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 1db2_1_A DATA FIRST_RESID 3 DATA SEQUENCE HPPSYVAHLA SDFGVRVFQQ VAQASKDRNV VFSPYGVASV LAMLQLTTGG DATA SEQUENCE ETQQQIQAAM GFKIDDKGMA PALRHLYKEL MGPWNKDEIS TTDAIFVQRD DATA SEQUENCE LKLVQGFMPH FFRLFRSTVK QVDFSEVERA RFIINDWVKT HTKGMISHLL DATA SEQUENCE GTGAVDQLTR LVLVNALYFN GQWKTPFPDS STHRRLFHKS DGSTVSVPMM DATA SEQUENCE AQTNKFNYTE FTTPDGHYYD ILELPYHGDT LSMFIAAPYE KEVPLSALTN DATA SEQUENCE ILSAQLISHW KGNMTRLPRL LVLPKFSLET EVDLRKPLEN LGMTDMFRPF DATA SEQUENCE QADFTSLSDQ EPLHVALALQ KVKIEVNESG TVASSSTAVI VSARMAPEEI DATA SEQUENCE IIDRPFLFVV RHNPTGTVLF MGQVMEP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.350 175.328 0.036 0.000 0.993 3 H CA 0.000 55.890 56.048 -0.263 0.000 1.023 3 H CB 0.000 29.081 29.762 -1.135 0.000 1.292 4 P HA -0.123 nan 4.420 nan 0.000 0.252 4 P C -1.617 175.721 177.300 0.064 0.000 1.126 4 P CA 0.677 63.789 63.100 0.021 0.000 0.777 4 P CB -0.253 31.442 31.700 -0.008 0.000 0.711 5 P HA -0.297 nan 4.420 nan 0.000 0.183 5 P C 1.182 178.539 177.300 0.095 0.000 1.133 5 P CA 1.971 65.113 63.100 0.069 0.000 0.676 5 P CB -0.737 30.983 31.700 0.033 0.000 0.566 6 S N -3.578 112.191 115.700 0.115 0.000 2.593 6 S HA -0.035 4.435 4.470 0.000 0.000 0.217 6 S C 1.479 176.183 174.600 0.174 0.000 0.966 6 S CA -0.196 58.074 58.200 0.117 0.000 0.914 6 S CB -0.528 62.720 63.200 0.079 0.000 0.776 6 S HN 0.092 nan 8.310 nan 0.000 0.523 7 Y N 2.172 122.514 120.300 0.071 0.000 2.220 7 Y HA -0.056 4.494 4.550 0.000 0.000 0.291 7 Y C 2.401 178.337 175.900 0.059 0.000 1.129 7 Y CA 1.240 59.410 58.100 0.117 0.000 1.161 7 Y CB -0.901 37.618 38.460 0.098 0.000 0.997 7 Y HN 0.224 nan 8.280 nan 0.000 0.522 8 V N 0.040 120.036 119.914 0.136 0.000 2.287 8 V HA -0.248 3.872 4.120 0.000 0.000 0.248 8 V C 2.291 178.405 176.094 0.034 0.000 1.053 8 V CA 2.291 64.506 62.300 -0.142 0.000 1.027 8 V CB -1.578 30.055 31.823 -0.316 0.000 0.646 8 V HN 0.335 nan 8.190 nan 0.000 0.447 9 A N -0.415 122.478 122.820 0.121 0.000 1.908 9 A HA -0.295 4.025 4.320 0.000 0.000 0.218 9 A C 2.162 179.872 177.584 0.209 0.000 1.181 9 A CA 2.448 54.582 52.037 0.161 0.000 0.627 9 A CB -1.151 17.934 19.000 0.142 0.000 0.818 9 A HN 0.892 nan 8.150 nan 0.000 0.445 10 H N -0.263 118.888 119.070 0.136 0.000 2.299 10 H HA 0.031 4.587 4.556 0.000 0.000 0.302 10 H C 1.834 177.278 175.328 0.194 0.000 1.078 10 H CA 1.948 58.079 56.048 0.138 0.000 1.323 10 H CB -0.341 29.489 29.762 0.112 0.000 1.381 10 H HN 0.341 nan 8.280 nan 0.000 0.498 11 L N -0.330 121.022 121.223 0.216 0.000 2.012 11 L HA -0.207 4.133 4.340 0.000 0.000 0.210 11 L C 2.827 179.840 176.870 0.238 0.000 1.073 11 L CA 1.132 56.099 54.840 0.212 0.000 0.748 11 L CB -0.760 41.482 42.059 0.305 0.000 0.891 11 L HN 0.428 nan 8.230 nan 0.000 0.431 12 A N -0.674 122.308 122.820 0.270 0.000 1.869 12 A HA -0.283 4.038 4.320 0.000 0.000 0.218 12 A C 2.502 180.239 177.584 0.256 0.000 1.203 12 A CA 2.529 54.756 52.037 0.317 0.000 0.638 12 A CB -0.925 18.232 19.000 0.262 0.000 0.831 12 A HN 0.388 nan 8.150 nan 0.000 0.450 13 S N -0.761 115.032 115.700 0.154 0.000 2.356 13 S HA -0.176 4.294 4.470 0.000 0.000 0.223 13 S C 1.824 176.438 174.600 0.024 0.000 1.032 13 S CA 1.582 59.835 58.200 0.088 0.000 1.005 13 S CB -0.477 62.752 63.200 0.049 0.000 0.867 13 S HN 0.723 nan 8.310 nan 0.000 0.449 14 D N 0.223 120.582 120.400 -0.068 0.000 2.123 14 D HA -0.141 4.499 4.640 0.000 0.000 0.196 14 D C 1.647 177.984 176.300 0.062 0.000 0.992 14 D CA 1.070 55.019 54.000 -0.085 0.000 0.833 14 D CB -0.189 40.495 40.800 -0.194 0.000 0.954 14 D HN 0.383 nan 8.370 nan 0.000 0.455 15 F N 0.365 120.319 119.950 0.006 0.000 2.163 15 F HA 0.095 4.622 4.527 0.000 0.000 0.297 15 F C 2.159 177.996 175.800 0.061 0.000 1.094 15 F CA 1.818 59.836 58.000 0.029 0.000 1.290 15 F CB -0.643 38.379 39.000 0.037 0.000 1.017 15 F HN -0.008 nan 8.300 nan 0.000 0.483 16 G N 0.363 109.179 108.800 0.026 0.000 2.440 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 16 G C 1.709 176.617 174.900 0.014 0.000 1.154 16 G CA 1.360 46.471 45.100 0.018 0.000 0.767 16 G HN 0.353 nan 8.290 nan 0.000 0.552 17 V N 0.853 120.768 119.914 0.003 0.000 2.295 17 V HA -0.183 3.937 4.120 0.000 0.000 0.246 17 V C 2.915 178.992 176.094 -0.029 0.000 1.049 17 V CA 2.013 64.323 62.300 0.015 0.000 1.024 17 V CB -0.521 31.288 31.823 -0.023 0.000 0.648 17 V HN 0.331 nan 8.190 nan 0.000 0.447 18 R N -0.213 120.224 120.500 -0.105 0.000 2.105 18 R HA -0.129 4.211 4.340 0.000 0.000 0.239 18 R C 2.255 178.413 176.300 -0.236 0.000 1.135 18 R CA 1.484 57.498 56.100 -0.144 0.000 0.967 18 R CB -0.716 29.520 30.300 -0.107 0.000 0.861 18 R HN 0.429 nan 8.270 nan 0.000 0.442 19 V N 1.062 120.764 119.914 -0.354 0.000 2.295 19 V HA -0.264 3.856 4.120 0.000 0.000 0.246 19 V C 2.034 177.836 176.094 -0.487 0.000 1.049 19 V CA 1.902 63.967 62.300 -0.391 0.000 1.024 19 V CB -0.641 30.973 31.823 -0.348 0.000 0.648 19 V HN 0.210 nan 8.190 nan 0.000 0.447 20 F N 1.112 120.661 119.950 -0.667 0.000 2.154 20 F HA -0.253 4.275 4.527 0.000 0.000 0.301 20 F C 2.490 178.031 175.800 -0.431 0.000 1.087 20 F CA 1.973 59.515 58.000 -0.764 0.000 1.274 20 F CB -0.411 38.328 39.000 -0.435 0.000 1.009 20 F HN 0.203 nan 8.300 nan 0.000 0.485 21 Q N -0.374 119.174 119.800 -0.419 0.000 2.096 21 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 21 Q C 2.197 177.934 176.000 -0.438 0.000 0.982 21 Q CA 1.612 57.159 55.803 -0.426 0.000 0.850 21 Q CB -0.363 28.257 28.738 -0.197 0.000 0.901 21 Q HN 0.506 nan 8.270 nan 0.000 0.422 22 Q N 0.040 119.622 119.800 -0.364 0.000 2.084 22 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 22 Q C 2.329 178.121 176.000 -0.346 0.000 0.978 22 Q CA 1.044 56.673 55.803 -0.290 0.000 0.844 22 Q CB -0.414 28.188 28.738 -0.226 0.000 0.898 22 Q HN 0.260 nan 8.270 nan 0.000 0.426 23 V N 1.389 121.013 119.914 -0.483 0.000 2.287 23 V HA -0.270 3.850 4.120 0.000 0.000 0.248 23 V C 2.403 178.227 176.094 -0.449 0.000 1.053 23 V CA 1.895 63.928 62.300 -0.445 0.000 1.027 23 V CB -1.075 30.448 31.823 -0.499 0.000 0.646 23 V HN 0.347 nan 8.190 nan 0.000 0.447 24 A N -0.961 121.447 122.820 -0.687 0.000 1.930 24 A HA -0.267 4.053 4.320 0.000 0.000 0.217 24 A C 2.143 179.531 177.584 -0.325 0.000 1.175 24 A CA 1.772 53.471 52.037 -0.562 0.000 0.627 24 A CB -0.462 18.052 19.000 -0.811 0.000 0.815 24 A HN 0.631 nan 8.150 nan 0.000 0.443 25 Q N -0.849 118.774 119.800 -0.295 0.000 2.291 25 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 25 Q C 2.066 177.974 176.000 -0.154 0.000 0.970 25 Q CA 1.069 56.757 55.803 -0.190 0.000 0.876 25 Q CB -0.254 28.383 28.738 -0.169 0.000 0.935 25 Q HN 0.686 nan 8.270 nan 0.000 0.455 26 A N 0.350 123.070 122.820 -0.167 0.000 2.178 26 A HA 0.022 4.342 4.320 0.000 0.000 0.211 26 A C 1.222 178.742 177.584 -0.107 0.000 1.157 26 A CA 0.541 52.503 52.037 -0.125 0.000 0.780 26 A CB 0.428 19.354 19.000 -0.124 0.000 0.828 26 A HN 0.225 nan 8.150 nan 0.000 0.476 27 S N -0.072 115.553 115.700 -0.125 0.000 2.740 27 S HA 0.292 4.763 4.470 0.000 0.000 0.244 27 S C -0.117 174.430 174.600 -0.088 0.000 1.101 27 S CA -0.606 57.539 58.200 -0.092 0.000 1.123 27 S CB -0.216 62.938 63.200 -0.075 0.000 1.012 27 S HN 0.515 nan 8.310 nan 0.000 0.491 28 K N 1.957 122.303 120.400 -0.088 0.000 2.524 28 K HA -0.013 4.307 4.320 0.000 0.000 0.279 28 K C -0.018 176.553 176.600 -0.049 0.000 0.993 28 K CA 0.816 57.059 56.287 -0.073 0.000 1.030 28 K CB 0.030 32.489 32.500 -0.068 0.000 0.891 28 K HN 0.170 nan 8.250 nan 0.000 0.488 29 D N 0.905 121.283 120.400 -0.037 0.000 2.603 29 D HA -0.160 4.480 4.640 0.000 0.000 0.180 29 D C -0.660 175.630 176.300 -0.018 0.000 0.972 29 D CA 1.335 55.324 54.000 -0.020 0.000 1.022 29 D CB -0.423 40.368 40.800 -0.015 0.000 1.079 29 D HN 0.708 nan 8.370 nan 0.000 0.455 30 R N 0.562 121.046 120.500 -0.025 0.000 2.732 30 R HA 0.456 4.796 4.340 0.000 0.000 0.278 30 R C 0.109 176.399 176.300 -0.016 0.000 0.976 30 R CA -0.766 55.323 56.100 -0.018 0.000 0.963 30 R CB 0.853 31.144 30.300 -0.016 0.000 1.150 30 R HN -0.100 nan 8.270 nan 0.000 0.478 31 N N 0.694 119.387 118.700 -0.011 0.000 2.492 31 N HA 0.136 4.876 4.740 0.000 0.000 0.262 31 N C -1.051 174.492 175.510 0.055 0.000 1.202 31 N CA 0.269 53.318 53.050 -0.001 0.000 0.926 31 N CB 1.060 39.544 38.487 -0.006 0.000 1.078 31 N HN 0.177 nan 8.380 nan 0.000 0.454 32 V N 2.231 122.209 119.914 0.106 0.000 2.610 32 V HA 0.232 4.352 4.120 0.000 0.000 0.298 32 V C -0.575 175.688 176.094 0.282 0.000 1.067 32 V CA -0.829 61.581 62.300 0.182 0.000 0.894 32 V CB 2.153 34.075 31.823 0.165 0.000 1.015 32 V HN 0.339 nan 8.190 nan 0.000 0.432 33 V N 6.347 126.460 119.914 0.332 0.000 2.513 33 V HA 0.824 4.944 4.120 0.000 0.000 0.299 33 V C -1.271 175.102 176.094 0.464 0.000 1.035 33 V CA -0.317 62.228 62.300 0.409 0.000 0.889 33 V CB 1.739 33.856 31.823 0.490 0.000 0.988 33 V HN 0.722 nan 8.190 nan 0.000 0.440 34 F N 4.085 124.173 119.950 0.230 0.000 2.664 34 F HA 0.721 5.248 4.527 0.000 0.000 0.317 34 F C -0.295 175.605 175.800 0.166 0.000 1.108 34 F CA -0.416 57.716 58.000 0.219 0.000 0.957 34 F CB 2.336 41.516 39.000 0.299 0.000 1.365 34 F HN 0.427 nan 8.300 nan 0.000 0.475 35 S N 3.966 119.315 115.700 -0.586 0.000 2.653 35 S HA 0.433 4.903 4.470 0.000 0.000 0.272 35 S C -2.399 171.994 174.600 -0.345 0.000 1.221 35 S CA -1.519 56.433 58.200 -0.413 0.000 1.149 35 S CB 1.184 64.126 63.200 -0.431 0.000 1.029 35 S HN 0.396 nan 8.310 nan 0.000 0.481 36 P HA -0.128 nan 4.420 nan 0.000 0.215 36 P C 1.030 178.373 177.300 0.073 0.000 1.157 36 P CA 0.836 64.032 63.100 0.160 0.000 0.868 36 P CB -0.072 31.702 31.700 0.123 0.000 0.788 37 Y N 0.720 120.968 120.300 -0.088 0.000 2.128 37 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 37 Y C 2.401 178.276 175.900 -0.042 0.000 1.154 37 Y CA 2.167 60.234 58.100 -0.055 0.000 1.149 37 Y CB -1.257 37.129 38.460 -0.123 0.000 0.976 37 Y HN -0.136 nan 8.280 nan 0.000 0.505 38 G N -0.454 108.163 108.800 -0.305 0.000 2.422 38 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 38 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 38 G C 1.793 176.541 174.900 -0.253 0.000 1.146 38 G CA 1.122 46.010 45.100 -0.353 0.000 0.769 38 G HN 0.438 nan 8.290 nan 0.000 0.547 39 V N 0.982 120.801 119.914 -0.159 0.000 2.453 39 V HA 0.072 4.192 4.120 0.000 0.000 0.247 39 V C 3.118 179.281 176.094 0.115 0.000 1.048 39 V CA 2.215 64.517 62.300 0.004 0.000 1.049 39 V CB -0.364 31.538 31.823 0.130 0.000 0.672 39 V HN 0.428 nan 8.190 nan 0.000 0.457 40 A N -0.913 121.982 122.820 0.125 0.000 1.898 40 A HA -0.186 4.134 4.320 0.000 0.000 0.216 40 A C 2.555 180.143 177.584 0.007 0.000 1.181 40 A CA 2.155 54.320 52.037 0.214 0.000 0.620 40 A CB -0.935 18.220 19.000 0.258 0.000 0.819 40 A HN 0.593 nan 8.150 nan 0.000 0.442 41 S N -0.739 114.845 115.700 -0.193 0.000 2.348 41 S HA -0.144 4.326 4.470 0.000 0.000 0.221 41 S C 1.964 176.446 174.600 -0.198 0.000 1.033 41 S CA 1.798 59.847 58.200 -0.251 0.000 1.010 41 S CB -0.630 62.242 63.200 -0.546 0.000 0.891 41 S HN 0.487 nan 8.310 nan 0.000 0.442 42 V N 1.792 121.603 119.914 -0.171 0.000 2.515 42 V HA -0.012 4.109 4.120 0.000 0.000 0.250 42 V C 2.239 178.277 176.094 -0.095 0.000 1.058 42 V CA 1.438 63.652 62.300 -0.143 0.000 1.064 42 V CB -0.467 31.302 31.823 -0.090 0.000 0.675 42 V HN 0.535 nan 8.190 nan 0.000 0.461 43 L N -0.222 120.981 121.223 -0.033 0.000 2.156 43 L HA -0.024 4.316 4.340 0.000 0.000 0.208 43 L C 2.745 179.560 176.870 -0.092 0.000 1.095 43 L CA 1.873 56.697 54.840 -0.025 0.000 0.770 43 L CB -1.477 40.610 42.059 0.047 0.000 0.914 43 L HN 0.461 nan 8.230 nan 0.000 0.439 44 A N -0.219 122.547 122.820 -0.090 0.000 1.902 44 A HA -0.239 4.081 4.320 0.000 0.000 0.217 44 A C 2.333 179.909 177.584 -0.014 0.000 1.181 44 A CA 1.577 53.600 52.037 -0.024 0.000 0.623 44 A CB -0.364 18.728 19.000 0.154 0.000 0.818 44 A HN 0.296 nan 8.150 nan 0.000 0.443 45 M N -1.411 118.026 119.600 -0.271 0.000 2.080 45 M HA -0.158 4.322 4.480 0.000 0.000 0.260 45 M C 2.177 178.476 176.300 -0.002 0.000 1.068 45 M CA 1.634 56.612 55.300 -0.537 0.000 1.109 45 M CB -0.412 31.741 32.600 -0.745 0.000 1.342 45 M HN 0.442 nan 8.290 nan 0.000 0.405 46 L N 0.650 121.869 121.223 -0.006 0.000 2.081 46 L HA -0.281 4.059 4.340 0.000 0.000 0.212 46 L C 2.346 179.270 176.870 0.090 0.000 1.080 46 L CA 1.914 56.798 54.840 0.074 0.000 0.754 46 L CB -0.651 41.434 42.059 0.043 0.000 0.893 46 L HN 0.354 nan 8.230 nan 0.000 0.433 47 Q N -0.963 118.855 119.800 0.031 0.000 2.133 47 Q HA -0.273 4.067 4.340 0.000 0.000 0.208 47 Q C 2.311 178.361 176.000 0.083 0.000 0.991 47 Q CA 2.031 57.835 55.803 0.002 0.000 0.867 47 Q CB -0.362 28.353 28.738 -0.039 0.000 0.911 47 Q HN 0.551 nan 8.270 nan 0.000 0.417 48 L N 0.336 121.685 121.223 0.210 0.000 2.127 48 L HA -0.179 4.161 4.340 0.000 0.000 0.211 48 L C 2.546 179.649 176.870 0.389 0.000 1.089 48 L CA 1.734 56.755 54.840 0.301 0.000 0.757 48 L CB -0.788 41.548 42.059 0.462 0.000 0.899 48 L HN 0.460 nan 8.230 nan 0.000 0.434 49 T N -4.543 110.210 114.554 0.332 0.000 3.085 49 T HA -0.036 4.314 4.350 0.000 0.000 0.263 49 T C 0.986 175.729 174.700 0.072 0.000 1.127 49 T CA 0.557 62.761 62.100 0.173 0.000 1.103 49 T CB -0.606 68.363 68.868 0.169 0.000 0.921 49 T HN 0.419 nan 8.240 nan 0.000 0.510 50 T N -1.394 113.119 114.554 -0.068 0.000 2.884 50 T HA 0.738 5.088 4.350 0.000 0.000 0.277 50 T C 0.279 174.869 174.700 -0.182 0.000 0.976 50 T CA -0.240 61.662 62.100 -0.330 0.000 0.956 50 T CB 1.617 70.205 68.868 -0.466 0.000 1.113 50 T HN 0.563 nan 8.240 nan 0.000 0.554 51 G N -2.341 106.316 108.800 -0.238 0.000 2.550 51 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 51 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 51 G C 0.167 174.981 174.900 -0.142 0.000 1.402 51 G CA -0.011 45.011 45.100 -0.131 0.000 0.784 51 G HN 1.753 nan 8.290 nan 0.000 0.482 52 G N -0.330 108.417 108.800 -0.089 0.000 2.566 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 52 G C 0.886 175.735 174.900 -0.085 0.000 1.225 52 G CA 0.881 45.936 45.100 -0.075 0.000 0.966 52 G HN 0.849 nan 8.290 nan 0.000 0.560 53 E N 0.061 120.215 120.200 -0.076 0.000 2.274 53 E HA -0.002 4.348 4.350 0.000 0.000 0.194 53 E C 2.855 179.397 176.600 -0.097 0.000 0.996 53 E CA 1.460 57.819 56.400 -0.068 0.000 0.840 53 E CB -0.537 29.137 29.700 -0.044 0.000 0.772 53 E HN 0.518 nan 8.360 nan 0.000 0.491 54 T N 0.745 115.212 114.554 -0.144 0.000 2.857 54 T HA -0.137 4.213 4.350 0.000 0.000 0.266 54 T C 1.830 176.395 174.700 -0.224 0.000 1.048 54 T CA 1.104 63.077 62.100 -0.211 0.000 1.139 54 T CB 0.014 68.671 68.868 -0.351 0.000 0.874 54 T HN 0.208 nan 8.240 nan 0.000 0.455 55 Q N 0.201 119.876 119.800 -0.208 0.000 2.123 55 Q HA -0.120 4.220 4.340 0.000 0.000 0.199 55 Q C 2.425 178.342 176.000 -0.138 0.000 0.966 55 Q CA 0.904 56.601 55.803 -0.177 0.000 0.845 55 Q CB 0.028 28.682 28.738 -0.141 0.000 0.907 55 Q HN 0.330 nan 8.270 nan 0.000 0.439 56 Q N 0.508 120.242 119.800 -0.110 0.000 2.050 56 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 56 Q C 1.978 177.925 176.000 -0.089 0.000 0.980 56 Q CA 1.676 57.427 55.803 -0.087 0.000 0.840 56 Q CB -0.171 28.529 28.738 -0.063 0.000 0.898 56 Q HN 0.528 nan 8.270 nan 0.000 0.424 57 Q N -0.123 119.626 119.800 -0.084 0.000 2.061 57 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 57 Q C 2.220 178.167 176.000 -0.087 0.000 0.984 57 Q CA 1.400 57.165 55.803 -0.064 0.000 0.846 57 Q CB -0.226 28.486 28.738 -0.044 0.000 0.902 57 Q HN 0.388 nan 8.270 nan 0.000 0.421 58 I N 0.594 121.086 120.570 -0.130 0.000 2.226 58 I HA -0.299 3.871 4.170 0.000 0.000 0.245 58 I C 2.345 178.296 176.117 -0.277 0.000 1.100 58 I CA 1.306 62.492 61.300 -0.190 0.000 1.374 58 I CB -0.340 37.540 38.000 -0.200 0.000 1.057 58 I HN 0.229 nan 8.210 nan 0.000 0.413 59 Q N 0.865 120.523 119.800 -0.236 0.000 2.079 59 Q HA -0.136 4.205 4.340 0.000 0.000 0.200 59 Q C 2.528 178.403 176.000 -0.209 0.000 0.974 59 Q CA 1.592 57.240 55.803 -0.259 0.000 0.840 59 Q CB -0.330 28.304 28.738 -0.174 0.000 0.898 59 Q HN 0.582 nan 8.270 nan 0.000 0.430 60 A N 1.273 124.012 122.820 -0.135 0.000 1.902 60 A HA -0.119 4.201 4.320 0.000 0.000 0.217 60 A C 2.288 179.827 177.584 -0.075 0.000 1.181 60 A CA 1.680 53.667 52.037 -0.082 0.000 0.623 60 A CB -0.720 18.251 19.000 -0.049 0.000 0.818 60 A HN 0.390 nan 8.150 nan 0.000 0.443 61 A N -0.818 121.950 122.820 -0.087 0.000 1.930 61 A HA 0.048 4.368 4.320 0.000 0.000 0.215 61 A C 2.190 179.690 177.584 -0.140 0.000 1.176 61 A CA 1.505 53.538 52.037 -0.006 0.000 0.632 61 A CB -0.426 18.654 19.000 0.132 0.000 0.819 61 A HN 0.511 nan 8.150 nan 0.000 0.445 62 M N -1.785 117.504 119.600 -0.519 0.000 2.447 62 M HA 0.136 4.616 4.480 0.000 0.000 0.264 62 M C 1.581 177.670 176.300 -0.351 0.000 1.095 62 M CA 1.000 55.820 55.300 -0.799 0.000 1.125 62 M CB 0.085 31.927 32.600 -1.263 0.000 1.389 62 M HN 0.632 nan 8.290 nan 0.000 0.459 63 G N 1.571 110.237 108.800 -0.224 0.000 2.175 63 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 63 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 63 G C -0.039 174.874 174.900 0.021 0.000 0.982 63 G CA 0.289 45.362 45.100 -0.044 0.000 0.641 63 G HN 0.558 nan 8.290 nan 0.000 0.527 64 F N -1.598 118.261 119.950 -0.150 0.000 2.711 64 F HA 0.827 5.354 4.527 0.000 0.000 0.313 64 F C -0.732 174.997 175.800 -0.117 0.000 1.141 64 F CA -1.978 55.937 58.000 -0.143 0.000 0.941 64 F CB 0.909 39.815 39.000 -0.156 0.000 1.349 64 F HN -0.038 nan 8.300 nan 0.000 0.464 65 K N 1.951 122.455 120.400 0.174 0.000 2.235 65 K HA 0.394 4.714 4.320 0.000 0.000 0.266 65 K C 0.183 176.910 176.600 0.212 0.000 0.980 65 K CA -0.804 55.529 56.287 0.077 0.000 0.849 65 K CB 2.615 35.137 32.500 0.036 0.000 1.098 65 K HN 0.724 nan 8.250 nan 0.000 0.445 66 I N 2.120 122.787 120.570 0.162 0.000 2.567 66 I HA -0.216 3.955 4.170 0.000 0.000 0.257 66 I C 1.034 177.192 176.117 0.068 0.000 1.184 66 I CA 1.659 63.070 61.300 0.185 0.000 1.451 66 I CB -0.102 38.010 38.000 0.187 0.000 1.089 66 I HN 0.628 nan 8.210 nan 0.000 0.441 67 D N 0.105 120.540 120.400 0.058 0.000 2.333 67 D HA -0.019 4.621 4.640 0.000 0.000 0.208 67 D C 0.312 176.632 176.300 0.033 0.000 0.984 67 D CA 0.270 54.299 54.000 0.049 0.000 0.873 67 D CB -0.152 40.696 40.800 0.080 0.000 0.935 67 D HN 0.317 nan 8.370 nan 0.000 0.521 68 D N 1.052 121.471 120.400 0.032 0.000 2.423 68 D HA -0.021 4.619 4.640 0.000 0.000 0.238 68 D C 0.525 176.821 176.300 -0.007 0.000 1.142 68 D CA 0.041 54.049 54.000 0.013 0.000 0.884 68 D CB 0.606 41.414 40.800 0.014 0.000 1.199 68 D HN -0.209 nan 8.370 nan 0.000 0.438 69 K N 0.444 120.836 120.400 -0.013 0.000 2.511 69 K HA 0.211 4.531 4.320 0.000 0.000 0.280 69 K C 1.163 177.744 176.600 -0.032 0.000 1.008 69 K CA 1.012 57.285 56.287 -0.024 0.000 1.050 69 K CB -0.099 32.388 32.500 -0.021 0.000 0.889 69 K HN 0.570 nan 8.250 nan 0.000 0.484 70 G N 3.836 112.610 108.800 -0.042 0.000 2.253 70 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 70 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 70 G C 0.860 175.721 174.900 -0.065 0.000 0.998 70 G CA 0.486 45.558 45.100 -0.047 0.000 0.621 70 G HN 0.485 nan 8.290 nan 0.000 0.524 71 M N 0.722 120.276 119.600 -0.077 0.000 2.064 71 M HA 0.211 4.691 4.480 0.000 0.000 0.260 71 M C 3.047 179.289 176.300 -0.096 0.000 1.073 71 M CA 2.315 57.542 55.300 -0.121 0.000 1.124 71 M CB -1.816 30.734 32.600 -0.083 0.000 1.326 71 M HN 0.665 nan 8.290 nan 0.000 0.410 72 A N 1.141 123.901 122.820 -0.100 0.000 1.865 72 A HA -0.129 4.191 4.320 0.000 0.000 0.217 72 A C -0.183 177.327 177.584 -0.123 0.000 1.191 72 A CA 1.812 53.747 52.037 -0.170 0.000 0.623 72 A CB -2.238 16.561 19.000 -0.335 0.000 0.826 72 A HN 0.344 nan 8.150 nan 0.000 0.444 73 P HA -0.117 nan 4.420 nan 0.000 0.216 73 P C 1.625 178.934 177.300 0.015 0.000 1.150 73 P CA 1.942 65.011 63.100 -0.052 0.000 0.837 73 P CB -0.160 31.503 31.700 -0.061 0.000 0.786 74 A N -0.667 122.158 122.820 0.007 0.000 1.930 74 A HA -0.123 4.197 4.320 0.000 0.000 0.217 74 A C 2.231 179.865 177.584 0.083 0.000 1.175 74 A CA 1.258 53.330 52.037 0.058 0.000 0.627 74 A CB -1.578 17.426 19.000 0.006 0.000 0.815 74 A HN 0.120 nan 8.150 nan 0.000 0.443 75 L N -1.310 119.944 121.223 0.052 0.000 2.093 75 L HA -0.121 4.219 4.340 0.000 0.000 0.208 75 L C 2.833 179.801 176.870 0.164 0.000 1.085 75 L CA 0.768 55.676 54.840 0.114 0.000 0.755 75 L CB -0.436 41.698 42.059 0.124 0.000 0.904 75 L HN 0.238 nan 8.230 nan 0.000 0.435 76 R N -0.699 119.876 120.500 0.125 0.000 2.081 76 R HA -0.170 4.170 4.340 0.000 0.000 0.235 76 R C 2.151 178.583 176.300 0.219 0.000 1.131 76 R CA 1.340 57.533 56.100 0.156 0.000 0.960 76 R CB -0.939 29.399 30.300 0.063 0.000 0.856 76 R HN 0.533 nan 8.270 nan 0.000 0.436 77 H N -0.020 119.093 119.070 0.072 0.000 2.293 77 H HA -0.124 4.432 4.556 0.000 0.000 0.300 77 H C 1.960 177.326 175.328 0.063 0.000 1.082 77 H CA 1.573 57.655 56.048 0.056 0.000 1.308 77 H CB 0.114 29.895 29.762 0.031 0.000 1.375 77 H HN 0.015 nan 8.280 nan 0.000 0.495 78 L N 0.840 122.049 121.223 -0.023 0.000 2.043 78 L HA -0.244 4.096 4.340 0.000 0.000 0.212 78 L C 2.409 179.237 176.870 -0.071 0.000 1.075 78 L CA 1.863 56.640 54.840 -0.106 0.000 0.752 78 L CB -1.238 40.838 42.059 0.029 0.000 0.891 78 L HN 0.337 nan 8.230 nan 0.000 0.432 79 Y N 0.282 120.575 120.300 -0.011 0.000 2.145 79 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 79 Y C 2.567 178.459 175.900 -0.014 0.000 1.145 79 Y CA 2.209 60.327 58.100 0.029 0.000 1.148 79 Y CB -0.244 38.279 38.460 0.106 0.000 0.981 79 Y HN 0.181 nan 8.280 nan 0.000 0.507 80 K N 0.062 120.417 120.400 -0.075 0.000 2.097 80 K HA -0.216 4.104 4.320 0.000 0.000 0.205 80 K C 2.185 178.699 176.600 -0.144 0.000 1.050 80 K CA 1.574 57.780 56.287 -0.136 0.000 0.938 80 K CB -0.197 32.332 32.500 0.049 0.000 0.718 80 K HN 0.417 nan 8.250 nan 0.000 0.442 81 E N 0.551 120.646 120.200 -0.175 0.000 2.153 81 E HA -0.172 4.178 4.350 0.000 0.000 0.194 81 E C 1.402 178.036 176.600 0.058 0.000 0.988 81 E CA 0.926 57.262 56.400 -0.107 0.000 0.811 81 E CB 0.099 29.632 29.700 -0.278 0.000 0.746 81 E HN 0.256 nan 8.360 nan 0.000 0.466 82 L N -0.429 120.735 121.223 -0.098 0.000 2.567 82 L HA 0.117 4.457 4.340 0.000 0.000 0.225 82 L C 1.798 178.590 176.870 -0.131 0.000 1.119 82 L CA -0.111 54.791 54.840 0.103 0.000 0.871 82 L CB 0.103 42.081 42.059 -0.135 0.000 1.036 82 L HN 0.108 nan 8.230 nan 0.000 0.459 83 M N 0.607 120.023 119.600 -0.306 0.000 2.431 83 M HA 0.247 4.727 4.480 0.000 0.000 0.237 83 M C 1.285 177.373 176.300 -0.354 0.000 1.130 83 M CA -0.023 55.030 55.300 -0.411 0.000 1.002 83 M CB -0.498 31.767 32.600 -0.559 0.000 1.524 83 M HN 0.189 nan 8.290 nan 0.000 0.482 84 G N 2.216 110.842 108.800 -0.290 0.000 2.597 84 G HA2 0.008 3.968 3.960 0.000 0.000 0.283 84 G HA3 0.008 3.968 3.960 0.000 0.000 0.283 84 G C -1.339 173.340 174.900 -0.368 0.000 1.319 84 G CA -0.484 44.495 45.100 -0.201 0.000 1.054 84 G HN 0.218 nan 8.290 nan 0.000 0.583 85 P HA -0.055 nan 4.420 nan 0.000 0.224 85 P C 1.781 179.038 177.300 -0.072 0.000 1.157 85 P CA 1.389 64.438 63.100 -0.085 0.000 0.799 85 P CB -0.107 31.612 31.700 0.031 0.000 0.809 86 W N 1.419 122.738 121.300 0.032 0.000 2.392 86 W HA -0.058 4.602 4.660 0.000 0.000 0.279 86 W C 0.133 176.731 176.519 0.131 0.000 1.225 86 W CA 0.236 57.606 57.345 0.042 0.000 1.233 86 W CB -2.019 27.421 29.460 -0.032 0.000 1.122 86 W HN -0.014 nan 8.180 nan 0.000 0.561 87 N N 2.602 120.806 118.700 -0.827 0.000 2.482 87 N HA 0.049 4.789 4.740 0.000 0.000 0.242 87 N C -0.541 174.815 175.510 -0.257 0.000 1.100 87 N CA 0.003 52.639 53.050 -0.689 0.000 0.946 87 N CB 0.315 38.014 38.487 -1.314 0.000 1.227 87 N HN 0.012 nan 8.380 nan 0.000 0.508 88 K N 2.752 123.126 120.400 -0.043 0.000 2.737 88 K HA 0.081 4.401 4.320 0.000 0.000 0.251 88 K C -0.720 175.835 176.600 -0.074 0.000 1.280 88 K CA -0.227 56.029 56.287 -0.051 0.000 1.219 88 K CB -0.236 32.245 32.500 -0.032 0.000 1.587 88 K HN 0.565 nan 8.250 nan 0.000 0.279 89 D N 0.931 121.282 120.400 -0.082 0.000 2.800 89 D HA -0.162 4.478 4.640 0.000 0.000 0.232 89 D C 0.164 176.454 176.300 -0.017 0.000 1.137 89 D CA 1.075 55.048 54.000 -0.045 0.000 0.718 89 D CB -0.738 40.036 40.800 -0.042 0.000 1.084 89 D HN 0.578 nan 8.370 nan 0.000 0.432 90 E N -0.557 119.626 120.200 -0.028 0.000 2.340 90 E HA 0.286 4.636 4.350 0.000 0.000 0.198 90 E C 0.786 177.436 176.600 0.084 0.000 0.961 90 E CA 0.148 56.505 56.400 -0.072 0.000 0.905 90 E CB 1.320 30.969 29.700 -0.085 0.000 0.884 90 E HN 0.425 nan 8.360 nan 0.000 0.491 91 I N 1.174 121.854 120.570 0.182 0.000 2.512 91 I HA 0.240 4.410 4.170 0.000 0.000 0.287 91 I C -1.453 174.789 176.117 0.209 0.000 1.069 91 I CA -0.459 61.027 61.300 0.310 0.000 1.056 91 I CB 1.666 39.884 38.000 0.363 0.000 1.229 91 I HN -0.117 nan 8.210 nan 0.000 0.429 92 S N 4.334 120.205 115.700 0.285 0.000 2.536 92 S HA 0.710 5.180 4.470 0.000 0.000 0.298 92 S C -0.595 174.168 174.600 0.273 0.000 1.083 92 S CA -0.649 57.689 58.200 0.231 0.000 0.995 92 S CB 2.016 65.336 63.200 0.200 0.000 1.058 92 S HN 0.662 nan 8.310 nan 0.000 0.488 93 T N 1.688 116.400 114.554 0.263 0.000 3.105 93 T HA 0.674 5.024 4.350 0.000 0.000 0.321 93 T C -1.242 173.616 174.700 0.263 0.000 1.135 93 T CA -0.435 61.830 62.100 0.275 0.000 1.053 93 T CB 1.065 70.123 68.868 0.316 0.000 1.133 93 T HN 0.752 nan 8.240 nan 0.000 0.463 94 T N 2.181 116.870 114.554 0.226 0.000 2.906 94 T HA 0.789 5.139 4.350 0.000 0.000 0.295 94 T C -1.552 173.236 174.700 0.148 0.000 1.075 94 T CA -0.924 61.311 62.100 0.226 0.000 1.005 94 T CB 1.912 70.999 68.868 0.365 0.000 1.136 94 T HN 0.458 nan 8.240 nan 0.000 0.498 95 D N 0.189 120.638 120.400 0.082 0.000 2.619 95 D HA 0.751 5.391 4.640 0.000 0.000 0.241 95 D C -0.978 175.217 176.300 -0.174 0.000 1.087 95 D CA -0.256 53.710 54.000 -0.056 0.000 0.851 95 D CB 2.024 42.730 40.800 -0.156 0.000 1.474 95 D HN 0.990 nan 8.370 nan 0.000 0.478 96 A N 1.767 124.415 122.820 -0.287 0.000 2.547 96 A HA 0.596 4.916 4.320 0.000 0.000 0.298 96 A C -1.517 175.719 177.584 -0.580 0.000 1.062 96 A CA -0.574 51.046 52.037 -0.694 0.000 0.748 96 A CB 0.736 18.995 19.000 -1.235 0.000 1.288 96 A HN 0.456 nan 8.150 nan 0.000 0.396 97 I N 2.357 122.513 120.570 -0.690 0.000 2.410 97 I HA 0.463 4.633 4.170 0.000 0.000 0.286 97 I C -1.292 174.473 176.117 -0.585 0.000 1.009 97 I CA -0.307 60.732 61.300 -0.435 0.000 1.111 97 I CB 1.302 39.141 38.000 -0.269 0.000 1.262 97 I HN 0.559 nan 8.210 nan 0.000 0.443 98 F N 6.097 125.948 119.950 -0.164 0.000 2.421 98 F HA 0.638 5.165 4.527 0.000 0.000 0.337 98 F C 0.078 175.842 175.800 -0.060 0.000 1.105 98 F CA -0.899 57.026 58.000 -0.126 0.000 1.049 98 F CB 1.643 40.629 39.000 -0.023 0.000 1.139 98 F HN 0.065 nan 8.300 nan 0.000 0.479 99 V N 2.907 122.833 119.914 0.020 0.000 2.876 99 V HA 0.414 4.534 4.120 0.000 0.000 0.312 99 V C -0.855 175.210 176.094 -0.047 0.000 1.085 99 V CA -0.826 61.467 62.300 -0.012 0.000 0.945 99 V CB 1.997 33.734 31.823 -0.144 0.000 1.017 99 V HN 0.713 nan 8.190 nan 0.000 0.428 100 Q N 4.428 124.255 119.800 0.045 0.000 2.263 100 Q HA 0.112 4.452 4.340 0.000 0.000 0.289 100 Q C 1.161 177.113 176.000 -0.081 0.000 1.061 100 Q CA 0.894 56.695 55.803 -0.003 0.000 0.927 100 Q CB 0.564 29.372 28.738 0.116 0.000 1.154 100 Q HN 0.667 nan 8.270 nan 0.000 0.378 101 R N 3.066 123.494 120.500 -0.120 0.000 2.103 101 R HA -0.173 4.167 4.340 0.000 0.000 0.242 101 R C 0.586 176.853 176.300 -0.055 0.000 1.142 101 R CA 1.854 57.900 56.100 -0.090 0.000 0.960 101 R CB 0.141 30.389 30.300 -0.087 0.000 0.858 101 R HN 0.733 nan 8.270 nan 0.000 0.439 102 D N 0.435 120.812 120.400 -0.039 0.000 2.269 102 D HA -0.028 4.612 4.640 0.000 0.000 0.208 102 D C 0.696 176.980 176.300 -0.027 0.000 0.963 102 D CA 0.402 54.387 54.000 -0.025 0.000 0.864 102 D CB 0.008 40.801 40.800 -0.013 0.000 0.936 102 D HN 0.146 nan 8.370 nan 0.000 0.505 103 L N 1.256 122.457 121.223 -0.036 0.000 2.525 103 L HA 0.002 4.342 4.340 0.000 0.000 0.278 103 L C 0.911 177.755 176.870 -0.043 0.000 1.218 103 L CA 0.466 55.280 54.840 -0.043 0.000 0.878 103 L CB 0.326 42.346 42.059 -0.065 0.000 1.127 103 L HN -0.274 nan 8.230 nan 0.000 0.492 104 K N 4.055 124.435 120.400 -0.034 0.000 2.284 104 K HA 0.388 4.708 4.320 0.000 0.000 0.287 104 K C -0.432 176.147 176.600 -0.036 0.000 1.081 104 K CA -0.358 55.914 56.287 -0.024 0.000 0.910 104 K CB 0.688 33.182 32.500 -0.011 0.000 1.088 104 K HN 0.419 nan 8.250 nan 0.000 0.478 105 L N 3.343 124.546 121.223 -0.033 0.000 2.439 105 L HA 0.246 4.586 4.340 0.000 0.000 0.261 105 L C 0.589 177.464 176.870 0.008 0.000 1.153 105 L CA -0.856 53.957 54.840 -0.045 0.000 0.808 105 L CB 0.877 42.920 42.059 -0.026 0.000 1.126 105 L HN 0.362 nan 8.230 nan 0.000 0.460 106 V N 0.380 120.308 119.914 0.024 0.000 2.811 106 V HA 0.097 4.217 4.120 0.000 0.000 0.302 106 V C 0.286 176.455 176.094 0.124 0.000 1.063 106 V CA -0.610 61.734 62.300 0.072 0.000 1.088 106 V CB 1.117 32.990 31.823 0.083 0.000 0.982 106 V HN 0.806 nan 8.190 nan 0.000 0.485 107 Q N 2.644 122.499 119.800 0.091 0.000 2.289 107 Q HA 0.342 4.682 4.340 0.000 0.000 0.273 107 Q C 1.166 177.230 176.000 0.107 0.000 1.029 107 Q CA 1.218 57.072 55.803 0.085 0.000 0.896 107 Q CB 0.723 29.492 28.738 0.053 0.000 1.182 107 Q HN 1.608 nan 8.270 nan 0.000 0.385 108 G N 3.863 112.729 108.800 0.110 0.000 2.213 108 G HA2 -0.345 3.615 3.960 0.000 0.000 0.236 108 G HA3 -0.345 3.615 3.960 0.000 0.000 0.236 108 G C 0.364 175.358 174.900 0.157 0.000 0.991 108 G CA 0.287 45.450 45.100 0.105 0.000 0.629 108 G HN 0.672 nan 8.290 nan 0.000 0.517 109 F N 1.648 121.662 119.950 0.106 0.000 2.051 109 F HA 0.081 4.608 4.527 0.000 0.000 0.296 109 F C 2.807 178.700 175.800 0.154 0.000 1.122 109 F CA 2.604 60.680 58.000 0.128 0.000 1.201 109 F CB -0.257 38.774 39.000 0.051 0.000 0.978 109 F HN 0.144 nan 8.300 nan 0.000 0.472 110 M N 0.615 120.269 119.600 0.090 0.000 2.110 110 M HA -0.181 4.299 4.480 0.000 0.000 0.257 110 M C -0.146 176.175 176.300 0.034 0.000 1.071 110 M CA 2.265 57.586 55.300 0.034 0.000 1.096 110 M CB -2.695 29.967 32.600 0.103 0.000 1.300 110 M HN 0.087 nan 8.290 nan 0.000 0.411 111 P HA -0.136 nan 4.420 nan 0.000 0.218 111 P C 1.423 178.821 177.300 0.163 0.000 1.149 111 P CA 1.465 64.636 63.100 0.119 0.000 0.817 111 P CB -0.403 31.341 31.700 0.073 0.000 0.785 112 H N -1.010 118.036 119.070 -0.041 0.000 2.389 112 H HA -0.095 4.461 4.556 0.000 0.000 0.299 112 H C 1.738 177.011 175.328 -0.091 0.000 1.081 112 H CA 1.106 57.110 56.048 -0.074 0.000 1.345 112 H CB -1.095 28.612 29.762 -0.092 0.000 1.393 112 H HN 0.008 nan 8.280 nan 0.000 0.520 113 F N -0.242 119.504 119.950 -0.340 0.000 2.084 113 F HA -0.138 4.389 4.527 0.000 0.000 0.296 113 F C 2.277 178.066 175.800 -0.018 0.000 1.111 113 F CA 1.541 59.374 58.000 -0.279 0.000 1.224 113 F CB -0.906 37.835 39.000 -0.432 0.000 0.991 113 F HN 0.188 nan 8.300 nan 0.000 0.471 114 F N 1.017 121.007 119.950 0.067 0.000 2.161 114 F HA -0.195 4.332 4.527 0.000 0.000 0.300 114 F C 2.556 178.316 175.800 -0.066 0.000 1.089 114 F CA 1.803 59.818 58.000 0.025 0.000 1.282 114 F CB -0.469 38.572 39.000 0.069 0.000 1.010 114 F HN -0.101 nan 8.300 nan 0.000 0.485 115 R N 0.956 121.463 120.500 0.010 0.000 2.080 115 R HA -0.136 4.204 4.340 0.000 0.000 0.236 115 R C 2.067 178.195 176.300 -0.287 0.000 1.137 115 R CA 2.263 58.307 56.100 -0.094 0.000 0.943 115 R CB -1.096 29.222 30.300 0.030 0.000 0.846 115 R HN 0.450 nan 8.270 nan 0.000 0.431 116 L N -1.058 119.911 121.223 -0.423 0.000 2.291 116 L HA 0.042 4.382 4.340 0.000 0.000 0.214 116 L C 1.298 177.553 176.870 -1.026 0.000 1.120 116 L CA 0.889 55.280 54.840 -0.749 0.000 0.799 116 L CB -0.240 41.205 42.059 -1.024 0.000 0.925 116 L HN 0.123 nan 8.230 nan 0.000 0.446 117 F N -1.634 118.031 119.950 -0.475 0.000 2.778 117 F HA 0.283 4.811 4.527 0.000 0.000 0.314 117 F C 0.755 176.287 175.800 -0.447 0.000 1.073 117 F CA -0.553 57.158 58.000 -0.482 0.000 1.218 117 F CB 0.397 38.990 39.000 -0.679 0.000 1.037 117 F HN -0.184 nan 8.300 nan 0.000 0.594 118 R N 0.971 121.185 120.500 -0.476 0.000 3.654 118 R HA -0.142 4.198 4.340 0.000 0.000 0.302 118 R C -0.378 175.786 176.300 -0.226 0.000 1.166 118 R CA 0.749 56.420 56.100 -0.714 0.000 0.810 118 R CB -2.890 27.150 30.300 -0.432 0.000 1.323 118 R HN 0.479 nan 8.270 nan 0.000 0.478 119 S N -2.919 112.783 115.700 0.004 0.000 2.638 119 S HA 0.720 5.190 4.470 0.000 0.000 0.274 119 S C -0.299 174.577 174.600 0.460 0.000 1.157 119 S CA -0.153 58.177 58.200 0.215 0.000 0.826 119 S CB 3.324 66.568 63.200 0.072 0.000 1.139 119 S HN 0.170 nan 8.310 nan 0.000 0.474 120 T N 0.090 114.867 114.554 0.373 0.000 2.908 120 T HA 0.604 4.954 4.350 0.000 0.000 0.290 120 T C -0.905 173.829 174.700 0.057 0.000 1.034 120 T CA -0.536 61.753 62.100 0.315 0.000 1.010 120 T CB 1.338 70.305 68.868 0.166 0.000 1.068 120 T HN 0.671 nan 8.240 nan 0.000 0.481 121 V N 4.680 124.480 119.914 -0.190 0.000 2.555 121 V HA 0.294 4.414 4.120 0.000 0.000 0.286 121 V C 0.197 176.104 176.094 -0.313 0.000 1.044 121 V CA -0.214 61.857 62.300 -0.383 0.000 1.026 121 V CB 0.803 32.361 31.823 -0.443 0.000 0.981 121 V HN 0.814 nan 8.190 nan 0.000 0.480 122 K N 4.006 124.131 120.400 -0.459 0.000 2.218 122 K HA 0.384 4.705 4.320 0.000 0.000 0.276 122 K C -0.229 176.251 176.600 -0.199 0.000 1.022 122 K CA 0.003 56.072 56.287 -0.362 0.000 0.946 122 K CB 0.554 32.707 32.500 -0.579 0.000 1.000 122 K HN 0.624 nan 8.250 nan 0.000 0.468 123 Q N 1.332 121.063 119.800 -0.116 0.000 2.307 123 Q HA 0.500 4.840 4.340 0.000 0.000 0.262 123 Q C -1.015 174.909 176.000 -0.126 0.000 0.961 123 Q CA -0.914 54.821 55.803 -0.114 0.000 0.882 123 Q CB 1.573 30.258 28.738 -0.089 0.000 1.264 123 Q HN 0.466 nan 8.270 nan 0.000 0.446 124 V N -1.261 118.494 119.914 -0.264 0.000 3.007 124 V HA 0.475 4.595 4.120 0.000 0.000 0.311 124 V C -0.944 174.863 176.094 -0.479 0.000 1.120 124 V CA -1.187 60.881 62.300 -0.387 0.000 0.980 124 V CB 2.190 33.656 31.823 -0.594 0.000 1.033 124 V HN 0.587 nan 8.190 nan 0.000 0.429 125 D N 1.578 121.796 120.400 -0.303 0.000 2.441 125 D HA 0.398 5.039 4.640 0.000 0.000 0.221 125 D C 0.333 176.545 176.300 -0.147 0.000 1.156 125 D CA -0.390 53.503 54.000 -0.177 0.000 0.896 125 D CB 0.576 41.330 40.800 -0.077 0.000 1.028 125 D HN 0.445 nan 8.370 nan 0.000 0.509 126 F N 1.232 121.170 119.950 -0.019 0.000 2.502 126 F HA -0.088 4.439 4.527 0.000 0.000 0.298 126 F C 2.612 178.400 175.800 -0.020 0.000 1.111 126 F CA 0.495 58.479 58.000 -0.028 0.000 1.445 126 F CB -0.468 38.506 39.000 -0.044 0.000 1.081 126 F HN 0.365 nan 8.300 nan 0.000 0.558 127 S N -0.919 114.865 115.700 0.140 0.000 2.447 127 S HA -0.168 4.302 4.470 0.000 0.000 0.233 127 S C 1.083 175.721 174.600 0.063 0.000 1.006 127 S CA 0.647 58.897 58.200 0.083 0.000 0.957 127 S CB -0.376 62.854 63.200 0.050 0.000 0.773 127 S HN 0.288 nan 8.310 nan 0.000 0.507 128 E N 1.922 122.156 120.200 0.058 0.000 2.206 128 E HA 0.328 4.678 4.350 0.000 0.000 0.244 128 E C 0.942 177.581 176.600 0.065 0.000 1.055 128 E CA -0.149 56.275 56.400 0.040 0.000 0.970 128 E CB 0.732 30.441 29.700 0.016 0.000 1.256 128 E HN 0.242 nan 8.360 nan 0.000 0.456 129 V N 2.236 122.195 119.914 0.075 0.000 2.332 129 V HA -0.240 3.880 4.120 0.000 0.000 0.248 129 V C 1.435 177.578 176.094 0.082 0.000 1.055 129 V CA 1.747 64.101 62.300 0.090 0.000 1.038 129 V CB -0.077 31.784 31.823 0.063 0.000 0.651 129 V HN 0.437 nan 8.190 nan 0.000 0.450 130 E N 0.411 120.647 120.200 0.061 0.000 2.152 130 E HA -0.172 4.178 4.350 0.000 0.000 0.192 130 E C 2.289 178.949 176.600 0.100 0.000 0.983 130 E CA 1.408 57.850 56.400 0.071 0.000 0.818 130 E CB -0.392 29.334 29.700 0.043 0.000 0.758 130 E HN 0.623 nan 8.360 nan 0.000 0.467 131 R N 1.490 122.030 120.500 0.066 0.000 2.066 131 R HA -0.032 4.308 4.340 0.000 0.000 0.232 131 R C 2.150 178.525 176.300 0.124 0.000 1.131 131 R CA 1.677 57.819 56.100 0.071 0.000 0.955 131 R CB -0.868 29.441 30.300 0.015 0.000 0.851 131 R HN 0.124 nan 8.270 nan 0.000 0.432 132 A N 0.836 123.711 122.820 0.092 0.000 1.859 132 A HA -0.248 4.072 4.320 0.000 0.000 0.217 132 A C 2.249 179.886 177.584 0.088 0.000 1.198 132 A CA 2.078 54.168 52.037 0.087 0.000 0.629 132 A CB -0.658 18.494 19.000 0.253 0.000 0.830 132 A HN 0.423 nan 8.150 nan 0.000 0.446 133 R N -2.125 118.439 120.500 0.108 0.000 2.096 133 R HA -0.164 4.176 4.340 0.000 0.000 0.240 133 R C 2.056 178.408 176.300 0.087 0.000 1.139 133 R CA 1.742 57.885 56.100 0.072 0.000 0.952 133 R CB -0.559 29.790 30.300 0.082 0.000 0.854 133 R HN 0.615 nan 8.270 nan 0.000 0.436 134 F N 1.509 121.463 119.950 0.006 0.000 2.171 134 F HA -0.182 4.345 4.527 0.000 0.000 0.300 134 F C 1.966 177.784 175.800 0.029 0.000 1.090 134 F CA 1.185 59.194 58.000 0.016 0.000 1.293 134 F CB -0.015 38.992 39.000 0.012 0.000 1.013 134 F HN -0.119 nan 8.300 nan 0.000 0.486 135 I N 0.671 121.368 120.570 0.211 0.000 2.127 135 I HA -0.324 3.846 4.170 0.000 0.000 0.241 135 I C 2.549 178.693 176.117 0.044 0.000 1.075 135 I CA 1.693 63.088 61.300 0.158 0.000 1.334 135 I CB -1.427 36.650 38.000 0.128 0.000 1.040 135 I HN 0.204 nan 8.210 nan 0.000 0.405 136 I N 0.853 121.319 120.570 -0.173 0.000 2.163 136 I HA -0.341 3.829 4.170 0.000 0.000 0.243 136 I C 2.357 178.448 176.117 -0.043 0.000 1.085 136 I CA 1.822 62.896 61.300 -0.376 0.000 1.347 136 I CB -0.527 37.113 38.000 -0.600 0.000 1.044 136 I HN 0.307 nan 8.210 nan 0.000 0.408 137 N N 0.777 119.433 118.700 -0.073 0.000 2.142 137 N HA -0.240 4.500 4.740 0.000 0.000 0.186 137 N C 1.552 177.023 175.510 -0.065 0.000 1.023 137 N CA 1.598 54.618 53.050 -0.050 0.000 0.852 137 N CB -0.068 38.359 38.487 -0.100 0.000 0.998 137 N HN 0.242 nan 8.380 nan 0.000 0.424 138 D N -0.642 119.637 120.400 -0.201 0.000 2.178 138 D HA -0.182 4.458 4.640 0.000 0.000 0.201 138 D C 1.672 178.006 176.300 0.057 0.000 0.980 138 D CA 0.789 54.680 54.000 -0.183 0.000 0.842 138 D CB -0.159 40.435 40.800 -0.343 0.000 0.948 138 D HN 0.430 nan 8.370 nan 0.000 0.472 139 W N 0.858 122.210 121.300 0.086 0.000 2.332 139 W HA -0.240 4.420 4.660 0.000 0.000 0.321 139 W C 1.718 178.386 176.519 0.248 0.000 1.219 139 W CA 1.241 58.724 57.345 0.230 0.000 1.277 139 W CB -0.686 28.969 29.460 0.326 0.000 1.161 139 W HN -0.100 nan 8.180 nan 0.000 0.476 140 V N 1.645 121.783 119.914 0.373 0.000 2.287 140 V HA -0.351 3.769 4.120 0.000 0.000 0.248 140 V C 2.560 178.707 176.094 0.088 0.000 1.053 140 V CA 2.623 65.070 62.300 0.246 0.000 1.027 140 V CB -1.179 30.782 31.823 0.230 0.000 0.646 140 V HN 0.173 nan 8.190 nan 0.000 0.447 141 K N 0.533 120.950 120.400 0.028 0.000 2.002 141 K HA -0.229 4.091 4.320 0.000 0.000 0.209 141 K C 2.273 178.824 176.600 -0.082 0.000 1.048 141 K CA 2.203 58.471 56.287 -0.031 0.000 0.930 141 K CB -0.437 32.027 32.500 -0.060 0.000 0.714 141 K HN 0.675 nan 8.250 nan 0.000 0.438 142 T N -1.837 112.636 114.554 -0.134 0.000 2.833 142 T HA -0.129 4.221 4.350 0.000 0.000 0.269 142 T C 1.156 175.602 174.700 -0.423 0.000 1.054 142 T CA 1.396 63.329 62.100 -0.278 0.000 1.135 142 T CB -0.492 68.168 68.868 -0.347 0.000 0.869 142 T HN 0.393 nan 8.240 nan 0.000 0.466 143 H N 1.381 120.258 119.070 -0.322 0.000 2.524 143 H HA 0.320 4.876 4.556 0.000 0.000 0.280 143 H C 1.100 176.382 175.328 -0.077 0.000 1.018 143 H CA 0.807 56.711 56.048 -0.240 0.000 1.165 143 H CB 0.169 29.718 29.762 -0.354 0.000 1.411 143 H HN 0.610 nan 8.280 nan 0.000 0.569 144 T N -2.655 111.908 114.554 0.016 0.000 3.460 144 T HA 0.167 4.517 4.350 0.000 0.000 0.304 144 T C 0.397 175.067 174.700 -0.050 0.000 0.991 144 T CA -0.764 61.364 62.100 0.046 0.000 0.975 144 T CB -0.177 68.751 68.868 0.101 0.000 1.196 144 T HN 0.122 nan 8.240 nan 0.000 0.490 145 K N 1.252 121.601 120.400 -0.086 0.000 2.975 145 K HA -0.217 4.103 4.320 0.000 0.000 0.257 145 K C 1.213 177.727 176.600 -0.143 0.000 1.005 145 K CA 0.697 56.911 56.287 -0.121 0.000 0.738 145 K CB -1.898 30.532 32.500 -0.116 0.000 1.236 145 K HN 1.106 nan 8.250 nan 0.000 0.483 146 G N -0.202 108.525 108.800 -0.120 0.000 2.153 146 G HA2 -0.340 3.620 3.960 0.000 0.000 0.252 146 G HA3 -0.340 3.620 3.960 0.000 0.000 0.252 146 G C 0.616 175.432 174.900 -0.140 0.000 0.994 146 G CA 0.571 45.606 45.100 -0.109 0.000 0.698 146 G HN 0.270 nan 8.290 nan 0.000 0.521 147 M N -0.466 119.002 119.600 -0.219 0.000 2.514 147 M HA 0.310 4.790 4.480 0.000 0.000 0.258 147 M C 1.020 177.243 176.300 -0.128 0.000 1.119 147 M CA 0.571 55.674 55.300 -0.328 0.000 1.111 147 M CB -0.293 31.748 32.600 -0.931 0.000 1.390 147 M HN 0.170 nan 8.290 nan 0.000 0.475 148 I N 1.754 122.307 120.570 -0.028 0.000 2.342 148 I HA 0.126 4.296 4.170 0.000 0.000 0.291 148 I C 1.013 177.156 176.117 0.043 0.000 1.010 148 I CA -0.558 60.774 61.300 0.052 0.000 1.308 148 I CB 0.682 38.740 38.000 0.097 0.000 1.400 148 I HN 0.150 nan 8.210 nan 0.000 0.488 149 S N 6.748 122.475 115.700 0.044 0.000 2.576 149 S HA 0.041 4.511 4.470 0.000 0.000 0.272 149 S C 0.456 175.081 174.600 0.041 0.000 1.352 149 S CA -0.337 57.892 58.200 0.048 0.000 1.021 149 S CB 0.232 63.438 63.200 0.010 0.000 0.887 149 S HN 0.677 nan 8.310 nan 0.000 0.542 150 H N 1.344 120.420 119.070 0.010 0.000 2.948 150 H HA 0.162 4.718 4.556 0.000 0.000 0.351 150 H C -0.101 175.238 175.328 0.019 0.000 1.079 150 H CA -0.677 55.374 56.048 0.004 0.000 1.407 150 H CB -0.138 29.620 29.762 -0.006 0.000 1.373 150 H HN 0.483 nan 8.280 nan 0.000 0.605 151 L N 2.897 124.149 121.223 0.048 0.000 2.499 151 L HA -0.084 4.256 4.340 0.000 0.000 0.273 151 L C 1.327 178.192 176.870 -0.008 0.000 1.195 151 L CA 0.448 55.293 54.840 0.008 0.000 0.882 151 L CB 0.028 42.113 42.059 0.045 0.000 1.133 151 L HN 0.704 nan 8.230 nan 0.000 0.483 152 L N 2.536 123.736 121.223 -0.040 0.000 2.537 152 L HA 0.189 4.529 4.340 0.000 0.000 0.224 152 L C 1.975 178.849 176.870 0.008 0.000 1.065 152 L CA 0.602 55.431 54.840 -0.018 0.000 0.860 152 L CB -0.232 41.797 42.059 -0.049 0.000 1.086 152 L HN 0.862 nan 8.230 nan 0.000 0.482 153 G N 0.096 108.898 108.800 0.004 0.000 2.679 153 G HA2 -0.178 3.782 3.960 0.000 0.000 0.212 153 G HA3 -0.178 3.782 3.960 0.000 0.000 0.212 153 G C 1.562 176.461 174.900 -0.002 0.000 1.137 153 G CA 1.088 46.190 45.100 0.002 0.000 0.787 153 G HN 0.409 nan 8.290 nan 0.000 0.534 154 T N -1.862 112.693 114.554 0.003 0.000 3.072 154 T HA 0.096 4.446 4.350 0.000 0.000 0.266 154 T C 2.354 177.049 174.700 -0.007 0.000 1.127 154 T CA 1.053 63.146 62.100 -0.011 0.000 1.107 154 T CB -0.063 68.801 68.868 -0.008 0.000 0.910 154 T HN 0.145 nan 8.240 nan 0.000 0.513 155 G N 1.641 110.445 108.800 0.008 0.000 2.469 155 G HA2 -0.060 3.900 3.960 0.000 0.000 0.220 155 G HA3 -0.060 3.900 3.960 0.000 0.000 0.220 155 G C 1.661 176.555 174.900 -0.011 0.000 1.136 155 G CA 0.537 45.642 45.100 0.008 0.000 0.759 155 G HN 0.759 nan 8.290 nan 0.000 0.562 156 A N -0.218 122.587 122.820 -0.024 0.000 2.239 156 A HA 0.431 4.751 4.320 0.000 0.000 0.209 156 A C 0.840 178.380 177.584 -0.072 0.000 1.171 156 A CA 0.024 52.039 52.037 -0.038 0.000 0.768 156 A CB -0.062 18.917 19.000 -0.035 0.000 0.790 156 A HN 0.163 nan 8.150 nan 0.000 0.478 157 V N 2.534 122.397 119.914 -0.085 0.000 2.439 157 V HA 0.241 4.361 4.120 0.000 0.000 0.271 157 V C 0.098 176.135 176.094 -0.095 0.000 1.040 157 V CA 0.043 62.253 62.300 -0.151 0.000 1.002 157 V CB 0.332 32.079 31.823 -0.126 0.000 1.000 157 V HN 0.750 nan 8.190 nan 0.000 0.477 158 D N 3.484 123.810 120.400 -0.125 0.000 2.720 158 D HA 0.231 4.871 4.640 0.000 0.000 0.232 158 D C 0.605 176.881 176.300 -0.039 0.000 1.173 158 D CA -0.500 53.467 54.000 -0.054 0.000 1.082 158 D CB 0.752 41.530 40.800 -0.038 0.000 1.235 158 D HN 0.249 nan 8.370 nan 0.000 0.636 159 Q N -1.294 118.502 119.800 -0.006 0.000 2.424 159 Q HA 0.243 4.583 4.340 0.000 0.000 0.204 159 Q C 0.987 176.994 176.000 0.012 0.000 0.933 159 Q CA 0.369 56.188 55.803 0.027 0.000 0.929 159 Q CB 0.151 28.907 28.738 0.031 0.000 1.037 159 Q HN 0.286 nan 8.270 nan 0.000 0.511 160 L N -0.060 121.147 121.223 -0.028 0.000 2.667 160 L HA 0.117 4.457 4.340 0.000 0.000 0.232 160 L C 0.308 177.118 176.870 -0.099 0.000 1.138 160 L CA 0.289 55.113 54.840 -0.027 0.000 0.921 160 L CB 0.520 42.580 42.059 0.002 0.000 1.180 160 L HN -0.129 nan 8.230 nan 0.000 0.487 161 T N 0.040 114.461 114.554 -0.221 0.000 2.834 161 T HA 0.138 4.488 4.350 0.000 0.000 0.298 161 T C 1.273 175.723 174.700 -0.416 0.000 0.966 161 T CA 0.182 61.985 62.100 -0.495 0.000 1.141 161 T CB 1.027 69.329 68.868 -0.942 0.000 0.905 161 T HN 0.235 nan 8.240 nan 0.000 0.535 162 R N 1.229 121.518 120.500 -0.352 0.000 2.369 162 R HA 0.347 4.687 4.340 0.000 0.000 0.210 162 R C -0.548 175.699 176.300 -0.090 0.000 0.881 162 R CA -0.203 55.828 56.100 -0.115 0.000 1.031 162 R CB 0.496 30.709 30.300 -0.145 0.000 1.184 162 R HN 0.327 nan 8.270 nan 0.000 0.581 163 L N 0.733 121.782 121.223 -0.291 0.000 2.505 163 L HA 0.459 4.799 4.340 0.000 0.000 0.266 163 L C -1.680 175.049 176.870 -0.236 0.000 0.954 163 L CA -0.727 53.967 54.840 -0.243 0.000 0.852 163 L CB 2.381 44.148 42.059 -0.485 0.000 1.282 163 L HN -0.307 nan 8.230 nan 0.000 0.403 164 V N 5.233 125.128 119.914 -0.030 0.000 2.709 164 V HA 0.660 4.780 4.120 0.000 0.000 0.308 164 V C -0.809 175.373 176.094 0.147 0.000 1.062 164 V CA -0.621 61.699 62.300 0.033 0.000 0.901 164 V CB 1.998 33.861 31.823 0.066 0.000 1.003 164 V HN 0.732 nan 8.190 nan 0.000 0.425 165 L N 3.987 125.271 121.223 0.101 0.000 2.370 165 L HA 1.047 5.388 4.340 0.000 0.000 0.266 165 L C -0.904 176.043 176.870 0.128 0.000 1.002 165 L CA -0.559 54.337 54.840 0.094 0.000 0.818 165 L CB 2.149 44.218 42.059 0.018 0.000 1.325 165 L HN 0.321 nan 8.230 nan 0.000 0.418 166 V N 1.827 121.818 119.914 0.130 0.000 2.971 166 V HA 0.647 4.767 4.120 0.000 0.000 0.309 166 V C -1.214 174.930 176.094 0.084 0.000 1.130 166 V CA -0.420 61.962 62.300 0.138 0.000 0.964 166 V CB 2.336 34.303 31.823 0.240 0.000 1.029 166 V HN 0.974 nan 8.190 nan 0.000 0.427 167 N N 1.809 120.557 118.700 0.079 0.000 2.310 167 N HA 0.811 5.551 4.740 0.000 0.000 0.292 167 N C -1.117 174.443 175.510 0.084 0.000 1.049 167 N CA 0.019 53.100 53.050 0.052 0.000 0.849 167 N CB 2.149 40.626 38.487 -0.018 0.000 1.532 167 N HN 1.075 nan 8.380 nan 0.000 0.479 168 A N 2.381 125.276 122.820 0.125 0.000 2.455 168 A HA 0.810 5.130 4.320 0.000 0.000 0.300 168 A C -1.853 175.848 177.584 0.196 0.000 1.040 168 A CA -0.387 51.745 52.037 0.158 0.000 0.697 168 A CB 0.801 19.914 19.000 0.189 0.000 1.265 168 A HN 0.515 nan 8.150 nan 0.000 0.407 169 L N 1.308 122.678 121.223 0.245 0.000 2.434 169 L HA 0.613 4.953 4.340 0.000 0.000 0.260 169 L C -0.980 176.146 176.870 0.426 0.000 0.983 169 L CA -0.344 54.700 54.840 0.341 0.000 0.820 169 L CB 2.156 44.441 42.059 0.376 0.000 1.361 169 L HN 0.755 nan 8.230 nan 0.000 0.410 170 Y N 2.213 122.687 120.300 0.289 0.000 2.462 170 Y HA 0.770 5.320 4.550 0.000 0.000 0.346 170 Y C -1.793 174.260 175.900 0.255 0.000 0.976 170 Y CA -1.223 56.995 58.100 0.196 0.000 1.044 170 Y CB 1.825 40.345 38.460 0.099 0.000 1.230 170 Y HN 0.457 nan 8.280 nan 0.000 0.455 171 F N 6.506 125.870 119.950 -0.976 0.000 2.607 171 F HA 0.421 4.948 4.527 0.000 0.000 0.322 171 F C -1.721 173.499 175.800 -0.967 0.000 1.176 171 F CA -0.834 56.664 58.000 -0.836 0.000 0.977 171 F CB 1.425 39.879 39.000 -0.910 0.000 1.242 171 F HN 0.671 nan 8.300 nan 0.000 0.465 172 N N 4.274 122.048 118.700 -1.543 0.000 2.685 172 N HA 0.389 5.129 4.740 0.000 0.000 0.252 172 N C -0.558 174.271 175.510 -1.134 0.000 1.261 172 N CA -0.357 51.991 53.050 -1.170 0.000 0.768 172 N CB 0.980 39.128 38.487 -0.566 0.000 1.304 172 N HN 0.856 nan 8.380 nan 0.000 0.536 173 G N 1.146 109.000 108.800 -1.577 0.000 2.507 173 G HA2 0.228 4.188 3.960 0.000 0.000 0.271 173 G HA3 0.228 4.188 3.960 0.000 0.000 0.271 173 G C -0.460 174.140 174.900 -0.500 0.000 1.189 173 G CA -0.215 44.288 45.100 -0.994 0.000 0.859 173 G HN 0.536 nan 8.290 nan 0.000 0.542 174 Q N 0.202 119.864 119.800 -0.230 0.000 2.340 174 Q HA 0.211 4.551 4.340 0.000 0.000 0.259 174 Q C -0.822 175.237 176.000 0.099 0.000 0.964 174 Q CA -0.376 55.326 55.803 -0.169 0.000 0.900 174 Q CB 1.760 30.336 28.738 -0.271 0.000 1.228 174 Q HN 0.618 nan 8.270 nan 0.000 0.449 175 W N 2.118 123.533 121.300 0.192 0.000 2.123 175 W HA 0.032 4.692 4.660 0.000 0.000 0.351 175 W C 1.603 178.177 176.519 0.092 0.000 1.292 175 W CA -0.230 57.168 57.345 0.089 0.000 1.263 175 W CB 0.561 30.007 29.460 -0.023 0.000 1.165 175 W HN 0.653 nan 8.180 nan 0.000 0.590 176 K N -0.031 120.567 120.400 0.330 0.000 2.057 176 K HA -0.102 4.218 4.320 0.000 0.000 0.207 176 K C 0.095 176.758 176.600 0.106 0.000 1.049 176 K CA 1.280 57.683 56.287 0.194 0.000 0.931 176 K CB -0.122 32.445 32.500 0.111 0.000 0.714 176 K HN 0.396 nan 8.250 nan 0.000 0.440 177 T N 3.557 118.137 114.554 0.043 0.000 2.991 177 T HA 0.319 4.669 4.350 0.000 0.000 0.347 177 T C -2.706 171.934 174.700 -0.101 0.000 1.122 177 T CA -1.555 60.508 62.100 -0.063 0.000 1.062 177 T CB 1.753 70.502 68.868 -0.198 0.000 1.043 177 T HN 0.049 nan 8.240 nan 0.000 0.491 178 P HA 0.142 nan 4.420 nan 0.000 0.267 178 P C -0.440 176.831 177.300 -0.049 0.000 1.200 178 P CA -0.308 62.849 63.100 0.094 0.000 0.772 178 P CB 0.255 32.034 31.700 0.132 0.000 0.855 179 F N 3.355 123.292 119.950 -0.022 0.000 2.443 179 F HA 0.239 4.766 4.527 0.000 0.000 0.353 179 F C -1.405 174.395 175.800 0.001 0.000 1.101 179 F CA -1.937 56.035 58.000 -0.048 0.000 1.226 179 F CB -0.425 38.526 39.000 -0.082 0.000 1.140 179 F HN 0.205 nan 8.300 nan 0.000 0.557 180 P HA 0.100 nan 4.420 nan 0.000 0.271 180 P C -0.327 177.037 177.300 0.106 0.000 1.220 180 P CA -0.039 63.121 63.100 0.101 0.000 0.768 180 P CB 0.906 32.644 31.700 0.062 0.000 0.848 181 D N 1.683 122.132 120.400 0.081 0.000 2.088 181 D HA -0.203 4.437 4.640 0.000 0.000 0.191 181 D C 2.007 178.343 176.300 0.059 0.000 0.992 181 D CA 2.375 56.415 54.000 0.067 0.000 0.831 181 D CB -0.535 40.295 40.800 0.050 0.000 0.973 181 D HN 0.431 nan 8.370 nan 0.000 0.447 182 S N 0.198 115.926 115.700 0.047 0.000 2.441 182 S HA -0.239 4.231 4.470 0.000 0.000 0.242 182 S C 1.747 176.374 174.600 0.045 0.000 1.018 182 S CA 1.574 59.798 58.200 0.039 0.000 0.988 182 S CB -0.680 62.535 63.200 0.025 0.000 0.778 182 S HN 0.306 nan 8.310 nan 0.000 0.498 183 S N -0.352 115.383 115.700 0.059 0.000 2.575 183 S HA 0.176 4.646 4.470 0.000 0.000 0.215 183 S C 0.477 175.164 174.600 0.144 0.000 0.966 183 S CA -0.271 57.964 58.200 0.059 0.000 0.911 183 S CB -0.538 62.692 63.200 0.049 0.000 0.780 183 S HN 0.386 nan 8.310 nan 0.000 0.514 184 T N 4.750 119.389 114.554 0.143 0.000 2.779 184 T HA 0.332 4.682 4.350 0.000 0.000 0.296 184 T C -0.168 174.657 174.700 0.209 0.000 0.938 184 T CA -0.136 62.057 62.100 0.156 0.000 1.119 184 T CB 0.055 68.953 68.868 0.051 0.000 0.891 184 T HN 0.695 nan 8.240 nan 0.000 0.526 185 H N 1.613 120.683 119.070 0.001 0.000 2.977 185 H HA 0.535 5.091 4.556 0.000 0.000 0.350 185 H C -0.602 174.732 175.328 0.010 0.000 1.238 185 H CA -1.323 54.730 56.048 0.007 0.000 1.124 185 H CB 0.875 30.644 29.762 0.012 0.000 1.866 185 H HN 0.294 nan 8.280 nan 0.000 0.550 186 R N 0.987 121.450 120.500 -0.061 0.000 2.615 186 R HA 0.474 4.814 4.340 0.000 0.000 0.270 186 R C 0.144 176.365 176.300 -0.132 0.000 1.081 186 R CA -0.444 55.594 56.100 -0.103 0.000 1.154 186 R CB 0.998 31.291 30.300 -0.013 0.000 1.063 186 R HN 0.880 nan 8.270 nan 0.000 0.519 187 R N 1.041 121.481 120.500 -0.100 0.000 2.728 187 R HA 0.179 4.519 4.340 0.000 0.000 0.259 187 R C -1.311 174.995 176.300 0.010 0.000 1.057 187 R CA -0.608 55.474 56.100 -0.031 0.000 0.908 187 R CB 0.958 31.201 30.300 -0.095 0.000 1.259 187 R HN 0.478 nan 8.270 nan 0.000 0.472 188 L N 3.714 124.948 121.223 0.018 0.000 2.410 188 L HA 0.299 4.639 4.340 0.000 0.000 0.273 188 L C -0.176 176.693 176.870 -0.002 0.000 1.152 188 L CA 0.032 54.845 54.840 -0.045 0.000 0.855 188 L CB 0.290 42.246 42.059 -0.171 0.000 1.129 188 L HN 0.457 nan 8.230 nan 0.000 0.463 189 F N 2.602 122.466 119.950 -0.144 0.000 2.411 189 F HA 0.344 4.871 4.527 0.000 0.000 0.352 189 F C 0.061 175.783 175.800 -0.130 0.000 1.123 189 F CA -0.646 57.329 58.000 -0.041 0.000 1.044 189 F CB 0.603 39.609 39.000 0.011 0.000 1.135 189 F HN 0.380 nan 8.300 nan 0.000 0.461 190 H N 5.889 124.691 119.070 -0.445 0.000 2.782 190 H HA 0.270 4.826 4.556 0.000 0.000 0.285 190 H C 0.220 175.371 175.328 -0.296 0.000 1.093 190 H CA -0.418 55.470 56.048 -0.265 0.000 1.410 190 H CB 0.592 30.221 29.762 -0.222 0.000 1.439 190 H HN 0.547 nan 8.280 nan 0.000 0.469 191 K N 0.962 121.405 120.400 0.070 0.000 2.400 191 K HA 0.022 4.342 4.320 0.000 0.000 0.253 191 K C 1.239 177.874 176.600 0.059 0.000 1.076 191 K CA 0.542 56.919 56.287 0.150 0.000 0.887 191 K CB 0.299 32.894 32.500 0.158 0.000 1.168 191 K HN 0.644 nan 8.250 nan 0.000 0.505 192 S N -0.755 114.982 115.700 0.062 0.000 2.492 192 S HA -0.036 4.434 4.470 0.000 0.000 0.218 192 S C 1.233 175.845 174.600 0.020 0.000 1.016 192 S CA 0.333 58.548 58.200 0.025 0.000 0.916 192 S CB 0.097 63.308 63.200 0.019 0.000 0.791 192 S HN 0.389 nan 8.310 nan 0.000 0.513 193 D N 2.182 122.600 120.400 0.029 0.000 2.149 193 D HA 0.074 4.714 4.640 0.000 0.000 0.198 193 D C 1.722 178.035 176.300 0.021 0.000 0.990 193 D CA 2.025 56.039 54.000 0.022 0.000 0.839 193 D CB -0.488 40.329 40.800 0.029 0.000 0.948 193 D HN 0.671 nan 8.370 nan 0.000 0.460 194 G N -0.755 108.062 108.800 0.030 0.000 2.284 194 G HA2 -0.231 3.729 3.960 0.000 0.000 0.201 194 G HA3 -0.231 3.729 3.960 0.000 0.000 0.201 194 G C 0.511 175.434 174.900 0.038 0.000 0.998 194 G CA 0.544 45.665 45.100 0.034 0.000 0.651 194 G HN 0.544 nan 8.290 nan 0.000 0.489 195 S N -0.123 115.595 115.700 0.030 0.000 2.598 195 S HA 0.619 5.089 4.470 0.000 0.000 0.256 195 S C 0.165 174.769 174.600 0.008 0.000 1.350 195 S CA 1.043 59.256 58.200 0.020 0.000 0.984 195 S CB 1.633 64.847 63.200 0.024 0.000 0.930 195 S HN 0.723 nan 8.310 nan 0.000 0.577 196 T N -0.211 114.334 114.554 -0.014 0.000 2.896 196 T HA 0.714 5.064 4.350 0.000 0.000 0.297 196 T C -1.317 173.379 174.700 -0.007 0.000 1.108 196 T CA -0.539 61.527 62.100 -0.057 0.000 1.004 196 T CB 1.664 70.454 68.868 -0.130 0.000 1.159 196 T HN 0.883 nan 8.240 nan 0.000 0.499 197 V N 1.234 121.157 119.914 0.016 0.000 3.048 197 V HA 0.748 4.868 4.120 0.000 0.000 0.303 197 V C -1.020 175.087 176.094 0.022 0.000 1.214 197 V CA -0.564 61.749 62.300 0.022 0.000 0.984 197 V CB 2.459 34.301 31.823 0.031 0.000 1.054 197 V HN 0.847 nan 8.190 nan 0.000 0.430 198 S N 4.772 120.472 115.700 0.001 0.000 2.410 198 S HA 0.713 5.183 4.470 0.000 0.000 0.304 198 S C -0.687 173.904 174.600 -0.015 0.000 1.095 198 S CA -0.157 58.041 58.200 -0.004 0.000 1.089 198 S CB 0.381 63.576 63.200 -0.008 0.000 0.968 198 S HN 1.539 nan 8.310 nan 0.000 0.480 199 V N 3.163 123.065 119.914 -0.020 0.000 2.864 199 V HA 0.764 4.884 4.120 0.000 0.000 0.314 199 V C -2.904 173.144 176.094 -0.077 0.000 1.073 199 V CA -3.054 59.219 62.300 -0.045 0.000 0.956 199 V CB 1.220 33.005 31.823 -0.064 0.000 1.023 199 V HN 0.568 nan 8.190 nan 0.000 0.435 200 P HA 0.264 nan 4.420 nan 0.000 0.261 200 P C -0.606 176.615 177.300 -0.132 0.000 1.203 200 P CA 0.635 63.674 63.100 -0.103 0.000 0.767 200 P CB 0.119 31.782 31.700 -0.061 0.000 0.785 201 M N 3.384 122.839 119.600 -0.242 0.000 2.456 201 M HA 0.476 4.956 4.480 0.000 0.000 0.324 201 M C 0.130 176.344 176.300 -0.142 0.000 1.124 201 M CA -0.725 54.451 55.300 -0.206 0.000 0.959 201 M CB 1.995 34.473 32.600 -0.203 0.000 1.692 201 M HN 0.152 nan 8.290 nan 0.000 0.444 202 M N 1.681 121.188 119.600 -0.154 0.000 2.342 202 M HA 0.764 5.244 4.480 0.000 0.000 0.332 202 M C -0.330 175.979 176.300 0.015 0.000 1.166 202 M CA -0.513 54.695 55.300 -0.154 0.000 1.086 202 M CB 1.695 33.925 32.600 -0.617 0.000 1.541 202 M HN 0.794 nan 8.290 nan 0.000 0.462 203 A N 2.172 125.100 122.820 0.180 0.000 2.449 203 A HA 0.725 5.045 4.320 0.000 0.000 0.302 203 A C -1.373 176.381 177.584 0.283 0.000 1.048 203 A CA -0.564 51.607 52.037 0.224 0.000 0.708 203 A CB 1.968 21.056 19.000 0.147 0.000 1.274 203 A HN 0.801 nan 8.150 nan 0.000 0.410 204 Q N 0.672 120.618 119.800 0.243 0.000 2.353 204 Q HA 0.626 4.966 4.340 0.000 0.000 0.275 204 Q C -1.139 174.949 176.000 0.147 0.000 1.029 204 Q CA -0.477 55.408 55.803 0.136 0.000 0.848 204 Q CB 2.075 30.791 28.738 -0.038 0.000 1.390 204 Q HN 0.920 nan 8.270 nan 0.000 0.401 205 T N 0.982 115.563 114.554 0.045 0.000 2.824 205 T HA 0.727 5.077 4.350 0.000 0.000 0.280 205 T C -0.444 174.184 174.700 -0.120 0.000 0.995 205 T CA -0.496 61.629 62.100 0.041 0.000 1.009 205 T CB 1.245 70.116 68.868 0.006 0.000 0.955 205 T HN 0.790 nan 8.240 nan 0.000 0.452 206 N N 0.751 119.315 118.700 -0.226 0.000 3.533 206 N HA 0.188 4.928 4.740 0.000 0.000 0.229 206 N C -1.765 173.404 175.510 -0.568 0.000 1.418 206 N CA -0.921 51.792 53.050 -0.561 0.000 0.880 206 N CB 1.227 39.080 38.487 -1.058 0.000 1.415 206 N HN 0.558 nan 8.380 nan 0.000 0.491 207 K N 1.620 121.739 120.400 -0.469 0.000 2.285 207 K HA 0.305 4.625 4.320 0.000 0.000 0.286 207 K C -1.380 175.009 176.600 -0.351 0.000 1.072 207 K CA 0.165 56.295 56.287 -0.262 0.000 0.913 207 K CB 0.405 32.810 32.500 -0.159 0.000 1.067 207 K HN 0.211 nan 8.250 nan 0.000 0.479 208 F N 1.462 121.383 119.950 -0.048 0.000 2.495 208 F HA 0.234 4.761 4.527 0.000 0.000 0.327 208 F C 0.768 176.585 175.800 0.029 0.000 1.103 208 F CA -0.881 57.099 58.000 -0.033 0.000 0.949 208 F CB 1.307 40.289 39.000 -0.031 0.000 1.142 208 F HN 0.437 nan 8.300 nan 0.000 0.457 209 N N 2.286 121.107 118.700 0.201 0.000 2.411 209 N HA 0.061 4.801 4.740 0.000 0.000 0.261 209 N C -1.479 174.184 175.510 0.254 0.000 1.248 209 N CA 0.358 53.513 53.050 0.176 0.000 0.885 209 N CB 0.456 39.007 38.487 0.105 0.000 1.062 209 N HN 0.561 nan 8.380 nan 0.000 0.471 210 Y N 1.749 122.110 120.300 0.100 0.000 2.571 210 Y HA 0.450 5.000 4.550 0.000 0.000 0.341 210 Y C -0.785 175.168 175.900 0.088 0.000 1.076 210 Y CA -0.493 57.654 58.100 0.078 0.000 1.029 210 Y CB 2.073 40.570 38.460 0.061 0.000 1.308 210 Y HN 0.369 nan 8.280 nan 0.000 0.461 211 T N 3.325 117.431 114.554 -0.747 0.000 2.786 211 T HA 0.319 4.669 4.350 0.000 0.000 0.316 211 T C -2.277 172.064 174.700 -0.598 0.000 1.503 211 T CA -0.707 61.152 62.100 -0.403 0.000 1.019 211 T CB 1.573 70.459 68.868 0.031 0.000 1.415 211 T HN 0.768 nan 8.240 nan 0.000 0.496 212 E N 2.002 122.071 120.200 -0.219 0.000 2.218 212 E HA 0.594 4.944 4.350 0.000 0.000 0.263 212 E C -1.507 175.058 176.600 -0.058 0.000 0.879 212 E CA -0.543 55.764 56.400 -0.156 0.000 0.762 212 E CB 0.857 30.531 29.700 -0.043 0.000 1.166 212 E HN 0.361 nan 8.360 nan 0.000 0.415 213 F N 1.067 120.684 119.950 -0.555 0.000 2.572 213 F HA 0.490 5.017 4.527 0.000 0.000 0.342 213 F C 0.436 176.007 175.800 -0.382 0.000 1.064 213 F CA -0.452 57.252 58.000 -0.494 0.000 1.008 213 F CB 2.107 40.629 39.000 -0.798 0.000 1.303 213 F HN 0.386 nan 8.300 nan 0.000 0.492 214 T N -2.127 112.417 114.554 -0.017 0.000 2.841 214 T HA 0.556 4.906 4.350 0.000 0.000 0.283 214 T C -0.247 174.606 174.700 0.254 0.000 1.000 214 T CA -0.816 61.267 62.100 -0.029 0.000 0.977 214 T CB 1.142 69.831 68.868 -0.299 0.000 0.979 214 T HN 0.714 nan 8.240 nan 0.000 0.446 215 T N 0.481 115.215 114.554 0.299 0.000 2.813 215 T HA 0.319 4.669 4.350 0.000 0.000 0.297 215 T C -1.266 173.512 174.700 0.131 0.000 1.036 215 T CA -1.422 60.851 62.100 0.288 0.000 1.044 215 T CB 0.110 69.124 68.868 0.244 0.000 0.993 215 T HN 0.460 nan 8.240 nan 0.000 0.535 216 P HA -0.059 nan 4.420 nan 0.000 0.223 216 P C 0.469 177.776 177.300 0.012 0.000 1.144 216 P CA 1.081 64.216 63.100 0.058 0.000 0.783 216 P CB -0.053 31.682 31.700 0.059 0.000 0.771 217 D N -1.835 118.563 120.400 -0.004 0.000 2.670 217 D HA 0.205 4.845 4.640 0.000 0.000 0.255 217 D C 1.091 177.264 176.300 -0.212 0.000 1.286 217 D CA -0.327 53.632 54.000 -0.069 0.000 0.830 217 D CB -0.589 40.196 40.800 -0.026 0.000 1.065 217 D HN 0.154 nan 8.370 nan 0.000 0.486 218 G N 0.940 109.620 108.800 -0.201 0.000 2.148 218 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 218 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 218 G C -0.049 174.619 174.900 -0.386 0.000 0.981 218 G CA -0.031 44.887 45.100 -0.303 0.000 0.670 218 G HN 0.571 nan 8.290 nan 0.000 0.528 219 H N -0.764 118.279 119.070 -0.046 0.000 2.467 219 H HA 0.486 5.042 4.556 0.000 0.000 0.331 219 H C -0.176 175.178 175.328 0.043 0.000 1.120 219 H CA -0.431 55.645 56.048 0.047 0.000 1.270 219 H CB 0.686 30.522 29.762 0.124 0.000 1.466 219 H HN 0.228 nan 8.280 nan 0.000 0.504 220 Y N 2.541 123.040 120.300 0.333 0.000 2.313 220 Y HA 0.164 4.714 4.550 0.000 0.000 0.332 220 Y C 0.030 176.147 175.900 0.361 0.000 1.071 220 Y CA -0.576 57.679 58.100 0.258 0.000 1.169 220 Y CB 0.528 39.059 38.460 0.118 0.000 1.192 220 Y HN 0.479 nan 8.280 nan 0.000 0.487 221 Y N -0.585 119.892 120.300 0.295 0.000 2.512 221 Y HA 0.674 5.224 4.550 0.000 0.000 0.348 221 Y C -1.360 174.597 175.900 0.094 0.000 0.990 221 Y CA -1.894 56.320 58.100 0.190 0.000 1.033 221 Y CB 1.210 39.741 38.460 0.119 0.000 1.259 221 Y HN 0.401 nan 8.280 nan 0.000 0.461 222 D N 3.299 123.794 120.400 0.157 0.000 2.163 222 D HA 0.512 5.152 4.640 0.000 0.000 0.248 222 D C -0.888 175.318 176.300 -0.156 0.000 1.035 222 D CA -0.030 53.942 54.000 -0.048 0.000 0.872 222 D CB 2.271 43.170 40.800 0.165 0.000 1.183 222 D HN 0.544 nan 8.370 nan 0.000 0.445 223 I N 1.807 122.134 120.570 -0.406 0.000 2.447 223 I HA 0.236 4.406 4.170 0.000 0.000 0.287 223 I C -0.770 175.214 176.117 -0.222 0.000 1.023 223 I CA -0.602 60.468 61.300 -0.383 0.000 1.083 223 I CB 1.819 39.387 38.000 -0.719 0.000 1.245 223 I HN 0.074 nan 8.210 nan 0.000 0.434 224 L N 5.634 126.833 121.223 -0.040 0.000 2.346 224 L HA 0.583 4.923 4.340 0.000 0.000 0.276 224 L C -0.540 176.317 176.870 -0.021 0.000 1.006 224 L CA -0.306 54.550 54.840 0.026 0.000 0.817 224 L CB 1.969 44.016 42.059 -0.021 0.000 1.272 224 L HN 0.757 nan 8.230 nan 0.000 0.421 225 E N 4.752 124.915 120.200 -0.062 0.000 2.158 225 E HA 0.419 4.769 4.350 0.000 0.000 0.271 225 E C -1.707 174.822 176.600 -0.119 0.000 0.911 225 E CA -0.620 55.592 56.400 -0.314 0.000 0.767 225 E CB 1.723 31.149 29.700 -0.456 0.000 1.120 225 E HN 0.583 nan 8.360 nan 0.000 0.405 226 L N 7.216 128.361 121.223 -0.129 0.000 2.316 226 L HA 0.433 4.774 4.340 0.000 0.000 0.280 226 L C -2.245 174.623 176.870 -0.004 0.000 1.006 226 L CA -2.091 52.718 54.840 -0.052 0.000 0.836 226 L CB 1.784 43.759 42.059 -0.140 0.000 1.221 226 L HN 0.429 nan 8.230 nan 0.000 0.418 227 P HA 0.166 nan 4.420 nan 0.000 0.278 227 P C -1.259 176.131 177.300 0.149 0.000 1.238 227 P CA -0.157 62.984 63.100 0.069 0.000 0.794 227 P CB 0.751 32.473 31.700 0.037 0.000 0.955 228 Y N -0.061 120.403 120.300 0.273 0.000 2.392 228 Y HA 0.209 4.759 4.550 0.000 0.000 0.323 228 Y C 1.593 177.645 175.900 0.253 0.000 1.291 228 Y CA -0.164 58.115 58.100 0.298 0.000 1.345 228 Y CB 0.011 38.634 38.460 0.271 0.000 1.320 228 Y HN 0.503 nan 8.280 nan 0.000 0.518 229 H N -0.389 118.854 119.070 0.288 0.000 3.192 229 H HA 0.268 4.825 4.556 0.000 0.000 0.295 229 H C 1.072 176.490 175.328 0.150 0.000 0.943 229 H CA 0.390 56.548 56.048 0.184 0.000 1.416 229 H CB -0.127 29.735 29.762 0.167 0.000 1.434 229 H HN 0.857 nan 8.280 nan 0.000 0.565 230 G N 2.783 111.551 108.800 -0.055 0.000 2.258 230 G HA2 -0.358 3.602 3.960 0.000 0.000 0.233 230 G HA3 -0.358 3.602 3.960 0.000 0.000 0.233 230 G C 0.443 175.267 174.900 -0.126 0.000 1.006 230 G CA 0.104 45.117 45.100 -0.146 0.000 0.620 230 G HN 0.897 nan 8.290 nan 0.000 0.511 231 D N -0.679 119.675 120.400 -0.077 0.000 3.068 231 D HA -0.159 4.481 4.640 0.000 0.000 0.218 231 D C 1.293 177.491 176.300 -0.170 0.000 1.145 231 D CA 1.659 55.618 54.000 -0.069 0.000 0.896 231 D CB -1.356 39.409 40.800 -0.058 0.000 1.105 231 D HN 0.563 nan 8.370 nan 0.000 0.423 232 T N -0.379 114.000 114.554 -0.291 0.000 2.814 232 T HA 0.080 4.431 4.350 0.000 0.000 0.254 232 T C 1.282 175.732 174.700 -0.418 0.000 1.037 232 T CA 0.647 62.416 62.100 -0.551 0.000 1.143 232 T CB 0.406 68.644 68.868 -1.050 0.000 0.866 232 T HN 0.162 nan 8.240 nan 0.000 0.431 233 L N 1.214 122.323 121.223 -0.189 0.000 2.322 233 L HA 0.669 5.009 4.340 0.000 0.000 0.269 233 L C -0.192 176.891 176.870 0.355 0.000 1.012 233 L CA -0.846 54.034 54.840 0.066 0.000 0.815 233 L CB 1.871 43.996 42.059 0.109 0.000 1.295 233 L HN 0.177 nan 8.230 nan 0.000 0.438 234 S N 0.943 116.895 115.700 0.420 0.000 2.607 234 S HA 0.686 5.156 4.470 0.000 0.000 0.273 234 S C -0.893 174.005 174.600 0.497 0.000 1.148 234 S CA -0.895 57.543 58.200 0.398 0.000 0.833 234 S CB 2.048 65.299 63.200 0.085 0.000 1.130 234 S HN 0.657 nan 8.310 nan 0.000 0.470 235 M N 2.136 121.963 119.600 0.379 0.000 2.205 235 M HA 0.614 5.094 4.480 0.000 0.000 0.344 235 M C -2.135 174.314 176.300 0.248 0.000 1.085 235 M CA -0.633 54.977 55.300 0.516 0.000 1.001 235 M CB 0.502 33.498 32.600 0.659 0.000 1.626 235 M HN 0.679 nan 8.290 nan 0.000 0.442 236 F N 5.599 125.785 119.950 0.392 0.000 2.410 236 F HA 0.471 4.998 4.527 0.000 0.000 0.349 236 F C -0.112 175.873 175.800 0.308 0.000 1.117 236 F CA -0.651 57.533 58.000 0.307 0.000 1.104 236 F CB 0.920 40.129 39.000 0.347 0.000 1.122 236 F HN 0.342 nan 8.300 nan 0.000 0.483 237 I N 3.500 124.255 120.570 0.309 0.000 2.336 237 I HA 0.558 4.728 4.170 0.000 0.000 0.292 237 I C -0.035 176.170 176.117 0.146 0.000 0.991 237 I CA -0.727 60.725 61.300 0.254 0.000 1.227 237 I CB 0.862 38.907 38.000 0.075 0.000 1.366 237 I HN 0.599 nan 8.210 nan 0.000 0.466 238 A N 5.442 128.371 122.820 0.180 0.000 2.356 238 A HA 0.952 5.272 4.320 0.000 0.000 0.310 238 A C -0.674 177.005 177.584 0.158 0.000 1.075 238 A CA -0.455 51.612 52.037 0.049 0.000 0.746 238 A CB 1.731 20.634 19.000 -0.161 0.000 1.221 238 A HN 0.888 nan 8.150 nan 0.000 0.443 239 A N 3.049 125.963 122.820 0.156 0.000 2.574 239 A HA 0.867 5.187 4.320 0.000 0.000 0.297 239 A C -3.297 174.406 177.584 0.198 0.000 1.062 239 A CA -1.488 50.654 52.037 0.175 0.000 0.686 239 A CB 1.226 20.337 19.000 0.185 0.000 1.285 239 A HN 0.499 nan 8.150 nan 0.000 0.403 240 P HA 0.133 nan 4.420 nan 0.000 0.269 240 P C 0.221 177.651 177.300 0.217 0.000 1.209 240 P CA 0.095 63.319 63.100 0.208 0.000 0.776 240 P CB 0.334 32.092 31.700 0.097 0.000 0.876 241 Y N 2.854 123.266 120.300 0.187 0.000 2.089 241 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 241 Y C 0.461 176.409 175.900 0.081 0.000 1.139 241 Y CA 1.493 59.676 58.100 0.138 0.000 1.123 241 Y CB -0.522 38.036 38.460 0.164 0.000 0.980 241 Y HN 0.376 nan 8.280 nan 0.000 0.493 242 E N 1.704 121.907 120.200 0.006 0.000 2.257 242 E HA 0.020 4.370 4.350 0.000 0.000 0.278 242 E C 1.016 177.548 176.600 -0.113 0.000 1.049 242 E CA -0.274 56.059 56.400 -0.112 0.000 0.876 242 E CB 0.907 30.648 29.700 0.069 0.000 1.035 242 E HN 0.187 nan 8.360 nan 0.000 0.419 243 K N 2.932 123.227 120.400 -0.176 0.000 2.127 243 K HA -0.265 4.056 4.320 0.000 0.000 0.208 243 K C 1.267 177.804 176.600 -0.104 0.000 1.047 243 K CA 1.746 57.940 56.287 -0.155 0.000 0.927 243 K CB 0.004 32.385 32.500 -0.199 0.000 0.716 243 K HN 0.494 nan 8.250 nan 0.000 0.450 244 E N 0.402 120.553 120.200 -0.081 0.000 2.110 244 E HA -0.089 4.261 4.350 0.000 0.000 0.193 244 E C 0.647 177.201 176.600 -0.077 0.000 0.988 244 E CA 0.345 56.708 56.400 -0.061 0.000 0.804 244 E CB -0.153 29.526 29.700 -0.035 0.000 0.745 244 E HN -0.062 nan 8.360 nan 0.000 0.458 245 V N 4.206 124.060 119.914 -0.100 0.000 2.540 245 V HA 0.051 4.171 4.120 0.000 0.000 0.297 245 V C -1.845 174.187 176.094 -0.102 0.000 1.024 245 V CA -1.067 61.135 62.300 -0.162 0.000 1.105 245 V CB 0.054 31.748 31.823 -0.215 0.000 0.938 245 V HN 0.144 nan 8.190 nan 0.000 0.482 246 P HA 0.182 nan 4.420 nan 0.000 0.281 246 P C 0.627 177.897 177.300 -0.050 0.000 1.249 246 P CA -0.615 62.449 63.100 -0.059 0.000 0.810 246 P CB 1.435 33.104 31.700 -0.053 0.000 1.008 247 L N 3.003 124.210 121.223 -0.026 0.000 2.129 247 L HA -0.220 4.120 4.340 0.000 0.000 0.212 247 L C 2.318 179.170 176.870 -0.029 0.000 1.087 247 L CA 2.436 57.268 54.840 -0.014 0.000 0.757 247 L CB -1.460 40.603 42.059 0.007 0.000 0.896 247 L HN 0.450 nan 8.230 nan 0.000 0.434 248 S N -0.937 114.739 115.700 -0.039 0.000 2.419 248 S HA -0.194 4.276 4.470 0.000 0.000 0.235 248 S C 2.151 176.725 174.600 -0.042 0.000 1.019 248 S CA 0.838 59.011 58.200 -0.046 0.000 0.982 248 S CB -0.986 62.183 63.200 -0.051 0.000 0.789 248 S HN 0.529 nan 8.310 nan 0.000 0.490 249 A N 1.792 124.585 122.820 -0.046 0.000 1.917 249 A HA -0.007 4.313 4.320 0.000 0.000 0.219 249 A C 2.148 179.704 177.584 -0.047 0.000 1.182 249 A CA 1.664 53.682 52.037 -0.031 0.000 0.633 249 A CB -0.685 18.282 19.000 -0.054 0.000 0.819 249 A HN 0.460 nan 8.150 nan 0.000 0.448 250 L N -1.093 120.073 121.223 -0.094 0.000 2.068 250 L HA -0.030 4.310 4.340 0.000 0.000 0.204 250 L C 2.678 179.515 176.870 -0.056 0.000 1.076 250 L CA 2.177 56.919 54.840 -0.164 0.000 0.753 250 L CB -1.362 40.553 42.059 -0.241 0.000 0.910 250 L HN 0.302 nan 8.230 nan 0.000 0.439 251 T N 0.262 114.806 114.554 -0.017 0.000 2.653 251 T HA -0.194 4.156 4.350 0.000 0.000 0.268 251 T C 1.610 176.301 174.700 -0.016 0.000 1.035 251 T CA 1.722 63.831 62.100 0.015 0.000 1.154 251 T CB -0.279 68.578 68.868 -0.019 0.000 0.862 251 T HN 0.305 nan 8.240 nan 0.000 0.441 252 N N 1.365 120.043 118.700 -0.036 0.000 2.520 252 N HA 0.009 4.750 4.740 0.000 0.000 0.185 252 N C 1.624 177.119 175.510 -0.025 0.000 1.068 252 N CA 0.694 53.721 53.050 -0.039 0.000 0.911 252 N CB -0.228 38.239 38.487 -0.034 0.000 0.961 252 N HN 0.661 nan 8.380 nan 0.000 0.446 253 I N -3.224 117.337 120.570 -0.015 0.000 4.082 253 I HA 0.233 4.403 4.170 0.000 0.000 0.337 253 I C 0.336 176.438 176.117 -0.025 0.000 1.352 253 I CA -0.289 61.007 61.300 -0.006 0.000 1.097 253 I CB 0.159 38.175 38.000 0.027 0.000 1.048 253 I HN -0.203 nan 8.210 nan 0.000 0.393 254 L N 2.310 123.517 121.223 -0.027 0.000 2.492 254 L HA 0.188 4.528 4.340 0.000 0.000 0.280 254 L C 0.507 177.315 176.870 -0.104 0.000 1.240 254 L CA 0.758 55.561 54.840 -0.062 0.000 0.831 254 L CB 0.655 42.716 42.059 0.004 0.000 1.100 254 L HN 0.670 nan 8.230 nan 0.000 0.505 255 S N 0.246 115.833 115.700 -0.189 0.000 2.597 255 S HA 0.433 4.903 4.470 0.000 0.000 0.274 255 S C 0.049 174.515 174.600 -0.223 0.000 1.132 255 S CA -0.264 57.835 58.200 -0.168 0.000 0.835 255 S CB 1.142 64.251 63.200 -0.151 0.000 1.092 255 S HN 0.686 nan 8.310 nan 0.000 0.457 256 A N 1.189 123.912 122.820 -0.162 0.000 1.930 256 A HA -0.052 4.268 4.320 0.000 0.000 0.217 256 A C 2.118 179.639 177.584 -0.104 0.000 1.175 256 A CA 2.077 54.026 52.037 -0.146 0.000 0.627 256 A CB -1.137 17.757 19.000 -0.176 0.000 0.815 256 A HN 1.023 nan 8.150 nan 0.000 0.443 257 Q N -0.317 119.436 119.800 -0.079 0.000 2.079 257 Q HA -0.049 4.292 4.340 0.000 0.000 0.200 257 Q C 1.923 177.749 176.000 -0.291 0.000 0.974 257 Q CA 1.434 57.188 55.803 -0.083 0.000 0.840 257 Q CB -0.366 28.324 28.738 -0.079 0.000 0.898 257 Q HN 0.582 nan 8.270 nan 0.000 0.430 258 L N 0.255 121.233 121.223 -0.409 0.000 2.081 258 L HA -0.199 4.141 4.340 0.000 0.000 0.212 258 L C 2.148 178.434 176.870 -0.974 0.000 1.080 258 L CA 1.471 55.944 54.840 -0.612 0.000 0.754 258 L CB -0.250 41.461 42.059 -0.581 0.000 0.893 258 L HN 0.451 nan 8.230 nan 0.000 0.433 259 I N -1.326 118.696 120.570 -0.914 0.000 2.315 259 I HA -0.268 3.902 4.170 0.000 0.000 0.248 259 I C 2.547 178.383 176.117 -0.469 0.000 1.117 259 I CA 0.942 61.682 61.300 -0.933 0.000 1.404 259 I CB -0.236 37.371 38.000 -0.654 0.000 1.071 259 I HN 0.143 nan 8.210 nan 0.000 0.419 260 S N -0.479 115.076 115.700 -0.241 0.000 2.383 260 S HA -0.189 4.281 4.470 0.000 0.000 0.227 260 S C 1.968 176.612 174.600 0.073 0.000 1.026 260 S CA 1.109 59.281 58.200 -0.047 0.000 0.981 260 S CB -0.307 62.898 63.200 0.007 0.000 0.818 260 S HN 0.436 nan 8.310 nan 0.000 0.472 261 H N 0.061 119.068 119.070 -0.105 0.000 2.353 261 H HA -0.068 4.488 4.556 0.000 0.000 0.300 261 H C 1.712 177.178 175.328 0.229 0.000 1.090 261 H CA 1.399 57.486 56.048 0.064 0.000 1.327 261 H CB -0.238 29.582 29.762 0.097 0.000 1.383 261 H HN 0.433 nan 8.280 nan 0.000 0.508 262 W N 1.169 122.457 121.300 -0.020 0.000 2.333 262 W HA -0.137 4.523 4.660 0.000 0.000 0.316 262 W C 2.540 179.133 176.519 0.122 0.000 1.215 262 W CA 1.203 58.475 57.345 -0.122 0.000 1.278 262 W CB -1.133 28.152 29.460 -0.291 0.000 1.154 262 W HN 0.144 nan 8.180 nan 0.000 0.486 263 K N 0.467 121.085 120.400 0.363 0.000 2.044 263 K HA -0.139 4.181 4.320 0.000 0.000 0.210 263 K C 2.223 178.975 176.600 0.253 0.000 1.049 263 K CA 2.296 58.808 56.287 0.376 0.000 0.927 263 K CB -1.264 31.424 32.500 0.314 0.000 0.713 263 K HN 0.070 nan 8.250 nan 0.000 0.443 264 G N -0.258 108.655 108.800 0.189 0.000 2.422 264 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 264 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 264 G C 1.075 176.046 174.900 0.119 0.000 1.146 264 G CA 0.801 45.971 45.100 0.117 0.000 0.769 264 G HN 0.390 nan 8.290 nan 0.000 0.547 265 N N 0.008 118.819 118.700 0.185 0.000 2.314 265 N HA 0.237 4.977 4.740 0.000 0.000 0.200 265 N C 0.581 176.190 175.510 0.165 0.000 1.135 265 N CA -0.036 53.110 53.050 0.159 0.000 0.835 265 N CB 0.127 38.738 38.487 0.207 0.000 0.989 265 N HN 0.322 nan 8.380 nan 0.000 0.478 266 M N -0.232 119.477 119.600 0.181 0.000 2.228 266 M HA 0.190 4.670 4.480 0.000 0.000 0.326 266 M C -0.014 176.366 176.300 0.132 0.000 1.122 266 M CA 0.473 55.871 55.300 0.163 0.000 1.161 266 M CB 0.920 33.635 32.600 0.190 0.000 1.437 266 M HN -0.139 nan 8.290 nan 0.000 0.465 267 T N 1.871 116.513 114.554 0.145 0.000 2.886 267 T HA 0.397 4.747 4.350 0.000 0.000 0.292 267 T C -0.707 174.072 174.700 0.131 0.000 1.012 267 T CA -0.844 61.327 62.100 0.118 0.000 0.982 267 T CB 1.280 70.211 68.868 0.105 0.000 1.018 267 T HN 0.536 nan 8.240 nan 0.000 0.451 268 R N 2.945 123.496 120.500 0.085 0.000 2.288 268 R HA 0.461 4.801 4.340 0.000 0.000 0.330 268 R C -0.728 175.602 176.300 0.049 0.000 1.069 268 R CA -0.171 55.968 56.100 0.066 0.000 0.941 268 R CB 0.063 30.372 30.300 0.016 0.000 0.998 268 R HN 0.405 nan 8.270 nan 0.000 0.452 269 L N 5.208 126.471 121.223 0.067 0.000 2.362 269 L HA 0.490 4.830 4.340 0.000 0.000 0.271 269 L C -2.143 174.737 176.870 0.015 0.000 1.002 269 L CA -2.574 52.280 54.840 0.023 0.000 0.818 269 L CB 2.474 44.533 42.059 -0.000 0.000 1.298 269 L HN 0.385 nan 8.230 nan 0.000 0.420 270 P HA 0.257 nan 4.420 nan 0.000 0.271 270 P C -1.133 176.176 177.300 0.015 0.000 1.220 270 P CA -0.294 62.796 63.100 -0.015 0.000 0.768 270 P CB 0.996 32.675 31.700 -0.036 0.000 0.848 271 R N 1.852 122.412 120.500 0.100 0.000 2.692 271 R HA 0.442 4.782 4.340 0.000 0.000 0.269 271 R C -1.142 175.255 176.300 0.162 0.000 1.030 271 R CA -1.004 55.150 56.100 0.090 0.000 0.882 271 R CB 1.428 31.759 30.300 0.050 0.000 1.250 271 R HN 0.451 nan 8.270 nan 0.000 0.465 272 L N 3.426 124.688 121.223 0.066 0.000 2.265 272 L HA 0.432 4.772 4.340 0.000 0.000 0.289 272 L C -0.970 175.911 176.870 0.018 0.000 1.033 272 L CA -0.445 54.438 54.840 0.071 0.000 0.814 272 L CB 0.993 43.069 42.059 0.028 0.000 1.203 272 L HN 0.432 nan 8.230 nan 0.000 0.423 273 L N 6.971 128.207 121.223 0.022 0.000 2.282 273 L HA 0.496 4.836 4.340 0.000 0.000 0.288 273 L C -1.177 175.697 176.870 0.006 0.000 1.033 273 L CA -0.391 54.378 54.840 -0.119 0.000 0.807 273 L CB 1.877 43.679 42.059 -0.429 0.000 1.209 273 L HN 0.417 nan 8.230 nan 0.000 0.423 274 V N 6.570 126.474 119.914 -0.018 0.000 2.350 274 V HA 0.444 4.564 4.120 0.000 0.000 0.285 274 V C -0.378 175.688 176.094 -0.046 0.000 1.014 274 V CA -0.591 61.727 62.300 0.030 0.000 0.831 274 V CB 1.743 33.622 31.823 0.094 0.000 1.000 274 V HN 0.638 nan 8.190 nan 0.000 0.433 275 L N 8.298 129.462 121.223 -0.100 0.000 2.410 275 L HA 0.790 5.130 4.340 0.000 0.000 0.270 275 L C -2.705 174.086 176.870 -0.132 0.000 0.983 275 L CA -1.769 52.967 54.840 -0.173 0.000 0.822 275 L CB 2.857 44.768 42.059 -0.246 0.000 1.285 275 L HN 0.347 nan 8.230 nan 0.000 0.409 276 P HA 0.164 nan 4.420 nan 0.000 0.271 276 P C -1.151 176.222 177.300 0.121 0.000 1.216 276 P CA -0.226 62.924 63.100 0.083 0.000 0.776 276 P CB 0.474 32.298 31.700 0.207 0.000 0.881 277 K N 2.506 122.910 120.400 0.007 0.000 2.276 277 K HA 0.453 4.773 4.320 0.000 0.000 0.259 277 K C -0.104 176.581 176.600 0.142 0.000 1.001 277 K CA 0.369 56.633 56.287 -0.039 0.000 0.927 277 K CB 0.049 32.505 32.500 -0.072 0.000 0.969 277 K HN 0.516 nan 8.250 nan 0.000 0.490 278 F N -2.526 117.402 119.950 -0.036 0.000 2.744 278 F HA 0.373 4.900 4.527 0.000 0.000 0.311 278 F C -1.060 174.713 175.800 -0.045 0.000 1.144 278 F CA -1.038 56.940 58.000 -0.036 0.000 0.938 278 F CB 1.522 40.516 39.000 -0.010 0.000 1.292 278 F HN 0.257 nan 8.300 nan 0.000 0.444 279 S N 2.645 118.478 115.700 0.222 0.000 2.571 279 S HA 0.679 5.149 4.470 0.000 0.000 0.238 279 S C -1.429 173.269 174.600 0.164 0.000 1.153 279 S CA -0.502 57.764 58.200 0.110 0.000 1.141 279 S CB 0.261 63.489 63.200 0.046 0.000 1.133 279 S HN 0.710 nan 8.310 nan 0.000 0.464 280 L N 3.263 124.612 121.223 0.211 0.000 2.331 280 L HA 0.687 5.027 4.340 0.000 0.000 0.275 280 L C 0.077 177.047 176.870 0.166 0.000 1.022 280 L CA -0.674 54.282 54.840 0.193 0.000 0.812 280 L CB 1.804 44.022 42.059 0.265 0.000 1.257 280 L HN 0.566 nan 8.230 nan 0.000 0.435 281 E N 1.070 121.358 120.200 0.146 0.000 2.260 281 E HA 0.472 4.822 4.350 0.000 0.000 0.266 281 E C -1.666 175.013 176.600 0.132 0.000 0.887 281 E CA -0.387 56.096 56.400 0.138 0.000 0.777 281 E CB 2.080 31.843 29.700 0.105 0.000 1.205 281 E HN 0.571 nan 8.360 nan 0.000 0.414 282 T N 3.207 117.854 114.554 0.154 0.000 2.921 282 T HA 0.254 4.604 4.350 0.000 0.000 0.297 282 T C -1.158 173.624 174.700 0.136 0.000 1.013 282 T CA -0.713 61.476 62.100 0.148 0.000 0.990 282 T CB 1.513 70.501 68.868 0.200 0.000 1.023 282 T HN 0.488 nan 8.240 nan 0.000 0.447 283 E N 2.772 123.032 120.200 0.101 0.000 2.129 283 E HA 0.552 4.902 4.350 0.000 0.000 0.268 283 E C -1.249 175.410 176.600 0.098 0.000 0.900 283 E CA -0.631 55.821 56.400 0.086 0.000 0.755 283 E CB 0.818 30.544 29.700 0.044 0.000 1.117 283 E HN 0.319 nan 8.360 nan 0.000 0.410 284 V N 4.648 124.640 119.914 0.131 0.000 2.417 284 V HA 0.143 4.263 4.120 0.000 0.000 0.291 284 V C -0.094 176.065 176.094 0.109 0.000 1.024 284 V CA -0.856 61.530 62.300 0.144 0.000 0.861 284 V CB 1.635 33.626 31.823 0.280 0.000 0.985 284 V HN 0.745 nan 8.190 nan 0.000 0.436 285 D N 4.294 124.730 120.400 0.059 0.000 2.352 285 D HA 0.183 4.823 4.640 0.000 0.000 0.245 285 D C 0.942 177.256 176.300 0.022 0.000 1.224 285 D CA -0.087 53.928 54.000 0.026 0.000 0.879 285 D CB 1.340 42.130 40.800 -0.016 0.000 1.057 285 D HN 0.482 nan 8.370 nan 0.000 0.491 286 L N 3.764 125.029 121.223 0.071 0.000 2.362 286 L HA -0.084 4.256 4.340 0.000 0.000 0.219 286 L C 2.583 179.464 176.870 0.018 0.000 1.134 286 L CA 0.329 55.232 54.840 0.105 0.000 0.807 286 L CB -0.232 41.948 42.059 0.202 0.000 0.927 286 L HN 0.408 nan 8.230 nan 0.000 0.447 287 R N 0.746 121.115 120.500 -0.218 0.000 2.122 287 R HA -0.231 4.109 4.340 0.000 0.000 0.236 287 R C 2.337 178.400 176.300 -0.395 0.000 1.129 287 R CA 1.840 57.491 56.100 -0.747 0.000 0.925 287 R CB -0.051 29.705 30.300 -0.907 0.000 0.850 287 R HN 0.199 nan 8.270 nan 0.000 0.431 288 K N -0.533 119.725 120.400 -0.237 0.000 2.009 288 K HA -0.127 4.193 4.320 0.000 0.000 0.210 288 K C -0.496 176.048 176.600 -0.093 0.000 1.049 288 K CA 1.886 58.084 56.287 -0.147 0.000 0.929 288 K CB -1.324 31.105 32.500 -0.120 0.000 0.714 288 K HN 0.344 nan 8.250 nan 0.000 0.440 289 P HA -0.126 nan 4.420 nan 0.000 0.216 289 P C 1.679 178.970 177.300 -0.014 0.000 1.150 289 P CA 1.215 64.268 63.100 -0.079 0.000 0.837 289 P CB -0.099 31.534 31.700 -0.112 0.000 0.786 290 L N -0.401 120.864 121.223 0.069 0.000 2.027 290 L HA -0.157 4.183 4.340 0.000 0.000 0.206 290 L C 2.482 179.461 176.870 0.182 0.000 1.074 290 L CA 1.607 56.565 54.840 0.196 0.000 0.745 290 L CB -0.989 41.306 42.059 0.393 0.000 0.898 290 L HN 0.013 nan 8.230 nan 0.000 0.433 291 E N 0.394 120.681 120.200 0.145 0.000 2.110 291 E HA -0.220 4.130 4.350 0.000 0.000 0.193 291 E C 1.712 178.344 176.600 0.052 0.000 0.988 291 E CA 1.525 57.992 56.400 0.112 0.000 0.804 291 E CB -0.371 29.359 29.700 0.050 0.000 0.745 291 E HN 0.629 nan 8.360 nan 0.000 0.458 292 N N 0.645 119.353 118.700 0.012 0.000 2.453 292 N HA -0.085 4.655 4.740 0.000 0.000 0.183 292 N C 1.315 176.829 175.510 0.007 0.000 1.041 292 N CA 0.389 53.435 53.050 -0.008 0.000 0.900 292 N CB 0.032 38.494 38.487 -0.042 0.000 0.961 292 N HN 0.098 nan 8.380 nan 0.000 0.443 293 L N -0.417 120.827 121.223 0.035 0.000 2.611 293 L HA 0.243 4.583 4.340 0.000 0.000 0.229 293 L C 1.152 178.066 176.870 0.073 0.000 1.137 293 L CA -0.101 54.773 54.840 0.055 0.000 0.901 293 L CB 0.203 42.311 42.059 0.082 0.000 1.098 293 L HN 0.246 nan 8.230 nan 0.000 0.456 294 G N -0.066 108.773 108.800 0.064 0.000 2.176 294 G HA2 -0.284 3.676 3.960 0.000 0.000 0.232 294 G HA3 -0.284 3.676 3.960 0.000 0.000 0.232 294 G C 0.323 175.262 174.900 0.064 0.000 0.986 294 G CA -0.324 44.808 45.100 0.054 0.000 0.643 294 G HN 0.250 nan 8.290 nan 0.000 0.522 295 M N 2.812 122.473 119.600 0.103 0.000 3.176 295 M HA 0.272 4.752 4.480 0.000 0.000 0.284 295 M C 1.776 178.175 176.300 0.164 0.000 1.392 295 M CA 0.652 56.012 55.300 0.100 0.000 1.520 295 M CB 0.272 32.943 32.600 0.118 0.000 1.100 295 M HN 0.356 nan 8.290 nan 0.000 0.555 296 T N -3.727 110.897 114.554 0.116 0.000 3.031 296 T HA 0.013 4.363 4.350 0.000 0.000 0.254 296 T C 1.132 175.915 174.700 0.138 0.000 1.060 296 T CA 0.540 62.736 62.100 0.160 0.000 1.135 296 T CB 0.051 68.980 68.868 0.101 0.000 0.896 296 T HN 0.312 nan 8.240 nan 0.000 0.472 297 D N 2.576 123.009 120.400 0.055 0.000 2.117 297 D HA -0.086 4.554 4.640 0.000 0.000 0.197 297 D C 2.208 178.523 176.300 0.025 0.000 0.987 297 D CA 1.520 55.538 54.000 0.030 0.000 0.829 297 D CB -0.535 40.256 40.800 -0.016 0.000 0.961 297 D HN 0.639 nan 8.370 nan 0.000 0.460 298 M N -1.524 118.036 119.600 -0.066 0.000 2.260 298 M HA -0.126 4.354 4.480 0.000 0.000 0.261 298 M C 1.178 177.415 176.300 -0.105 0.000 1.066 298 M CA 1.501 56.745 55.300 -0.093 0.000 1.082 298 M CB -0.509 31.912 32.600 -0.298 0.000 1.388 298 M HN -0.126 nan 8.290 nan 0.000 0.419 299 F N 0.682 120.732 119.950 0.166 0.000 2.656 299 F HA 0.311 4.838 4.527 0.000 0.000 0.291 299 F C 0.822 176.697 175.800 0.124 0.000 1.122 299 F CA -0.096 58.000 58.000 0.160 0.000 1.427 299 F CB 0.067 39.125 39.000 0.096 0.000 1.125 299 F HN -0.008 nan 8.300 nan 0.000 0.583 300 R N 1.084 121.702 120.500 0.197 0.000 2.265 300 R HA 0.274 4.614 4.340 0.000 0.000 0.314 300 R C -2.588 173.655 176.300 -0.095 0.000 1.053 300 R CA -1.736 54.389 56.100 0.041 0.000 0.931 300 R CB 0.153 30.492 30.300 0.066 0.000 1.024 300 R HN -0.146 nan 8.270 nan 0.000 0.457 301 P HA 0.066 nan 4.420 nan 0.000 0.271 301 P C -0.654 176.600 177.300 -0.077 0.000 1.220 301 P CA -0.038 62.743 63.100 -0.531 0.000 0.768 301 P CB 0.280 31.579 31.700 -0.668 0.000 0.848 302 F N 0.406 120.324 119.950 -0.054 0.000 2.748 302 F HA -0.247 4.280 4.527 0.000 0.000 0.370 302 F C 1.467 177.266 175.800 -0.002 0.000 0.620 302 F CA 1.248 59.240 58.000 -0.014 0.000 1.233 302 F CB -1.789 37.195 39.000 -0.026 0.000 1.708 302 F HN 0.340 nan 8.300 nan 0.000 0.298 303 Q N 0.521 120.390 119.800 0.116 0.000 2.431 303 Q HA 0.591 4.931 4.340 0.000 0.000 0.244 303 Q C 1.094 177.124 176.000 0.051 0.000 0.880 303 Q CA 0.767 56.618 55.803 0.080 0.000 0.954 303 Q CB 0.564 29.343 28.738 0.069 0.000 1.105 303 Q HN 0.391 nan 8.270 nan 0.000 0.558 304 A N 1.410 124.272 122.820 0.069 0.000 2.492 304 A HA 0.176 4.496 4.320 0.000 0.000 0.254 304 A C -0.593 177.026 177.584 0.060 0.000 1.091 304 A CA 0.113 52.202 52.037 0.086 0.000 0.768 304 A CB 0.081 19.255 19.000 0.289 0.000 1.028 304 A HN 0.290 nan 8.150 nan 0.000 0.498 305 D N 2.344 122.680 120.400 -0.107 0.000 2.454 305 D HA 0.427 5.067 4.640 0.000 0.000 0.225 305 D C -1.181 174.902 176.300 -0.361 0.000 1.081 305 D CA -0.171 53.749 54.000 -0.133 0.000 0.864 305 D CB 0.117 40.844 40.800 -0.121 0.000 1.040 305 D HN 0.314 nan 8.370 nan 0.000 0.517 306 F N 1.789 121.695 119.950 -0.073 0.000 2.879 306 F HA 0.094 4.621 4.527 0.000 0.000 0.354 306 F C 1.960 177.697 175.800 -0.105 0.000 1.291 306 F CA -0.314 57.625 58.000 -0.102 0.000 1.238 306 F CB 0.771 39.691 39.000 -0.134 0.000 1.005 306 F HN 0.263 nan 8.300 nan 0.000 0.508 307 T N -4.652 109.902 114.554 -0.001 0.000 3.118 307 T HA -0.057 4.293 4.350 0.000 0.000 0.260 307 T C 1.767 176.466 174.700 -0.000 0.000 1.139 307 T CA 0.971 63.072 62.100 0.001 0.000 1.085 307 T CB -0.077 68.790 68.868 -0.001 0.000 0.934 307 T HN 0.133 nan 8.240 nan 0.000 0.518 308 S N 0.577 116.279 115.700 0.002 0.000 2.528 308 S HA 0.256 4.726 4.470 0.000 0.000 0.219 308 S C 1.452 176.019 174.600 -0.055 0.000 0.985 308 S CA 0.046 58.285 58.200 0.065 0.000 0.914 308 S CB -0.022 63.266 63.200 0.146 0.000 0.776 308 S HN 0.424 nan 8.310 nan 0.000 0.526 309 L N 0.168 121.239 121.223 -0.254 0.000 2.388 309 L HA 0.462 4.802 4.340 0.000 0.000 0.209 309 L C 0.349 177.016 176.870 -0.340 0.000 1.061 309 L CA 0.796 55.242 54.840 -0.658 0.000 0.834 309 L CB 0.471 42.140 42.059 -0.651 0.000 1.029 309 L HN 0.158 nan 8.230 nan 0.000 0.473 310 S N -2.099 113.506 115.700 -0.159 0.000 2.597 310 S HA 0.269 4.739 4.470 0.000 0.000 0.274 310 S C -0.506 174.070 174.600 -0.039 0.000 1.132 310 S CA -0.416 57.728 58.200 -0.094 0.000 0.835 310 S CB 0.583 63.714 63.200 -0.115 0.000 1.092 310 S HN 0.190 nan 8.310 nan 0.000 0.457 311 D N 0.982 121.368 120.400 -0.023 0.000 2.271 311 D HA 0.061 4.701 4.640 0.000 0.000 0.206 311 D C 0.143 176.442 176.300 -0.002 0.000 0.967 311 D CA 0.597 54.595 54.000 -0.004 0.000 0.867 311 D CB 0.106 40.908 40.800 0.004 0.000 0.960 311 D HN 0.550 nan 8.370 nan 0.000 0.509 312 Q N 1.837 121.629 119.800 -0.014 0.000 2.264 312 Q HA -0.081 4.259 4.340 0.000 0.000 0.296 312 Q C 0.857 176.849 176.000 -0.014 0.000 1.103 312 Q CA 0.397 56.193 55.803 -0.011 0.000 0.967 312 Q CB 1.017 29.742 28.738 -0.023 0.000 1.090 312 Q HN 0.084 nan 8.270 nan 0.000 0.379 313 E N 3.510 123.717 120.200 0.010 0.000 2.054 313 E HA -0.154 4.196 4.350 0.000 0.000 0.225 313 E C -1.398 175.159 176.600 -0.073 0.000 1.048 313 E CA 1.396 57.811 56.400 0.025 0.000 0.899 313 E CB -1.270 28.495 29.700 0.109 0.000 0.801 313 E HN 0.616 nan 8.360 nan 0.000 0.495 314 P HA 0.090 nan 4.420 nan 0.000 0.269 314 P C -0.810 176.370 177.300 -0.200 0.000 1.263 314 P CA 0.635 63.465 63.100 -0.451 0.000 0.813 314 P CB 0.178 31.587 31.700 -0.485 0.000 0.868 315 L N 5.258 126.404 121.223 -0.129 0.000 2.596 315 L HA 0.397 4.737 4.340 0.000 0.000 0.265 315 L C -0.789 176.069 176.870 -0.021 0.000 0.962 315 L CA -0.436 54.347 54.840 -0.096 0.000 0.891 315 L CB 1.521 43.526 42.059 -0.090 0.000 1.248 315 L HN 0.682 nan 8.230 nan 0.000 0.410 316 H N 1.362 120.250 119.070 -0.304 0.000 2.981 316 H HA 0.518 5.074 4.556 0.000 0.000 0.327 316 H C -1.458 173.636 175.328 -0.390 0.000 1.342 316 H CA -0.951 54.925 56.048 -0.287 0.000 1.123 316 H CB 1.592 31.302 29.762 -0.086 0.000 1.851 316 H HN 0.047 nan 8.280 nan 0.000 0.531 317 V N 2.027 121.691 119.914 -0.417 0.000 2.415 317 V HA 0.275 4.395 4.120 0.000 0.000 0.267 317 V C 1.242 177.245 176.094 -0.152 0.000 1.042 317 V CA 0.690 62.779 62.300 -0.352 0.000 1.000 317 V CB 0.028 31.698 31.823 -0.255 0.000 1.015 317 V HN 1.020 nan 8.190 nan 0.000 0.478 318 A N 5.532 128.167 122.820 -0.309 0.000 2.016 318 A HA 0.306 4.626 4.320 0.000 0.000 0.217 318 A C 0.443 178.021 177.584 -0.010 0.000 1.162 318 A CA 0.802 52.742 52.037 -0.160 0.000 0.662 318 A CB 0.100 18.913 19.000 -0.313 0.000 0.812 318 A HN 0.628 nan 8.150 nan 0.000 0.450 319 L N -2.077 119.147 121.223 0.000 0.000 2.611 319 L HA 0.644 4.984 4.340 0.000 0.000 0.260 319 L C -1.229 175.702 176.870 0.102 0.000 0.924 319 L CA -0.084 54.784 54.840 0.047 0.000 0.901 319 L CB 1.573 43.612 42.059 -0.033 0.000 1.369 319 L HN 0.181 nan 8.230 nan 0.000 0.415 320 A N 6.152 129.072 122.820 0.166 0.000 2.363 320 A HA 0.812 5.132 4.320 0.000 0.000 0.296 320 A C -1.542 176.121 177.584 0.132 0.000 1.237 320 A CA -0.346 51.800 52.037 0.181 0.000 0.773 320 A CB 0.501 19.702 19.000 0.334 0.000 1.153 320 A HN 0.619 nan 8.150 nan 0.000 0.473 321 L N 1.351 122.638 121.223 0.106 0.000 2.342 321 L HA 0.636 4.976 4.340 0.000 0.000 0.271 321 L C -0.012 176.913 176.870 0.092 0.000 1.008 321 L CA -0.596 54.300 54.840 0.094 0.000 0.818 321 L CB 2.216 44.320 42.059 0.075 0.000 1.296 321 L HN 0.815 nan 8.230 nan 0.000 0.427 322 Q N 2.576 122.431 119.800 0.091 0.000 2.340 322 Q HA 0.457 4.797 4.340 0.000 0.000 0.268 322 Q C -1.392 174.651 176.000 0.071 0.000 1.031 322 Q CA -0.804 55.028 55.803 0.049 0.000 0.804 322 Q CB 2.412 31.125 28.738 -0.040 0.000 1.286 322 Q HN 0.480 nan 8.270 nan 0.000 0.448 323 K N 2.889 123.336 120.400 0.078 0.000 2.545 323 K HA 0.554 4.874 4.320 0.000 0.000 0.252 323 K C -1.858 174.826 176.600 0.140 0.000 0.948 323 K CA -0.519 55.832 56.287 0.107 0.000 0.827 323 K CB 1.802 34.363 32.500 0.102 0.000 1.128 323 K HN 0.427 nan 8.250 nan 0.000 0.429 324 V N 3.559 123.575 119.914 0.169 0.000 2.823 324 V HA 0.537 4.657 4.120 0.000 0.000 0.312 324 V C -0.973 175.260 176.094 0.232 0.000 1.072 324 V CA -0.876 61.567 62.300 0.239 0.000 0.937 324 V CB 2.074 34.071 31.823 0.290 0.000 1.013 324 V HN 0.732 nan 8.190 nan 0.000 0.430 325 K N 3.739 124.280 120.400 0.236 0.000 2.468 325 K HA 0.751 5.071 4.320 0.000 0.000 0.252 325 K C -1.972 174.630 176.600 0.003 0.000 0.932 325 K CA -0.586 55.812 56.287 0.185 0.000 0.794 325 K CB 2.515 35.174 32.500 0.264 0.000 1.241 325 K HN 0.703 nan 8.250 nan 0.000 0.428 326 I N 2.716 123.259 120.570 -0.045 0.000 2.571 326 I HA 0.327 4.497 4.170 0.000 0.000 0.289 326 I C -1.243 174.741 176.117 -0.223 0.000 1.115 326 I CA -0.461 60.690 61.300 -0.248 0.000 1.045 326 I CB 1.773 39.674 38.000 -0.166 0.000 1.238 326 I HN 0.696 nan 8.210 nan 0.000 0.424 327 E N 6.266 126.235 120.200 -0.385 0.000 2.179 327 E HA 0.485 4.835 4.350 0.000 0.000 0.275 327 E C -1.349 174.975 176.600 -0.461 0.000 0.945 327 E CA -0.616 55.592 56.400 -0.321 0.000 0.792 327 E CB 2.912 32.477 29.700 -0.225 0.000 1.125 327 E HN 0.339 nan 8.360 nan 0.000 0.397 328 V N 4.544 124.127 119.914 -0.551 0.000 2.398 328 V HA 0.175 4.295 4.120 0.000 0.000 0.282 328 V C -0.294 175.609 176.094 -0.319 0.000 1.014 328 V CA -0.770 61.202 62.300 -0.546 0.000 0.838 328 V CB 0.908 32.067 31.823 -1.107 0.000 1.018 328 V HN 0.660 nan 8.190 nan 0.000 0.432 329 N N 2.527 121.168 118.700 -0.098 0.000 3.201 329 N HA 0.450 5.190 4.740 0.000 0.000 0.344 329 N C 0.610 176.215 175.510 0.158 0.000 1.465 329 N CA -0.827 52.205 53.050 -0.030 0.000 0.731 329 N CB 1.054 39.516 38.487 -0.043 0.000 1.677 329 N HN 0.146 nan 8.380 nan 0.000 0.631 330 E N -0.539 119.736 120.200 0.124 0.000 2.072 330 E HA -0.012 4.338 4.350 0.000 0.000 0.191 330 E C 0.954 177.821 176.600 0.445 0.000 0.985 330 E CA 1.593 58.151 56.400 0.264 0.000 0.801 330 E CB -0.084 29.711 29.700 0.158 0.000 0.750 330 E HN 0.507 nan 8.360 nan 0.000 0.452 331 S N -2.575 113.287 115.700 0.271 0.000 2.541 331 S HA 0.312 4.782 4.470 0.000 0.000 0.219 331 S C 1.296 175.955 174.600 0.098 0.000 1.025 331 S CA 0.620 58.949 58.200 0.216 0.000 0.917 331 S CB 0.582 63.842 63.200 0.099 0.000 0.859 331 S HN 0.399 nan 8.310 nan 0.000 0.584 332 G N 1.035 109.828 108.800 -0.012 0.000 2.154 332 G HA2 -0.130 3.830 3.960 0.000 0.000 0.186 332 G HA3 -0.130 3.830 3.960 0.000 0.000 0.186 332 G C 0.028 174.860 174.900 -0.113 0.000 1.000 332 G CA 0.126 45.136 45.100 -0.149 0.000 0.664 332 G HN 1.088 nan 8.290 nan 0.000 0.513 333 T N -3.139 111.383 114.554 -0.054 0.000 4.328 333 T HA 0.454 4.804 4.350 0.000 0.000 0.356 333 T C 0.194 174.885 174.700 -0.014 0.000 0.889 333 T CA 0.103 62.178 62.100 -0.042 0.000 0.998 333 T CB 0.906 69.745 68.868 -0.048 0.000 1.122 333 T HN 0.758 nan 8.240 nan 0.000 0.467 334 V N 1.167 121.073 119.914 -0.013 0.000 3.621 334 V HA 0.341 4.461 4.120 0.000 0.000 0.285 334 V C 2.465 178.556 176.094 -0.006 0.000 1.346 334 V CA 0.830 63.129 62.300 -0.002 0.000 1.104 334 V CB -0.169 31.655 31.823 0.000 0.000 0.913 334 V HN 1.003 nan 8.190 nan 0.000 0.432 335 A N -0.728 122.084 122.820 -0.014 0.000 2.016 335 A HA 0.018 4.338 4.320 0.000 0.000 0.217 335 A C 1.851 179.428 177.584 -0.012 0.000 1.162 335 A CA 1.466 53.494 52.037 -0.015 0.000 0.662 335 A CB -0.023 18.964 19.000 -0.022 0.000 0.812 335 A HN 0.373 nan 8.150 nan 0.000 0.450 336 S N 0.466 116.160 115.700 -0.011 0.000 2.422 336 S HA 0.333 4.803 4.470 0.000 0.000 0.226 336 S C -0.154 174.446 174.600 -0.000 0.000 1.242 336 S CA -0.415 57.781 58.200 -0.007 0.000 1.231 336 S CB -0.533 62.660 63.200 -0.012 0.000 1.067 336 S HN 0.371 nan 8.310 nan 0.000 0.462 337 S N 2.151 117.853 115.700 0.003 0.000 3.332 337 S HA -0.069 4.401 4.470 0.000 0.000 0.395 337 S C 0.715 175.324 174.600 0.014 0.000 1.180 337 S CA 0.515 58.721 58.200 0.011 0.000 0.985 337 S CB 0.061 63.267 63.200 0.011 0.000 0.694 337 S HN 0.694 nan 8.310 nan 0.000 0.502 338 S N 2.169 117.882 115.700 0.023 0.000 2.564 338 S HA 0.021 4.491 4.470 0.000 0.000 0.263 338 S C 1.814 176.427 174.600 0.021 0.000 1.378 338 S CA 0.447 58.662 58.200 0.026 0.000 0.996 338 S CB 0.333 63.558 63.200 0.041 0.000 0.881 338 S HN 0.943 nan 8.310 nan 0.000 0.555 339 T N 0.314 114.880 114.554 0.020 0.000 3.044 339 T HA 0.416 4.767 4.350 0.000 0.000 0.250 339 T C 0.630 175.338 174.700 0.015 0.000 1.081 339 T CA 0.367 62.476 62.100 0.015 0.000 1.040 339 T CB -0.356 68.519 68.868 0.013 0.000 0.962 339 T HN 0.866 nan 8.240 nan 0.000 0.506 340 A N 0.778 123.610 122.820 0.019 0.000 2.600 340 A HA 0.289 4.609 4.320 0.000 0.000 0.253 340 A C 1.161 178.753 177.584 0.012 0.000 0.997 340 A CA 0.237 52.284 52.037 0.016 0.000 0.820 340 A CB -0.160 18.857 19.000 0.028 0.000 0.888 340 A HN 0.404 nan 8.150 nan 0.000 0.508 341 V N 3.879 123.795 119.914 0.004 0.000 3.480 341 V HA 0.150 4.271 4.120 0.000 0.000 0.263 341 V C 0.656 176.749 176.094 -0.001 0.000 1.442 341 V CA 0.103 62.404 62.300 0.003 0.000 1.053 341 V CB 0.089 31.913 31.823 0.002 0.000 0.846 341 V HN 0.749 nan 8.190 nan 0.000 0.440 342 I N 0.881 121.446 120.570 -0.008 0.000 2.347 342 I HA 0.089 4.259 4.170 0.000 0.000 0.294 342 I C 1.399 177.507 176.117 -0.014 0.000 1.090 342 I CA 0.054 61.345 61.300 -0.015 0.000 1.314 342 I CB 1.450 39.434 38.000 -0.027 0.000 1.423 342 I HN -0.019 nan 8.210 nan 0.000 0.503 343 V N 4.211 124.120 119.914 -0.008 0.000 2.307 343 V HA -0.135 3.985 4.120 0.000 0.000 0.245 343 V C 1.027 177.115 176.094 -0.010 0.000 1.045 343 V CA 1.379 63.678 62.300 -0.002 0.000 1.024 343 V CB -0.074 31.749 31.823 0.000 0.000 0.651 343 V HN 0.770 nan 8.190 nan 0.000 0.449 344 S N -1.763 113.925 115.700 -0.020 0.000 2.571 344 S HA 0.688 5.158 4.470 0.000 0.000 0.284 344 S C 0.187 174.764 174.600 -0.038 0.000 1.128 344 S CA -0.027 58.157 58.200 -0.027 0.000 0.970 344 S CB 1.862 65.049 63.200 -0.021 0.000 1.039 344 S HN 0.312 nan 8.310 nan 0.000 0.485 345 A N 4.257 127.044 122.820 -0.055 0.000 2.348 345 A HA 0.498 4.818 4.320 0.000 0.000 0.224 345 A C 0.510 178.061 177.584 -0.056 0.000 1.227 345 A CA -0.149 51.853 52.037 -0.059 0.000 0.885 345 A CB -0.055 18.897 19.000 -0.080 0.000 0.933 345 A HN 0.860 nan 8.150 nan 0.000 0.506 346 R N -2.092 118.377 120.500 -0.051 0.000 2.687 346 R HA 0.439 4.779 4.340 0.000 0.000 0.265 346 R C -0.826 175.453 176.300 -0.035 0.000 1.048 346 R CA -0.848 55.224 56.100 -0.045 0.000 0.884 346 R CB 0.296 30.561 30.300 -0.057 0.000 1.258 346 R HN 0.080 nan 8.270 nan 0.000 0.469 347 M N 1.902 121.483 119.600 -0.030 0.000 2.284 347 M HA 0.197 4.677 4.480 0.000 0.000 0.351 347 M C -0.774 175.511 176.300 -0.024 0.000 1.443 347 M CA 0.836 56.121 55.300 -0.025 0.000 1.031 347 M CB 0.558 33.144 32.600 -0.024 0.000 1.893 347 M HN 0.781 nan 8.290 nan 0.000 0.456 348 A N 7.917 130.726 122.820 -0.018 0.000 2.466 348 A HA 0.549 4.869 4.320 0.000 0.000 0.291 348 A C -2.150 175.424 177.584 -0.016 0.000 1.234 348 A CA -1.073 50.956 52.037 -0.013 0.000 0.752 348 A CB 0.475 19.477 19.000 0.003 0.000 1.153 348 A HN 0.730 nan 8.150 nan 0.000 0.458 349 P HA 0.019 nan 4.420 nan 0.000 0.209 349 P C -0.052 177.232 177.300 -0.027 0.000 1.203 349 P CA 0.768 63.854 63.100 -0.023 0.000 0.916 349 P CB -0.050 31.634 31.700 -0.026 0.000 0.763 350 E N 1.488 121.664 120.200 -0.040 0.000 2.415 350 E HA 0.088 4.438 4.350 0.000 0.000 0.263 350 E C 0.070 176.638 176.600 -0.054 0.000 0.995 350 E CA 0.614 56.981 56.400 -0.054 0.000 0.915 350 E CB 0.599 30.246 29.700 -0.088 0.000 0.951 350 E HN 0.384 nan 8.360 nan 0.000 0.449 351 E N 1.897 122.071 120.200 -0.043 0.000 2.221 351 E HA 0.518 4.868 4.350 0.000 0.000 0.268 351 E C -0.385 176.187 176.600 -0.046 0.000 0.933 351 E CA -0.754 55.623 56.400 -0.037 0.000 0.809 351 E CB 1.533 31.224 29.700 -0.016 0.000 1.190 351 E HN 0.304 nan 8.360 nan 0.000 0.406 352 I N 3.115 123.649 120.570 -0.059 0.000 2.493 352 I HA 0.257 4.427 4.170 0.000 0.000 0.279 352 I C -1.149 174.937 176.117 -0.050 0.000 1.045 352 I CA -0.358 60.909 61.300 -0.055 0.000 1.106 352 I CB 1.019 38.965 38.000 -0.090 0.000 1.216 352 I HN 0.299 nan 8.210 nan 0.000 0.459 353 I N 7.012 127.568 120.570 -0.023 0.000 2.328 353 I HA 0.281 4.451 4.170 0.000 0.000 0.287 353 I C -0.122 175.984 176.117 -0.018 0.000 1.012 353 I CA -0.266 61.029 61.300 -0.009 0.000 1.195 353 I CB 0.924 38.933 38.000 0.014 0.000 1.350 353 I HN 0.325 nan 8.210 nan 0.000 0.464 354 I N 6.848 127.395 120.570 -0.037 0.000 2.241 354 I HA 0.136 4.306 4.170 0.000 0.000 0.294 354 I C 0.265 176.431 176.117 0.081 0.000 1.145 354 I CA -0.064 61.212 61.300 -0.040 0.000 1.261 354 I CB -0.365 37.487 38.000 -0.246 0.000 1.475 354 I HN 0.597 nan 8.210 nan 0.000 0.533 355 D N 5.629 126.052 120.400 0.039 0.000 2.788 355 D HA 0.264 4.904 4.640 0.000 0.000 0.289 355 D C 0.088 176.128 176.300 -0.434 0.000 1.340 355 D CA -0.514 53.482 54.000 -0.006 0.000 0.831 355 D CB 0.512 41.356 40.800 0.074 0.000 1.103 355 D HN 0.429 nan 8.370 nan 0.000 0.476 356 R N -2.503 117.707 120.500 -0.484 0.000 2.690 356 R HA 0.558 4.898 4.340 0.000 0.000 0.269 356 R C -3.240 173.038 176.300 -0.037 0.000 1.037 356 R CA -1.652 54.098 56.100 -0.583 0.000 0.877 356 R CB -1.000 29.142 30.300 -0.264 0.000 1.255 356 R HN -0.309 nan 8.270 nan 0.000 0.467 357 P HA -0.022 nan 4.420 nan 0.000 0.259 357 P C -1.036 176.400 177.300 0.227 0.000 1.163 357 P CA 0.455 63.684 63.100 0.216 0.000 0.760 357 P CB -0.095 31.666 31.700 0.100 0.000 0.762 358 F N 1.933 121.978 119.950 0.159 0.000 2.620 358 F HA 0.743 5.270 4.527 0.000 0.000 0.320 358 F C -1.451 174.439 175.800 0.151 0.000 1.069 358 F CA -1.784 56.299 58.000 0.137 0.000 0.953 358 F CB 0.704 39.799 39.000 0.158 0.000 1.322 358 F HN -0.043 nan 8.300 nan 0.000 0.479 359 L N 2.619 124.059 121.223 0.361 0.000 2.334 359 L HA 0.626 4.966 4.340 0.000 0.000 0.276 359 L C -0.822 176.336 176.870 0.479 0.000 1.014 359 L CA -1.181 53.811 54.840 0.254 0.000 0.815 359 L CB 1.348 43.524 42.059 0.194 0.000 1.268 359 L HN 0.713 nan 8.230 nan 0.000 0.428 360 F N 2.246 122.391 119.950 0.325 0.000 2.551 360 F HA 0.861 5.388 4.527 0.000 0.000 0.316 360 F C -0.962 175.047 175.800 0.349 0.000 1.089 360 F CA -1.199 57.052 58.000 0.418 0.000 0.915 360 F CB 1.279 40.601 39.000 0.536 0.000 1.186 360 F HN 0.031 nan 8.300 nan 0.000 0.456 361 V N 4.015 124.288 119.914 0.599 0.000 2.483 361 V HA 0.463 4.583 4.120 0.000 0.000 0.297 361 V C -0.721 175.748 176.094 0.626 0.000 1.027 361 V CA -0.851 61.725 62.300 0.460 0.000 0.855 361 V CB 1.643 33.685 31.823 0.365 0.000 0.995 361 V HN 0.792 nan 8.190 nan 0.000 0.424 362 V N 6.135 126.379 119.914 0.550 0.000 2.350 362 V HA 0.539 4.659 4.120 0.000 0.000 0.276 362 V C 0.206 176.506 176.094 0.344 0.000 1.028 362 V CA -0.440 62.170 62.300 0.517 0.000 0.860 362 V CB 1.419 33.512 31.823 0.451 0.000 0.990 362 V HN 0.910 nan 8.190 nan 0.000 0.453 363 R N 3.886 124.617 120.500 0.385 0.000 2.740 363 R HA 0.430 4.770 4.340 0.000 0.000 0.282 363 R C -0.617 175.809 176.300 0.209 0.000 0.969 363 R CA -0.731 55.533 56.100 0.273 0.000 0.918 363 R CB 1.362 31.852 30.300 0.317 0.000 1.175 363 R HN 0.835 nan 8.270 nan 0.000 0.464 364 H N 5.100 124.188 119.070 0.029 0.000 2.820 364 H HA 0.120 4.676 4.556 0.000 0.000 0.278 364 H C -0.145 175.169 175.328 -0.022 0.000 1.142 364 H CA -0.247 55.768 56.048 -0.056 0.000 1.346 364 H CB 0.854 30.546 29.762 -0.117 0.000 1.438 364 H HN 0.685 nan 8.280 nan 0.000 0.473 365 N N 5.630 124.168 118.700 -0.270 0.000 2.069 365 N HA -0.120 4.620 4.740 0.000 0.000 0.191 365 N C -1.015 174.390 175.510 -0.174 0.000 1.031 365 N CA 0.949 53.913 53.050 -0.142 0.000 0.852 365 N CB -1.213 37.231 38.487 -0.073 0.000 1.018 365 N HN 0.552 nan 8.380 nan 0.000 0.423 366 P HA -0.123 nan 4.420 nan 0.000 0.216 366 P C 1.464 178.765 177.300 0.003 0.000 1.154 366 P CA 2.058 65.056 63.100 -0.171 0.000 0.865 366 P CB -0.225 31.336 31.700 -0.231 0.000 0.789 367 T N -6.645 108.000 114.554 0.152 0.000 3.023 367 T HA 0.378 4.728 4.350 0.000 0.000 0.253 367 T C 1.395 176.176 174.700 0.134 0.000 1.038 367 T CA 0.394 62.592 62.100 0.164 0.000 0.962 367 T CB -0.524 68.458 68.868 0.189 0.000 1.018 367 T HN 0.244 nan 8.240 nan 0.000 0.521 368 G N 1.515 110.388 108.800 0.121 0.000 2.176 368 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 368 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 368 G C 0.051 175.026 174.900 0.125 0.000 1.024 368 G CA 0.265 45.428 45.100 0.106 0.000 0.755 368 G HN 0.697 nan 8.290 nan 0.000 0.507 369 T N 0.278 114.911 114.554 0.131 0.000 2.817 369 T HA 0.451 4.801 4.350 0.000 0.000 0.293 369 T C 0.669 175.411 174.700 0.070 0.000 0.964 369 T CA -0.278 61.876 62.100 0.091 0.000 1.085 369 T CB 2.145 71.009 68.868 -0.007 0.000 0.921 369 T HN 0.386 nan 8.240 nan 0.000 0.502 370 V N 6.122 126.071 119.914 0.057 0.000 2.356 370 V HA 0.139 4.259 4.120 0.000 0.000 0.258 370 V C 1.316 177.401 176.094 -0.014 0.000 1.065 370 V CA -0.021 62.301 62.300 0.036 0.000 0.935 370 V CB -0.081 31.750 31.823 0.013 0.000 1.061 370 V HN 0.839 nan 8.190 nan 0.000 0.484 371 L N 4.115 125.283 121.223 -0.092 0.000 2.068 371 L HA 0.176 4.516 4.340 0.000 0.000 0.204 371 L C 0.266 176.703 176.870 -0.723 0.000 1.076 371 L CA 1.570 56.188 54.840 -0.370 0.000 0.753 371 L CB -0.087 41.699 42.059 -0.455 0.000 0.910 371 L HN 0.409 nan 8.230 nan 0.000 0.439 372 F N -1.178 118.792 119.950 0.034 0.000 2.603 372 F HA 0.599 5.126 4.527 0.000 0.000 0.317 372 F C -0.163 175.636 175.800 -0.001 0.000 1.066 372 F CA -0.814 57.229 58.000 0.072 0.000 0.941 372 F CB 1.969 41.097 39.000 0.215 0.000 1.291 372 F HN -0.260 nan 8.300 nan 0.000 0.472 373 M N 1.620 121.216 119.600 -0.005 0.000 2.322 373 M HA 0.804 5.284 4.480 0.000 0.000 0.285 373 M C -1.433 174.318 176.300 -0.915 0.000 1.119 373 M CA 0.017 55.009 55.300 -0.513 0.000 0.953 373 M CB 2.316 34.531 32.600 -0.642 0.000 1.701 373 M HN 0.748 nan 8.290 nan 0.000 0.479 374 G N 2.790 110.778 108.800 -1.354 0.000 2.649 374 G HA2 0.639 4.599 3.960 0.000 0.000 0.290 374 G HA3 0.639 4.599 3.960 0.000 0.000 0.290 374 G C -2.406 172.183 174.900 -0.518 0.000 1.426 374 G CA -0.782 43.731 45.100 -0.980 0.000 0.794 374 G HN 0.854 nan 8.290 nan 0.000 0.483 375 Q N -0.389 119.366 119.800 -0.075 0.000 2.292 375 Q HA 0.625 4.965 4.340 0.000 0.000 0.270 375 Q C -1.501 174.420 176.000 -0.132 0.000 1.024 375 Q CA -0.919 54.855 55.803 -0.047 0.000 0.768 375 Q CB 2.663 31.419 28.738 0.030 0.000 1.250 375 Q HN 0.279 nan 8.270 nan 0.000 0.447 376 V N 4.881 124.540 119.914 -0.426 0.000 2.334 376 V HA 0.133 4.253 4.120 0.000 0.000 0.267 376 V C 0.557 176.407 176.094 -0.405 0.000 1.040 376 V CA -0.375 61.556 62.300 -0.616 0.000 0.866 376 V CB 0.884 31.891 31.823 -1.360 0.000 1.019 376 V HN 0.937 nan 8.190 nan 0.000 0.468 377 M N 2.456 121.942 119.600 -0.189 0.000 2.516 377 M HA 0.303 4.783 4.480 0.000 0.000 0.259 377 M C 0.643 176.957 176.300 0.023 0.000 1.146 377 M CA 0.660 55.948 55.300 -0.021 0.000 1.122 377 M CB -0.064 32.531 32.600 -0.009 0.000 1.341 377 M HN 0.711 nan 8.290 nan 0.000 0.478 378 E N 1.708 121.798 120.200 -0.182 0.000 2.367 378 E HA 0.315 4.665 4.350 0.000 0.000 0.292 378 E C -2.663 173.727 176.600 -0.350 0.000 0.900 378 E CA -1.186 55.034 56.400 -0.299 0.000 0.807 378 E CB 2.680 32.313 29.700 -0.112 0.000 1.337 378 E HN -0.046 nan 8.360 nan 0.000 0.394 379 P HA 0.000 nan 4.420 nan 0.000 0.216 379 P CA 0.000 62.908 63.100 -0.320 0.000 0.800 379 P CB 0.000 31.509 31.700 -0.318 0.000 0.726