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 1z38_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE XXXXXERQNS FQNMMKIALE AAIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.079 52.037 0.069 0.000 0.836 1 A CB 0.000 19.053 19.000 0.088 0.000 0.831 2 T N -2.983 111.641 114.554 0.117 0.000 2.907 2 T HA 0.640 4.990 4.350 -0.001 0.000 0.290 2 T C -2.606 172.100 174.700 0.011 0.000 1.066 2 T CA -1.091 61.059 62.100 0.084 0.000 1.012 2 T CB 1.702 70.675 68.868 0.174 0.000 1.184 2 T HN -0.112 nan 8.240 nan 0.000 0.522 3 P HA 0.068 nan 4.420 nan 0.000 0.225 3 P C 0.186 177.164 177.300 -0.537 0.000 1.148 3 P CA 1.042 63.926 63.100 -0.360 0.000 0.779 3 P CB -0.084 31.305 31.700 -0.519 0.000 0.780 4 H N -3.869 115.221 119.070 0.033 0.000 3.078 4 H HA 0.321 4.876 4.556 -0.002 0.000 0.263 4 H C 0.011 175.426 175.328 0.145 0.000 1.177 4 H CA -0.355 55.731 56.048 0.064 0.000 1.128 4 H CB 0.054 29.786 29.762 -0.050 0.000 1.623 4 H HN 0.022 nan 8.280 nan 0.000 0.592 5 N N 0.239 119.070 118.700 0.219 0.000 2.500 5 N HA 0.111 4.850 4.740 -0.001 0.000 0.291 5 N C 0.283 175.921 175.510 0.213 0.000 1.092 5 N CA -0.058 53.124 53.050 0.220 0.000 0.890 5 N CB 1.180 39.806 38.487 0.231 0.000 1.466 5 N HN 0.125 nan 8.380 nan 0.000 0.507 6 S N 1.491 117.281 115.700 0.150 0.000 2.528 6 S HA 0.214 4.684 4.470 -0.001 0.000 0.219 6 S C 0.956 175.646 174.600 0.150 0.000 0.985 6 S CA -0.297 57.973 58.200 0.118 0.000 0.914 6 S CB 0.167 63.401 63.200 0.056 0.000 0.776 6 S HN 0.586 nan 8.310 nan 0.000 0.526 7 A N 2.111 125.050 122.820 0.199 0.000 2.366 7 A HA 0.479 4.799 4.320 -0.001 0.000 0.250 7 A C 0.428 178.274 177.584 0.437 0.000 1.099 7 A CA -0.542 51.628 52.037 0.221 0.000 0.794 7 A CB 0.138 19.212 19.000 0.124 0.000 1.056 7 A HN 0.680 nan 8.150 nan 0.000 0.499 8 Q N -0.319 119.690 119.800 0.347 0.000 2.359 8 Q HA 0.621 4.960 4.340 -0.001 0.000 0.275 8 Q C -1.066 175.120 176.000 0.311 0.000 1.082 8 Q CA -1.091 54.873 55.803 0.267 0.000 0.849 8 Q CB 1.163 29.970 28.738 0.116 0.000 1.377 8 Q HN 0.377 nan 8.270 nan 0.000 0.452 9 V N 1.363 121.338 119.914 0.102 0.000 2.539 9 V HA 0.216 4.336 4.120 -0.001 0.000 0.300 9 V C 1.311 177.497 176.094 0.153 0.000 1.019 9 V CA 1.629 63.990 62.300 0.102 0.000 1.160 9 V CB -0.542 31.271 31.823 -0.017 0.000 0.901 9 V HN 1.146 nan 8.190 nan 0.000 0.481 10 G N 3.655 112.585 108.800 0.216 0.000 2.253 10 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.209 10 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.209 10 G C 0.445 175.417 174.900 0.120 0.000 0.997 10 G CA 0.198 45.385 45.100 0.144 0.000 0.640 10 G HN 0.647 nan 8.290 nan 0.000 0.496 11 D N -0.016 120.465 120.400 0.135 0.000 2.224 11 D HA 0.197 4.837 4.640 -0.001 0.000 0.205 11 D C 0.665 176.841 176.300 -0.206 0.000 0.965 11 D CA 0.579 54.547 54.000 -0.054 0.000 0.852 11 D CB -0.007 40.718 40.800 -0.124 0.000 0.947 11 D HN 0.388 nan 8.370 nan 0.000 0.494 12 F N 0.359 120.334 119.950 0.042 0.000 2.422 12 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 12 F C 0.883 176.705 175.800 0.037 0.000 1.095 12 F CA -1.249 56.750 58.000 -0.001 0.000 1.038 12 F CB 1.060 40.021 39.000 -0.065 0.000 1.156 12 F HN -0.240 nan 8.300 nan 0.000 0.483 13 A N 1.929 124.873 122.820 0.206 0.000 2.310 13 A HA 0.200 4.520 4.320 -0.001 0.000 0.260 13 A C 1.204 178.881 177.584 0.155 0.000 1.112 13 A CA -0.119 52.004 52.037 0.143 0.000 0.804 13 A CB 0.066 19.132 19.000 0.110 0.000 1.081 13 A HN 0.928 nan 8.150 nan 0.000 0.499 14 E N -0.792 119.479 120.200 0.119 0.000 2.427 14 E HA 0.012 4.362 4.350 -0.001 0.000 0.196 14 E C -0.236 176.425 176.600 0.103 0.000 1.028 14 E CA 1.034 57.502 56.400 0.114 0.000 0.864 14 E CB -0.120 29.639 29.700 0.099 0.000 0.813 14 E HN 0.360 nan 8.360 nan 0.000 0.514 15 T N 1.324 115.932 114.554 0.091 0.000 2.792 15 T HA 0.470 4.819 4.350 -0.001 0.000 0.280 15 T C -0.975 173.762 174.700 0.062 0.000 0.990 15 T CA -0.672 61.470 62.100 0.070 0.000 0.960 15 T CB 2.001 70.901 68.868 0.055 0.000 0.939 15 T HN -0.058 nan 8.240 nan 0.000 0.439 16 V N 4.672 124.607 119.914 0.037 0.000 2.588 16 V HA 0.497 4.616 4.120 -0.001 0.000 0.304 16 V C -0.377 175.717 176.094 -0.000 0.000 1.042 16 V CA -0.965 61.350 62.300 0.025 0.000 0.877 16 V CB 1.887 33.699 31.823 -0.019 0.000 0.996 16 V HN 0.743 nan 8.190 nan 0.000 0.425 17 L N 5.231 126.451 121.223 -0.005 0.000 2.307 17 L HA 0.669 5.008 4.340 -0.001 0.000 0.282 17 L C -0.334 176.528 176.870 -0.015 0.000 1.051 17 L CA -0.214 54.608 54.840 -0.029 0.000 0.804 17 L CB 1.489 43.504 42.059 -0.074 0.000 1.197 17 L HN 0.525 nan 8.230 nan 0.000 0.431 18 M N 3.507 123.110 119.600 0.006 0.000 2.446 18 M HA 0.539 5.019 4.480 -0.001 0.000 0.294 18 M C -0.980 175.326 176.300 0.009 0.000 1.158 18 M CA -0.559 54.757 55.300 0.027 0.000 0.899 18 M CB 2.573 35.261 32.600 0.146 0.000 1.687 18 M HN 0.739 nan 8.290 nan 0.000 0.455 19 C N -1.106 118.058 119.300 -0.226 0.000 3.090 19 C HA 0.846 5.305 4.460 -0.001 0.000 0.305 19 C C 1.219 175.702 174.990 -0.844 0.000 1.292 19 C CA -0.412 58.406 59.018 -0.333 0.000 1.482 19 C CB 0.800 28.479 27.740 -0.102 0.000 1.897 19 C HN 1.070 nan 8.230 nan 0.000 0.469 20 G N -0.130 108.257 108.800 -0.689 0.000 2.421 20 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.216 20 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.216 20 G C 0.396 175.140 174.900 -0.260 0.000 1.171 20 G CA 1.261 46.064 45.100 -0.495 0.000 0.775 20 G HN 0.925 nan 8.290 nan 0.000 0.543 21 D N 0.818 121.122 120.400 -0.159 0.000 2.346 21 D HA 0.207 4.846 4.640 -0.001 0.000 0.260 21 D C -1.353 174.887 176.300 -0.099 0.000 1.252 21 D CA -2.121 51.819 54.000 -0.099 0.000 0.895 21 D CB 1.664 42.425 40.800 -0.064 0.000 1.097 21 D HN 0.016 nan 8.370 nan 0.000 0.489 22 P HA -0.061 nan 4.420 nan 0.000 0.218 22 P C 1.563 178.854 177.300 -0.015 0.000 1.149 22 P CA 0.732 63.799 63.100 -0.055 0.000 0.817 22 P CB 0.280 31.955 31.700 -0.042 0.000 0.785 23 L N -1.386 119.822 121.223 -0.024 0.000 2.217 23 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 23 L C 2.614 179.463 176.870 -0.034 0.000 1.107 23 L CA 0.917 55.745 54.840 -0.020 0.000 0.783 23 L CB -0.437 41.604 42.059 -0.030 0.000 0.919 23 L HN -0.111 nan 8.230 nan 0.000 0.442 24 R N 0.900 121.373 120.500 -0.043 0.000 2.090 24 R HA -0.030 4.309 4.340 -0.001 0.000 0.228 24 R C 2.214 178.513 176.300 -0.002 0.000 1.110 24 R CA 1.420 57.497 56.100 -0.039 0.000 0.973 24 R CB -0.405 29.878 30.300 -0.029 0.000 0.869 24 R HN 0.245 nan 8.270 nan 0.000 0.440 25 A N 0.684 123.498 122.820 -0.009 0.000 1.930 25 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 25 A C 2.074 179.646 177.584 -0.019 0.000 1.175 25 A CA 1.578 53.618 52.037 0.006 0.000 0.627 25 A CB -0.493 18.515 19.000 0.013 0.000 0.815 25 A HN 0.389 nan 8.150 nan 0.000 0.443 26 K N -0.682 119.705 120.400 -0.022 0.000 2.062 26 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 26 K C 1.921 178.401 176.600 -0.200 0.000 1.051 26 K CA 1.354 57.547 56.287 -0.157 0.000 0.941 26 K CB -0.267 32.234 32.500 0.002 0.000 0.719 26 K HN 0.329 nan 8.250 nan 0.000 0.440 27 L N 1.776 122.947 121.223 -0.086 0.000 2.017 27 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 27 L C 1.988 178.860 176.870 0.004 0.000 1.073 27 L CA 1.573 56.380 54.840 -0.055 0.000 0.745 27 L CB -0.334 41.702 42.059 -0.038 0.000 0.894 27 L HN 0.231 nan 8.230 nan 0.000 0.432 28 I N -0.351 120.261 120.570 0.069 0.000 2.208 28 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 28 I C 2.561 178.754 176.117 0.126 0.000 1.097 28 I CA 1.290 62.711 61.300 0.202 0.000 1.363 28 I CB -0.628 37.430 38.000 0.096 0.000 1.051 28 I HN 0.405 nan 8.210 nan 0.000 0.413 29 A N 0.194 122.965 122.820 -0.082 0.000 1.930 29 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 29 A C 2.208 179.695 177.584 -0.161 0.000 1.175 29 A CA 1.995 53.922 52.037 -0.184 0.000 0.627 29 A CB -0.441 18.215 19.000 -0.573 0.000 0.815 29 A HN 0.412 nan 8.150 nan 0.000 0.443 30 E N -0.588 119.499 120.200 -0.189 0.000 2.158 30 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 30 E C 1.860 178.401 176.600 -0.098 0.000 0.982 30 E CA 1.750 58.066 56.400 -0.140 0.000 0.823 30 E CB -0.299 29.314 29.700 -0.145 0.000 0.766 30 E HN 0.485 nan 8.360 nan 0.000 0.468 31 T N -0.915 113.584 114.554 -0.092 0.000 2.939 31 T HA -0.009 4.340 4.350 -0.001 0.000 0.254 31 T C 0.789 175.289 174.700 -0.334 0.000 1.041 31 T CA 1.136 63.091 62.100 -0.241 0.000 1.142 31 T CB -0.231 68.430 68.868 -0.346 0.000 0.874 31 T HN 0.221 nan 8.240 nan 0.000 0.452 32 Y N 0.279 120.587 120.300 0.014 0.000 2.442 32 Y HA 0.483 5.032 4.550 -0.001 0.000 0.250 32 Y C 0.702 176.677 175.900 0.126 0.000 1.113 32 Y CA -0.484 57.659 58.100 0.072 0.000 1.273 32 Y CB 0.190 38.662 38.460 0.021 0.000 1.138 32 Y HN 0.044 nan 8.280 nan 0.000 0.522 33 L N 0.884 122.219 121.223 0.187 0.000 2.344 33 L HA 0.410 4.749 4.340 -0.001 0.000 0.272 33 L C -0.198 176.721 176.870 0.081 0.000 1.035 33 L CA -0.957 53.973 54.840 0.150 0.000 0.807 33 L CB 1.243 43.357 42.059 0.093 0.000 1.237 33 L HN -0.065 nan 8.230 nan 0.000 0.442 34 E N 1.610 121.856 120.200 0.077 0.000 2.166 34 E HA 0.221 4.570 4.350 -0.001 0.000 0.275 34 E C -0.511 176.108 176.600 0.032 0.000 0.941 34 E CA -0.406 56.016 56.400 0.037 0.000 0.784 34 E CB 1.292 31.007 29.700 0.024 0.000 1.115 34 E HN 0.562 nan 8.360 nan 0.000 0.399 35 N N 1.432 120.144 118.700 0.020 0.000 2.758 35 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 35 N C -2.376 173.156 175.510 0.037 0.000 1.076 35 N CA -0.123 52.941 53.050 0.022 0.000 0.696 35 N CB -0.787 37.711 38.487 0.019 0.000 0.979 35 N HN 0.322 nan 8.380 nan 0.000 0.550 36 P HA 0.026 nan 4.420 nan 0.000 0.267 36 P C -0.630 176.761 177.300 0.152 0.000 1.209 36 P CA 0.700 63.848 63.100 0.081 0.000 0.763 36 P CB 0.992 32.692 31.700 -0.000 0.000 0.816 37 K N 3.675 124.165 120.400 0.150 0.000 2.274 37 K HA 0.314 4.633 4.320 -0.001 0.000 0.262 37 K C -0.566 176.043 176.600 0.015 0.000 0.961 37 K CA -1.125 55.215 56.287 0.088 0.000 0.833 37 K CB 0.963 33.464 32.500 0.001 0.000 1.102 37 K HN 0.268 nan 8.250 nan 0.000 0.436 38 L N 6.481 127.630 121.223 -0.123 0.000 2.530 38 L HA 0.044 4.383 4.340 -0.001 0.000 0.273 38 L C 0.431 177.084 176.870 -0.361 0.000 1.141 38 L CA 0.475 54.983 54.840 -0.554 0.000 0.905 38 L CB 0.995 42.743 42.059 -0.517 0.000 1.202 38 L HN 0.609 nan 8.230 nan 0.000 0.473 39 V N 1.412 121.075 119.914 -0.418 0.000 3.661 39 V HA 0.458 4.577 4.120 -0.001 0.000 0.271 39 V C 0.314 176.239 176.094 -0.282 0.000 1.315 39 V CA 0.343 62.421 62.300 -0.371 0.000 1.072 39 V CB -0.462 31.001 31.823 -0.599 0.000 0.830 39 V HN 0.878 nan 8.190 nan 0.000 0.443 40 N N 0.662 119.212 118.700 -0.250 0.000 2.554 40 N HA 0.289 5.029 4.740 -0.001 0.000 0.271 40 N C -1.014 174.428 175.510 -0.112 0.000 1.081 40 N CA -0.145 52.848 53.050 -0.095 0.000 0.994 40 N CB 1.383 39.912 38.487 0.069 0.000 1.641 40 N HN 0.153 nan 8.380 nan 0.000 0.511 41 N N 2.714 121.372 118.700 -0.070 0.000 2.307 41 N HA 0.136 4.876 4.740 -0.001 0.000 0.248 41 N C -0.948 174.561 175.510 -0.002 0.000 1.322 41 N CA -0.166 52.848 53.050 -0.060 0.000 0.861 41 N CB 0.849 39.284 38.487 -0.086 0.000 1.303 41 N HN 0.185 nan 8.380 nan 0.000 0.498 42 V N 1.859 121.794 119.914 0.036 0.000 2.599 42 V HA 0.019 4.139 4.120 -0.001 0.000 0.300 42 V C 1.075 177.223 176.094 0.090 0.000 1.034 42 V CA 0.568 62.907 62.300 0.065 0.000 1.115 42 V CB 0.515 32.397 31.823 0.098 0.000 0.934 42 V HN 0.514 nan 8.190 nan 0.000 0.485 43 R N 2.841 123.385 120.500 0.074 0.000 3.758 43 R HA -0.205 4.134 4.340 -0.001 0.000 0.299 43 R C 1.186 177.521 176.300 0.059 0.000 1.182 43 R CA 0.615 56.765 56.100 0.084 0.000 0.809 43 R CB -1.922 28.467 30.300 0.148 0.000 1.249 43 R HN 1.529 nan 8.270 nan 0.000 0.497 44 G N 0.426 109.245 108.800 0.032 0.000 2.283 44 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.280 44 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.280 44 G C 0.604 175.503 174.900 -0.002 0.000 1.029 44 G CA 0.348 45.454 45.100 0.011 0.000 0.840 44 G HN 0.403 nan 8.290 nan 0.000 0.505 45 I N -0.255 120.309 120.570 -0.011 0.000 2.916 45 I HA 0.037 4.207 4.170 -0.001 0.000 0.267 45 I C 1.416 177.487 176.117 -0.076 0.000 1.263 45 I CA 0.928 62.182 61.300 -0.078 0.000 1.471 45 I CB -0.218 37.695 38.000 -0.146 0.000 1.089 45 I HN 0.462 nan 8.210 nan 0.000 0.468 46 Q N 0.709 120.483 119.800 -0.044 0.000 2.453 46 Q HA -0.156 4.184 4.340 -0.001 0.000 0.330 46 Q C 0.350 176.352 176.000 0.004 0.000 1.417 46 Q CA 0.950 56.751 55.803 -0.003 0.000 0.902 46 Q CB -2.416 26.419 28.738 0.161 0.000 1.154 46 Q HN 0.592 nan 8.270 nan 0.000 0.395 47 G N 0.900 109.626 108.800 -0.124 0.000 2.338 47 G HA2 0.448 4.407 3.960 -0.001 0.000 0.295 47 G HA3 0.448 4.407 3.960 -0.001 0.000 0.295 47 G C -0.692 174.063 174.900 -0.240 0.000 1.132 47 G CA -0.221 44.867 45.100 -0.020 0.000 0.922 47 G HN 0.180 nan 8.290 nan 0.000 0.427 48 Y N 0.437 120.704 120.300 -0.054 0.000 2.587 48 Y HA 0.682 5.231 4.550 -0.001 0.000 0.337 48 Y C 0.608 176.431 175.900 -0.128 0.000 1.065 48 Y CA -0.666 57.373 58.100 -0.101 0.000 1.126 48 Y CB 2.918 41.350 38.460 -0.045 0.000 1.279 48 Y HN 0.421 nan 8.280 nan 0.000 0.489 49 T N 0.957 115.534 114.554 0.038 0.000 2.991 49 T HA 0.665 5.015 4.350 -0.001 0.000 0.303 49 T C -0.204 174.517 174.700 0.036 0.000 1.015 49 T CA -0.658 61.433 62.100 -0.015 0.000 1.007 49 T CB 1.456 70.236 68.868 -0.148 0.000 1.034 49 T HN 0.980 nan 8.240 nan 0.000 0.446 50 G N 1.504 110.337 108.800 0.054 0.000 2.896 50 G HA2 0.818 4.778 3.960 -0.001 0.000 0.247 50 G HA3 0.818 4.778 3.960 -0.001 0.000 0.247 50 G C -0.943 173.999 174.900 0.069 0.000 1.187 50 G CA -0.353 44.782 45.100 0.058 0.000 0.837 50 G HN 0.910 nan 8.290 nan 0.000 0.559 51 T N -2.942 111.663 114.554 0.084 0.000 2.916 51 T HA 0.634 4.983 4.350 -0.001 0.000 0.305 51 T C -1.840 172.956 174.700 0.162 0.000 1.119 51 T CA -0.541 61.620 62.100 0.101 0.000 1.008 51 T CB 2.165 71.068 68.868 0.058 0.000 1.129 51 T HN 0.829 nan 8.240 nan 0.000 0.480 52 Y N 1.730 122.047 120.300 0.029 0.000 2.326 52 Y HA 0.458 5.007 4.550 -0.001 0.000 0.329 52 Y C 0.326 176.241 175.900 0.025 0.000 0.973 52 Y CA -0.722 57.398 58.100 0.034 0.000 1.162 52 Y CB 1.105 39.587 38.460 0.036 0.000 1.147 52 Y HN 0.958 nan 8.280 nan 0.000 0.456 53 K N 4.770 124.930 120.400 -0.400 0.000 3.077 53 K HA -0.260 4.060 4.320 -0.001 0.000 0.264 53 K C 0.929 177.468 176.600 -0.102 0.000 1.008 53 K CA 0.979 57.091 56.287 -0.292 0.000 0.740 53 K CB -1.616 30.673 32.500 -0.351 0.000 1.273 53 K HN 1.303 nan 8.250 nan 0.000 0.477 54 G N -0.658 108.109 108.800 -0.055 0.000 2.267 54 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 54 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 54 G C 0.031 174.943 174.900 0.020 0.000 0.998 54 G CA 0.692 45.785 45.100 -0.012 0.000 0.620 54 G HN 0.178 nan 8.290 nan 0.000 0.529 55 K N 1.378 121.805 120.400 0.044 0.000 2.172 55 K HA 0.496 4.815 4.320 -0.001 0.000 0.276 55 K C -2.514 174.137 176.600 0.086 0.000 1.013 55 K CA -2.254 54.073 56.287 0.067 0.000 0.913 55 K CB 1.303 33.851 32.500 0.080 0.000 1.055 55 K HN 0.057 nan 8.250 nan 0.000 0.461 56 P HA 0.163 nan 4.420 nan 0.000 0.265 56 P C -0.478 176.872 177.300 0.084 0.000 1.193 56 P CA 0.157 63.299 63.100 0.071 0.000 0.765 56 P CB 0.448 32.185 31.700 0.061 0.000 0.823 57 I N 1.206 121.826 120.570 0.084 0.000 2.743 57 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 57 I C -1.235 174.931 176.117 0.082 0.000 1.343 57 I CA -0.311 61.038 61.300 0.082 0.000 1.038 57 I CB 1.733 39.779 38.000 0.078 0.000 1.311 57 I HN 0.165 nan 8.210 nan 0.000 0.426 58 S N 5.318 121.080 115.700 0.103 0.000 2.568 58 S HA 0.761 5.230 4.470 -0.001 0.000 0.302 58 S C -1.142 173.532 174.600 0.122 0.000 1.082 58 S CA -0.594 57.688 58.200 0.137 0.000 1.009 58 S CB 2.309 65.679 63.200 0.282 0.000 1.069 58 S HN 0.492 nan 8.310 nan 0.000 0.500 59 V N 3.712 123.709 119.914 0.139 0.000 2.760 59 V HA 0.839 4.958 4.120 -0.001 0.000 0.309 59 V C -1.158 175.016 176.094 0.134 0.000 1.077 59 V CA -0.556 61.801 62.300 0.096 0.000 0.910 59 V CB 1.782 33.637 31.823 0.054 0.000 1.008 59 V HN 0.983 nan 8.190 nan 0.000 0.424 60 M N 4.502 124.132 119.600 0.049 0.000 2.534 60 M HA 0.701 5.180 4.480 -0.001 0.000 0.280 60 M C -0.175 176.045 176.300 -0.134 0.000 1.217 60 M CA -0.142 55.154 55.300 -0.007 0.000 0.893 60 M CB 2.123 34.717 32.600 -0.010 0.000 1.730 60 M HN 0.867 nan 8.290 nan 0.000 0.483 61 G N 0.155 108.831 108.800 -0.206 0.000 2.599 61 G HA2 0.429 4.388 3.960 -0.001 0.000 0.264 61 G HA3 0.429 4.388 3.960 -0.001 0.000 0.264 61 G C -0.451 174.184 174.900 -0.441 0.000 1.200 61 G CA 0.039 44.949 45.100 -0.317 0.000 0.896 61 G HN 1.022 nan 8.290 nan 0.000 0.536 62 H N -2.156 116.752 119.070 -0.270 0.000 3.297 62 H HA 0.445 5.001 4.556 -0.001 0.000 0.254 62 H C 0.919 176.252 175.328 0.009 0.000 1.192 62 H CA -0.189 55.714 56.048 -0.243 0.000 1.058 62 H CB -0.437 29.273 29.762 -0.088 0.000 1.777 62 H HN 1.372 nan 8.280 nan 0.000 0.696 63 G N 1.008 109.866 108.800 0.097 0.000 2.804 63 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.230 63 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.230 63 G C -0.383 174.656 174.900 0.232 0.000 1.386 63 G CA -0.117 45.077 45.100 0.157 0.000 0.875 63 G HN 0.419 nan 8.290 nan 0.000 0.557 64 M N 0.925 120.604 119.600 0.131 0.000 2.336 64 M HA 0.595 5.074 4.480 -0.001 0.000 0.342 64 M C 0.597 176.938 176.300 0.069 0.000 1.128 64 M CA 0.558 55.923 55.300 0.107 0.000 1.016 64 M CB 1.558 34.187 32.600 0.049 0.000 1.665 64 M HN 2.502 nan 8.290 nan 0.000 0.445 65 G N 1.326 110.150 108.800 0.040 0.000 2.697 65 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 65 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 65 G C -0.320 174.548 174.900 -0.053 0.000 1.179 65 G CA -1.084 44.011 45.100 -0.008 0.000 0.765 65 G HN 0.648 nan 8.290 nan 0.000 0.649 66 L N 1.756 122.926 121.223 -0.087 0.000 2.042 66 L HA 0.032 4.372 4.340 -0.001 0.000 0.210 66 L C 0.470 177.282 176.870 -0.096 0.000 1.076 66 L CA 3.001 57.771 54.840 -0.117 0.000 0.749 66 L CB -0.996 40.984 42.059 -0.131 0.000 0.893 66 L HN 0.542 nan 8.230 nan 0.000 0.432 67 P HA -0.158 nan 4.420 nan 0.000 0.216 67 P C 2.012 179.254 177.300 -0.096 0.000 1.150 67 P CA 1.543 64.597 63.100 -0.077 0.000 0.837 67 P CB 0.060 31.726 31.700 -0.056 0.000 0.786 68 S N -0.976 114.689 115.700 -0.058 0.000 2.338 68 S HA -0.130 4.339 4.470 -0.001 0.000 0.218 68 S C 1.862 176.466 174.600 0.007 0.000 1.032 68 S CA 0.908 59.092 58.200 -0.026 0.000 0.999 68 S CB -1.021 62.235 63.200 0.092 0.000 0.905 68 S HN -0.001 nan 8.310 nan 0.000 0.439 69 I N 0.752 121.324 120.570 0.004 0.000 2.454 69 I HA -0.162 4.008 4.170 -0.001 0.000 0.254 69 I C 2.041 178.118 176.117 -0.066 0.000 1.156 69 I CA 0.974 62.255 61.300 -0.032 0.000 1.433 69 I CB -0.238 37.576 38.000 -0.309 0.000 1.082 69 I HN 0.419 nan 8.210 nan 0.000 0.432 70 C N 0.629 119.869 119.300 -0.101 0.000 2.435 70 C HA -0.120 4.339 4.460 -0.001 0.000 0.279 70 C C 2.545 177.458 174.990 -0.128 0.000 1.321 70 C CA 0.734 59.696 59.018 -0.094 0.000 1.752 70 C CB -0.851 26.835 27.740 -0.089 0.000 1.959 70 C HN 0.514 nan 8.230 nan 0.000 0.500 71 I N -0.672 119.754 120.570 -0.240 0.000 2.163 71 I HA -0.197 3.973 4.170 -0.001 0.000 0.240 71 I C 2.288 178.178 176.117 -0.378 0.000 1.081 71 I CA 1.759 62.819 61.300 -0.401 0.000 1.353 71 I CB -0.477 37.067 38.000 -0.760 0.000 1.054 71 I HN 0.278 nan 8.210 nan 0.000 0.407 72 Y N 0.741 120.924 120.300 -0.195 0.000 2.181 72 Y HA -0.198 4.351 4.550 -0.000 0.000 0.288 72 Y C 2.626 178.385 175.900 -0.235 0.000 1.146 72 Y CA 1.209 59.195 58.100 -0.190 0.000 1.164 72 Y CB -1.049 37.323 38.460 -0.146 0.000 0.982 72 Y HN 0.114 nan 8.280 nan 0.000 0.515 73 A N 0.052 122.828 122.820 -0.074 0.000 1.877 73 A HA -0.260 4.060 4.320 -0.001 0.000 0.216 73 A C 2.171 179.606 177.584 -0.248 0.000 1.186 73 A CA 1.897 53.795 52.037 -0.231 0.000 0.620 73 A CB -0.844 18.098 19.000 -0.098 0.000 0.822 73 A HN 0.504 nan 8.150 nan 0.000 0.443 74 E N 0.050 120.196 120.200 -0.090 0.000 2.110 74 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 74 E C 1.845 178.333 176.600 -0.187 0.000 0.988 74 E CA 1.607 57.959 56.400 -0.079 0.000 0.804 74 E CB -0.182 29.536 29.700 0.029 0.000 0.745 74 E HN 0.737 nan 8.360 nan 0.000 0.458 75 E N 0.127 120.258 120.200 -0.115 0.000 2.106 75 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 75 E C 2.229 178.832 176.600 0.004 0.000 0.984 75 E CA 0.927 57.310 56.400 -0.029 0.000 0.806 75 E CB -0.030 29.711 29.700 0.068 0.000 0.750 75 E HN 0.358 nan 8.360 nan 0.000 0.458 76 L N -0.082 121.053 121.223 -0.147 0.000 2.056 76 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 76 L C 2.255 179.023 176.870 -0.171 0.000 1.078 76 L CA 1.067 55.779 54.840 -0.214 0.000 0.749 76 L CB -0.360 41.401 42.059 -0.496 0.000 0.901 76 L HN 0.166 nan 8.230 nan 0.000 0.433 77 Y N -1.146 119.022 120.300 -0.219 0.000 2.220 77 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 77 Y C 3.012 178.691 175.900 -0.368 0.000 1.129 77 Y CA 1.171 59.094 58.100 -0.295 0.000 1.161 77 Y CB -0.753 37.436 38.460 -0.452 0.000 0.997 77 Y HN 0.077 nan 8.280 nan 0.000 0.522 78 S N -1.104 114.361 115.700 -0.392 0.000 2.348 78 S HA -0.119 4.350 4.470 -0.001 0.000 0.219 78 S C 2.025 176.573 174.600 -0.086 0.000 1.033 78 S CA 1.926 59.981 58.200 -0.242 0.000 0.974 78 S CB -0.425 62.640 63.200 -0.224 0.000 0.868 78 S HN 0.458 nan 8.310 nan 0.000 0.459 79 T N -0.044 114.433 114.554 -0.128 0.000 2.983 79 T HA 0.155 4.505 4.350 -0.001 0.000 0.250 79 T C 0.873 175.352 174.700 -0.368 0.000 1.037 79 T CA 0.717 62.657 62.100 -0.268 0.000 1.142 79 T CB -0.297 68.314 68.868 -0.428 0.000 0.876 79 T HN 0.485 nan 8.240 nan 0.000 0.455 80 Y N 1.470 121.754 120.300 -0.027 0.000 2.461 80 Y HA 0.265 4.815 4.550 -0.001 0.000 0.277 80 Y C 0.681 176.603 175.900 0.037 0.000 1.182 80 Y CA -0.465 57.647 58.100 0.021 0.000 1.276 80 Y CB -0.022 38.433 38.460 -0.009 0.000 1.087 80 Y HN -0.095 nan 8.280 nan 0.000 0.519 81 K N -0.945 119.518 120.400 0.105 0.000 3.016 81 K HA -0.182 4.138 4.320 -0.001 0.000 0.262 81 K C -0.227 176.461 176.600 0.147 0.000 1.043 81 K CA 0.379 56.734 56.287 0.114 0.000 0.761 81 K CB -2.454 30.103 32.500 0.095 0.000 1.230 81 K HN 0.172 nan 8.250 nan 0.000 0.485 82 V N 1.312 121.315 119.914 0.149 0.000 2.843 82 V HA -0.028 4.091 4.120 -0.001 0.000 0.305 82 V C 1.764 178.014 176.094 0.261 0.000 1.065 82 V CA 0.371 62.758 62.300 0.144 0.000 1.116 82 V CB 1.079 32.896 31.823 -0.010 0.000 0.968 82 V HN 0.184 nan 8.190 nan 0.000 0.487 83 K N 1.395 121.924 120.400 0.215 0.000 2.329 83 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 83 K C 0.411 177.157 176.600 0.244 0.000 1.085 83 K CA 0.591 57.001 56.287 0.205 0.000 0.961 83 K CB 0.589 33.163 32.500 0.122 0.000 0.971 83 K HN 0.687 nan 8.250 nan 0.000 0.502 84 T N 1.705 116.386 114.554 0.212 0.000 2.881 84 T HA 0.557 4.906 4.350 -0.001 0.000 0.290 84 T C -0.433 174.356 174.700 0.148 0.000 1.000 84 T CA -0.475 61.736 62.100 0.184 0.000 0.978 84 T CB 1.827 70.753 68.868 0.096 0.000 0.997 84 T HN -0.084 nan 8.240 nan 0.000 0.443 85 I N 3.778 124.453 120.570 0.175 0.000 2.418 85 I HA 0.477 4.646 4.170 -0.001 0.000 0.287 85 I C -0.690 175.484 176.117 0.096 0.000 1.008 85 I CA -0.793 60.557 61.300 0.083 0.000 1.104 85 I CB 1.598 39.616 38.000 0.029 0.000 1.264 85 I HN 0.476 nan 8.210 nan 0.000 0.438 86 I N 6.307 126.905 120.570 0.047 0.000 2.355 86 I HA 0.384 4.553 4.170 -0.001 0.000 0.288 86 I C 0.237 176.373 176.117 0.031 0.000 0.999 86 I CA -0.597 60.724 61.300 0.036 0.000 1.163 86 I CB 1.406 39.395 38.000 -0.019 0.000 1.316 86 I HN 0.490 nan 8.210 nan 0.000 0.454 87 R N 5.373 125.913 120.500 0.067 0.000 2.298 87 R HA 0.542 4.881 4.340 -0.001 0.000 0.310 87 R C -1.248 175.050 176.300 -0.002 0.000 1.068 87 R CA -0.288 55.853 56.100 0.069 0.000 0.957 87 R CB 1.083 31.436 30.300 0.087 0.000 1.003 87 R HN 0.412 nan 8.270 nan 0.000 0.454 88 V N 4.120 124.023 119.914 -0.019 0.000 2.487 88 V HA 0.735 4.854 4.120 -0.001 0.000 0.298 88 V C 0.439 176.499 176.094 -0.056 0.000 1.028 88 V CA -0.139 62.096 62.300 -0.109 0.000 0.860 88 V CB 1.578 33.296 31.823 -0.175 0.000 0.991 88 V HN 1.070 nan 8.190 nan 0.000 0.427 89 G N 3.329 112.083 108.800 -0.077 0.000 2.500 89 G HA2 0.637 4.597 3.960 -0.001 0.000 0.299 89 G HA3 0.637 4.597 3.960 -0.001 0.000 0.299 89 G C -0.544 174.380 174.900 0.041 0.000 1.242 89 G CA 0.255 45.373 45.100 0.030 0.000 0.859 89 G HN 0.779 nan 8.290 nan 0.000 0.481 90 T N -2.667 111.946 114.554 0.099 0.000 2.950 90 T HA 0.748 5.097 4.350 -0.001 0.000 0.288 90 T C 0.094 174.853 174.700 0.099 0.000 1.035 90 T CA -0.036 62.127 62.100 0.105 0.000 1.028 90 T CB 1.157 70.109 68.868 0.139 0.000 1.109 90 T HN 2.112 nan 8.240 nan 0.000 0.514 91 C N -1.081 118.278 119.300 0.098 0.000 3.321 91 C HA 0.948 5.407 4.460 -0.001 0.000 0.329 91 C C 0.245 175.282 174.990 0.079 0.000 1.394 91 C CA -0.725 58.364 59.018 0.118 0.000 1.291 91 C CB 0.890 28.732 27.740 0.170 0.000 1.606 91 C HN 1.354 nan 8.230 nan 0.000 0.463 92 G N 0.832 109.660 108.800 0.046 0.000 2.370 92 G HA2 0.722 4.682 3.960 -0.001 0.000 0.317 92 G HA3 0.722 4.682 3.960 -0.001 0.000 0.317 92 G C 0.143 174.975 174.900 -0.113 0.000 1.162 92 G CA 0.252 45.328 45.100 -0.039 0.000 0.922 92 G HN 1.675 nan 8.290 nan 0.000 0.454 93 A N 2.371 125.051 122.820 -0.233 0.000 2.498 93 A HA 0.505 4.825 4.320 -0.001 0.000 0.239 93 A C 0.844 178.020 177.584 -0.680 0.000 1.068 93 A CA -0.024 51.754 52.037 -0.432 0.000 0.766 93 A CB 0.311 18.978 19.000 -0.555 0.000 1.003 93 A HN 0.679 nan 8.150 nan 0.000 0.497 94 I N 0.207 120.555 120.570 -0.369 0.000 3.534 94 I HA 0.065 4.234 4.170 -0.001 0.000 0.251 94 I C 0.788 176.907 176.117 0.003 0.000 1.136 94 I CA -0.138 61.052 61.300 -0.183 0.000 1.475 94 I CB -0.249 37.732 38.000 -0.033 0.000 1.526 94 I HN 0.658 nan 8.210 nan 0.000 0.454 95 D N 2.503 122.944 120.400 0.068 0.000 2.525 95 D HA -0.056 4.583 4.640 -0.001 0.000 0.235 95 D C 1.054 177.491 176.300 0.229 0.000 1.137 95 D CA 0.221 54.315 54.000 0.156 0.000 0.868 95 D CB 1.056 41.951 40.800 0.158 0.000 1.180 95 D HN 0.086 nan 8.370 nan 0.000 0.465 96 M N 2.512 122.228 119.600 0.193 0.000 2.446 96 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 96 M C 0.855 177.170 176.300 0.025 0.000 1.066 96 M CA 1.116 56.499 55.300 0.139 0.000 1.087 96 M CB -0.355 32.311 32.600 0.110 0.000 1.406 96 M HN 0.393 nan 8.290 nan 0.000 0.459 97 D N -0.107 120.300 120.400 0.012 0.000 2.339 97 D HA 0.136 4.775 4.640 -0.001 0.000 0.217 97 D C 0.475 176.643 176.300 -0.219 0.000 1.050 97 D CA 0.295 54.261 54.000 -0.057 0.000 0.856 97 D CB 0.929 41.743 40.800 0.023 0.000 0.922 97 D HN 0.195 nan 8.370 nan 0.000 0.518 98 I N 1.458 121.900 120.570 -0.213 0.000 2.385 98 I HA 0.187 4.357 4.170 -0.001 0.000 0.294 98 I C 0.509 176.440 176.117 -0.311 0.000 0.988 98 I CA -0.318 60.880 61.300 -0.170 0.000 1.265 98 I CB 1.134 39.115 38.000 -0.031 0.000 1.388 98 I HN -0.088 nan 8.210 nan 0.000 0.480 99 H N 2.908 122.076 119.070 0.164 0.000 2.834 99 H HA 0.339 4.894 4.556 -0.001 0.000 0.369 99 H C -0.288 175.111 175.328 0.119 0.000 1.174 99 H CA -0.626 55.530 56.048 0.180 0.000 1.165 99 H CB 1.667 31.510 29.762 0.135 0.000 1.820 99 H HN 0.392 nan 8.280 nan 0.000 0.558 100 T N 1.791 116.496 114.554 0.251 0.000 2.934 100 T HA 0.030 4.380 4.350 -0.001 0.000 0.306 100 T C 0.870 175.646 174.700 0.127 0.000 1.042 100 T CA 0.481 62.670 62.100 0.148 0.000 1.145 100 T CB 0.226 69.164 68.868 0.117 0.000 0.982 100 T HN 0.614 nan 8.240 nan 0.000 0.544 101 R N -0.331 120.228 120.500 0.099 0.000 3.224 101 R HA -0.119 4.221 4.340 -0.001 0.000 0.473 101 R C -0.493 175.850 176.300 0.071 0.000 0.599 101 R CA 0.771 56.921 56.100 0.084 0.000 1.436 101 R CB -1.267 29.080 30.300 0.078 0.000 2.091 101 R HN 0.574 nan 8.270 nan 0.000 0.386 102 D N 1.099 121.548 120.400 0.081 0.000 2.368 102 D HA 0.260 4.900 4.640 -0.001 0.000 0.240 102 D C 0.420 176.735 176.300 0.025 0.000 1.169 102 D CA 0.343 54.381 54.000 0.062 0.000 0.906 102 D CB 0.578 41.424 40.800 0.078 0.000 1.187 102 D HN 0.127 nan 8.370 nan 0.000 0.435 103 I N 1.125 121.697 120.570 0.002 0.000 2.377 103 I HA 0.220 4.389 4.170 -0.001 0.000 0.293 103 I C -0.356 175.734 176.117 -0.044 0.000 0.987 103 I CA -0.780 60.495 61.300 -0.042 0.000 1.185 103 I CB 1.657 39.622 38.000 -0.059 0.000 1.341 103 I HN -0.124 nan 8.210 nan 0.000 0.455 104 V N 7.403 127.263 119.914 -0.090 0.000 2.540 104 V HA 0.465 4.584 4.120 -0.001 0.000 0.302 104 V C -0.113 175.858 176.094 -0.205 0.000 1.035 104 V CA -0.530 61.722 62.300 -0.080 0.000 0.873 104 V CB 2.163 33.989 31.823 0.006 0.000 0.992 104 V HN 0.471 nan 8.190 nan 0.000 0.428 105 I N 4.911 125.432 120.570 -0.082 0.000 2.355 105 I HA 0.404 4.573 4.170 -0.001 0.000 0.288 105 I C -0.790 175.400 176.117 0.123 0.000 0.999 105 I CA -0.360 60.892 61.300 -0.080 0.000 1.163 105 I CB 1.174 39.149 38.000 -0.041 0.000 1.316 105 I HN 0.383 nan 8.210 nan 0.000 0.454 106 F N 4.221 124.219 119.950 0.081 0.000 2.467 106 F HA 0.129 4.655 4.527 -0.001 0.000 0.362 106 F C 1.818 177.676 175.800 0.097 0.000 1.090 106 F CA -0.922 57.155 58.000 0.129 0.000 1.202 106 F CB 0.689 39.832 39.000 0.238 0.000 1.113 106 F HN 0.517 nan 8.300 nan 0.000 0.541 107 T N -1.672 113.044 114.554 0.270 0.000 2.978 107 T HA 0.168 4.518 4.350 -0.001 0.000 0.262 107 T C 0.574 175.351 174.700 0.128 0.000 1.063 107 T CA 0.818 62.998 62.100 0.133 0.000 1.140 107 T CB -0.112 68.812 68.868 0.093 0.000 0.886 107 T HN 0.540 nan 8.240 nan 0.000 0.470 108 S N -0.323 115.504 115.700 0.212 0.000 2.661 108 S HA 0.754 5.223 4.470 -0.001 0.000 0.268 108 S C -1.764 172.957 174.600 0.202 0.000 1.162 108 S CA -0.772 57.595 58.200 0.278 0.000 0.817 108 S CB 1.348 64.635 63.200 0.146 0.000 1.141 108 S HN 1.026 nan 8.310 nan 0.000 0.477 109 A N -0.078 122.848 122.820 0.177 0.000 2.459 109 A HA 0.895 5.214 4.320 -0.001 0.000 0.296 109 A C 0.096 177.706 177.584 0.043 0.000 1.039 109 A CA -0.288 51.737 52.037 -0.019 0.000 0.698 109 A CB 1.115 19.990 19.000 -0.208 0.000 1.261 109 A HN 1.664 nan 8.150 nan 0.000 0.405 110 G N -0.296 108.597 108.800 0.154 0.000 2.522 110 G HA2 0.669 4.628 3.960 -0.001 0.000 0.304 110 G HA3 0.669 4.628 3.960 -0.001 0.000 0.304 110 G C -0.212 174.542 174.900 -0.244 0.000 1.210 110 G CA 0.152 45.365 45.100 0.188 0.000 0.960 110 G HN 1.267 nan 8.290 nan 0.000 0.497 111 T N -2.250 112.149 114.554 -0.259 0.000 2.830 111 T HA 0.292 4.642 4.350 -0.001 0.000 0.322 111 T C 0.019 174.591 174.700 -0.213 0.000 1.501 111 T CA -0.331 61.406 62.100 -0.605 0.000 1.036 111 T CB 0.948 69.593 68.868 -0.371 0.000 1.379 111 T HN 0.710 nan 8.240 nan 0.000 0.493 112 N N 1.041 119.619 118.700 -0.205 0.000 2.214 112 N HA 0.213 4.952 4.740 -0.001 0.000 0.214 112 N C 0.430 175.920 175.510 -0.033 0.000 1.132 112 N CA -0.656 52.409 53.050 0.025 0.000 0.856 112 N CB 0.728 39.311 38.487 0.161 0.000 1.020 112 N HN 0.325 nan 8.380 nan 0.000 0.509 113 S N 0.788 116.431 115.700 -0.095 0.000 2.632 113 S HA 0.149 4.618 4.470 -0.001 0.000 0.267 113 S C 0.837 175.411 174.600 -0.044 0.000 1.276 113 S CA -0.441 57.714 58.200 -0.075 0.000 0.998 113 S CB 1.756 64.889 63.200 -0.112 0.000 0.953 113 S HN 0.254 nan 8.310 nan 0.000 0.547 114 K N 2.149 122.529 120.400 -0.032 0.000 2.353 114 K HA 0.310 4.629 4.320 -0.001 0.000 0.195 114 K C 1.604 178.191 176.600 -0.021 0.000 1.031 114 K CA 0.030 56.307 56.287 -0.017 0.000 1.079 114 K CB -0.088 32.405 32.500 -0.011 0.000 0.857 114 K HN 0.689 nan 8.250 nan 0.000 0.535 115 I N 1.479 122.024 120.570 -0.041 0.000 2.151 115 I HA -0.399 3.771 4.170 -0.001 0.000 0.243 115 I C 1.443 177.531 176.117 -0.048 0.000 1.080 115 I CA 1.722 62.992 61.300 -0.050 0.000 1.339 115 I CB -0.294 37.660 38.000 -0.076 0.000 1.039 115 I HN 0.319 nan 8.210 nan 0.000 0.409 116 N N 0.003 118.669 118.700 -0.056 0.000 2.331 116 N HA -0.110 4.629 4.740 -0.001 0.000 0.180 116 N C 1.882 177.441 175.510 0.083 0.000 1.019 116 N CA 0.513 53.531 53.050 -0.053 0.000 0.881 116 N CB 0.003 38.444 38.487 -0.075 0.000 0.972 116 N HN 0.304 nan 8.380 nan 0.000 0.435 117 R N 0.673 121.218 120.500 0.076 0.000 2.115 117 R HA 0.041 4.380 4.340 -0.001 0.000 0.226 117 R C 2.007 178.341 176.300 0.056 0.000 1.100 117 R CA 0.742 56.898 56.100 0.094 0.000 0.980 117 R CB -0.167 30.162 30.300 0.048 0.000 0.875 117 R HN 0.270 nan 8.270 nan 0.000 0.445 118 I N 1.132 121.719 120.570 0.027 0.000 2.252 118 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 118 I C 2.136 178.273 176.117 0.033 0.000 1.102 118 I CA 1.409 62.716 61.300 0.012 0.000 1.385 118 I CB -0.150 37.848 38.000 -0.004 0.000 1.064 118 I HN 0.195 nan 8.210 nan 0.000 0.414 119 R N -0.084 120.448 120.500 0.053 0.000 2.275 119 R HA -0.004 4.336 4.340 -0.001 0.000 0.199 119 R C 1.260 177.699 176.300 0.231 0.000 0.989 119 R CA 0.634 56.783 56.100 0.081 0.000 1.016 119 R CB -0.285 30.020 30.300 0.008 0.000 0.918 119 R HN 0.258 nan 8.270 nan 0.000 0.473 120 F N 1.996 121.974 119.950 0.047 0.000 2.928 120 F HA 0.367 4.893 4.527 -0.001 0.000 0.337 120 F C -0.119 175.699 175.800 0.029 0.000 1.259 120 F CA -0.853 57.219 58.000 0.120 0.000 1.267 120 F CB 0.344 39.508 39.000 0.274 0.000 0.986 120 F HN -0.118 nan 8.300 nan 0.000 0.507 121 M N 1.378 120.926 119.600 -0.086 0.000 2.253 121 M HA -0.329 4.150 4.480 -0.001 0.000 0.199 121 M C 0.295 176.288 176.300 -0.512 0.000 0.342 121 M CA 1.265 56.396 55.300 -0.283 0.000 0.417 121 M CB -1.483 30.922 32.600 -0.324 0.000 1.338 121 M HN 0.461 nan 8.290 nan 0.000 0.920 122 D N -0.928 119.313 120.400 -0.264 0.000 3.012 122 D HA -0.177 4.463 4.640 -0.001 0.000 0.222 122 D C -0.221 175.934 176.300 -0.241 0.000 1.167 122 D CA 1.476 55.344 54.000 -0.220 0.000 0.854 122 D CB -0.197 40.472 40.800 -0.218 0.000 1.107 122 D HN 0.730 nan 8.370 nan 0.000 0.421 123 H N -0.324 118.742 119.070 -0.008 0.000 2.748 123 H HA 0.482 5.037 4.556 -0.002 0.000 0.315 123 H C -0.063 175.421 175.328 0.260 0.000 1.429 123 H CA -0.450 55.611 56.048 0.021 0.000 1.444 123 H CB 0.344 29.966 29.762 -0.234 0.000 1.827 123 H HN -0.062 nan 8.280 nan 0.000 0.754 124 D N 0.730 121.384 120.400 0.423 0.000 2.339 124 D HA 0.085 4.724 4.640 -0.001 0.000 0.241 124 D C -0.599 175.952 176.300 0.418 0.000 1.183 124 D CA 0.085 54.291 54.000 0.343 0.000 0.859 124 D CB -0.193 40.723 40.800 0.193 0.000 1.067 124 D HN 0.287 nan 8.370 nan 0.000 0.484 125 Y N 4.272 124.694 120.300 0.203 0.000 2.326 125 Y HA 0.350 4.898 4.550 -0.003 0.000 0.337 125 Y C -1.972 173.894 175.900 -0.058 0.000 1.023 125 Y CA -2.198 55.825 58.100 -0.128 0.000 1.143 125 Y CB 1.329 39.622 38.460 -0.278 0.000 1.183 125 Y HN 0.254 nan 8.280 nan 0.000 0.485 126 P HA 0.222 nan 4.420 nan 0.000 0.283 126 P C -1.098 176.361 177.300 0.265 0.000 1.412 126 P CA -0.223 62.936 63.100 0.098 0.000 0.912 126 P CB 0.810 32.493 31.700 -0.028 0.000 1.132 127 A N 3.946 126.961 122.820 0.324 0.000 2.535 127 A HA 0.306 4.625 4.320 -0.001 0.000 0.290 127 A C 0.433 178.284 177.584 0.445 0.000 1.270 127 A CA 0.393 52.650 52.037 0.367 0.000 0.937 127 A CB -0.754 18.355 19.000 0.182 0.000 1.096 127 A HN 0.480 nan 8.150 nan 0.000 0.534 128 T N 2.395 117.147 114.554 0.330 0.000 2.797 128 T HA 0.584 4.933 4.350 -0.001 0.000 0.279 128 T C 0.486 174.982 174.700 -0.339 0.000 0.991 128 T CA 0.159 62.312 62.100 0.088 0.000 0.979 128 T CB 1.571 70.454 68.868 0.025 0.000 0.943 128 T HN 0.951 nan 8.240 nan 0.000 0.444 129 A N 2.846 125.219 122.820 -0.745 0.000 2.445 129 A HA 0.494 4.813 4.320 -0.001 0.000 0.242 129 A C 0.701 178.022 177.584 -0.438 0.000 1.075 129 A CA -0.485 50.842 52.037 -1.183 0.000 0.777 129 A CB -0.014 18.514 19.000 -0.787 0.000 1.013 129 A HN 0.771 nan 8.150 nan 0.000 0.493 130 S N 1.247 116.747 115.700 -0.333 0.000 2.525 130 S HA 0.057 4.527 4.470 -0.001 0.000 0.285 130 S C 0.762 175.335 174.600 -0.045 0.000 1.283 130 S CA -0.131 58.000 58.200 -0.116 0.000 1.072 130 S CB -0.090 63.063 63.200 -0.078 0.000 0.867 130 S HN 0.650 nan 8.310 nan 0.000 0.492 131 F N 3.113 123.001 119.950 -0.103 0.000 2.154 131 F HA -0.199 4.327 4.527 -0.001 0.000 0.301 131 F C 1.684 177.450 175.800 -0.057 0.000 1.087 131 F CA 1.748 59.703 58.000 -0.074 0.000 1.274 131 F CB -0.180 38.786 39.000 -0.057 0.000 1.009 131 F HN 0.550 nan 8.300 nan 0.000 0.485 132 D N -0.215 120.141 120.400 -0.074 0.000 2.117 132 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 132 D C 2.534 178.726 176.300 -0.179 0.000 0.987 132 D CA 1.638 55.555 54.000 -0.138 0.000 0.829 132 D CB -0.525 40.257 40.800 -0.030 0.000 0.961 132 D HN 0.241 nan 8.370 nan 0.000 0.460 133 V N 0.637 120.470 119.914 -0.135 0.000 2.358 133 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 133 V C 2.665 178.664 176.094 -0.158 0.000 1.047 133 V CA 0.857 63.086 62.300 -0.118 0.000 1.035 133 V CB -0.385 31.388 31.823 -0.083 0.000 0.658 133 V HN 0.041 nan 8.190 nan 0.000 0.452 134 V N -0.891 118.901 119.914 -0.204 0.000 2.295 134 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 134 V C 2.563 178.503 176.094 -0.257 0.000 1.049 134 V CA 2.333 64.514 62.300 -0.198 0.000 1.024 134 V CB -0.804 30.911 31.823 -0.179 0.000 0.648 134 V HN 0.632 nan 8.190 nan 0.000 0.447 135 C N 0.199 119.242 119.300 -0.428 0.000 2.432 135 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 135 C C 3.119 177.981 174.990 -0.214 0.000 1.249 135 C CA 0.846 59.631 59.018 -0.389 0.000 1.725 135 C CB -1.369 26.041 27.740 -0.549 0.000 2.028 135 C HN 0.643 nan 8.230 nan 0.000 0.477 136 A N 0.102 122.815 122.820 -0.179 0.000 1.933 136 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 136 A C 2.104 179.630 177.584 -0.097 0.000 1.175 136 A CA 1.515 53.485 52.037 -0.112 0.000 0.628 136 A CB -0.569 18.378 19.000 -0.088 0.000 0.814 136 A HN 0.635 nan 8.150 nan 0.000 0.444 137 L N -0.747 120.411 121.223 -0.108 0.000 2.056 137 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 137 L C 2.499 179.318 176.870 -0.085 0.000 1.078 137 L CA 0.933 55.716 54.840 -0.095 0.000 0.749 137 L CB -0.457 41.544 42.059 -0.097 0.000 0.901 137 L HN 0.246 nan 8.230 nan 0.000 0.433 138 V N -0.444 119.415 119.914 -0.092 0.000 2.358 138 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 138 V C 2.058 178.116 176.094 -0.061 0.000 1.047 138 V CA 1.693 63.949 62.300 -0.072 0.000 1.035 138 V CB -0.495 31.282 31.823 -0.078 0.000 0.658 138 V HN 0.418 nan 8.190 nan 0.000 0.452 139 D N 0.628 120.986 120.400 -0.069 0.000 2.117 139 D HA -0.105 4.534 4.640 -0.001 0.000 0.198 139 D C 2.263 178.540 176.300 -0.038 0.000 0.982 139 D CA 1.613 55.583 54.000 -0.050 0.000 0.828 139 D CB -0.275 40.493 40.800 -0.053 0.000 0.967 139 D HN 0.430 nan 8.370 nan 0.000 0.464 140 A N 1.280 124.073 122.820 -0.045 0.000 1.908 140 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 140 A C 2.343 179.907 177.584 -0.033 0.000 1.181 140 A CA 2.320 54.336 52.037 -0.035 0.000 0.627 140 A CB -0.698 18.274 19.000 -0.047 0.000 0.818 140 A HN 0.244 nan 8.150 nan 0.000 0.445 141 A N -0.390 122.405 122.820 -0.042 0.000 1.902 141 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 141 A C 2.124 179.695 177.584 -0.023 0.000 1.181 141 A CA 1.804 53.820 52.037 -0.036 0.000 0.623 141 A CB -0.388 18.587 19.000 -0.041 0.000 0.818 141 A HN 0.551 nan 8.150 nan 0.000 0.443 142 K N -0.560 119.827 120.400 -0.022 0.000 2.057 142 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 142 K C 1.937 178.531 176.600 -0.009 0.000 1.050 142 K CA 1.255 57.534 56.287 -0.014 0.000 0.935 142 K CB -0.097 32.394 32.500 -0.016 0.000 0.715 142 K HN 0.349 nan 8.250 nan 0.000 0.439 143 E N 0.962 121.156 120.200 -0.010 0.000 2.106 143 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 143 E C 1.929 178.529 176.600 0.001 0.000 0.984 143 E CA 1.015 57.413 56.400 -0.004 0.000 0.806 143 E CB -0.087 29.612 29.700 -0.002 0.000 0.750 143 E HN 0.309 nan 8.360 nan 0.000 0.458 144 L N 0.539 121.761 121.223 -0.001 0.000 2.554 144 L HA 0.030 4.369 4.340 -0.001 0.000 0.226 144 L C 0.451 177.323 176.870 0.003 0.000 1.137 144 L CA -0.040 54.802 54.840 0.004 0.000 0.863 144 L CB -0.482 41.578 42.059 0.002 0.000 0.985 144 L HN 0.109 nan 8.230 nan 0.000 0.451 145 N N 1.003 119.703 118.700 -0.001 0.000 2.725 145 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 145 N C -0.594 174.916 175.510 0.001 0.000 1.031 145 N CA 0.444 53.494 53.050 0.000 0.000 0.720 145 N CB -1.168 37.321 38.487 0.003 0.000 0.930 145 N HN 0.329 nan 8.380 nan 0.000 0.543 146 I N 0.752 121.319 120.570 -0.005 0.000 2.330 146 I HA 0.332 4.501 4.170 -0.001 0.000 0.289 146 I C -1.803 174.310 176.117 -0.007 0.000 1.001 146 I CA -2.064 59.233 61.300 -0.005 0.000 1.193 146 I CB 1.360 39.352 38.000 -0.013 0.000 1.345 146 I HN 0.026 nan 8.210 nan 0.000 0.461 147 P HA 0.156 nan 4.420 nan 0.000 0.264 147 P C -0.924 176.376 177.300 -0.000 0.000 1.193 147 P CA 0.039 63.142 63.100 0.005 0.000 0.763 147 P CB 0.641 32.350 31.700 0.015 0.000 0.810 148 A N 2.817 125.635 122.820 -0.002 0.000 2.488 148 A HA 0.610 4.929 4.320 -0.001 0.000 0.298 148 A C -1.042 176.545 177.584 0.004 0.000 1.044 148 A CA -0.766 51.265 52.037 -0.009 0.000 0.693 148 A CB 1.234 20.216 19.000 -0.029 0.000 1.272 148 A HN 0.268 nan 8.150 nan 0.000 0.402 149 K N 0.577 120.985 120.400 0.014 0.000 2.172 149 K HA 0.614 4.933 4.320 -0.001 0.000 0.276 149 K C -0.701 175.925 176.600 0.044 0.000 1.013 149 K CA -0.247 56.059 56.287 0.032 0.000 0.913 149 K CB 1.639 34.167 32.500 0.047 0.000 1.055 149 K HN 0.387 nan 8.250 nan 0.000 0.461 150 V N 2.219 122.162 119.914 0.048 0.000 2.417 150 V HA 0.889 5.008 4.120 -0.001 0.000 0.291 150 V C 0.422 176.568 176.094 0.086 0.000 1.024 150 V CA -0.316 62.024 62.300 0.067 0.000 0.861 150 V CB 1.193 33.039 31.823 0.039 0.000 0.985 150 V HN 0.909 nan 8.190 nan 0.000 0.436 151 G N 4.011 112.895 108.800 0.140 0.000 2.323 151 G HA2 0.257 4.217 3.960 -0.001 0.000 0.291 151 G HA3 0.257 4.217 3.960 -0.001 0.000 0.291 151 G C -1.445 173.524 174.900 0.115 0.000 1.278 151 G CA -1.056 44.103 45.100 0.100 0.000 0.860 151 G HN 0.511 nan 8.290 nan 0.000 0.504 152 K N -0.041 120.341 120.400 -0.029 0.000 2.350 152 K HA 0.494 4.813 4.320 -0.001 0.000 0.279 152 K C 0.508 176.999 176.600 -0.181 0.000 1.027 152 K CA 0.406 56.605 56.287 -0.146 0.000 0.969 152 K CB 1.225 33.459 32.500 -0.444 0.000 0.954 152 K HN 0.713 nan 8.250 nan 0.000 0.474 153 G N 1.383 109.894 108.800 -0.481 0.000 2.644 153 G HA2 0.635 4.594 3.960 -0.001 0.000 0.307 153 G HA3 0.635 4.594 3.960 -0.001 0.000 0.307 153 G C -1.758 173.067 174.900 -0.125 0.000 1.250 153 G CA -0.517 44.047 45.100 -0.893 0.000 0.996 153 G HN 0.460 nan 8.290 nan 0.000 0.489 154 F N 0.471 120.276 119.950 -0.241 0.000 2.557 154 F HA 0.574 5.101 4.527 -0.001 0.000 0.316 154 F C -0.278 175.435 175.800 -0.146 0.000 1.141 154 F CA -0.868 57.046 58.000 -0.144 0.000 0.922 154 F CB 2.275 41.145 39.000 -0.217 0.000 1.194 154 F HN 0.296 nan 8.300 nan 0.000 0.443 155 S N 4.202 119.446 115.700 -0.760 0.000 2.423 155 S HA 0.310 4.779 4.470 -0.001 0.000 0.317 155 S C -0.040 174.095 174.600 -0.774 0.000 1.065 155 S CA -0.434 57.434 58.200 -0.553 0.000 1.111 155 S CB 1.015 63.969 63.200 -0.410 0.000 0.968 155 S HN 0.719 nan 8.310 nan 0.000 0.474 156 T N 1.357 115.657 114.554 -0.424 0.000 2.922 156 T HA 0.235 4.585 4.350 -0.001 0.000 0.285 156 T C 0.404 175.036 174.700 -0.112 0.000 1.005 156 T CA -0.549 61.414 62.100 -0.229 0.000 1.061 156 T CB 0.806 69.721 68.868 0.079 0.000 1.007 156 T HN 0.388 nan 8.240 nan 0.000 0.502 157 D N 1.572 121.935 120.400 -0.061 0.000 2.354 157 D HA 0.190 4.829 4.640 -0.001 0.000 0.209 157 D C -0.406 175.916 176.300 0.037 0.000 1.015 157 D CA 0.346 54.333 54.000 -0.021 0.000 0.867 157 D CB 0.216 41.002 40.800 -0.022 0.000 0.933 157 D HN 0.161 nan 8.370 nan 0.000 0.520 158 L N 1.166 122.423 121.223 0.057 0.000 2.366 158 L HA 0.224 4.563 4.340 -0.001 0.000 0.266 158 L C 0.586 177.504 176.870 0.080 0.000 1.010 158 L CA -0.686 54.211 54.840 0.095 0.000 0.879 158 L CB 0.653 42.765 42.059 0.089 0.000 1.228 158 L HN -0.126 nan 8.230 nan 0.000 0.439 159 F N 3.394 123.302 119.950 -0.070 0.000 2.091 159 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 159 F C 0.537 176.140 175.800 -0.329 0.000 1.103 159 F CA 1.490 59.352 58.000 -0.230 0.000 1.228 159 F CB 0.069 38.853 39.000 -0.361 0.000 0.984 159 F HN 0.355 nan 8.300 nan 0.000 0.477 160 Y N 1.481 121.913 120.300 0.220 0.000 2.751 160 Y HA 0.187 4.736 4.550 -0.001 0.000 0.333 160 Y C 0.118 176.045 175.900 0.045 0.000 1.122 160 Y CA -1.001 57.163 58.100 0.108 0.000 1.367 160 Y CB -0.580 37.978 38.460 0.163 0.000 1.242 160 Y HN -0.073 nan 8.280 nan 0.000 0.505 161 N N 4.179 122.918 118.700 0.064 0.000 2.420 161 N HA 0.101 4.840 4.740 -0.001 0.000 0.262 161 N C -1.731 173.809 175.510 0.050 0.000 1.144 161 N CA -1.646 51.431 53.050 0.044 0.000 0.952 161 N CB 1.383 39.862 38.487 -0.013 0.000 1.081 161 N HN 0.292 nan 8.380 nan 0.000 0.480 162 P HA -0.052 nan 4.420 nan 0.000 0.219 162 P C -0.328 176.982 177.300 0.018 0.000 1.150 162 P CA 1.031 64.155 63.100 0.040 0.000 0.814 162 P CB 0.269 31.992 31.700 0.039 0.000 0.787 163 Q N 0.103 119.907 119.800 0.006 0.000 2.664 163 Q HA 0.070 4.409 4.340 -0.001 0.000 0.223 163 Q C 0.936 176.918 176.000 -0.030 0.000 1.298 163 Q CA 0.188 55.983 55.803 -0.013 0.000 0.965 163 Q CB -0.185 28.540 28.738 -0.023 0.000 1.510 163 Q HN 0.306 nan 8.270 nan 0.000 0.567 164 T N -1.792 112.751 114.554 -0.018 0.000 2.929 164 T HA -0.164 4.185 4.350 -0.001 0.000 0.271 164 T C 1.210 175.888 174.700 -0.036 0.000 1.085 164 T CA 1.020 63.106 62.100 -0.023 0.000 1.125 164 T CB 0.124 68.989 68.868 -0.005 0.000 0.874 164 T HN 0.476 nan 8.240 nan 0.000 0.494 165 E N 0.196 120.373 120.200 -0.037 0.000 2.358 165 E HA 0.091 4.441 4.350 -0.001 0.000 0.195 165 E C 1.866 178.424 176.600 -0.070 0.000 1.010 165 E CA 0.189 56.565 56.400 -0.040 0.000 0.856 165 E CB -0.166 29.517 29.700 -0.028 0.000 0.795 165 E HN 0.335 nan 8.360 nan 0.000 0.504 166 L N 1.091 122.251 121.223 -0.105 0.000 2.079 166 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 166 L C 2.177 178.914 176.870 -0.222 0.000 1.081 166 L CA 1.827 56.555 54.840 -0.187 0.000 0.752 166 L CB -0.535 41.378 42.059 -0.243 0.000 0.896 166 L HN 0.021 nan 8.230 nan 0.000 0.433 167 A N -1.260 121.459 122.820 -0.168 0.000 1.883 167 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 167 A C 2.210 179.738 177.584 -0.092 0.000 1.186 167 A CA 1.825 53.776 52.037 -0.144 0.000 0.624 167 A CB -0.596 18.352 19.000 -0.087 0.000 0.822 167 A HN 0.575 nan 8.150 nan 0.000 0.444 168 Q N -0.728 119.037 119.800 -0.058 0.000 2.172 168 Q HA -0.009 4.330 4.340 -0.001 0.000 0.200 168 Q C 2.152 178.133 176.000 -0.032 0.000 0.964 168 Q CA 0.754 56.538 55.803 -0.032 0.000 0.855 168 Q CB -0.351 28.375 28.738 -0.020 0.000 0.918 168 Q HN 0.719 nan 8.270 nan 0.000 0.444 169 L N -0.052 121.148 121.223 -0.037 0.000 2.046 169 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 169 L C 2.260 179.189 176.870 0.098 0.000 1.077 169 L CA 1.026 55.885 54.840 0.032 0.000 0.747 169 L CB -0.154 41.906 42.059 0.001 0.000 0.896 169 L HN 0.296 nan 8.230 nan 0.000 0.432 170 M N -1.039 118.524 119.600 -0.061 0.000 2.319 170 M HA -0.188 4.292 4.480 -0.001 0.000 0.265 170 M C 1.783 178.184 176.300 0.167 0.000 1.068 170 M CA 1.335 56.624 55.300 -0.020 0.000 1.118 170 M CB -0.496 31.858 32.600 -0.409 0.000 1.395 170 M HN 0.274 nan 8.290 nan 0.000 0.435 171 N N 1.043 119.765 118.700 0.037 0.000 2.216 171 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 171 N C 1.393 176.806 175.510 -0.163 0.000 1.017 171 N CA 1.363 54.419 53.050 0.009 0.000 0.861 171 N CB 0.071 38.568 38.487 0.016 0.000 0.986 171 N HN 0.214 nan 8.380 nan 0.000 0.428 172 K N -1.079 119.214 120.400 -0.178 0.000 2.147 172 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 172 K C 0.854 177.069 176.600 -0.642 0.000 1.049 172 K CA 0.990 57.038 56.287 -0.399 0.000 0.936 172 K CB -0.154 32.145 32.500 -0.336 0.000 0.722 172 K HN 0.222 nan 8.250 nan 0.000 0.446 173 F N 0.211 120.060 119.950 -0.168 0.000 2.765 173 F HA 0.086 4.613 4.527 -0.000 0.000 0.302 173 F C 0.038 175.794 175.800 -0.073 0.000 1.111 173 F CA 0.212 58.174 58.000 -0.063 0.000 1.359 173 F CB -0.008 39.107 39.000 0.193 0.000 1.097 173 F HN 0.116 nan 8.300 nan 0.000 0.577 174 H N -1.663 117.516 119.070 0.182 0.000 2.839 174 H HA -0.194 4.361 4.556 -0.001 0.000 0.298 174 H C -0.155 175.201 175.328 0.047 0.000 1.224 174 H CA 0.076 56.177 56.048 0.088 0.000 1.144 174 H CB -2.440 27.332 29.762 0.017 0.000 1.372 174 H HN 0.107 nan 8.280 nan 0.000 0.408 175 F N 0.274 120.290 119.950 0.109 0.000 2.529 175 F HA -0.006 4.520 4.527 -0.002 0.000 0.365 175 F C 1.734 177.570 175.800 0.060 0.000 1.102 175 F CA -0.366 57.671 58.000 0.061 0.000 1.271 175 F CB 0.522 39.521 39.000 -0.001 0.000 1.120 175 F HN -0.048 nan 8.300 nan 0.000 0.579 176 L N 2.625 123.962 121.223 0.189 0.000 2.023 176 L HA 0.145 4.485 4.340 -0.001 0.000 0.205 176 L C 1.071 178.031 176.870 0.151 0.000 1.073 176 L CA 1.371 56.312 54.840 0.169 0.000 0.745 176 L CB -1.095 41.089 42.059 0.208 0.000 0.900 176 L HN 0.713 nan 8.230 nan 0.000 0.435 177 A N -2.255 120.687 122.820 0.203 0.000 2.568 177 A HA 0.700 5.019 4.320 -0.001 0.000 0.291 177 A C -1.567 176.120 177.584 0.171 0.000 1.159 177 A CA -0.483 51.653 52.037 0.165 0.000 0.679 177 A CB 1.139 20.278 19.000 0.231 0.000 1.285 177 A HN -0.235 nan 8.150 nan 0.000 0.428 178 V N 1.107 121.104 119.914 0.138 0.000 2.604 178 V HA 0.678 4.797 4.120 -0.001 0.000 0.305 178 V C -0.239 175.944 176.094 0.148 0.000 1.043 178 V CA -0.253 62.132 62.300 0.142 0.000 0.888 178 V CB 1.353 33.228 31.823 0.087 0.000 0.995 178 V HN 1.189 nan 8.190 nan 0.000 0.429 179 E N 3.907 124.188 120.200 0.134 0.000 2.359 179 E HA 0.673 5.022 4.350 -0.001 0.000 0.223 179 E C -0.663 175.962 176.600 0.042 0.000 0.877 179 E CA -0.866 55.614 56.400 0.134 0.000 0.887 179 E CB 1.382 31.214 29.700 0.221 0.000 1.890 179 E HN 0.349 nan 8.360 nan 0.000 0.419 180 M N -0.371 119.247 119.600 0.029 0.000 3.262 180 M HA 0.369 4.848 4.480 -0.001 0.000 0.450 180 M C -0.678 175.567 176.300 -0.091 0.000 1.524 180 M CA 0.168 55.447 55.300 -0.036 0.000 0.770 180 M CB 0.803 33.419 32.600 0.028 0.000 1.459 180 M HN 0.484 nan 8.290 nan 0.000 0.517 181 E N -0.992 119.127 120.200 -0.135 0.000 2.783 181 E HA 0.194 4.543 4.350 -0.001 0.000 0.205 181 E C 1.546 177.956 176.600 -0.316 0.000 0.955 181 E CA 0.321 56.583 56.400 -0.230 0.000 1.594 181 E CB 0.290 29.793 29.700 -0.328 0.000 1.686 181 E HN 0.085 nan 8.360 nan 0.000 0.902 182 S N 1.413 116.910 115.700 -0.337 0.000 2.378 182 S HA -0.318 4.152 4.470 -0.001 0.000 0.229 182 S C 2.131 176.201 174.600 -0.882 0.000 1.052 182 S CA 1.726 59.502 58.200 -0.707 0.000 1.084 182 S CB -0.555 62.338 63.200 -0.513 0.000 0.950 182 S HN 0.429 nan 8.310 nan 0.000 0.440 183 A N 0.904 123.413 122.820 -0.519 0.000 2.024 183 A HA 0.022 4.341 4.320 -0.001 0.000 0.220 183 A C 2.212 179.626 177.584 -0.283 0.000 1.164 183 A CA 1.830 53.656 52.037 -0.352 0.000 0.643 183 A CB -1.091 17.743 19.000 -0.276 0.000 0.806 183 A HN 0.562 nan 8.150 nan 0.000 0.451 184 G N -0.940 107.690 108.800 -0.284 0.000 2.441 184 G HA2 0.012 3.972 3.960 -0.001 0.000 0.212 184 G HA3 0.012 3.972 3.960 -0.001 0.000 0.212 184 G C 1.511 176.321 174.900 -0.150 0.000 1.164 184 G CA 0.594 45.575 45.100 -0.199 0.000 0.811 184 G HN 0.384 nan 8.290 nan 0.000 0.535 185 L N -0.148 120.961 121.223 -0.191 0.000 1.994 185 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 185 L C 2.767 179.749 176.870 0.187 0.000 1.071 185 L CA 1.500 56.322 54.840 -0.030 0.000 0.745 185 L CB -0.437 41.578 42.059 -0.074 0.000 0.892 185 L HN 0.295 nan 8.230 nan 0.000 0.431 186 F N 0.316 120.280 119.950 0.024 0.000 2.065 186 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 186 F C -0.028 175.775 175.800 0.005 0.000 1.112 186 F CA 0.781 58.804 58.000 0.038 0.000 1.212 186 F CB -1.901 37.130 39.000 0.051 0.000 0.975 186 F HN 0.241 nan 8.300 nan 0.000 0.476 187 P HA -0.150 nan 4.420 nan 0.000 0.218 187 P C 1.547 178.826 177.300 -0.034 0.000 1.149 187 P CA 1.384 64.397 63.100 -0.145 0.000 0.817 187 P CB -0.089 31.246 31.700 -0.609 0.000 0.785 188 I N -0.733 119.869 120.570 0.053 0.000 2.226 188 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 188 I C 2.274 178.494 176.117 0.172 0.000 1.100 188 I CA 1.367 62.769 61.300 0.171 0.000 1.374 188 I CB -0.761 37.389 38.000 0.250 0.000 1.057 188 I HN -0.069 nan 8.210 nan 0.000 0.413 189 A N 0.660 123.534 122.820 0.091 0.000 1.902 189 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 189 A C 1.933 179.433 177.584 -0.141 0.000 1.181 189 A CA 2.074 53.965 52.037 -0.242 0.000 0.623 189 A CB -0.587 18.380 19.000 -0.056 0.000 0.818 189 A HN 0.332 nan 8.150 nan 0.000 0.443 190 D N -0.375 120.018 120.400 -0.012 0.000 2.092 190 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 190 D C 1.830 178.111 176.300 -0.032 0.000 0.994 190 D CA 1.430 55.433 54.000 0.005 0.000 0.828 190 D CB -0.554 40.308 40.800 0.102 0.000 0.963 190 D HN 0.336 nan 8.370 nan 0.000 0.450 191 L N -0.321 120.876 121.223 -0.043 0.000 2.079 191 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 191 L C 1.455 178.136 176.870 -0.315 0.000 1.081 191 L CA 1.631 56.376 54.840 -0.158 0.000 0.752 191 L CB -0.502 41.445 42.059 -0.186 0.000 0.896 191 L HN 0.074 nan 8.230 nan 0.000 0.433 192 Y N -0.168 120.063 120.300 -0.115 0.000 2.470 192 Y HA 0.362 4.912 4.550 0.001 0.000 0.284 192 Y C 1.755 177.567 175.900 -0.147 0.000 1.188 192 Y CA 0.185 58.209 58.100 -0.127 0.000 1.269 192 Y CB -0.248 38.110 38.460 -0.170 0.000 1.094 192 Y HN 0.252 nan 8.280 nan 0.000 0.518 193 G N 0.316 109.083 108.800 -0.056 0.000 2.203 193 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 193 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 193 G C 0.471 175.330 174.900 -0.068 0.000 1.012 193 G CA 0.332 45.404 45.100 -0.047 0.000 0.749 193 G HN 0.636 nan 8.290 nan 0.000 0.512 194 A N -0.906 121.810 122.820 -0.173 0.000 2.580 194 A HA 0.987 5.306 4.320 -0.001 0.000 0.275 194 A C 0.584 178.067 177.584 -0.169 0.000 1.321 194 A CA -0.465 51.438 52.037 -0.224 0.000 0.924 194 A CB 0.936 19.597 19.000 -0.565 0.000 1.512 194 A HN 0.505 nan 8.150 nan 0.000 0.492 195 R N -1.769 118.685 120.500 -0.076 0.000 2.807 195 R HA 0.711 5.050 4.340 -0.001 0.000 0.276 195 R C -1.040 175.335 176.300 0.124 0.000 0.979 195 R CA -0.371 55.735 56.100 0.009 0.000 0.928 195 R CB 2.353 32.667 30.300 0.022 0.000 1.191 195 R HN 0.971 nan 8.270 nan 0.000 0.471 196 A N 0.602 123.473 122.820 0.085 0.000 2.572 196 A HA 0.873 5.192 4.320 -0.001 0.000 0.295 196 A C -1.095 176.503 177.584 0.022 0.000 1.072 196 A CA -0.531 51.609 52.037 0.172 0.000 0.691 196 A CB 2.281 21.503 19.000 0.371 0.000 1.291 196 A HN 0.789 nan 8.150 nan 0.000 0.404 197 G N -1.320 107.564 108.800 0.141 0.000 2.682 197 G HA2 0.641 4.601 3.960 -0.001 0.000 0.290 197 G HA3 0.641 4.601 3.960 -0.001 0.000 0.290 197 G C -1.481 173.577 174.900 0.264 0.000 1.425 197 G CA 0.096 45.246 45.100 0.083 0.000 0.807 197 G HN 1.942 nan 8.290 nan 0.000 0.482 198 C N 0.304 119.741 119.300 0.228 0.000 2.891 198 C HA 0.835 5.295 4.460 -0.001 0.000 0.342 198 C C -1.158 173.758 174.990 -0.124 0.000 1.126 198 C CA -0.596 58.494 59.018 0.121 0.000 1.322 198 C CB 0.271 28.183 27.740 0.287 0.000 1.763 198 C HN 0.906 nan 8.230 nan 0.000 0.491 199 I N 5.321 125.760 120.570 -0.217 0.000 2.569 199 I HA 0.735 4.904 4.170 -0.001 0.000 0.290 199 I C -0.781 175.139 176.117 -0.327 0.000 1.088 199 I CA 0.028 61.146 61.300 -0.303 0.000 1.047 199 I CB 1.459 39.333 38.000 -0.211 0.000 1.237 199 I HN 0.840 nan 8.210 nan 0.000 0.421 200 C N 3.651 122.723 119.300 -0.380 0.000 2.994 200 C HA 0.655 5.114 4.460 -0.001 0.000 0.304 200 C C -0.041 174.848 174.990 -0.168 0.000 1.273 200 C CA -0.490 58.374 59.018 -0.258 0.000 1.537 200 C CB 2.103 29.695 27.740 -0.247 0.000 2.001 200 C HN 0.732 nan 8.230 nan 0.000 0.471 201 T N 1.136 115.637 114.554 -0.089 0.000 2.779 201 T HA 0.508 4.857 4.350 -0.001 0.000 0.280 201 T C -0.623 174.098 174.700 0.034 0.000 0.987 201 T CA -0.186 61.899 62.100 -0.024 0.000 0.966 201 T CB 0.513 69.387 68.868 0.009 0.000 0.933 201 T HN 0.488 nan 8.240 nan 0.000 0.442 202 V N 6.211 126.149 119.914 0.040 0.000 2.450 202 V HA 0.121 4.240 4.120 -0.001 0.000 0.281 202 V C 1.602 177.744 176.094 0.080 0.000 1.019 202 V CA 0.480 62.813 62.300 0.056 0.000 1.062 202 V CB 0.635 32.487 31.823 0.049 0.000 0.979 202 V HN 1.094 nan 8.190 nan 0.000 0.477 203 S N 1.830 117.583 115.700 0.089 0.000 2.524 203 S HA 0.159 4.628 4.470 -0.001 0.000 0.216 203 S C 0.309 174.976 174.600 0.112 0.000 0.987 203 S CA 0.071 58.334 58.200 0.106 0.000 0.909 203 S CB 0.208 63.478 63.200 0.116 0.000 0.781 203 S HN 0.800 nan 8.310 nan 0.000 0.521 204 D N -0.938 119.520 120.400 0.097 0.000 2.807 204 D HA 0.240 4.880 4.640 -0.001 0.000 0.279 204 D C -2.148 174.191 176.300 0.066 0.000 1.247 204 D CA -0.465 53.606 54.000 0.118 0.000 0.749 204 D CB 0.751 41.658 40.800 0.180 0.000 1.264 204 D HN 0.081 nan 8.370 nan 0.000 0.421 205 H N 1.446 120.512 119.070 -0.006 0.000 2.466 205 H HA 0.371 4.927 4.556 -0.001 0.000 0.338 205 H C 1.072 176.330 175.328 -0.117 0.000 1.091 205 H CA -0.385 55.587 56.048 -0.125 0.000 1.207 205 H CB 1.342 30.901 29.762 -0.338 0.000 1.466 205 H HN 0.507 nan 8.280 nan 0.000 0.493 206 I N 1.885 122.443 120.570 -0.021 0.000 2.761 206 I HA -0.033 4.136 4.170 -0.001 0.000 0.261 206 I C 0.741 176.918 176.117 0.100 0.000 1.198 206 I CA 0.706 62.014 61.300 0.014 0.000 1.482 206 I CB 0.161 38.103 38.000 -0.097 0.000 1.100 206 I HN 0.349 nan 8.210 nan 0.000 0.445 207 L N 1.133 122.506 121.223 0.250 0.000 2.558 207 L HA 0.166 4.505 4.340 -0.001 0.000 0.225 207 L C -0.346 176.571 176.870 0.078 0.000 1.128 207 L CA 0.084 54.987 54.840 0.106 0.000 0.868 207 L CB -0.438 41.691 42.059 0.115 0.000 1.006 207 L HN 0.609 nan 8.230 nan 0.000 0.454 208 H N -4.465 114.666 119.070 0.102 0.000 3.179 208 H HA 0.191 4.747 4.556 -0.001 0.000 0.301 208 H C -0.706 174.697 175.328 0.125 0.000 1.382 208 H CA -1.137 54.945 56.048 0.056 0.000 1.605 208 H CB -0.574 29.160 29.762 -0.048 0.000 2.343 208 H HN 0.038 nan 8.280 nan 0.000 0.372 209 H N 2.123 121.300 119.070 0.178 0.000 3.034 209 H HA 0.269 4.824 4.556 -0.001 0.000 0.324 209 H C -0.224 175.222 175.328 0.196 0.000 1.015 209 H CA 0.865 57.006 56.048 0.155 0.000 1.429 209 H CB 0.741 30.571 29.762 0.113 0.000 1.429 209 H HN 0.781 nan 8.280 nan 0.000 0.585 217 R N 1.045 121.580 120.500 0.058 0.000 2.235 217 R HA 0.155 4.495 4.340 -0.001 0.000 0.213 217 R C 1.938 178.303 176.300 0.108 0.000 1.059 217 R CA 0.845 56.993 56.100 0.080 0.000 0.997 217 R CB -0.108 30.231 30.300 0.066 0.000 0.884 217 R HN -0.015 nan 8.270 nan 0.000 0.462 218 Q N 1.551 121.401 119.800 0.083 0.000 2.049 218 Q HA -0.024 4.316 4.340 -0.001 0.000 0.198 218 Q C 1.549 177.641 176.000 0.153 0.000 0.971 218 Q CA 1.508 57.375 55.803 0.105 0.000 0.833 218 Q CB -0.366 28.404 28.738 0.053 0.000 0.896 218 Q HN 0.580 nan 8.270 nan 0.000 0.434 219 N N 0.158 118.920 118.700 0.104 0.000 2.061 219 N HA -0.182 4.557 4.740 -0.001 0.000 0.193 219 N C 1.888 177.458 175.510 0.100 0.000 1.030 219 N CA 1.370 54.476 53.050 0.093 0.000 0.856 219 N CB -0.141 38.383 38.487 0.063 0.000 1.023 219 N HN 0.075 nan 8.380 nan 0.000 0.424 220 S N 0.303 116.064 115.700 0.101 0.000 2.370 220 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 220 S C 1.687 176.336 174.600 0.083 0.000 1.033 220 S CA 0.929 59.178 58.200 0.081 0.000 1.011 220 S CB -0.367 62.885 63.200 0.085 0.000 0.852 220 S HN 0.346 nan 8.310 nan 0.000 0.457 221 F N 2.016 121.973 119.950 0.012 0.000 2.146 221 F HA -0.033 4.494 4.527 -0.001 0.000 0.298 221 F C 2.455 178.259 175.800 0.006 0.000 1.096 221 F CA 1.719 59.721 58.000 0.003 0.000 1.275 221 F CB -0.404 38.604 39.000 0.014 0.000 1.008 221 F HN 0.305 nan 8.300 nan 0.000 0.480 222 Q N -0.215 119.739 119.800 0.257 0.000 2.119 222 Q HA -0.191 4.148 4.340 -0.001 0.000 0.201 222 Q C 1.868 177.901 176.000 0.055 0.000 0.972 222 Q CA 1.739 57.672 55.803 0.217 0.000 0.847 222 Q CB -0.531 28.348 28.738 0.234 0.000 0.903 222 Q HN 0.591 nan 8.270 nan 0.000 0.433 223 N N 0.523 119.235 118.700 0.020 0.000 2.188 223 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 223 N C 1.850 177.300 175.510 -0.101 0.000 1.018 223 N CA 0.783 53.821 53.050 -0.021 0.000 0.858 223 N CB -0.045 38.439 38.487 -0.006 0.000 0.989 223 N HN 0.223 nan 8.380 nan 0.000 0.426 224 M N 0.230 119.722 119.600 -0.180 0.000 2.132 224 M HA -0.116 4.363 4.480 -0.001 0.000 0.263 224 M C 1.585 177.681 176.300 -0.339 0.000 1.065 224 M CA 1.285 56.421 55.300 -0.274 0.000 1.122 224 M CB 0.094 32.461 32.600 -0.389 0.000 1.365 224 M HN 0.110 nan 8.290 nan 0.000 0.411 225 M N 0.645 119.993 119.600 -0.419 0.000 2.117 225 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 225 M C 1.899 177.967 176.300 -0.388 0.000 1.065 225 M CA 1.727 56.721 55.300 -0.509 0.000 1.114 225 M CB -1.232 30.938 32.600 -0.718 0.000 1.361 225 M HN 0.278 nan 8.290 nan 0.000 0.408 226 K N 0.211 120.484 120.400 -0.211 0.000 2.032 226 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 226 K C 1.995 178.523 176.600 -0.121 0.000 1.048 226 K CA 1.275 57.501 56.287 -0.102 0.000 0.927 226 K CB -0.303 32.194 32.500 -0.004 0.000 0.712 226 K HN 0.281 nan 8.250 nan 0.000 0.441 227 I N 0.983 121.475 120.570 -0.130 0.000 2.163 227 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 227 I C 2.558 178.589 176.117 -0.144 0.000 1.085 227 I CA 1.256 62.486 61.300 -0.116 0.000 1.347 227 I CB -0.449 37.482 38.000 -0.116 0.000 1.044 227 I HN 0.180 nan 8.210 nan 0.000 0.408 228 A N 0.955 123.655 122.820 -0.201 0.000 1.877 228 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 228 A C 2.305 179.755 177.584 -0.224 0.000 1.186 228 A CA 1.387 53.300 52.037 -0.206 0.000 0.620 228 A CB -0.859 17.993 19.000 -0.248 0.000 0.822 228 A HN 0.356 nan 8.150 nan 0.000 0.443 229 L N -0.598 120.429 121.223 -0.326 0.000 2.017 229 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 229 L C 2.710 179.442 176.870 -0.230 0.000 1.073 229 L CA 1.364 55.920 54.840 -0.473 0.000 0.745 229 L CB -0.552 40.968 42.059 -0.897 0.000 0.894 229 L HN 0.331 nan 8.230 nan 0.000 0.432 230 E N 0.204 120.350 120.200 -0.089 0.000 2.077 230 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 230 E C 2.295 178.897 176.600 0.003 0.000 0.989 230 E CA 1.403 57.828 56.400 0.041 0.000 0.800 230 E CB -0.293 29.430 29.700 0.040 0.000 0.746 230 E HN 0.472 nan 8.360 nan 0.000 0.452 231 A N 1.479 124.271 122.820 -0.047 0.000 1.933 231 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 231 A C 2.424 179.987 177.584 -0.035 0.000 1.175 231 A CA 1.928 53.936 52.037 -0.048 0.000 0.628 231 A CB -0.527 18.429 19.000 -0.073 0.000 0.814 231 A HN 0.261 nan 8.150 nan 0.000 0.444 232 A N -0.024 122.768 122.820 -0.047 0.000 1.940 232 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 232 A C 2.007 179.604 177.584 0.021 0.000 1.176 232 A CA 1.633 53.656 52.037 -0.024 0.000 0.631 232 A CB -0.454 18.512 19.000 -0.056 0.000 0.814 232 A HN 0.408 nan 8.150 nan 0.000 0.446 233 I N -0.035 120.566 120.570 0.052 0.000 2.252 233 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 233 I C 2.131 178.275 176.117 0.045 0.000 1.102 233 I CA 1.550 62.899 61.300 0.081 0.000 1.385 233 I CB -1.144 36.935 38.000 0.131 0.000 1.064 233 I HN 0.369 nan 8.210 nan 0.000 0.414 234 K N 0.254 120.669 120.400 0.026 0.000 2.280 234 K HA -0.053 4.267 4.320 -0.001 0.000 0.202 234 K C 0.940 177.543 176.600 0.005 0.000 1.047 234 K CA 0.586 56.878 56.287 0.009 0.000 0.942 234 K CB -0.014 32.481 32.500 -0.008 0.000 0.739 234 K HN 0.240 nan 8.250 nan 0.000 0.457 235 L N 0.000 121.227 121.223 0.007 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.845 54.840 0.008 0.000 0.813 235 L CB 0.000 42.061 42.059 0.003 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502