 158 L CB 0.629 42.671 42.059 -0.029 0.000 1.203 158 L HN 0.679 nan 8.230 nan 0.000 0.423 159 G N 3.699 112.585 108.800 0.144 0.000 2.400 159 G HA2 0.286 4.247 3.960 0.000 0.000 0.301 159 G HA3 0.286 4.247 3.960 0.000 0.000 0.301 159 G C -0.704 174.231 174.900 0.058 0.000 1.154 159 G CA -0.793 44.379 45.100 0.120 0.000 0.852 159 G HN 0.886 nan 8.290 nan 0.000 0.511 160 K N 1.263 121.695 120.400 0.053 0.000 2.569 160 K HA -0.056 4.264 4.320 0.000 0.000 0.280 160 K C -0.530 176.070 176.600 0.000 0.000 0.984 160 K CA 0.564 56.865 56.287 0.024 0.000 1.064 160 K CB 0.167 32.688 32.500 0.036 0.000 0.866 160 K HN 0.431 nan 8.250 nan 0.000 0.492 161 N N 4.664 123.343 118.700 -0.036 0.000 2.648 161 N HA 0.051 4.791 4.740 0.000 0.000 0.261 161 N C -1.416 174.062 175.510 -0.054 0.000 1.138 161 N CA -0.441 52.579 53.050 -0.050 0.000 0.804 161 N CB 1.561 39.995 38.487 -0.088 0.000 1.237 161 N HN 0.640 nan 8.380 nan 0.000 0.532 162 E N 2.253 122.437 120.200 -0.027 0.000 1.856 162 E HA 0.116 4.466 4.350 0.000 0.000 0.263 162 E C 0.221 176.807 176.600 -0.023 0.000 1.137 162 E CA -0.100 56.288 56.400 -0.020 0.000 1.007 162 E CB 0.682 30.379 29.700 -0.005 0.000 1.117 162 E HN 0.236 nan 8.360 nan 0.000 0.438 163 R N 1.073 121.552 120.500 -0.035 0.000 2.571 163 R HA 0.152 4.492 4.340 0.000 0.000 0.259 163 R C 0.796 177.084 176.300 -0.021 0.000 1.226 163 R CA -0.632 55.448 56.100 -0.032 0.000 1.157 163 R CB 0.472 30.742 30.300 -0.049 0.000 1.220 163 R HN 0.368 nan 8.270 nan 0.000 0.605 164 D N 0.214 120.602 120.400 -0.020 0.000 2.264 164 D HA -0.043 4.597 4.640 0.000 0.000 0.208 164 D C -0.063 176.229 176.300 -0.012 0.000 0.966 164 D CA 1.398 55.389 54.000 -0.014 0.000 0.864 164 D CB 0.343 41.134 40.800 -0.016 0.000 0.933 164 D HN 0.314 nan 8.370 nan 0.000 0.499 165 T N -0.659 113.886 114.554 -0.016 0.000 2.863 165 T HA 0.429 4.779 4.350 0.000 0.000 0.285 165 T C 0.869 175.573 174.700 0.005 0.000 1.009 165 T CA -0.552 61.540 62.100 -0.013 0.000 0.989 165 T CB 2.321 71.172 68.868 -0.028 0.000 1.004 165 T HN -0.123 nan 8.240 nan 0.000 0.455 166 A N 2.603 125.441 122.820 0.030 0.000 1.898 166 A HA -0.056 4.264 4.320 0.000 0.000 0.216 166 A C 2.166 179.848 177.584 0.164 0.000 1.181 166 A CA 1.651 53.754 52.037 0.110 0.000 0.620 166 A CB -0.490 18.604 19.000 0.157 0.000 0.819 166 A HN 0.716 nan 8.150 nan 0.000 0.442 167 R N -0.125 120.416 120.500 0.068 0.000 2.117 167 R HA -0.093 4.247 4.340 0.000 0.000 0.243 167 R C 1.293 177.599 176.300 0.011 0.000 1.143 167 R CA 1.612 57.740 56.100 0.048 0.000 0.968 167 R CB -0.201 30.055 30.300 -0.073 0.000 0.863 167 R HN 0.319 nan 8.270 nan 0.000 0.444 168 R N 0.043 120.518 120.500 -0.041 0.000 2.466 168 R HA 0.315 4.655 4.340 0.000 0.000 0.279 168 R C -0.263 175.952 176.300 -0.141 0.000 0.976 168 R CA 0.013 56.054 56.100 -0.099 0.000 1.081 168 R CB 0.586 30.835 30.300 -0.084 0.000 1.215 168 R HN 0.067 nan 8.270 nan 0.000 0.546 169 S N 1.746 117.359 115.700 -0.145 0.000 2.718 169 S HA 0.539 5.009 4.470 0.000 0.000 0.300 169 S C -0.164 174.241 174.600 -0.325 0.000 1.117 169 S CA -0.743 57.355 58.200 -0.170 0.000 1.002 169 S CB 1.961 65.118 63.200 -0.071 0.000 1.092 169 S HN 0.454 nan 8.310 nan 0.000 0.542 170 N N -0.406 118.152 118.700 -0.237 0.000 2.928 170 N HA 0.236 4.976 4.740 0.000 0.000 0.247 170 N C -0.536 174.962 175.510 -0.020 0.000 1.141 170 N CA -0.812 52.097 53.050 -0.235 0.000 0.977 170 N CB 0.801 38.996 38.487 -0.487 0.000 1.663 170 N HN 0.646 nan 8.380 nan 0.000 0.509 171 G N 0.208 109.074 108.800 0.111 0.000 2.510 171 G HA2 0.278 4.238 3.960 0.000 0.000 0.280 171 G HA3 0.278 4.238 3.960 0.000 0.000 0.280 171 G C -0.434 174.527 174.900 0.103 0.000 1.386 171 G CA -0.457 44.697 45.100 0.090 0.000 1.047 171 G HN 0.696 nan 8.290 nan 0.000 0.527 172 D N -0.439 120.022 120.400 0.102 0.000 2.339 172 D HA 0.497 5.137 4.640 0.000 0.000 0.245 172 D C 0.320 176.723 176.300 0.172 0.000 1.115 172 D CA 0.546 54.624 54.000 0.130 0.000 0.917 172 D CB 1.595 42.471 40.800 0.127 0.000 1.192 172 D HN 0.603 nan 8.370 nan 0.000 0.428 173 G N -0.687 108.256 108.800 0.238 0.000 2.576 173 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 173 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 173 G C -1.577 173.577 174.900 0.423 0.000 1.442 173 G CA -0.476 44.817 45.100 0.321 0.000 0.792 173 G HN 0.349 nan 8.290 nan 0.000 0.491 174 V N -0.651 119.448 119.914 0.310 0.000 2.962 174 V HA 0.985 5.105 4.120 0.000 0.000 0.313 174 V C 0.590 176.536 176.094 -0.246 0.000 1.099 174 V CA 0.177 62.532 62.300 0.091 0.000 0.971 174 V CB 1.941 33.773 31.823 0.016 0.000 1.028 174 V HN 1.490 nan 8.190 nan 0.000 0.430 175 G N 0.410 108.981 108.800 -0.382 0.000 2.725 175 G HA2 0.872 4.832 3.960 0.000 0.000 0.288 175 G HA3 0.872 4.832 3.960 0.000 0.000 0.288 175 G C -0.717 174.050 174.900 -0.222 0.000 1.399 175 G CA -0.238 44.529 45.100 -0.555 0.000 0.859 175 G HN 1.235 nan 8.290 nan 0.000 0.479 176 G N -1.271 107.457 108.800 -0.121 0.000 2.623 176 G HA2 0.755 4.715 3.960 0.000 0.000 0.290 176 G HA3 0.755 4.715 3.960 0.000 0.000 0.290 176 G C -0.899 174.031 174.900 0.049 0.000 1.437 176 G CA 0.451 45.558 45.100 0.013 0.000 0.798 176 G HN 1.748 nan 8.290 nan 0.000 0.488 177 S N -1.032 114.731 115.700 0.104 0.000 2.556 177 S HA 0.831 5.301 4.470 0.000 0.000 0.271 177 S C -1.122 173.567 174.600 0.148 0.000 1.135 177 S CA -0.779 57.480 58.200 0.099 0.000 0.858 177 S CB 1.808 65.053 63.200 0.075 0.000 1.114 177 S HN 0.777 nan 8.310 nan 0.000 0.468 178 I N 2.192 122.835 120.570 0.123 0.000 2.582 178 I HA 0.698 4.868 4.170 0.000 0.000 0.292 178 I C -0.464 175.736 176.117 0.137 0.000 1.066 178 I CA -0.557 60.837 61.300 0.157 0.000 1.053 178 I CB 2.425 40.488 38.000 0.106 0.000 1.241 178 I HN 0.969 nan 8.210 nan 0.000 0.421 179 S N 4.505 120.312 115.700 0.178 0.000 2.550 179 S HA 0.663 5.133 4.470 0.000 0.000 0.270 179 S C -1.752 173.008 174.600 0.265 0.000 1.145 179 S CA -0.723 57.588 58.200 0.184 0.000 0.852 179 S CB 2.284 65.567 63.200 0.138 0.000 1.119 179 S HN 0.555 nan 8.310 nan 0.000 0.465 180 Y N 0.714 121.086 120.300 0.119 0.000 2.421 180 Y HA 0.620 5.170 4.550 -0.000 0.000 0.339 180 Y C -1.052 174.943 175.900 0.159 0.000 0.996 180 Y CA -0.573 57.602 58.100 0.125 0.000 1.046 180 Y CB 1.896 40.412 38.460 0.094 0.000 1.226 180 Y HN 0.909 nan 8.280 nan 0.000 0.445 181 E N 5.328 125.193 120.200 -0.558 0.000 2.256 181 E HA 0.300 4.651 4.350 0.000 0.000 0.268 181 E C -2.205 174.177 176.600 -0.364 0.000 0.877 181 E CA -0.991 55.221 56.400 -0.313 0.000 0.757 181 E CB 2.949 32.565 29.700 -0.140 0.000 1.183 181 E HN 0.563 nan 8.360 nan 0.000 0.418 182 Y N 1.685 121.833 120.300 -0.254 0.000 2.323 182 Y HA 0.089 4.639 4.550 -0.001 0.000 0.322 182 Y C -0.358 175.591 175.900 0.081 0.000 1.133 182 Y CA -0.577 57.463 58.100 -0.100 0.000 1.093 182 Y CB 1.167 39.609 38.460 -0.031 0.000 1.203 182 Y HN 0.748 nan 8.280 nan 0.000 0.427 183 E N 4.591 124.480 120.200 -0.519 0.000 2.210 183 E HA -0.262 4.088 4.350 0.000 0.000 0.201 183 E C 1.004 177.508 176.600 -0.161 0.000 1.339 183 E CA 1.338 57.545 56.400 -0.322 0.000 0.699 183 E CB -1.146 28.362 29.700 -0.321 0.000 1.126 183 E HN 1.444 nan 8.360 nan 0.000 0.355 184 G N -0.588 108.053 108.800 -0.264 0.000 2.205 184 G HA2 -0.335 3.625 3.960 0.000 0.000 0.261 184 G HA3 -0.335 3.625 3.960 0.000 0.000 0.261 184 G C 0.012 174.591 174.900 -0.535 0.000 0.980 184 G CA 0.397 45.205 45.100 -0.486 0.000 0.632 184 G HN 0.335 nan 8.290 nan 0.000 0.533 185 F N 0.676 120.620 119.950 -0.011 0.000 2.432 185 F HA 0.684 5.211 4.527 -0.000 0.000 0.329 185 F C 0.868 176.673 175.800 0.007 0.000 1.076 185 F CA 0.045 58.082 58.000 0.063 0.000 1.018 185 F CB 2.243 41.338 39.000 0.159 0.000 1.201 185 F HN 0.291 nan 8.300 nan 0.000 0.489 186 G N 2.233 111.167 108.800 0.224 0.000 2.731 186 G HA2 0.620 4.580 3.960 0.000 0.000 0.298 186 G HA3 0.620 4.580 3.960 0.000 0.000 0.298 186 G C -2.146 172.956 174.900 0.337 0.000 1.424 186 G CA -0.527 44.696 45.100 0.204 0.000 1.029 186 G HN 0.710 nan 8.290 nan 0.000 0.518 187 I N 1.528 122.290 120.570 0.320 0.000 2.689 187 I HA 0.777 4.947 4.170 0.000 0.000 0.299 187 I C -0.908 175.324 176.117 0.190 0.000 1.059 187 I CA -1.107 60.358 61.300 0.275 0.000 1.055 187 I CB 2.305 40.440 38.000 0.226 0.000 1.243 187 I HN 0.393 nan 8.210 nan 0.000 0.425 188 V N 3.652 123.605 119.914 0.064 0.000 2.971 188 V HA 0.845 4.965 4.120 0.000 0.000 0.309 188 V C -0.194 175.902 176.094 0.003 0.000 1.130 188 V CA -0.589 61.702 62.300 -0.014 0.000 0.964 188 V CB 1.410 33.110 31.823 -0.205 0.000 1.029 188 V HN 0.880 nan 8.190 nan 0.000 0.427 189 G N 0.904 109.723 108.800 0.032 0.000 2.609 189 G HA2 0.864 4.824 3.960 0.000 0.000 0.308 189 G HA3 0.864 4.824 3.960 0.000 0.000 0.308 189 G C -0.749 174.192 174.900 0.069 0.000 1.369 189 G CA -0.140 44.995 45.100 0.057 0.000 0.958 189 G HN 1.361 nan 8.290 nan 0.000 0.499 190 A N 1.520 124.407 122.820 0.111 0.000 2.423 190 A HA 0.922 5.242 4.320 0.000 0.000 0.304 190 A C -1.817 175.891 177.584 0.205 0.000 1.104 190 A CA -0.868 51.234 52.037 0.109 0.000 0.757 190 A CB 2.050 21.089 19.000 0.066 0.000 1.313 190 A HN 1.478 nan 8.150 nan 0.000 0.423 191 Y N -0.290 119.993 120.300 -0.029 0.000 2.480 191 Y HA 0.556 5.106 4.550 0.000 0.000 0.329 191 Y C -0.235 175.529 175.900 -0.227 0.000 1.127 191 Y CA 0.129 58.207 58.100 -0.037 0.000 1.037 191 Y CB 1.624 40.049 38.460 -0.058 0.000 1.320 191 Y HN 1.236 nan 8.280 nan 0.000 0.446 192 G N 2.292 110.518 108.800 -0.956 0.000 2.696 192 G HA2 0.813 4.773 3.960 0.000 0.000 0.295 192 G HA3 0.813 4.773 3.960 0.000 0.000 0.295 192 G C -2.114 172.289 174.900 -0.828 0.000 1.398 192 G CA -0.435 43.999 45.100 -1.110 0.000 0.920 192 G HN 1.085 nan 8.290 nan 0.000 0.492 193 A N -0.472 122.120 122.820 -0.380 0.000 2.475 193 A HA 1.048 5.368 4.320 0.000 0.000 0.301 193 A C -0.256 177.394 177.584 0.109 0.000 1.059 193 A CA -0.007 51.957 52.037 -0.121 0.000 0.710 193 A CB 1.790 20.753 19.000 -0.063 0.000 1.288 193 A HN 2.334 nan 8.150 nan 0.000 0.408 194 A N 0.956 123.785 122.820 0.015 0.000 2.569 194 A HA 0.763 5.084 4.320 0.000 0.000 0.290 194 A C -1.529 176.046 177.584 -0.015 0.000 1.136 194 A CA -0.692 51.385 52.037 0.066 0.000 0.710 194 A CB 0.987 20.060 19.000 0.122 0.000 1.303 194 A HN 0.692 nan 8.150 nan 0.000 0.413 195 D N 1.273 121.710 120.400 0.062 0.000 2.302 195 D HA 0.374 5.014 4.640 0.000 0.000 0.248 195 D C -0.174 176.171 176.300 0.075 0.000 1.094 195 D CA 0.071 54.097 54.000 0.042 0.000 0.897 195 D CB 0.785 41.619 40.800 0.057 0.000 1.200 195 D HN 0.383 nan 8.370 nan 0.000 0.429 196 R N 0.547 121.063 120.500 0.027 0.000 2.349 196 R HA 0.318 4.658 4.340 0.000 0.000 0.299 196 R C 0.540 176.869 176.300 0.049 0.000 1.027 196 R CA -0.552 55.578 56.100 0.050 0.000 0.958 196 R CB 0.940 31.221 30.300 -0.032 0.000 1.047 196 R HN 0.491 nan 8.270 nan 0.000 0.468 197 T N -0.975 113.611 114.554 0.053 0.000 2.828 197 T HA 0.021 4.371 4.350 0.000 0.000 0.290 197 T C 1.174 175.897 174.700 0.038 0.000 1.019 197 T CA -0.452 61.670 62.100 0.037 0.000 1.031 197 T CB 0.784 69.667 68.868 0.024 0.000 1.001 197 T HN 0.533 nan 8.240 nan 0.000 0.531 198 N N -0.225 118.494 118.700 0.032 0.000 2.091 198 N HA -0.125 4.615 4.740 0.000 0.000 0.193 198 N C 1.646 177.181 175.510 0.041 0.000 1.021 198 N CA 1.387 54.456 53.050 0.033 0.000 0.862 198 N CB -0.389 38.114 38.487 0.025 0.000 1.018 198 N HN 0.603 nan 8.380 nan 0.000 0.429 199 L N 1.167 122.416 121.223 0.042 0.000 2.056 199 L HA -0.132 4.208 4.340 0.000 0.000 0.207 199 L C 1.918 178.841 176.870 0.088 0.000 1.078 199 L CA 1.570 56.440 54.840 0.051 0.000 0.749 199 L CB -0.658 41.424 42.059 0.039 0.000 0.901 199 L HN 0.266 nan 8.230 nan 0.000 0.433 200 Q N -0.435 119.432 119.800 0.113 0.000 2.045 200 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 200 Q C 2.072 178.164 176.000 0.152 0.000 0.991 200 Q CA 2.188 58.106 55.803 0.192 0.000 0.851 200 Q CB -0.360 28.438 28.738 0.100 0.000 0.911 200 Q HN 0.615 nan 8.270 nan 0.000 0.418 201 E N 0.323 120.574 120.200 0.085 0.000 2.171 201 E HA -0.198 4.153 4.350 0.000 0.000 0.197 201 E C 1.748 178.388 176.600 0.068 0.000 0.997 201 E CA 1.038 57.479 56.400 0.067 0.000 0.810 201 E CB -0.146 29.579 29.700 0.042 0.000 0.738 201 E HN 0.349 nan 8.360 nan 0.000 0.467 202 A N 1.216 124.073 122.820 0.062 0.000 2.239 202 A HA -0.072 4.248 4.320 0.000 0.000 0.209 202 A C 0.919 178.534 177.584 0.052 0.000 1.171 202 A CA 0.328 52.395 52.037 0.049 0.000 0.768 202 A CB 0.049 19.072 19.000 0.038 0.000 0.790 202 A HN 0.051 nan 8.150 nan 0.000 0.478 203 Q N -0.276 119.570 119.800 0.075 0.000 2.373 203 Q HA 0.199 4.539 4.340 0.000 0.000 0.255 203 Q C -1.682 174.343 176.000 0.042 0.000 0.980 203 Q CA -1.920 53.914 55.803 0.052 0.000 0.882 203 Q CB 0.039 28.809 28.738 0.054 0.000 1.249 203 Q HN 0.163 nan 8.270 nan 0.000 0.438 204 P HA -0.063 nan 4.420 nan 0.000 0.217 204 P C -0.016 177.296 177.300 0.020 0.000 1.150 204 P CA 1.070 64.179 63.100 0.016 0.000 0.832 204 P CB 0.305 32.008 31.700 0.005 0.000 0.787 205 L N -0.337 120.892 121.223 0.010 0.000 2.264 205 L HA 0.589 4.929 4.340 0.000 0.000 0.289 205 L C 0.582 177.492 176.870 0.067 0.000 1.044 205 L CA -0.220 54.632 54.840 0.019 0.000 0.807 205 L CB 0.531 42.577 42.059 -0.022 0.000 1.192 205 L HN 0.132 nan 8.230 nan 0.000 0.425 206 G N 2.758 111.602 108.800 0.073 0.000 2.784 206 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 206 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 206 G C -1.432 173.517 174.900 0.082 0.000 1.156 206 G CA -0.775 44.385 45.100 0.100 0.000 0.757 206 G HN 0.823 nan 8.290 nan 0.000 0.642 207 N N 0.393 119.127 118.700 0.057 0.000 2.287 207 N HA 0.888 5.628 4.740 0.000 0.000 0.289 207 N C 0.103 175.627 175.510 0.024 0.000 1.066 207 N CA 0.986 54.060 53.050 0.041 0.000 0.841 207 N CB 1.989 40.496 38.487 0.034 0.000 1.599 207 N HN 2.227 nan 8.380 nan 0.000 0.476 208 G N 1.622 110.431 108.800 0.016 0.000 2.361 208 G HA2 0.069 4.030 3.960 0.000 0.000 0.305 208 G HA3 0.069 4.030 3.960 0.000 0.000 0.305 208 G C -0.842 174.053 174.900 -0.009 0.000 1.367 208 G CA -0.661 44.439 45.100 0.000 0.000 0.951 208 G HN 0.499 nan 8.290 nan 0.000 0.615 209 K N -0.408 119.983 120.400 -0.014 0.000 2.360 209 K HA 0.325 4.645 4.320 0.000 0.000 0.196 209 K C 0.550 177.128 176.600 -0.036 0.000 1.049 209 K CA 0.544 56.822 56.287 -0.015 0.000 1.049 209 K CB 0.783 33.283 32.500 -0.000 0.000 0.881 209 K HN 0.282 nan 8.250 nan 0.000 0.542 210 K N 0.532 120.895 120.400 -0.062 0.000 2.422 210 K HA 0.592 4.912 4.320 0.000 0.000 0.251 210 K C -1.318 175.167 176.600 -0.192 0.000 0.933 210 K CA -0.753 55.475 56.287 -0.098 0.000 0.798 210 K CB 2.346 34.818 32.500 -0.047 0.000 1.238 210 K HN 0.004 nan 8.250 nan 0.000 0.428 211 A N 2.558 125.170 122.820 -0.347 0.000 2.306 211 A HA 0.519 4.839 4.320 0.000 0.000 0.314 211 A C -0.766 176.587 177.584 -0.385 0.000 1.164 211 A CA -0.372 51.331 52.037 -0.556 0.000 0.822 211 A CB 0.731 18.918 19.000 -1.355 0.000 1.130 211 A HN 0.766 nan 8.150 nan 0.000 0.496 212 E N 0.322 120.357 120.200 -0.274 0.000 2.340 212 E HA 0.531 4.881 4.350 0.000 0.000 0.273 212 E C -1.498 175.018 176.600 -0.140 0.000 0.891 212 E CA -0.492 55.796 56.400 -0.187 0.000 0.757 212 E CB 2.322 32.000 29.700 -0.037 0.000 1.231 212 E HN 0.708 nan 8.360 nan 0.000 0.439 213 Q N 2.417 122.126 119.800 -0.151 0.000 2.284 213 Q HA 0.448 4.789 4.340 0.000 0.000 0.269 213 Q C -1.524 174.487 176.000 0.018 0.000 1.026 213 Q CA -0.859 54.898 55.803 -0.076 0.000 0.831 213 Q CB 2.160 30.901 28.738 0.005 0.000 1.322 213 Q HN 0.539 nan 8.270 nan 0.000 0.419 214 W N 0.730 122.005 121.300 -0.041 0.000 3.118 214 W HA 0.917 5.577 4.660 -0.000 0.000 0.328 214 W C -1.962 174.552 176.519 -0.009 0.000 1.239 214 W CA -1.037 56.323 57.345 0.025 0.000 1.176 214 W CB 0.793 30.379 29.460 0.210 0.000 1.433 214 W HN 0.772 nan 8.180 nan 0.000 0.562 215 A N 1.306 124.322 122.820 0.326 0.000 2.594 215 A HA 0.833 5.153 4.320 0.000 0.000 0.295 215 A C -1.126 176.616 177.584 0.263 0.000 1.071 215 A CA -0.592 51.513 52.037 0.113 0.000 0.685 215 A CB 1.661 20.644 19.000 -0.027 0.000 1.285 215 A HN 0.534 nan 8.150 nan 0.000 0.405 216 T N -0.003 114.678 114.554 0.212 0.000 2.907 216 T HA 0.840 5.190 4.350 0.000 0.000 0.292 216 T C 0.014 174.749 174.700 0.058 0.000 1.043 216 T CA -0.207 62.002 62.100 0.182 0.000 1.003 216 T CB 2.062 71.100 68.868 0.285 0.000 1.084 216 T HN 1.629 nan 8.240 nan 0.000 0.483 217 G N 0.994 109.783 108.800 -0.019 0.000 2.706 217 G HA2 0.642 4.602 3.960 0.000 0.000 0.297 217 G HA3 0.642 4.602 3.960 0.000 0.000 0.297 217 G C -2.101 172.907 174.900 0.179 0.000 1.403 217 G CA -0.487 44.580 45.100 -0.055 0.000 0.954 217 G HN 0.583 nan 8.290 nan 0.000 0.500 218 L N 1.129 122.574 121.223 0.371 0.000 2.431 218 L HA 0.780 5.120 4.340 0.000 0.000 0.266 218 L C -0.710 176.318 176.870 0.264 0.000 0.978 218 L CA -0.768 54.280 54.840 0.345 0.000 0.822 218 L CB 1.978 44.163 42.059 0.211 0.000 1.310 218 L HN 0.933 nan 8.230 nan 0.000 0.409 219 K N 2.779 123.249 120.400 0.116 0.000 2.551 219 K HA 0.466 4.786 4.320 0.000 0.000 0.269 219 K C -2.164 174.348 176.600 -0.147 0.000 0.949 219 K CA -0.868 55.293 56.287 -0.210 0.000 0.849 219 K CB 2.392 34.450 32.500 -0.736 0.000 1.411 219 K HN 0.311 nan 8.250 nan 0.000 0.432 220 Y N 1.932 121.982 120.300 -0.417 0.000 2.332 220 Y HA 0.370 4.920 4.550 0.000 0.000 0.326 220 Y C -1.705 173.889 175.900 -0.511 0.000 0.978 220 Y CA -0.799 56.999 58.100 -0.503 0.000 1.205 220 Y CB 1.689 39.901 38.460 -0.412 0.000 1.131 220 Y HN 0.846 nan 8.280 nan 0.000 0.462 221 D N 5.349 125.091 120.400 -1.097 0.000 2.346 221 D HA 0.666 5.306 4.640 0.000 0.000 0.255 221 D C -1.569 174.272 176.300 -0.766 0.000 1.276 221 D CA 0.034 53.600 54.000 -0.723 0.000 0.941 221 D CB 0.492 41.064 40.800 -0.380 0.000 1.199 221 D HN 0.786 nan 8.370 nan 0.000 0.537 222 A N 2.890 125.218 122.820 -0.820 0.000 2.569 222 A HA 0.520 4.840 4.320 0.000 0.000 0.292 222 A C -0.427 176.990 177.584 -0.279 0.000 1.032 222 A CA -0.768 50.944 52.037 -0.543 0.000 0.669 222 A CB 0.661 19.288 19.000 -0.621 0.000 1.290 222 A HN 0.320 nan 8.150 nan 0.000 0.422 223 N N 0.781 119.384 118.700 -0.162 0.000 2.740 223 N HA -0.234 4.506 4.740 0.000 0.000 0.248 223 N C 0.296 175.732 175.510 -0.123 0.000 1.062 223 N CA 1.465 54.467 53.050 -0.080 0.000 0.704 223 N CB -1.622 36.880 38.487 0.025 0.000 0.968 223 N HN 1.046 nan 8.380 nan 0.000 0.547 224 N N -2.085 116.478 118.700 -0.228 0.000 2.900 224 N HA -0.231 4.509 4.740 0.000 0.000 0.240 224 N C -0.532 174.730 175.510 -0.415 0.000 0.953 224 N CA 1.422 54.237 53.050 -0.393 0.000 0.950 224 N CB -0.663 37.455 38.487 -0.615 0.000 1.102 224 N HN 0.551 nan 8.380 nan 0.000 0.593 225 I N -0.189 120.279 120.570 -0.169 0.000 2.525 225 I HA 0.388 4.558 4.170 0.000 0.000 0.301 225 I C -0.458 175.663 176.117 0.006 0.000 0.992 225 I CA -0.726 60.571 61.300 -0.005 0.000 1.162 225 I CB 1.093 39.201 38.000 0.179 0.000 1.332 225 I HN -0.011 nan 8.210 nan 0.000 0.458 226 Y N 6.326 126.589 120.300 -0.061 0.000 2.333 226 Y HA 0.633 5.183 4.550 0.001 0.000 0.324 226 Y C -1.591 174.305 175.900 -0.007 0.000 1.033 226 Y CA -0.608 57.439 58.100 -0.089 0.000 1.224 226 Y CB 1.019 39.404 38.460 -0.127 0.000 1.120 226 Y HN 0.342 nan 8.280 nan 0.000 0.457 227 L N 5.716 126.745 121.223 -0.323 0.000 2.365 227 L HA 0.999 5.339 4.340 0.000 0.000 0.273 227 L C -0.665 176.011 176.870 -0.322 0.000 1.000 227 L CA -1.047 53.700 54.840 -0.155 0.000 0.819 227 L CB 1.886 43.933 42.059 -0.021 0.000 1.284 227 L HN 0.719 nan 8.230 nan 0.000 0.418 228 A N 2.414 125.151 122.820 -0.139 0.000 2.594 228 A HA 0.957 5.277 4.320 0.000 0.000 0.295 228 A C -1.477 176.152 177.584 0.075 0.000 1.071 228 A CA -0.370 51.614 52.037 -0.087 0.000 0.685 228 A CB 2.051 20.983 19.000 -0.114 0.000 1.285 228 A HN 0.798 nan 8.150 nan 0.000 0.405 229 A N 1.232 124.133 122.820 0.134 0.000 2.486 229 A HA 0.825 5.145 4.320 0.000 0.000 0.300 229 A C -0.862 176.816 177.584 0.157 0.000 1.048 229 A CA -0.589 51.530 52.037 0.136 0.000 0.696 229 A CB 1.304 20.375 19.000 0.119 0.000 1.278 229 A HN 0.858 nan 8.150 nan 0.000 0.405 230 N N -0.338 118.433 118.700 0.119 0.000 2.240 230 N HA 0.632 5.372 4.740 0.000 0.000 0.302 230 N C -1.855 173.727 175.510 0.118 0.000 1.106 230 N CA -0.307 52.796 53.050 0.088 0.000 0.778 230 N CB 2.146 40.647 38.487 0.023 0.000 1.431 230 N HN 0.665 nan 8.380 nan 0.000 0.479 231 Y N 0.784 121.079 120.300 -0.008 0.000 2.386 231 Y HA 0.691 5.241 4.550 0.000 0.000 0.334 231 Y C -0.703 175.113 175.900 -0.140 0.000 1.002 231 Y CA -0.471 57.602 58.100 -0.044 0.000 1.068 231 Y CB 1.338 39.806 38.460 0.014 0.000 1.203 231 Y HN 0.555 nan 8.280 nan 0.000 0.443 232 G N 4.039 112.160 108.800 -1.132 0.000 2.695 232 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 232 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 232 G C -1.874 172.256 174.900 -1.283 0.000 1.410 232 G CA -0.969 43.463 45.100 -1.114 0.000 0.844 232 G HN 0.568 nan 8.290 nan 0.000 0.478 233 E N -0.935 118.444 120.200 -1.369 0.000 2.393 233 E HA 0.687 5.038 4.350 0.000 0.000 0.273 233 E C -0.921 175.315 176.600 -0.607 0.000 0.918 233 E CA -0.884 54.993 56.400 -0.872 0.000 0.773 233 E CB 2.768 32.073 29.700 -0.658 0.000 1.275 233 E HN 0.682 nan 8.360 nan 0.000 0.451 234 T N -0.637 113.743 114.554 -0.291 0.000 2.900 234 T HA 0.642 4.992 4.350 0.000 0.000 0.303 234 T C -0.845 173.812 174.700 -0.072 0.000 1.142 234 T CA -1.223 60.786 62.100 -0.152 0.000 1.007 234 T CB 1.429 70.234 68.868 -0.106 0.000 1.156 234 T HN 0.200 nan 8.240 nan 0.000 0.490 235 R N 2.142 122.614 120.500 -0.046 0.000 2.534 235 R HA 0.493 4.833 4.340 0.000 0.000 0.301 235 R C -0.092 176.168 176.300 -0.067 0.000 0.961 235 R CA -0.815 55.269 56.100 -0.027 0.000 0.871 235 R CB 0.840 31.142 30.300 0.004 0.000 1.170 235 R HN 0.906 nan 8.270 nan 0.000 0.446 236 N N 0.573 119.254 118.700 -0.033 0.000 2.681 236 N HA -0.251 4.489 4.740 0.000 0.000 0.250 236 N C 0.272 175.713 175.510 -0.116 0.000 1.133 236 N CA 1.454 54.481 53.050 -0.039 0.000 0.732 236 N CB -0.654 37.773 38.487 -0.101 0.000 1.107 236 N HN 0.786 nan 8.380 nan 0.000 0.559 237 A N -1.264 121.519 122.820 -0.062 0.000 2.026 237 A HA 0.175 4.495 4.320 0.000 0.000 0.198 237 A C 0.840 178.547 177.584 0.205 0.000 1.390 237 A CA 0.598 52.592 52.037 -0.073 0.000 0.915 237 A CB 0.189 19.089 19.000 -0.166 0.000 0.974 237 A HN 0.195 nan 8.150 nan 0.000 0.477 238 T N 4.126 118.762 114.554 0.137 0.000 2.853 238 T HA 0.370 4.720 4.350 0.000 0.000 0.298 238 T C -2.651 172.071 174.700 0.037 0.000 0.978 238 T CA -0.652 61.447 62.100 -0.002 0.000 1.152 238 T CB 0.758 69.602 68.868 -0.041 0.000 0.914 238 T HN 0.239 nan 8.240 nan 0.000 0.539 239 P HA 0.347 nan 4.420 nan 0.000 0.276 239 P C -0.519 176.607 177.300 -0.289 0.000 1.235 239 P CA -0.389 62.493 63.100 -0.362 0.000 0.772 239 P CB 0.306 31.788 31.700 -0.363 0.000 0.871 240 I N -0.786 119.625 120.570 -0.264 0.000 2.769 240 I HA 0.667 4.837 4.170 0.000 0.000 0.298 240 I C -1.067 174.949 176.117 -0.169 0.000 1.128 240 I CA -0.728 60.475 61.300 -0.161 0.000 1.031 240 I CB 2.710 40.653 38.000 -0.095 0.000 1.235 240 I HN 0.033 nan 8.210 nan 0.000 0.423 241 T N 3.212 117.692 114.554 -0.124 0.000 2.861 241 T HA 0.305 4.655 4.350 0.000 0.000 0.287 241 T C -0.538 174.105 174.700 -0.096 0.000 1.003 241 T CA -0.437 61.593 62.100 -0.115 0.000 0.977 241 T CB 1.147 69.946 68.868 -0.116 0.000 0.996 241 T HN 0.646 nan 8.240 nan 0.000 0.448 242 N N 2.694 121.348 118.700 -0.077 0.000 2.482 242 N HA 0.151 4.891 4.740 0.000 0.000 0.242 242 N C 0.994 176.420 175.510 -0.140 0.000 1.100 242 N CA -0.121 52.892 53.050 -0.061 0.000 0.946 242 N CB 0.628 39.125 38.487 0.016 0.000 1.227 242 N HN 0.504 nan 8.380 nan 0.000 0.508 243 K N 2.239 122.463 120.400 -0.294 0.000 2.209 243 K HA -0.088 4.232 4.320 0.000 0.000 0.204 243 K C 0.918 177.317 176.600 -0.336 0.000 1.048 243 K CA 1.178 57.253 56.287 -0.354 0.000 0.940 243 K CB 0.026 32.276 32.500 -0.418 0.000 0.729 243 K HN 0.383 nan 8.250 nan 0.000 0.451 244 F N 0.886 120.832 119.950 -0.007 0.000 2.031 244 F HA -0.229 4.298 4.527 0.000 0.000 0.295 244 F C 2.916 178.712 175.800 -0.007 0.000 1.133 244 F CA 1.717 59.714 58.000 -0.004 0.000 1.188 244 F CB -1.540 37.459 39.000 -0.002 0.000 0.974 244 F HN 0.090 nan 8.300 nan 0.000 0.473 245 T N -2.989 111.678 114.554 0.187 0.000 2.867 245 T HA -0.118 4.232 4.350 0.000 0.000 0.268 245 T C 0.927 175.649 174.700 0.037 0.000 1.057 245 T CA 1.003 63.160 62.100 0.094 0.000 1.136 245 T CB -0.489 68.423 68.868 0.074 0.000 0.874 245 T HN 0.374 nan 8.240 nan 0.000 0.466 246 N N 2.094 120.797 118.700 0.004 0.000 2.815 246 N HA -0.126 4.614 4.740 0.000 0.000 0.249 246 N C -0.181 175.314 175.510 -0.026 0.000 1.114 246 N CA 1.169 54.205 53.050 -0.024 0.000 0.717 246 N CB -1.647 36.831 38.487 -0.014 0.000 1.074 246 N HN 0.884 nan 8.380 nan 0.000 0.555 247 T N -2.996 111.544 114.554 -0.024 0.000 2.923 247 T HA 0.819 5.169 4.350 0.000 0.000 0.281 247 T C 0.191 174.853 174.700 -0.062 0.000 0.995 247 T CA -0.490 61.591 62.100 -0.031 0.000 0.985 247 T CB 2.624 71.485 68.868 -0.011 0.000 1.114 247 T HN 0.054 nan 8.240 nan 0.000 0.548 248 S N -1.298 114.353 115.700 -0.082 0.000 2.558 248 S HA 0.821 5.291 4.470 0.000 0.000 0.277 248 S C -0.224 174.272 174.600 -0.173 0.000 1.143 248 S CA -0.330 57.785 58.200 -0.142 0.000 0.865 248 S CB 1.565 64.677 63.200 -0.147 0.000 1.102 248 S HN 1.551 nan 8.310 nan 0.000 0.454 249 G N 0.888 109.499 108.800 -0.315 0.000 2.367 249 G HA2 0.439 4.399 3.960 0.000 0.000 0.272 249 G HA3 0.439 4.399 3.960 0.000 0.000 0.272 249 G C -2.305 172.196 174.900 -0.665 0.000 1.271 249 G CA -0.721 44.141 45.100 -0.397 0.000 0.893 249 G HN 0.481 nan 8.290 nan 0.000 0.485 250 F N 1.137 121.074 119.950 -0.021 0.000 2.507 250 F HA 0.757 5.284 4.527 0.000 0.000 0.327 250 F C 0.882 176.665 175.800 -0.029 0.000 1.068 250 F CA -0.197 57.784 58.000 -0.031 0.000 0.965 250 F CB 2.179 41.173 39.000 -0.010 0.000 1.192 250 F HN 0.691 nan 8.300 nan 0.000 0.476 251 A N 2.067 124.959 122.820 0.120 0.000 2.401 251 A HA 0.225 4.545 4.320 0.000 0.000 0.259 251 A C 0.873 178.497 177.584 0.067 0.000 1.103 251 A CA -0.354 51.721 52.037 0.063 0.000 0.789 251 A CB -0.021 18.996 19.000 0.029 0.000 1.035 251 A HN 0.980 nan 8.150 nan 0.000 0.491 252 N N 0.630 119.360 118.700 0.050 0.000 2.036 252 N HA -0.135 4.605 4.740 0.000 0.000 0.195 252 N C 0.249 175.773 175.510 0.024 0.000 1.037 252 N CA 2.032 55.105 53.050 0.038 0.000 0.855 252 N CB -0.017 38.491 38.487 0.034 0.000 1.033 252 N HN 0.746 nan 8.380 nan 0.000 0.423 253 K N -0.822 119.589 120.400 0.018 0.000 2.532 253 K HA 0.401 4.721 4.320 0.000 0.000 0.265 253 K C -1.163 175.430 176.600 -0.012 0.000 0.948 253 K CA -0.726 55.562 56.287 0.002 0.000 0.842 253 K CB 1.635 34.140 32.500 0.010 0.000 1.392 253 K HN 0.042 nan 8.250 nan 0.000 0.436 254 T N -1.361 113.166 114.554 -0.046 0.000 2.900 254 T HA 0.436 4.787 4.350 0.000 0.000 0.295 254 T C -0.937 173.687 174.700 -0.127 0.000 1.044 254 T CA -0.812 61.250 62.100 -0.064 0.000 0.995 254 T CB 1.744 70.580 68.868 -0.054 0.000 1.072 254 T HN 0.470 nan 8.240 nan 0.000 0.473 255 Q N 2.590 122.320 119.800 -0.116 0.000 2.327 255 Q HA 0.452 4.792 4.340 0.000 0.000 0.270 255 Q C -1.470 174.416 176.000 -0.189 0.000 1.022 255 Q CA -0.891 54.809 55.803 -0.172 0.000 0.773 255 Q CB 1.977 30.719 28.738 0.005 0.000 1.251 255 Q HN 0.669 nan 8.270 nan 0.000 0.457 256 D N 1.966 122.144 120.400 -0.370 0.000 2.350 256 D HA 0.566 5.206 4.640 0.000 0.000 0.245 256 D C -0.607 175.540 176.300 -0.255 0.000 1.036 256 D CA -0.558 53.275 54.000 -0.278 0.000 0.848 256 D CB 2.623 43.265 40.800 -0.262 0.000 1.307 256 D HN 0.164 nan 8.370 nan 0.000 0.469 257 V N 1.724 121.561 119.914 -0.128 0.000 2.686 257 V HA 0.556 4.676 4.120 0.000 0.000 0.306 257 V C -0.714 175.303 176.094 -0.129 0.000 1.065 257 V CA -0.759 61.527 62.300 -0.024 0.000 0.894 257 V CB 1.957 33.818 31.823 0.064 0.000 1.004 257 V HN 0.352 nan 8.190 nan 0.000 0.424 258 L N 5.445 126.628 121.223 -0.067 0.000 2.505 258 L HA 0.684 5.024 4.340 0.000 0.000 0.266 258 L C -1.038 175.839 176.870 0.011 0.000 0.954 258 L CA -0.034 54.746 54.840 -0.099 0.000 0.852 258 L CB 2.046 44.054 42.059 -0.086 0.000 1.282 258 L HN 0.471 nan 8.230 nan 0.000 0.403 259 L N 3.695 124.939 121.223 0.035 0.000 2.381 259 L HA 0.921 5.261 4.340 0.000 0.000 0.268 259 L C -0.944 175.993 176.870 0.112 0.000 0.997 259 L CA -0.855 54.046 54.840 0.101 0.000 0.818 259 L CB 2.393 44.541 42.059 0.149 0.000 1.310 259 L HN 0.240 nan 8.230 nan 0.000 0.416 260 V N 1.073 121.063 119.914 0.127 0.000 2.971 260 V HA 0.896 5.016 4.120 0.000 0.000 0.309 260 V C -0.865 175.322 176.094 0.156 0.000 1.130 260 V CA -0.628 61.765 62.300 0.155 0.000 0.964 260 V CB 2.052 33.991 31.823 0.193 0.000 1.029 260 V HN 0.824 nan 8.190 nan 0.000 0.427 261 A N 3.442 126.361 122.820 0.165 0.000 2.402 261 A HA 0.839 5.159 4.320 0.000 0.000 0.291 261 A C -0.945 176.743 177.584 0.173 0.000 1.051 261 A CA -0.535 51.595 52.037 0.154 0.000 0.716 261 A CB 1.597 20.671 19.000 0.122 0.000 1.223 261 A HN 0.759 nan 8.150 nan 0.000 0.425 262 Q N 0.252 120.169 119.800 0.194 0.000 2.496 262 Q HA 0.643 4.983 4.340 0.000 0.000 0.286 262 Q C -1.876 174.225 176.000 0.168 0.000 1.103 262 Q CA -0.804 55.097 55.803 0.163 0.000 0.813 262 Q CB 2.853 31.659 28.738 0.114 0.000 1.444 262 Q HN 0.736 nan 8.270 nan 0.000 0.443 263 Y N 0.629 120.917 120.300 -0.020 0.000 2.457 263 Y HA 0.268 4.818 4.550 -0.000 0.000 0.343 263 Y C -1.404 174.377 175.900 -0.199 0.000 0.994 263 Y CA -0.719 57.297 58.100 -0.139 0.000 1.031 263 Y CB 2.131 40.449 38.460 -0.237 0.000 1.246 263 Y HN 0.518 nan 8.280 nan 0.000 0.449 264 Q N 5.527 124.729 119.800 -0.996 0.000 2.430 264 Q HA 0.385 4.725 4.340 0.000 0.000 0.245 264 Q C -1.785 173.799 176.000 -0.692 0.000 1.021 264 Q CA -0.233 55.204 55.803 -0.611 0.000 0.867 264 Q CB 0.038 28.500 28.738 -0.460 0.000 1.210 264 Q HN 0.568 nan 8.270 nan 0.000 0.487 265 F N 1.553 121.336 119.950 -0.278 0.000 2.444 265 F HA 0.071 4.598 4.527 0.000 0.000 0.331 265 F C 1.337 176.946 175.800 -0.319 0.000 1.167 265 F CA 0.229 58.072 58.000 -0.262 0.000 1.262 265 F CB 0.772 39.366 39.000 -0.676 0.000 1.196 265 F HN 0.570 nan 8.300 nan 0.000 0.583 266 D N 0.946 121.370 120.400 0.039 0.000 2.269 266 D HA -0.123 4.517 4.640 0.000 0.000 0.208 266 D C 1.743 178.092 176.300 0.082 0.000 0.963 266 D CA 1.081 55.103 54.000 0.038 0.000 0.864 266 D CB -0.197 40.671 40.800 0.114 0.000 0.936 266 D HN 0.471 nan 8.370 nan 0.000 0.505 267 F N -1.942 118.098 119.950 0.150 0.000 2.789 267 F HA 0.421 4.948 4.527 -0.000 0.000 0.300 267 F C 1.525 177.333 175.800 0.012 0.000 1.132 267 F CA 0.425 58.487 58.000 0.102 0.000 1.404 267 F CB 0.157 39.232 39.000 0.126 0.000 1.114 267 F HN -0.055 nan 8.300 nan 0.000 0.584 268 G N 0.501 109.132 108.800 -0.281 0.000 2.421 268 G HA2 -0.141 3.819 3.960 0.000 0.000 0.188 268 G HA3 -0.141 3.819 3.960 0.000 0.000 0.188 268 G C -0.546 174.074 174.900 -0.467 0.000 1.001 268 G CA -0.203 44.606 45.100 -0.485 0.000 0.693 268 G HN 0.317 nan 8.290 nan 0.000 0.479 269 L N 1.722 122.747 121.223 -0.331 0.000 2.312 269 L HA 0.806 5.146 4.340 0.000 0.000 0.281 269 L C 0.478 177.425 176.870 0.129 0.000 1.070 269 L CA -0.603 54.231 54.840 -0.010 0.000 0.805 269 L CB 1.118 43.215 42.059 0.063 0.000 1.174 269 L HN 0.174 nan 8.230 nan 0.000 0.434 270 R N 6.434 127.023 120.500 0.147 0.000 2.487 270 R HA 0.431 4.771 4.340 0.000 0.000 0.288 270 R C -2.678 173.719 176.300 0.162 0.000 1.394 270 R CA -1.702 54.488 56.100 0.150 0.000 1.155 270 R CB 1.190 31.584 30.300 0.157 0.000 1.156 270 R HN 0.424 nan 8.270 nan 0.000 0.553 271 P HA 0.059 nan 4.420 nan 0.000 0.274 271 P C -0.898 176.501 177.300 0.165 0.000 1.231 271 P CA -0.145 63.079 63.100 0.205 0.000 0.790 271 P CB 1.541 33.396 31.700 0.258 0.000 0.951 272 S N 2.400 118.190 115.700 0.151 0.000 2.571 272 S HA 0.601 5.071 4.470 0.000 0.000 0.284 272 S C -1.080 173.613 174.600 0.155 0.000 1.128 272 S CA -0.696 57.588 58.200 0.140 0.000 0.970 272 S CB 0.323 63.591 63.200 0.113 0.000 1.039 272 S HN 0.142 nan 8.310 nan 0.000 0.485 273 I N 3.374 124.040 120.570 0.159 0.000 2.474 273 I HA 0.847 5.017 4.170 0.000 0.000 0.294 273 I C 0.242 176.471 176.117 0.187 0.000 1.005 273 I CA -0.495 60.910 61.300 0.175 0.000 1.113 273 I CB 1.274 39.370 38.000 0.160 0.000 1.289 273 I HN 0.931 nan 8.210 nan 0.000 0.436 274 A N 5.614 128.565 122.820 0.219 0.000 2.606 274 A HA 0.735 5.055 4.320 0.000 0.000 0.293 274 A C -2.217 175.487 177.584 0.200 0.000 1.082 274 A CA -0.490 51.665 52.037 0.197 0.000 0.685 274 A CB 2.013 21.125 19.000 0.186 0.000 1.284 274 A HN 0.567 nan 8.150 nan 0.000 0.408 275 Y N 0.392 120.638 120.300 -0.090 0.000 2.457 275 Y HA 0.732 5.282 4.550 0.000 0.000 0.343 275 Y C -0.717 174.924 175.900 -0.431 0.000 0.994 275 Y CA -0.377 57.516 58.100 -0.344 0.000 1.031 275 Y CB 2.315 40.582 38.460 -0.323 0.000 1.246 275 Y HN 0.749 nan 8.280 nan 0.000 0.449 276 T N 6.399 120.047 114.554 -1.509 0.000 2.952 276 T HA 0.492 4.842 4.350 0.000 0.000 0.305 276 T C -1.672 172.289 174.700 -1.231 0.000 1.064 276 T CA -1.035 60.295 62.100 -1.284 0.000 1.008 276 T CB 1.753 69.822 68.868 -1.331 0.000 1.078 276 T HN 0.564 nan 8.240 nan 0.000 0.459 277 K N 1.361 121.296 120.400 -0.776 0.000 2.561 277 K HA 0.573 4.894 4.320 0.000 0.000 0.254 277 K C -1.714 174.732 176.600 -0.256 0.000 0.942 277 K CA -0.498 55.511 56.287 -0.465 0.000 0.818 277 K CB 1.962 34.235 32.500 -0.379 0.000 1.306 277 K HN 0.606 nan 8.250 nan 0.000 0.435 278 S N 3.610 119.211 115.700 -0.164 0.000 2.672 278 S HA 0.468 4.938 4.470 0.000 0.000 0.291 278 S C -1.819 172.754 174.600 -0.045 0.000 1.145 278 S CA -0.804 57.340 58.200 -0.094 0.000 1.013 278 S CB 0.559 63.723 63.200 -0.061 0.000 1.017 278 S HN 0.580 nan 8.310 nan 0.000 0.487 279 K N 2.608 122.987 120.400 -0.036 0.000 2.443 279 K HA 0.838 5.158 4.320 0.000 0.000 0.252 279 K C -0.767 175.829 176.600 -0.006 0.000 0.933 279 K CA -0.976 55.305 56.287 -0.011 0.000 0.792 279 K CB 1.858 34.358 32.500 -0.001 0.000 1.185 279 K HN 0.451 nan 8.250 nan 0.000 0.425 280 A N 3.297 126.121 122.820 0.006 0.000 2.309 280 A HA 0.446 4.766 4.320 0.000 0.000 0.298 280 A C -0.871 176.722 177.584 0.015 0.000 1.165 280 A CA -0.683 51.359 52.037 0.009 0.000 0.821 280 A CB 0.460 19.468 19.000 0.013 0.000 1.102 280 A HN 0.774 nan 8.150 nan 0.000 0.500 281 K N 1.358 121.768 120.400 0.016 0.000 2.318 281 K HA 0.473 4.793 4.320 0.000 0.000 0.249 281 K C -1.138 175.476 176.600 0.024 0.000 0.942 281 K CA -0.800 55.500 56.287 0.022 0.000 0.808 281 K CB 1.425 33.940 32.500 0.024 0.000 1.189 281 K HN 0.663 nan 8.250 nan 0.000 0.428 282 D N 0.209 120.625 120.400 0.026 0.000 2.746 282 D HA -0.136 4.505 4.640 0.000 0.000 0.236 282 D C -0.637 175.679 176.300 0.027 0.000 1.129 282 D CA 0.568 54.583 54.000 0.026 0.000 0.691 282 D CB -1.562 39.254 40.800 0.027 0.000 1.077 282 D HN 0.104 nan 8.370 nan 0.000 0.432 283 V N 1.889 121.819 119.914 0.026 0.000 2.427 283 V HA -0.007 4.113 4.120 0.000 0.000 0.268 283 V C 1.227 177.337 176.094 0.027 0.000 1.046 283 V CA -0.491 61.825 62.300 0.027 0.000 0.970 283 V CB 1.012 32.851 31.823 0.026 0.000 1.001 283 V HN 0.121 nan 8.190 nan 0.000 0.476 284 E N 5.059 125.274 120.200 0.026 0.000 2.481 284 E HA 0.079 4.430 4.350 0.000 0.000 0.240 284 E C 1.109 177.724 176.600 0.025 0.000 1.193 284 E CA 0.832 57.246 56.400 0.025 0.000 0.955 284 E CB -0.310 29.405 29.700 0.025 0.000 1.006 284 E HN 1.018 nan 8.360 nan 0.000 0.483 285 G N 2.639 111.454 108.800 0.024 0.000 2.352 285 G HA2 -0.249 3.711 3.960 0.000 0.000 0.204 285 G HA3 -0.249 3.711 3.960 0.000 0.000 0.204 285 G C 0.654 175.569 174.900 0.026 0.000 1.004 285 G CA 0.069 45.183 45.100 0.024 0.000 0.648 285 G HN 0.455 nan 8.290 nan 0.000 0.491 286 I N 0.440 121.027 120.570 0.030 0.000 3.345 286 I HA 0.607 4.777 4.170 0.000 0.000 0.258 286 I C 1.884 178.019 176.117 0.029 0.000 1.134 286 I CA 1.934 63.254 61.300 0.034 0.000 1.457 286 I CB 0.231 38.259 38.000 0.047 0.000 1.425 286 I HN 1.331 nan 8.210 nan 0.000 0.461 287 G N 0.345 109.162 108.800 0.028 0.000 2.516 287 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 287 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 287 G C -1.259 173.658 174.900 0.028 0.000 1.165 287 G CA -0.400 44.715 45.100 0.026 0.000 1.013 287 G HN 0.159 nan 8.290 nan 0.000 0.590 288 D N 0.757 121.173 120.400 0.027 0.000 2.316 288 D HA 0.510 5.150 4.640 0.000 0.000 0.245 288 D C -0.068 176.251 176.300 0.031 0.000 1.171 288 D CA 0.430 54.447 54.000 0.028 0.000 0.856 288 D CB 1.754 42.570 40.800 0.027 0.000 1.090 288 D HN 0.856 nan 8.370 nan 0.000 0.476 289 V N 2.549 122.481 119.914 0.030 0.000 2.638 289 V HA 0.279 4.399 4.120 0.000 0.000 0.306 289 V C -1.184 174.928 176.094 0.029 0.000 1.052 289 V CA -0.872 61.449 62.300 0.035 0.000 0.885 289 V CB 2.130 33.979 31.823 0.043 0.000 0.999 289 V HN 0.303 nan 8.190 nan 0.000 0.424 290 D N 4.980 125.398 120.400 0.030 0.000 2.351 290 D HA 0.320 4.960 4.640 0.000 0.000 0.251 290 D C 0.779 177.095 176.300 0.026 0.000 1.137 290 D CA 0.204 54.217 54.000 0.021 0.000 0.879 290 D CB 1.910 42.722 40.800 0.021 0.000 1.181 290 D HN 0.501 nan 8.370 nan 0.000 0.448 291 L N 1.330 122.566 121.223 0.022 0.000 2.286 291 L HA 0.151 4.491 4.340 0.000 0.000 0.203 291 L C 0.452 177.352 176.870 0.050 0.000 1.068 291 L CA 0.447 55.309 54.840 0.037 0.000 0.811 291 L CB 0.166 42.255 42.059 0.050 0.000 0.989 291 L HN 0.130 nan 8.230 nan 0.000 0.467 292 V N 0.049 119.978 119.914 0.025 0.000 2.656 292 V HA 0.511 4.631 4.120 0.000 0.000 0.307 292 V C -1.095 174.957 176.094 -0.071 0.000 1.051 292 V CA -0.625 61.694 62.300 0.031 0.000 0.893 292 V CB 1.825 33.664 31.823 0.027 0.000 0.999 292 V HN 0.222 nan 8.190 nan 0.000 0.426 293 N N 3.410 122.079 118.700 -0.052 0.000 2.752 293 N HA 0.440 5.180 4.740 0.000 0.000 0.268 293 N C -1.469 173.993 175.510 -0.080 0.000 1.190 293 N CA -0.375 52.586 53.050 -0.149 0.000 0.897 293 N CB 1.588 40.054 38.487 -0.035 0.000 1.515 293 N HN 0.734 nan 8.380 nan 0.000 0.567 294 Y N 0.688 120.818 120.300 -0.283 0.000 2.764 294 Y HA 0.750 5.300 4.550 0.000 0.000 0.331 294 Y C -1.843 173.863 175.900 -0.323 0.000 1.280 294 Y CA -1.294 56.662 58.100 -0.240 0.000 1.065 294 Y CB 0.952 39.200 38.460 -0.353 0.000 1.319 294 Y HN 0.084 nan 8.280 nan 0.000 0.453 295 F N 0.959 121.064 119.950 0.257 0.000 2.551 295 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 295 F C -0.351 175.526 175.800 0.128 0.000 1.089 295 F CA -0.715 57.405 58.000 0.200 0.000 0.915 295 F CB 2.267 41.316 39.000 0.082 0.000 1.186 295 F HN 0.599 nan 8.300 nan 0.000 0.456 296 E N 2.496 122.902 120.200 0.343 0.000 2.266 296 E HA 0.669 5.020 4.350 0.000 0.000 0.268 296 E C -2.024 174.679 176.600 0.172 0.000 0.879 296 E CA -0.518 55.979 56.400 0.163 0.000 0.762 296 E CB 2.507 32.319 29.700 0.187 0.000 1.199 296 E HN 0.454 nan 8.360 nan 0.000 0.422 297 V N 2.333 122.333 119.914 0.144 0.000 2.686 297 V HA 0.834 4.954 4.120 0.000 0.000 0.306 297 V C 0.056 176.286 176.094 0.227 0.000 1.065 297 V CA -0.058 62.358 62.300 0.193 0.000 0.894 297 V CB 1.802 33.753 31.823 0.213 0.000 1.004 297 V HN 0.810 nan 8.190 nan 0.000 0.424 298 G N 2.680 111.596 108.800 0.194 0.000 2.559 298 G HA2 0.885 4.845 3.960 0.000 0.000 0.291 298 G HA3 0.885 4.845 3.960 0.000 0.000 0.291 298 G C -1.603 173.390 174.900 0.156 0.000 1.424 298 G CA 0.049 45.262 45.100 0.188 0.000 0.786 298 G HN 1.279 nan 8.290 nan 0.000 0.485 299 A N -0.522 122.388 122.820 0.149 0.000 2.549 299 A HA 0.908 5.228 4.320 0.000 0.000 0.297 299 A C -0.566 177.085 177.584 0.112 0.000 1.061 299 A CA -0.455 51.661 52.037 0.132 0.000 0.690 299 A CB 1.863 20.948 19.000 0.143 0.000 1.287 299 A HN 1.062 nan 8.150 nan 0.000 0.402 300 T N 1.003 115.583 114.554 0.044 0.000 2.863 300 T HA 0.568 4.918 4.350 0.000 0.000 0.285 300 T C -1.613 172.997 174.700 -0.151 0.000 1.009 300 T CA -0.064 61.984 62.100 -0.087 0.000 0.989 300 T CB 1.078 69.768 68.868 -0.297 0.000 1.004 300 T HN 0.547 nan 8.240 nan 0.000 0.455 301 Y N 2.566 122.665 120.300 -0.335 0.000 2.338 301 Y HA 0.478 5.028 4.550 0.000 0.000 0.328 301 Y C -1.427 174.186 175.900 -0.478 0.000 0.965 301 Y CA -1.214 56.679 58.100 -0.345 0.000 1.208 301 Y CB 0.593 38.868 38.460 -0.309 0.000 1.132 301 Y HN 0.624 nan 8.280 nan 0.000 0.469 302 Y N 6.994 126.926 120.300 -0.612 0.000 2.539 302 Y HA 0.138 4.688 4.550 0.000 0.000 0.352 302 Y C 0.439 176.090 175.900 -0.415 0.000 1.004 302 Y CA -0.133 57.753 58.100 -0.356 0.000 1.278 302 Y CB 0.057 38.375 38.460 -0.236 0.000 1.136 302 Y HN 0.695 nan 8.280 nan 0.000 0.528 303 F N 1.337 121.320 119.950 0.055 0.000 2.186 303 F HA -0.159 4.369 4.527 0.000 0.000 0.299 303 F C 0.808 176.664 175.800 0.093 0.000 1.090 303 F CA 0.992 59.075 58.000 0.138 0.000 1.307 303 F CB -0.096 39.024 39.000 0.201 0.000 1.019 303 F HN 0.580 nan 8.300 nan 0.000 0.489 304 N N -1.937 116.928 118.700 0.274 0.000 3.547 304 N HA 0.101 4.841 4.740 0.000 0.000 0.347 304 N C -0.209 175.372 175.510 0.119 0.000 1.533 304 N CA -0.775 52.367 53.050 0.153 0.000 0.848 304 N CB 0.190 38.757 38.487 0.134 0.000 2.112 304 N HN -0.218 nan 8.380 nan 0.000 0.527 305 K N -0.594 119.837 120.400 0.052 0.000 2.366 305 K HA 0.177 4.497 4.320 0.000 0.000 0.198 305 K C 0.273 176.882 176.600 0.015 0.000 1.044 305 K CA 1.291 57.583 56.287 0.008 0.000 0.973 305 K CB -0.326 32.159 32.500 -0.024 0.000 0.767 305 K HN 0.418 nan 8.250 nan 0.000 0.475 306 N N -0.544 118.167 118.700 0.018 0.000 2.348 306 N HA 0.076 4.816 4.740 0.000 0.000 0.183 306 N C -0.344 175.140 175.510 -0.044 0.000 1.094 306 N CA -0.004 52.991 53.050 -0.090 0.000 0.885 306 N CB 0.462 38.855 38.487 -0.157 0.000 1.065 306 N HN -0.033 nan 8.380 nan 0.000 0.472 307 M N 0.926 120.602 119.600 0.126 0.000 2.311 307 M HA 0.470 4.950 4.480 0.000 0.000 0.325 307 M C -1.201 175.321 176.300 0.370 0.000 1.061 307 M CA -0.673 54.757 55.300 0.217 0.000 0.957 307 M CB 1.523 34.227 32.600 0.173 0.000 1.646 307 M HN 0.110 nan 8.290 nan 0.000 0.434 308 S N 1.756 117.659 115.700 0.338 0.000 2.656 308 S HA 0.989 5.459 4.470 0.000 0.000 0.273 308 S C -1.119 173.650 174.600 0.282 0.000 1.168 308 S CA -0.722 57.662 58.200 0.306 0.000 0.817 308 S CB 1.843 65.061 63.200 0.030 0.000 1.146 308 S HN 0.721 nan 8.310 nan 0.000 0.475 309 T N 0.616 115.283 114.554 0.189 0.000 2.883 309 T HA 0.801 5.151 4.350 0.000 0.000 0.301 309 T C -1.567 173.214 174.700 0.135 0.000 1.158 309 T CA -0.728 61.453 62.100 0.136 0.000 1.007 309 T CB 1.215 70.201 68.868 0.197 0.000 1.186 309 T HN 1.375 nan 8.240 nan 0.000 0.499 310 Y N -1.797 118.527 120.300 0.041 0.000 2.624 310 Y HA 0.798 5.348 4.550 0.000 0.000 0.334 310 Y C -2.076 173.864 175.900 0.067 0.000 1.155 310 Y CA -1.556 56.559 58.100 0.026 0.000 1.046 310 Y CB 0.682 39.135 38.460 -0.011 0.000 1.316 310 Y HN 0.545 nan 8.280 nan 0.000 0.457 311 V N 2.182 122.293 119.914 0.327 0.000 2.588 311 V HA 0.513 4.633 4.120 0.000 0.000 0.304 311 V C -1.483 174.801 176.094 0.316 0.000 1.042 311 V CA -0.450 62.016 62.300 0.278 0.000 0.877 311 V CB 1.756 33.685 31.823 0.176 0.000 0.996 311 V HN 0.821 nan 8.190 nan 0.000 0.425 312 D N 2.635 123.239 120.400 0.341 0.000 2.686 312 D HA 0.324 4.964 4.640 0.000 0.000 0.249 312 D C -1.804 174.764 176.300 0.445 0.000 1.260 312 D CA -0.294 53.899 54.000 0.321 0.000 0.910 312 D CB 1.552 42.463 40.800 0.186 0.000 1.323 312 D HN 0.392 nan 8.370 nan 0.000 0.561 313 Y N 5.300 125.719 120.300 0.198 0.000 2.334 313 Y HA 0.443 4.993 4.550 0.000 0.000 0.336 313 Y C -0.964 174.946 175.900 0.017 0.000 0.960 313 Y CA -1.337 56.839 58.100 0.126 0.000 1.164 313 Y CB 0.655 39.179 38.460 0.106 0.000 1.155 313 Y HN 0.299 nan 8.280 nan 0.000 0.478 314 I N 8.647 129.054 120.570 -0.271 0.000 2.307 314 I HA 0.230 4.400 4.170 0.000 0.000 0.289 314 I C -0.209 175.540 176.117 -0.614 0.000 1.021 314 I CA -0.488 60.438 61.300 -0.623 0.000 1.224 314 I CB 0.981 38.326 38.000 -1.092 0.000 1.376 314 I HN 0.595 nan 8.210 nan 0.000 0.470 315 I N 6.213 126.478 120.570 -0.507 0.000 2.260 315 I HA 0.064 4.234 4.170 0.000 0.000 0.297 315 I C 0.703 176.775 176.117 -0.074 0.000 1.143 315 I CA -0.229 60.892 61.300 -0.298 0.000 1.271 315 I CB -0.127 37.762 38.000 -0.185 0.000 1.461 315 I HN 0.481 nan 8.210 nan 0.000 0.530 316 N N 5.038 123.675 118.700 -0.104 0.000 2.468 316 N HA -0.005 4.735 4.740 0.000 0.000 0.265 316 N C 0.708 176.259 175.510 0.069 0.000 1.199 316 N CA 0.295 53.330 53.050 -0.025 0.000 0.928 316 N CB 1.033 39.489 38.487 -0.052 0.000 1.059 316 N HN 0.372 nan 8.380 nan 0.000 0.467 317 Q N 2.771 122.638 119.800 0.110 0.000 2.408 317 Q HA 0.231 4.571 4.340 0.000 0.000 0.205 317 Q C 0.265 176.317 176.000 0.088 0.000 0.919 317 Q CA -0.115 55.762 55.803 0.124 0.000 0.932 317 Q CB 0.233 29.065 28.738 0.156 0.000 1.058 317 Q HN 0.632 nan 8.270 nan 0.000 0.517 318 I N 2.993 123.609 120.570 0.077 0.000 3.003 318 I HA -0.169 4.001 4.170 0.000 0.000 0.294 318 I C 0.535 176.693 176.117 0.068 0.000 1.237 318 I CA 0.558 61.900 61.300 0.069 0.000 1.417 318 I CB -0.046 37.999 38.000 0.074 0.000 1.340 318 I HN 0.199 nan 8.210 nan 0.000 0.594 319 D N 1.714 122.154 120.400 0.065 0.000 2.299 319 D HA 0.243 4.883 4.640 0.000 0.000 0.243 319 D C 0.601 176.941 176.300 0.068 0.000 0.982 319 D CA -0.656 53.382 54.000 0.063 0.000 0.924 319 D CB 1.108 41.944 40.800 0.059 0.000 1.238 319 D HN 0.421 nan 8.370 nan 0.000 0.484 320 S N 0.015 115.754 115.700 0.066 0.000 2.528 320 S HA -0.135 4.335 4.470 0.000 0.000 0.244 320 S C 0.542 175.193 174.600 0.085 0.000 0.982 320 S CA 0.597 58.840 58.200 0.072 0.000 0.953 320 S CB -0.291 62.946 63.200 0.060 0.000 0.754 320 S HN 0.573 nan 8.310 nan 0.000 0.529 321 D N 1.187 121.636 120.400 0.081 0.000 2.398 321 D HA 0.081 4.721 4.640 0.000 0.000 0.210 321 D C 0.332 176.702 176.300 0.116 0.000 1.094 321 D CA -0.138 53.914 54.000 0.087 0.000 0.839 321 D CB -0.221 40.610 40.800 0.051 0.000 0.963 321 D HN 0.387 nan 8.370 nan 0.000 0.506 322 N N 2.319 121.088 118.700 0.116 0.000 2.052 322 N HA -0.174 4.566 4.740 0.000 0.000 0.283 322 N C 0.808 176.432 175.510 0.190 0.000 1.272 322 N CA 0.438 53.558 53.050 0.117 0.000 0.810 322 N CB 0.811 39.352 38.487 0.090 0.000 1.042 322 N HN -0.218 nan 8.380 nan 0.000 0.483 323 K N 4.045 124.546 120.400 0.168 0.000 2.486 323 K HA 0.087 4.407 4.320 0.000 0.000 0.194 323 K C 1.294 178.096 176.600 0.336 0.000 1.033 323 K CA 0.472 56.906 56.287 0.245 0.000 1.004 323 K CB 0.070 32.647 32.500 0.129 0.000 0.798 323 K HN 0.594 nan 8.250 nan 0.000 0.495 324 L N -1.366 119.962 121.223 0.175 0.000 2.515 324 L HA 0.174 4.514 4.340 0.000 0.000 0.223 324 L C 1.021 177.773 176.870 -0.197 0.000 1.079 324 L CA 0.560 55.429 54.840 0.047 0.000 0.857 324 L CB 0.216 42.281 42.059 0.009 0.000 1.050 324 L HN 0.353 nan 8.230 nan 0.000 0.476 325 G N -0.035 108.645 108.800 -0.200 0.000 2.175 325 G HA2 -0.205 3.756 3.960 0.000 0.000 0.182 325 G HA3 -0.205 3.756 3.960 0.000 0.000 0.182 325 G C 0.182 174.978 174.900 -0.173 0.000 1.003 325 G CA -0.243 44.592 45.100 -0.443 0.000 0.666 325 G HN -0.007 nan 8.290 nan 0.000 0.506 326 V N 1.605 121.478 119.914 -0.070 0.000 2.617 326 V HA 0.434 4.555 4.120 0.000 0.000 0.304 326 V C 1.707 177.799 176.094 -0.003 0.000 1.040 326 V CA 0.690 62.975 62.300 -0.025 0.000 1.149 326 V CB 0.759 32.589 31.823 0.012 0.000 0.914 326 V HN 0.770 nan 8.190 nan 0.000 0.487 327 G N 3.388 112.186 108.800 -0.002 0.000 2.594 327 G HA2 0.350 4.310 3.960 0.000 0.000 0.243 327 G HA3 0.350 4.310 3.960 0.000 0.000 0.243 327 G C 0.710 175.638 174.900 0.047 0.000 1.229 327 G CA 0.208 45.318 45.100 0.018 0.000 0.843 327 G HN 1.077 nan 8.290 nan 0.000 0.578 328 S N -0.764 114.967 115.700 0.052 0.000 2.730 328 S HA 0.216 4.686 4.470 0.000 0.000 0.244 328 S C -0.177 174.457 174.600 0.057 0.000 1.022 328 S CA -0.509 57.727 58.200 0.060 0.000 1.014 328 S CB 0.440 63.676 63.200 0.060 0.000 0.963 328 S HN 0.470 nan 8.310 nan 0.000 0.540 329 D N 2.449 122.884 120.400 0.058 0.000 2.229 329 D HA 0.392 5.033 4.640 0.000 0.000 0.249 329 D C -0.472 175.861 176.300 0.054 0.000 1.027 329 D CA -0.292 53.745 54.000 0.060 0.000 0.923 329 D CB 1.038 41.878 40.800 0.068 0.000 1.174 329 D HN 0.120 nan 8.370 nan 0.000 0.443 330 D N -0.021 120.411 120.400 0.053 0.000 2.372 330 D HA 0.323 4.963 4.640 0.000 0.000 0.243 330 D C -0.053 176.286 176.300 0.066 0.000 1.297 330 D CA 0.446 54.462 54.000 0.027 0.000 0.958 330 D CB 0.546 41.408 40.800 0.104 0.000 1.114 330 D HN 0.122 nan 8.370 nan 0.000 0.496 331 T N -0.704 113.884 114.554 0.056 0.000 3.012 331 T HA 0.451 4.801 4.350 0.000 0.000 0.330 331 T C -1.063 173.776 174.700 0.232 0.000 1.321 331 T CA -0.648 61.515 62.100 0.104 0.000 1.067 331 T CB 1.461 70.310 68.868 -0.031 0.000 1.235 331 T HN 0.048 nan 8.240 nan 0.000 0.479 332 V N 1.635 121.758 119.914 0.349 0.000 2.604 332 V HA 0.928 5.048 4.120 0.000 0.000 0.305 332 V C -0.244 176.129 176.094 0.464 0.000 1.043 332 V CA -0.837 61.727 62.300 0.440 0.000 0.888 332 V CB 1.696 33.735 31.823 0.360 0.000 0.995 332 V HN 1.147 nan 8.190 nan 0.000 0.429 333 A N 3.838 126.924 122.820 0.442 0.000 2.371 333 A HA 0.925 5.246 4.320 0.000 0.000 0.311 333 A C -1.099 176.686 177.584 0.336 0.000 1.068 333 A CA -0.589 51.681 52.037 0.388 0.000 0.744 333 A CB 1.876 21.007 19.000 0.219 0.000 1.239 333 A HN 0.717 nan 8.150 nan 0.000 0.435 334 V N 1.235 121.312 119.914 0.272 0.000 2.540 334 V HA 0.834 4.954 4.120 0.000 0.000 0.302 334 V C 0.513 176.540 176.094 -0.111 0.000 1.035 334 V CA 0.008 62.382 62.300 0.122 0.000 0.873 334 V CB 1.705 33.676 31.823 0.246 0.000 0.992 334 V HN 1.333 nan 8.190 nan 0.000 0.428 335 G N 3.103 111.613 108.800 -0.482 0.000 2.659 335 G HA2 0.797 4.757 3.960 0.000 0.000 0.296 335 G HA3 0.797 4.757 3.960 0.000 0.000 0.296 335 G C -1.762 172.867 174.900 -0.451 0.000 1.369 335 G CA -0.627 44.088 45.100 -0.641 0.000 0.937 335 G HN 0.821 nan 8.290 nan 0.000 0.485 336 I N 1.189 121.620 120.570 -0.232 0.000 2.500 336 I HA 0.604 4.775 4.170 0.000 0.000 0.286 336 I C -1.368 174.732 176.117 -0.028 0.000 1.063 336 I CA -0.831 60.421 61.300 -0.079 0.000 1.062 336 I CB 1.849 39.837 38.000 -0.019 0.000 1.223 336 I HN 0.264 nan 8.210 nan 0.000 0.435 337 V N 8.017 127.959 119.914 0.047 0.000 2.409 337 V HA 0.362 4.482 4.120 0.000 0.000 0.291 337 V C -0.963 175.230 176.094 0.165 0.000 1.020 337 V CA -0.573 61.781 62.300 0.091 0.000 0.848 337 V CB 1.433 33.331 31.823 0.124 0.000 0.990 337 V HN 0.639 nan 8.190 nan 0.000 0.430 338 Y N 5.456 125.788 120.300 0.053 0.000 2.352 338 Y HA 0.694 5.244 4.550 0.000 0.000 0.339 338 Y C -0.056 175.926 175.900 0.136 0.000 0.992 338 Y CA -0.310 57.844 58.100 0.090 0.000 1.100 338 Y CB 1.484 39.988 38.460 0.072 0.000 1.192 338 Y HN 0.746 nan 8.280 nan 0.000 0.458 339 Q N 5.964 125.486 119.800 -0.463 0.000 2.456 339 Q HA 0.631 4.971 4.340 0.000 0.000 0.284 339 Q C -1.971 173.842 176.000 -0.311 0.000 1.061 339 Q CA -0.880 54.785 55.803 -0.231 0.000 0.799 339 Q CB 2.933 31.621 28.738 -0.083 0.000 1.445 339 Q HN 0.695 nan 8.270 nan 0.000 0.411 340 F N 0.000 119.854 119.950 -0.161 0.000 2.286 340 F HA 0.000 4.527 4.527 0.000 0.000 0.279 340 F CA 0.000 57.958 58.000 -0.071 0.000 1.383 340 F CB 0.000 39.025 39.000 0.042 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574