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 2b6h_1_A DATA FIRST_RESID 5 DATA SEQUENCE RGSLFSRIFG KKQMRILMVG LDAAGKTTIL YKLKLGEIVT TIPTIGFNVE DATA SEQUENCE TVEYKNICFT VWDVGXXXXX RPLWRHYFQN TQGLIFVVDS NDRERVQESA DATA SEQUENCE DELQKMLQED ELRDAVLLVF ANKQDMPNAM PVSELTDKLG LQHLRSRTWY DATA SEQUENCE VQATCATQGT GLYDGLDWLS HELSKR 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.337 176.300 0.062 0.000 0.893 5 R CA 0.000 56.142 56.100 0.071 0.000 0.921 5 R CB 0.000 30.364 30.300 0.106 0.000 0.687 6 G N 1.112 109.947 108.800 0.059 0.000 2.525 6 G HA2 0.445 4.403 3.960 -0.003 0.000 0.287 6 G HA3 0.445 4.403 3.960 -0.003 0.000 0.287 6 G C 0.716 175.559 174.900 -0.096 0.000 1.350 6 G CA 0.618 45.660 45.100 -0.098 0.000 1.039 6 G HN 1.340 nan 8.290 nan 0.000 0.513 7 S N -1.327 114.285 115.700 -0.147 0.000 2.617 7 S HA 0.098 4.566 4.470 -0.003 0.000 0.255 7 S C 1.529 176.126 174.600 -0.004 0.000 1.318 7 S CA -0.389 57.790 58.200 -0.035 0.000 0.978 7 S CB 0.618 63.834 63.200 0.027 0.000 0.961 7 S HN 0.264 nan 8.310 nan 0.000 0.582 8 L N -0.124 121.105 121.223 0.010 0.000 2.127 8 L HA 0.037 4.375 4.340 -0.003 0.000 0.211 8 L C 2.184 179.033 176.870 -0.035 0.000 1.089 8 L CA 1.633 56.450 54.840 -0.039 0.000 0.757 8 L CB -1.046 40.921 42.059 -0.153 0.000 0.899 8 L HN 0.740 nan 8.230 nan 0.000 0.434 9 F N -0.748 119.227 119.950 0.042 0.000 2.293 9 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 9 F C 2.706 178.472 175.800 -0.058 0.000 1.086 9 F CA 1.134 59.113 58.000 -0.035 0.000 1.375 9 F CB -0.835 38.144 39.000 -0.035 0.000 1.045 9 F HN 0.187 nan 8.300 nan 0.000 0.516 10 S N 0.142 115.880 115.700 0.063 0.000 2.474 10 S HA -0.112 4.356 4.470 -0.003 0.000 0.235 10 S C 1.791 176.462 174.600 0.118 0.000 0.997 10 S CA 0.676 58.884 58.200 0.013 0.000 0.949 10 S CB -0.338 62.681 63.200 -0.301 0.000 0.766 10 S HN 0.435 nan 8.310 nan 0.000 0.517 11 R N -0.310 120.217 120.500 0.046 0.000 2.365 11 R HA 0.455 4.794 4.340 -0.003 0.000 0.223 11 R C 1.838 178.108 176.300 -0.049 0.000 0.899 11 R CA 0.166 56.288 56.100 0.036 0.000 1.059 11 R CB -0.170 30.146 30.300 0.028 0.000 1.086 11 R HN 0.404 nan 8.270 nan 0.000 0.522 12 I N 0.437 120.888 120.570 -0.198 0.000 2.454 12 I HA -0.198 3.970 4.170 -0.003 0.000 0.254 12 I C 0.477 176.297 176.117 -0.494 0.000 1.156 12 I CA 1.351 62.373 61.300 -0.465 0.000 1.433 12 I CB 0.224 37.719 38.000 -0.842 0.000 1.082 12 I HN 0.062 nan 8.210 nan 0.000 0.432 13 F N 0.817 120.765 119.950 -0.004 0.000 2.664 13 F HA 0.387 4.912 4.527 -0.003 0.000 0.303 13 F C 1.463 177.251 175.800 -0.020 0.000 1.092 13 F CA 0.380 58.368 58.000 -0.020 0.000 1.305 13 F CB -0.525 38.484 39.000 0.016 0.000 1.054 13 F HN 0.136 nan 8.300 nan 0.000 0.565 14 G N 0.913 109.776 108.800 0.105 0.000 2.564 14 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.273 14 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.273 14 G C 1.120 176.085 174.900 0.109 0.000 1.242 14 G CA 0.257 45.403 45.100 0.077 0.000 0.951 14 G HN 0.149 nan 8.290 nan 0.000 0.564 15 K N 0.707 121.151 120.400 0.073 0.000 2.354 15 K HA 0.160 4.478 4.320 -0.003 0.000 0.194 15 K C 1.133 177.763 176.600 0.051 0.000 1.038 15 K CA 0.335 56.662 56.287 0.065 0.000 1.052 15 K CB 0.331 32.856 32.500 0.043 0.000 0.861 15 K HN 0.522 nan 8.250 nan 0.000 0.535 16 K N 2.083 122.508 120.400 0.042 0.000 2.270 16 K HA 0.094 4.413 4.320 -0.003 0.000 0.276 16 K C 0.259 176.862 176.600 0.004 0.000 1.023 16 K CA -0.306 55.990 56.287 0.016 0.000 0.955 16 K CB 0.519 33.020 32.500 0.002 0.000 0.975 16 K HN -0.074 nan 8.250 nan 0.000 0.471 17 Q N 1.848 121.642 119.800 -0.011 0.000 2.286 17 Q HA -0.027 4.312 4.340 -0.003 0.000 0.290 17 Q C -0.318 175.632 176.000 -0.083 0.000 1.049 17 Q CA 0.614 56.399 55.803 -0.029 0.000 0.923 17 Q CB 0.359 29.084 28.738 -0.021 0.000 1.183 17 Q HN 0.402 nan 8.270 nan 0.000 0.383 18 M N 3.056 122.575 119.600 -0.136 0.000 2.204 18 M HA 0.329 4.807 4.480 -0.003 0.000 0.293 18 M C -1.447 174.685 176.300 -0.279 0.000 0.994 18 M CA -0.027 55.098 55.300 -0.292 0.000 0.925 18 M CB 1.481 33.740 32.600 -0.568 0.000 1.577 18 M HN 0.443 nan 8.290 nan 0.000 0.439 19 R N 5.464 125.814 120.500 -0.251 0.000 2.337 19 R HA 0.697 5.035 4.340 -0.003 0.000 0.319 19 R C -1.262 174.881 176.300 -0.262 0.000 0.954 19 R CA -0.398 55.589 56.100 -0.189 0.000 0.840 19 R CB 1.200 31.461 30.300 -0.066 0.000 1.164 19 R HN 0.729 nan 8.270 nan 0.000 0.472 20 I N 3.711 124.056 120.570 -0.375 0.000 2.433 20 I HA 0.286 4.454 4.170 -0.003 0.000 0.292 20 I C -0.924 175.036 176.117 -0.262 0.000 1.001 20 I CA -1.127 59.917 61.300 -0.426 0.000 1.119 20 I CB 1.925 39.403 38.000 -0.870 0.000 1.289 20 I HN 0.285 nan 8.210 nan 0.000 0.438 21 L N 7.751 128.855 121.223 -0.197 0.000 2.287 21 L HA 0.602 4.941 4.340 -0.003 0.000 0.287 21 L C -0.814 175.921 176.870 -0.226 0.000 1.022 21 L CA -0.252 54.449 54.840 -0.232 0.000 0.814 21 L CB 1.297 43.216 42.059 -0.233 0.000 1.217 21 L HN 0.660 nan 8.230 nan 0.000 0.420 22 M N 7.371 126.835 119.600 -0.226 0.000 2.085 22 M HA 0.673 5.151 4.480 -0.003 0.000 0.309 22 M C -1.441 174.678 176.300 -0.302 0.000 0.947 22 M CA -0.555 54.656 55.300 -0.149 0.000 0.918 22 M CB 1.215 33.856 32.600 0.068 0.000 1.504 22 M HN 0.552 nan 8.290 nan 0.000 0.420 23 V N 1.885 121.583 119.914 -0.360 0.000 3.156 23 V HA 1.153 5.271 4.120 -0.003 0.000 0.311 23 V C -0.422 175.288 176.094 -0.639 0.000 1.208 23 V CA 0.003 62.027 62.300 -0.460 0.000 1.063 23 V CB 1.552 33.062 31.823 -0.521 0.000 1.098 23 V HN 1.042 nan 8.190 nan 0.000 0.452 24 G N -0.341 108.095 108.800 -0.606 0.000 2.321 24 G HA2 0.368 4.327 3.960 -0.003 0.000 0.298 24 G HA3 0.368 4.327 3.960 -0.003 0.000 0.298 24 G C -1.360 173.374 174.900 -0.277 0.000 1.385 24 G CA -0.764 43.876 45.100 -0.768 0.000 0.856 24 G HN 1.026 nan 8.290 nan 0.000 0.584 25 L N 1.300 122.424 121.223 -0.165 0.000 2.482 25 L HA 0.189 4.527 4.340 -0.003 0.000 0.273 25 L C 1.076 177.927 176.870 -0.033 0.000 1.228 25 L CA -0.416 54.406 54.840 -0.030 0.000 0.827 25 L CB 0.245 42.312 42.059 0.013 0.000 1.099 25 L HN 0.822 nan 8.230 nan 0.000 0.494 26 D N 1.681 122.086 120.400 0.009 0.000 2.449 26 D HA 0.037 4.675 4.640 -0.003 0.000 0.236 26 D C 0.686 176.982 176.300 -0.008 0.000 1.149 26 D CA 0.466 54.471 54.000 0.007 0.000 0.878 26 D CB 1.055 41.870 40.800 0.026 0.000 1.198 26 D HN 0.790 nan 8.370 nan 0.000 0.446 27 A N 1.136 123.947 122.820 -0.015 0.000 2.979 27 A HA -0.204 4.114 4.320 -0.003 0.000 0.260 27 A C 1.679 179.246 177.584 -0.029 0.000 1.282 27 A CA 1.449 53.474 52.037 -0.020 0.000 0.971 27 A CB -2.067 16.927 19.000 -0.011 0.000 1.124 27 A HN 1.234 nan 8.150 nan 0.000 0.826 28 A N -1.418 121.376 122.820 -0.043 0.000 1.969 28 A HA 0.420 4.738 4.320 -0.003 0.000 0.218 28 A C 2.588 180.143 177.584 -0.049 0.000 1.169 28 A CA 2.260 54.266 52.037 -0.053 0.000 0.635 28 A CB -0.518 18.423 19.000 -0.098 0.000 0.810 28 A HN 2.742 nan 8.150 nan 0.000 0.445 29 G N -1.639 107.129 108.800 -0.053 0.000 2.173 29 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.142 29 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.142 29 G C 0.751 175.612 174.900 -0.064 0.000 1.019 29 G CA 0.462 45.528 45.100 -0.058 0.000 0.699 29 G HN 0.422 nan 8.290 nan 0.000 0.495 30 K N -0.027 120.338 120.400 -0.059 0.000 2.026 30 K HA -0.036 4.282 4.320 -0.003 0.000 0.208 30 K C 2.531 179.099 176.600 -0.052 0.000 1.048 30 K CA 1.824 58.081 56.287 -0.051 0.000 0.929 30 K CB -0.283 32.182 32.500 -0.059 0.000 0.713 30 K HN 0.279 nan 8.250 nan 0.000 0.439 31 T N 0.957 115.481 114.554 -0.049 0.000 2.746 31 T HA -0.129 4.220 4.350 -0.003 0.000 0.267 31 T C 1.926 176.600 174.700 -0.043 0.000 1.039 31 T CA 1.840 63.912 62.100 -0.048 0.000 1.142 31 T CB -0.447 68.387 68.868 -0.057 0.000 0.866 31 T HN 0.292 nan 8.240 nan 0.000 0.444 32 T N 2.290 116.814 114.554 -0.051 0.000 2.665 32 T HA -0.069 4.279 4.350 -0.003 0.000 0.268 32 T C 1.954 176.622 174.700 -0.053 0.000 1.035 32 T CA 1.152 63.232 62.100 -0.034 0.000 1.151 32 T CB -0.478 68.359 68.868 -0.051 0.000 0.862 32 T HN 0.340 nan 8.240 nan 0.000 0.438 33 I N 0.604 121.109 120.570 -0.109 0.000 2.142 33 I HA -0.131 4.038 4.170 -0.003 0.000 0.240 33 I C 2.368 178.349 176.117 -0.227 0.000 1.078 33 I CA 1.166 62.352 61.300 -0.189 0.000 1.343 33 I CB -0.462 37.425 38.000 -0.190 0.000 1.046 33 I HN 0.183 nan 8.210 nan 0.000 0.405 34 L N -0.529 120.591 121.223 -0.173 0.000 2.043 34 L HA -0.302 4.036 4.340 -0.003 0.000 0.212 34 L C 2.704 179.489 176.870 -0.141 0.000 1.075 34 L CA 1.681 56.397 54.840 -0.206 0.000 0.752 34 L CB -0.832 41.167 42.059 -0.100 0.000 0.891 34 L HN 0.274 nan 8.230 nan 0.000 0.432 35 Y N 0.851 121.037 120.300 -0.189 0.000 2.242 35 Y HA -0.190 4.359 4.550 -0.003 0.000 0.291 35 Y C 2.540 178.334 175.900 -0.177 0.000 1.137 35 Y CA 1.317 59.327 58.100 -0.150 0.000 1.181 35 Y CB -0.035 38.361 38.460 -0.106 0.000 0.989 35 Y HN -0.021 nan 8.280 nan 0.000 0.527 36 K N 0.286 120.568 120.400 -0.197 0.000 2.211 36 K HA -0.071 4.247 4.320 -0.003 0.000 0.203 36 K C 2.053 178.368 176.600 -0.476 0.000 1.050 36 K CA 0.881 56.996 56.287 -0.287 0.000 0.945 36 K CB -0.610 31.748 32.500 -0.238 0.000 0.732 36 K HN 0.417 nan 8.250 nan 0.000 0.451 37 L N 0.698 121.554 121.223 -0.613 0.000 2.191 37 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 37 L C 0.622 177.252 176.870 -0.399 0.000 1.103 37 L CA 0.719 55.050 54.840 -0.849 0.000 0.769 37 L CB -0.552 41.081 42.059 -0.710 0.000 0.908 37 L HN 0.203 nan 8.230 nan 0.000 0.438 38 K N 0.054 120.273 120.400 -0.302 0.000 3.077 38 K HA -0.196 4.123 4.320 -0.003 0.000 0.264 38 K C 0.335 176.839 176.600 -0.160 0.000 1.008 38 K CA 0.214 56.378 56.287 -0.205 0.000 0.740 38 K CB -1.559 30.861 32.500 -0.132 0.000 1.273 38 K HN 0.341 nan 8.250 nan 0.000 0.477 39 L N -0.051 121.080 121.223 -0.154 0.000 2.872 39 L HA 0.197 4.536 4.340 -0.003 0.000 0.245 39 L C 1.074 177.962 176.870 0.030 0.000 1.211 39 L CA 0.256 55.033 54.840 -0.105 0.000 1.013 39 L CB 0.400 42.447 42.059 -0.020 0.000 1.326 39 L HN 0.628 nan 8.230 nan 0.000 0.525 40 G N 0.258 109.059 108.800 0.002 0.000 2.483 40 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.521 40 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.521 40 G C -0.670 174.264 174.900 0.055 0.000 1.278 40 G CA -0.898 44.239 45.100 0.061 0.000 0.965 40 G HN 0.179 nan 8.290 nan 0.000 0.504 41 E N -0.427 119.819 120.200 0.077 0.000 2.384 41 E HA 0.325 4.673 4.350 -0.003 0.000 0.266 41 E C 0.364 177.011 176.600 0.079 0.000 1.012 41 E CA -0.058 56.392 56.400 0.083 0.000 0.901 41 E CB 0.926 30.670 29.700 0.074 0.000 0.967 41 E HN 0.405 nan 8.360 nan 0.000 0.435 42 I N 3.416 124.036 120.570 0.084 0.000 2.436 42 I HA 0.030 4.199 4.170 -0.003 0.000 0.289 42 I C -0.390 175.755 176.117 0.047 0.000 1.083 42 I CA -0.231 61.105 61.300 0.060 0.000 1.372 42 I CB 0.389 38.418 38.000 0.049 0.000 1.408 42 I HN 0.122 nan 8.210 nan 0.000 0.516 43 V N 5.561 125.504 119.914 0.049 0.000 2.417 43 V HA 0.320 4.438 4.120 -0.003 0.000 0.291 43 V C 0.220 176.334 176.094 0.032 0.000 1.024 43 V CA -0.498 61.827 62.300 0.042 0.000 0.861 43 V CB 1.860 33.714 31.823 0.053 0.000 0.985 43 V HN 0.673 nan 8.190 nan 0.000 0.436 44 T N 3.970 118.535 114.554 0.018 0.000 2.767 44 T HA 0.598 4.946 4.350 -0.003 0.000 0.284 44 T C 0.193 174.895 174.700 0.002 0.000 0.973 44 T CA -0.362 61.740 62.100 0.004 0.000 0.996 44 T CB 1.171 70.035 68.868 -0.005 0.000 0.927 44 T HN 0.930 nan 8.240 nan 0.000 0.456 45 T N 0.016 114.564 114.554 -0.009 0.000 2.930 45 T HA 0.757 5.105 4.350 -0.003 0.000 0.290 45 T C -0.344 174.328 174.700 -0.047 0.000 1.052 45 T CA -0.959 61.137 62.100 -0.007 0.000 1.017 45 T CB 1.133 70.016 68.868 0.024 0.000 1.137 45 T HN 0.463 nan 8.240 nan 0.000 0.511 46 I N 2.182 122.737 120.570 -0.025 0.000 2.782 46 I HA 0.273 4.441 4.170 -0.003 0.000 0.279 46 I C -1.774 174.353 176.117 0.017 0.000 1.247 46 I CA -2.125 59.157 61.300 -0.030 0.000 1.062 46 I CB 1.644 39.642 38.000 -0.004 0.000 1.421 46 I HN 0.510 nan 8.210 nan 0.000 0.558 47 P HA -0.031 nan 4.420 nan 0.000 0.223 47 P C 0.655 178.023 177.300 0.113 0.000 1.151 47 P CA 1.122 64.280 63.100 0.097 0.000 0.787 47 P CB 0.372 32.177 31.700 0.174 0.000 0.788 48 T N -1.197 113.452 114.554 0.158 0.000 2.900 48 T HA 0.392 4.741 4.350 -0.003 0.000 0.303 48 T C -0.738 174.020 174.700 0.096 0.000 1.142 48 T CA -0.960 61.200 62.100 0.100 0.000 1.007 48 T CB 1.082 69.987 68.868 0.062 0.000 1.156 48 T HN -0.126 nan 8.240 nan 0.000 0.490 49 I N 3.298 123.893 120.570 0.041 0.000 2.906 49 I HA 0.272 4.440 4.170 -0.003 0.000 0.301 49 I C 1.392 177.542 176.117 0.054 0.000 1.221 49 I CA 2.261 63.582 61.300 0.034 0.000 1.435 49 I CB 0.016 38.021 38.000 0.007 0.000 1.345 49 I HN 1.103 nan 8.210 nan 0.000 0.558 50 G N 5.650 114.490 108.800 0.067 0.000 2.179 50 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.260 50 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.260 50 G C -0.068 174.930 174.900 0.164 0.000 0.977 50 G CA 0.154 45.303 45.100 0.082 0.000 0.641 50 G HN 0.646 nan 8.290 nan 0.000 0.533 51 F N 2.523 122.455 119.950 -0.029 0.000 2.443 51 F HA 0.600 5.126 4.527 -0.003 0.000 0.369 51 F C -0.395 175.402 175.800 -0.006 0.000 1.090 51 F CA -2.542 55.433 58.000 -0.042 0.000 1.129 51 F CB 0.316 39.253 39.000 -0.104 0.000 1.367 51 F HN -0.041 nan 8.300 nan 0.000 0.465 52 N N 4.193 122.824 118.700 -0.115 0.000 2.430 52 N HA 0.341 5.079 4.740 -0.003 0.000 0.265 52 N C -0.867 174.463 175.510 -0.300 0.000 1.100 52 N CA -0.083 52.863 53.050 -0.172 0.000 0.961 52 N CB 1.957 40.422 38.487 -0.036 0.000 1.075 52 N HN 0.230 nan 8.380 nan 0.000 0.478 53 V N 2.130 121.855 119.914 -0.315 0.000 2.495 53 V HA 0.299 4.417 4.120 -0.003 0.000 0.298 53 V C 0.155 176.218 176.094 -0.051 0.000 1.031 53 V CA -0.790 61.382 62.300 -0.213 0.000 0.871 53 V CB 1.724 33.370 31.823 -0.294 0.000 0.988 53 V HN 0.535 nan 8.190 nan 0.000 0.432 54 E N 2.168 122.374 120.200 0.009 0.000 2.191 54 E HA 0.644 4.992 4.350 -0.003 0.000 0.278 54 E C -0.804 175.830 176.600 0.058 0.000 0.972 54 E CA -0.455 55.961 56.400 0.028 0.000 0.804 54 E CB 1.833 31.547 29.700 0.022 0.000 1.110 54 E HN 0.684 nan 8.360 nan 0.000 0.394 55 T N 1.425 116.023 114.554 0.074 0.000 2.881 55 T HA 0.389 4.737 4.350 -0.003 0.000 0.290 55 T C -0.846 173.921 174.700 0.111 0.000 1.000 55 T CA -0.627 61.540 62.100 0.111 0.000 0.978 55 T CB 1.388 70.332 68.868 0.126 0.000 0.997 55 T HN 0.112 nan 8.240 nan 0.000 0.443 56 V N 2.876 122.878 119.914 0.146 0.000 2.444 56 V HA 0.576 4.694 4.120 -0.003 0.000 0.294 56 V C -0.256 175.968 176.094 0.217 0.000 1.022 56 V CA -0.628 61.755 62.300 0.138 0.000 0.850 56 V CB 1.632 33.488 31.823 0.054 0.000 0.992 56 V HN 0.919 nan 8.190 nan 0.000 0.426 57 E N 3.928 124.245 120.200 0.196 0.000 2.246 57 E HA 0.514 4.862 4.350 -0.003 0.000 0.266 57 E C -2.167 174.579 176.600 0.242 0.000 0.880 57 E CA -0.680 55.847 56.400 0.211 0.000 0.762 57 E CB 2.055 31.845 29.700 0.149 0.000 1.180 57 E HN 0.650 nan 8.360 nan 0.000 0.416 58 Y N 5.789 126.166 120.300 0.129 0.000 2.322 58 Y HA 0.295 4.843 4.550 -0.003 0.000 0.324 58 Y C 0.174 176.139 175.900 0.108 0.000 1.027 58 Y CA -0.436 57.731 58.100 0.112 0.000 1.179 58 Y CB 0.612 39.148 38.460 0.126 0.000 1.136 58 Y HN 0.789 nan 8.280 nan 0.000 0.449 59 K N 1.359 121.554 120.400 -0.341 0.000 1.804 59 K HA -0.384 3.934 4.320 -0.003 0.000 0.138 59 K C 0.857 177.436 176.600 -0.035 0.000 0.925 59 K CA 2.180 58.321 56.287 -0.244 0.000 0.308 59 K CB -0.954 31.307 32.500 -0.398 0.000 0.710 59 K HN 0.882 nan 8.250 nan 0.000 0.806 60 N N 2.199 120.915 118.700 0.025 0.000 2.461 60 N HA 0.001 4.739 4.740 -0.003 0.000 0.188 60 N C 0.353 175.906 175.510 0.071 0.000 1.134 60 N CA 0.790 53.871 53.050 0.051 0.000 0.878 60 N CB -0.100 38.422 38.487 0.059 0.000 0.972 60 N HN 0.341 nan 8.380 nan 0.000 0.456 61 I N 0.664 121.323 120.570 0.148 0.000 2.378 61 I HA 0.223 4.391 4.170 -0.003 0.000 0.291 61 I C -0.728 175.487 176.117 0.164 0.000 0.992 61 I CA -0.849 60.546 61.300 0.157 0.000 1.154 61 I CB 1.898 40.125 38.000 0.378 0.000 1.315 61 I HN -0.039 nan 8.210 nan 0.000 0.448 62 C N 7.460 126.787 119.300 0.044 0.000 2.381 62 C HA 0.559 5.017 4.460 -0.003 0.000 0.328 62 C C -0.725 174.272 174.990 0.012 0.000 1.190 62 C CA -0.596 58.480 59.018 0.097 0.000 1.369 62 C CB -0.097 27.687 27.740 0.073 0.000 2.029 62 C HN 0.634 nan 8.230 nan 0.000 0.448 63 F N 4.040 124.016 119.950 0.044 0.000 2.427 63 F HA 0.473 4.998 4.527 -0.003 0.000 0.346 63 F C 0.878 176.685 175.800 0.013 0.000 1.120 63 F CA -0.063 57.947 58.000 0.018 0.000 1.033 63 F CB 1.973 40.990 39.000 0.028 0.000 1.126 63 F HN 0.431 nan 8.300 nan 0.000 0.462 64 T N 3.755 118.372 114.554 0.104 0.000 2.797 64 T HA 0.637 4.985 4.350 -0.003 0.000 0.279 64 T C -0.705 173.945 174.700 -0.084 0.000 0.991 64 T CA -0.608 61.510 62.100 0.030 0.000 0.979 64 T CB 1.617 70.479 68.868 -0.010 0.000 0.943 64 T HN 0.219 nan 8.240 nan 0.000 0.444 65 V N 4.054 123.945 119.914 -0.039 0.000 2.656 65 V HA 0.832 4.950 4.120 -0.003 0.000 0.307 65 V C -1.136 174.990 176.094 0.054 0.000 1.051 65 V CA -0.885 61.359 62.300 -0.092 0.000 0.893 65 V CB 1.658 33.469 31.823 -0.019 0.000 0.999 65 V HN 1.032 nan 8.190 nan 0.000 0.426 66 W N 1.778 123.049 121.300 -0.049 0.000 3.025 66 W HA 0.734 5.392 4.660 -0.002 0.000 0.343 66 W C -1.414 175.112 176.519 0.011 0.000 1.246 66 W CA -0.934 56.405 57.345 -0.009 0.000 1.178 66 W CB 0.584 30.096 29.460 0.088 0.000 1.463 66 W HN 0.371 nan 8.180 nan 0.000 0.578 67 D N 1.654 122.289 120.400 0.392 0.000 2.255 67 D HA 0.402 5.040 4.640 -0.003 0.000 0.249 67 D C 0.006 176.529 176.300 0.372 0.000 1.078 67 D CA -0.116 54.029 54.000 0.242 0.000 0.896 67 D CB 1.800 42.703 40.800 0.173 0.000 1.194 67 D HN 0.492 nan 8.370 nan 0.000 0.429 68 V N -1.433 118.609 119.914 0.214 0.000 2.881 68 V HA 0.963 5.081 4.120 -0.003 0.000 0.316 68 V C 0.558 176.753 176.094 0.168 0.000 1.070 68 V CA -0.145 62.291 62.300 0.228 0.000 0.976 68 V CB 1.077 33.014 31.823 0.190 0.000 1.038 68 V HN 0.831 nan 8.190 nan 0.000 0.446 76 P HA -0.181 nan 4.420 nan 0.000 0.218 76 P C 1.376 178.541 177.300 -0.226 0.000 1.148 76 P CA 0.674 63.602 63.100 -0.287 0.000 0.822 76 P CB 0.278 31.857 31.700 -0.202 0.000 0.784 77 L N -1.871 119.175 121.223 -0.295 0.000 2.191 77 L HA -0.072 4.266 4.340 -0.003 0.000 0.212 77 L C 2.000 178.916 176.870 0.076 0.000 1.103 77 L CA 1.399 56.223 54.840 -0.027 0.000 0.769 77 L CB -1.975 40.101 42.059 0.029 0.000 0.908 77 L HN 0.112 nan 8.230 nan 0.000 0.438 78 W N 0.418 121.526 121.300 -0.320 0.000 2.342 78 W HA -0.201 4.458 4.660 -0.002 0.000 0.297 78 W C 2.962 179.038 176.519 -0.739 0.000 1.213 78 W CA 2.130 59.115 57.345 -0.599 0.000 1.251 78 W CB -1.634 27.284 29.460 -0.903 0.000 1.136 78 W HN 0.415 nan 8.180 nan 0.000 0.526 79 R N 0.910 121.309 120.500 -0.168 0.000 2.091 79 R HA -0.215 4.123 4.340 -0.003 0.000 0.238 79 R C 2.031 178.364 176.300 0.055 0.000 1.136 79 R CA 2.201 58.293 56.100 -0.012 0.000 0.959 79 R CB -2.378 27.964 30.300 0.070 0.000 0.856 79 R HN 0.682 nan 8.270 nan 0.000 0.437 80 H N -1.627 117.416 119.070 -0.045 0.000 2.423 80 H HA -0.084 4.470 4.556 -0.003 0.000 0.297 80 H C 1.807 177.114 175.328 -0.036 0.000 1.075 80 H CA 1.573 57.572 56.048 -0.082 0.000 1.342 80 H CB -0.381 29.267 29.762 -0.191 0.000 1.395 80 H HN 0.519 nan 8.280 nan 0.000 0.530 81 Y N 0.463 120.501 120.300 -0.437 0.000 2.163 81 Y HA -0.111 4.437 4.550 -0.003 0.000 0.288 81 Y C 2.579 178.594 175.900 0.190 0.000 1.136 81 Y CA 1.057 59.090 58.100 -0.112 0.000 1.147 81 Y CB -0.611 37.898 38.460 0.083 0.000 0.987 81 Y HN 0.064 nan 8.280 nan 0.000 0.509 82 F N 0.957 121.063 119.950 0.259 0.000 2.126 82 F HA -0.282 4.243 4.527 -0.003 0.000 0.299 82 F C 2.529 178.394 175.800 0.108 0.000 1.096 82 F CA 1.390 59.493 58.000 0.171 0.000 1.255 82 F CB -1.531 37.576 39.000 0.178 0.000 0.997 82 F HN 0.279 nan 8.300 nan 0.000 0.479 83 Q N 0.188 120.169 119.800 0.302 0.000 2.152 83 Q HA -0.236 4.102 4.340 -0.003 0.000 0.206 83 Q C 0.655 176.733 176.000 0.130 0.000 0.985 83 Q CA 2.281 58.196 55.803 0.186 0.000 0.863 83 Q CB -0.811 28.013 28.738 0.144 0.000 0.904 83 Q HN 0.450 nan 8.270 nan 0.000 0.422 84 N N -0.350 118.426 118.700 0.126 0.000 2.291 84 N HA 0.139 4.877 4.740 -0.003 0.000 0.244 84 N C -1.180 174.369 175.510 0.066 0.000 1.216 84 N CA -0.166 52.931 53.050 0.079 0.000 0.879 84 N CB 1.246 39.772 38.487 0.064 0.000 1.167 84 N HN 0.024 nan 8.380 nan 0.000 0.515 85 T N 0.895 115.506 114.554 0.096 0.000 2.834 85 T HA 0.037 4.385 4.350 -0.003 0.000 0.298 85 T C 1.146 175.838 174.700 -0.013 0.000 0.966 85 T CA 0.441 62.570 62.100 0.047 0.000 1.141 85 T CB 1.183 70.100 68.868 0.083 0.000 0.905 85 T HN 0.227 nan 8.240 nan 0.000 0.535 86 Q N 1.938 121.699 119.800 -0.066 0.000 2.304 86 Q HA 0.221 4.559 4.340 -0.003 0.000 0.204 86 Q C 1.242 177.182 176.000 -0.099 0.000 0.936 86 Q CA 0.020 55.772 55.803 -0.085 0.000 0.878 86 Q CB 0.477 29.145 28.738 -0.117 0.000 0.983 86 Q HN 0.713 nan 8.270 nan 0.000 0.516 87 G N 0.695 109.413 108.800 -0.136 0.000 2.470 87 G HA2 0.520 4.478 3.960 -0.003 0.000 0.320 87 G HA3 0.520 4.478 3.960 -0.003 0.000 0.320 87 G C -1.798 173.041 174.900 -0.103 0.000 1.245 87 G CA -0.476 44.559 45.100 -0.107 0.000 0.935 87 G HN 0.011 nan 8.290 nan 0.000 0.476 88 L N 3.309 124.499 121.223 -0.056 0.000 2.280 88 L HA 0.631 4.969 4.340 -0.003 0.000 0.287 88 L C -0.500 176.353 176.870 -0.029 0.000 1.023 88 L CA -0.791 54.009 54.840 -0.066 0.000 0.819 88 L CB 0.855 42.871 42.059 -0.072 0.000 1.212 88 L HN 0.405 nan 8.230 nan 0.000 0.420 89 I N 5.309 125.848 120.570 -0.052 0.000 2.354 89 I HA 0.302 4.470 4.170 -0.003 0.000 0.292 89 I C -1.053 175.059 176.117 -0.007 0.000 0.989 89 I CA -0.454 60.813 61.300 -0.055 0.000 1.188 89 I CB 1.378 39.344 38.000 -0.057 0.000 1.342 89 I HN 0.525 nan 8.210 nan 0.000 0.457 90 F N 6.989 126.866 119.950 -0.122 0.000 2.449 90 F HA 0.536 5.062 4.527 -0.003 0.000 0.342 90 F C -0.554 175.230 175.800 -0.028 0.000 1.127 90 F CA -0.589 57.357 58.000 -0.090 0.000 0.975 90 F CB 1.332 40.267 39.000 -0.108 0.000 1.146 90 F HN 0.030 nan 8.300 nan 0.000 0.444 91 V N 6.637 126.325 119.914 -0.377 0.000 2.398 91 V HA 0.536 4.654 4.120 -0.003 0.000 0.286 91 V C -0.593 175.399 176.094 -0.170 0.000 1.026 91 V CA -0.780 61.448 62.300 -0.120 0.000 0.868 91 V CB 1.337 33.125 31.823 -0.058 0.000 0.982 91 V HN 0.524 nan 8.190 nan 0.000 0.443 92 V N 3.099 123.033 119.914 0.033 0.000 2.540 92 V HA 0.377 4.495 4.120 -0.003 0.000 0.302 92 V C -0.327 175.786 176.094 0.032 0.000 1.035 92 V CA -0.667 61.672 62.300 0.065 0.000 0.873 92 V CB 2.077 33.986 31.823 0.145 0.000 0.992 92 V HN 0.896 nan 8.190 nan 0.000 0.428 93 D N 2.866 123.276 120.400 0.016 0.000 2.359 93 D HA 0.129 4.767 4.640 -0.003 0.000 0.250 93 D C 1.174 177.483 176.300 0.016 0.000 1.264 93 D CA 0.226 54.231 54.000 0.008 0.000 0.911 93 D CB 1.350 42.150 40.800 0.000 0.000 1.056 93 D HN 0.493 nan 8.370 nan 0.000 0.499 94 S N 3.244 118.952 115.700 0.014 0.000 2.469 94 S HA -0.177 4.292 4.470 -0.003 0.000 0.238 94 S C 1.545 176.150 174.600 0.008 0.000 0.998 94 S CA 0.599 58.806 58.200 0.012 0.000 0.957 94 S CB -0.070 63.135 63.200 0.009 0.000 0.764 94 S HN 0.581 nan 8.310 nan 0.000 0.514 95 N N 1.311 120.014 118.700 0.005 0.000 2.353 95 N HA -0.024 4.715 4.740 -0.003 0.000 0.185 95 N C -0.250 175.263 175.510 0.005 0.000 1.098 95 N CA 0.267 53.319 53.050 0.003 0.000 0.872 95 N CB 0.218 38.705 38.487 -0.001 0.000 0.970 95 N HN 0.015 nan 8.380 nan 0.000 0.467 96 D N 0.139 120.544 120.400 0.008 0.000 2.557 96 D HA 0.190 4.829 4.640 -0.003 0.000 0.236 96 D C 0.657 176.965 176.300 0.013 0.000 1.154 96 D CA -0.162 53.844 54.000 0.010 0.000 0.985 96 D CB 0.095 40.902 40.800 0.011 0.000 1.010 96 D HN 0.128 nan 8.370 nan 0.000 0.516 97 R N -0.051 120.454 120.500 0.009 0.000 2.120 97 R HA -0.090 4.248 4.340 -0.003 0.000 0.234 97 R C 1.845 178.151 176.300 0.010 0.000 1.123 97 R CA 0.923 57.028 56.100 0.009 0.000 0.975 97 R CB 0.261 30.565 30.300 0.006 0.000 0.866 97 R HN 0.156 nan 8.270 nan 0.000 0.446 98 E N 0.233 120.440 120.200 0.011 0.000 2.204 98 E HA -0.074 4.275 4.350 -0.003 0.000 0.194 98 E C 1.460 178.069 176.600 0.016 0.000 0.989 98 E CA 0.906 57.313 56.400 0.012 0.000 0.824 98 E CB -0.070 29.637 29.700 0.011 0.000 0.756 98 E HN 0.430 nan 8.360 nan 0.000 0.477 99 R N -0.453 120.059 120.500 0.020 0.000 2.432 99 R HA 0.226 4.564 4.340 -0.003 0.000 0.260 99 R C 1.893 178.214 176.300 0.035 0.000 0.935 99 R CA -0.020 56.097 56.100 0.028 0.000 1.080 99 R CB 0.457 30.775 30.300 0.031 0.000 1.155 99 R HN 0.129 nan 8.270 nan 0.000 0.531 100 V N 0.881 120.812 119.914 0.027 0.000 2.427 100 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 100 V C 2.339 178.444 176.094 0.020 0.000 1.051 100 V CA 1.842 64.158 62.300 0.028 0.000 1.048 100 V CB -0.288 31.544 31.823 0.014 0.000 0.666 100 V HN 0.239 nan 8.190 nan 0.000 0.456 101 Q N 0.678 120.486 119.800 0.012 0.000 2.084 101 Q HA -0.235 4.103 4.340 -0.003 0.000 0.202 101 Q C 2.200 178.206 176.000 0.011 0.000 0.978 101 Q CA 2.284 58.089 55.803 0.003 0.000 0.844 101 Q CB -0.386 28.353 28.738 0.002 0.000 0.898 101 Q HN 0.720 nan 8.270 nan 0.000 0.426 102 E N -0.943 119.274 120.200 0.028 0.000 2.058 102 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 102 E C 1.916 178.559 176.600 0.071 0.000 0.997 102 E CA 1.271 57.697 56.400 0.045 0.000 0.801 102 E CB -0.315 29.416 29.700 0.052 0.000 0.746 102 E HN 0.368 nan 8.360 nan 0.000 0.450 103 S N -0.344 115.412 115.700 0.094 0.000 2.359 103 S HA -0.208 4.260 4.470 -0.003 0.000 0.224 103 S C 2.012 176.653 174.600 0.068 0.000 1.035 103 S CA 1.438 59.753 58.200 0.190 0.000 1.018 103 S CB -0.370 62.952 63.200 0.203 0.000 0.876 103 S HN 0.454 nan 8.310 nan 0.000 0.448 104 A N 1.449 124.255 122.820 -0.024 0.000 1.883 104 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 104 A C 1.881 179.377 177.584 -0.146 0.000 1.186 104 A CA 2.082 54.041 52.037 -0.130 0.000 0.624 104 A CB -1.083 17.865 19.000 -0.087 0.000 0.822 104 A HN 0.559 nan 8.150 nan 0.000 0.444 105 D N -0.265 120.095 120.400 -0.067 0.000 2.149 105 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 105 D C 1.933 178.202 176.300 -0.052 0.000 0.990 105 D CA 1.247 55.217 54.000 -0.050 0.000 0.839 105 D CB -0.231 40.562 40.800 -0.010 0.000 0.948 105 D HN 0.443 nan 8.370 nan 0.000 0.460 106 E N 0.154 120.346 120.200 -0.013 0.000 2.107 106 E HA -0.095 4.253 4.350 -0.003 0.000 0.191 106 E C 2.184 178.729 176.600 -0.091 0.000 0.982 106 E CA 0.088 56.516 56.400 0.045 0.000 0.809 106 E CB -0.342 29.488 29.700 0.217 0.000 0.756 106 E HN 0.222 nan 8.360 nan 0.000 0.459 107 L N 1.709 122.664 121.223 -0.447 0.000 2.012 107 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 107 L C 2.135 178.762 176.870 -0.405 0.000 1.073 107 L CA 1.812 56.155 54.840 -0.828 0.000 0.748 107 L CB -0.598 40.702 42.059 -1.265 0.000 0.891 107 L HN -0.015 nan 8.230 nan 0.000 0.431 108 Q N -0.020 119.607 119.800 -0.288 0.000 2.096 108 Q HA -0.267 4.071 4.340 -0.003 0.000 0.204 108 Q C 2.322 178.243 176.000 -0.131 0.000 0.982 108 Q CA 1.737 57.427 55.803 -0.189 0.000 0.850 108 Q CB -0.430 28.224 28.738 -0.140 0.000 0.901 108 Q HN 0.589 nan 8.270 nan 0.000 0.422 109 K N -0.024 120.318 120.400 -0.097 0.000 2.032 109 K HA -0.136 4.183 4.320 -0.003 0.000 0.209 109 K C 2.078 178.631 176.600 -0.079 0.000 1.048 109 K CA 1.174 57.432 56.287 -0.048 0.000 0.927 109 K CB 0.048 32.549 32.500 0.002 0.000 0.712 109 K HN 0.111 nan 8.250 nan 0.000 0.441 110 M N 0.843 120.363 119.600 -0.133 0.000 2.073 110 M HA -0.197 4.282 4.480 -0.003 0.000 0.258 110 M C 2.240 178.403 176.300 -0.229 0.000 1.070 110 M CA 1.582 56.749 55.300 -0.221 0.000 1.103 110 M CB -1.067 31.407 32.600 -0.209 0.000 1.321 110 M HN 0.182 nan 8.290 nan 0.000 0.405 111 L N -0.561 120.549 121.223 -0.189 0.000 2.362 111 L HA -0.188 4.150 4.340 -0.003 0.000 0.219 111 L C 2.151 178.957 176.870 -0.106 0.000 1.134 111 L CA 0.814 55.563 54.840 -0.153 0.000 0.807 111 L CB -0.579 41.387 42.059 -0.155 0.000 0.927 111 L HN 0.445 nan 8.230 nan 0.000 0.447 112 Q N -0.583 119.163 119.800 -0.089 0.000 2.425 112 Q HA 0.026 4.364 4.340 -0.003 0.000 0.204 112 Q C 0.034 176.020 176.000 -0.023 0.000 0.933 112 Q CA 0.040 55.817 55.803 -0.045 0.000 0.939 112 Q CB 0.426 29.147 28.738 -0.028 0.000 1.044 112 Q HN 0.322 nan 8.270 nan 0.000 0.513 113 E N 0.959 121.126 120.200 -0.055 0.000 2.265 113 E HA -0.011 4.337 4.350 -0.003 0.000 0.272 113 E C 0.484 177.077 176.600 -0.012 0.000 1.067 113 E CA 0.594 56.985 56.400 -0.015 0.000 0.900 113 E CB 0.822 30.440 29.700 -0.136 0.000 1.017 113 E HN 0.406 nan 8.360 nan 0.000 0.431 114 D N 3.952 124.379 120.400 0.045 0.000 2.158 114 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 114 D C 1.420 177.751 176.300 0.052 0.000 0.995 114 D CA 1.629 55.655 54.000 0.044 0.000 0.846 114 D CB -0.310 40.526 40.800 0.060 0.000 0.941 114 D HN 0.521 nan 8.370 nan 0.000 0.456 115 E N -0.900 119.362 120.200 0.102 0.000 2.347 115 E HA 0.119 4.467 4.350 -0.003 0.000 0.196 115 E C 1.835 178.479 176.600 0.073 0.000 1.008 115 E CA 0.115 56.598 56.400 0.139 0.000 0.852 115 E CB 0.116 29.991 29.700 0.291 0.000 0.783 115 E HN 0.530 nan 8.360 nan 0.000 0.505 116 L N -0.209 120.984 121.223 -0.049 0.000 2.628 116 L HA 0.099 4.437 4.340 -0.003 0.000 0.229 116 L C 2.631 179.459 176.870 -0.071 0.000 1.137 116 L CA -0.073 54.692 54.840 -0.125 0.000 0.909 116 L CB -0.251 41.604 42.059 -0.339 0.000 1.137 116 L HN 0.094 nan 8.230 nan 0.000 0.470 117 R N 0.116 120.597 120.500 -0.030 0.000 2.140 117 R HA -0.241 4.097 4.340 -0.003 0.000 0.250 117 R C 1.386 177.682 176.300 -0.005 0.000 1.150 117 R CA 2.407 58.499 56.100 -0.013 0.000 0.966 117 R CB -1.151 29.153 30.300 0.006 0.000 0.869 117 R HN 0.341 nan 8.270 nan 0.000 0.445 118 D N -0.822 119.576 120.400 -0.003 0.000 2.349 118 D HA 0.320 4.958 4.640 -0.003 0.000 0.214 118 D C 0.290 176.586 176.300 -0.007 0.000 1.063 118 D CA 0.591 54.591 54.000 -0.000 0.000 0.847 118 D CB 0.146 40.946 40.800 0.001 0.000 0.933 118 D HN 0.695 nan 8.370 nan 0.000 0.513 119 A N 0.773 123.583 122.820 -0.016 0.000 2.511 119 A HA 0.245 4.563 4.320 -0.003 0.000 0.242 119 A C 0.510 178.100 177.584 0.011 0.000 1.069 119 A CA -0.158 51.866 52.037 -0.022 0.000 0.763 119 A CB 0.510 19.481 19.000 -0.049 0.000 1.001 119 A HN -0.009 nan 8.150 nan 0.000 0.498 120 V N 3.378 123.300 119.914 0.013 0.000 2.530 120 V HA 0.212 4.330 4.120 -0.003 0.000 0.282 120 V C 0.147 176.329 176.094 0.147 0.000 1.048 120 V CA -0.177 62.169 62.300 0.076 0.000 0.997 120 V CB 1.040 32.857 31.823 -0.011 0.000 0.987 120 V HN 0.753 nan 8.190 nan 0.000 0.477 121 L N 6.699 128.079 121.223 0.262 0.000 2.265 121 L HA 0.598 4.936 4.340 -0.003 0.000 0.289 121 L C -0.728 176.342 176.870 0.333 0.000 1.033 121 L CA -0.132 54.844 54.840 0.226 0.000 0.814 121 L CB 1.242 43.399 42.059 0.163 0.000 1.203 121 L HN 0.617 nan 8.230 nan 0.000 0.423 122 L N 6.634 127.976 121.223 0.199 0.000 2.287 122 L HA 0.588 4.926 4.340 -0.003 0.000 0.287 122 L C -1.035 175.757 176.870 -0.131 0.000 1.022 122 L CA -0.205 54.668 54.840 0.055 0.000 0.814 122 L CB 1.622 43.703 42.059 0.037 0.000 1.217 122 L HN 0.408 nan 8.230 nan 0.000 0.420 123 V N 6.092 125.916 119.914 -0.151 0.000 2.370 123 V HA 0.340 4.459 4.120 -0.003 0.000 0.279 123 V C -0.385 175.636 176.094 -0.122 0.000 1.029 123 V CA -0.276 61.970 62.300 -0.089 0.000 0.870 123 V CB 0.859 32.656 31.823 -0.044 0.000 0.984 123 V HN 0.489 nan 8.190 nan 0.000 0.451 124 F N 3.605 123.560 119.950 0.008 0.000 2.375 124 F HA 0.532 5.057 4.527 -0.004 0.000 0.362 124 F C 0.844 176.628 175.800 -0.026 0.000 1.129 124 F CA -1.063 56.923 58.000 -0.022 0.000 1.154 124 F CB 1.047 40.047 39.000 -0.001 0.000 1.205 124 F HN 0.535 nan 8.300 nan 0.000 0.513 125 A N 4.068 126.975 122.820 0.144 0.000 2.807 125 A HA 0.275 4.593 4.320 -0.003 0.000 0.307 125 A C 0.331 177.945 177.584 0.050 0.000 1.532 125 A CA -0.369 51.708 52.037 0.066 0.000 1.215 125 A CB -0.730 18.279 19.000 0.014 0.000 1.127 125 A HN 0.651 nan 8.150 nan 0.000 0.543 126 N N 1.278 120.004 118.700 0.043 0.000 2.463 126 N HA 0.277 5.015 4.740 -0.003 0.000 0.270 126 N C 0.131 175.635 175.510 -0.009 0.000 1.205 126 N CA -0.104 52.945 53.050 -0.002 0.000 0.974 126 N CB 0.329 38.804 38.487 -0.020 0.000 1.197 126 N HN 0.500 nan 8.380 nan 0.000 0.504 127 K N -0.127 120.259 120.400 -0.024 0.000 3.192 127 K HA -0.188 4.130 4.320 -0.003 0.000 0.278 127 K C 0.036 176.630 176.600 -0.011 0.000 1.164 127 K CA 0.242 56.518 56.287 -0.018 0.000 0.816 127 K CB -1.231 31.261 32.500 -0.015 0.000 1.256 127 K HN 0.619 nan 8.250 nan 0.000 0.497 128 Q N 0.938 120.732 119.800 -0.010 0.000 2.437 128 Q HA -0.123 4.215 4.340 -0.003 0.000 0.210 128 Q C 1.629 177.625 176.000 -0.005 0.000 0.972 128 Q CA 1.718 57.518 55.803 -0.005 0.000 0.903 128 Q CB -0.010 28.726 28.738 -0.002 0.000 0.967 128 Q HN 0.626 nan 8.270 nan 0.000 0.486 129 D N -0.778 119.616 120.400 -0.009 0.000 2.264 129 D HA -0.144 4.494 4.640 -0.003 0.000 0.208 129 D C 0.632 176.928 176.300 -0.006 0.000 0.966 129 D CA 0.381 54.377 54.000 -0.008 0.000 0.864 129 D CB -0.101 40.693 40.800 -0.011 0.000 0.933 129 D HN 0.205 nan 8.370 nan 0.000 0.499 130 M N 0.932 120.528 119.600 -0.006 0.000 2.217 130 M HA 0.146 4.624 4.480 -0.003 0.000 0.354 130 M C -1.504 174.794 176.300 -0.003 0.000 1.225 130 M CA -1.655 53.642 55.300 -0.005 0.000 1.137 130 M CB 1.085 33.682 32.600 -0.005 0.000 1.576 130 M HN -0.283 nan 8.290 nan 0.000 0.461 131 P HA -0.147 nan 4.420 nan 0.000 0.216 131 P C 0.592 177.892 177.300 -0.000 0.000 1.153 131 P CA 1.511 64.611 63.100 -0.001 0.000 0.858 131 P CB 0.060 31.759 31.700 -0.001 0.000 0.789 132 N N -0.935 117.764 118.700 -0.000 0.000 2.268 132 N HA 0.182 4.920 4.740 -0.003 0.000 0.204 132 N C -0.172 175.339 175.510 0.001 0.000 1.124 132 N CA -0.273 52.777 53.050 0.000 0.000 0.838 132 N CB -0.545 37.942 38.487 0.001 0.000 0.994 132 N HN -0.061 nan 8.380 nan 0.000 0.489 133 A N 0.754 123.574 122.820 0.000 0.000 2.565 133 A HA 0.004 4.322 4.320 -0.003 0.000 0.237 133 A C 0.602 178.187 177.584 0.001 0.000 1.053 133 A CA -0.087 51.951 52.037 0.001 0.000 0.755 133 A CB -0.203 18.797 19.000 -0.000 0.000 0.980 133 A HN 0.541 nan 8.150 nan 0.000 0.506 134 M N 4.259 123.861 119.600 0.002 0.000 2.217 134 M HA 0.231 4.709 4.480 -0.003 0.000 0.352 134 M C -2.197 174.103 176.300 0.000 0.000 1.376 134 M CA -1.515 53.786 55.300 0.001 0.000 1.107 134 M CB 0.386 32.987 32.600 0.001 0.000 1.723 134 M HN 0.344 nan 8.290 nan 0.000 0.461 135 P HA -0.084 nan 4.420 nan 0.000 0.267 135 P C 0.566 177.865 177.300 -0.002 0.000 1.201 135 P CA -0.256 62.844 63.100 0.001 0.000 0.775 135 P CB 0.487 32.188 31.700 0.002 0.000 0.854 136 V N 1.999 121.912 119.914 -0.002 0.000 2.343 136 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 136 V C 2.319 178.411 176.094 -0.003 0.000 1.051 136 V CA 2.690 64.985 62.300 -0.008 0.000 1.036 136 V CB -1.419 30.396 31.823 -0.013 0.000 0.654 136 V HN 0.727 nan 8.190 nan 0.000 0.451 137 S N 0.035 115.738 115.700 0.005 0.000 2.359 137 S HA -0.336 4.133 4.470 -0.003 0.000 0.224 137 S C 1.954 176.553 174.600 -0.002 0.000 1.035 137 S CA 1.964 60.170 58.200 0.010 0.000 1.018 137 S CB -0.589 62.618 63.200 0.012 0.000 0.876 137 S HN 0.736 nan 8.310 nan 0.000 0.448 138 E N 0.689 120.886 120.200 -0.004 0.000 2.051 138 E HA -0.153 4.196 4.350 -0.003 0.000 0.192 138 E C 2.104 178.693 176.600 -0.019 0.000 0.991 138 E CA 1.205 57.600 56.400 -0.009 0.000 0.799 138 E CB -0.233 29.464 29.700 -0.004 0.000 0.748 138 E HN 0.455 nan 8.360 nan 0.000 0.449 139 L N 0.973 122.184 121.223 -0.020 0.000 2.046 139 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 139 L C 2.258 179.091 176.870 -0.062 0.000 1.077 139 L CA 2.162 56.984 54.840 -0.030 0.000 0.747 139 L CB -0.949 41.098 42.059 -0.019 0.000 0.896 139 L HN 0.105 nan 8.230 nan 0.000 0.432 140 T N -0.059 114.456 114.554 -0.064 0.000 2.720 140 T HA -0.212 4.136 4.350 -0.003 0.000 0.268 140 T C 1.758 176.373 174.700 -0.142 0.000 1.037 140 T CA 1.798 63.831 62.100 -0.112 0.000 1.144 140 T CB -1.055 67.796 68.868 -0.028 0.000 0.864 140 T HN 0.742 nan 8.240 nan 0.000 0.444 141 D N 1.835 122.185 120.400 -0.083 0.000 2.084 141 D HA -0.115 4.523 4.640 -0.003 0.000 0.194 141 D C 2.106 178.370 176.300 -0.060 0.000 0.990 141 D CA 1.364 55.320 54.000 -0.073 0.000 0.826 141 D CB -0.553 40.228 40.800 -0.032 0.000 0.971 141 D HN 0.417 nan 8.370 nan 0.000 0.453 142 K N -0.399 119.972 120.400 -0.050 0.000 2.152 142 K HA 0.014 4.332 4.320 -0.003 0.000 0.206 142 K C 2.301 178.859 176.600 -0.070 0.000 1.048 142 K CA 0.726 56.988 56.287 -0.042 0.000 0.933 142 K CB -0.163 32.319 32.500 -0.030 0.000 0.721 142 K HN 0.391 nan 8.250 nan 0.000 0.447 143 L N -0.136 121.018 121.223 -0.115 0.000 2.552 143 L HA 0.014 4.352 4.340 -0.003 0.000 0.227 143 L C 1.147 177.898 176.870 -0.200 0.000 1.146 143 L CA 0.526 55.261 54.840 -0.175 0.000 0.858 143 L CB -0.312 41.609 42.059 -0.230 0.000 0.969 143 L HN 0.424 nan 8.230 nan 0.000 0.451 144 G N -0.030 108.680 108.800 -0.151 0.000 2.147 144 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.244 144 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.244 144 G C 0.748 175.520 174.900 -0.213 0.000 1.005 144 G CA 0.305 45.367 45.100 -0.064 0.000 0.713 144 G HN 0.328 nan 8.290 nan 0.000 0.515 145 L N 0.298 121.257 121.223 -0.440 0.000 2.217 145 L HA -0.071 4.268 4.340 -0.003 0.000 0.211 145 L C 3.135 179.651 176.870 -0.589 0.000 1.107 145 L CA 1.789 56.150 54.840 -0.799 0.000 0.783 145 L CB -0.574 40.616 42.059 -1.449 0.000 0.919 145 L HN 0.547 nan 8.230 nan 0.000 0.442 146 Q N -2.205 117.364 119.800 -0.386 0.000 2.437 146 Q HA -0.141 4.198 4.340 -0.003 0.000 0.210 146 Q C 1.559 177.408 176.000 -0.251 0.000 0.972 146 Q CA 1.092 56.781 55.803 -0.190 0.000 0.903 146 Q CB -1.059 27.539 28.738 -0.234 0.000 0.967 146 Q HN 0.654 nan 8.270 nan 0.000 0.486 147 H N -0.245 118.808 119.070 -0.028 0.000 2.553 147 H HA 0.399 4.954 4.556 -0.003 0.000 0.265 147 H C 0.653 175.979 175.328 -0.004 0.000 0.964 147 H CA -0.174 55.865 56.048 -0.014 0.000 1.156 147 H CB 0.160 29.896 29.762 -0.043 0.000 1.411 147 H HN 0.339 nan 8.280 nan 0.000 0.558 148 L N 2.149 123.408 121.223 0.061 0.000 2.416 148 L HA 0.197 4.535 4.340 -0.003 0.000 0.272 148 L C 0.483 177.434 176.870 0.135 0.000 1.161 148 L CA 0.194 55.072 54.840 0.064 0.000 0.845 148 L CB 0.690 42.743 42.059 -0.010 0.000 1.119 148 L HN -0.045 nan 8.230 nan 0.000 0.464 149 R N 1.518 122.079 120.500 0.100 0.000 2.562 149 R HA 0.291 4.629 4.340 -0.003 0.000 0.298 149 R C 0.447 176.800 176.300 0.089 0.000 0.961 149 R CA -0.231 55.926 56.100 0.095 0.000 0.881 149 R CB 1.753 32.092 30.300 0.066 0.000 1.159 149 R HN 0.801 nan 8.270 nan 0.000 0.450 150 S N 0.200 115.952 115.700 0.087 0.000 3.581 150 S HA -0.252 4.216 4.470 -0.003 0.000 0.354 150 S C -0.109 174.547 174.600 0.092 0.000 1.059 150 S CA 1.175 59.419 58.200 0.073 0.000 1.060 150 S CB -1.057 62.171 63.200 0.047 0.000 0.908 150 S HN 0.724 nan 8.310 nan 0.000 0.475 151 R N 0.599 121.191 120.500 0.154 0.000 2.534 151 R HA 0.632 4.970 4.340 -0.003 0.000 0.301 151 R C -0.595 175.873 176.300 0.280 0.000 0.961 151 R CA -0.087 56.133 56.100 0.201 0.000 0.871 151 R CB 1.554 31.986 30.300 0.220 0.000 1.170 151 R HN 0.283 nan 8.270 nan 0.000 0.446 152 T N 5.995 120.679 114.554 0.215 0.000 2.780 152 T HA 0.440 4.789 4.350 -0.003 0.000 0.294 152 T C -0.939 174.017 174.700 0.426 0.000 0.949 152 T CA -0.096 62.130 62.100 0.210 0.000 1.074 152 T CB 0.038 68.981 68.868 0.125 0.000 0.910 152 T HN 0.553 nan 8.240 nan 0.000 0.501 153 W N 3.469 124.949 121.300 0.300 0.000 3.118 153 W HA 0.660 5.319 4.660 -0.001 0.000 0.328 153 W C -2.512 174.012 176.519 0.009 0.000 1.239 153 W CA -1.371 56.107 57.345 0.220 0.000 1.176 153 W CB 1.094 30.588 29.460 0.057 0.000 1.433 153 W HN 0.516 nan 8.180 nan 0.000 0.562 154 Y N 1.188 121.392 120.300 -0.161 0.000 2.482 154 Y HA 0.521 5.070 4.550 -0.002 0.000 0.334 154 Y C -1.920 173.858 175.900 -0.203 0.000 1.091 154 Y CA -1.429 56.324 58.100 -0.579 0.000 1.027 154 Y CB 1.596 38.928 38.460 -1.880 0.000 1.306 154 Y HN 0.352 nan 8.280 nan 0.000 0.446 155 V N 6.219 125.884 119.914 -0.416 0.000 2.350 155 V HA 0.392 4.510 4.120 -0.003 0.000 0.276 155 V C -0.600 174.955 176.094 -0.898 0.000 1.028 155 V CA -0.564 61.451 62.300 -0.475 0.000 0.860 155 V CB 1.188 32.934 31.823 -0.129 0.000 0.990 155 V HN 0.699 nan 8.190 nan 0.000 0.453 156 Q N 4.264 123.644 119.800 -0.700 0.000 2.325 156 Q HA 0.675 5.014 4.340 -0.003 0.000 0.262 156 Q C -0.137 175.822 176.000 -0.068 0.000 0.968 156 Q CA -0.249 55.282 55.803 -0.454 0.000 0.877 156 Q CB 1.588 30.259 28.738 -0.112 0.000 1.253 156 Q HN 0.937 nan 8.270 nan 0.000 0.448 157 A N 3.667 126.461 122.820 -0.044 0.000 2.520 157 A HA 0.515 4.833 4.320 -0.003 0.000 0.245 157 A C -0.044 177.561 177.584 0.036 0.000 1.072 157 A CA 0.630 52.672 52.037 0.009 0.000 0.761 157 A CB -0.170 18.836 19.000 0.010 0.000 1.004 157 A HN 0.865 nan 8.150 nan 0.000 0.499 158 T N -1.342 113.219 114.554 0.011 0.000 2.900 158 T HA 0.490 4.838 4.350 -0.003 0.000 0.303 158 T C -0.883 173.785 174.700 -0.053 0.000 1.142 158 T CA -0.549 61.525 62.100 -0.043 0.000 1.007 158 T CB 1.271 70.036 68.868 -0.172 0.000 1.156 158 T HN 1.384 nan 8.240 nan 0.000 0.490 159 C N 2.760 122.021 119.300 -0.065 0.000 2.653 159 C HA 0.801 5.259 4.460 -0.003 0.000 0.291 159 C C 1.746 176.686 174.990 -0.082 0.000 1.064 159 C CA 0.110 59.093 59.018 -0.058 0.000 1.469 159 C CB -1.061 26.660 27.740 -0.031 0.000 1.861 159 C HN 1.166 nan 8.230 nan 0.000 0.434 160 A N 3.434 126.186 122.820 -0.113 0.000 1.972 160 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 160 A C 2.208 179.743 177.584 -0.082 0.000 1.169 160 A CA 2.558 54.513 52.037 -0.138 0.000 0.635 160 A CB -0.743 18.164 19.000 -0.155 0.000 0.810 160 A HN 1.100 nan 8.150 nan 0.000 0.446 161 T N -2.088 112.433 114.554 -0.054 0.000 2.821 161 T HA -0.187 4.161 4.350 -0.003 0.000 0.267 161 T C 1.815 176.503 174.700 -0.020 0.000 1.046 161 T CA 1.576 63.658 62.100 -0.029 0.000 1.139 161 T CB -0.354 68.500 68.868 -0.023 0.000 0.871 161 T HN 0.624 nan 8.240 nan 0.000 0.454 162 Q N 0.679 120.465 119.800 -0.023 0.000 2.269 162 Q HA 0.311 4.649 4.340 -0.003 0.000 0.201 162 Q C 2.045 178.039 176.000 -0.010 0.000 0.946 162 Q CA 0.632 56.427 55.803 -0.014 0.000 0.877 162 Q CB 0.022 28.753 28.738 -0.012 0.000 0.963 162 Q HN 0.769 nan 8.270 nan 0.000 0.472 163 G N 0.576 109.361 108.800 -0.025 0.000 2.213 163 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.226 163 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.226 163 G C 0.270 175.177 174.900 0.012 0.000 0.992 163 G CA 0.115 45.210 45.100 -0.008 0.000 0.632 163 G HN 0.299 nan 8.290 nan 0.000 0.511 164 T N 0.978 115.531 114.554 -0.001 0.000 2.908 164 T HA 0.432 4.781 4.350 -0.003 0.000 0.301 164 T C 1.756 176.466 174.700 0.016 0.000 1.019 164 T CA 1.736 63.847 62.100 0.017 0.000 1.152 164 T CB 0.980 69.852 68.868 0.007 0.000 0.966 164 T HN 2.003 nan 8.240 nan 0.000 0.540 165 G N 2.083 110.928 108.800 0.076 0.000 2.253 165 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.251 165 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.251 165 G C 0.905 175.922 174.900 0.195 0.000 0.998 165 G CA 0.322 45.497 45.100 0.125 0.000 0.621 165 G HN 0.647 nan 8.290 nan 0.000 0.524 166 L N -1.010 120.283 121.223 0.116 0.000 2.027 166 L HA 0.036 4.375 4.340 -0.003 0.000 0.206 166 L C 2.396 179.570 176.870 0.507 0.000 1.074 166 L CA 1.836 56.750 54.840 0.122 0.000 0.745 166 L CB -0.614 41.418 42.059 -0.046 0.000 0.898 166 L HN 0.342 nan 8.230 nan 0.000 0.433 167 Y N 0.994 121.533 120.300 0.399 0.000 2.181 167 Y HA -0.336 4.212 4.550 -0.004 0.000 0.288 167 Y C 2.505 178.530 175.900 0.209 0.000 1.146 167 Y CA 1.897 60.123 58.100 0.210 0.000 1.164 167 Y CB -0.064 38.308 38.460 -0.146 0.000 0.982 167 Y HN 0.229 nan 8.280 nan 0.000 0.515 168 D N -0.480 120.188 120.400 0.447 0.000 2.104 168 D HA -0.180 4.458 4.640 -0.003 0.000 0.194 168 D C 2.336 178.906 176.300 0.449 0.000 0.994 168 D CA 1.756 55.989 54.000 0.388 0.000 0.830 168 D CB -0.788 40.202 40.800 0.317 0.000 0.959 168 D HN 0.469 nan 8.370 nan 0.000 0.452 169 G N 0.376 109.503 108.800 0.545 0.000 2.404 169 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.215 169 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.215 169 G C 1.951 177.176 174.900 0.541 0.000 1.174 169 G CA 0.634 46.106 45.100 0.619 0.000 0.780 169 G HN 0.367 nan 8.290 nan 0.000 0.537 170 L N 0.297 121.804 121.223 0.472 0.000 2.141 170 L HA -0.015 4.323 4.340 -0.003 0.000 0.209 170 L C 2.459 179.405 176.870 0.127 0.000 1.094 170 L CA 0.933 55.979 54.840 0.343 0.000 0.763 170 L CB -0.309 41.949 42.059 0.330 0.000 0.908 170 L HN 0.130 nan 8.230 nan 0.000 0.437 171 D N -0.291 120.142 120.400 0.056 0.000 2.097 171 D HA -0.254 4.384 4.640 -0.003 0.000 0.195 171 D C 1.898 178.383 176.300 0.309 0.000 0.989 171 D CA 1.098 55.145 54.000 0.077 0.000 0.827 171 D CB -0.123 40.772 40.800 0.158 0.000 0.966 171 D HN 0.334 nan 8.370 nan 0.000 0.456 172 W N 0.788 122.174 121.300 0.143 0.000 2.318 172 W HA -0.219 4.438 4.660 -0.005 0.000 0.313 172 W C 2.103 178.699 176.519 0.129 0.000 1.221 172 W CA 1.564 58.954 57.345 0.076 0.000 1.266 172 W CB -0.700 28.734 29.460 -0.044 0.000 1.150 172 W HN 0.110 nan 8.180 nan 0.000 0.496 173 L N 0.611 121.999 121.223 0.275 0.000 2.046 173 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 173 L C 2.701 179.569 176.870 -0.002 0.000 1.077 173 L CA 2.652 57.519 54.840 0.044 0.000 0.747 173 L CB -1.507 40.747 42.059 0.325 0.000 0.896 173 L HN 0.074 nan 8.230 nan 0.000 0.432 174 S N -1.410 114.383 115.700 0.156 0.000 2.359 174 S HA -0.272 4.196 4.470 -0.003 0.000 0.224 174 S C 1.996 176.534 174.600 -0.103 0.000 1.035 174 S CA 1.692 59.964 58.200 0.119 0.000 1.018 174 S CB -0.423 62.734 63.200 -0.071 0.000 0.876 174 S HN 0.734 nan 8.310 nan 0.000 0.448 175 H N 0.981 119.969 119.070 -0.136 0.000 2.353 175 H HA 0.052 4.607 4.556 -0.002 0.000 0.300 175 H C 2.406 177.579 175.328 -0.258 0.000 1.090 175 H CA 1.726 57.666 56.048 -0.180 0.000 1.327 175 H CB -0.061 29.588 29.762 -0.189 0.000 1.383 175 H HN 0.352 nan 8.280 nan 0.000 0.508 176 E N 0.385 120.383 120.200 -0.336 0.000 2.153 176 E HA -0.092 4.256 4.350 -0.003 0.000 0.194 176 E C 1.464 177.922 176.600 -0.236 0.000 0.988 176 E CA 0.772 56.926 56.400 -0.410 0.000 0.811 176 E CB 0.040 29.271 29.700 -0.781 0.000 0.746 176 E HN 0.504 nan 8.360 nan 0.000 0.466 177 L N 1.209 122.322 121.223 -0.183 0.000 2.700 177 L HA 0.078 4.416 4.340 -0.003 0.000 0.234 177 L C 2.008 178.829 176.870 -0.082 0.000 1.156 177 L CA 0.028 54.796 54.840 -0.119 0.000 0.946 177 L CB -0.021 41.970 42.059 -0.112 0.000 1.216 177 L HN 0.018 nan 8.230 nan 0.000 0.493 178 S N -0.391 115.256 115.700 -0.088 0.000 2.423 178 S HA -0.144 4.324 4.470 -0.003 0.000 0.231 178 S C 1.554 176.122 174.600 -0.053 0.000 1.014 178 S CA 0.725 58.881 58.200 -0.074 0.000 0.965 178 S CB -0.164 62.975 63.200 -0.101 0.000 0.785 178 S HN 0.431 nan 8.310 nan 0.000 0.495 179 K N 1.814 122.182 120.400 -0.052 0.000 2.469 179 K HA 0.156 4.474 4.320 -0.003 0.000 0.201 179 K C 0.850 177.428 176.600 -0.037 0.000 1.028 179 K CA -0.351 55.913 56.287 -0.039 0.000 1.170 179 K CB 0.125 32.603 32.500 -0.036 0.000 0.874 179 K HN 0.591 nan 8.250 nan 0.000 0.507 180 R N 0.000 120.474 120.500 -0.044 0.000 2.786 180 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 180 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 180 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535