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 2rfg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFRGSLIAMI TPFINGQVDE KALAGLVDWQ IKHGAHGLVP VGTTGESPTL DATA SEQUENCE TEEEHKRVVA LVAEQAQGRV PVIAGAGSNN PVEAVRYAQH AQQAGADAVL DATA SEQUENCE CVAGYYNRPS QEGLYQHFKM VHDAIDIPII VYNIPPRAVV DIKPETMARL DATA SEQUENCE AALPRIVGVK DATTDLARIS RERMLINKPF SFLSGDDMTA IAYNASGGQG DATA SEQUENCE CISVSANIAP ALYGQMQTAT LQGDFREALR IHDLLAPLHE ALFREPSPAG DATA SEQUENCE AKYAASLLGL CNEECRLPIV PLSEQTKSDI KNIINELYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.006 176.300 -0.490 0.000 1.140 1 M CA 0.000 54.925 55.300 -0.625 0.000 0.988 1 M CB 0.000 32.283 32.600 -0.528 0.000 1.302 2 F N 1.628 121.553 119.950 -0.041 0.000 2.426 2 F HA 0.642 5.170 4.527 0.002 0.000 0.348 2 F C -0.424 175.376 175.800 -0.001 0.000 1.124 2 F CA -0.367 57.617 58.000 -0.026 0.000 1.008 2 F CB 1.449 40.422 39.000 -0.046 0.000 1.139 2 F HN 0.196 nan 8.300 nan 0.000 0.452 3 R N 1.018 121.610 120.500 0.153 0.000 2.740 3 R HA 0.741 5.083 4.340 0.002 0.000 0.273 3 R C 0.126 176.519 176.300 0.155 0.000 0.998 3 R CA -0.573 55.597 56.100 0.118 0.000 0.900 3 R CB 2.242 32.567 30.300 0.041 0.000 1.223 3 R HN 0.857 nan 8.270 nan 0.000 0.466 4 G N 0.706 109.619 108.800 0.188 0.000 2.512 4 G HA2 -0.295 3.667 3.960 0.002 0.000 0.240 4 G HA3 -0.295 3.667 3.960 0.002 0.000 0.240 4 G C -0.664 174.444 174.900 0.347 0.000 1.246 4 G CA -0.048 45.247 45.100 0.325 0.000 0.919 4 G HN 0.560 nan 8.290 nan 0.000 0.577 5 S N 0.553 116.498 115.700 0.409 0.000 2.411 5 S HA 0.593 5.064 4.470 0.002 0.000 0.304 5 S C 0.185 174.835 174.600 0.084 0.000 1.098 5 S CA -0.459 57.843 58.200 0.172 0.000 1.068 5 S CB -0.807 62.373 63.200 -0.033 0.000 1.032 5 S HN 0.694 nan 8.310 nan 0.000 0.511 6 L N 6.420 127.689 121.223 0.076 0.000 2.298 6 L HA 0.541 4.882 4.340 0.002 0.000 0.284 6 L C -0.192 176.654 176.870 -0.040 0.000 1.013 6 L CA -0.610 54.249 54.840 0.032 0.000 0.824 6 L CB 1.313 43.394 42.059 0.037 0.000 1.221 6 L HN 0.502 nan 8.230 nan 0.000 0.418 7 I N 3.184 123.727 120.570 -0.046 0.000 2.396 7 I HA 0.185 4.356 4.170 0.002 0.000 0.289 7 I C 0.900 176.974 176.117 -0.072 0.000 1.056 7 I CA -0.141 61.115 61.300 -0.073 0.000 1.365 7 I CB 1.392 39.367 38.000 -0.042 0.000 1.407 7 I HN 0.687 nan 8.210 nan 0.000 0.509 8 A N 8.600 131.368 122.820 -0.087 0.000 2.797 8 A HA 0.342 4.663 4.320 0.002 0.000 0.296 8 A C 0.450 177.994 177.584 -0.067 0.000 1.580 8 A CA -0.351 51.639 52.037 -0.078 0.000 1.277 8 A CB -0.465 18.496 19.000 -0.066 0.000 1.101 8 A HN 0.739 nan 8.150 nan 0.000 0.562 9 M N 2.915 122.474 119.600 -0.068 0.000 2.252 9 M HA 0.137 4.618 4.480 0.002 0.000 0.348 9 M C 0.584 176.829 176.300 -0.092 0.000 1.334 9 M CA 0.317 55.576 55.300 -0.069 0.000 1.071 9 M CB 0.150 32.711 32.600 -0.065 0.000 1.763 9 M HN 0.665 nan 8.290 nan 0.000 0.452 10 I N -0.285 120.225 120.570 -0.100 0.000 2.836 10 I HA 0.179 4.350 4.170 0.002 0.000 0.285 10 I C -0.111 175.889 176.117 -0.195 0.000 1.174 10 I CA -0.242 60.975 61.300 -0.139 0.000 1.405 10 I CB 0.361 38.276 38.000 -0.141 0.000 1.385 10 I HN 0.465 nan 8.210 nan 0.000 0.594 11 T N 5.875 120.255 114.554 -0.291 0.000 2.770 11 T HA 0.398 4.749 4.350 0.002 0.000 0.297 11 T C -2.372 171.898 174.700 -0.717 0.000 0.997 11 T CA -1.070 60.763 62.100 -0.444 0.000 0.949 11 T CB 0.979 69.568 68.868 -0.466 0.000 0.941 11 T HN 0.552 nan 8.240 nan 0.000 0.457 12 P HA 0.403 nan 4.420 nan 0.000 0.279 12 P C -1.030 175.945 177.300 -0.541 0.000 1.239 12 P CA -0.433 62.397 63.100 -0.449 0.000 0.789 12 P CB 0.652 32.212 31.700 -0.234 0.000 0.933 13 F N 1.757 121.682 119.950 -0.041 0.000 2.561 13 F HA 0.646 5.174 4.527 0.002 0.000 0.321 13 F C 0.498 176.279 175.800 -0.032 0.000 1.065 13 F CA -1.075 56.906 58.000 -0.032 0.000 0.934 13 F CB 2.336 41.319 39.000 -0.028 0.000 1.215 13 F HN 0.114 nan 8.300 nan 0.000 0.471 14 I N 2.476 123.165 120.570 0.199 0.000 2.610 14 I HA 0.277 4.448 4.170 0.002 0.000 0.289 14 I C -0.882 175.275 176.117 0.066 0.000 1.163 14 I CA -0.493 60.862 61.300 0.092 0.000 1.044 14 I CB 1.140 39.169 38.000 0.047 0.000 1.251 14 I HN 0.689 nan 8.210 nan 0.000 0.424 15 N N 5.613 124.335 118.700 0.037 0.000 2.707 15 N HA -0.222 4.519 4.740 0.002 0.000 0.253 15 N C 0.850 176.358 175.510 -0.004 0.000 0.998 15 N CA 1.405 54.461 53.050 0.010 0.000 0.751 15 N CB -0.937 37.554 38.487 0.008 0.000 0.920 15 N HN 1.214 nan 8.380 nan 0.000 0.539 16 G N -1.774 107.011 108.800 -0.025 0.000 2.176 16 G HA2 -0.307 3.654 3.960 0.002 0.000 0.253 16 G HA3 -0.307 3.654 3.960 0.002 0.000 0.253 16 G C -0.061 174.795 174.900 -0.073 0.000 0.979 16 G CA 0.646 45.693 45.100 -0.088 0.000 0.641 16 G HN 0.484 nan 8.290 nan 0.000 0.530 17 Q N -0.550 119.269 119.800 0.032 0.000 2.445 17 Q HA 0.633 4.974 4.340 0.002 0.000 0.281 17 Q C 0.308 176.464 176.000 0.261 0.000 1.101 17 Q CA -0.866 54.993 55.803 0.095 0.000 0.833 17 Q CB 2.046 30.821 28.738 0.062 0.000 1.416 17 Q HN 0.235 nan 8.270 nan 0.000 0.451 18 V N 2.073 122.139 119.914 0.253 0.000 2.599 18 V HA -0.080 4.041 4.120 0.002 0.000 0.300 18 V C 0.329 176.479 176.094 0.093 0.000 1.034 18 V CA 0.285 62.708 62.300 0.203 0.000 1.115 18 V CB 0.314 32.203 31.823 0.110 0.000 0.934 18 V HN 0.588 nan 8.190 nan 0.000 0.485 19 D N 4.315 124.733 120.400 0.030 0.000 2.453 19 D HA 0.114 4.756 4.640 0.002 0.000 0.223 19 D C 1.160 177.446 176.300 -0.023 0.000 1.183 19 D CA -0.023 53.978 54.000 0.001 0.000 0.933 19 D CB 0.717 41.503 40.800 -0.023 0.000 1.038 19 D HN 0.654 nan 8.370 nan 0.000 0.513 20 E N 1.952 122.150 120.200 -0.003 0.000 2.110 20 E HA -0.160 4.191 4.350 0.002 0.000 0.193 20 E C 1.469 178.062 176.600 -0.012 0.000 0.988 20 E CA 0.720 57.117 56.400 -0.006 0.000 0.804 20 E CB 0.384 30.089 29.700 0.009 0.000 0.745 20 E HN 0.308 nan 8.360 nan 0.000 0.458 21 K N 0.665 121.058 120.400 -0.012 0.000 2.025 21 K HA -0.048 4.273 4.320 0.002 0.000 0.207 21 K C 2.101 178.685 176.600 -0.027 0.000 1.049 21 K CA 1.110 57.388 56.287 -0.014 0.000 0.933 21 K CB -0.537 31.956 32.500 -0.012 0.000 0.714 21 K HN 0.075 nan 8.250 nan 0.000 0.438 22 A N 1.478 124.272 122.820 -0.043 0.000 1.933 22 A HA -0.133 4.188 4.320 0.002 0.000 0.218 22 A C 2.229 179.774 177.584 -0.065 0.000 1.175 22 A CA 1.188 53.185 52.037 -0.066 0.000 0.628 22 A CB -0.535 18.412 19.000 -0.089 0.000 0.814 22 A HN 0.214 nan 8.150 nan 0.000 0.444 23 L N -0.224 120.962 121.223 -0.061 0.000 2.017 23 L HA -0.060 4.281 4.340 0.002 0.000 0.208 23 L C 2.668 179.525 176.870 -0.022 0.000 1.073 23 L CA 2.228 57.033 54.840 -0.057 0.000 0.745 23 L CB -0.776 41.247 42.059 -0.060 0.000 0.894 23 L HN 0.329 nan 8.230 nan 0.000 0.432 24 A N -0.548 122.266 122.820 -0.010 0.000 1.902 24 A HA -0.077 4.244 4.320 0.002 0.000 0.217 24 A C 2.341 179.939 177.584 0.023 0.000 1.181 24 A CA 1.551 53.593 52.037 0.009 0.000 0.623 24 A CB -1.619 17.386 19.000 0.009 0.000 0.818 24 A HN 0.535 nan 8.150 nan 0.000 0.443 25 G N -0.416 108.392 108.800 0.014 0.000 2.422 25 G HA2 -0.132 3.829 3.960 0.002 0.000 0.218 25 G HA3 -0.132 3.829 3.960 0.002 0.000 0.218 25 G C 1.474 176.420 174.900 0.076 0.000 1.146 25 G CA 1.197 46.318 45.100 0.035 0.000 0.769 25 G HN 0.460 nan 8.290 nan 0.000 0.547 26 L N 0.707 121.952 121.223 0.035 0.000 2.056 26 L HA 0.046 4.387 4.340 0.002 0.000 0.207 26 L C 2.933 179.891 176.870 0.147 0.000 1.078 26 L CA 1.226 56.109 54.840 0.072 0.000 0.749 26 L CB -0.433 41.617 42.059 -0.014 0.000 0.901 26 L HN 0.076 nan 8.230 nan 0.000 0.433 27 V N -0.090 119.875 119.914 0.084 0.000 2.287 27 V HA -0.322 3.799 4.120 0.002 0.000 0.248 27 V C 2.296 178.450 176.094 0.100 0.000 1.053 27 V CA 2.085 64.431 62.300 0.078 0.000 1.027 27 V CB -0.790 31.059 31.823 0.043 0.000 0.646 27 V HN 0.450 nan 8.190 nan 0.000 0.447 28 D N -1.494 118.969 120.400 0.105 0.000 2.117 28 D HA -0.216 4.425 4.640 0.002 0.000 0.197 28 D C 1.715 178.101 176.300 0.143 0.000 0.987 28 D CA 1.463 55.521 54.000 0.097 0.000 0.829 28 D CB -0.273 40.580 40.800 0.088 0.000 0.961 28 D HN 0.667 nan 8.370 nan 0.000 0.460 29 W N 1.565 122.887 121.300 0.036 0.000 2.381 29 W HA -0.114 4.547 4.660 0.001 0.000 0.301 29 W C 2.339 178.949 176.519 0.151 0.000 1.205 29 W CA 1.192 58.606 57.345 0.116 0.000 1.285 29 W CB -0.102 29.420 29.460 0.103 0.000 1.133 29 W HN -0.036 nan 8.180 nan 0.000 0.521 30 Q N 0.060 120.048 119.800 0.313 0.000 2.079 30 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 30 Q C 2.189 178.168 176.000 -0.034 0.000 0.974 30 Q CA 2.066 57.938 55.803 0.115 0.000 0.840 30 Q CB -0.423 28.430 28.738 0.191 0.000 0.898 30 Q HN 0.409 nan 8.270 nan 0.000 0.430 31 I N 0.830 121.395 120.570 -0.008 0.000 2.202 31 I HA -0.283 3.888 4.170 0.002 0.000 0.242 31 I C 2.524 178.570 176.117 -0.119 0.000 1.091 31 I CA 1.097 62.373 61.300 -0.039 0.000 1.368 31 I CB -0.271 37.724 38.000 -0.008 0.000 1.058 31 I HN 0.152 nan 8.210 nan 0.000 0.410 32 K N 0.387 120.670 120.400 -0.195 0.000 2.103 32 K HA -0.205 4.116 4.320 0.002 0.000 0.207 32 K C 1.514 177.792 176.600 -0.537 0.000 1.048 32 K CA 1.477 57.544 56.287 -0.368 0.000 0.930 32 K CB -0.052 32.170 32.500 -0.464 0.000 0.716 32 K HN 0.433 nan 8.250 nan 0.000 0.444 33 H N -1.498 117.349 119.070 -0.372 0.000 2.519 33 H HA 0.178 4.735 4.556 0.002 0.000 0.289 33 H C 0.614 175.781 175.328 -0.268 0.000 1.040 33 H CA 0.743 56.544 56.048 -0.412 0.000 1.165 33 H CB 1.080 30.370 29.762 -0.788 0.000 1.462 33 H HN 0.575 nan 8.280 nan 0.000 0.555 34 G N 0.501 109.230 108.800 -0.119 0.000 2.159 34 G HA2 -0.186 3.775 3.960 0.002 0.000 0.170 34 G HA3 -0.186 3.775 3.960 0.002 0.000 0.170 34 G C 0.510 175.347 174.900 -0.106 0.000 1.007 34 G CA -0.179 44.878 45.100 -0.072 0.000 0.672 34 G HN 0.600 nan 8.290 nan 0.000 0.507 35 A N -0.059 122.714 122.820 -0.079 0.000 2.567 35 A HA 0.472 4.793 4.320 0.002 0.000 0.240 35 A C 0.889 178.491 177.584 0.029 0.000 1.053 35 A CA 1.307 53.305 52.037 -0.064 0.000 0.755 35 A CB -0.089 18.906 19.000 -0.009 0.000 0.978 35 A HN 0.682 nan 8.150 nan 0.000 0.507 36 H N 1.393 120.488 119.070 0.043 0.000 2.551 36 H HA 0.351 4.908 4.556 0.002 0.000 0.266 36 H C 1.097 176.456 175.328 0.052 0.000 0.964 36 H CA 0.213 56.287 56.048 0.044 0.000 1.180 36 H CB 0.569 30.365 29.762 0.057 0.000 1.408 36 H HN 0.872 nan 8.280 nan 0.000 0.563 37 G N 0.027 108.915 108.800 0.147 0.000 2.466 37 G HA2 0.446 4.407 3.960 0.002 0.000 0.291 37 G HA3 0.446 4.407 3.960 0.002 0.000 0.291 37 G C -2.040 172.892 174.900 0.053 0.000 1.460 37 G CA -0.888 44.277 45.100 0.109 0.000 0.791 37 G HN 0.012 nan 8.290 nan 0.000 0.505 38 L N 0.105 121.349 121.223 0.035 0.000 2.386 38 L HA 0.660 5.001 4.340 0.002 0.000 0.271 38 L C -0.547 176.309 176.870 -0.023 0.000 0.993 38 L CA -1.176 53.667 54.840 0.004 0.000 0.819 38 L CB 2.539 44.605 42.059 0.011 0.000 1.294 38 L HN 0.312 nan 8.230 nan 0.000 0.414 39 V N 3.244 123.130 119.914 -0.048 0.000 2.315 39 V HA 0.280 4.401 4.120 0.002 0.000 0.265 39 V C -2.182 173.867 176.094 -0.076 0.000 1.019 39 V CA -1.302 60.953 62.300 -0.075 0.000 0.824 39 V CB 0.924 32.683 31.823 -0.108 0.000 1.072 39 V HN 0.548 nan 8.190 nan 0.000 0.448 40 P HA 0.287 nan 4.420 nan 0.000 0.278 40 P C 0.348 177.564 177.300 -0.139 0.000 1.238 40 P CA 0.268 63.314 63.100 -0.091 0.000 0.794 40 P CB 1.778 33.438 31.700 -0.066 0.000 0.955 41 V N -0.109 119.688 119.914 -0.194 0.000 5.487 41 V HA -0.239 3.882 4.120 0.002 0.000 0.302 41 V C 1.172 177.128 176.094 -0.230 0.000 0.511 41 V CA 1.354 63.460 62.300 -0.323 0.000 0.684 41 V CB -2.390 29.011 31.823 -0.703 0.000 0.458 41 V HN 0.991 nan 8.190 nan 0.000 1.195 42 G N 0.290 109.024 108.800 -0.110 0.000 2.509 42 G HA2 0.443 4.404 3.960 0.002 0.000 0.269 42 G HA3 0.443 4.404 3.960 0.002 0.000 0.269 42 G C 1.001 175.907 174.900 0.009 0.000 1.416 42 G CA 0.432 45.525 45.100 -0.011 0.000 1.052 42 G HN 0.461 nan 8.290 nan 0.000 0.542 43 T N 0.053 114.664 114.554 0.096 0.000 2.720 43 T HA -0.155 4.197 4.350 0.002 0.000 0.268 43 T C 2.444 177.160 174.700 0.028 0.000 1.037 43 T CA 2.055 64.194 62.100 0.065 0.000 1.144 43 T CB -0.564 68.377 68.868 0.121 0.000 0.864 43 T HN 0.395 nan 8.240 nan 0.000 0.444 44 T N 1.112 115.682 114.554 0.027 0.000 2.962 44 T HA 0.061 4.412 4.350 0.002 0.000 0.270 44 T C 2.015 176.689 174.700 -0.043 0.000 1.088 44 T CA 1.047 63.145 62.100 -0.003 0.000 1.127 44 T CB -0.454 68.411 68.868 -0.005 0.000 0.883 44 T HN 0.552 nan 8.240 nan 0.000 0.493 45 G N 0.574 109.337 108.800 -0.062 0.000 3.181 45 G HA2 0.181 4.143 3.960 0.002 0.000 0.219 45 G HA3 0.181 4.143 3.960 0.002 0.000 0.219 45 G C 0.113 174.968 174.900 -0.074 0.000 1.182 45 G CA -0.290 44.748 45.100 -0.104 0.000 0.791 45 G HN 0.554 nan 8.290 nan 0.000 0.537 46 E N -0.171 120.018 120.200 -0.020 0.000 2.513 46 E HA -0.287 4.064 4.350 0.002 0.000 0.257 46 E C 1.895 178.507 176.600 0.020 0.000 1.098 46 E CA 0.263 56.685 56.400 0.038 0.000 0.752 46 E CB -1.575 28.218 29.700 0.156 0.000 1.324 46 E HN 0.636 nan 8.360 nan 0.000 0.403 47 S N -0.893 114.783 115.700 -0.041 0.000 2.380 47 S HA -0.181 4.290 4.470 0.002 0.000 0.229 47 S C -0.589 174.031 174.600 0.033 0.000 1.043 47 S CA 1.431 59.599 58.200 -0.053 0.000 1.038 47 S CB -0.828 62.329 63.200 -0.072 0.000 0.872 47 S HN 0.205 nan 8.310 nan 0.000 0.456 48 P HA 0.005 nan 4.420 nan 0.000 0.220 48 P C 1.396 178.721 177.300 0.040 0.000 1.148 48 P CA 1.693 64.808 63.100 0.025 0.000 0.803 48 P CB -0.345 31.333 31.700 -0.037 0.000 0.782 49 T N -5.103 109.474 114.554 0.039 0.000 3.054 49 T HA 0.248 4.600 4.350 0.002 0.000 0.255 49 T C 0.494 175.219 174.700 0.042 0.000 1.035 49 T CA -0.196 61.919 62.100 0.024 0.000 0.941 49 T CB -0.514 68.348 68.868 -0.010 0.000 1.026 49 T HN -0.092 nan 8.240 nan 0.000 0.533 50 L N 3.374 124.650 121.223 0.087 0.000 2.371 50 L HA 0.402 4.743 4.340 0.002 0.000 0.272 50 L C 1.214 178.152 176.870 0.114 0.000 1.124 50 L CA -0.875 54.031 54.840 0.109 0.000 0.816 50 L CB 0.908 43.032 42.059 0.108 0.000 1.129 50 L HN 0.307 nan 8.230 nan 0.000 0.448 51 T N -2.089 112.525 114.554 0.100 0.000 2.802 51 T HA 0.001 4.353 4.350 0.002 0.000 0.305 51 T C 0.969 175.767 174.700 0.162 0.000 1.053 51 T CA -0.411 61.751 62.100 0.105 0.000 1.058 51 T CB 1.089 69.998 68.868 0.069 0.000 0.988 51 T HN 0.768 nan 8.240 nan 0.000 0.539 52 E N -0.013 120.285 120.200 0.163 0.000 2.085 52 E HA -0.243 4.108 4.350 0.002 0.000 0.194 52 E C 2.018 178.714 176.600 0.160 0.000 0.994 52 E CA 1.292 57.824 56.400 0.220 0.000 0.801 52 E CB -0.075 29.675 29.700 0.083 0.000 0.743 52 E HN 0.784 nan 8.360 nan 0.000 0.453 53 E N 0.810 121.059 120.200 0.083 0.000 2.077 53 E HA -0.241 4.110 4.350 0.002 0.000 0.193 53 E C 1.804 178.440 176.600 0.060 0.000 0.989 53 E CA 1.429 57.855 56.400 0.043 0.000 0.800 53 E CB -0.017 29.702 29.700 0.031 0.000 0.746 53 E HN 0.403 nan 8.360 nan 0.000 0.452 54 E N -0.760 119.494 120.200 0.090 0.000 2.077 54 E HA -0.201 4.150 4.350 0.002 0.000 0.193 54 E C 2.128 178.791 176.600 0.106 0.000 0.989 54 E CA 1.132 57.589 56.400 0.094 0.000 0.800 54 E CB -0.303 29.463 29.700 0.109 0.000 0.746 54 E HN 0.475 nan 8.360 nan 0.000 0.452 55 H N 1.065 120.141 119.070 0.009 0.000 2.290 55 H HA -0.124 4.433 4.556 0.002 0.000 0.298 55 H C 1.901 177.193 175.328 -0.061 0.000 1.087 55 H CA 1.888 57.901 56.048 -0.059 0.000 1.291 55 H CB 0.271 29.941 29.762 -0.154 0.000 1.369 55 H HN -0.074 nan 8.280 nan 0.000 0.492 56 K N -0.079 120.401 120.400 0.133 0.000 2.057 56 K HA -0.158 4.163 4.320 0.002 0.000 0.207 56 K C 2.472 179.047 176.600 -0.042 0.000 1.049 56 K CA 1.275 57.423 56.287 -0.231 0.000 0.931 56 K CB -0.077 31.972 32.500 -0.752 0.000 0.714 56 K HN 0.221 nan 8.250 nan 0.000 0.440 57 R N 0.955 121.462 120.500 0.012 0.000 2.081 57 R HA -0.125 4.216 4.340 0.002 0.000 0.235 57 R C 2.049 178.394 176.300 0.075 0.000 1.131 57 R CA 1.192 57.331 56.100 0.065 0.000 0.960 57 R CB -0.196 30.134 30.300 0.050 0.000 0.856 57 R HN -0.030 nan 8.270 nan 0.000 0.436 58 V N -0.010 119.933 119.914 0.047 0.000 2.343 58 V HA -0.221 3.900 4.120 0.002 0.000 0.247 58 V C 2.313 178.428 176.094 0.035 0.000 1.051 58 V CA 1.653 63.959 62.300 0.010 0.000 1.036 58 V CB -0.242 31.549 31.823 -0.053 0.000 0.654 58 V HN 0.204 nan 8.190 nan 0.000 0.451 59 V N 0.343 120.308 119.914 0.086 0.000 2.287 59 V HA -0.291 3.830 4.120 0.002 0.000 0.248 59 V C 2.710 178.892 176.094 0.146 0.000 1.053 59 V CA 2.193 64.571 62.300 0.131 0.000 1.027 59 V CB -1.126 30.848 31.823 0.250 0.000 0.646 59 V HN 0.570 nan 8.190 nan 0.000 0.447 60 A N -0.439 122.517 122.820 0.226 0.000 1.902 60 A HA -0.143 4.178 4.320 0.002 0.000 0.217 60 A C 2.203 179.837 177.584 0.083 0.000 1.181 60 A CA 1.768 53.900 52.037 0.159 0.000 0.623 60 A CB -0.516 18.617 19.000 0.221 0.000 0.818 60 A HN 0.508 nan 8.150 nan 0.000 0.443 61 L N -0.658 120.608 121.223 0.072 0.000 2.093 61 L HA -0.139 4.202 4.340 0.002 0.000 0.208 61 L C 2.504 179.391 176.870 0.030 0.000 1.085 61 L CA 0.906 55.771 54.840 0.042 0.000 0.755 61 L CB -0.510 41.567 42.059 0.030 0.000 0.904 61 L HN 0.240 nan 8.230 nan 0.000 0.435 62 V N 0.027 119.957 119.914 0.027 0.000 2.307 62 V HA -0.258 3.864 4.120 0.002 0.000 0.245 62 V C 2.751 178.859 176.094 0.023 0.000 1.045 62 V CA 1.770 64.081 62.300 0.018 0.000 1.024 62 V CB -0.807 31.020 31.823 0.006 0.000 0.651 62 V HN 0.465 nan 8.190 nan 0.000 0.449 63 A N -0.414 122.424 122.820 0.029 0.000 1.902 63 A HA -0.259 4.062 4.320 0.002 0.000 0.217 63 A C 2.158 179.754 177.584 0.021 0.000 1.181 63 A CA 1.994 54.046 52.037 0.024 0.000 0.623 63 A CB -0.481 18.531 19.000 0.019 0.000 0.818 63 A HN 0.621 nan 8.150 nan 0.000 0.443 64 E N -1.203 119.011 120.200 0.023 0.000 2.031 64 E HA -0.255 4.096 4.350 0.002 0.000 0.193 64 E C 2.290 178.901 176.600 0.019 0.000 0.994 64 E CA 1.538 57.950 56.400 0.020 0.000 0.800 64 E CB -0.126 29.588 29.700 0.024 0.000 0.752 64 E HN 0.615 nan 8.360 nan 0.000 0.447 65 Q N 0.330 120.142 119.800 0.020 0.000 2.230 65 Q HA 0.005 4.346 4.340 0.002 0.000 0.202 65 Q C 1.788 177.801 176.000 0.020 0.000 0.963 65 Q CA 1.325 57.140 55.803 0.020 0.000 0.866 65 Q CB -0.185 28.566 28.738 0.021 0.000 0.931 65 Q HN 0.252 nan 8.270 nan 0.000 0.452 66 A N 0.135 122.968 122.820 0.022 0.000 1.972 66 A HA -0.209 4.112 4.320 0.002 0.000 0.219 66 A C 0.733 178.328 177.584 0.018 0.000 1.169 66 A CA 1.338 53.388 52.037 0.022 0.000 0.635 66 A CB -0.336 18.680 19.000 0.026 0.000 0.810 66 A HN 0.567 nan 8.150 nan 0.000 0.446 67 Q N -3.091 116.719 119.800 0.016 0.000 2.481 67 Q HA -0.230 4.111 4.340 0.002 0.000 0.272 67 Q C 0.781 176.788 176.000 0.012 0.000 1.157 67 Q CA 0.638 56.448 55.803 0.012 0.000 0.935 67 Q CB -2.451 26.293 28.738 0.010 0.000 1.338 67 Q HN 1.770 nan 8.270 nan 0.000 0.494 68 G N -0.475 108.335 108.800 0.016 0.000 2.166 68 G HA2 -0.403 3.559 3.960 0.002 0.000 0.260 68 G HA3 -0.403 3.559 3.960 0.002 0.000 0.260 68 G C 0.697 175.606 174.900 0.016 0.000 0.986 68 G CA 0.768 45.879 45.100 0.017 0.000 0.683 68 G HN 0.489 nan 8.290 nan 0.000 0.527 69 R N -0.691 119.819 120.500 0.016 0.000 2.115 69 R HA 0.274 4.616 4.340 0.002 0.000 0.226 69 R C 1.390 177.703 176.300 0.021 0.000 1.100 69 R CA 1.615 57.723 56.100 0.013 0.000 0.980 69 R CB 0.029 30.334 30.300 0.008 0.000 0.875 69 R HN 0.926 nan 8.270 nan 0.000 0.445 70 V N -2.924 117.011 119.914 0.034 0.000 3.130 70 V HA 0.521 4.642 4.120 0.002 0.000 0.310 70 V C -2.847 173.289 176.094 0.069 0.000 1.158 70 V CA -3.243 59.089 62.300 0.053 0.000 1.029 70 V CB 2.081 33.944 31.823 0.067 0.000 1.057 70 V HN -0.188 nan 8.190 nan 0.000 0.436 71 P HA 0.318 nan 4.420 nan 0.000 0.268 71 P C -0.807 176.568 177.300 0.124 0.000 1.205 71 P CA 0.082 63.279 63.100 0.162 0.000 0.771 71 P CB 0.753 32.629 31.700 0.294 0.000 0.858 72 V N 5.351 125.326 119.914 0.101 0.000 2.378 72 V HA 0.343 4.464 4.120 0.002 0.000 0.288 72 V C 0.201 176.296 176.094 0.001 0.000 1.016 72 V CA -0.353 61.973 62.300 0.042 0.000 0.840 72 V CB 1.145 32.988 31.823 0.034 0.000 0.994 72 V HN 0.383 nan 8.190 nan 0.000 0.431 73 I N 4.693 125.224 120.570 -0.064 0.000 2.330 73 I HA 0.604 4.776 4.170 0.002 0.000 0.286 73 I C 0.616 176.681 176.117 -0.087 0.000 1.025 73 I CA -0.340 60.869 61.300 -0.152 0.000 1.197 73 I CB 1.507 39.330 38.000 -0.295 0.000 1.358 73 I HN 0.645 nan 8.210 nan 0.000 0.467 74 A N 4.855 127.653 122.820 -0.037 0.000 2.331 74 A HA 0.644 4.965 4.320 0.002 0.000 0.283 74 A C 0.656 178.262 177.584 0.036 0.000 1.142 74 A CA -0.384 51.663 52.037 0.016 0.000 0.812 74 A CB 0.487 19.535 19.000 0.080 0.000 1.074 74 A HN 0.804 nan 8.150 nan 0.000 0.497 75 G N 0.475 109.289 108.800 0.023 0.000 2.313 75 G HA2 0.507 4.468 3.960 0.002 0.000 0.250 75 G HA3 0.507 4.468 3.960 0.002 0.000 0.250 75 G C 0.368 175.396 174.900 0.214 0.000 1.281 75 G CA 0.448 45.589 45.100 0.069 0.000 0.917 75 G HN 1.684 nan 8.290 nan 0.000 0.501 76 A N 2.727 125.682 122.820 0.225 0.000 2.806 76 A HA 0.673 4.994 4.320 0.002 0.000 0.266 76 A C 0.836 178.623 177.584 0.337 0.000 0.926 76 A CA 0.162 52.373 52.037 0.290 0.000 1.068 76 A CB 0.125 19.289 19.000 0.274 0.000 1.189 76 A HN 1.159 nan 8.150 nan 0.000 0.481 77 G N -0.157 108.833 108.800 0.318 0.000 2.444 77 G HA2 0.514 4.475 3.960 0.002 0.000 0.268 77 G HA3 0.514 4.475 3.960 0.002 0.000 0.268 77 G C -0.146 174.997 174.900 0.405 0.000 1.203 77 G CA 0.376 45.691 45.100 0.359 0.000 0.835 77 G HN 0.879 nan 8.290 nan 0.000 0.543 78 S N -0.774 115.158 115.700 0.386 0.000 2.597 78 S HA 0.158 4.629 4.470 0.002 0.000 0.274 78 S C 0.541 175.150 174.600 0.015 0.000 1.132 78 S CA -0.243 58.143 58.200 0.309 0.000 0.835 78 S CB 0.619 63.977 63.200 0.263 0.000 1.092 78 S HN 0.896 nan 8.310 nan 0.000 0.457 79 N N 1.473 119.945 118.700 -0.379 0.000 2.398 79 N HA 0.021 4.762 4.740 0.002 0.000 0.188 79 N C -0.033 175.405 175.510 -0.119 0.000 1.122 79 N CA -0.214 52.541 53.050 -0.492 0.000 0.866 79 N CB -0.035 37.926 38.487 -0.877 0.000 0.970 79 N HN 0.298 nan 8.380 nan 0.000 0.462 80 N N 1.369 120.054 118.700 -0.026 0.000 2.479 80 N HA 0.233 4.974 4.740 0.002 0.000 0.261 80 N C -1.877 173.558 175.510 -0.125 0.000 0.979 80 N CA -2.545 50.476 53.050 -0.049 0.000 0.930 80 N CB 1.759 40.219 38.487 -0.045 0.000 1.172 80 N HN -0.116 nan 8.380 nan 0.000 0.499 81 P HA -0.113 nan 4.420 nan 0.000 0.222 81 P C 1.235 178.347 177.300 -0.313 0.000 1.147 81 P CA 0.609 63.319 63.100 -0.651 0.000 0.790 81 P CB 0.570 31.778 31.700 -0.819 0.000 0.780 82 V N 1.077 120.867 119.914 -0.206 0.000 2.332 82 V HA -0.226 3.895 4.120 0.002 0.000 0.248 82 V C 2.764 178.756 176.094 -0.169 0.000 1.055 82 V CA 2.104 64.312 62.300 -0.154 0.000 1.038 82 V CB -1.218 30.535 31.823 -0.117 0.000 0.651 82 V HN 0.200 nan 8.190 nan 0.000 0.450 83 E N 0.112 120.210 120.200 -0.170 0.000 2.047 83 E HA -0.186 4.165 4.350 0.002 0.000 0.191 83 E C 2.289 178.718 176.600 -0.285 0.000 0.987 83 E CA 1.175 57.424 56.400 -0.253 0.000 0.799 83 E CB -0.220 29.387 29.700 -0.155 0.000 0.752 83 E HN 0.542 nan 8.360 nan 0.000 0.449 84 A N 0.686 123.459 122.820 -0.079 0.000 1.917 84 A HA -0.178 4.143 4.320 0.002 0.000 0.219 84 A C 2.408 179.999 177.584 0.011 0.000 1.182 84 A CA 1.588 53.670 52.037 0.076 0.000 0.633 84 A CB -0.814 18.249 19.000 0.106 0.000 0.819 84 A HN 0.240 nan 8.150 nan 0.000 0.448 85 V N 0.045 119.911 119.914 -0.080 0.000 2.332 85 V HA -0.302 3.819 4.120 0.002 0.000 0.248 85 V C 2.672 178.726 176.094 -0.067 0.000 1.055 85 V CA 2.323 64.587 62.300 -0.060 0.000 1.038 85 V CB -0.805 30.968 31.823 -0.083 0.000 0.651 85 V HN 0.545 nan 8.190 nan 0.000 0.450 86 R N -1.195 119.206 120.500 -0.165 0.000 2.081 86 R HA -0.165 4.176 4.340 0.002 0.000 0.235 86 R C 2.315 178.538 176.300 -0.128 0.000 1.131 86 R CA 2.030 58.014 56.100 -0.194 0.000 0.960 86 R CB -0.537 29.567 30.300 -0.328 0.000 0.856 86 R HN 0.574 nan 8.270 nan 0.000 0.436 87 Y N 0.319 120.585 120.300 -0.058 0.000 2.224 87 Y HA -0.196 4.355 4.550 0.002 0.000 0.289 87 Y C 2.631 178.571 175.900 0.066 0.000 1.146 87 Y CA 0.626 58.690 58.100 -0.061 0.000 1.182 87 Y CB -0.171 38.178 38.460 -0.185 0.000 0.983 87 Y HN 0.159 nan 8.280 nan 0.000 0.524 88 A N 0.041 122.980 122.820 0.199 0.000 1.929 88 A HA -0.206 4.116 4.320 0.002 0.000 0.216 88 A C 2.038 179.682 177.584 0.100 0.000 1.176 88 A CA 1.454 53.579 52.037 0.146 0.000 0.628 88 A CB -0.579 18.488 19.000 0.112 0.000 0.816 88 A HN 0.486 nan 8.150 nan 0.000 0.444 89 Q N -1.477 118.369 119.800 0.076 0.000 2.084 89 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 89 Q C 2.038 178.078 176.000 0.067 0.000 0.978 89 Q CA 1.761 57.594 55.803 0.049 0.000 0.844 89 Q CB -0.344 28.409 28.738 0.026 0.000 0.898 89 Q HN 0.950 nan 8.270 nan 0.000 0.426 90 H N 0.471 119.565 119.070 0.039 0.000 2.321 90 H HA -0.093 4.464 4.556 0.002 0.000 0.300 90 H C 1.895 177.264 175.328 0.069 0.000 1.087 90 H CA 1.865 57.946 56.048 0.056 0.000 1.319 90 H CB -0.130 29.681 29.762 0.081 0.000 1.379 90 H HN 0.248 nan 8.280 nan 0.000 0.501 91 A N 0.481 123.347 122.820 0.076 0.000 1.908 91 A HA -0.295 4.026 4.320 0.002 0.000 0.218 91 A C 2.414 179.965 177.584 -0.056 0.000 1.181 91 A CA 1.988 54.040 52.037 0.024 0.000 0.627 91 A CB -0.976 18.100 19.000 0.126 0.000 0.818 91 A HN 0.727 nan 8.150 nan 0.000 0.445 92 Q N -0.714 119.070 119.800 -0.027 0.000 2.050 92 Q HA -0.279 4.062 4.340 0.002 0.000 0.202 92 Q C 2.217 178.179 176.000 -0.064 0.000 0.980 92 Q CA 1.988 57.773 55.803 -0.029 0.000 0.840 92 Q CB -0.199 28.532 28.738 -0.011 0.000 0.898 92 Q HN 0.795 nan 8.270 nan 0.000 0.424 93 Q N -0.438 119.301 119.800 -0.101 0.000 2.124 93 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 93 Q C 1.844 177.758 176.000 -0.143 0.000 0.977 93 Q CA 1.397 57.134 55.803 -0.110 0.000 0.850 93 Q CB -0.111 28.562 28.738 -0.109 0.000 0.901 93 Q HN 0.477 nan 8.270 nan 0.000 0.429 94 A N -0.265 122.410 122.820 -0.241 0.000 2.206 94 A HA 0.261 4.582 4.320 0.002 0.000 0.211 94 A C 1.451 178.987 177.584 -0.080 0.000 1.158 94 A CA 0.871 52.793 52.037 -0.192 0.000 0.761 94 A CB -0.193 18.633 19.000 -0.291 0.000 0.801 94 A HN 0.462 nan 8.150 nan 0.000 0.473 95 G N -2.148 106.616 108.800 -0.059 0.000 2.134 95 G HA2 0.173 4.134 3.960 0.002 0.000 0.209 95 G HA3 0.173 4.134 3.960 0.002 0.000 0.209 95 G C 0.338 175.238 174.900 0.001 0.000 0.993 95 G CA 0.140 45.228 45.100 -0.020 0.000 0.669 95 G HN 1.479 nan 8.290 nan 0.000 0.519 96 A N -0.045 122.775 122.820 -0.001 0.000 2.445 96 A HA 0.541 4.862 4.320 0.002 0.000 0.242 96 A C 1.185 178.794 177.584 0.042 0.000 1.075 96 A CA 0.757 52.806 52.037 0.021 0.000 0.777 96 A CB 0.330 19.342 19.000 0.020 0.000 1.013 96 A HN 0.250 nan 8.150 nan 0.000 0.493 97 D N 0.266 120.711 120.400 0.076 0.000 2.289 97 D HA 0.309 4.950 4.640 0.002 0.000 0.207 97 D C 0.659 177.054 176.300 0.157 0.000 0.966 97 D CA 1.646 55.738 54.000 0.152 0.000 0.868 97 D CB 0.314 41.284 40.800 0.283 0.000 0.943 97 D HN 0.731 nan 8.370 nan 0.000 0.514 98 A N 0.087 122.914 122.820 0.013 0.000 2.540 98 A HA 0.508 4.829 4.320 0.002 0.000 0.291 98 A C -1.296 176.226 177.584 -0.103 0.000 1.083 98 A CA -0.676 51.305 52.037 -0.094 0.000 0.650 98 A CB 1.178 19.923 19.000 -0.425 0.000 1.292 98 A HN -0.032 nan 8.150 nan 0.000 0.435 99 V N -1.669 118.193 119.914 -0.086 0.000 2.864 99 V HA 0.897 5.018 4.120 0.002 0.000 0.314 99 V C -0.830 175.230 176.094 -0.056 0.000 1.073 99 V CA -0.856 61.427 62.300 -0.029 0.000 0.956 99 V CB 1.529 33.391 31.823 0.065 0.000 1.023 99 V HN 1.518 nan 8.190 nan 0.000 0.435 100 L N 3.728 124.939 121.223 -0.019 0.000 2.287 100 L HA 0.798 5.139 4.340 0.002 0.000 0.287 100 L C -0.614 176.346 176.870 0.149 0.000 1.022 100 L CA 0.162 54.995 54.840 -0.011 0.000 0.814 100 L CB 0.799 42.796 42.059 -0.103 0.000 1.217 100 L HN 0.951 nan 8.230 nan 0.000 0.420 101 C N 5.074 124.513 119.300 0.232 0.000 2.344 101 C HA 0.562 5.023 4.460 0.002 0.000 0.326 101 C C 0.182 175.483 174.990 0.518 0.000 1.201 101 C CA -1.025 58.231 59.018 0.397 0.000 1.410 101 C CB 0.905 28.943 27.740 0.497 0.000 2.070 101 C HN 0.689 nan 8.230 nan 0.000 0.445 102 V N 3.624 123.804 119.914 0.444 0.000 2.785 102 V HA 0.871 4.992 4.120 0.002 0.000 0.300 102 V C 0.288 176.454 176.094 0.120 0.000 1.062 102 V CA 0.261 62.741 62.300 0.300 0.000 1.029 102 V CB 1.733 33.607 31.823 0.085 0.000 1.024 102 V HN 1.073 nan 8.190 nan 0.000 0.477 103 A N 3.376 126.141 122.820 -0.092 0.000 2.556 103 A HA 0.747 5.068 4.320 0.002 0.000 0.294 103 A C 0.643 178.030 177.584 -0.329 0.000 1.091 103 A CA 0.026 51.706 52.037 -0.594 0.000 0.704 103 A CB 1.465 19.516 19.000 -1.582 0.000 1.300 103 A HN 2.296 nan 8.150 nan 0.000 0.406 104 G N -0.672 107.889 108.800 -0.398 0.000 2.179 104 G HA2 -0.195 3.766 3.960 0.002 0.000 0.260 104 G HA3 -0.195 3.766 3.960 0.002 0.000 0.260 104 G C 0.160 174.985 174.900 -0.124 0.000 0.977 104 G CA 0.870 45.829 45.100 -0.235 0.000 0.641 104 G HN 2.194 nan 8.290 nan 0.000 0.533 105 Y N -1.865 118.432 120.300 -0.005 0.000 2.497 105 Y HA 0.413 4.965 4.550 0.002 0.000 0.334 105 Y C 1.289 177.278 175.900 0.149 0.000 1.199 105 Y CA -0.677 57.453 58.100 0.050 0.000 1.425 105 Y CB 0.342 38.821 38.460 0.032 0.000 1.291 105 Y HN 0.921 nan 8.280 nan 0.000 0.562 106 Y N 2.084 122.476 120.300 0.153 0.000 2.736 106 Y HA -0.482 4.069 4.550 0.002 0.000 0.480 106 Y C 1.573 177.486 175.900 0.022 0.000 1.192 106 Y CA 2.493 60.651 58.100 0.097 0.000 2.762 106 Y CB -1.815 36.739 38.460 0.157 0.000 1.005 106 Y HN 0.801 nan 8.280 nan 0.000 0.560 107 N N 1.715 120.341 118.700 -0.123 0.000 2.381 107 N HA -0.102 4.639 4.740 0.002 0.000 0.182 107 N C 0.823 176.252 175.510 -0.134 0.000 1.025 107 N CA 1.481 54.414 53.050 -0.195 0.000 0.888 107 N CB -0.401 38.004 38.487 -0.136 0.000 0.965 107 N HN 0.606 nan 8.380 nan 0.000 0.438 108 R N 0.215 120.667 120.500 -0.080 0.000 3.152 108 R HA -0.100 4.241 4.340 0.002 0.000 0.252 108 R C -2.235 174.039 176.300 -0.044 0.000 0.930 108 R CA 0.194 56.267 56.100 -0.045 0.000 0.642 108 R CB -1.251 29.025 30.300 -0.039 0.000 1.205 108 R HN 0.402 nan 8.270 nan 0.000 0.452 109 P HA 0.106 nan 4.420 nan 0.000 0.277 109 P C -0.075 177.220 177.300 -0.008 0.000 1.271 109 P CA -0.349 62.732 63.100 -0.032 0.000 0.795 109 P CB 0.741 32.417 31.700 -0.040 0.000 1.101 110 S N -0.107 115.595 115.700 0.004 0.000 2.617 110 S HA 0.024 4.495 4.470 0.002 0.000 0.259 110 S C 1.420 176.046 174.600 0.043 0.000 1.301 110 S CA -0.428 57.784 58.200 0.020 0.000 0.984 110 S CB 0.141 63.352 63.200 0.019 0.000 0.954 110 S HN 0.386 nan 8.310 nan 0.000 0.572 111 Q N 0.473 120.305 119.800 0.053 0.000 2.096 111 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 111 Q C 2.072 178.143 176.000 0.118 0.000 0.982 111 Q CA 2.132 57.986 55.803 0.085 0.000 0.850 111 Q CB -0.747 28.030 28.738 0.065 0.000 0.901 111 Q HN 0.953 nan 8.270 nan 0.000 0.422 112 E N 0.182 120.434 120.200 0.087 0.000 2.077 112 E HA -0.115 4.236 4.350 0.002 0.000 0.193 112 E C 1.983 178.671 176.600 0.147 0.000 0.989 112 E CA 1.545 58.014 56.400 0.115 0.000 0.800 112 E CB -0.705 29.032 29.700 0.062 0.000 0.746 112 E HN 0.363 nan 8.360 nan 0.000 0.452 113 G N 0.720 109.570 108.800 0.084 0.000 2.418 113 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 113 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 113 G C 1.608 176.535 174.900 0.045 0.000 1.158 113 G CA 0.996 46.128 45.100 0.054 0.000 0.771 113 G HN 0.300 nan 8.290 nan 0.000 0.545 114 L N -1.034 120.218 121.223 0.049 0.000 2.017 114 L HA -0.102 4.239 4.340 0.002 0.000 0.208 114 L C 2.574 179.519 176.870 0.125 0.000 1.073 114 L CA 1.485 56.323 54.840 -0.002 0.000 0.745 114 L CB -0.603 41.528 42.059 0.120 0.000 0.894 114 L HN 0.294 nan 8.230 nan 0.000 0.432 115 Y N 0.795 121.184 120.300 0.150 0.000 2.128 115 Y HA -0.315 4.236 4.550 0.002 0.000 0.284 115 Y C 2.807 178.800 175.900 0.154 0.000 1.154 115 Y CA 1.698 59.916 58.100 0.196 0.000 1.149 115 Y CB -0.142 38.389 38.460 0.118 0.000 0.976 115 Y HN 0.171 nan 8.280 nan 0.000 0.505 116 Q N -0.836 119.028 119.800 0.107 0.000 2.167 116 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 116 Q C 2.174 178.145 176.000 -0.047 0.000 0.970 116 Q CA 1.976 57.783 55.803 0.007 0.000 0.855 116 Q CB -0.785 27.999 28.738 0.078 0.000 0.911 116 Q HN 0.782 nan 8.270 nan 0.000 0.438 117 H N -0.315 118.647 119.070 -0.180 0.000 2.267 117 H HA -0.150 4.407 4.556 0.002 0.000 0.297 117 H C 1.616 176.796 175.328 -0.248 0.000 1.080 117 H CA 1.855 57.739 56.048 -0.274 0.000 1.278 117 H CB -0.053 29.433 29.762 -0.460 0.000 1.365 117 H HN 0.107 nan 8.280 nan 0.000 0.489 118 F N 1.037 121.102 119.950 0.191 0.000 2.171 118 F HA -0.081 4.447 4.527 0.002 0.000 0.300 118 F C 2.668 178.445 175.800 -0.038 0.000 1.090 118 F CA 1.432 59.493 58.000 0.103 0.000 1.293 118 F CB -0.468 38.549 39.000 0.029 0.000 1.013 118 F HN 0.174 nan 8.300 nan 0.000 0.486 119 K N 0.238 120.596 120.400 -0.070 0.000 2.097 119 K HA -0.208 4.113 4.320 0.002 0.000 0.206 119 K C 2.224 178.829 176.600 0.008 0.000 1.049 119 K CA 1.258 57.458 56.287 -0.145 0.000 0.933 119 K CB -0.222 32.055 32.500 -0.372 0.000 0.717 119 K HN 0.256 nan 8.250 nan 0.000 0.442 120 M N 0.441 120.025 119.600 -0.028 0.000 2.086 120 M HA -0.173 4.308 4.480 0.002 0.000 0.261 120 M C 1.750 178.050 176.300 0.000 0.000 1.067 120 M CA 1.514 56.794 55.300 -0.033 0.000 1.116 120 M CB 0.083 32.618 32.600 -0.107 0.000 1.348 120 M HN 0.004 nan 8.290 nan 0.000 0.407 121 V N -0.054 119.873 119.914 0.022 0.000 2.295 121 V HA -0.318 3.803 4.120 0.002 0.000 0.246 121 V C 2.588 178.748 176.094 0.109 0.000 1.049 121 V CA 2.264 64.605 62.300 0.068 0.000 1.024 121 V CB -1.447 30.462 31.823 0.144 0.000 0.648 121 V HN 0.621 nan 8.190 nan 0.000 0.447 122 H N 0.714 119.819 119.070 0.058 0.000 2.319 122 H HA -0.210 4.347 4.556 0.002 0.000 0.297 122 H C 1.909 177.254 175.328 0.028 0.000 1.097 122 H CA 2.243 58.320 56.048 0.048 0.000 1.285 122 H CB -0.128 29.659 29.762 0.041 0.000 1.368 122 H HN 0.394 nan 8.280 nan 0.000 0.495 123 D N 0.124 120.611 120.400 0.145 0.000 2.312 123 D HA 0.009 4.650 4.640 0.002 0.000 0.211 123 D C 1.794 178.094 176.300 0.001 0.000 0.964 123 D CA 0.880 54.926 54.000 0.078 0.000 0.877 123 D CB -0.153 40.712 40.800 0.109 0.000 0.924 123 D HN 0.481 nan 8.370 nan 0.000 0.515 124 A N 0.285 123.101 122.820 -0.006 0.000 2.238 124 A HA 0.256 4.577 4.320 0.002 0.000 0.210 124 A C 1.073 178.643 177.584 -0.024 0.000 1.179 124 A CA -0.022 52.006 52.037 -0.014 0.000 0.827 124 A CB -0.203 18.789 19.000 -0.013 0.000 0.856 124 A HN 0.333 nan 8.150 nan 0.000 0.488 125 I N -6.058 114.484 120.570 -0.047 0.000 3.174 125 I HA 0.521 4.693 4.170 0.002 0.000 0.313 125 I C -0.920 175.149 176.117 -0.081 0.000 1.155 125 I CA -0.889 60.383 61.300 -0.046 0.000 0.977 125 I CB 1.700 39.689 38.000 -0.019 0.000 1.248 125 I HN -0.175 nan 8.210 nan 0.000 0.453 126 D N 2.142 122.510 120.400 -0.053 0.000 2.417 126 D HA 0.236 4.877 4.640 0.002 0.000 0.207 126 D C 0.684 176.962 176.300 -0.037 0.000 1.075 126 D CA 0.471 54.439 54.000 -0.053 0.000 0.851 126 D CB 1.020 41.803 40.800 -0.028 0.000 0.976 126 D HN 0.574 nan 8.370 nan 0.000 0.505 127 I N -0.720 119.838 120.570 -0.020 0.000 2.677 127 I HA 0.428 4.599 4.170 0.002 0.000 0.305 127 I C -2.530 173.594 176.117 0.011 0.000 0.988 127 I CA -2.157 59.150 61.300 0.012 0.000 1.260 127 I CB 1.004 39.020 38.000 0.028 0.000 1.410 127 I HN -0.362 nan 8.210 nan 0.000 0.523 128 P HA 0.396 nan 4.420 nan 0.000 0.274 128 P C -0.861 176.450 177.300 0.018 0.000 1.256 128 P CA -0.170 62.967 63.100 0.063 0.000 0.795 128 P CB 1.199 32.985 31.700 0.144 0.000 1.038 129 I N 0.668 121.249 120.570 0.020 0.000 2.498 129 I HA 0.379 4.550 4.170 0.002 0.000 0.290 129 I C 0.063 176.123 176.117 -0.095 0.000 1.032 129 I CA -0.888 60.406 61.300 -0.011 0.000 1.073 129 I CB 1.792 39.838 38.000 0.075 0.000 1.251 129 I HN 0.104 nan 8.210 nan 0.000 0.426 130 I N 6.258 126.734 120.570 -0.157 0.000 2.312 130 I HA 0.269 4.440 4.170 0.002 0.000 0.290 130 I C -0.064 175.970 176.117 -0.139 0.000 1.008 130 I CA -0.723 60.451 61.300 -0.210 0.000 1.226 130 I CB 1.540 39.374 38.000 -0.277 0.000 1.371 130 I HN 0.201 nan 8.210 nan 0.000 0.468 131 V N 7.166 126.970 119.914 -0.184 0.000 2.686 131 V HA 0.017 4.138 4.120 0.002 0.000 0.295 131 V C -0.361 175.739 176.094 0.010 0.000 1.055 131 V CA -0.074 62.086 62.300 -0.233 0.000 1.050 131 V CB 1.019 32.531 31.823 -0.518 0.000 0.984 131 V HN 0.533 nan 8.190 nan 0.000 0.482 132 Y N 5.047 125.340 120.300 -0.012 0.000 2.417 132 Y HA 0.404 4.955 4.550 0.002 0.000 0.336 132 Y C 0.236 176.189 175.900 0.089 0.000 0.961 132 Y CA -0.914 57.214 58.100 0.046 0.000 1.215 132 Y CB 0.873 39.383 38.460 0.083 0.000 1.120 132 Y HN 0.677 nan 8.280 nan 0.000 0.499 133 N N 7.103 126.007 118.700 0.340 0.000 2.485 133 N HA 0.238 4.979 4.740 0.002 0.000 0.243 133 N C -1.172 174.421 175.510 0.137 0.000 0.987 133 N CA -0.139 53.023 53.050 0.187 0.000 0.940 133 N CB 0.679 39.267 38.487 0.168 0.000 1.122 133 N HN 0.820 nan 8.380 nan 0.000 0.509 134 I N 5.480 126.053 120.570 0.005 0.000 2.917 134 I HA 0.356 4.527 4.170 0.002 0.000 0.292 134 I C -1.942 174.156 176.117 -0.032 0.000 1.510 134 I CA -1.995 59.277 61.300 -0.047 0.000 0.858 134 I CB 1.368 39.221 38.000 -0.246 0.000 1.862 134 I HN 0.362 nan 8.210 nan 0.000 0.615 135 P HA -0.081 nan 4.420 nan 0.000 0.216 135 P C -1.523 175.784 177.300 0.012 0.000 1.150 135 P CA 1.644 64.758 63.100 0.022 0.000 0.843 135 P CB -0.877 30.845 31.700 0.036 0.000 0.787 136 P HA -0.083 nan 4.420 nan 0.000 0.223 136 P C 1.318 178.614 177.300 -0.006 0.000 1.144 136 P CA 1.473 64.574 63.100 0.001 0.000 0.783 136 P CB -0.191 31.506 31.700 -0.005 0.000 0.771 137 R N -1.920 118.564 120.500 -0.026 0.000 2.257 137 R HA 0.325 4.666 4.340 0.002 0.000 0.195 137 R C 1.812 178.101 176.300 -0.019 0.000 0.921 137 R CA 0.725 56.799 56.100 -0.043 0.000 1.069 137 R CB -0.045 30.198 30.300 -0.095 0.000 1.115 137 R HN 0.046 nan 8.270 nan 0.000 0.571 138 A N 0.448 123.269 122.820 0.001 0.000 2.252 138 A HA 0.235 4.556 4.320 0.002 0.000 0.213 138 A C 1.377 179.015 177.584 0.090 0.000 1.188 138 A CA 0.266 52.351 52.037 0.081 0.000 0.863 138 A CB 0.361 19.409 19.000 0.080 0.000 0.893 138 A HN 0.035 nan 8.150 nan 0.000 0.495 139 V N -1.430 118.518 119.914 0.057 0.000 0.489 139 V HA -0.361 3.760 4.120 0.002 0.000 0.092 139 V C 1.412 177.533 176.094 0.046 0.000 2.367 139 V CA 1.710 64.041 62.300 0.051 0.000 3.630 139 V CB -2.589 29.269 31.823 0.058 0.000 0.914 139 V HN 1.220 nan 8.190 nan 0.000 0.957 140 V N 0.304 120.247 119.914 0.049 0.000 2.901 140 V HA 0.546 4.667 4.120 0.002 0.000 0.307 140 V C -0.046 176.082 176.094 0.056 0.000 1.084 140 V CA 0.842 63.169 62.300 0.046 0.000 1.184 140 V CB 1.196 33.040 31.823 0.036 0.000 0.941 140 V HN 0.710 nan 8.190 nan 0.000 0.493 141 D N 2.683 123.121 120.400 0.064 0.000 2.686 141 D HA 0.389 5.030 4.640 0.002 0.000 0.249 141 D C -0.409 175.948 176.300 0.095 0.000 1.260 141 D CA -0.650 53.396 54.000 0.076 0.000 0.910 141 D CB 1.437 42.275 40.800 0.062 0.000 1.323 141 D HN 0.642 nan 8.370 nan 0.000 0.561 142 I N 4.354 124.997 120.570 0.123 0.000 2.483 142 I HA 0.024 4.196 4.170 0.002 0.000 0.291 142 I C 0.959 177.144 176.117 0.112 0.000 1.112 142 I CA -0.254 61.130 61.300 0.141 0.000 1.350 142 I CB 0.076 38.176 38.000 0.166 0.000 1.419 142 I HN -0.009 nan 8.210 nan 0.000 0.523 143 K N 7.971 128.427 120.400 0.094 0.000 2.219 143 K HA 0.191 4.513 4.320 0.002 0.000 0.258 143 K C -1.496 175.146 176.600 0.070 0.000 1.008 143 K CA -1.982 54.349 56.287 0.073 0.000 0.928 143 K CB 0.185 32.718 32.500 0.055 0.000 0.983 143 K HN 0.119 nan 8.250 nan 0.000 0.484 144 P HA -0.175 nan 4.420 nan 0.000 0.216 144 P C 0.559 177.875 177.300 0.027 0.000 1.153 144 P CA 1.496 64.626 63.100 0.050 0.000 0.858 144 P CB 0.325 32.048 31.700 0.038 0.000 0.789 145 E N -1.374 118.838 120.200 0.019 0.000 2.150 145 E HA -0.106 4.245 4.350 0.002 0.000 0.193 145 E C 1.935 178.538 176.600 0.005 0.000 0.985 145 E CA 1.464 57.865 56.400 0.002 0.000 0.814 145 E CB -1.333 28.365 29.700 -0.005 0.000 0.752 145 E HN 0.256 nan 8.360 nan 0.000 0.466 146 T N 0.486 115.062 114.554 0.035 0.000 2.777 146 T HA -0.134 4.217 4.350 0.002 0.000 0.266 146 T C 1.774 176.529 174.700 0.092 0.000 1.040 146 T CA 1.228 63.372 62.100 0.073 0.000 1.141 146 T CB -0.200 68.739 68.868 0.118 0.000 0.868 146 T HN 0.050 nan 8.240 nan 0.000 0.444 147 M N 1.906 121.545 119.600 0.066 0.000 2.108 147 M HA 0.040 4.521 4.480 0.002 0.000 0.261 147 M C 2.316 178.586 176.300 -0.050 0.000 1.066 147 M CA 1.350 56.670 55.300 0.033 0.000 1.107 147 M CB -0.733 31.898 32.600 0.051 0.000 1.356 147 M HN 0.246 nan 8.290 nan 0.000 0.406 148 A N -0.634 122.155 122.820 -0.053 0.000 1.930 148 A HA -0.180 4.141 4.320 0.002 0.000 0.217 148 A C 2.316 179.872 177.584 -0.047 0.000 1.175 148 A CA 1.865 53.849 52.037 -0.088 0.000 0.627 148 A CB -0.708 18.255 19.000 -0.061 0.000 0.815 148 A HN 0.564 nan 8.150 nan 0.000 0.443 149 R N -0.428 120.066 120.500 -0.009 0.000 2.081 149 R HA -0.053 4.289 4.340 0.002 0.000 0.235 149 R C 1.987 178.384 176.300 0.162 0.000 1.131 149 R CA 1.447 57.552 56.100 0.008 0.000 0.960 149 R CB -0.397 29.835 30.300 -0.112 0.000 0.856 149 R HN 0.530 nan 8.270 nan 0.000 0.436 150 L N 0.075 121.421 121.223 0.206 0.000 2.042 150 L HA -0.152 4.189 4.340 0.002 0.000 0.210 150 L C 2.590 179.510 176.870 0.083 0.000 1.076 150 L CA 1.381 56.328 54.840 0.178 0.000 0.749 150 L CB -0.513 41.611 42.059 0.107 0.000 0.893 150 L HN 0.300 nan 8.230 nan 0.000 0.432 151 A N -0.199 122.623 122.820 0.002 0.000 2.125 151 A HA -0.071 4.251 4.320 0.002 0.000 0.219 151 A C 2.416 180.006 177.584 0.009 0.000 1.156 151 A CA 1.396 53.408 52.037 -0.042 0.000 0.671 151 A CB -0.547 18.230 19.000 -0.372 0.000 0.794 151 A HN 0.410 nan 8.150 nan 0.000 0.459 152 A N -0.601 122.229 122.820 0.017 0.000 2.119 152 A HA 0.297 4.618 4.320 0.002 0.000 0.217 152 A C 0.960 178.566 177.584 0.036 0.000 1.153 152 A CA 0.123 52.176 52.037 0.027 0.000 0.692 152 A CB -0.358 18.657 19.000 0.024 0.000 0.799 152 A HN 0.448 nan 8.150 nan 0.000 0.458 153 L N 0.542 121.772 121.223 0.011 0.000 2.380 153 L HA 0.161 4.502 4.340 0.002 0.000 0.273 153 L C -1.110 175.803 176.870 0.072 0.000 1.138 153 L CA -1.702 53.087 54.840 -0.085 0.000 0.832 153 L CB 0.768 42.563 42.059 -0.440 0.000 1.124 153 L HN 0.106 nan 8.230 nan 0.000 0.454 154 P HA -0.128 nan 4.420 nan 0.000 0.220 154 P C 0.807 178.260 177.300 0.254 0.000 1.148 154 P CA 1.364 64.593 63.100 0.215 0.000 0.803 154 P CB 0.209 32.027 31.700 0.196 0.000 0.782 155 R N -0.951 119.819 120.500 0.450 0.000 2.509 155 R HA 0.327 4.668 4.340 0.002 0.000 0.300 155 R C 0.534 176.998 176.300 0.272 0.000 0.985 155 R CA -0.269 55.988 56.100 0.262 0.000 1.092 155 R CB 0.263 30.575 30.300 0.021 0.000 1.237 155 R HN 0.213 nan 8.270 nan 0.000 0.546 156 I N 2.256 122.988 120.570 0.271 0.000 2.322 156 I HA 0.026 4.197 4.170 0.002 0.000 0.292 156 I C 1.269 177.490 176.117 0.173 0.000 1.060 156 I CA -0.088 61.315 61.300 0.172 0.000 1.309 156 I CB 1.446 39.528 38.000 0.135 0.000 1.415 156 I HN -0.045 nan 8.210 nan 0.000 0.492 157 V N 2.546 122.449 119.914 -0.018 0.000 3.477 157 V HA 0.667 4.788 4.120 0.002 0.000 0.297 157 V C 0.537 176.175 176.094 -0.759 0.000 1.433 157 V CA 0.357 62.571 62.300 -0.143 0.000 1.052 157 V CB 0.174 32.007 31.823 0.018 0.000 0.895 157 V HN 0.788 nan 8.190 nan 0.000 0.438 158 G N -0.893 107.263 108.800 -1.074 0.000 2.488 158 G HA2 0.534 4.495 3.960 0.002 0.000 0.301 158 G HA3 0.534 4.495 3.960 0.002 0.000 0.301 158 G C -1.973 172.443 174.900 -0.806 0.000 1.339 158 G CA 0.095 44.310 45.100 -1.474 0.000 0.803 158 G HN 0.883 nan 8.290 nan 0.000 0.482 159 V N -0.363 119.271 119.914 -0.466 0.000 2.808 159 V HA 0.784 4.905 4.120 0.002 0.000 0.308 159 V C -0.888 175.182 176.094 -0.040 0.000 1.099 159 V CA -0.971 61.272 62.300 -0.095 0.000 0.920 159 V CB 1.887 33.811 31.823 0.167 0.000 1.014 159 V HN 0.849 nan 8.190 nan 0.000 0.425 160 K N 4.459 124.830 120.400 -0.048 0.000 2.268 160 K HA 0.318 4.639 4.320 0.002 0.000 0.276 160 K C -0.790 175.834 176.600 0.041 0.000 1.080 160 K CA -0.436 55.796 56.287 -0.092 0.000 0.910 160 K CB 0.533 32.842 32.500 -0.318 0.000 1.163 160 K HN 0.770 nan 8.250 nan 0.000 0.465 161 D N 4.056 124.452 120.400 -0.005 0.000 2.411 161 D HA 0.175 4.816 4.640 0.002 0.000 0.225 161 D C -0.356 175.936 176.300 -0.013 0.000 1.156 161 D CA -0.244 53.791 54.000 0.058 0.000 0.874 161 D CB 1.182 42.073 40.800 0.152 0.000 1.034 161 D HN 0.563 nan 8.370 nan 0.000 0.502 162 A N 3.064 125.938 122.820 0.090 0.000 2.630 162 A HA 0.125 4.446 4.320 0.002 0.000 0.290 162 A C 1.617 179.231 177.584 0.051 0.000 1.267 162 A CA 0.027 52.104 52.037 0.066 0.000 0.950 162 A CB -0.372 18.732 19.000 0.172 0.000 1.144 162 A HN 0.544 nan 8.150 nan 0.000 0.527 163 T N -3.010 111.581 114.554 0.063 0.000 2.915 163 T HA -0.107 4.244 4.350 0.002 0.000 0.269 163 T C 1.411 176.133 174.700 0.037 0.000 1.071 163 T CA 2.058 64.192 62.100 0.058 0.000 1.132 163 T CB -0.916 68.000 68.868 0.080 0.000 0.878 163 T HN 1.675 nan 8.240 nan 0.000 0.479 164 T N -1.276 113.296 114.554 0.030 0.000 6.387 164 T HA -0.259 4.092 4.350 0.002 0.000 0.290 164 T C -0.307 174.418 174.700 0.042 0.000 1.901 164 T CA 1.136 63.249 62.100 0.021 0.000 3.035 164 T CB -2.768 66.097 68.868 -0.005 0.000 1.917 164 T HN 0.657 nan 8.240 nan 0.000 1.121 165 D N 0.702 121.139 120.400 0.060 0.000 2.443 165 D HA 0.368 5.009 4.640 0.002 0.000 0.221 165 D C 1.241 177.589 176.300 0.080 0.000 1.097 165 D CA -1.017 53.018 54.000 0.058 0.000 0.865 165 D CB 0.401 41.233 40.800 0.054 0.000 1.034 165 D HN 0.234 nan 8.370 nan 0.000 0.511 166 L N 2.956 124.220 121.223 0.067 0.000 2.551 166 L HA 0.042 4.383 4.340 0.002 0.000 0.228 166 L C 1.924 178.808 176.870 0.023 0.000 1.153 166 L CA 0.621 55.505 54.840 0.073 0.000 0.851 166 L CB -0.974 41.118 42.059 0.055 0.000 0.959 166 L HN 0.468 nan 8.230 nan 0.000 0.451 167 A N -0.272 122.558 122.820 0.017 0.000 2.119 167 A HA -0.162 4.159 4.320 0.002 0.000 0.216 167 A C 2.333 179.916 177.584 -0.001 0.000 1.152 167 A CA 0.704 52.737 52.037 -0.006 0.000 0.708 167 A CB -0.253 18.746 19.000 -0.002 0.000 0.805 167 A HN 0.271 nan 8.150 nan 0.000 0.460 168 R N 0.556 121.079 120.500 0.039 0.000 2.081 168 R HA -0.026 4.315 4.340 0.002 0.000 0.235 168 R C 1.767 178.090 176.300 0.038 0.000 1.131 168 R CA 1.812 57.949 56.100 0.061 0.000 0.960 168 R CB -0.832 29.536 30.300 0.113 0.000 0.856 168 R HN 0.527 nan 8.270 nan 0.000 0.436 169 I N -0.003 120.567 120.570 0.000 0.000 2.264 169 I HA -0.297 3.874 4.170 0.002 0.000 0.248 169 I C 1.435 177.392 176.117 -0.266 0.000 1.111 169 I CA 1.671 62.859 61.300 -0.186 0.000 1.382 169 I CB -0.121 37.612 38.000 -0.445 0.000 1.060 169 I HN 0.200 nan 8.210 nan 0.000 0.418 170 S N 0.820 116.413 115.700 -0.178 0.000 2.368 170 S HA -0.132 4.339 4.470 0.002 0.000 0.225 170 S C 1.950 176.492 174.600 -0.096 0.000 1.030 170 S CA 0.967 59.077 58.200 -0.150 0.000 0.999 170 S CB -0.238 62.898 63.200 -0.107 0.000 0.844 170 S HN 0.423 nan 8.310 nan 0.000 0.459 171 R N 1.412 121.881 120.500 -0.051 0.000 2.096 171 R HA 0.013 4.354 4.340 0.002 0.000 0.235 171 R C 2.058 178.357 176.300 -0.003 0.000 1.127 171 R CA 1.118 57.207 56.100 -0.019 0.000 0.968 171 R CB -0.742 29.560 30.300 0.004 0.000 0.861 171 R HN 0.587 nan 8.270 nan 0.000 0.440 172 E N 0.221 120.432 120.200 0.018 0.000 2.072 172 E HA -0.081 4.270 4.350 0.002 0.000 0.190 172 E C 2.140 178.783 176.600 0.071 0.000 0.982 172 E CA 0.702 57.155 56.400 0.087 0.000 0.803 172 E CB -0.083 29.780 29.700 0.272 0.000 0.755 172 E HN 0.252 nan 8.360 nan 0.000 0.453 173 R N 0.259 120.731 120.500 -0.047 0.000 2.120 173 R HA -0.069 4.272 4.340 0.002 0.000 0.234 173 R C 2.249 178.538 176.300 -0.018 0.000 1.123 173 R CA 1.210 57.280 56.100 -0.049 0.000 0.975 173 R CB -0.191 29.971 30.300 -0.229 0.000 0.866 173 R HN 0.210 nan 8.270 nan 0.000 0.446 174 M N 0.018 119.598 119.600 -0.033 0.000 2.358 174 M HA -0.129 4.352 4.480 0.002 0.000 0.264 174 M C 1.523 177.814 176.300 -0.014 0.000 1.064 174 M CA 1.435 56.721 55.300 -0.025 0.000 1.093 174 M CB 0.138 32.721 32.600 -0.028 0.000 1.401 174 M HN 0.146 nan 8.290 nan 0.000 0.440 175 L N -1.252 119.964 121.223 -0.011 0.000 2.701 175 L HA 0.319 4.660 4.340 0.002 0.000 0.238 175 L C 0.311 177.159 176.870 -0.037 0.000 1.106 175 L CA -0.229 54.598 54.840 -0.021 0.000 0.898 175 L CB 0.561 42.607 42.059 -0.021 0.000 1.188 175 L HN 0.115 nan 8.230 nan 0.000 0.508 176 I N 0.761 121.311 120.570 -0.034 0.000 2.339 176 I HA 0.179 4.350 4.170 0.002 0.000 0.290 176 I C 0.129 176.233 176.117 -0.021 0.000 0.994 176 I CA -0.108 61.142 61.300 -0.083 0.000 1.191 176 I CB 1.287 39.164 38.000 -0.205 0.000 1.343 176 I HN 0.084 nan 8.210 nan 0.000 0.458 177 N N 6.307 124.992 118.700 -0.024 0.000 2.282 177 N HA 0.109 4.850 4.740 0.002 0.000 0.240 177 N C -0.506 175.019 175.510 0.024 0.000 1.182 177 N CA -0.103 52.952 53.050 0.008 0.000 0.874 177 N CB 0.692 39.181 38.487 0.003 0.000 1.126 177 N HN 0.638 nan 8.380 nan 0.000 0.516 178 K N 0.070 120.488 120.400 0.030 0.000 2.395 178 K HA 0.653 4.974 4.320 0.002 0.000 0.247 178 K C -3.026 173.645 176.600 0.119 0.000 0.973 178 K CA -1.664 54.662 56.287 0.066 0.000 0.828 178 K CB 1.326 33.867 32.500 0.068 0.000 1.272 178 K HN -0.319 nan 8.250 nan 0.000 0.439 179 P HA 0.023 nan 4.420 nan 0.000 0.264 179 P C -1.543 175.896 177.300 0.231 0.000 1.183 179 P CA 0.175 63.369 63.100 0.157 0.000 0.763 179 P CB 0.111 31.871 31.700 0.100 0.000 0.807 180 F N 1.215 121.148 119.950 -0.028 0.000 2.588 180 F HA 0.268 4.796 4.527 0.002 0.000 0.314 180 F C -0.310 175.354 175.800 -0.226 0.000 1.134 180 F CA -0.584 57.287 58.000 -0.215 0.000 0.961 180 F CB 1.598 40.314 39.000 -0.474 0.000 1.239 180 F HN 0.036 nan 8.300 nan 0.000 0.448 181 S N 5.957 121.364 115.700 -0.489 0.000 3.072 181 S HA 0.288 4.759 4.470 0.002 0.000 0.306 181 S C -0.538 173.900 174.600 -0.272 0.000 1.207 181 S CA -0.236 57.827 58.200 -0.229 0.000 1.008 181 S CB -0.907 62.234 63.200 -0.097 0.000 1.390 181 S HN 0.361 nan 8.310 nan 0.000 0.523 182 F N 3.144 123.161 119.950 0.111 0.000 2.471 182 F HA 0.296 4.824 4.527 0.002 0.000 0.365 182 F C 0.387 176.407 175.800 0.366 0.000 1.095 182 F CA -0.325 57.835 58.000 0.267 0.000 1.174 182 F CB 0.182 39.340 39.000 0.263 0.000 1.105 182 F HN 0.253 nan 8.300 nan 0.000 0.535 183 L N 2.980 124.436 121.223 0.388 0.000 2.362 183 L HA 0.357 4.698 4.340 0.002 0.000 0.275 183 L C 0.180 176.910 176.870 -0.234 0.000 0.998 183 L CA -0.841 54.095 54.840 0.161 0.000 0.820 183 L CB 1.976 44.048 42.059 0.022 0.000 1.270 183 L HN 0.471 nan 8.230 nan 0.000 0.415 184 S N 1.214 116.632 115.700 -0.470 0.000 2.562 184 S HA 0.252 4.723 4.470 0.002 0.000 0.281 184 S C 0.932 175.336 174.600 -0.327 0.000 1.333 184 S CA 0.048 57.798 58.200 -0.751 0.000 1.052 184 S CB 0.868 63.819 63.200 -0.413 0.000 0.884 184 S HN 0.813 nan 8.310 nan 0.000 0.506 185 G N 2.596 111.229 108.800 -0.278 0.000 3.605 185 G HA2 0.277 4.238 3.960 0.002 0.000 0.277 185 G HA3 0.277 4.238 3.960 0.002 0.000 0.277 185 G C -0.559 174.275 174.900 -0.110 0.000 1.093 185 G CA -0.319 44.700 45.100 -0.135 0.000 0.821 185 G HN 0.703 nan 8.290 nan 0.000 0.532 186 D N -0.776 119.540 120.400 -0.140 0.000 2.616 186 D HA 0.219 4.860 4.640 0.002 0.000 0.238 186 D C 0.509 176.736 176.300 -0.123 0.000 1.354 186 D CA -0.530 53.379 54.000 -0.152 0.000 0.970 186 D CB 1.328 42.050 40.800 -0.130 0.000 1.369 186 D HN -0.164 nan 8.370 nan 0.000 0.585 187 D N 2.672 122.972 120.400 -0.167 0.000 2.123 187 D HA -0.165 4.477 4.640 0.002 0.000 0.196 187 D C 1.671 177.820 176.300 -0.251 0.000 0.992 187 D CA 0.902 54.779 54.000 -0.204 0.000 0.833 187 D CB 0.143 40.697 40.800 -0.411 0.000 0.954 187 D HN 0.421 nan 8.370 nan 0.000 0.455 188 M N 0.583 120.065 119.600 -0.197 0.000 2.279 188 M HA -0.108 4.373 4.480 0.002 0.000 0.264 188 M C 1.507 177.887 176.300 0.132 0.000 1.062 188 M CA 1.299 56.634 55.300 0.059 0.000 1.099 188 M CB -0.243 32.397 32.600 0.068 0.000 1.394 188 M HN -0.004 nan 8.290 nan 0.000 0.426 189 T N -3.675 110.904 114.554 0.041 0.000 3.174 189 T HA 0.551 4.903 4.350 0.002 0.000 0.269 189 T C 1.510 176.258 174.700 0.081 0.000 1.017 189 T CA 0.179 62.307 62.100 0.048 0.000 0.899 189 T CB -0.420 68.475 68.868 0.046 0.000 1.077 189 T HN 0.222 nan 8.240 nan 0.000 0.552 190 A N 1.913 124.785 122.820 0.086 0.000 1.908 190 A HA 0.056 4.377 4.320 0.002 0.000 0.218 190 A C 2.129 179.806 177.584 0.155 0.000 1.181 190 A CA 1.288 53.402 52.037 0.128 0.000 0.627 190 A CB -0.744 18.339 19.000 0.138 0.000 0.818 190 A HN 0.604 nan 8.150 nan 0.000 0.445 191 I N -0.588 120.035 120.570 0.088 0.000 2.202 191 I HA -0.258 3.913 4.170 0.002 0.000 0.242 191 I C 2.994 179.215 176.117 0.173 0.000 1.091 191 I CA 0.952 62.331 61.300 0.131 0.000 1.368 191 I CB -0.319 37.698 38.000 0.029 0.000 1.058 191 I HN 0.376 nan 8.210 nan 0.000 0.410 192 A N 0.095 122.963 122.820 0.079 0.000 1.908 192 A HA -0.311 4.010 4.320 0.002 0.000 0.218 192 A C 2.272 179.909 177.584 0.089 0.000 1.181 192 A CA 1.765 53.832 52.037 0.050 0.000 0.627 192 A CB -1.094 17.926 19.000 0.033 0.000 0.818 192 A HN 0.522 nan 8.150 nan 0.000 0.445 193 Y N 1.146 121.467 120.300 0.035 0.000 2.163 193 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 193 Y C 2.199 178.140 175.900 0.069 0.000 1.136 193 Y CA 2.185 60.311 58.100 0.043 0.000 1.147 193 Y CB -0.207 38.290 38.460 0.061 0.000 0.987 193 Y HN 0.344 nan 8.280 nan 0.000 0.509 194 N N 0.237 119.078 118.700 0.236 0.000 2.244 194 N HA -0.118 4.623 4.740 0.002 0.000 0.183 194 N C 1.832 177.463 175.510 0.200 0.000 1.016 194 N CA 1.250 54.430 53.050 0.216 0.000 0.866 194 N CB -0.691 37.962 38.487 0.278 0.000 0.980 194 N HN 0.479 nan 8.380 nan 0.000 0.430 195 A N -0.169 122.735 122.820 0.140 0.000 2.070 195 A HA -0.001 4.320 4.320 0.002 0.000 0.220 195 A C 1.944 179.407 177.584 -0.202 0.000 1.159 195 A CA 1.216 53.115 52.037 -0.230 0.000 0.656 195 A CB -0.234 18.495 19.000 -0.451 0.000 0.800 195 A HN 0.214 nan 8.150 nan 0.000 0.453 196 S N -1.844 113.746 115.700 -0.182 0.000 2.577 196 S HA 0.413 4.884 4.470 0.002 0.000 0.219 196 S C 1.191 175.611 174.600 -0.300 0.000 0.962 196 S CA 0.624 58.681 58.200 -0.238 0.000 0.921 196 S CB 0.393 63.438 63.200 -0.258 0.000 0.789 196 S HN 1.436 nan 8.310 nan 0.000 0.497 197 G N 0.982 109.641 108.800 -0.235 0.000 2.205 197 G HA2 -0.103 3.858 3.960 0.002 0.000 0.180 197 G HA3 -0.103 3.858 3.960 0.002 0.000 0.180 197 G C 0.339 175.140 174.900 -0.164 0.000 1.004 197 G CA -0.480 44.494 45.100 -0.209 0.000 0.670 197 G HN 0.735 nan 8.290 nan 0.000 0.496 198 G N -0.507 108.149 108.800 -0.240 0.000 2.636 198 G HA2 0.460 4.421 3.960 0.002 0.000 0.246 198 G HA3 0.460 4.421 3.960 0.002 0.000 0.246 198 G C 0.590 175.615 174.900 0.209 0.000 1.216 198 G CA 0.271 45.384 45.100 0.021 0.000 0.854 198 G HN 0.263 nan 8.290 nan 0.000 0.572 199 Q N -0.117 119.861 119.800 0.297 0.000 2.164 199 Q HA 0.301 4.642 4.340 0.002 0.000 0.226 199 Q C 0.751 176.871 176.000 0.201 0.000 0.813 199 Q CA 0.501 56.433 55.803 0.214 0.000 0.978 199 Q CB 1.700 30.555 28.738 0.196 0.000 1.149 199 Q HN 0.846 nan 8.270 nan 0.000 0.489 200 G N 0.235 109.183 108.800 0.247 0.000 2.327 200 G HA2 0.220 4.181 3.960 0.002 0.000 0.291 200 G HA3 0.220 4.181 3.960 0.002 0.000 0.291 200 G C -2.053 172.966 174.900 0.198 0.000 1.290 200 G CA -0.287 44.941 45.100 0.212 0.000 0.857 200 G HN 0.061 nan 8.290 nan 0.000 0.520 201 C N 0.060 119.465 119.300 0.173 0.000 2.701 201 C HA 0.704 5.165 4.460 0.002 0.000 0.336 201 C C -0.391 174.629 174.990 0.050 0.000 1.123 201 C CA -0.689 58.394 59.018 0.108 0.000 1.326 201 C CB 0.153 28.026 27.740 0.223 0.000 1.833 201 C HN 0.702 nan 8.230 nan 0.000 0.473 202 I N 5.194 125.735 120.570 -0.048 0.000 2.294 202 I HA 0.271 4.442 4.170 0.002 0.000 0.295 202 I C 0.523 176.577 176.117 -0.104 0.000 1.098 202 I CA 0.668 61.910 61.300 -0.097 0.000 1.277 202 I CB 0.822 38.715 38.000 -0.177 0.000 1.434 202 I HN 0.698 nan 8.210 nan 0.000 0.498 203 S N 4.761 120.381 115.700 -0.132 0.000 2.472 203 S HA 0.404 4.875 4.470 0.002 0.000 0.303 203 S C 0.772 175.274 174.600 -0.165 0.000 1.099 203 S CA -0.736 57.337 58.200 -0.213 0.000 1.077 203 S CB 1.839 64.685 63.200 -0.590 0.000 1.031 203 S HN 0.355 nan 8.310 nan 0.000 0.487 204 V N 4.560 124.443 119.914 -0.051 0.000 2.379 204 V HA -0.026 4.095 4.120 0.002 0.000 0.243 204 V C 2.450 178.513 176.094 -0.051 0.000 1.035 204 V CA 1.820 64.120 62.300 -0.001 0.000 1.035 204 V CB -0.808 31.108 31.823 0.155 0.000 0.673 204 V HN 0.889 nan 8.190 nan 0.000 0.457 205 S N 0.736 116.424 115.700 -0.021 0.000 2.419 205 S HA -0.140 4.331 4.470 0.002 0.000 0.233 205 S C 2.130 176.689 174.600 -0.067 0.000 1.016 205 S CA 1.273 59.501 58.200 0.047 0.000 0.974 205 S CB -0.429 62.978 63.200 0.345 0.000 0.786 205 S HN 0.627 nan 8.310 nan 0.000 0.492 206 A N 1.793 124.408 122.820 -0.341 0.000 2.125 206 A HA -0.114 4.207 4.320 0.002 0.000 0.219 206 A C 1.768 179.329 177.584 -0.039 0.000 1.156 206 A CA 1.365 53.245 52.037 -0.260 0.000 0.671 206 A CB -0.702 18.023 19.000 -0.458 0.000 0.794 206 A HN 0.550 nan 8.150 nan 0.000 0.459 207 N N -0.266 118.421 118.700 -0.022 0.000 2.149 207 N HA -0.130 4.611 4.740 0.002 0.000 0.188 207 N C 1.253 176.872 175.510 0.182 0.000 1.019 207 N CA 1.749 54.836 53.050 0.062 0.000 0.857 207 N CB -0.059 38.425 38.487 -0.004 0.000 0.997 207 N HN 0.435 nan 8.380 nan 0.000 0.426 208 I N -1.075 119.587 120.570 0.153 0.000 3.172 208 I HA 0.201 4.372 4.170 0.002 0.000 0.278 208 I C 0.587 176.922 176.117 0.365 0.000 1.174 208 I CA 0.404 61.830 61.300 0.210 0.000 1.445 208 I CB -0.705 37.359 38.000 0.106 0.000 1.175 208 I HN -0.071 nan 8.210 nan 0.000 0.447 209 A N 2.577 125.546 122.820 0.248 0.000 3.248 209 A HA 0.466 4.787 4.320 0.002 0.000 0.315 209 A C -1.581 176.083 177.584 0.133 0.000 0.974 209 A CA -0.884 51.271 52.037 0.197 0.000 0.939 209 A CB -0.216 18.861 19.000 0.130 0.000 1.061 209 A HN 0.034 nan 8.150 nan 0.000 0.481 210 P HA -0.158 nan 4.420 nan 0.000 0.218 210 P C 1.581 178.877 177.300 -0.007 0.000 1.149 210 P CA 1.810 64.921 63.100 0.018 0.000 0.817 210 P CB 0.281 31.947 31.700 -0.058 0.000 0.785 211 A N 0.312 123.111 122.820 -0.035 0.000 1.855 211 A HA -0.112 4.209 4.320 0.002 0.000 0.215 211 A C 2.454 180.025 177.584 -0.022 0.000 1.191 211 A CA 1.295 53.309 52.037 -0.039 0.000 0.613 211 A CB -1.588 17.381 19.000 -0.051 0.000 0.829 211 A HN 0.100 nan 8.150 nan 0.000 0.442 212 L N -2.356 118.853 121.223 -0.023 0.000 2.046 212 L HA -0.193 4.148 4.340 0.002 0.000 0.208 212 L C 2.594 179.477 176.870 0.022 0.000 1.077 212 L CA 1.716 56.546 54.840 -0.017 0.000 0.747 212 L CB -0.547 41.488 42.059 -0.039 0.000 0.896 212 L HN 0.568 nan 8.230 nan 0.000 0.432 213 Y N 0.542 120.828 120.300 -0.024 0.000 2.181 213 Y HA -0.218 4.334 4.550 0.002 0.000 0.288 213 Y C 2.372 178.245 175.900 -0.045 0.000 1.146 213 Y CA 1.643 59.744 58.100 0.001 0.000 1.164 213 Y CB -0.464 38.010 38.460 0.024 0.000 0.982 213 Y HN 0.116 nan 8.280 nan 0.000 0.515 214 G N -0.765 108.057 108.800 0.037 0.000 2.418 214 G HA2 -0.325 3.636 3.960 0.002 0.000 0.217 214 G HA3 -0.325 3.636 3.960 0.002 0.000 0.217 214 G C 1.517 176.434 174.900 0.029 0.000 1.158 214 G CA 0.892 45.917 45.100 -0.124 0.000 0.771 214 G HN 0.456 nan 8.290 nan 0.000 0.545 215 Q N -0.656 119.145 119.800 0.002 0.000 2.096 215 Q HA -0.106 4.235 4.340 0.002 0.000 0.204 215 Q C 2.451 178.423 176.000 -0.045 0.000 0.982 215 Q CA 1.485 57.284 55.803 -0.007 0.000 0.850 215 Q CB -0.201 28.523 28.738 -0.024 0.000 0.901 215 Q HN 0.567 nan 8.270 nan 0.000 0.422 216 M N -0.177 119.364 119.600 -0.098 0.000 2.086 216 M HA -0.240 4.241 4.480 0.002 0.000 0.261 216 M C 2.022 178.227 176.300 -0.159 0.000 1.067 216 M CA 1.514 56.721 55.300 -0.154 0.000 1.116 216 M CB -0.003 32.449 32.600 -0.247 0.000 1.348 216 M HN 0.176 nan 8.290 nan 0.000 0.407 217 Q N -0.417 119.303 119.800 -0.133 0.000 2.050 217 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 217 Q C 1.987 177.983 176.000 -0.005 0.000 0.980 217 Q CA 2.315 58.097 55.803 -0.034 0.000 0.840 217 Q CB -0.937 27.865 28.738 0.106 0.000 0.898 217 Q HN 0.556 nan 8.270 nan 0.000 0.424 218 T N 1.484 116.071 114.554 0.056 0.000 2.720 218 T HA -0.153 4.199 4.350 0.002 0.000 0.268 218 T C 1.852 176.503 174.700 -0.080 0.000 1.037 218 T CA 1.483 63.586 62.100 0.004 0.000 1.144 218 T CB -0.290 68.600 68.868 0.036 0.000 0.864 218 T HN 0.435 nan 8.240 nan 0.000 0.444 219 A N 1.760 124.512 122.820 -0.113 0.000 1.908 219 A HA -0.175 4.146 4.320 0.002 0.000 0.218 219 A C 2.654 180.033 177.584 -0.342 0.000 1.181 219 A CA 2.515 54.443 52.037 -0.181 0.000 0.627 219 A CB -1.400 17.500 19.000 -0.167 0.000 0.818 219 A HN 0.655 nan 8.150 nan 0.000 0.445 220 T N -1.435 112.853 114.554 -0.443 0.000 2.788 220 T HA -0.078 4.273 4.350 0.002 0.000 0.268 220 T C 1.778 176.245 174.700 -0.388 0.000 1.044 220 T CA 1.514 63.142 62.100 -0.786 0.000 1.139 220 T CB -0.593 67.939 68.868 -0.560 0.000 0.867 220 T HN 0.308 nan 8.240 nan 0.000 0.454 221 L N 0.358 121.479 121.223 -0.170 0.000 2.217 221 L HA 0.042 4.383 4.340 0.002 0.000 0.211 221 L C 2.772 179.612 176.870 -0.050 0.000 1.107 221 L CA 1.145 55.949 54.840 -0.059 0.000 0.783 221 L CB -0.493 41.547 42.059 -0.033 0.000 0.919 221 L HN 0.353 nan 8.230 nan 0.000 0.442 222 Q N -0.523 119.225 119.800 -0.085 0.000 2.360 222 Q HA 0.140 4.481 4.340 0.002 0.000 0.202 222 Q C 1.335 177.315 176.000 -0.032 0.000 0.915 222 Q CA 0.487 56.260 55.803 -0.051 0.000 0.943 222 Q CB 0.741 29.448 28.738 -0.053 0.000 1.064 222 Q HN 0.537 nan 8.270 nan 0.000 0.511 223 G N 1.629 110.398 108.800 -0.051 0.000 2.176 223 G HA2 -0.242 3.719 3.960 0.002 0.000 0.253 223 G HA3 -0.242 3.719 3.960 0.002 0.000 0.253 223 G C -0.049 174.899 174.900 0.081 0.000 0.979 223 G CA 0.221 45.372 45.100 0.086 0.000 0.641 223 G HN 0.366 nan 8.290 nan 0.000 0.530 224 D N 0.057 120.405 120.400 -0.086 0.000 2.619 224 D HA 0.449 5.090 4.640 0.002 0.000 0.224 224 D C 1.204 177.437 176.300 -0.113 0.000 1.133 224 D CA -0.822 53.149 54.000 -0.049 0.000 1.017 224 D CB -0.676 40.089 40.800 -0.059 0.000 1.077 224 D HN 0.196 nan 8.370 nan 0.000 0.503 225 F N 0.797 120.743 119.950 -0.007 0.000 2.407 225 F HA 0.037 4.565 4.527 0.002 0.000 0.299 225 F C 2.492 178.288 175.800 -0.008 0.000 1.097 225 F CA 0.390 58.384 58.000 -0.010 0.000 1.422 225 F CB 0.053 39.043 39.000 -0.016 0.000 1.067 225 F HN 0.247 nan 8.300 nan 0.000 0.539 226 R N 0.624 121.205 120.500 0.135 0.000 2.073 226 R HA -0.215 4.126 4.340 0.002 0.000 0.234 226 R C 2.211 178.536 176.300 0.040 0.000 1.134 226 R CA 1.911 58.058 56.100 0.078 0.000 0.952 226 R CB -0.276 30.057 30.300 0.056 0.000 0.850 226 R HN 0.176 nan 8.270 nan 0.000 0.433 227 E N 0.441 120.646 120.200 0.008 0.000 2.077 227 E HA -0.135 4.217 4.350 0.002 0.000 0.193 227 E C 1.687 178.271 176.600 -0.027 0.000 0.989 227 E CA 1.726 58.117 56.400 -0.016 0.000 0.800 227 E CB -0.246 29.433 29.700 -0.035 0.000 0.746 227 E HN 0.439 nan 8.360 nan 0.000 0.452 228 A N 0.450 123.232 122.820 -0.064 0.000 1.908 228 A HA -0.157 4.164 4.320 0.002 0.000 0.218 228 A C 2.228 179.825 177.584 0.022 0.000 1.181 228 A CA 1.631 53.621 52.037 -0.077 0.000 0.627 228 A CB -0.862 18.015 19.000 -0.205 0.000 0.818 228 A HN 0.396 nan 8.150 nan 0.000 0.445 229 L N -0.259 121.002 121.223 0.064 0.000 2.093 229 L HA -0.076 4.265 4.340 0.002 0.000 0.208 229 L C 2.452 179.391 176.870 0.116 0.000 1.085 229 L CA 2.142 57.047 54.840 0.108 0.000 0.755 229 L CB -0.547 41.569 42.059 0.094 0.000 0.904 229 L HN 0.480 nan 8.230 nan 0.000 0.435 230 R N -0.290 120.248 120.500 0.063 0.000 2.091 230 R HA -0.185 4.156 4.340 0.002 0.000 0.238 230 R C 2.224 178.542 176.300 0.030 0.000 1.136 230 R CA 2.261 58.386 56.100 0.041 0.000 0.959 230 R CB -0.389 29.922 30.300 0.018 0.000 0.856 230 R HN 0.470 nan 8.270 nan 0.000 0.437 231 I N -0.701 119.882 120.570 0.022 0.000 2.286 231 I HA -0.202 3.970 4.170 0.002 0.000 0.245 231 I C 2.381 178.503 176.117 0.009 0.000 1.104 231 I CA 1.228 62.525 61.300 -0.005 0.000 1.397 231 I CB -0.493 37.488 38.000 -0.032 0.000 1.072 231 I HN 0.326 nan 8.210 nan 0.000 0.417 232 H N 1.608 120.664 119.070 -0.022 0.000 2.353 232 H HA -0.249 4.308 4.556 0.001 0.000 0.298 232 H C 1.717 177.050 175.328 0.009 0.000 1.103 232 H CA 2.251 58.311 56.048 0.020 0.000 1.293 232 H CB -0.117 29.677 29.762 0.054 0.000 1.372 232 H HN 0.228 nan 8.280 nan 0.000 0.501 233 D N 0.054 120.451 120.400 -0.005 0.000 2.178 233 D HA -0.126 4.515 4.640 0.002 0.000 0.201 233 D C 2.339 178.571 176.300 -0.113 0.000 0.980 233 D CA 1.107 55.074 54.000 -0.055 0.000 0.842 233 D CB -0.203 40.620 40.800 0.038 0.000 0.948 233 D HN 0.453 nan 8.370 nan 0.000 0.472 234 L N -0.170 120.995 121.223 -0.097 0.000 2.141 234 L HA -0.054 4.287 4.340 0.002 0.000 0.209 234 L C 2.213 178.987 176.870 -0.160 0.000 1.094 234 L CA 0.592 55.371 54.840 -0.102 0.000 0.763 234 L CB -0.128 41.885 42.059 -0.077 0.000 0.908 234 L HN 0.032 nan 8.230 nan 0.000 0.437 235 L N -1.098 119.976 121.223 -0.248 0.000 2.513 235 L HA 0.112 4.453 4.340 0.002 0.000 0.222 235 L C 2.720 179.193 176.870 -0.662 0.000 1.096 235 L CA 0.269 54.872 54.840 -0.396 0.000 0.857 235 L CB -0.388 41.458 42.059 -0.355 0.000 1.026 235 L HN 0.132 nan 8.230 nan 0.000 0.469 236 A N 1.333 123.837 122.820 -0.527 0.000 1.908 236 A HA -0.127 4.194 4.320 0.002 0.000 0.218 236 A C -0.163 177.333 177.584 -0.146 0.000 1.181 236 A CA 1.622 53.447 52.037 -0.353 0.000 0.627 236 A CB -1.635 17.186 19.000 -0.299 0.000 0.818 236 A HN 0.249 nan 8.150 nan 0.000 0.445 237 P HA -0.149 nan 4.420 nan 0.000 0.215 237 P C 1.661 178.951 177.300 -0.016 0.000 1.153 237 P CA 0.923 63.999 63.100 -0.039 0.000 0.853 237 P CB -0.097 31.580 31.700 -0.038 0.000 0.788 238 L N -0.962 120.218 121.223 -0.072 0.000 2.017 238 L HA -0.204 4.137 4.340 0.002 0.000 0.208 238 L C 2.303 179.236 176.870 0.106 0.000 1.073 238 L CA 2.083 56.916 54.840 -0.011 0.000 0.745 238 L CB -1.417 40.616 42.059 -0.043 0.000 0.894 238 L HN 0.041 nan 8.230 nan 0.000 0.432 239 H N -0.372 118.772 119.070 0.124 0.000 2.319 239 H HA -0.172 4.385 4.556 0.001 0.000 0.297 239 H C 2.227 177.714 175.328 0.264 0.000 1.097 239 H CA 1.673 57.855 56.048 0.222 0.000 1.285 239 H CB -0.445 29.428 29.762 0.185 0.000 1.368 239 H HN 0.456 nan 8.280 nan 0.000 0.495 240 E N 1.080 121.450 120.200 0.282 0.000 2.051 240 E HA -0.110 4.241 4.350 0.002 0.000 0.192 240 E C 2.300 179.008 176.600 0.180 0.000 0.991 240 E CA 1.110 57.637 56.400 0.213 0.000 0.799 240 E CB -0.058 29.720 29.700 0.129 0.000 0.748 240 E HN 0.385 nan 8.360 nan 0.000 0.449 241 A N 1.047 123.940 122.820 0.121 0.000 1.969 241 A HA -0.058 4.263 4.320 0.002 0.000 0.218 241 A C 2.392 179.995 177.584 0.032 0.000 1.169 241 A CA 0.796 52.874 52.037 0.069 0.000 0.635 241 A CB -0.514 18.515 19.000 0.048 0.000 0.810 241 A HN 0.301 nan 8.150 nan 0.000 0.445 242 L N -2.185 119.045 121.223 0.012 0.000 2.465 242 L HA -0.006 4.335 4.340 0.002 0.000 0.224 242 L C 1.061 177.652 176.870 -0.464 0.000 1.145 242 L CA 0.713 55.425 54.840 -0.214 0.000 0.834 242 L CB -0.198 41.692 42.059 -0.282 0.000 0.944 242 L HN 0.406 nan 8.230 nan 0.000 0.451 243 F N -1.648 118.333 119.950 0.051 0.000 2.688 243 F HA 0.208 4.736 4.527 0.002 0.000 0.310 243 F C 2.129 177.946 175.800 0.028 0.000 1.098 243 F CA -0.279 57.744 58.000 0.037 0.000 1.228 243 F CB -0.061 38.964 39.000 0.041 0.000 1.042 243 F HN -0.175 nan 8.300 nan 0.000 0.557 244 R N 1.009 121.585 120.500 0.126 0.000 2.073 244 R HA -0.044 4.297 4.340 0.002 0.000 0.234 244 R C 0.250 176.584 176.300 0.057 0.000 1.134 244 R CA 1.299 57.450 56.100 0.086 0.000 0.952 244 R CB 0.131 30.460 30.300 0.048 0.000 0.850 244 R HN 0.267 nan 8.270 nan 0.000 0.433 245 E N 0.049 120.265 120.200 0.026 0.000 2.232 245 E HA 0.281 4.632 4.350 0.002 0.000 0.264 245 E C -2.486 174.127 176.600 0.021 0.000 0.973 245 E CA -2.462 53.945 56.400 0.012 0.000 0.849 245 E CB 1.232 30.920 29.700 -0.020 0.000 1.198 245 E HN 0.047 nan 8.360 nan 0.000 0.407 246 P HA -0.054 nan 4.420 nan 0.000 0.261 246 P C -0.478 176.826 177.300 0.006 0.000 1.203 246 P CA 0.370 63.492 63.100 0.037 0.000 0.767 246 P CB 0.465 32.179 31.700 0.023 0.000 0.785 247 S N 4.657 120.366 115.700 0.015 0.000 2.568 247 S HA 0.139 4.610 4.470 0.002 0.000 0.282 247 S C -1.276 173.316 174.600 -0.014 0.000 1.338 247 S CA -0.964 57.197 58.200 -0.065 0.000 1.045 247 S CB -0.179 62.969 63.200 -0.087 0.000 0.873 247 S HN 0.358 nan 8.310 nan 0.000 0.516 248 P HA 0.277 nan 4.420 nan 0.000 0.249 248 P C 0.658 177.919 177.300 -0.065 0.000 1.583 248 P CA -0.044 63.010 63.100 -0.078 0.000 0.988 248 P CB -0.177 31.491 31.700 -0.053 0.000 1.530 249 A N 1.067 123.858 122.820 -0.047 0.000 1.917 249 A HA -0.126 4.195 4.320 0.002 0.000 0.219 249 A C 2.376 179.947 177.584 -0.023 0.000 1.182 249 A CA 2.238 54.260 52.037 -0.025 0.000 0.633 249 A CB -1.758 17.223 19.000 -0.031 0.000 0.819 249 A HN 0.321 nan 8.150 nan 0.000 0.448 250 G N -0.824 107.930 108.800 -0.076 0.000 2.414 250 G HA2 0.033 3.994 3.960 0.002 0.000 0.215 250 G HA3 0.033 3.994 3.960 0.002 0.000 0.215 250 G C 1.795 176.669 174.900 -0.042 0.000 1.188 250 G CA 1.498 46.562 45.100 -0.061 0.000 0.783 250 G HN 0.852 nan 8.290 nan 0.000 0.537 251 A N 0.639 123.387 122.820 -0.121 0.000 1.908 251 A HA -0.040 4.281 4.320 0.002 0.000 0.218 251 A C 2.244 179.783 177.584 -0.075 0.000 1.181 251 A CA 2.386 54.360 52.037 -0.105 0.000 0.627 251 A CB -0.391 18.527 19.000 -0.137 0.000 0.818 251 A HN 0.344 nan 8.150 nan 0.000 0.445 252 K N -1.410 118.958 120.400 -0.053 0.000 2.057 252 K HA -0.148 4.173 4.320 0.002 0.000 0.207 252 K C 1.799 178.382 176.600 -0.028 0.000 1.049 252 K CA 1.674 57.931 56.287 -0.049 0.000 0.931 252 K CB -0.591 31.900 32.500 -0.015 0.000 0.714 252 K HN 0.538 nan 8.250 nan 0.000 0.440 253 Y N 0.353 120.601 120.300 -0.087 0.000 2.145 253 Y HA -0.169 4.382 4.550 0.002 0.000 0.286 253 Y C 1.924 177.766 175.900 -0.096 0.000 1.145 253 Y CA 1.734 59.785 58.100 -0.081 0.000 1.148 253 Y CB -0.673 37.748 38.460 -0.066 0.000 0.981 253 Y HN 0.111 nan 8.280 nan 0.000 0.507 254 A N 0.520 123.286 122.820 -0.089 0.000 1.883 254 A HA -0.198 4.123 4.320 0.002 0.000 0.217 254 A C 2.432 179.858 177.584 -0.264 0.000 1.186 254 A CA 2.236 54.174 52.037 -0.165 0.000 0.624 254 A CB -1.578 17.390 19.000 -0.054 0.000 0.822 254 A HN 0.613 nan 8.150 nan 0.000 0.444 255 A N -1.210 121.469 122.820 -0.236 0.000 1.972 255 A HA -0.077 4.244 4.320 0.002 0.000 0.219 255 A C 2.440 179.814 177.584 -0.349 0.000 1.169 255 A CA 2.050 53.905 52.037 -0.302 0.000 0.635 255 A CB -0.848 18.001 19.000 -0.251 0.000 0.810 255 A HN 0.499 nan 8.150 nan 0.000 0.446 256 S N -0.565 114.936 115.700 -0.332 0.000 2.402 256 S HA -0.042 4.429 4.470 0.002 0.000 0.229 256 S C 1.802 176.177 174.600 -0.376 0.000 1.021 256 S CA 1.155 59.158 58.200 -0.329 0.000 0.974 256 S CB -0.442 62.578 63.200 -0.299 0.000 0.800 256 S HN 0.530 nan 8.310 nan 0.000 0.484 257 L N 0.750 121.693 121.223 -0.466 0.000 2.201 257 L HA 0.012 4.353 4.340 0.002 0.000 0.212 257 L C 1.721 178.386 176.870 -0.341 0.000 1.105 257 L CA 0.801 55.403 54.840 -0.396 0.000 0.775 257 L CB -0.370 41.449 42.059 -0.400 0.000 0.913 257 L HN 0.322 nan 8.230 nan 0.000 0.440 258 L N -0.321 120.661 121.223 -0.401 0.000 2.591 258 L HA 0.144 4.485 4.340 0.002 0.000 0.228 258 L C 1.376 177.983 176.870 -0.439 0.000 1.133 258 L CA 0.424 54.979 54.840 -0.475 0.000 0.880 258 L CB -0.398 41.271 42.059 -0.649 0.000 1.033 258 L HN 0.450 nan 8.230 nan 0.000 0.450 259 G N 0.218 108.806 108.800 -0.353 0.000 2.147 259 G HA2 -0.285 3.676 3.960 0.002 0.000 0.244 259 G HA3 -0.285 3.676 3.960 0.002 0.000 0.244 259 G C 0.675 175.390 174.900 -0.309 0.000 1.005 259 G CA 0.344 45.275 45.100 -0.282 0.000 0.713 259 G HN 0.360 nan 8.290 nan 0.000 0.515 260 L N -0.878 120.116 121.223 -0.383 0.000 2.416 260 L HA 0.322 4.663 4.340 0.002 0.000 0.216 260 L C 1.657 178.375 176.870 -0.254 0.000 1.098 260 L CA 1.000 55.609 54.840 -0.386 0.000 0.840 260 L CB -0.004 41.728 42.059 -0.546 0.000 0.981 260 L HN 0.843 nan 8.230 nan 0.000 0.462 261 C N -4.364 114.802 119.300 -0.223 0.000 3.216 261 C HA 0.375 4.836 4.460 0.002 0.000 0.346 261 C C -0.877 174.031 174.990 -0.136 0.000 1.384 261 C CA -1.580 57.340 59.018 -0.163 0.000 1.208 261 C CB 0.710 28.349 27.740 -0.169 0.000 1.483 261 C HN 0.039 nan 8.230 nan 0.000 0.453 262 N N 1.330 119.978 118.700 -0.086 0.000 2.482 262 N HA 0.223 4.964 4.740 0.002 0.000 0.260 262 N C 1.037 176.526 175.510 -0.036 0.000 1.236 262 N CA 0.418 53.438 53.050 -0.049 0.000 0.938 262 N CB 0.834 39.320 38.487 -0.002 0.000 1.128 262 N HN 0.952 nan 8.380 nan 0.000 0.448 263 E N -0.179 120.018 120.200 -0.004 0.000 2.427 263 E HA -0.069 4.282 4.350 0.002 0.000 0.196 263 E C -0.574 176.073 176.600 0.079 0.000 1.028 263 E CA 0.579 57.008 56.400 0.048 0.000 0.864 263 E CB 0.073 29.869 29.700 0.160 0.000 0.813 263 E HN 0.458 nan 8.360 nan 0.000 0.514 264 E N 0.664 120.915 120.200 0.086 0.000 2.392 264 E HA 0.137 4.488 4.350 0.002 0.000 0.264 264 E C -0.982 175.738 176.600 0.200 0.000 1.024 264 E CA -0.129 56.338 56.400 0.113 0.000 0.903 264 E CB 1.056 30.814 29.700 0.095 0.000 0.963 264 E HN 0.220 nan 8.360 nan 0.000 0.432 265 C N 2.235 121.627 119.300 0.152 0.000 2.771 265 C HA 0.531 4.992 4.460 0.002 0.000 0.333 265 C C 0.101 175.121 174.990 0.050 0.000 1.267 265 C CA -0.832 58.309 59.018 0.204 0.000 1.721 265 C CB 1.323 29.136 27.740 0.122 0.000 2.222 265 C HN 0.683 nan 8.230 nan 0.000 0.485 266 R N 0.758 121.253 120.500 -0.008 0.000 2.404 266 R HA 0.501 4.842 4.340 0.002 0.000 0.291 266 R C -0.698 175.564 176.300 -0.064 0.000 1.025 266 R CA -0.388 55.627 56.100 -0.142 0.000 0.991 266 R CB 0.503 30.645 30.300 -0.264 0.000 1.053 266 R HN 0.559 nan 8.270 nan 0.000 0.479 267 L N 4.563 125.743 121.223 -0.072 0.000 2.573 267 L HA -0.024 4.317 4.340 0.002 0.000 0.290 267 L C -0.996 175.847 176.870 -0.045 0.000 1.247 267 L CA -0.628 54.182 54.840 -0.049 0.000 0.876 267 L CB 0.276 42.305 42.059 -0.050 0.000 1.123 267 L HN 0.509 nan 8.230 nan 0.000 0.505 268 P HA 0.102 nan 4.420 nan 0.000 0.257 268 P C 0.006 177.293 177.300 -0.022 0.000 1.325 268 P CA 0.057 63.139 63.100 -0.030 0.000 0.850 268 P CB 0.209 31.890 31.700 -0.032 0.000 1.324 269 I N 1.930 122.491 120.570 -0.015 0.000 2.556 269 I HA 0.076 4.247 4.170 0.002 0.000 0.284 269 I C 1.031 177.142 176.117 -0.010 0.000 1.114 269 I CA -0.674 60.622 61.300 -0.006 0.000 1.418 269 I CB 0.897 38.904 38.000 0.012 0.000 1.394 269 I HN -0.173 nan 8.210 nan 0.000 0.552 270 V N 4.791 124.697 119.914 -0.014 0.000 2.960 270 V HA 0.694 4.815 4.120 0.002 0.000 0.315 270 V C -2.579 173.500 176.094 -0.025 0.000 1.087 270 V CA -2.329 59.959 62.300 -0.020 0.000 0.982 270 V CB 1.254 33.063 31.823 -0.024 0.000 1.039 270 V HN 0.540 nan 8.190 nan 0.000 0.437 271 P HA 0.258 nan 4.420 nan 0.000 0.267 271 P C -0.256 176.998 177.300 -0.076 0.000 1.200 271 P CA -0.021 63.052 63.100 -0.046 0.000 0.772 271 P CB 0.246 31.921 31.700 -0.042 0.000 0.855 272 L N 1.082 122.228 121.223 -0.127 0.000 2.473 272 L HA 0.123 4.464 4.340 0.002 0.000 0.268 272 L C 1.235 178.010 176.870 -0.157 0.000 1.215 272 L CA -0.269 54.472 54.840 -0.163 0.000 0.823 272 L CB 0.090 41.982 42.059 -0.280 0.000 1.099 272 L HN 0.505 nan 8.230 nan 0.000 0.483 273 S N 0.293 115.918 115.700 -0.125 0.000 2.589 273 S HA 0.062 4.533 4.470 0.002 0.000 0.265 273 S C 0.847 175.365 174.600 -0.136 0.000 1.342 273 S CA -0.683 57.455 58.200 -0.104 0.000 1.005 273 S CB 1.097 64.255 63.200 -0.070 0.000 0.909 273 S HN 0.572 nan 8.310 nan 0.000 0.555 274 E N 0.661 120.800 120.200 -0.102 0.000 2.153 274 E HA -0.166 4.186 4.350 0.002 0.000 0.194 274 E C 1.971 178.520 176.600 -0.084 0.000 0.988 274 E CA 1.313 57.654 56.400 -0.098 0.000 0.811 274 E CB -0.477 29.188 29.700 -0.059 0.000 0.746 274 E HN 0.835 nan 8.360 nan 0.000 0.466 275 Q N 0.581 120.342 119.800 -0.064 0.000 2.050 275 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 275 Q C 2.016 177.984 176.000 -0.054 0.000 0.980 275 Q CA 2.311 58.087 55.803 -0.045 0.000 0.840 275 Q CB -0.567 28.152 28.738 -0.031 0.000 0.898 275 Q HN 0.195 nan 8.270 nan 0.000 0.424 276 T N 0.699 115.206 114.554 -0.079 0.000 2.746 276 T HA -0.109 4.242 4.350 0.002 0.000 0.267 276 T C 1.574 176.206 174.700 -0.114 0.000 1.039 276 T CA 1.512 63.563 62.100 -0.082 0.000 1.142 276 T CB -0.157 68.655 68.868 -0.093 0.000 0.866 276 T HN 0.329 nan 8.240 nan 0.000 0.444 277 K N 1.060 121.320 120.400 -0.235 0.000 2.032 277 K HA -0.101 4.220 4.320 0.002 0.000 0.209 277 K C 2.767 179.364 176.600 -0.005 0.000 1.048 277 K CA 1.481 57.567 56.287 -0.335 0.000 0.927 277 K CB -0.337 31.823 32.500 -0.566 0.000 0.712 277 K HN 0.196 nan 8.250 nan 0.000 0.441 278 S N 1.086 116.775 115.700 -0.020 0.000 2.356 278 S HA -0.166 4.305 4.470 0.002 0.000 0.223 278 S C 1.472 176.093 174.600 0.036 0.000 1.032 278 S CA 1.594 59.808 58.200 0.024 0.000 1.005 278 S CB -0.251 62.951 63.200 0.003 0.000 0.867 278 S HN 0.187 nan 8.310 nan 0.000 0.449 279 D N 1.158 121.570 120.400 0.020 0.000 2.144 279 D HA -0.029 4.612 4.640 0.002 0.000 0.199 279 D C 1.873 178.201 176.300 0.046 0.000 0.984 279 D CA 1.026 55.042 54.000 0.026 0.000 0.834 279 D CB -0.367 40.443 40.800 0.016 0.000 0.955 279 D HN 0.460 nan 8.370 nan 0.000 0.465 280 I N 0.762 121.373 120.570 0.070 0.000 2.252 280 I HA -0.232 3.939 4.170 0.002 0.000 0.245 280 I C 2.456 178.633 176.117 0.101 0.000 1.102 280 I CA 0.917 62.278 61.300 0.102 0.000 1.385 280 I CB -0.152 37.952 38.000 0.174 0.000 1.064 280 I HN -0.040 nan 8.210 nan 0.000 0.414 281 K N 1.120 121.596 120.400 0.127 0.000 2.063 281 K HA -0.229 4.092 4.320 0.002 0.000 0.208 281 K C 1.890 178.520 176.600 0.050 0.000 1.048 281 K CA 1.810 58.145 56.287 0.080 0.000 0.928 281 K CB -0.064 32.493 32.500 0.096 0.000 0.713 281 K HN 0.258 nan 8.250 nan 0.000 0.442 282 N N 0.983 119.712 118.700 0.048 0.000 2.166 282 N HA -0.132 4.609 4.740 0.002 0.000 0.186 282 N C 1.886 177.419 175.510 0.038 0.000 1.019 282 N CA 1.226 54.298 53.050 0.036 0.000 0.856 282 N CB -0.195 38.309 38.487 0.029 0.000 0.993 282 N HN 0.273 nan 8.380 nan 0.000 0.426 283 I N 0.793 121.388 120.570 0.042 0.000 2.252 283 I HA -0.178 3.993 4.170 0.002 0.000 0.245 283 I C 1.978 178.135 176.117 0.066 0.000 1.102 283 I CA 0.780 62.105 61.300 0.041 0.000 1.385 283 I CB -0.102 37.920 38.000 0.036 0.000 1.064 283 I HN 0.037 nan 8.210 nan 0.000 0.414 284 I N 0.636 121.254 120.570 0.080 0.000 2.226 284 I HA -0.287 3.884 4.170 0.002 0.000 0.245 284 I C 2.161 178.366 176.117 0.146 0.000 1.100 284 I CA 1.152 62.531 61.300 0.132 0.000 1.374 284 I CB -0.531 37.496 38.000 0.044 0.000 1.057 284 I HN 0.292 nan 8.210 nan 0.000 0.413 285 N N 0.679 119.426 118.700 0.078 0.000 2.104 285 N HA -0.237 4.504 4.740 0.002 0.000 0.190 285 N C 1.807 177.358 175.510 0.069 0.000 1.024 285 N CA 1.355 54.445 53.050 0.067 0.000 0.853 285 N CB -0.277 38.233 38.487 0.038 0.000 1.008 285 N HN 0.344 nan 8.380 nan 0.000 0.424 286 E N 0.719 120.950 120.200 0.052 0.000 2.072 286 E HA 0.014 4.365 4.350 0.002 0.000 0.191 286 E C 2.043 178.652 176.600 0.015 0.000 0.985 286 E CA 0.723 57.139 56.400 0.028 0.000 0.801 286 E CB -0.231 29.477 29.700 0.013 0.000 0.750 286 E HN 0.289 nan 8.360 nan 0.000 0.452 287 L N -0.799 120.439 121.223 0.026 0.000 2.027 287 L HA -0.114 4.227 4.340 0.002 0.000 0.206 287 L C 1.375 178.151 176.870 -0.156 0.000 1.074 287 L CA 1.041 55.841 54.840 -0.065 0.000 0.745 287 L CB -0.291 41.736 42.059 -0.055 0.000 0.898 287 L HN 0.203 nan 8.230 nan 0.000 0.433 288 Y N 0.017 120.317 120.300 -0.000 0.000 2.596 288 Y HA 0.310 4.861 4.550 0.002 0.000 0.316 288 Y C 1.042 176.942 175.900 0.001 0.000 1.156 288 Y CA -0.183 57.918 58.100 0.002 0.000 1.300 288 Y CB -0.294 38.169 38.460 0.005 0.000 1.130 288 Y HN 0.140 nan 8.280 nan 0.000 0.518 289 R N 0.000 120.542 120.500 0.069 0.000 2.786 289 R HA 0.000 4.341 4.340 0.002 0.000 0.208 289 R CA 0.000 56.126 56.100 0.043 0.000 0.921 289 R CB 0.000 30.332 30.300 0.053 0.000 0.687 289 R HN 0.000 nan 8.270 nan 0.000 0.535