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 1dqz_1_A DATA FIRST_RESID 3 DATA SEQUENCE RPGLPVEYLQ VPSASMGRDI KVQFQGGGPH AVYLLDGLRA QDDYNGWDIN DATA SEQUENCE TPAFEEYYQS GLSVIMPVGG QSSFYTDWYQ PSQSNGQNYT YKWETFLTRE DATA SEQUENCE MPAWLQANKG VSPTGNAAVG LSMSGGSALI LAAYYPQQFP YAASLSGFLN DATA SEQUENCE PSESWWPTLI GLAMNDSGGY NANSMWGPSS DPAWKRNDPM VQIPRLVANN DATA SEQUENCE TRIWVYCGNG TPSDLGGDNI PAKFLEGLTL RTNQTFRDTY AADGGRNGVF DATA SEQUENCE NFPPNGTHSW PYWNEQLVAM KADIQHVLNG 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.296 176.300 -0.006 0.000 0.893 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.304 30.300 0.006 0.000 0.687 4 P HA 0.300 nan 4.420 nan 0.000 0.296 4 P C 0.025 177.301 177.300 -0.040 0.000 1.295 4 P CA -0.030 63.052 63.100 -0.031 0.000 0.754 4 P CB 0.200 31.877 31.700 -0.038 0.000 1.311 5 G N -0.682 108.071 108.800 -0.078 0.000 3.380 5 G HA2 0.323 4.283 3.960 0.000 0.000 0.188 5 G HA3 0.323 4.283 3.960 0.000 0.000 0.188 5 G C -0.329 174.445 174.900 -0.210 0.000 1.892 5 G CA -0.598 44.431 45.100 -0.118 0.000 0.912 5 G HN 0.401 nan 8.290 nan 0.000 0.609 6 L N 2.740 123.723 121.223 -0.399 0.000 2.559 6 L HA 0.196 4.536 4.340 0.000 0.000 0.274 6 L C -1.449 175.245 176.870 -0.294 0.000 1.205 6 L CA -0.569 53.931 54.840 -0.566 0.000 0.907 6 L CB 0.468 42.152 42.059 -0.624 0.000 1.153 6 L HN 0.254 nan 8.230 nan 0.000 0.490 7 P HA 0.073 nan 4.420 nan 0.000 0.218 7 P C -0.504 176.674 177.300 -0.204 0.000 1.793 7 P CA -0.185 62.835 63.100 -0.133 0.000 0.941 7 P CB 0.056 31.729 31.700 -0.046 0.000 1.919 8 V N 1.534 121.270 119.914 -0.296 0.000 2.521 8 V HA 0.087 4.207 4.120 0.000 0.000 0.286 8 V C 0.896 176.897 176.094 -0.154 0.000 1.034 8 V CA 0.235 62.285 62.300 -0.416 0.000 1.045 8 V CB 0.446 31.914 31.823 -0.591 0.000 0.974 8 V HN 0.323 nan 8.190 nan 0.000 0.480 9 E N 3.030 123.206 120.200 -0.041 0.000 2.281 9 E HA 0.510 4.860 4.350 0.000 0.000 0.262 9 E C -1.609 175.123 176.600 0.221 0.000 0.933 9 E CA -0.819 55.662 56.400 0.134 0.000 0.809 9 E CB 2.642 32.485 29.700 0.239 0.000 1.242 9 E HN 0.643 nan 8.360 nan 0.000 0.418 10 Y N 1.649 122.015 120.300 0.109 0.000 2.332 10 Y HA 0.369 4.919 4.550 0.000 0.000 0.326 10 Y C -1.468 174.475 175.900 0.071 0.000 0.978 10 Y CA -0.568 57.595 58.100 0.105 0.000 1.205 10 Y CB 0.607 39.125 38.460 0.098 0.000 1.131 10 Y HN 0.343 nan 8.280 nan 0.000 0.462 11 L N 4.900 126.043 121.223 -0.132 0.000 2.334 11 L HA 0.564 4.904 4.340 0.000 0.000 0.272 11 L C -0.733 175.986 176.870 -0.252 0.000 1.020 11 L CA -1.165 53.603 54.840 -0.120 0.000 0.812 11 L CB 1.650 43.620 42.059 -0.149 0.000 1.264 11 L HN 0.425 nan 8.230 nan 0.000 0.439 12 Q N 2.471 122.132 119.800 -0.230 0.000 2.357 12 Q HA 0.414 4.755 4.340 0.000 0.000 0.266 12 Q C -1.111 174.591 176.000 -0.496 0.000 1.021 12 Q CA -0.440 55.209 55.803 -0.258 0.000 0.784 12 Q CB 2.485 31.159 28.738 -0.106 0.000 1.243 12 Q HN 0.340 nan 8.270 nan 0.000 0.465 13 V N 4.609 124.178 119.914 -0.575 0.000 2.347 13 V HA 0.318 4.438 4.120 0.000 0.000 0.280 13 V C -2.217 173.643 176.094 -0.390 0.000 1.021 13 V CA -2.077 59.734 62.300 -0.813 0.000 0.847 13 V CB 1.506 32.918 31.823 -0.684 0.000 0.990 13 V HN 0.505 nan 8.190 nan 0.000 0.444 14 P HA 0.113 nan 4.420 nan 0.000 0.268 14 P C -0.406 176.863 177.300 -0.051 0.000 1.204 14 P CA 0.240 63.258 63.100 -0.136 0.000 0.768 14 P CB 0.650 32.324 31.700 -0.043 0.000 0.842 15 S N 2.417 118.061 115.700 -0.092 0.000 2.594 15 S HA 0.510 4.980 4.470 0.000 0.000 0.322 15 S C 1.148 175.719 174.600 -0.049 0.000 1.085 15 S CA -0.326 57.852 58.200 -0.038 0.000 1.116 15 S CB 0.100 63.167 63.200 -0.221 0.000 0.979 15 S HN 0.381 nan 8.310 nan 0.000 0.465 16 A N 3.984 126.806 122.820 0.003 0.000 1.902 16 A HA -0.045 4.275 4.320 0.000 0.000 0.217 16 A C 2.338 179.923 177.584 0.001 0.000 1.181 16 A CA 2.047 54.084 52.037 0.000 0.000 0.623 16 A CB -1.140 17.873 19.000 0.022 0.000 0.818 16 A HN 1.229 nan 8.150 nan 0.000 0.443 17 S N -0.704 115.008 115.700 0.020 0.000 2.399 17 S HA -0.065 4.405 4.470 0.000 0.000 0.231 17 S C 1.662 176.279 174.600 0.029 0.000 1.022 17 S CA 1.638 59.861 58.200 0.039 0.000 0.983 17 S CB -0.407 62.833 63.200 0.066 0.000 0.803 17 S HN 0.504 nan 8.310 nan 0.000 0.480 18 M N 0.668 120.243 119.600 -0.041 0.000 2.371 18 M HA 0.306 4.786 4.480 0.000 0.000 0.246 18 M C 1.203 177.385 176.300 -0.197 0.000 1.103 18 M CA 0.356 55.617 55.300 -0.065 0.000 1.010 18 M CB 0.476 32.988 32.600 -0.148 0.000 1.457 18 M HN 0.520 nan 8.290 nan 0.000 0.486 19 G N 3.574 112.290 108.800 -0.140 0.000 2.305 19 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 19 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 19 G C -0.046 174.726 174.900 -0.213 0.000 1.036 19 G CA 0.797 45.811 45.100 -0.144 0.000 0.887 19 G HN 0.622 nan 8.290 nan 0.000 0.505 20 R N -2.094 118.258 120.500 -0.247 0.000 2.741 20 R HA 0.503 4.843 4.340 0.000 0.000 0.276 20 R C -2.010 174.135 176.300 -0.260 0.000 1.028 20 R CA -1.092 54.850 56.100 -0.262 0.000 0.865 20 R CB 0.375 30.453 30.300 -0.371 0.000 1.268 20 R HN -0.041 nan 8.270 nan 0.000 0.475 21 D N 1.197 121.460 120.400 -0.228 0.000 2.264 21 D HA 0.344 4.984 4.640 0.000 0.000 0.250 21 D C -0.065 176.051 176.300 -0.307 0.000 1.113 21 D CA -0.134 53.722 54.000 -0.240 0.000 0.871 21 D CB 0.995 41.691 40.800 -0.175 0.000 1.167 21 D HN 0.277 nan 8.370 nan 0.000 0.447 22 I N 2.239 122.559 120.570 -0.416 0.000 2.353 22 I HA 0.164 4.334 4.170 0.000 0.000 0.293 22 I C 0.506 176.434 176.117 -0.315 0.000 0.992 22 I CA -0.784 60.220 61.300 -0.492 0.000 1.268 22 I CB 0.992 38.309 38.000 -1.139 0.000 1.387 22 I HN 0.007 nan 8.210 nan 0.000 0.478 23 K N 4.514 124.784 120.400 -0.216 0.000 2.270 23 K HA 0.537 4.857 4.320 0.000 0.000 0.276 23 K C -0.696 175.746 176.600 -0.265 0.000 1.023 23 K CA -0.242 55.876 56.287 -0.281 0.000 0.955 23 K CB 0.972 33.326 32.500 -0.244 0.000 0.975 23 K HN 0.337 nan 8.250 nan 0.000 0.471 24 V N 3.114 122.802 119.914 -0.378 0.000 2.612 24 V HA 0.196 4.316 4.120 0.000 0.000 0.301 24 V C -0.748 175.227 176.094 -0.199 0.000 1.059 24 V CA -1.025 61.164 62.300 -0.186 0.000 0.886 24 V CB 1.607 33.374 31.823 -0.094 0.000 1.007 24 V HN 0.668 nan 8.190 nan 0.000 0.426 25 Q N 3.657 123.443 119.800 -0.024 0.000 2.293 25 Q HA 0.657 4.997 4.340 0.000 0.000 0.251 25 Q C -1.207 175.017 176.000 0.373 0.000 0.930 25 Q CA -0.221 55.698 55.803 0.194 0.000 0.893 25 Q CB 2.046 31.047 28.738 0.439 0.000 1.215 25 Q HN 0.623 nan 8.270 nan 0.000 0.425 26 F N 1.313 121.343 119.950 0.134 0.000 2.596 26 F HA 0.234 4.761 4.527 -0.000 0.000 0.311 26 F C -1.494 174.308 175.800 0.004 0.000 1.116 26 F CA -0.556 57.512 58.000 0.113 0.000 0.957 26 F CB 1.959 40.997 39.000 0.064 0.000 1.250 26 F HN 0.442 nan 8.300 nan 0.000 0.444 27 Q N 4.332 123.684 119.800 -0.747 0.000 2.397 27 Q HA 0.502 4.842 4.340 0.000 0.000 0.260 27 Q C -0.551 174.859 176.000 -0.983 0.000 1.002 27 Q CA -0.756 54.630 55.803 -0.695 0.000 0.716 27 Q CB 1.509 30.053 28.738 -0.323 0.000 1.258 27 Q HN 1.028 nan 8.270 nan 0.000 0.477 28 G N 0.985 109.165 108.800 -1.033 0.000 2.406 28 G HA2 0.451 4.411 3.960 0.000 0.000 0.251 28 G HA3 0.451 4.411 3.960 0.000 0.000 0.251 28 G C 0.447 175.240 174.900 -0.178 0.000 1.271 28 G CA 0.204 44.983 45.100 -0.535 0.000 0.859 28 G HN 0.725 nan 8.290 nan 0.000 0.540 29 G N -0.021 108.730 108.800 -0.082 0.000 5.364 29 G HA2 0.625 4.585 3.960 0.000 0.000 0.220 29 G HA3 0.625 4.585 3.960 0.000 0.000 0.220 29 G C 0.157 175.047 174.900 -0.017 0.000 0.838 29 G CA 0.674 45.753 45.100 -0.035 0.000 0.727 29 G HN 1.750 nan 8.290 nan 0.000 0.303 30 G N 0.007 108.807 108.800 -0.000 0.000 2.350 30 G HA2 0.436 4.396 3.960 0.000 0.000 0.305 30 G HA3 0.436 4.396 3.960 0.000 0.000 0.305 30 G C -2.234 172.647 174.900 -0.031 0.000 1.479 30 G CA 0.075 45.165 45.100 -0.017 0.000 0.949 30 G HN -0.045 nan 8.290 nan 0.000 0.651 31 P HA -0.004 nan 4.420 nan 0.000 0.223 31 P C 0.129 177.234 177.300 -0.326 0.000 1.151 31 P CA 0.963 63.913 63.100 -0.251 0.000 0.787 31 P CB 0.095 31.573 31.700 -0.370 0.000 0.788 32 H N 0.136 119.242 119.070 0.060 0.000 2.499 32 H HA 0.663 5.219 4.556 0.000 0.000 0.340 32 H C -0.023 175.367 175.328 0.102 0.000 1.148 32 H CA -0.781 55.311 56.048 0.072 0.000 1.215 32 H CB 1.913 31.698 29.762 0.040 0.000 1.529 32 H HN 0.035 nan 8.280 nan 0.000 0.510 33 A N 1.759 124.749 122.820 0.284 0.000 2.469 33 A HA 0.548 4.868 4.320 0.000 0.000 0.299 33 A C -0.880 176.861 177.584 0.261 0.000 1.098 33 A CA -0.672 51.516 52.037 0.251 0.000 0.737 33 A CB 1.407 20.580 19.000 0.290 0.000 1.312 33 A HN 0.393 nan 8.150 nan 0.000 0.414 34 V N 1.935 121.931 119.914 0.137 0.000 2.370 34 V HA 0.275 4.395 4.120 0.000 0.000 0.279 34 V C -1.238 174.920 176.094 0.107 0.000 1.029 34 V CA -0.274 62.045 62.300 0.031 0.000 0.870 34 V CB 0.503 32.178 31.823 -0.247 0.000 0.984 34 V HN 0.670 nan 8.190 nan 0.000 0.451 35 Y N 5.364 125.614 120.300 -0.083 0.000 2.425 35 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 35 Y C 0.314 176.059 175.900 -0.258 0.000 0.976 35 Y CA -1.038 57.007 58.100 -0.093 0.000 1.190 35 Y CB 0.797 39.256 38.460 -0.001 0.000 1.136 35 Y HN 0.438 nan 8.280 nan 0.000 0.517 36 L N 6.144 127.243 121.223 -0.208 0.000 2.270 36 L HA 0.342 4.682 4.340 0.000 0.000 0.286 36 L C -0.377 176.428 176.870 -0.108 0.000 1.059 36 L CA -0.238 54.344 54.840 -0.429 0.000 0.839 36 L CB 0.173 41.692 42.059 -0.901 0.000 1.221 36 L HN 0.447 nan 8.230 nan 0.000 0.431 37 L N 2.086 123.283 121.223 -0.043 0.000 2.395 37 L HA 0.330 4.670 4.340 0.000 0.000 0.269 37 L C 0.373 177.402 176.870 0.264 0.000 1.133 37 L CA -0.331 54.452 54.840 -0.096 0.000 0.812 37 L CB 0.912 42.711 42.059 -0.434 0.000 1.125 37 L HN 0.484 nan 8.230 nan 0.000 0.452 38 D N 0.442 121.017 120.400 0.293 0.000 2.466 38 D HA 0.384 5.025 4.640 0.000 0.000 0.262 38 D C 0.114 176.472 176.300 0.096 0.000 1.177 38 D CA -0.121 54.038 54.000 0.266 0.000 1.035 38 D CB 1.722 42.656 40.800 0.223 0.000 1.105 38 D HN 0.555 nan 8.370 nan 0.000 0.551 39 G N -0.327 108.483 108.800 0.017 0.000 2.525 39 G HA2 0.216 4.176 3.960 0.000 0.000 0.287 39 G HA3 0.216 4.176 3.960 0.000 0.000 0.287 39 G C 0.789 175.607 174.900 -0.137 0.000 1.350 39 G CA -0.395 44.630 45.100 -0.123 0.000 1.039 39 G HN 0.446 nan 8.290 nan 0.000 0.513 40 L N -0.739 120.402 121.223 -0.136 0.000 2.131 40 L HA 0.049 4.389 4.340 0.000 0.000 0.210 40 L C 2.462 179.277 176.870 -0.090 0.000 1.092 40 L CA 1.460 56.200 54.840 -0.167 0.000 0.759 40 L CB -0.139 41.875 42.059 -0.076 0.000 0.903 40 L HN 0.444 nan 8.230 nan 0.000 0.435 41 R N 0.146 120.650 120.500 0.006 0.000 2.555 41 R HA 0.346 4.686 4.340 0.000 0.000 0.272 41 R C 0.515 176.838 176.300 0.038 0.000 1.089 41 R CA 0.239 56.367 56.100 0.047 0.000 1.126 41 R CB -0.389 29.976 30.300 0.108 0.000 1.250 41 R HN 0.312 nan 8.270 nan 0.000 0.551 42 A N 1.696 124.500 122.820 -0.026 0.000 2.580 42 A HA -0.096 4.224 4.320 0.000 0.000 0.244 42 A C 0.245 177.833 177.584 0.007 0.000 1.045 42 A CA 0.511 52.535 52.037 -0.021 0.000 0.761 42 A CB 0.154 19.064 19.000 -0.149 0.000 0.962 42 A HN 0.375 nan 8.150 nan 0.000 0.512 43 Q N 0.790 120.619 119.800 0.049 0.000 2.199 43 Q HA 0.221 4.561 4.340 0.000 0.000 0.232 43 Q C -0.326 175.709 176.000 0.059 0.000 0.969 43 Q CA -0.790 55.050 55.803 0.062 0.000 0.925 43 Q CB 0.830 29.617 28.738 0.081 0.000 1.198 43 Q HN 0.734 nan 8.270 nan 0.000 0.494 44 D N 0.235 120.670 120.400 0.058 0.000 2.349 44 D HA -0.080 4.560 4.640 0.000 0.000 0.215 44 D C 0.625 176.933 176.300 0.013 0.000 1.016 44 D CA 0.576 54.607 54.000 0.051 0.000 0.870 44 D CB 0.267 41.101 40.800 0.058 0.000 0.917 44 D HN 0.511 nan 8.370 nan 0.000 0.524 45 D N -1.059 119.331 120.400 -0.016 0.000 2.369 45 D HA -0.088 4.552 4.640 0.000 0.000 0.231 45 D C 0.135 176.141 176.300 -0.491 0.000 0.967 45 D CA 0.621 54.503 54.000 -0.197 0.000 0.905 45 D CB -0.083 40.665 40.800 -0.087 0.000 1.044 45 D HN 0.108 nan 8.370 nan 0.000 0.487 46 Y N -0.290 120.106 120.300 0.160 0.000 2.534 46 Y HA 0.293 4.843 4.550 -0.000 0.000 0.345 46 Y C 0.082 176.047 175.900 0.108 0.000 1.031 46 Y CA -1.376 56.830 58.100 0.176 0.000 1.022 46 Y CB 1.341 39.877 38.460 0.127 0.000 1.292 46 Y HN -0.145 nan 8.280 nan 0.000 0.459 47 N N 0.652 119.512 118.700 0.267 0.000 2.518 47 N HA 0.045 4.785 4.740 0.000 0.000 0.266 47 N C 1.088 176.645 175.510 0.078 0.000 1.196 47 N CA 0.869 54.027 53.050 0.181 0.000 0.947 47 N CB 1.822 40.434 38.487 0.208 0.000 1.098 47 N HN 1.008 nan 8.380 nan 0.000 0.450 48 G N 2.157 110.946 108.800 -0.018 0.000 2.462 48 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 48 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 48 G C 1.085 175.437 174.900 -0.915 0.000 1.121 48 G CA 0.290 45.120 45.100 -0.450 0.000 0.758 48 G HN 0.758 nan 8.290 nan 0.000 0.559 49 W N 0.305 121.365 121.300 -0.401 0.000 2.363 49 W HA 0.070 4.730 4.660 0.001 0.000 0.296 49 W C 2.178 178.498 176.519 -0.332 0.000 1.212 49 W CA 0.948 58.103 57.345 -0.316 0.000 1.260 49 W CB 0.018 29.386 29.460 -0.153 0.000 1.131 49 W HN 0.186 nan 8.180 nan 0.000 0.530 50 D N -0.281 120.098 120.400 -0.035 0.000 2.249 50 D HA -0.074 4.567 4.640 0.000 0.000 0.205 50 D C 1.875 178.116 176.300 -0.098 0.000 0.962 50 D CA 0.965 54.952 54.000 -0.022 0.000 0.860 50 D CB -0.150 40.739 40.800 0.148 0.000 0.955 50 D HN 0.075 nan 8.370 nan 0.000 0.505 51 I N 0.244 120.701 120.570 -0.187 0.000 2.353 51 I HA -0.128 4.042 4.170 0.000 0.000 0.248 51 I C 1.497 177.430 176.117 -0.307 0.000 1.119 51 I CA 0.795 61.958 61.300 -0.229 0.000 1.417 51 I CB -0.045 37.819 38.000 -0.226 0.000 1.078 51 I HN 0.019 nan 8.210 nan 0.000 0.421 52 N N -0.242 118.153 118.700 -0.508 0.000 2.184 52 N HA 0.080 4.820 4.740 0.000 0.000 0.206 52 N C 0.370 175.742 175.510 -0.230 0.000 1.151 52 N CA 0.453 53.214 53.050 -0.482 0.000 0.878 52 N CB 1.025 38.861 38.487 -1.085 0.000 1.014 52 N HN 0.382 nan 8.380 nan 0.000 0.512 53 T N -2.199 112.272 114.554 -0.137 0.000 2.816 53 T HA 0.448 4.798 4.350 0.000 0.000 0.299 53 T C -2.951 171.777 174.700 0.046 0.000 1.230 53 T CA -1.397 60.719 62.100 0.025 0.000 1.007 53 T CB 2.561 71.554 68.868 0.208 0.000 1.289 53 T HN -0.286 nan 8.240 nan 0.000 0.508 54 P HA 0.415 nan 4.420 nan 0.000 0.236 54 P C 1.046 178.410 177.300 0.107 0.000 1.749 54 P CA -0.302 62.847 63.100 0.082 0.000 0.994 54 P CB -0.299 31.443 31.700 0.071 0.000 1.599 55 A N -0.324 122.542 122.820 0.077 0.000 1.917 55 A HA -0.217 4.103 4.320 0.000 0.000 0.219 55 A C 1.829 179.419 177.584 0.010 0.000 1.182 55 A CA 1.531 53.562 52.037 -0.009 0.000 0.633 55 A CB -1.683 17.205 19.000 -0.186 0.000 0.819 55 A HN 0.205 nan 8.150 nan 0.000 0.448 56 F N -0.481 119.494 119.950 0.042 0.000 2.134 56 F HA -0.166 4.361 4.527 0.000 0.000 0.299 56 F C 2.503 178.349 175.800 0.077 0.000 1.097 56 F CA 1.552 59.570 58.000 0.031 0.000 1.264 56 F CB -0.117 38.875 39.000 -0.013 0.000 1.001 56 F HN 0.370 nan 8.300 nan 0.000 0.479 57 E N 0.667 121.017 120.200 0.249 0.000 2.110 57 E HA -0.236 4.114 4.350 0.000 0.000 0.193 57 E C 1.845 178.563 176.600 0.196 0.000 0.988 57 E CA 1.441 57.943 56.400 0.170 0.000 0.804 57 E CB -0.067 29.693 29.700 0.101 0.000 0.745 57 E HN 0.497 nan 8.360 nan 0.000 0.458 58 E N -0.898 119.419 120.200 0.195 0.000 2.150 58 E HA -0.167 4.183 4.350 0.000 0.000 0.193 58 E C 1.111 177.791 176.600 0.133 0.000 0.985 58 E CA 0.879 57.378 56.400 0.165 0.000 0.814 58 E CB 0.054 29.879 29.700 0.208 0.000 0.752 58 E HN 0.364 nan 8.360 nan 0.000 0.466 59 Y N -1.209 119.121 120.300 0.050 0.000 2.458 59 Y HA 0.105 4.655 4.550 0.000 0.000 0.256 59 Y C 0.020 175.971 175.900 0.086 0.000 1.159 59 Y CA -0.727 57.388 58.100 0.025 0.000 1.261 59 Y CB -0.020 38.423 38.460 -0.029 0.000 1.119 59 Y HN 0.025 nan 8.280 nan 0.000 0.524 60 Y N 2.246 122.605 120.300 0.099 0.000 2.620 60 Y HA -0.003 4.548 4.550 0.000 0.000 0.330 60 Y C 0.875 176.769 175.900 -0.010 0.000 1.186 60 Y CA 0.059 58.183 58.100 0.039 0.000 1.467 60 Y CB 0.238 38.716 38.460 0.030 0.000 1.262 60 Y HN 0.359 nan 8.280 nan 0.000 0.550 61 Q N 1.978 121.497 119.800 -0.470 0.000 2.489 61 Q HA -0.266 4.074 4.340 0.000 0.000 0.259 61 Q C 1.100 176.965 176.000 -0.226 0.000 0.934 61 Q CA 0.800 56.332 55.803 -0.451 0.000 1.131 61 Q CB -1.812 26.565 28.738 -0.602 0.000 1.472 61 Q HN 0.829 nan 8.270 nan 0.000 0.560 62 S N -1.822 113.788 115.700 -0.151 0.000 2.558 62 S HA 0.304 4.774 4.470 0.000 0.000 0.217 62 S C 1.498 176.042 174.600 -0.093 0.000 0.975 62 S CA 0.792 58.903 58.200 -0.148 0.000 0.912 62 S CB 0.838 63.921 63.200 -0.195 0.000 0.776 62 S HN 1.088 nan 8.310 nan 0.000 0.526 63 G N 0.498 109.256 108.800 -0.071 0.000 2.176 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 63 G C -0.187 174.715 174.900 0.005 0.000 0.979 63 G CA 0.329 45.406 45.100 -0.038 0.000 0.641 63 G HN 0.552 nan 8.290 nan 0.000 0.530 64 L N 0.917 122.156 121.223 0.027 0.000 2.362 64 L HA 0.699 5.039 4.340 0.000 0.000 0.271 64 L C 0.490 177.400 176.870 0.067 0.000 1.002 64 L CA -0.964 53.922 54.840 0.076 0.000 0.818 64 L CB 2.167 44.302 42.059 0.127 0.000 1.298 64 L HN 0.068 nan 8.230 nan 0.000 0.420 65 S N 0.817 116.553 115.700 0.060 0.000 2.617 65 S HA 0.563 5.033 4.470 0.000 0.000 0.269 65 S C -0.335 174.274 174.600 0.015 0.000 1.292 65 S CA -0.542 57.653 58.200 -0.008 0.000 1.010 65 S CB 1.651 64.898 63.200 0.078 0.000 0.944 65 S HN 0.295 nan 8.310 nan 0.000 0.536 66 V N 3.065 122.946 119.914 -0.055 0.000 2.487 66 V HA 0.497 4.617 4.120 0.000 0.000 0.298 66 V C -0.620 175.523 176.094 0.081 0.000 1.028 66 V CA -0.478 61.814 62.300 -0.014 0.000 0.860 66 V CB 1.355 33.198 31.823 0.034 0.000 0.991 66 V HN 0.709 nan 8.190 nan 0.000 0.427 67 I N 5.540 126.135 120.570 0.042 0.000 2.418 67 I HA 0.502 4.673 4.170 0.000 0.000 0.287 67 I C -0.399 175.708 176.117 -0.018 0.000 1.008 67 I CA -0.312 61.036 61.300 0.080 0.000 1.104 67 I CB 1.792 39.700 38.000 -0.153 0.000 1.264 67 I HN 0.441 nan 8.210 nan 0.000 0.438 68 M N 8.022 127.666 119.600 0.072 0.000 2.006 68 M HA 0.378 4.858 4.480 0.000 0.000 0.314 68 M C -2.658 173.709 176.300 0.112 0.000 0.926 68 M CA -1.627 53.705 55.300 0.053 0.000 0.906 68 M CB 1.323 33.960 32.600 0.061 0.000 1.422 68 M HN 0.096 nan 8.290 nan 0.000 0.397 69 P HA 0.143 nan 4.420 nan 0.000 0.271 69 P C -0.739 176.696 177.300 0.225 0.000 1.218 69 P CA -0.278 62.976 63.100 0.257 0.000 0.780 69 P CB 0.797 32.779 31.700 0.470 0.000 0.901 70 V N 2.681 122.716 119.914 0.202 0.000 2.483 70 V HA 0.785 4.905 4.120 0.000 0.000 0.295 70 V C 0.752 176.963 176.094 0.194 0.000 1.035 70 V CA 0.607 62.990 62.300 0.139 0.000 0.896 70 V CB 0.603 32.445 31.823 0.030 0.000 0.986 70 V HN 1.025 nan 8.190 nan 0.000 0.447 71 G N 3.027 111.884 108.800 0.094 0.000 2.526 71 G HA2 0.426 4.386 3.960 0.000 0.000 0.250 71 G HA3 0.426 4.386 3.960 0.000 0.000 0.250 71 G C 0.546 175.327 174.900 -0.198 0.000 1.289 71 G CA -0.246 44.900 45.100 0.076 0.000 0.947 71 G HN 2.211 nan 8.290 nan 0.000 0.517 72 G N -1.063 107.644 108.800 -0.155 0.000 2.171 72 G HA2 0.056 4.016 3.960 0.000 0.000 0.238 72 G HA3 0.056 4.016 3.960 0.000 0.000 0.238 72 G C 0.464 174.895 174.900 -0.782 0.000 1.039 72 G CA 1.480 46.101 45.100 -0.800 0.000 0.759 72 G HN 1.731 nan 8.290 nan 0.000 0.501 73 Q N -0.076 119.502 119.800 -0.370 0.000 2.304 73 Q HA 0.306 4.646 4.340 0.000 0.000 0.315 73 Q C 1.316 176.966 176.000 -0.582 0.000 1.075 73 Q CA 1.070 56.668 55.803 -0.342 0.000 0.988 73 Q CB -0.029 28.654 28.738 -0.091 0.000 1.146 73 Q HN 0.963 nan 8.270 nan 0.000 0.383 74 S N 1.237 116.677 115.700 -0.433 0.000 3.402 74 S HA -0.242 4.228 4.470 0.000 0.000 0.329 74 S C 0.824 175.301 174.600 -0.206 0.000 1.194 74 S CA 1.020 59.049 58.200 -0.285 0.000 0.951 74 S CB -1.646 61.472 63.200 -0.136 0.000 0.975 74 S HN 0.919 nan 8.310 nan 0.000 0.574 75 S N -0.234 115.118 115.700 -0.580 0.000 2.496 75 S HA 0.204 4.674 4.470 0.000 0.000 0.224 75 S C 0.848 175.405 174.600 -0.072 0.000 0.996 75 S CA 0.607 58.496 58.200 -0.518 0.000 0.927 75 S CB -0.580 61.697 63.200 -1.539 0.000 0.774 75 S HN 0.679 nan 8.310 nan 0.000 0.524 76 F N -0.061 119.640 119.950 -0.417 0.000 3.048 76 F HA -0.285 4.242 4.527 -0.000 0.000 0.287 76 F C 0.173 175.957 175.800 -0.026 0.000 0.796 76 F CA 0.568 58.443 58.000 -0.208 0.000 1.111 76 F CB -2.725 36.123 39.000 -0.254 0.000 1.320 76 F HN 0.305 nan 8.300 nan 0.000 0.430 77 Y N -1.439 118.801 120.300 -0.100 0.000 3.225 77 Y HA -0.319 4.231 4.550 0.000 0.000 0.211 77 Y C 0.964 177.021 175.900 0.262 0.000 1.223 77 Y CA 1.144 59.251 58.100 0.011 0.000 1.284 77 Y CB -1.560 36.891 38.460 -0.015 0.000 1.367 77 Y HN 0.388 nan 8.280 nan 0.000 0.566 78 T N -0.786 114.019 114.554 0.419 0.000 2.910 78 T HA 0.458 4.808 4.350 0.000 0.000 0.287 78 T C -0.654 174.351 174.700 0.509 0.000 1.050 78 T CA -0.851 61.526 62.100 0.461 0.000 1.011 78 T CB 1.242 70.422 68.868 0.520 0.000 1.195 78 T HN 0.031 nan 8.240 nan 0.000 0.540 79 D N 1.632 122.272 120.400 0.401 0.000 2.280 79 D HA 0.333 4.973 4.640 0.000 0.000 0.243 79 D C -0.711 175.810 176.300 0.368 0.000 1.129 79 D CA -0.065 54.159 54.000 0.374 0.000 0.848 79 D CB 0.420 41.356 40.800 0.227 0.000 1.107 79 D HN 0.334 nan 8.370 nan 0.000 0.471 80 W N 1.637 122.994 121.300 0.094 0.000 2.283 80 W HA 0.150 4.810 4.660 -0.000 0.000 0.341 80 W C 1.148 177.697 176.519 0.050 0.000 1.206 80 W CA -0.587 56.778 57.345 0.033 0.000 1.294 80 W CB -0.011 29.509 29.460 0.100 0.000 1.154 80 W HN 0.481 nan 8.180 nan 0.000 0.613 81 Y N 0.335 120.802 120.300 0.278 0.000 2.314 81 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 81 Y C 1.133 177.153 175.900 0.201 0.000 1.129 81 Y CA 1.407 59.625 58.100 0.197 0.000 1.201 81 Y CB 0.004 38.544 38.460 0.135 0.000 0.999 81 Y HN 0.349 nan 8.280 nan 0.000 0.541 82 Q N -1.965 118.082 119.800 0.412 0.000 2.685 82 Q HA 0.424 4.764 4.340 0.000 0.000 0.301 82 Q C -3.213 172.928 176.000 0.235 0.000 0.924 82 Q CA -2.427 53.537 55.803 0.268 0.000 0.755 82 Q CB 2.109 30.971 28.738 0.207 0.000 1.470 82 Q HN -0.268 nan 8.270 nan 0.000 0.434 83 P HA -0.019 nan 4.420 nan 0.000 0.267 83 P C -0.571 176.746 177.300 0.030 0.000 1.200 83 P CA 0.115 63.178 63.100 -0.062 0.000 0.772 83 P CB 0.765 32.417 31.700 -0.080 0.000 0.855 84 S N 2.729 118.394 115.700 -0.057 0.000 2.515 84 S HA 0.000 4.470 4.470 0.000 0.000 0.285 84 S C 0.013 174.622 174.600 0.014 0.000 1.265 84 S CA -0.352 57.914 58.200 0.110 0.000 1.079 84 S CB -0.541 62.678 63.200 0.032 0.000 0.877 84 S HN 0.168 nan 8.310 nan 0.000 0.493 85 Q N 3.441 123.287 119.800 0.076 0.000 2.337 85 Q HA 0.326 4.666 4.340 0.000 0.000 0.255 85 Q C 0.646 176.649 176.000 0.005 0.000 0.997 85 Q CA -0.035 55.786 55.803 0.030 0.000 0.925 85 Q CB 1.000 29.770 28.738 0.053 0.000 1.212 85 Q HN 0.870 nan 8.270 nan 0.000 0.436 86 S N 2.882 118.560 115.700 -0.036 0.000 1.241 86 S HA -0.157 4.313 4.470 0.000 0.000 0.253 86 S C 0.476 175.022 174.600 -0.090 0.000 0.592 86 S CA 0.647 58.819 58.200 -0.048 0.000 0.945 86 S CB -1.065 62.117 63.200 -0.031 0.000 0.842 86 S HN 0.707 nan 8.310 nan 0.000 0.485 87 N N 2.011 120.616 118.700 -0.158 0.000 2.268 87 N HA 0.402 5.142 4.740 0.000 0.000 0.204 87 N C 1.146 176.545 175.510 -0.186 0.000 1.124 87 N CA 1.348 54.274 53.050 -0.207 0.000 0.838 87 N CB 0.042 38.309 38.487 -0.366 0.000 0.994 87 N HN 1.280 nan 8.380 nan 0.000 0.489 88 G N 0.053 108.768 108.800 -0.141 0.000 2.155 88 G HA2 -0.391 3.569 3.960 0.000 0.000 0.257 88 G HA3 -0.391 3.569 3.960 0.000 0.000 0.257 88 G C -0.191 174.633 174.900 -0.126 0.000 0.983 88 G CA 0.354 45.389 45.100 -0.107 0.000 0.676 88 G HN 0.722 nan 8.290 nan 0.000 0.528 89 Q N 0.532 120.209 119.800 -0.206 0.000 2.283 89 Q HA 0.100 4.440 4.340 0.000 0.000 0.301 89 Q C 1.479 177.383 176.000 -0.159 0.000 1.063 89 Q CA 1.010 56.661 55.803 -0.253 0.000 0.952 89 Q CB -0.047 28.416 28.738 -0.459 0.000 1.166 89 Q HN 0.773 nan 8.270 nan 0.000 0.381 90 N N 3.509 122.188 118.700 -0.034 0.000 2.279 90 N HA 0.098 4.839 4.740 0.000 0.000 0.226 90 N C -0.946 174.651 175.510 0.145 0.000 1.126 90 N CA -0.339 52.739 53.050 0.045 0.000 0.846 90 N CB 0.271 38.794 38.487 0.061 0.000 1.050 90 N HN 0.541 nan 8.380 nan 0.000 0.502 91 Y N -2.744 117.487 120.300 -0.114 0.000 2.725 91 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 91 Y C -1.338 174.486 175.900 -0.127 0.000 1.242 91 Y CA -1.320 56.722 58.100 -0.095 0.000 1.059 91 Y CB 0.822 39.224 38.460 -0.097 0.000 1.306 91 Y HN -0.271 nan 8.280 nan 0.000 0.454 92 T N 2.065 116.594 114.554 -0.041 0.000 2.767 92 T HA 0.315 4.665 4.350 0.000 0.000 0.284 92 T C -1.157 173.519 174.700 -0.041 0.000 0.973 92 T CA -0.400 61.636 62.100 -0.106 0.000 0.996 92 T CB 0.037 68.963 68.868 0.096 0.000 0.927 92 T HN 0.412 nan 8.240 nan 0.000 0.456 93 Y N 2.895 122.975 120.300 -0.366 0.000 2.620 93 Y HA 0.178 4.728 4.550 -0.000 0.000 0.330 93 Y C 1.263 177.203 175.900 0.068 0.000 1.186 93 Y CA -0.141 57.830 58.100 -0.216 0.000 1.467 93 Y CB 0.443 38.523 38.460 -0.633 0.000 1.262 93 Y HN 0.317 nan 8.280 nan 0.000 0.550 94 K N 4.023 124.579 120.400 0.261 0.000 3.253 94 K HA 0.047 4.367 4.320 0.000 0.000 0.174 94 K C -0.013 176.702 176.600 0.191 0.000 1.071 94 K CA -0.270 56.153 56.287 0.226 0.000 0.836 94 K CB -0.147 32.447 32.500 0.156 0.000 0.922 94 K HN 0.824 nan 8.250 nan 0.000 0.565 95 W N 1.156 122.572 121.300 0.193 0.000 2.467 95 W HA -0.032 4.628 4.660 0.000 0.000 0.275 95 W C 2.048 178.736 176.519 0.282 0.000 1.239 95 W CA 0.956 58.444 57.345 0.238 0.000 1.266 95 W CB 0.399 29.945 29.460 0.143 0.000 1.112 95 W HN 0.490 nan 8.180 nan 0.000 0.576 96 E N -0.478 119.978 120.200 0.427 0.000 2.072 96 E HA -0.176 4.174 4.350 0.000 0.000 0.191 96 E C 1.890 178.584 176.600 0.157 0.000 0.985 96 E CA 1.832 58.399 56.400 0.278 0.000 0.801 96 E CB -0.157 29.694 29.700 0.250 0.000 0.750 96 E HN 0.028 nan 8.360 nan 0.000 0.452 97 T N 0.594 115.250 114.554 0.171 0.000 2.746 97 T HA -0.164 4.186 4.350 0.000 0.000 0.267 97 T C 1.338 176.091 174.700 0.089 0.000 1.039 97 T CA 1.283 63.449 62.100 0.111 0.000 1.142 97 T CB -0.409 68.533 68.868 0.123 0.000 0.866 97 T HN 0.240 nan 8.240 nan 0.000 0.444 98 F N 1.580 121.514 119.950 -0.027 0.000 2.102 98 F HA 0.031 4.559 4.527 0.000 0.000 0.298 98 F C 1.870 177.675 175.800 0.009 0.000 1.105 98 F CA 1.138 59.079 58.000 -0.098 0.000 1.239 98 F CB -0.433 38.359 39.000 -0.346 0.000 0.991 98 F HN 0.047 nan 8.300 nan 0.000 0.474 99 L N -0.325 120.937 121.223 0.064 0.000 2.217 99 L HA -0.124 4.216 4.340 0.000 0.000 0.211 99 L C 2.207 179.095 176.870 0.029 0.000 1.107 99 L CA 1.615 56.502 54.840 0.078 0.000 0.783 99 L CB -0.872 41.386 42.059 0.332 0.000 0.919 99 L HN 0.353 nan 8.230 nan 0.000 0.442 100 T N -4.532 109.964 114.554 -0.098 0.000 3.014 100 T HA 0.151 4.501 4.350 0.000 0.000 0.250 100 T C 1.746 176.361 174.700 -0.142 0.000 1.060 100 T CA -0.148 61.814 62.100 -0.231 0.000 1.040 100 T CB 0.416 68.854 68.868 -0.717 0.000 0.971 100 T HN 0.228 nan 8.240 nan 0.000 0.497 101 R N 0.510 120.945 120.500 -0.108 0.000 3.275 101 R HA 0.333 4.673 4.340 0.000 0.000 0.154 101 R C 2.280 178.528 176.300 -0.086 0.000 0.843 101 R CA 0.262 56.327 56.100 -0.058 0.000 1.027 101 R CB 0.271 30.569 30.300 -0.004 0.000 1.423 101 R HN 0.262 nan 8.270 nan 0.000 0.530 102 E N 1.445 121.569 120.200 -0.126 0.000 2.031 102 E HA -0.183 4.167 4.350 0.000 0.000 0.193 102 E C 1.974 178.425 176.600 -0.249 0.000 0.994 102 E CA 1.499 57.820 56.400 -0.132 0.000 0.800 102 E CB -0.000 29.677 29.700 -0.038 0.000 0.752 102 E HN 0.169 nan 8.360 nan 0.000 0.447 103 M N 1.051 120.268 119.600 -0.639 0.000 2.099 103 M HA -0.072 4.408 4.480 0.000 0.000 0.262 103 M C -0.939 175.241 176.300 -0.201 0.000 1.067 103 M CA 1.429 56.363 55.300 -0.610 0.000 1.124 103 M CB -0.675 31.259 32.600 -1.111 0.000 1.353 103 M HN -0.027 nan 8.290 nan 0.000 0.410 104 P HA -0.076 nan 4.420 nan 0.000 0.218 104 P C 0.974 178.266 177.300 -0.014 0.000 1.149 104 P CA 2.051 65.134 63.100 -0.029 0.000 0.817 104 P CB -0.298 31.399 31.700 -0.006 0.000 0.785 105 A N -0.823 121.989 122.820 -0.013 0.000 1.873 105 A HA -0.158 4.162 4.320 0.000 0.000 0.215 105 A C 2.265 179.869 177.584 0.033 0.000 1.186 105 A CA 1.359 53.399 52.037 0.005 0.000 0.616 105 A CB -1.937 17.071 19.000 0.013 0.000 0.823 105 A HN 0.233 nan 8.150 nan 0.000 0.442 106 W N 0.478 121.703 121.300 -0.126 0.000 2.358 106 W HA -0.102 4.558 4.660 0.001 0.000 0.303 106 W C 1.730 178.157 176.519 -0.152 0.000 1.208 106 W CA 1.715 58.986 57.345 -0.123 0.000 1.274 106 W CB -0.129 29.259 29.460 -0.120 0.000 1.138 106 W HN 0.247 nan 8.180 nan 0.000 0.515 107 L N 0.230 121.558 121.223 0.175 0.000 2.201 107 L HA -0.205 4.135 4.340 0.000 0.000 0.212 107 L C 2.634 179.418 176.870 -0.144 0.000 1.105 107 L CA 1.507 56.340 54.840 -0.013 0.000 0.775 107 L CB -0.848 41.177 42.059 -0.056 0.000 0.913 107 L HN 0.164 nan 8.230 nan 0.000 0.440 108 Q N 0.226 119.964 119.800 -0.102 0.000 2.049 108 Q HA -0.181 4.159 4.340 0.000 0.000 0.198 108 Q C 2.291 178.194 176.000 -0.162 0.000 0.971 108 Q CA 1.584 57.326 55.803 -0.103 0.000 0.833 108 Q CB -0.016 28.684 28.738 -0.064 0.000 0.896 108 Q HN 0.480 nan 8.270 nan 0.000 0.434 109 A N 0.839 123.528 122.820 -0.218 0.000 1.930 109 A HA -0.108 4.212 4.320 0.000 0.000 0.217 109 A C 1.640 178.998 177.584 -0.377 0.000 1.175 109 A CA 1.413 53.288 52.037 -0.270 0.000 0.627 109 A CB -0.237 18.595 19.000 -0.281 0.000 0.815 109 A HN 0.460 nan 8.150 nan 0.000 0.443 110 N N -1.459 116.895 118.700 -0.578 0.000 2.294 110 N HA 0.055 4.795 4.740 0.000 0.000 0.186 110 N C 0.374 175.624 175.510 -0.433 0.000 1.107 110 N CA 0.381 53.028 53.050 -0.672 0.000 0.884 110 N CB 0.473 38.096 38.487 -1.440 0.000 1.030 110 N HN 0.258 nan 8.380 nan 0.000 0.482 111 K N -0.279 119.923 120.400 -0.329 0.000 2.520 111 K HA 0.206 4.526 4.320 0.000 0.000 0.206 111 K C 0.510 177.072 176.600 -0.065 0.000 1.122 111 K CA -0.007 56.168 56.287 -0.187 0.000 1.045 111 K CB 1.361 33.639 32.500 -0.371 0.000 0.932 111 K HN 0.112 nan 8.250 nan 0.000 0.571 112 G N 1.881 110.624 108.800 -0.095 0.000 2.198 112 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 112 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 112 G C 0.062 174.947 174.900 -0.025 0.000 1.025 112 G CA 0.409 45.477 45.100 -0.053 0.000 0.769 112 G HN 0.091 nan 8.290 nan 0.000 0.507 113 V N 0.556 120.457 119.914 -0.022 0.000 2.439 113 V HA 0.616 4.736 4.120 0.000 0.000 0.282 113 V C 1.102 177.194 176.094 -0.004 0.000 1.039 113 V CA 0.100 62.411 62.300 0.018 0.000 0.913 113 V CB 1.687 33.551 31.823 0.068 0.000 0.983 113 V HN 0.557 nan 8.190 nan 0.000 0.460 114 S N 5.840 121.530 115.700 -0.017 0.000 2.533 114 S HA 0.210 4.680 4.470 0.000 0.000 0.282 114 S C -1.462 173.169 174.600 0.052 0.000 1.304 114 S CA -0.883 57.321 58.200 0.007 0.000 1.063 114 S CB 1.013 64.219 63.200 0.010 0.000 0.881 114 S HN 0.626 nan 8.310 nan 0.000 0.493 115 P HA 0.083 nan 4.420 nan 0.000 0.233 115 P C 0.125 177.394 177.300 -0.051 0.000 1.167 115 P CA 0.562 63.658 63.100 -0.006 0.000 0.770 115 P CB 0.002 31.690 31.700 -0.019 0.000 0.837 116 T N -5.262 109.290 114.554 -0.002 0.000 2.932 116 T HA 0.592 4.942 4.350 0.000 0.000 0.289 116 T C 0.704 175.421 174.700 0.029 0.000 1.039 116 T CA -0.294 61.787 62.100 -0.032 0.000 1.024 116 T CB 1.491 70.354 68.868 -0.008 0.000 1.090 116 T HN 0.111 nan 8.240 nan 0.000 0.496 117 G N 1.882 110.637 108.800 -0.075 0.000 2.212 117 G HA2 -0.183 3.777 3.960 0.000 0.000 0.255 117 G HA3 -0.183 3.777 3.960 0.000 0.000 0.255 117 G C -0.208 174.612 174.900 -0.133 0.000 1.062 117 G CA -0.345 44.653 45.100 -0.170 0.000 0.815 117 G HN 0.914 nan 8.290 nan 0.000 0.497 118 N N -0.311 118.358 118.700 -0.052 0.000 2.592 118 N HA 0.813 5.553 4.740 0.000 0.000 0.292 118 N C 0.019 175.627 175.510 0.163 0.000 1.260 118 N CA 0.140 53.226 53.050 0.060 0.000 0.910 118 N CB 1.782 40.290 38.487 0.034 0.000 1.257 118 N HN 0.773 nan 8.380 nan 0.000 0.569 119 A N -0.270 122.664 122.820 0.189 0.000 2.342 119 A HA 0.758 5.078 4.320 0.000 0.000 0.323 119 A C -0.861 176.773 177.584 0.083 0.000 1.125 119 A CA -0.685 51.457 52.037 0.176 0.000 0.785 119 A CB 0.950 19.920 19.000 -0.049 0.000 1.221 119 A HN 0.639 nan 8.150 nan 0.000 0.463 120 A N 1.867 124.624 122.820 -0.104 0.000 2.271 120 A HA 0.640 4.960 4.320 0.000 0.000 0.317 120 A C -0.779 176.678 177.584 -0.211 0.000 1.245 120 A CA -0.400 51.386 52.037 -0.418 0.000 0.857 120 A CB 0.600 18.988 19.000 -1.020 0.000 1.175 120 A HN 1.103 nan 8.150 nan 0.000 0.512 121 V N 2.796 122.592 119.914 -0.198 0.000 2.407 121 V HA 0.720 4.840 4.120 0.000 0.000 0.291 121 V C 0.633 176.656 176.094 -0.118 0.000 1.018 121 V CA 0.053 62.252 62.300 -0.169 0.000 0.842 121 V CB 1.502 33.148 31.823 -0.294 0.000 0.996 121 V HN 1.161 nan 8.190 nan 0.000 0.426 122 G N 4.935 113.687 108.800 -0.080 0.000 2.569 122 G HA2 0.848 4.808 3.960 0.000 0.000 0.300 122 G HA3 0.848 4.808 3.960 0.000 0.000 0.300 122 G C -1.374 173.440 174.900 -0.144 0.000 1.269 122 G CA -0.659 44.401 45.100 -0.067 0.000 0.959 122 G HN 0.663 nan 8.290 nan 0.000 0.478 123 L N -0.919 120.117 121.223 -0.311 0.000 2.409 123 L HA 0.854 5.194 4.340 0.000 0.000 0.262 123 L C 0.553 176.995 176.870 -0.715 0.000 0.992 123 L CA -0.540 53.837 54.840 -0.772 0.000 0.817 123 L CB 0.386 41.498 42.059 -1.578 0.000 1.350 123 L HN 1.170 nan 8.230 nan 0.000 0.411 124 S N 1.636 116.923 115.700 -0.688 0.000 4.112 124 S HA -0.388 4.082 4.470 0.000 0.000 0.602 124 S C 1.427 176.052 174.600 0.042 0.000 1.939 124 S CA 2.483 60.579 58.200 -0.173 0.000 4.230 124 S CB -1.126 61.956 63.200 -0.197 0.000 0.245 124 S HN 1.111 nan 8.310 nan 0.000 0.530 125 M N 1.468 121.077 119.600 0.015 0.000 2.103 125 M HA -0.191 4.289 4.480 0.000 0.000 0.255 125 M C 1.887 178.049 176.300 -0.231 0.000 1.074 125 M CA 3.430 58.565 55.300 -0.274 0.000 1.090 125 M CB -0.549 31.657 32.600 -0.657 0.000 1.325 125 M HN 0.800 nan 8.290 nan 0.000 0.403 126 S N -1.038 114.566 115.700 -0.160 0.000 2.593 126 S HA 0.148 4.618 4.470 0.000 0.000 0.217 126 S C 1.721 176.285 174.600 -0.060 0.000 0.966 126 S CA 0.201 58.383 58.200 -0.031 0.000 0.914 126 S CB -0.586 62.659 63.200 0.075 0.000 0.776 126 S HN 0.645 nan 8.310 nan 0.000 0.523 127 G N 2.146 110.882 108.800 -0.107 0.000 2.421 127 G HA2 0.024 3.985 3.960 0.000 0.000 0.216 127 G HA3 0.024 3.985 3.960 0.000 0.000 0.216 127 G C 1.377 176.234 174.900 -0.073 0.000 1.171 127 G CA 0.553 45.580 45.100 -0.122 0.000 0.775 127 G HN 0.612 nan 8.290 nan 0.000 0.543 128 G N 0.594 109.398 108.800 0.006 0.000 2.422 128 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 128 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 128 G C 2.133 177.099 174.900 0.110 0.000 1.146 128 G CA 1.450 46.588 45.100 0.064 0.000 0.769 128 G HN 0.423 nan 8.290 nan 0.000 0.547 129 S N 1.297 117.087 115.700 0.150 0.000 2.370 129 S HA -0.098 4.372 4.470 0.000 0.000 0.226 129 S C 2.783 177.397 174.600 0.024 0.000 1.033 129 S CA 1.322 59.618 58.200 0.161 0.000 1.011 129 S CB -0.461 62.859 63.200 0.201 0.000 0.852 129 S HN 0.601 nan 8.310 nan 0.000 0.457 130 A N 1.421 124.197 122.820 -0.074 0.000 1.902 130 A HA -0.002 4.318 4.320 0.000 0.000 0.217 130 A C 2.145 179.653 177.584 -0.127 0.000 1.181 130 A CA 1.172 53.097 52.037 -0.186 0.000 0.623 130 A CB -0.713 18.177 19.000 -0.183 0.000 0.818 130 A HN 0.455 nan 8.150 nan 0.000 0.443 131 L N -0.436 120.752 121.223 -0.059 0.000 2.093 131 L HA -0.143 4.197 4.340 0.000 0.000 0.208 131 L C 2.376 179.281 176.870 0.058 0.000 1.085 131 L CA 0.618 55.449 54.840 -0.015 0.000 0.755 131 L CB -0.447 41.592 42.059 -0.033 0.000 0.904 131 L HN 0.305 nan 8.230 nan 0.000 0.435 132 I N -0.003 120.633 120.570 0.110 0.000 2.252 132 I HA -0.257 3.913 4.170 0.000 0.000 0.245 132 I C 2.514 178.823 176.117 0.321 0.000 1.102 132 I CA 1.561 62.998 61.300 0.229 0.000 1.385 132 I CB -0.854 37.305 38.000 0.265 0.000 1.064 132 I HN 0.248 nan 8.210 nan 0.000 0.414 133 L N 0.673 122.026 121.223 0.217 0.000 2.042 133 L HA -0.203 4.137 4.340 0.000 0.000 0.210 133 L C 2.744 179.856 176.870 0.402 0.000 1.076 133 L CA 1.552 56.572 54.840 0.301 0.000 0.749 133 L CB -0.700 41.292 42.059 -0.112 0.000 0.893 133 L HN 0.189 nan 8.230 nan 0.000 0.432 134 A N -0.302 122.628 122.820 0.183 0.000 1.969 134 A HA -0.072 4.248 4.320 0.000 0.000 0.218 134 A C 2.525 180.197 177.584 0.147 0.000 1.169 134 A CA 1.413 53.585 52.037 0.226 0.000 0.635 134 A CB -0.604 18.462 19.000 0.110 0.000 0.810 134 A HN 0.389 nan 8.150 nan 0.000 0.445 135 A N -1.355 121.502 122.820 0.062 0.000 1.902 135 A HA -0.088 4.232 4.320 0.000 0.000 0.217 135 A C 1.984 179.394 177.584 -0.290 0.000 1.181 135 A CA 1.605 53.554 52.037 -0.146 0.000 0.623 135 A CB -0.665 18.163 19.000 -0.288 0.000 0.818 135 A HN 0.628 nan 8.150 nan 0.000 0.443 136 Y N -3.507 116.806 120.300 0.022 0.000 2.497 136 Y HA 0.165 4.715 4.550 0.000 0.000 0.265 136 Y C 0.035 175.616 175.900 -0.532 0.000 1.111 136 Y CA 0.276 58.234 58.100 -0.236 0.000 1.288 136 Y CB 0.350 38.635 38.460 -0.291 0.000 1.082 136 Y HN 0.339 nan 8.280 nan 0.000 0.536 137 Y N 0.262 120.702 120.300 0.235 0.000 2.470 137 Y HA 0.289 4.839 4.550 0.000 0.000 0.352 137 Y C -1.945 174.028 175.900 0.121 0.000 0.967 137 Y CA -2.913 55.287 58.100 0.166 0.000 1.121 137 Y CB 0.381 38.960 38.460 0.198 0.000 1.149 137 Y HN -0.065 nan 8.280 nan 0.000 0.641 138 P HA -0.173 nan 4.420 nan 0.000 0.220 138 P C 0.828 178.164 177.300 0.060 0.000 1.148 138 P CA 1.386 64.547 63.100 0.101 0.000 0.803 138 P CB 0.657 32.383 31.700 0.044 0.000 0.782 139 Q N -0.224 119.597 119.800 0.035 0.000 2.187 139 Q HA -0.085 4.255 4.340 0.000 0.000 0.199 139 Q C 2.447 178.401 176.000 -0.077 0.000 0.957 139 Q CA 1.252 57.051 55.803 -0.008 0.000 0.857 139 Q CB -0.735 28.003 28.738 0.001 0.000 0.929 139 Q HN 0.395 nan 8.270 nan 0.000 0.453 140 Q N -0.942 118.771 119.800 -0.146 0.000 2.137 140 Q HA -0.018 4.322 4.340 0.000 0.000 0.198 140 Q C -0.573 175.011 176.000 -0.692 0.000 0.960 140 Q CA 0.698 56.214 55.803 -0.479 0.000 0.847 140 Q CB 0.393 28.710 28.738 -0.702 0.000 0.915 140 Q HN 0.264 nan 8.270 nan 0.000 0.448 141 F N 0.852 120.796 119.950 -0.011 0.000 2.564 141 F HA 0.357 4.884 4.527 0.000 0.000 0.361 141 F C -1.992 173.815 175.800 0.013 0.000 1.161 141 F CA -2.426 55.554 58.000 -0.033 0.000 1.198 141 F CB 1.794 40.761 39.000 -0.056 0.000 1.424 141 F HN 0.041 nan 8.300 nan 0.000 0.517 142 P HA -0.093 nan 4.420 nan 0.000 0.245 142 P C -0.464 176.926 177.300 0.149 0.000 1.212 142 P CA 0.864 64.031 63.100 0.112 0.000 0.774 142 P CB 0.322 32.055 31.700 0.056 0.000 0.999 143 Y N 0.781 121.127 120.300 0.077 0.000 2.421 143 Y HA 0.581 5.131 4.550 0.000 0.000 0.339 143 Y C -1.377 174.539 175.900 0.026 0.000 0.996 143 Y CA -1.250 56.880 58.100 0.050 0.000 1.046 143 Y CB 1.901 40.379 38.460 0.030 0.000 1.226 143 Y HN -0.090 nan 8.280 nan 0.000 0.445 144 A N 3.686 126.488 122.820 -0.031 0.000 2.455 144 A HA 0.924 5.244 4.320 0.000 0.000 0.300 144 A C -1.738 175.827 177.584 -0.030 0.000 1.040 144 A CA -0.200 51.836 52.037 -0.002 0.000 0.697 144 A CB 0.978 19.936 19.000 -0.070 0.000 1.265 144 A HN 1.205 nan 8.150 nan 0.000 0.407 145 A N 0.922 123.764 122.820 0.035 0.000 2.355 145 A HA 0.826 5.146 4.320 0.000 0.000 0.317 145 A C -0.195 177.387 177.584 -0.004 0.000 1.094 145 A CA -0.238 51.840 52.037 0.069 0.000 0.764 145 A CB 1.400 20.446 19.000 0.077 0.000 1.230 145 A HN 1.674 nan 8.150 nan 0.000 0.448 146 S N 2.470 118.173 115.700 0.004 0.000 2.640 146 S HA 0.609 5.079 4.470 0.000 0.000 0.320 146 S C -0.970 173.650 174.600 0.033 0.000 1.097 146 S CA -0.506 57.659 58.200 -0.058 0.000 1.092 146 S CB -0.153 62.951 63.200 -0.160 0.000 0.988 146 S HN 0.566 nan 8.310 nan 0.000 0.470 147 L N 4.345 125.560 121.223 -0.014 0.000 2.277 147 L HA 0.449 4.789 4.340 0.000 0.000 0.284 147 L C 0.439 177.286 176.870 -0.038 0.000 1.028 147 L CA -0.722 54.192 54.840 0.124 0.000 0.835 147 L CB 1.160 43.230 42.059 0.018 0.000 1.215 147 L HN 0.860 nan 8.230 nan 0.000 0.425 148 S N 1.071 116.853 115.700 0.137 0.000 3.682 148 S HA -0.152 4.318 4.470 0.000 0.000 0.354 148 S C 0.675 175.107 174.600 -0.280 0.000 1.034 148 S CA 0.524 58.738 58.200 0.024 0.000 1.084 148 S CB -1.328 62.078 63.200 0.344 0.000 0.903 148 S HN 0.987 nan 8.310 nan 0.000 0.470 149 G N -0.526 108.082 108.800 -0.321 0.000 2.580 149 G HA2 0.582 4.542 3.960 0.000 0.000 0.278 149 G HA3 0.582 4.542 3.960 0.000 0.000 0.278 149 G C -0.521 173.967 174.900 -0.686 0.000 1.212 149 G CA -0.734 44.126 45.100 -0.401 0.000 0.939 149 G HN 0.263 nan 8.290 nan 0.000 0.513 150 F N 0.501 120.375 119.950 -0.126 0.000 2.293 150 F HA 0.333 4.860 4.527 0.000 0.000 0.370 150 F C 1.036 176.683 175.800 -0.255 0.000 1.090 150 F CA -0.480 57.336 58.000 -0.308 0.000 1.133 150 F CB 1.462 40.315 39.000 -0.245 0.000 1.360 150 F HN 0.114 nan 8.300 nan 0.000 0.489 151 L N 2.118 123.205 121.223 -0.227 0.000 2.611 151 L HA 0.177 4.517 4.340 0.000 0.000 0.229 151 L C 0.719 177.590 176.870 0.001 0.000 1.137 151 L CA 0.311 55.076 54.840 -0.126 0.000 0.901 151 L CB -0.205 41.699 42.059 -0.257 0.000 1.098 151 L HN 0.475 nan 8.230 nan 0.000 0.456 152 N N 0.119 118.767 118.700 -0.087 0.000 2.664 152 N HA 0.145 4.885 4.740 0.000 0.000 0.287 152 N C -1.820 173.724 175.510 0.056 0.000 1.869 152 N CA -1.319 51.757 53.050 0.044 0.000 0.832 152 N CB 0.871 39.416 38.487 0.097 0.000 1.293 152 N HN -0.124 nan 8.380 nan 0.000 0.498 153 P HA -0.106 nan 4.420 nan 0.000 0.221 153 P C 0.899 178.501 177.300 0.504 0.000 1.145 153 P CA 1.017 64.320 63.100 0.339 0.000 0.795 153 P CB 0.259 32.200 31.700 0.403 0.000 0.775 154 S N -2.402 113.532 115.700 0.390 0.000 2.558 154 S HA 0.039 4.509 4.470 0.000 0.000 0.217 154 S C 0.940 175.667 174.600 0.211 0.000 0.975 154 S CA -0.218 58.179 58.200 0.329 0.000 0.912 154 S CB -0.397 62.973 63.200 0.283 0.000 0.776 154 S HN 0.012 nan 8.310 nan 0.000 0.526 155 E N 1.565 121.942 120.200 0.296 0.000 2.277 155 E HA 0.405 4.755 4.350 0.000 0.000 0.274 155 E C 0.499 177.277 176.600 0.297 0.000 1.022 155 E CA -0.011 56.555 56.400 0.277 0.000 0.853 155 E CB 1.455 31.339 29.700 0.306 0.000 1.086 155 E HN 0.227 nan 8.360 nan 0.000 0.397 156 S N 1.950 117.758 115.700 0.180 0.000 4.108 156 S HA -0.272 4.198 4.470 0.000 0.000 0.550 156 S C 0.859 175.590 174.600 0.218 0.000 1.916 156 S CA 1.931 60.230 58.200 0.165 0.000 4.207 156 S CB -1.001 62.235 63.200 0.060 0.000 0.522 156 S HN 0.739 nan 8.310 nan 0.000 0.534 157 W N 1.066 122.232 121.300 -0.223 0.000 3.047 157 W HA 0.273 4.933 4.660 -0.000 0.000 0.250 157 W C 1.852 178.227 176.519 -0.241 0.000 1.314 157 W CA -0.810 56.376 57.345 -0.266 0.000 1.540 157 W CB -1.297 27.948 29.460 -0.359 0.000 1.127 157 W HN 0.560 nan 8.180 nan 0.000 0.679 158 W N 1.146 122.571 121.300 0.207 0.000 2.338 158 W HA -0.171 4.489 4.660 0.000 0.000 0.304 158 W C -0.292 176.276 176.519 0.081 0.000 1.212 158 W CA 0.882 58.323 57.345 0.159 0.000 1.264 158 W CB -1.855 27.721 29.460 0.194 0.000 1.142 158 W HN -0.146 nan 8.180 nan 0.000 0.512 159 P HA -0.135 nan 4.420 nan 0.000 0.217 159 P C 1.461 178.713 177.300 -0.080 0.000 1.150 159 P CA 2.276 65.231 63.100 -0.240 0.000 0.832 159 P CB -0.204 30.991 31.700 -0.841 0.000 0.787 160 T N -0.317 114.197 114.554 -0.068 0.000 2.737 160 T HA -0.070 4.281 4.350 0.000 0.000 0.265 160 T C 1.716 176.427 174.700 0.018 0.000 1.038 160 T CA 1.100 63.161 62.100 -0.065 0.000 1.144 160 T CB -0.903 67.870 68.868 -0.157 0.000 0.866 160 T HN 0.054 nan 8.240 nan 0.000 0.434 161 L N 0.231 121.501 121.223 0.079 0.000 2.046 161 L HA -0.013 4.327 4.340 0.000 0.000 0.208 161 L C 2.472 179.436 176.870 0.157 0.000 1.077 161 L CA 1.168 56.081 54.840 0.122 0.000 0.747 161 L CB -0.639 41.509 42.059 0.148 0.000 0.896 161 L HN 0.245 nan 8.230 nan 0.000 0.432 162 I N 0.114 120.816 120.570 0.220 0.000 2.226 162 I HA -0.203 3.967 4.170 0.000 0.000 0.245 162 I C 2.649 178.862 176.117 0.160 0.000 1.100 162 I CA 1.422 62.842 61.300 0.200 0.000 1.374 162 I CB -0.754 37.390 38.000 0.240 0.000 1.057 162 I HN 0.268 nan 8.210 nan 0.000 0.413 163 G N 0.963 109.852 108.800 0.148 0.000 2.440 163 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 163 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 163 G C 1.697 176.656 174.900 0.098 0.000 1.154 163 G CA 0.577 45.747 45.100 0.117 0.000 0.767 163 G HN 0.265 nan 8.290 nan 0.000 0.552 164 L N 0.612 121.882 121.223 0.078 0.000 2.017 164 L HA -0.072 4.268 4.340 0.000 0.000 0.208 164 L C 3.440 180.363 176.870 0.089 0.000 1.073 164 L CA 1.114 55.994 54.840 0.067 0.000 0.745 164 L CB -0.471 41.617 42.059 0.048 0.000 0.894 164 L HN 0.308 nan 8.230 nan 0.000 0.432 165 A N -0.253 122.628 122.820 0.103 0.000 1.902 165 A HA -0.235 4.085 4.320 0.000 0.000 0.217 165 A C 2.293 179.960 177.584 0.139 0.000 1.181 165 A CA 1.838 53.940 52.037 0.108 0.000 0.623 165 A CB -0.494 18.560 19.000 0.090 0.000 0.818 165 A HN 0.358 nan 8.150 nan 0.000 0.443 166 M N -0.974 118.731 119.600 0.175 0.000 2.175 166 M HA -0.140 4.340 4.480 0.000 0.000 0.264 166 M C 2.094 178.539 176.300 0.241 0.000 1.063 166 M CA 1.762 57.202 55.300 0.233 0.000 1.119 166 M CB -0.405 32.351 32.600 0.260 0.000 1.377 166 M HN 0.538 nan 8.290 nan 0.000 0.415 167 N N 0.606 119.408 118.700 0.170 0.000 2.244 167 N HA -0.162 4.579 4.740 0.000 0.000 0.183 167 N C 1.077 176.653 175.510 0.110 0.000 1.016 167 N CA 1.358 54.485 53.050 0.129 0.000 0.866 167 N CB -0.046 38.491 38.487 0.083 0.000 0.980 167 N HN 0.212 nan 8.380 nan 0.000 0.430 168 D N -0.948 119.516 120.400 0.106 0.000 2.144 168 D HA -0.068 4.572 4.640 0.000 0.000 0.200 168 D C 0.304 176.668 176.300 0.108 0.000 0.978 168 D CA 0.799 54.853 54.000 0.090 0.000 0.833 168 D CB -0.397 40.452 40.800 0.081 0.000 0.961 168 D HN 0.088 nan 8.370 nan 0.000 0.470 169 S N -0.811 114.975 115.700 0.143 0.000 3.489 169 S HA 0.445 4.915 4.470 0.000 0.000 0.227 169 S C 0.915 175.668 174.600 0.256 0.000 1.360 169 S CA 0.243 58.538 58.200 0.158 0.000 0.934 169 S CB -0.530 62.746 63.200 0.126 0.000 1.410 169 S HN 0.373 nan 8.310 nan 0.000 0.483 170 G N 2.055 110.974 108.800 0.199 0.000 2.175 170 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 170 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 170 G C 1.010 175.904 174.900 -0.010 0.000 0.982 170 G CA 0.117 45.335 45.100 0.198 0.000 0.641 170 G HN 1.935 nan 8.290 nan 0.000 0.527 171 G N -1.384 107.443 108.800 0.046 0.000 2.198 171 G HA2 -0.248 3.713 3.960 0.000 0.000 0.260 171 G HA3 -0.248 3.713 3.960 0.000 0.000 0.260 171 G C 0.322 175.157 174.900 -0.109 0.000 1.025 171 G CA 0.722 45.797 45.100 -0.042 0.000 0.769 171 G HN 1.298 nan 8.290 nan 0.000 0.507 172 Y N -0.079 120.282 120.300 0.101 0.000 2.326 172 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 172 Y C 1.037 177.054 175.900 0.194 0.000 1.240 172 Y CA 0.054 58.261 58.100 0.177 0.000 1.365 172 Y CB 0.780 39.413 38.460 0.288 0.000 1.289 172 Y HN 0.236 nan 8.280 nan 0.000 0.548 173 N N 0.920 119.856 118.700 0.392 0.000 2.476 173 N HA 0.395 5.135 4.740 0.000 0.000 0.257 173 N C 0.235 175.818 175.510 0.121 0.000 0.970 173 N CA -0.058 53.127 53.050 0.225 0.000 0.938 173 N CB 0.886 39.477 38.487 0.173 0.000 1.144 173 N HN 0.842 nan 8.380 nan 0.000 0.500 174 A N 3.415 126.255 122.820 0.033 0.000 2.024 174 A HA -0.225 4.095 4.320 0.000 0.000 0.220 174 A C 1.989 179.535 177.584 -0.064 0.000 1.164 174 A CA 1.164 53.123 52.037 -0.130 0.000 0.643 174 A CB -0.503 18.550 19.000 0.089 0.000 0.806 174 A HN 0.861 nan 8.150 nan 0.000 0.451 175 N N 0.099 118.842 118.700 0.072 0.000 2.223 175 N HA -0.113 4.627 4.740 0.000 0.000 0.185 175 N C 1.488 177.061 175.510 0.105 0.000 1.016 175 N CA 1.585 54.713 53.050 0.129 0.000 0.863 175 N CB -0.070 38.485 38.487 0.112 0.000 0.983 175 N HN 0.394 nan 8.380 nan 0.000 0.429 176 S N 0.517 116.265 115.700 0.079 0.000 2.453 176 S HA -0.018 4.452 4.470 0.000 0.000 0.231 176 S C 1.791 176.436 174.600 0.075 0.000 1.005 176 S CA 0.468 58.781 58.200 0.188 0.000 0.949 176 S CB 0.093 63.516 63.200 0.372 0.000 0.774 176 S HN 0.415 nan 8.310 nan 0.000 0.510 177 M N -0.424 118.820 119.600 -0.593 0.000 2.155 177 M HA 0.038 4.518 4.480 0.000 0.000 0.258 177 M C 0.406 176.294 176.300 -0.686 0.000 1.092 177 M CA 1.413 55.868 55.300 -1.408 0.000 1.153 177 M CB 0.180 31.209 32.600 -2.619 0.000 1.316 177 M HN 0.341 nan 8.290 nan 0.000 0.431 178 W N 1.339 122.322 121.300 -0.529 0.000 2.846 178 W HA 0.509 5.170 4.660 0.001 0.000 0.391 178 W C 0.688 177.328 176.519 0.201 0.000 1.011 178 W CA 0.230 57.315 57.345 -0.435 0.000 1.832 178 W CB -0.874 27.852 29.460 -1.223 0.000 1.151 178 W HN 0.624 nan 8.180 nan 0.000 0.582 179 G N 1.354 110.455 108.800 0.502 0.000 2.693 179 G HA2 -0.243 3.717 3.960 0.000 0.000 0.226 179 G HA3 -0.243 3.717 3.960 0.000 0.000 0.226 179 G C -2.757 172.442 174.900 0.499 0.000 1.354 179 G CA -1.140 44.208 45.100 0.413 0.000 0.873 179 G HN -0.183 nan 8.290 nan 0.000 0.562 180 P HA 0.250 nan 4.420 nan 0.000 0.271 180 P C 1.260 178.619 177.300 0.098 0.000 1.233 180 P CA 0.644 63.837 63.100 0.155 0.000 0.789 180 P CB 0.565 32.303 31.700 0.063 0.000 0.951 181 S N -0.875 114.653 115.700 -0.287 0.000 2.500 181 S HA -0.137 4.334 4.470 0.000 0.000 0.239 181 S C 1.520 175.970 174.600 -0.250 0.000 0.989 181 S CA 1.344 59.100 58.200 -0.739 0.000 0.951 181 S CB -1.396 61.379 63.200 -0.708 0.000 0.759 181 S HN 0.521 nan 8.310 nan 0.000 0.523 182 S N 0.477 116.146 115.700 -0.052 0.000 2.527 182 S HA 0.070 4.540 4.470 0.000 0.000 0.222 182 S C 0.505 175.177 174.600 0.119 0.000 0.985 182 S CA -0.168 58.048 58.200 0.026 0.000 0.921 182 S CB -0.521 62.687 63.200 0.013 0.000 0.772 182 S HN 0.578 nan 8.310 nan 0.000 0.529 183 D N 3.176 123.712 120.400 0.228 0.000 2.414 183 D HA 0.090 4.730 4.640 0.000 0.000 0.242 183 D C -1.290 175.177 176.300 0.278 0.000 1.129 183 D CA -1.467 52.698 54.000 0.275 0.000 0.885 183 D CB 1.466 42.504 40.800 0.397 0.000 1.198 183 D HN 0.057 nan 8.370 nan 0.000 0.437 184 P HA -0.148 nan 4.420 nan 0.000 0.219 184 P C 0.981 178.313 177.300 0.053 0.000 1.146 184 P CA 0.878 64.049 63.100 0.118 0.000 0.808 184 P CB 0.074 31.829 31.700 0.092 0.000 0.779 185 A N -1.068 121.781 122.820 0.048 0.000 2.019 185 A HA -0.148 4.172 4.320 0.000 0.000 0.219 185 A C 2.096 179.323 177.584 -0.594 0.000 1.164 185 A CA 1.171 53.033 52.037 -0.292 0.000 0.644 185 A CB -1.701 17.124 19.000 -0.292 0.000 0.805 185 A HN 0.183 nan 8.150 nan 0.000 0.449 186 W N 0.093 121.248 121.300 -0.242 0.000 2.379 186 W HA -0.057 4.603 4.660 -0.000 0.000 0.307 186 W C 2.343 178.705 176.519 -0.261 0.000 1.200 186 W CA 1.626 58.817 57.345 -0.257 0.000 1.297 186 W CB -0.091 29.369 29.460 -0.001 0.000 1.140 186 W HN 0.185 nan 8.180 nan 0.000 0.507 187 K N -0.016 120.432 120.400 0.080 0.000 2.155 187 K HA -0.100 4.220 4.320 0.000 0.000 0.203 187 K C 2.193 178.776 176.600 -0.028 0.000 1.052 187 K CA 0.633 56.946 56.287 0.044 0.000 0.948 187 K CB -0.292 32.252 32.500 0.073 0.000 0.728 187 K HN -0.075 nan 8.250 nan 0.000 0.448 188 R N 1.618 122.057 120.500 -0.103 0.000 2.105 188 R HA -0.096 4.244 4.340 0.000 0.000 0.239 188 R C 0.686 176.936 176.300 -0.082 0.000 1.135 188 R CA 1.404 57.461 56.100 -0.072 0.000 0.967 188 R CB -0.182 30.002 30.300 -0.193 0.000 0.861 188 R HN 0.214 nan 8.270 nan 0.000 0.442 189 N N 1.332 119.797 118.700 -0.393 0.000 2.276 189 N HA -0.027 4.713 4.740 0.000 0.000 0.212 189 N C -0.722 174.652 175.510 -0.227 0.000 1.127 189 N CA 0.036 52.826 53.050 -0.434 0.000 0.834 189 N CB 0.332 38.084 38.487 -1.225 0.000 1.014 189 N HN 0.187 nan 8.380 nan 0.000 0.491 190 D N 1.036 121.391 120.400 -0.075 0.000 2.373 190 D HA 0.207 4.848 4.640 0.000 0.000 0.227 190 D C -1.797 174.571 176.300 0.113 0.000 1.091 190 D CA -2.027 52.001 54.000 0.046 0.000 0.840 190 D CB 2.322 43.172 40.800 0.083 0.000 1.060 190 D HN -0.068 nan 8.370 nan 0.000 0.502 191 P HA -0.156 nan 4.420 nan 0.000 0.215 191 P C 1.540 179.069 177.300 0.382 0.000 1.153 191 P CA 1.063 64.304 63.100 0.235 0.000 0.853 191 P CB 0.166 31.950 31.700 0.141 0.000 0.788 192 M N -0.637 119.180 119.600 0.362 0.000 2.080 192 M HA -0.137 4.343 4.480 0.000 0.000 0.260 192 M C 1.749 178.126 176.300 0.128 0.000 1.068 192 M CA 1.873 57.342 55.300 0.282 0.000 1.109 192 M CB -1.093 31.646 32.600 0.231 0.000 1.342 192 M HN -0.281 nan 8.290 nan 0.000 0.405 193 V N 0.055 120.039 119.914 0.117 0.000 2.515 193 V HA -0.204 3.916 4.120 0.000 0.000 0.250 193 V C 1.953 178.078 176.094 0.051 0.000 1.058 193 V CA 1.347 63.691 62.300 0.073 0.000 1.064 193 V CB -0.822 31.046 31.823 0.075 0.000 0.675 193 V HN 0.496 nan 8.190 nan 0.000 0.461 194 Q N -0.940 118.900 119.800 0.066 0.000 2.280 194 Q HA 0.271 4.611 4.340 0.000 0.000 0.202 194 Q C 1.903 177.914 176.000 0.020 0.000 0.903 194 Q CA 0.243 56.052 55.803 0.009 0.000 0.948 194 Q CB 0.032 28.747 28.738 -0.038 0.000 1.058 194 Q HN 0.579 nan 8.270 nan 0.000 0.493 195 I N 1.403 122.002 120.570 0.049 0.000 2.248 195 I HA -0.272 3.898 4.170 0.000 0.000 0.248 195 I C -0.754 175.368 176.117 0.008 0.000 1.107 195 I CA 1.339 62.661 61.300 0.038 0.000 1.373 195 I CB -1.093 36.856 38.000 -0.085 0.000 1.055 195 I HN 0.133 nan 8.210 nan 0.000 0.418 196 P HA -0.154 nan 4.420 nan 0.000 0.218 196 P C 1.399 178.671 177.300 -0.047 0.000 1.148 196 P CA 1.444 64.516 63.100 -0.046 0.000 0.822 196 P CB -0.052 31.621 31.700 -0.045 0.000 0.784 197 R N -0.854 119.607 120.500 -0.065 0.000 2.073 197 R HA -0.004 4.336 4.340 0.000 0.000 0.229 197 R C 2.302 178.576 176.300 -0.043 0.000 1.120 197 R CA 1.075 57.117 56.100 -0.097 0.000 0.967 197 R CB -1.029 29.135 30.300 -0.226 0.000 0.862 197 R HN 0.233 nan 8.270 nan 0.000 0.436 198 L N 0.316 121.547 121.223 0.014 0.000 2.083 198 L HA -0.168 4.172 4.340 0.000 0.000 0.209 198 L C 2.345 179.282 176.870 0.112 0.000 1.083 198 L CA 0.928 55.827 54.840 0.097 0.000 0.752 198 L CB -0.414 41.773 42.059 0.213 0.000 0.899 198 L HN 0.035 nan 8.230 nan 0.000 0.433 199 V N -0.042 119.906 119.914 0.056 0.000 2.323 199 V HA -0.231 3.889 4.120 0.000 0.000 0.244 199 V C 2.742 178.820 176.094 -0.027 0.000 1.041 199 V CA 1.736 64.019 62.300 -0.028 0.000 1.025 199 V CB -0.774 30.975 31.823 -0.124 0.000 0.656 199 V HN 0.462 nan 8.190 nan 0.000 0.451 200 A N 0.350 123.153 122.820 -0.029 0.000 1.933 200 A HA -0.197 4.123 4.320 0.000 0.000 0.218 200 A C 1.942 179.517 177.584 -0.014 0.000 1.175 200 A CA 1.893 53.913 52.037 -0.028 0.000 0.628 200 A CB -0.532 18.447 19.000 -0.035 0.000 0.814 200 A HN 0.600 nan 8.150 nan 0.000 0.444 201 N N -0.481 118.216 118.700 -0.004 0.000 2.412 201 N HA -0.076 4.664 4.740 0.000 0.000 0.184 201 N C 0.271 175.794 175.510 0.022 0.000 1.101 201 N CA 0.736 53.790 53.050 0.007 0.000 0.881 201 N CB -0.243 38.248 38.487 0.007 0.000 0.969 201 N HN 0.516 nan 8.380 nan 0.000 0.459 202 N N 0.716 119.435 118.700 0.031 0.000 2.721 202 N HA -0.156 4.584 4.740 0.000 0.000 0.249 202 N C -1.149 174.397 175.510 0.059 0.000 1.072 202 N CA 0.554 53.632 53.050 0.047 0.000 0.710 202 N CB -1.628 36.876 38.487 0.028 0.000 0.993 202 N HN 0.057 nan 8.380 nan 0.000 0.547 203 T N 1.037 115.632 114.554 0.068 0.000 2.934 203 T HA -0.053 4.297 4.350 0.000 0.000 0.306 203 T C 0.638 175.344 174.700 0.011 0.000 1.042 203 T CA -0.065 62.062 62.100 0.046 0.000 1.145 203 T CB 0.621 69.521 68.868 0.054 0.000 0.982 203 T HN 0.164 nan 8.240 nan 0.000 0.544 204 R N 3.549 124.008 120.500 -0.069 0.000 2.248 204 R HA 0.301 4.641 4.340 0.000 0.000 0.328 204 R C -0.196 175.860 176.300 -0.406 0.000 1.067 204 R CA -0.691 55.292 56.100 -0.195 0.000 0.924 204 R CB -0.614 29.554 30.300 -0.221 0.000 1.013 204 R HN 0.768 nan 8.270 nan 0.000 0.454 205 I N 0.920 121.292 120.570 -0.330 0.000 2.530 205 I HA 0.563 4.733 4.170 0.000 0.000 0.297 205 I C -0.851 175.041 176.117 -0.375 0.000 1.011 205 I CA -0.958 60.123 61.300 -0.365 0.000 1.107 205 I CB 2.374 40.192 38.000 -0.302 0.000 1.285 205 I HN 0.471 nan 8.210 nan 0.000 0.436 206 W N 7.241 128.261 121.300 -0.468 0.000 2.463 206 W HA 0.646 5.306 4.660 -0.000 0.000 0.316 206 W C -2.269 174.059 176.519 -0.318 0.000 1.004 206 W CA -0.730 56.398 57.345 -0.361 0.000 1.309 206 W CB 1.730 31.117 29.460 -0.121 0.000 1.288 206 W HN 0.350 nan 8.180 nan 0.000 0.423 207 V N 8.123 127.775 119.914 -0.436 0.000 2.409 207 V HA 0.297 4.417 4.120 0.000 0.000 0.291 207 V C -0.997 175.012 176.094 -0.141 0.000 1.020 207 V CA -0.650 61.514 62.300 -0.227 0.000 0.848 207 V CB 1.444 33.114 31.823 -0.256 0.000 0.990 207 V HN 0.385 nan 8.190 nan 0.000 0.430 208 Y N 4.643 124.950 120.300 0.011 0.000 2.462 208 Y HA 0.765 5.315 4.550 -0.000 0.000 0.346 208 Y C -0.603 175.446 175.900 0.248 0.000 0.976 208 Y CA -0.755 57.402 58.100 0.096 0.000 1.044 208 Y CB 1.935 40.541 38.460 0.243 0.000 1.230 208 Y HN 0.745 nan 8.280 nan 0.000 0.455 209 C N 5.040 123.955 119.300 -0.641 0.000 2.931 209 C HA 0.755 5.215 4.460 0.000 0.000 0.370 209 C C 0.343 174.938 174.990 -0.658 0.000 1.071 209 C CA 0.058 58.745 59.018 -0.552 0.000 1.266 209 C CB 0.202 27.873 27.740 -0.116 0.000 1.691 209 C HN 1.234 nan 8.230 nan 0.000 0.511 210 G N 3.291 111.741 108.800 -0.584 0.000 2.563 210 G HA2 0.312 4.272 3.960 0.000 0.000 0.283 210 G HA3 0.312 4.272 3.960 0.000 0.000 0.283 210 G C 0.666 175.462 174.900 -0.173 0.000 1.309 210 G CA 0.247 45.178 45.100 -0.281 0.000 1.022 210 G HN 1.014 nan 8.290 nan 0.000 0.501 211 N N -1.722 116.901 118.700 -0.128 0.000 2.205 211 N HA 0.209 4.949 4.740 0.000 0.000 0.201 211 N C 1.289 176.742 175.510 -0.094 0.000 1.128 211 N CA 0.819 53.807 53.050 -0.104 0.000 0.867 211 N CB 0.727 39.173 38.487 -0.068 0.000 0.996 211 N HN 1.304 nan 8.380 nan 0.000 0.503 212 G N -0.797 107.938 108.800 -0.108 0.000 2.176 212 G HA2 -0.217 3.744 3.960 0.000 0.000 0.232 212 G HA3 -0.217 3.744 3.960 0.000 0.000 0.232 212 G C -0.277 174.584 174.900 -0.065 0.000 0.986 212 G CA 0.328 45.382 45.100 -0.078 0.000 0.643 212 G HN 0.427 nan 8.290 nan 0.000 0.522 213 T N 4.272 118.780 114.554 -0.077 0.000 2.743 213 T HA 0.573 4.924 4.350 0.000 0.000 0.292 213 T C -2.188 172.478 174.700 -0.057 0.000 0.972 213 T CA -0.862 61.212 62.100 -0.043 0.000 0.967 213 T CB 2.553 71.409 68.868 -0.020 0.000 0.926 213 T HN 0.193 nan 8.240 nan 0.000 0.459 214 P HA 0.207 nan 4.420 nan 0.000 0.272 214 P C -0.239 177.128 177.300 0.113 0.000 1.223 214 P CA -0.323 62.812 63.100 0.058 0.000 0.784 214 P CB 0.881 32.641 31.700 0.100 0.000 0.923 215 S N 0.250 116.088 115.700 0.231 0.000 2.753 215 S HA 0.242 4.712 4.470 0.000 0.000 0.302 215 S C 1.179 175.866 174.600 0.146 0.000 1.104 215 S CA -0.378 57.932 58.200 0.183 0.000 0.968 215 S CB 0.313 63.653 63.200 0.233 0.000 1.278 215 S HN 0.542 nan 8.310 nan 0.000 0.549 216 D N 0.378 120.834 120.400 0.093 0.000 2.265 216 D HA -0.150 4.490 4.640 0.000 0.000 0.208 216 D C 1.756 178.065 176.300 0.015 0.000 0.977 216 D CA 0.857 54.887 54.000 0.049 0.000 0.871 216 D CB -0.479 40.341 40.800 0.034 0.000 0.925 216 D HN 0.499 nan 8.370 nan 0.000 0.485 217 L N -0.002 121.213 121.223 -0.013 0.000 2.265 217 L HA 0.059 4.399 4.340 0.000 0.000 0.215 217 L C 1.769 178.535 176.870 -0.173 0.000 1.117 217 L CA 0.886 55.617 54.840 -0.181 0.000 0.782 217 L CB -0.727 41.037 42.059 -0.491 0.000 0.914 217 L HN 0.419 nan 8.230 nan 0.000 0.441 218 G N -1.289 107.506 108.800 -0.008 0.000 2.416 218 G HA2 0.046 4.006 3.960 0.000 0.000 0.203 218 G HA3 0.046 4.006 3.960 0.000 0.000 0.203 218 G C 0.445 175.434 174.900 0.147 0.000 1.227 218 G CA -0.474 44.647 45.100 0.035 0.000 1.041 218 G HN 0.589 nan 8.290 nan 0.000 0.546 219 G N -0.661 108.198 108.800 0.098 0.000 2.273 219 G HA2 0.054 4.014 3.960 0.000 0.000 0.280 219 G HA3 0.054 4.014 3.960 0.000 0.000 0.280 219 G C 0.129 175.102 174.900 0.121 0.000 1.047 219 G CA 1.472 46.651 45.100 0.131 0.000 0.869 219 G HN 1.790 nan 8.290 nan 0.000 0.502 220 D N 0.498 120.953 120.400 0.093 0.000 2.522 220 D HA 0.446 5.086 4.640 0.000 0.000 0.218 220 D C 0.471 176.810 176.300 0.064 0.000 1.149 220 D CA -0.324 53.721 54.000 0.075 0.000 0.981 220 D CB -0.538 40.303 40.800 0.067 0.000 1.041 220 D HN 0.742 nan 8.370 nan 0.000 0.518 221 N N 0.865 119.606 118.700 0.069 0.000 2.329 221 N HA 0.294 5.034 4.740 0.000 0.000 0.282 221 N C 0.678 176.234 175.510 0.076 0.000 1.198 221 N CA -0.829 52.261 53.050 0.066 0.000 0.790 221 N CB 0.912 39.440 38.487 0.069 0.000 1.579 221 N HN -0.042 nan 8.380 nan 0.000 0.475 222 I N -0.226 120.385 120.570 0.067 0.000 2.163 222 I HA -0.124 4.046 4.170 0.000 0.000 0.243 222 I C -0.859 175.328 176.117 0.116 0.000 1.085 222 I CA 1.295 62.642 61.300 0.078 0.000 1.347 222 I CB -0.870 37.154 38.000 0.040 0.000 1.044 222 I HN 0.558 nan 8.210 nan 0.000 0.408 223 P HA -0.164 nan 4.420 nan 0.000 0.215 223 P C 1.457 178.880 177.300 0.204 0.000 1.153 223 P CA 1.771 64.959 63.100 0.148 0.000 0.853 223 P CB -0.026 31.745 31.700 0.118 0.000 0.788 224 A N -0.198 122.722 122.820 0.167 0.000 1.933 224 A HA -0.204 4.116 4.320 0.000 0.000 0.218 224 A C 2.089 179.757 177.584 0.141 0.000 1.175 224 A CA 1.622 53.762 52.037 0.172 0.000 0.628 224 A CB -0.939 18.128 19.000 0.112 0.000 0.814 224 A HN 0.140 nan 8.150 nan 0.000 0.444 225 K N -1.652 118.821 120.400 0.122 0.000 2.062 225 K HA -0.055 4.265 4.320 0.000 0.000 0.205 225 K C 1.810 178.483 176.600 0.122 0.000 1.051 225 K CA 1.408 57.748 56.287 0.088 0.000 0.941 225 K CB -0.321 32.229 32.500 0.084 0.000 0.719 225 K HN 0.489 nan 8.250 nan 0.000 0.440 226 F N 2.041 122.009 119.950 0.030 0.000 2.102 226 F HA -0.169 4.359 4.527 0.001 0.000 0.298 226 F C 1.831 177.654 175.800 0.038 0.000 1.105 226 F CA 1.347 59.365 58.000 0.031 0.000 1.239 226 F CB -0.198 38.825 39.000 0.038 0.000 0.991 226 F HN -0.115 nan 8.300 nan 0.000 0.474 227 L N -0.119 121.199 121.223 0.160 0.000 2.083 227 L HA -0.192 4.148 4.340 0.000 0.000 0.209 227 L C 2.377 179.191 176.870 -0.093 0.000 1.083 227 L CA 1.611 56.448 54.840 -0.005 0.000 0.752 227 L CB -0.648 41.330 42.059 -0.135 0.000 0.899 227 L HN 0.163 nan 8.230 nan 0.000 0.433 228 E N 0.282 120.472 120.200 -0.017 0.000 2.072 228 E HA -0.130 4.220 4.350 0.000 0.000 0.191 228 E C 2.120 178.668 176.600 -0.087 0.000 0.985 228 E CA 1.266 57.669 56.400 0.005 0.000 0.801 228 E CB -0.254 29.462 29.700 0.026 0.000 0.750 228 E HN 0.336 nan 8.360 nan 0.000 0.452 229 G N 0.422 109.149 108.800 -0.122 0.000 2.408 229 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 229 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 229 G C 1.506 176.291 174.900 -0.192 0.000 1.150 229 G CA 0.785 45.792 45.100 -0.156 0.000 0.776 229 G HN 0.332 nan 8.290 nan 0.000 0.542 230 L N 0.281 121.343 121.223 -0.269 0.000 2.093 230 L HA 0.114 4.454 4.340 0.000 0.000 0.208 230 L C 2.603 179.517 176.870 0.074 0.000 1.085 230 L CA 2.366 57.089 54.840 -0.195 0.000 0.755 230 L CB -0.421 41.450 42.059 -0.313 0.000 0.904 230 L HN 0.176 nan 8.230 nan 0.000 0.435 231 T N -1.623 112.958 114.554 0.045 0.000 3.065 231 T HA 0.018 4.368 4.350 0.000 0.000 0.252 231 T C 1.670 176.296 174.700 -0.123 0.000 1.099 231 T CA 0.546 62.642 62.100 -0.007 0.000 1.063 231 T CB -0.157 68.525 68.868 -0.309 0.000 0.948 231 T HN 0.286 nan 8.240 nan 0.000 0.506 232 L N 1.743 122.877 121.223 -0.149 0.000 2.042 232 L HA -0.010 4.330 4.340 0.000 0.000 0.210 232 L C 2.356 179.068 176.870 -0.264 0.000 1.076 232 L CA 1.862 56.556 54.840 -0.244 0.000 0.749 232 L CB -0.422 41.494 42.059 -0.239 0.000 0.893 232 L HN 0.148 nan 8.230 nan 0.000 0.432 233 R N -1.177 119.231 120.500 -0.154 0.000 2.091 233 R HA -0.139 4.201 4.340 0.000 0.000 0.238 233 R C 2.039 178.289 176.300 -0.083 0.000 1.136 233 R CA 1.973 58.000 56.100 -0.121 0.000 0.959 233 R CB -1.137 29.130 30.300 -0.055 0.000 0.856 233 R HN 0.416 nan 8.270 nan 0.000 0.437 234 T N 0.939 115.483 114.554 -0.018 0.000 2.788 234 T HA -0.085 4.265 4.350 0.000 0.000 0.268 234 T C 1.532 176.225 174.700 -0.013 0.000 1.044 234 T CA 1.146 63.256 62.100 0.018 0.000 1.139 234 T CB -0.244 68.618 68.868 -0.011 0.000 0.867 234 T HN 0.313 nan 8.240 nan 0.000 0.454 235 N N 1.100 119.732 118.700 -0.113 0.000 2.142 235 N HA -0.089 4.651 4.740 0.000 0.000 0.186 235 N C 2.103 177.565 175.510 -0.081 0.000 1.023 235 N CA 1.065 54.075 53.050 -0.066 0.000 0.852 235 N CB -0.115 38.290 38.487 -0.137 0.000 0.998 235 N HN 0.547 nan 8.380 nan 0.000 0.424 236 Q N -0.011 119.559 119.800 -0.382 0.000 2.079 236 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 236 Q C 1.893 177.842 176.000 -0.084 0.000 0.974 236 Q CA 1.340 56.944 55.803 -0.332 0.000 0.840 236 Q CB -0.100 28.407 28.738 -0.386 0.000 0.898 236 Q HN 0.299 nan 8.270 nan 0.000 0.430 237 T N 0.706 115.236 114.554 -0.040 0.000 2.788 237 T HA -0.158 4.192 4.350 0.000 0.000 0.268 237 T C 1.306 176.035 174.700 0.048 0.000 1.044 237 T CA 1.036 63.138 62.100 0.003 0.000 1.139 237 T CB -0.323 68.563 68.868 0.029 0.000 0.867 237 T HN 0.282 nan 8.240 nan 0.000 0.454 238 F N 2.264 122.205 119.950 -0.016 0.000 2.134 238 F HA -0.058 4.469 4.527 0.000 0.000 0.299 238 F C 2.617 178.420 175.800 0.006 0.000 1.097 238 F CA 1.179 59.201 58.000 0.036 0.000 1.264 238 F CB -0.103 38.945 39.000 0.079 0.000 1.001 238 F HN -0.126 nan 8.300 nan 0.000 0.479 239 R N 0.847 121.399 120.500 0.086 0.000 2.083 239 R HA -0.179 4.162 4.340 0.000 0.000 0.237 239 R C 1.693 177.798 176.300 -0.325 0.000 1.137 239 R CA 2.279 58.089 56.100 -0.483 0.000 0.951 239 R CB -0.999 28.975 30.300 -0.543 0.000 0.851 239 R HN 0.290 nan 8.270 nan 0.000 0.434 240 D N -0.343 119.954 120.400 -0.171 0.000 2.117 240 D HA -0.097 4.543 4.640 0.000 0.000 0.197 240 D C 1.777 178.002 176.300 -0.125 0.000 0.987 240 D CA 1.826 55.748 54.000 -0.129 0.000 0.829 240 D CB -0.436 40.313 40.800 -0.086 0.000 0.961 240 D HN 0.278 nan 8.370 nan 0.000 0.460 241 T N 0.083 114.555 114.554 -0.137 0.000 2.777 241 T HA -0.179 4.171 4.350 0.000 0.000 0.266 241 T C 1.776 176.374 174.700 -0.171 0.000 1.040 241 T CA 0.816 62.827 62.100 -0.148 0.000 1.141 241 T CB -0.469 68.305 68.868 -0.157 0.000 0.868 241 T HN 0.184 nan 8.240 nan 0.000 0.444 242 Y N 2.280 122.347 120.300 -0.388 0.000 2.097 242 Y HA -0.125 4.425 4.550 0.000 0.000 0.282 242 Y C 2.553 178.351 175.900 -0.170 0.000 1.152 242 Y CA 1.184 59.092 58.100 -0.320 0.000 1.136 242 Y CB -0.792 37.488 38.460 -0.301 0.000 0.975 242 Y HN 0.175 nan 8.280 nan 0.000 0.498 243 A N 0.427 123.162 122.820 -0.143 0.000 1.933 243 A HA -0.081 4.239 4.320 0.000 0.000 0.218 243 A C 2.409 179.886 177.584 -0.178 0.000 1.175 243 A CA 1.800 53.728 52.037 -0.183 0.000 0.628 243 A CB -1.511 17.433 19.000 -0.094 0.000 0.814 243 A HN 0.633 nan 8.150 nan 0.000 0.444 244 A N -0.160 122.574 122.820 -0.144 0.000 1.972 244 A HA -0.148 4.172 4.320 0.000 0.000 0.219 244 A C 1.414 178.919 177.584 -0.132 0.000 1.169 244 A CA 1.797 53.763 52.037 -0.118 0.000 0.635 244 A CB -0.440 18.503 19.000 -0.095 0.000 0.810 244 A HN 0.409 nan 8.150 nan 0.000 0.446 245 D N -1.391 118.906 120.400 -0.171 0.000 2.328 245 D HA 0.312 4.952 4.640 0.000 0.000 0.226 245 D C 1.271 177.449 176.300 -0.205 0.000 1.066 245 D CA 1.048 54.947 54.000 -0.169 0.000 0.861 245 D CB 0.051 40.753 40.800 -0.163 0.000 0.912 245 D HN 0.583 nan 8.370 nan 0.000 0.521 246 G N -0.018 108.642 108.800 -0.235 0.000 2.157 246 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 246 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 246 G C 0.758 175.452 174.900 -0.344 0.000 0.982 246 G CA -0.187 44.778 45.100 -0.226 0.000 0.650 246 G HN 0.573 nan 8.290 nan 0.000 0.527 247 G N 0.249 108.659 108.800 -0.651 0.000 2.340 247 G HA2 0.488 4.448 3.960 0.000 0.000 0.245 247 G HA3 0.488 4.448 3.960 0.000 0.000 0.245 247 G C 0.854 175.394 174.900 -0.600 0.000 1.294 247 G CA 0.388 44.751 45.100 -1.228 0.000 0.896 247 G HN 1.156 nan 8.290 nan 0.000 0.522 248 R N 1.048 121.426 120.500 -0.204 0.000 2.544 248 R HA 0.167 4.507 4.340 0.000 0.000 0.426 248 R C -0.101 176.281 176.300 0.137 0.000 0.943 248 R CA -0.560 55.550 56.100 0.016 0.000 1.162 248 R CB 0.275 30.559 30.300 -0.027 0.000 1.588 248 R HN 0.384 nan 8.270 nan 0.000 0.563 249 N N 0.913 119.773 118.700 0.267 0.000 2.571 249 N HA 0.224 4.964 4.740 0.000 0.000 0.298 249 N C -1.114 174.479 175.510 0.138 0.000 1.671 249 N CA -0.009 53.148 53.050 0.179 0.000 0.900 249 N CB 1.398 39.961 38.487 0.126 0.000 1.365 249 N HN 0.447 nan 8.380 nan 0.000 0.493 250 G N -0.649 108.264 108.800 0.187 0.000 2.481 250 G HA2 0.575 4.535 3.960 0.000 0.000 0.315 250 G HA3 0.575 4.535 3.960 0.000 0.000 0.315 250 G C -1.155 173.558 174.900 -0.311 0.000 1.231 250 G CA -0.344 44.642 45.100 -0.191 0.000 0.968 250 G HN 0.025 nan 8.290 nan 0.000 0.482 251 V N 1.232 120.746 119.914 -0.666 0.000 2.417 251 V HA 0.527 4.647 4.120 0.000 0.000 0.291 251 V C -1.103 174.309 176.094 -1.136 0.000 1.024 251 V CA -0.517 61.359 62.300 -0.708 0.000 0.861 251 V CB 1.028 32.353 31.823 -0.829 0.000 0.985 251 V HN 0.557 nan 8.190 nan 0.000 0.436 252 F N 3.076 122.706 119.950 -0.532 0.000 2.445 252 F HA 0.482 5.009 4.527 -0.000 0.000 0.348 252 F C 0.424 175.726 175.800 -0.831 0.000 1.125 252 F CA -0.512 57.056 58.000 -0.720 0.000 0.983 252 F CB 1.298 39.947 39.000 -0.585 0.000 1.198 252 F HN 0.421 nan 8.300 nan 0.000 0.436 253 N N 4.458 122.704 118.700 -0.756 0.000 2.511 253 N HA 0.412 5.152 4.740 0.000 0.000 0.249 253 N C -1.393 173.878 175.510 -0.400 0.000 0.971 253 N CA -0.435 52.366 53.050 -0.414 0.000 0.938 253 N CB 0.909 39.340 38.487 -0.094 0.000 1.131 253 N HN 0.471 nan 8.380 nan 0.000 0.505 254 F N 2.926 122.874 119.950 -0.003 0.000 2.531 254 F HA 0.323 4.850 4.527 0.000 0.000 0.333 254 F C -1.707 174.075 175.800 -0.031 0.000 1.292 254 F CA -1.745 56.210 58.000 -0.075 0.000 1.184 254 F CB 0.822 39.787 39.000 -0.058 0.000 1.426 254 F HN 0.232 nan 8.300 nan 0.000 0.559 255 P HA 0.116 nan 4.420 nan 0.000 0.273 255 P C -2.382 174.968 177.300 0.083 0.000 1.250 255 P CA -1.229 61.947 63.100 0.128 0.000 0.793 255 P CB 0.593 32.403 31.700 0.184 0.000 1.011 256 P HA 0.063 nan 4.420 nan 0.000 0.249 256 P C -0.457 176.858 177.300 0.025 0.000 1.593 256 P CA 0.206 63.328 63.100 0.037 0.000 0.896 256 P CB -0.281 31.442 31.700 0.038 0.000 1.581 257 N N -1.610 117.102 118.700 0.021 0.000 3.106 257 N HA 0.480 5.220 4.740 0.000 0.000 0.253 257 N C -0.954 174.485 175.510 -0.118 0.000 1.506 257 N CA -0.612 52.428 53.050 -0.017 0.000 0.876 257 N CB 1.405 39.925 38.487 0.054 0.000 1.452 257 N HN 0.007 nan 8.380 nan 0.000 0.542 258 G N -0.162 108.419 108.800 -0.366 0.000 3.069 258 G HA2 0.199 4.159 3.960 0.000 0.000 0.686 258 G HA3 0.199 4.159 3.960 0.000 0.000 0.686 258 G C -0.607 173.871 174.900 -0.702 0.000 1.161 258 G CA -0.295 44.250 45.100 -0.926 0.000 0.804 258 G HN 1.108 nan 8.290 nan 0.000 0.608 259 T N -0.998 112.994 114.554 -0.936 0.000 2.883 259 T HA 0.654 5.004 4.350 0.000 0.000 0.284 259 T C 0.166 174.744 174.700 -0.203 0.000 1.041 259 T CA -0.566 61.348 62.100 -0.309 0.000 1.007 259 T CB 1.981 70.779 68.868 -0.117 0.000 1.220 259 T HN 1.088 nan 8.240 nan 0.000 0.552 260 H N 1.219 120.206 119.070 -0.138 0.000 3.045 260 H HA 0.532 5.088 4.556 0.000 0.000 0.254 260 H C -0.086 174.964 175.328 -0.463 0.000 1.747 260 H CA 0.446 56.440 56.048 -0.089 0.000 1.444 260 H CB -0.729 29.134 29.762 0.168 0.000 1.778 260 H HN 0.826 nan 8.280 nan 0.000 0.544 261 S N 0.739 115.751 115.700 -1.146 0.000 2.570 261 S HA 0.070 4.540 4.470 0.000 0.000 0.270 261 S C 0.368 174.107 174.600 -1.436 0.000 1.149 261 S CA -1.140 56.424 58.200 -1.061 0.000 0.837 261 S CB 0.107 63.155 63.200 -0.255 0.000 1.124 261 S HN 0.510 nan 8.310 nan 0.000 0.465 262 W N 0.836 121.715 121.300 -0.702 0.000 2.325 262 W HA 0.082 4.742 4.660 -0.000 0.000 0.299 262 W C -1.265 175.054 176.519 -0.333 0.000 1.215 262 W CA 1.962 59.083 57.345 -0.372 0.000 1.244 262 W CB -1.780 27.586 29.460 -0.158 0.000 1.140 262 W HN 0.589 nan 8.180 nan 0.000 0.523 263 P HA -0.208 nan 4.420 nan 0.000 0.216 263 P C 0.864 177.895 177.300 -0.449 0.000 1.150 263 P CA 1.740 64.640 63.100 -0.333 0.000 0.837 263 P CB -0.260 31.133 31.700 -0.512 0.000 0.786 264 Y N -2.709 117.439 120.300 -0.255 0.000 2.337 264 Y HA -0.099 4.451 4.550 -0.000 0.000 0.293 264 Y C 2.307 178.096 175.900 -0.184 0.000 1.123 264 Y CA 0.510 58.475 58.100 -0.225 0.000 1.201 264 Y CB -1.008 37.322 38.460 -0.216 0.000 1.011 264 Y HN -0.026 nan 8.280 nan 0.000 0.545 265 W N 0.622 121.903 121.300 -0.031 0.000 2.381 265 W HA -0.158 4.502 4.660 -0.000 0.000 0.301 265 W C 2.284 178.877 176.519 0.125 0.000 1.205 265 W CA 0.974 58.276 57.345 -0.071 0.000 1.285 265 W CB -1.299 27.964 29.460 -0.328 0.000 1.133 265 W HN 0.230 nan 8.180 nan 0.000 0.521 266 N N 0.813 119.716 118.700 0.338 0.000 2.120 266 N HA -0.193 4.547 4.740 0.000 0.000 0.188 266 N C 1.726 177.345 175.510 0.183 0.000 1.024 266 N CA 1.297 54.559 53.050 0.354 0.000 0.852 266 N CB -0.273 38.358 38.487 0.239 0.000 1.003 266 N HN 0.058 nan 8.380 nan 0.000 0.424 267 E N 0.721 120.964 120.200 0.072 0.000 2.118 267 E HA -0.198 4.152 4.350 0.000 0.000 0.195 267 E C 1.643 178.274 176.600 0.051 0.000 0.992 267 E CA 1.163 57.587 56.400 0.039 0.000 0.804 267 E CB 0.054 29.756 29.700 0.003 0.000 0.741 267 E HN 0.461 nan 8.360 nan 0.000 0.458 268 Q N 0.180 119.993 119.800 0.022 0.000 2.123 268 Q HA -0.105 4.236 4.340 0.000 0.000 0.199 268 Q C 2.362 178.327 176.000 -0.058 0.000 0.966 268 Q CA 0.502 56.317 55.803 0.020 0.000 0.845 268 Q CB -0.421 28.284 28.738 -0.055 0.000 0.907 268 Q HN 0.261 nan 8.270 nan 0.000 0.439 269 L N 0.311 121.551 121.223 0.028 0.000 2.042 269 L HA -0.146 4.194 4.340 0.000 0.000 0.210 269 L C 2.170 179.061 176.870 0.036 0.000 1.076 269 L CA 1.348 56.161 54.840 -0.045 0.000 0.749 269 L CB -0.530 41.526 42.059 -0.004 0.000 0.893 269 L HN -0.064 nan 8.230 nan 0.000 0.432 270 V N -0.188 119.770 119.914 0.073 0.000 2.358 270 V HA -0.244 3.876 4.120 0.000 0.000 0.246 270 V C 2.765 178.845 176.094 -0.024 0.000 1.047 270 V CA 1.519 63.845 62.300 0.043 0.000 1.035 270 V CB -1.208 30.646 31.823 0.051 0.000 0.658 270 V HN 0.598 nan 8.190 nan 0.000 0.452 271 A N 0.861 123.681 122.820 0.000 0.000 1.978 271 A HA -0.238 4.082 4.320 0.000 0.000 0.220 271 A C 2.190 179.729 177.584 -0.075 0.000 1.170 271 A CA 2.295 54.368 52.037 0.061 0.000 0.636 271 A CB -0.513 18.633 19.000 0.243 0.000 0.810 271 A HN 0.711 nan 8.150 nan 0.000 0.448 272 M N -1.902 117.410 119.600 -0.480 0.000 2.561 272 M HA 0.234 4.714 4.480 0.000 0.000 0.238 272 M C 1.560 177.645 176.300 -0.358 0.000 1.131 272 M CA 1.408 56.203 55.300 -0.841 0.000 1.046 272 M CB -0.178 31.480 32.600 -1.570 0.000 1.532 272 M HN 0.226 nan 8.290 nan 0.000 0.497 273 K N 1.699 121.967 120.400 -0.220 0.000 2.032 273 K HA -0.121 4.199 4.320 0.000 0.000 0.209 273 K C 2.072 178.558 176.600 -0.189 0.000 1.048 273 K CA 1.935 58.074 56.287 -0.248 0.000 0.927 273 K CB -0.221 31.990 32.500 -0.481 0.000 0.712 273 K HN 0.489 nan 8.250 nan 0.000 0.441 274 A N 0.901 123.653 122.820 -0.114 0.000 1.933 274 A HA -0.209 4.111 4.320 0.000 0.000 0.218 274 A C 1.808 179.409 177.584 0.028 0.000 1.175 274 A CA 2.104 54.116 52.037 -0.043 0.000 0.628 274 A CB -0.685 18.308 19.000 -0.012 0.000 0.814 274 A HN 0.543 nan 8.150 nan 0.000 0.444 275 D N -0.207 120.229 120.400 0.061 0.000 2.117 275 D HA -0.101 4.539 4.640 0.000 0.000 0.198 275 D C 1.735 178.109 176.300 0.122 0.000 0.982 275 D CA 1.287 55.401 54.000 0.191 0.000 0.828 275 D CB -0.181 40.834 40.800 0.360 0.000 0.967 275 D HN 0.477 nan 8.370 nan 0.000 0.464 276 I N 0.116 120.587 120.570 -0.165 0.000 2.315 276 I HA -0.248 3.922 4.170 0.000 0.000 0.248 276 I C 2.384 178.415 176.117 -0.144 0.000 1.117 276 I CA 0.936 61.988 61.300 -0.413 0.000 1.404 276 I CB -0.276 37.398 38.000 -0.544 0.000 1.071 276 I HN 0.124 nan 8.210 nan 0.000 0.419 277 Q N -0.393 119.363 119.800 -0.073 0.000 2.084 277 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 277 Q C 2.253 178.268 176.000 0.026 0.000 0.978 277 Q CA 1.544 57.331 55.803 -0.027 0.000 0.844 277 Q CB -0.303 28.412 28.738 -0.038 0.000 0.898 277 Q HN 0.596 nan 8.270 nan 0.000 0.426 278 H N 0.001 119.065 119.070 -0.009 0.000 2.321 278 H HA -0.096 4.460 4.556 0.000 0.000 0.300 278 H C 1.946 177.295 175.328 0.036 0.000 1.087 278 H CA 1.601 57.663 56.048 0.022 0.000 1.319 278 H CB 0.251 30.041 29.762 0.046 0.000 1.379 278 H HN 0.080 nan 8.280 nan 0.000 0.501 279 V N 1.424 121.336 119.914 -0.004 0.000 2.358 279 V HA -0.232 3.888 4.120 0.000 0.000 0.246 279 V C 2.876 178.919 176.094 -0.084 0.000 1.047 279 V CA 1.511 63.795 62.300 -0.027 0.000 1.035 279 V CB -0.428 31.543 31.823 0.248 0.000 0.658 279 V HN 0.344 nan 8.190 nan 0.000 0.452 280 L N -0.567 120.606 121.223 -0.084 0.000 2.249 280 L HA 0.072 4.412 4.340 0.000 0.000 0.207 280 L C 1.715 178.504 176.870 -0.135 0.000 1.090 280 L CA 1.325 56.071 54.840 -0.157 0.000 0.802 280 L CB -0.391 41.590 42.059 -0.129 0.000 0.947 280 L HN 0.382 nan 8.230 nan 0.000 0.453 281 N N -0.817 117.854 118.700 -0.047 0.000 2.197 281 N HA 0.209 4.949 4.740 0.000 0.000 0.201 281 N C 0.672 176.166 175.510 -0.027 0.000 1.148 281 N CA 0.322 53.382 53.050 0.016 0.000 0.883 281 N CB 1.101 39.614 38.487 0.043 0.000 1.012 281 N HN 0.279 nan 8.380 nan 0.000 0.507 282 G N 0.000 108.739 108.800 -0.102 0.000 5.446 282 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 282 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 282 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925