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 1z35_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 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N -3.178 111.444 114.554 0.112 0.000 2.887 2 T HA 0.635 4.985 4.350 -0.001 0.000 0.292 2 T C -2.584 172.128 174.700 0.020 0.000 1.087 2 T CA -1.124 61.027 62.100 0.084 0.000 1.009 2 T CB 1.775 70.747 68.868 0.174 0.000 1.203 2 T HN -0.139 nan 8.240 nan 0.000 0.518 3 P HA 0.025 nan 4.420 nan 0.000 0.221 3 P C 0.242 177.240 177.300 -0.503 0.000 1.145 3 P CA 1.146 64.043 63.100 -0.337 0.000 0.795 3 P CB -0.083 31.319 31.700 -0.496 0.000 0.775 4 H N -3.784 115.304 119.070 0.030 0.000 2.923 4 H HA 0.328 4.883 4.556 -0.001 0.000 0.268 4 H C 0.002 175.415 175.328 0.141 0.000 1.148 4 H CA -0.369 55.715 56.048 0.060 0.000 1.146 4 H CB -0.023 29.707 29.762 -0.052 0.000 1.607 4 H HN 0.039 nan 8.280 nan 0.000 0.566 5 N N 0.206 119.036 118.700 0.217 0.000 2.454 5 N HA 0.106 4.846 4.740 -0.001 0.000 0.291 5 N C 0.299 175.937 175.510 0.214 0.000 1.079 5 N CA -0.053 53.129 53.050 0.220 0.000 0.893 5 N CB 1.166 39.792 38.487 0.233 0.000 1.512 5 N HN 0.117 nan 8.380 nan 0.000 0.497 6 S N 1.616 117.407 115.700 0.152 0.000 2.528 6 S HA 0.216 4.685 4.470 -0.001 0.000 0.219 6 S C 0.937 175.630 174.600 0.155 0.000 0.985 6 S CA -0.267 58.005 58.200 0.121 0.000 0.914 6 S CB 0.151 63.386 63.200 0.059 0.000 0.776 6 S HN 0.593 nan 8.310 nan 0.000 0.526 7 A N 2.148 125.093 122.820 0.208 0.000 2.386 7 A HA 0.470 4.790 4.320 -0.001 0.000 0.246 7 A C 0.426 178.281 177.584 0.452 0.000 1.089 7 A CA -0.557 51.619 52.037 0.232 0.000 0.790 7 A CB 0.139 19.228 19.000 0.149 0.000 1.042 7 A HN 0.681 nan 8.150 nan 0.000 0.497 8 Q N 0.024 120.034 119.800 0.350 0.000 2.297 8 Q HA 0.610 4.949 4.340 -0.001 0.000 0.268 8 Q C -0.989 175.214 176.000 0.338 0.000 1.045 8 Q CA -1.094 54.877 55.803 0.282 0.000 0.861 8 Q CB 1.170 29.983 28.738 0.125 0.000 1.344 8 Q HN 0.376 nan 8.270 nan 0.000 0.452 9 V N 1.476 121.474 119.914 0.140 0.000 2.583 9 V HA 0.177 4.296 4.120 -0.001 0.000 0.302 9 V C 1.345 177.541 176.094 0.171 0.000 1.033 9 V CA 1.696 64.077 62.300 0.136 0.000 1.194 9 V CB -0.565 31.257 31.823 -0.002 0.000 0.879 9 V HN 1.157 nan 8.190 nan 0.000 0.482 10 G N 3.613 112.550 108.800 0.228 0.000 2.278 10 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.210 10 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.210 10 G C 0.459 175.433 174.900 0.123 0.000 1.000 10 G CA 0.207 45.397 45.100 0.149 0.000 0.635 10 G HN 0.647 nan 8.290 nan 0.000 0.495 11 D N 0.062 120.544 120.400 0.136 0.000 2.224 11 D HA 0.182 4.822 4.640 -0.001 0.000 0.205 11 D C 0.674 176.853 176.300 -0.201 0.000 0.965 11 D CA 0.601 54.571 54.000 -0.051 0.000 0.852 11 D CB -0.019 40.710 40.800 -0.118 0.000 0.947 11 D HN 0.393 nan 8.370 nan 0.000 0.494 12 F N 0.340 120.308 119.950 0.029 0.000 2.422 12 F HA 0.524 5.051 4.527 -0.000 0.000 0.333 12 F C 0.861 176.679 175.800 0.030 0.000 1.095 12 F CA -1.242 56.751 58.000 -0.011 0.000 1.038 12 F CB 1.078 40.029 39.000 -0.080 0.000 1.156 12 F HN -0.244 nan 8.300 nan 0.000 0.483 13 A N 1.888 124.826 122.820 0.197 0.000 2.327 13 A HA 0.206 4.526 4.320 -0.001 0.000 0.255 13 A C 1.178 178.851 177.584 0.149 0.000 1.099 13 A CA -0.198 51.921 52.037 0.137 0.000 0.801 13 A CB 0.072 19.133 19.000 0.103 0.000 1.062 13 A HN 0.929 nan 8.150 nan 0.000 0.496 14 E N -0.641 119.628 120.200 0.115 0.000 2.482 14 E HA 0.008 4.358 4.350 -0.001 0.000 0.196 14 E C -0.334 176.325 176.600 0.098 0.000 1.047 14 E CA 0.994 57.461 56.400 0.110 0.000 0.869 14 E CB -0.127 29.631 29.700 0.096 0.000 0.836 14 E HN 0.351 nan 8.360 nan 0.000 0.520 15 T N 1.319 115.924 114.554 0.086 0.000 2.809 15 T HA 0.441 4.790 4.350 -0.001 0.000 0.284 15 T C -0.973 173.761 174.700 0.057 0.000 0.992 15 T CA -0.664 61.474 62.100 0.065 0.000 0.957 15 T CB 1.947 70.844 68.868 0.049 0.000 0.942 15 T HN -0.055 nan 8.240 nan 0.000 0.439 16 V N 4.760 124.695 119.914 0.034 0.000 2.540 16 V HA 0.507 4.627 4.120 -0.001 0.000 0.302 16 V C -0.304 175.789 176.094 -0.003 0.000 1.035 16 V CA -0.962 61.353 62.300 0.025 0.000 0.873 16 V CB 1.823 33.637 31.823 -0.015 0.000 0.992 16 V HN 0.747 nan 8.190 nan 0.000 0.428 17 L N 5.404 126.622 121.223 -0.009 0.000 2.307 17 L HA 0.661 5.000 4.340 -0.001 0.000 0.282 17 L C -0.297 176.560 176.870 -0.022 0.000 1.051 17 L CA -0.171 54.648 54.840 -0.035 0.000 0.804 17 L CB 1.412 43.424 42.059 -0.078 0.000 1.197 17 L HN 0.518 nan 8.230 nan 0.000 0.431 18 M N 3.634 123.231 119.600 -0.005 0.000 2.457 18 M HA 0.547 5.027 4.480 -0.001 0.000 0.300 18 M C -0.943 175.344 176.300 -0.022 0.000 1.141 18 M CA -0.571 54.735 55.300 0.010 0.000 0.901 18 M CB 2.485 35.169 32.600 0.139 0.000 1.687 18 M HN 0.735 nan 8.290 nan 0.000 0.449 19 C N -1.104 118.037 119.300 -0.265 0.000 3.090 19 C HA 0.861 5.321 4.460 -0.001 0.000 0.305 19 C C 1.229 175.687 174.990 -0.887 0.000 1.292 19 C CA -0.378 58.419 59.018 -0.368 0.000 1.482 19 C CB 0.826 28.493 27.740 -0.122 0.000 1.897 19 C HN 1.066 nan 8.230 nan 0.000 0.469 20 G N -0.252 108.140 108.800 -0.680 0.000 2.404 20 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.215 20 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.215 20 G C 0.383 175.131 174.900 -0.252 0.000 1.174 20 G CA 1.201 46.017 45.100 -0.474 0.000 0.780 20 G HN 0.916 nan 8.290 nan 0.000 0.537 21 D N 0.777 121.083 120.400 -0.157 0.000 2.339 21 D HA 0.212 4.852 4.640 -0.001 0.000 0.256 21 D C -1.404 174.838 176.300 -0.097 0.000 1.214 21 D CA -2.124 51.818 54.000 -0.096 0.000 0.877 21 D CB 1.706 42.469 40.800 -0.061 0.000 1.111 21 D HN 0.009 nan 8.370 nan 0.000 0.478 22 P HA -0.047 nan 4.420 nan 0.000 0.220 22 P C 1.498 178.790 177.300 -0.013 0.000 1.148 22 P CA 0.716 63.785 63.100 -0.052 0.000 0.803 22 P CB 0.297 31.974 31.700 -0.038 0.000 0.782 23 L N -1.487 119.721 121.223 -0.024 0.000 2.240 23 L HA -0.007 4.333 4.340 -0.001 0.000 0.211 23 L C 2.585 179.433 176.870 -0.036 0.000 1.106 23 L CA 0.822 55.649 54.840 -0.021 0.000 0.793 23 L CB -0.405 41.635 42.059 -0.031 0.000 0.927 23 L HN -0.121 nan 8.230 nan 0.000 0.446 24 R N 0.964 121.438 120.500 -0.043 0.000 2.090 24 R HA -0.024 4.316 4.340 -0.001 0.000 0.228 24 R C 2.210 178.508 176.300 -0.003 0.000 1.110 24 R CA 1.431 57.510 56.100 -0.036 0.000 0.973 24 R CB -0.400 29.889 30.300 -0.017 0.000 0.869 24 R HN 0.246 nan 8.270 nan 0.000 0.440 25 A N 0.586 123.398 122.820 -0.013 0.000 1.969 25 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 25 A C 2.056 179.616 177.584 -0.039 0.000 1.169 25 A CA 1.480 53.515 52.037 -0.003 0.000 0.635 25 A CB -0.467 18.538 19.000 0.007 0.000 0.810 25 A HN 0.370 nan 8.150 nan 0.000 0.445 26 K N -0.636 119.740 120.400 -0.040 0.000 2.025 26 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 26 K C 1.932 178.407 176.600 -0.208 0.000 1.049 26 K CA 1.417 57.601 56.287 -0.171 0.000 0.933 26 K CB -0.287 32.205 32.500 -0.014 0.000 0.714 26 K HN 0.328 nan 8.250 nan 0.000 0.438 27 L N 1.829 122.994 121.223 -0.096 0.000 2.012 27 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 27 L C 2.009 178.871 176.870 -0.012 0.000 1.073 27 L CA 1.583 56.384 54.840 -0.066 0.000 0.748 27 L CB -0.345 41.685 42.059 -0.049 0.000 0.891 27 L HN 0.245 nan 8.230 nan 0.000 0.431 28 I N -0.445 120.158 120.570 0.055 0.000 2.208 28 I HA -0.330 3.840 4.170 -0.001 0.000 0.245 28 I C 2.551 178.738 176.117 0.116 0.000 1.097 28 I CA 1.291 62.707 61.300 0.193 0.000 1.363 28 I CB -0.604 37.460 38.000 0.106 0.000 1.051 28 I HN 0.398 nan 8.210 nan 0.000 0.413 29 A N 0.144 122.909 122.820 -0.092 0.000 1.930 29 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 29 A C 2.194 179.675 177.584 -0.172 0.000 1.175 29 A CA 1.956 53.877 52.037 -0.193 0.000 0.627 29 A CB -0.422 18.230 19.000 -0.580 0.000 0.815 29 A HN 0.411 nan 8.150 nan 0.000 0.443 30 E N -0.613 119.469 120.200 -0.196 0.000 2.230 30 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 30 E C 1.764 178.296 176.600 -0.113 0.000 0.987 30 E CA 1.671 57.982 56.400 -0.148 0.000 0.841 30 E CB -0.268 29.341 29.700 -0.150 0.000 0.783 30 E HN 0.472 nan 8.360 nan 0.000 0.481 31 T N -1.006 113.476 114.554 -0.120 0.000 3.010 31 T HA 0.029 4.378 4.350 -0.001 0.000 0.252 31 T C 0.700 175.173 174.700 -0.378 0.000 1.047 31 T CA 0.930 62.861 62.100 -0.281 0.000 1.140 31 T CB -0.166 68.454 68.868 -0.414 0.000 0.885 31 T HN 0.218 nan 8.240 nan 0.000 0.464 32 Y N 0.207 120.516 120.300 0.015 0.000 2.444 32 Y HA 0.482 5.032 4.550 -0.001 0.000 0.252 32 Y C 0.674 176.656 175.900 0.136 0.000 1.091 32 Y CA -0.495 57.653 58.100 0.080 0.000 1.276 32 Y CB 0.326 38.805 38.460 0.032 0.000 1.170 32 Y HN 0.025 nan 8.280 nan 0.000 0.517 33 L N 1.043 122.381 121.223 0.192 0.000 2.343 33 L HA 0.379 4.719 4.340 -0.001 0.000 0.275 33 L C -0.141 176.778 176.870 0.081 0.000 1.056 33 L CA -0.891 54.040 54.840 0.152 0.000 0.804 33 L CB 1.166 43.280 42.059 0.093 0.000 1.203 33 L HN -0.046 nan 8.230 nan 0.000 0.440 34 E N 1.929 122.174 120.200 0.076 0.000 2.174 34 E HA 0.192 4.541 4.350 -0.001 0.000 0.282 34 E C -0.444 176.174 176.600 0.029 0.000 0.992 34 E CA -0.318 56.103 56.400 0.035 0.000 0.803 34 E CB 1.115 30.828 29.700 0.021 0.000 1.090 34 E HN 0.555 nan 8.360 nan 0.000 0.396 35 N N 1.695 120.405 118.700 0.017 0.000 2.738 35 N HA -0.129 4.610 4.740 -0.001 0.000 0.249 35 N C -2.404 173.126 175.510 0.033 0.000 1.047 35 N CA -0.159 52.902 53.050 0.019 0.000 0.707 35 N CB -0.854 37.643 38.487 0.016 0.000 0.937 35 N HN 0.316 nan 8.380 nan 0.000 0.545 36 P HA 0.038 nan 4.420 nan 0.000 0.271 36 P C -0.634 176.753 177.300 0.144 0.000 1.226 36 P CA 0.635 63.781 63.100 0.076 0.000 0.765 36 P CB 1.036 32.735 31.700 -0.003 0.000 0.835 37 K N 3.542 124.028 120.400 0.143 0.000 2.323 37 K HA 0.307 4.627 4.320 -0.001 0.000 0.259 37 K C -0.605 175.993 176.600 -0.003 0.000 0.947 37 K CA -1.126 55.208 56.287 0.077 0.000 0.819 37 K CB 1.015 33.512 32.500 -0.006 0.000 1.109 37 K HN 0.265 nan 8.250 nan 0.000 0.429 38 L N 6.576 127.719 121.223 -0.134 0.000 2.530 38 L HA 0.029 4.369 4.340 -0.001 0.000 0.273 38 L C 0.516 177.171 176.870 -0.358 0.000 1.141 38 L CA 0.491 55.008 54.840 -0.537 0.000 0.905 38 L CB 0.881 42.650 42.059 -0.484 0.000 1.202 38 L HN 0.606 nan 8.230 nan 0.000 0.473 39 V N 1.481 121.144 119.914 -0.419 0.000 3.644 39 V HA 0.423 4.542 4.120 -0.001 0.000 0.267 39 V C 0.411 176.335 176.094 -0.283 0.000 1.277 39 V CA 0.419 62.492 62.300 -0.379 0.000 1.096 39 V CB -0.476 30.967 31.823 -0.633 0.000 0.828 39 V HN 0.872 nan 8.190 nan 0.000 0.446 40 N N 0.513 119.061 118.700 -0.252 0.000 2.554 40 N HA 0.298 5.037 4.740 -0.001 0.000 0.271 40 N C -1.015 174.428 175.510 -0.112 0.000 1.081 40 N CA -0.186 52.809 53.050 -0.092 0.000 0.994 40 N CB 1.462 39.997 38.487 0.079 0.000 1.641 40 N HN 0.157 nan 8.380 nan 0.000 0.511 41 N N 2.591 121.250 118.700 -0.068 0.000 2.307 41 N HA 0.143 4.882 4.740 -0.001 0.000 0.248 41 N C -0.997 174.513 175.510 -0.001 0.000 1.322 41 N CA -0.179 52.835 53.050 -0.060 0.000 0.861 41 N CB 0.845 39.279 38.487 -0.089 0.000 1.303 41 N HN 0.182 nan 8.380 nan 0.000 0.498 42 V N 1.874 121.811 119.914 0.038 0.000 2.599 42 V HA 0.037 4.157 4.120 -0.001 0.000 0.300 42 V C 1.025 177.175 176.094 0.092 0.000 1.034 42 V CA 0.555 62.895 62.300 0.066 0.000 1.115 42 V CB 0.531 32.413 31.823 0.098 0.000 0.934 42 V HN 0.514 nan 8.190 nan 0.000 0.485 43 R N 2.938 123.483 120.500 0.075 0.000 3.770 43 R HA -0.196 4.143 4.340 -0.001 0.000 0.305 43 R C 1.193 177.530 176.300 0.060 0.000 1.184 43 R CA 0.578 56.729 56.100 0.085 0.000 0.823 43 R CB -1.945 28.446 30.300 0.152 0.000 1.285 43 R HN 1.510 nan 8.270 nan 0.000 0.499 44 G N 0.482 109.301 108.800 0.032 0.000 2.296 44 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.282 44 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.282 44 G C 0.644 175.543 174.900 -0.000 0.000 1.014 44 G CA 0.399 45.506 45.100 0.012 0.000 0.812 44 G HN 0.416 nan 8.290 nan 0.000 0.508 45 I N -0.214 120.351 120.570 -0.008 0.000 2.916 45 I HA 0.010 4.179 4.170 -0.001 0.000 0.267 45 I C 1.412 177.487 176.117 -0.070 0.000 1.263 45 I CA 0.983 62.240 61.300 -0.072 0.000 1.471 45 I CB -0.209 37.712 38.000 -0.132 0.000 1.089 45 I HN 0.467 nan 8.210 nan 0.000 0.468 46 Q N 0.638 120.414 119.800 -0.041 0.000 2.453 46 Q HA -0.158 4.181 4.340 -0.001 0.000 0.330 46 Q C 0.357 176.360 176.000 0.004 0.000 1.417 46 Q CA 0.959 56.763 55.803 0.002 0.000 0.902 46 Q CB -2.432 26.413 28.738 0.179 0.000 1.154 46 Q HN 0.593 nan 8.270 nan 0.000 0.395 47 G N 0.958 109.675 108.800 -0.138 0.000 2.327 47 G HA2 0.451 4.410 3.960 -0.001 0.000 0.302 47 G HA3 0.451 4.410 3.960 -0.001 0.000 0.302 47 G C -0.678 174.063 174.900 -0.265 0.000 1.113 47 G CA -0.232 44.847 45.100 -0.036 0.000 0.921 47 G HN 0.174 nan 8.290 nan 0.000 0.425 48 Y N 0.462 120.717 120.300 -0.076 0.000 2.587 48 Y HA 0.689 5.238 4.550 -0.001 0.000 0.337 48 Y C 0.611 176.418 175.900 -0.155 0.000 1.065 48 Y CA -0.735 57.292 58.100 -0.121 0.000 1.126 48 Y CB 2.852 41.277 38.460 -0.058 0.000 1.279 48 Y HN 0.399 nan 8.280 nan 0.000 0.489 49 T N 1.023 115.587 114.554 0.016 0.000 3.011 49 T HA 0.640 4.989 4.350 -0.001 0.000 0.303 49 T C -0.172 174.542 174.700 0.024 0.000 0.997 49 T CA -0.704 61.376 62.100 -0.033 0.000 1.007 49 T CB 1.273 70.042 68.868 -0.166 0.000 1.017 49 T HN 0.976 nan 8.240 nan 0.000 0.443 50 G N 1.576 110.404 108.800 0.048 0.000 3.107 50 G HA2 0.846 4.806 3.960 -0.001 0.000 0.233 50 G HA3 0.846 4.806 3.960 -0.001 0.000 0.233 50 G C -0.835 174.104 174.900 0.065 0.000 1.168 50 G CA -0.466 44.666 45.100 0.054 0.000 0.801 50 G HN 0.868 nan 8.290 nan 0.000 0.605 51 T N -3.055 111.548 114.554 0.081 0.000 2.903 51 T HA 0.637 4.986 4.350 -0.001 0.000 0.299 51 T C -1.827 172.971 174.700 0.163 0.000 1.093 51 T CA -0.574 61.586 62.100 0.099 0.000 1.002 51 T CB 2.183 71.085 68.868 0.057 0.000 1.127 51 T HN 0.788 nan 8.240 nan 0.000 0.488 52 Y N 1.495 121.810 120.300 0.026 0.000 2.329 52 Y HA 0.452 5.002 4.550 -0.001 0.000 0.328 52 Y C 0.272 176.186 175.900 0.022 0.000 0.992 52 Y CA -0.732 57.386 58.100 0.030 0.000 1.151 52 Y CB 1.134 39.613 38.460 0.032 0.000 1.150 52 Y HN 0.959 nan 8.280 nan 0.000 0.450 53 K N 4.689 124.862 120.400 -0.379 0.000 3.096 53 K HA -0.254 4.065 4.320 -0.001 0.000 0.266 53 K C 0.922 177.466 176.600 -0.092 0.000 1.043 53 K CA 0.997 57.121 56.287 -0.272 0.000 0.758 53 K CB -1.609 30.703 32.500 -0.314 0.000 1.260 53 K HN 1.322 nan 8.250 nan 0.000 0.481 54 G N -0.636 108.134 108.800 -0.050 0.000 2.234 54 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 54 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 54 G C 0.029 174.941 174.900 0.022 0.000 0.987 54 G CA 0.726 45.820 45.100 -0.010 0.000 0.625 54 G HN 0.174 nan 8.290 nan 0.000 0.532 55 K N 1.231 121.659 120.400 0.046 0.000 2.130 55 K HA 0.506 4.825 4.320 -0.001 0.000 0.268 55 K C -2.523 174.127 176.600 0.083 0.000 0.983 55 K CA -2.261 54.066 56.287 0.066 0.000 0.893 55 K CB 1.345 33.892 32.500 0.080 0.000 1.066 55 K HN 0.046 nan 8.250 nan 0.000 0.450 56 P HA 0.195 nan 4.420 nan 0.000 0.268 56 P C -0.499 176.848 177.300 0.078 0.000 1.204 56 P CA 0.068 63.208 63.100 0.067 0.000 0.768 56 P CB 0.482 32.217 31.700 0.058 0.000 0.842 57 I N 1.101 121.718 120.570 0.078 0.000 2.710 57 I HA 0.298 4.467 4.170 -0.001 0.000 0.290 57 I C -1.212 174.948 176.117 0.072 0.000 1.318 57 I CA -0.312 61.033 61.300 0.074 0.000 1.045 57 I CB 1.704 39.746 38.000 0.070 0.000 1.307 57 I HN 0.167 nan 8.210 nan 0.000 0.424 58 S N 5.345 121.099 115.700 0.090 0.000 2.578 58 S HA 0.754 5.223 4.470 -0.001 0.000 0.301 58 S C -1.111 173.554 174.600 0.108 0.000 1.091 58 S CA -0.591 57.681 58.200 0.120 0.000 1.032 58 S CB 2.291 65.645 63.200 0.257 0.000 1.064 58 S HN 0.491 nan 8.310 nan 0.000 0.508 59 V N 3.749 123.739 119.914 0.126 0.000 2.686 59 V HA 0.811 4.931 4.120 -0.001 0.000 0.306 59 V C -1.175 174.998 176.094 0.131 0.000 1.065 59 V CA -0.519 61.834 62.300 0.088 0.000 0.894 59 V CB 1.696 33.547 31.823 0.046 0.000 1.004 59 V HN 0.973 nan 8.190 nan 0.000 0.424 60 M N 4.809 124.441 119.600 0.052 0.000 2.520 60 M HA 0.736 5.215 4.480 -0.001 0.000 0.280 60 M C -0.096 176.126 176.300 -0.130 0.000 1.232 60 M CA -0.177 55.125 55.300 0.002 0.000 0.892 60 M CB 2.202 34.809 32.600 0.010 0.000 1.728 60 M HN 0.848 nan 8.290 nan 0.000 0.475 61 G N 0.238 108.919 108.800 -0.198 0.000 2.572 61 G HA2 0.413 4.373 3.960 -0.001 0.000 0.261 61 G HA3 0.413 4.373 3.960 -0.001 0.000 0.261 61 G C -0.426 174.209 174.900 -0.442 0.000 1.197 61 G CA 0.005 44.918 45.100 -0.311 0.000 0.870 61 G HN 1.017 nan 8.290 nan 0.000 0.548 62 H N -1.975 116.925 119.070 -0.284 0.000 3.367 62 H HA 0.441 4.997 4.556 -0.000 0.000 0.257 62 H C 0.941 176.263 175.328 -0.009 0.000 1.201 62 H CA -0.164 55.720 56.048 -0.274 0.000 1.102 62 H CB -0.401 29.298 29.762 -0.106 0.000 1.656 62 H HN 1.375 nan 8.280 nan 0.000 0.662 63 G N 1.050 109.916 108.800 0.111 0.000 2.752 63 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.234 63 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.234 63 G C -0.408 174.636 174.900 0.239 0.000 1.367 63 G CA -0.138 45.063 45.100 0.168 0.000 0.879 63 G HN 0.413 nan 8.290 nan 0.000 0.563 64 M N 0.956 120.636 119.600 0.133 0.000 2.268 64 M HA 0.593 5.073 4.480 -0.001 0.000 0.344 64 M C 0.572 176.910 176.300 0.064 0.000 1.106 64 M CA 0.510 55.872 55.300 0.103 0.000 1.010 64 M CB 1.498 34.124 32.600 0.045 0.000 1.649 64 M HN 2.507 nan 8.290 nan 0.000 0.443 65 G N 1.376 110.197 108.800 0.034 0.000 2.650 65 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 65 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 65 G C -0.321 174.545 174.900 -0.056 0.000 1.205 65 G CA -1.093 44.001 45.100 -0.010 0.000 0.781 65 G HN 0.641 nan 8.290 nan 0.000 0.648 66 L N 1.674 122.846 121.223 -0.087 0.000 2.042 66 L HA 0.030 4.370 4.340 -0.001 0.000 0.210 66 L C 0.449 177.261 176.870 -0.096 0.000 1.076 66 L CA 3.032 57.803 54.840 -0.115 0.000 0.749 66 L CB -0.976 41.008 42.059 -0.125 0.000 0.893 66 L HN 0.541 nan 8.230 nan 0.000 0.432 67 P HA -0.143 nan 4.420 nan 0.000 0.217 67 P C 1.983 179.224 177.300 -0.098 0.000 1.150 67 P CA 1.464 64.518 63.100 -0.077 0.000 0.832 67 P CB 0.079 31.746 31.700 -0.055 0.000 0.787 68 S N -0.925 114.738 115.700 -0.062 0.000 2.338 68 S HA -0.113 4.356 4.470 -0.001 0.000 0.218 68 S C 1.863 176.458 174.600 -0.007 0.000 1.032 68 S CA 0.798 58.977 58.200 -0.034 0.000 0.999 68 S CB -1.009 62.244 63.200 0.089 0.000 0.905 68 S HN -0.010 nan 8.310 nan 0.000 0.439 69 I N 0.868 121.434 120.570 -0.008 0.000 2.454 69 I HA -0.171 3.998 4.170 -0.001 0.000 0.254 69 I C 2.025 178.099 176.117 -0.071 0.000 1.156 69 I CA 1.022 62.296 61.300 -0.044 0.000 1.433 69 I CB -0.239 37.571 38.000 -0.316 0.000 1.082 69 I HN 0.427 nan 8.210 nan 0.000 0.432 70 C N 0.592 119.830 119.300 -0.104 0.000 2.435 70 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 70 C C 2.543 177.456 174.990 -0.128 0.000 1.321 70 C CA 0.664 59.626 59.018 -0.093 0.000 1.752 70 C CB -0.857 26.830 27.740 -0.088 0.000 1.959 70 C HN 0.507 nan 8.230 nan 0.000 0.500 71 I N -0.607 119.819 120.570 -0.239 0.000 2.163 71 I HA -0.196 3.974 4.170 -0.001 0.000 0.240 71 I C 2.323 178.212 176.117 -0.381 0.000 1.081 71 I CA 1.790 62.847 61.300 -0.404 0.000 1.353 71 I CB -0.504 37.035 38.000 -0.768 0.000 1.054 71 I HN 0.274 nan 8.210 nan 0.000 0.407 72 Y N 0.809 120.987 120.300 -0.203 0.000 2.145 72 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 72 Y C 2.642 178.400 175.900 -0.238 0.000 1.145 72 Y CA 1.259 59.243 58.100 -0.193 0.000 1.148 72 Y CB -1.070 37.302 38.460 -0.147 0.000 0.981 72 Y HN 0.120 nan 8.280 nan 0.000 0.507 73 A N 0.059 122.831 122.820 -0.079 0.000 1.877 73 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 73 A C 2.178 179.599 177.584 -0.272 0.000 1.186 73 A CA 1.912 53.803 52.037 -0.243 0.000 0.620 73 A CB -0.856 18.078 19.000 -0.110 0.000 0.822 73 A HN 0.517 nan 8.150 nan 0.000 0.443 74 E N 0.039 120.178 120.200 -0.101 0.000 2.110 74 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 74 E C 1.828 178.311 176.600 -0.194 0.000 0.988 74 E CA 1.506 57.851 56.400 -0.091 0.000 0.804 74 E CB -0.163 29.556 29.700 0.032 0.000 0.745 74 E HN 0.745 nan 8.360 nan 0.000 0.458 75 E N 0.228 120.355 120.200 -0.123 0.000 2.107 75 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 75 E C 2.251 178.843 176.600 -0.013 0.000 0.982 75 E CA 0.849 57.225 56.400 -0.040 0.000 0.809 75 E CB -0.025 29.710 29.700 0.059 0.000 0.756 75 E HN 0.365 nan 8.360 nan 0.000 0.459 76 L N 0.017 121.144 121.223 -0.160 0.000 2.056 76 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 76 L C 2.332 179.089 176.870 -0.188 0.000 1.078 76 L CA 1.132 55.836 54.840 -0.227 0.000 0.749 76 L CB -0.427 41.331 42.059 -0.501 0.000 0.901 76 L HN 0.151 nan 8.230 nan 0.000 0.433 77 Y N -0.892 119.272 120.300 -0.227 0.000 2.184 77 Y HA -0.181 4.369 4.550 -0.001 0.000 0.290 77 Y C 3.064 178.749 175.900 -0.359 0.000 1.129 77 Y CA 1.286 59.203 58.100 -0.305 0.000 1.144 77 Y CB -0.901 37.259 38.460 -0.499 0.000 0.995 77 Y HN 0.087 nan 8.280 nan 0.000 0.513 78 S N -1.053 114.411 115.700 -0.394 0.000 2.345 78 S HA -0.141 4.329 4.470 -0.001 0.000 0.219 78 S C 2.033 176.584 174.600 -0.082 0.000 1.031 78 S CA 2.048 60.118 58.200 -0.218 0.000 0.984 78 S CB -0.489 62.600 63.200 -0.186 0.000 0.874 78 S HN 0.483 nan 8.310 nan 0.000 0.451 79 T N -0.088 114.385 114.554 -0.135 0.000 2.953 79 T HA 0.152 4.502 4.350 -0.001 0.000 0.247 79 T C 0.953 175.432 174.700 -0.369 0.000 1.029 79 T CA 0.774 62.708 62.100 -0.277 0.000 1.144 79 T CB -0.321 68.277 68.868 -0.450 0.000 0.870 79 T HN 0.500 nan 8.240 nan 0.000 0.446 80 Y N 1.477 121.754 120.300 -0.038 0.000 2.471 80 Y HA 0.258 4.808 4.550 -0.000 0.000 0.286 80 Y C 0.644 176.560 175.900 0.027 0.000 1.188 80 Y CA -0.425 57.680 58.100 0.007 0.000 1.286 80 Y CB -0.039 38.401 38.460 -0.034 0.000 1.072 80 Y HN -0.090 nan 8.280 nan 0.000 0.517 81 K N -0.811 119.649 120.400 0.099 0.000 3.035 81 K HA -0.177 4.142 4.320 -0.001 0.000 0.262 81 K C -0.275 176.410 176.600 0.141 0.000 1.024 81 K CA 0.344 56.696 56.287 0.109 0.000 0.748 81 K CB -2.446 30.110 32.500 0.092 0.000 1.247 81 K HN 0.167 nan 8.250 nan 0.000 0.482 82 V N 1.196 121.193 119.914 0.138 0.000 2.843 82 V HA -0.006 4.113 4.120 -0.001 0.000 0.305 82 V C 1.761 178.005 176.094 0.249 0.000 1.065 82 V CA 0.295 62.675 62.300 0.132 0.000 1.116 82 V CB 1.142 32.950 31.823 -0.025 0.000 0.968 82 V HN 0.199 nan 8.190 nan 0.000 0.487 83 K N 1.262 121.786 120.400 0.206 0.000 2.329 83 K HA 0.213 4.533 4.320 -0.001 0.000 0.198 83 K C 0.390 177.131 176.600 0.236 0.000 1.085 83 K CA 0.588 56.996 56.287 0.201 0.000 0.961 83 K CB 0.636 33.207 32.500 0.119 0.000 0.971 83 K HN 0.693 nan 8.250 nan 0.000 0.502 84 T N 1.635 116.310 114.554 0.201 0.000 2.881 84 T HA 0.559 4.909 4.350 -0.001 0.000 0.290 84 T C -0.427 174.358 174.700 0.141 0.000 1.000 84 T CA -0.469 61.736 62.100 0.174 0.000 0.978 84 T CB 1.866 70.788 68.868 0.090 0.000 0.997 84 T HN -0.082 nan 8.240 nan 0.000 0.443 85 I N 3.769 124.439 120.570 0.167 0.000 2.439 85 I HA 0.463 4.633 4.170 -0.001 0.000 0.285 85 I C -0.737 175.434 176.117 0.090 0.000 1.021 85 I CA -0.770 60.578 61.300 0.080 0.000 1.091 85 I CB 1.554 39.572 38.000 0.030 0.000 1.242 85 I HN 0.484 nan 8.210 nan 0.000 0.439 86 I N 6.361 126.954 120.570 0.039 0.000 2.355 86 I HA 0.379 4.548 4.170 -0.001 0.000 0.288 86 I C 0.259 176.384 176.117 0.013 0.000 0.999 86 I CA -0.596 60.718 61.300 0.023 0.000 1.163 86 I CB 1.375 39.357 38.000 -0.030 0.000 1.316 86 I HN 0.505 nan 8.210 nan 0.000 0.454 87 R N 5.969 126.493 120.500 0.040 0.000 2.298 87 R HA 0.554 4.893 4.340 -0.001 0.000 0.310 87 R C -1.322 174.951 176.300 -0.044 0.000 1.068 87 R CA -0.246 55.876 56.100 0.037 0.000 0.957 87 R CB 0.915 31.242 30.300 0.045 0.000 1.003 87 R HN 0.453 nan 8.270 nan 0.000 0.454 88 V N 3.874 123.754 119.914 -0.056 0.000 2.604 88 V HA 0.815 4.934 4.120 -0.001 0.000 0.305 88 V C 0.517 176.549 176.094 -0.103 0.000 1.043 88 V CA -0.193 62.019 62.300 -0.146 0.000 0.888 88 V CB 1.674 33.375 31.823 -0.204 0.000 0.995 88 V HN 1.081 nan 8.190 nan 0.000 0.429 89 G N 2.669 111.386 108.800 -0.138 0.000 2.356 89 G HA2 0.558 4.517 3.960 -0.001 0.000 0.281 89 G HA3 0.558 4.517 3.960 -0.001 0.000 0.281 89 G C -0.580 174.323 174.900 0.006 0.000 1.246 89 G CA 0.203 45.295 45.100 -0.015 0.000 0.889 89 G HN 0.890 nan 8.290 nan 0.000 0.486 90 T N -2.515 112.094 114.554 0.090 0.000 2.948 90 T HA 0.768 5.117 4.350 -0.001 0.000 0.285 90 T C 0.208 174.965 174.700 0.095 0.000 1.019 90 T CA 0.031 62.193 62.100 0.104 0.000 1.013 90 T CB 1.161 70.117 68.868 0.146 0.000 1.117 90 T HN 2.227 nan 8.240 nan 0.000 0.533 91 C N -1.126 118.234 119.300 0.101 0.000 3.321 91 C HA 0.944 5.403 4.460 -0.001 0.000 0.329 91 C C 0.255 175.296 174.990 0.086 0.000 1.394 91 C CA -0.731 58.360 59.018 0.122 0.000 1.291 91 C CB 0.890 28.736 27.740 0.176 0.000 1.606 91 C HN 1.343 nan 8.230 nan 0.000 0.463 92 G N 0.611 109.444 108.800 0.055 0.000 2.343 92 G HA2 0.736 4.696 3.960 -0.001 0.000 0.319 92 G HA3 0.736 4.696 3.960 -0.001 0.000 0.319 92 G C 0.031 174.872 174.900 -0.098 0.000 1.126 92 G CA 0.198 45.280 45.100 -0.030 0.000 0.889 92 G HN 1.680 nan 8.290 nan 0.000 0.457 93 A N 2.012 124.697 122.820 -0.226 0.000 2.425 93 A HA 0.606 4.926 4.320 -0.001 0.000 0.249 93 A C 0.789 178.001 177.584 -0.620 0.000 1.084 93 A CA -0.288 51.504 52.037 -0.408 0.000 0.781 93 A CB 0.415 19.090 19.000 -0.542 0.000 1.019 93 A HN 0.657 nan 8.150 nan 0.000 0.490 94 I N 0.028 120.386 120.570 -0.353 0.000 3.393 94 I HA 0.066 4.236 4.170 -0.001 0.000 0.250 94 I C 0.689 176.780 176.117 -0.044 0.000 1.122 94 I CA -0.123 61.059 61.300 -0.196 0.000 1.484 94 I CB -0.206 37.764 38.000 -0.051 0.000 1.468 94 I HN 0.636 nan 8.210 nan 0.000 0.461 95 D N 2.482 122.903 120.400 0.036 0.000 2.493 95 D HA -0.054 4.586 4.640 -0.001 0.000 0.240 95 D C 1.057 177.490 176.300 0.221 0.000 1.142 95 D CA 0.193 54.275 54.000 0.137 0.000 0.872 95 D CB 1.089 41.972 40.800 0.138 0.000 1.173 95 D HN 0.063 nan 8.370 nan 0.000 0.467 96 M N 2.528 122.258 119.600 0.218 0.000 2.446 96 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 96 M C 0.861 177.217 176.300 0.093 0.000 1.066 96 M CA 1.110 56.538 55.300 0.212 0.000 1.087 96 M CB -0.405 32.289 32.600 0.157 0.000 1.406 96 M HN 0.387 nan 8.290 nan 0.000 0.459 97 D N -0.165 120.249 120.400 0.022 0.000 2.339 97 D HA 0.145 4.785 4.640 -0.001 0.000 0.217 97 D C 0.347 176.449 176.300 -0.331 0.000 1.050 97 D CA 0.230 54.165 54.000 -0.109 0.000 0.856 97 D CB 0.991 41.785 40.800 -0.009 0.000 0.922 97 D HN 0.190 nan 8.370 nan 0.000 0.518 98 I N 1.806 122.232 120.570 -0.240 0.000 2.359 98 I HA 0.161 4.331 4.170 -0.001 0.000 0.294 98 I C 0.455 176.433 176.117 -0.230 0.000 0.987 98 I CA -0.363 60.822 61.300 -0.191 0.000 1.225 98 I CB 1.067 39.045 38.000 -0.036 0.000 1.366 98 I HN -0.099 nan 8.210 nan 0.000 0.466 99 H N 3.410 122.588 119.070 0.181 0.000 2.710 99 H HA 0.362 4.918 4.556 -0.001 0.000 0.361 99 H C -0.123 175.291 175.328 0.144 0.000 1.175 99 H CA -0.636 55.532 56.048 0.199 0.000 1.206 99 H CB 1.449 31.293 29.762 0.136 0.000 1.750 99 H HN 0.389 nan 8.280 nan 0.000 0.553 100 T N 1.690 116.409 114.554 0.276 0.000 2.934 100 T HA 0.042 4.392 4.350 -0.001 0.000 0.306 100 T C 0.869 175.653 174.700 0.139 0.000 1.042 100 T CA 0.291 62.492 62.100 0.167 0.000 1.145 100 T CB 0.284 69.233 68.868 0.136 0.000 0.982 100 T HN 0.622 nan 8.240 nan 0.000 0.544 101 R N -0.536 120.030 120.500 0.110 0.000 3.489 101 R HA -0.122 4.218 4.340 -0.001 0.000 0.489 101 R C -0.604 175.746 176.300 0.084 0.000 0.770 101 R CA 0.753 56.908 56.100 0.093 0.000 1.404 101 R CB -1.371 28.980 30.300 0.084 0.000 2.091 101 R HN 0.567 nan 8.270 nan 0.000 0.456 102 D N 0.725 121.183 120.400 0.097 0.000 2.362 102 D HA 0.302 4.941 4.640 -0.001 0.000 0.242 102 D C 0.285 176.613 176.300 0.047 0.000 1.132 102 D CA 0.255 54.304 54.000 0.081 0.000 0.907 102 D CB 0.557 41.415 40.800 0.096 0.000 1.195 102 D HN 0.106 nan 8.370 nan 0.000 0.429 103 I N 1.572 122.158 120.570 0.026 0.000 2.359 103 I HA 0.259 4.429 4.170 -0.001 0.000 0.294 103 I C -0.494 175.624 176.117 0.001 0.000 0.987 103 I CA -0.773 60.521 61.300 -0.011 0.000 1.225 103 I CB 1.486 39.464 38.000 -0.036 0.000 1.366 103 I HN -0.084 nan 8.210 nan 0.000 0.466 104 V N 7.471 127.377 119.914 -0.013 0.000 2.540 104 V HA 0.467 4.586 4.120 -0.001 0.000 0.302 104 V C -0.121 175.948 176.094 -0.043 0.000 1.035 104 V CA -0.541 61.783 62.300 0.041 0.000 0.873 104 V CB 2.212 34.143 31.823 0.179 0.000 0.992 104 V HN 0.468 nan 8.190 nan 0.000 0.428 105 I N 4.882 125.479 120.570 0.046 0.000 2.354 105 I HA 0.399 4.569 4.170 -0.001 0.000 0.286 105 I C -0.774 175.489 176.117 0.243 0.000 1.007 105 I CA -0.383 60.931 61.300 0.023 0.000 1.167 105 I CB 1.180 39.181 38.000 0.003 0.000 1.320 105 I HN 0.381 nan 8.210 nan 0.000 0.458 106 F N 4.303 124.300 119.950 0.077 0.000 2.504 106 F HA 0.110 4.636 4.527 -0.001 0.000 0.369 106 F C 1.831 177.683 175.800 0.087 0.000 1.082 106 F CA -0.855 57.221 58.000 0.126 0.000 1.216 106 F CB 0.579 39.727 39.000 0.247 0.000 1.108 106 F HN 0.520 nan 8.300 nan 0.000 0.554 107 T N -1.609 113.090 114.554 0.241 0.000 3.009 107 T HA 0.179 4.528 4.350 -0.001 0.000 0.258 107 T C 0.552 175.316 174.700 0.107 0.000 1.063 107 T CA 0.786 62.955 62.100 0.115 0.000 1.139 107 T CB -0.066 68.846 68.868 0.073 0.000 0.890 107 T HN 0.541 nan 8.240 nan 0.000 0.471 108 S N -0.383 115.435 115.700 0.196 0.000 2.655 108 S HA 0.729 5.199 4.470 -0.001 0.000 0.266 108 S C -1.793 172.946 174.600 0.232 0.000 1.149 108 S CA -0.798 57.571 58.200 0.282 0.000 0.818 108 S CB 1.259 64.545 63.200 0.142 0.000 1.130 108 S HN 1.021 nan 8.310 nan 0.000 0.476 109 A N -0.007 122.949 122.820 0.227 0.000 2.427 109 A HA 0.899 5.218 4.320 -0.001 0.000 0.298 109 A C 0.134 177.762 177.584 0.074 0.000 1.036 109 A CA -0.281 51.776 52.037 0.034 0.000 0.701 109 A CB 1.120 20.050 19.000 -0.117 0.000 1.250 109 A HN 1.684 nan 8.150 nan 0.000 0.412 110 G N -0.209 108.701 108.800 0.183 0.000 2.547 110 G HA2 0.641 4.601 3.960 -0.001 0.000 0.291 110 G HA3 0.641 4.601 3.960 -0.001 0.000 0.291 110 G C -0.209 174.547 174.900 -0.239 0.000 1.211 110 G CA 0.176 45.403 45.100 0.211 0.000 0.950 110 G HN 1.216 nan 8.290 nan 0.000 0.504 111 T N -2.216 112.174 114.554 -0.272 0.000 2.830 111 T HA 0.302 4.651 4.350 -0.001 0.000 0.322 111 T C 0.086 174.646 174.700 -0.233 0.000 1.501 111 T CA -0.385 61.336 62.100 -0.631 0.000 1.036 111 T CB 0.974 69.619 68.868 -0.371 0.000 1.379 111 T HN 0.713 nan 8.240 nan 0.000 0.493 112 N N 1.201 119.772 118.700 -0.215 0.000 2.214 112 N HA 0.221 4.960 4.740 -0.001 0.000 0.214 112 N C 0.412 175.906 175.510 -0.026 0.000 1.132 112 N CA -0.674 52.396 53.050 0.035 0.000 0.856 112 N CB 0.718 39.317 38.487 0.187 0.000 1.020 112 N HN 0.318 nan 8.380 nan 0.000 0.509 113 S N 0.703 116.350 115.700 -0.089 0.000 2.632 113 S HA 0.163 4.633 4.470 -0.001 0.000 0.267 113 S C 0.824 175.400 174.600 -0.039 0.000 1.276 113 S CA -0.476 57.682 58.200 -0.069 0.000 0.998 113 S CB 1.783 64.919 63.200 -0.106 0.000 0.953 113 S HN 0.267 nan 8.310 nan 0.000 0.547 114 K N 1.923 122.306 120.400 -0.029 0.000 2.353 114 K HA 0.320 4.640 4.320 -0.001 0.000 0.195 114 K C 1.610 178.199 176.600 -0.018 0.000 1.031 114 K CA 0.037 56.316 56.287 -0.014 0.000 1.079 114 K CB -0.087 32.408 32.500 -0.009 0.000 0.857 114 K HN 0.686 nan 8.250 nan 0.000 0.535 115 I N 1.485 122.032 120.570 -0.038 0.000 2.151 115 I HA -0.395 3.775 4.170 -0.001 0.000 0.243 115 I C 1.438 177.526 176.117 -0.047 0.000 1.080 115 I CA 1.711 62.982 61.300 -0.047 0.000 1.339 115 I CB -0.294 37.663 38.000 -0.072 0.000 1.039 115 I HN 0.316 nan 8.210 nan 0.000 0.409 116 N N 0.059 118.726 118.700 -0.053 0.000 2.244 116 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 116 N C 1.879 177.436 175.510 0.079 0.000 1.016 116 N CA 0.555 53.573 53.050 -0.053 0.000 0.866 116 N CB -0.010 38.435 38.487 -0.070 0.000 0.980 116 N HN 0.296 nan 8.380 nan 0.000 0.430 117 R N 0.644 121.190 120.500 0.078 0.000 2.115 117 R HA 0.041 4.381 4.340 -0.001 0.000 0.230 117 R C 1.947 178.281 176.300 0.056 0.000 1.111 117 R CA 0.745 56.903 56.100 0.096 0.000 0.976 117 R CB -0.144 30.186 30.300 0.050 0.000 0.870 117 R HN 0.285 nan 8.270 nan 0.000 0.445 118 I N 0.648 121.235 120.570 0.029 0.000 2.315 118 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 118 I C 2.006 178.144 176.117 0.034 0.000 1.117 118 I CA 1.307 62.615 61.300 0.013 0.000 1.404 118 I CB -0.109 37.889 38.000 -0.003 0.000 1.071 118 I HN 0.148 nan 8.210 nan 0.000 0.419 119 R N -0.190 120.342 120.500 0.053 0.000 2.200 119 R HA 0.009 4.349 4.340 -0.001 0.000 0.208 119 R C 1.217 177.655 176.300 0.229 0.000 1.033 119 R CA 0.722 56.868 56.100 0.076 0.000 1.000 119 R CB -0.062 30.230 30.300 -0.013 0.000 0.906 119 R HN 0.243 nan 8.270 nan 0.000 0.462 120 F N 1.584 121.561 119.950 0.045 0.000 2.963 120 F HA 0.312 4.839 4.527 -0.001 0.000 0.321 120 F C -0.095 175.720 175.800 0.025 0.000 1.234 120 F CA -0.646 57.426 58.000 0.120 0.000 1.296 120 F CB 0.245 39.408 39.000 0.272 0.000 0.981 120 F HN -0.106 nan 8.300 nan 0.000 0.507 121 M N 1.419 120.978 119.600 -0.068 0.000 2.253 121 M HA -0.332 4.147 4.480 -0.001 0.000 0.199 121 M C 0.322 176.315 176.300 -0.513 0.000 0.342 121 M CA 1.244 56.379 55.300 -0.275 0.000 0.417 121 M CB -1.450 30.962 32.600 -0.313 0.000 1.338 121 M HN 0.460 nan 8.290 nan 0.000 0.920 122 D N -1.025 119.218 120.400 -0.262 0.000 3.012 122 D HA -0.180 4.460 4.640 -0.001 0.000 0.222 122 D C -0.205 175.956 176.300 -0.232 0.000 1.167 122 D CA 1.527 55.396 54.000 -0.218 0.000 0.854 122 D CB -0.189 40.481 40.800 -0.217 0.000 1.107 122 D HN 0.735 nan 8.370 nan 0.000 0.421 123 H N -0.293 118.767 119.070 -0.016 0.000 2.669 123 H HA 0.481 5.036 4.556 -0.002 0.000 0.318 123 H C -0.056 175.415 175.328 0.238 0.000 1.429 123 H CA -0.431 55.616 56.048 -0.001 0.000 1.460 123 H CB 0.327 29.926 29.762 -0.272 0.000 1.784 123 H HN -0.061 nan 8.280 nan 0.000 0.750 124 D N 0.737 121.381 120.400 0.406 0.000 2.365 124 D HA 0.083 4.723 4.640 -0.001 0.000 0.237 124 D C -0.595 175.977 176.300 0.454 0.000 1.190 124 D CA 0.083 54.293 54.000 0.349 0.000 0.867 124 D CB -0.210 40.708 40.800 0.197 0.000 1.050 124 D HN 0.293 nan 8.370 nan 0.000 0.491 125 Y N 4.273 124.722 120.300 0.247 0.000 2.341 125 Y HA 0.343 4.891 4.550 -0.002 0.000 0.340 125 Y C -1.967 173.909 175.900 -0.040 0.000 0.997 125 Y CA -2.265 55.780 58.100 -0.091 0.000 1.149 125 Y CB 1.325 39.616 38.460 -0.283 0.000 1.171 125 Y HN 0.254 nan 8.280 nan 0.000 0.494 126 P HA 0.197 nan 4.420 nan 0.000 0.280 126 P C -1.027 176.433 177.300 0.266 0.000 1.386 126 P CA -0.178 62.983 63.100 0.102 0.000 0.899 126 P CB 0.730 32.414 31.700 -0.027 0.000 1.098 127 A N 3.971 126.991 122.820 0.333 0.000 2.535 127 A HA 0.294 4.613 4.320 -0.001 0.000 0.290 127 A C 0.443 178.302 177.584 0.459 0.000 1.270 127 A CA 0.374 52.642 52.037 0.385 0.000 0.937 127 A CB -0.755 18.375 19.000 0.217 0.000 1.096 127 A HN 0.478 nan 8.150 nan 0.000 0.534 128 T N 2.413 117.158 114.554 0.320 0.000 2.797 128 T HA 0.578 4.928 4.350 -0.001 0.000 0.279 128 T C 0.498 174.955 174.700 -0.405 0.000 0.991 128 T CA 0.168 62.301 62.100 0.055 0.000 0.979 128 T CB 1.551 70.425 68.868 0.011 0.000 0.943 128 T HN 0.951 nan 8.240 nan 0.000 0.444 129 A N 2.928 125.268 122.820 -0.799 0.000 2.462 129 A HA 0.476 4.796 4.320 -0.001 0.000 0.243 129 A C 0.710 178.030 177.584 -0.440 0.000 1.076 129 A CA -0.464 50.871 52.037 -1.171 0.000 0.773 129 A CB -0.037 18.523 19.000 -0.732 0.000 1.010 129 A HN 0.778 nan 8.150 nan 0.000 0.493 130 S N 1.340 116.844 115.700 -0.328 0.000 2.544 130 S HA 0.054 4.523 4.470 -0.001 0.000 0.290 130 S C 0.746 175.317 174.600 -0.048 0.000 1.276 130 S CA -0.130 58.001 58.200 -0.115 0.000 1.075 130 S CB -0.075 63.079 63.200 -0.075 0.000 0.849 130 S HN 0.655 nan 8.310 nan 0.000 0.494 131 F N 3.001 122.889 119.950 -0.104 0.000 2.192 131 F HA -0.192 4.335 4.527 -0.001 0.000 0.301 131 F C 1.644 177.410 175.800 -0.057 0.000 1.079 131 F CA 1.700 59.654 58.000 -0.076 0.000 1.303 131 F CB -0.177 38.788 39.000 -0.058 0.000 1.024 131 F HN 0.542 nan 8.300 nan 0.000 0.494 132 D N -0.224 120.120 120.400 -0.094 0.000 2.117 132 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 132 D C 2.532 178.717 176.300 -0.191 0.000 0.987 132 D CA 1.636 55.545 54.000 -0.152 0.000 0.829 132 D CB -0.514 40.263 40.800 -0.038 0.000 0.961 132 D HN 0.234 nan 8.370 nan 0.000 0.460 133 V N 0.599 120.428 119.914 -0.143 0.000 2.358 133 V HA -0.175 3.944 4.120 -0.001 0.000 0.246 133 V C 2.661 178.657 176.094 -0.163 0.000 1.047 133 V CA 0.879 63.105 62.300 -0.123 0.000 1.035 133 V CB -0.425 31.348 31.823 -0.084 0.000 0.658 133 V HN 0.043 nan 8.190 nan 0.000 0.452 134 V N -0.946 118.843 119.914 -0.209 0.000 2.287 134 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 134 V C 2.552 178.489 176.094 -0.262 0.000 1.053 134 V CA 2.312 64.492 62.300 -0.201 0.000 1.027 134 V CB -0.813 30.902 31.823 -0.180 0.000 0.646 134 V HN 0.632 nan 8.190 nan 0.000 0.447 135 C N 0.116 119.154 119.300 -0.437 0.000 2.429 135 C HA -0.074 4.386 4.460 -0.001 0.000 0.277 135 C C 3.114 177.974 174.990 -0.217 0.000 1.262 135 C CA 0.789 59.569 59.018 -0.397 0.000 1.733 135 C CB -1.307 26.095 27.740 -0.564 0.000 2.010 135 C HN 0.640 nan 8.230 nan 0.000 0.483 136 A N 0.158 122.868 122.820 -0.184 0.000 1.902 136 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 136 A C 2.101 179.626 177.584 -0.099 0.000 1.181 136 A CA 1.491 53.459 52.037 -0.115 0.000 0.623 136 A CB -0.577 18.368 19.000 -0.092 0.000 0.818 136 A HN 0.624 nan 8.150 nan 0.000 0.443 137 L N -0.722 120.436 121.223 -0.109 0.000 2.056 137 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 137 L C 2.505 179.325 176.870 -0.082 0.000 1.078 137 L CA 0.958 55.741 54.840 -0.095 0.000 0.749 137 L CB -0.475 41.527 42.059 -0.095 0.000 0.901 137 L HN 0.246 nan 8.230 nan 0.000 0.433 138 V N -0.420 119.441 119.914 -0.089 0.000 2.358 138 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 138 V C 2.063 178.123 176.094 -0.057 0.000 1.047 138 V CA 1.688 63.948 62.300 -0.068 0.000 1.035 138 V CB -0.486 31.294 31.823 -0.072 0.000 0.658 138 V HN 0.416 nan 8.190 nan 0.000 0.452 139 D N 0.621 120.981 120.400 -0.067 0.000 2.117 139 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 139 D C 2.255 178.532 176.300 -0.037 0.000 0.987 139 D CA 1.616 55.587 54.000 -0.049 0.000 0.829 139 D CB -0.295 40.474 40.800 -0.052 0.000 0.961 139 D HN 0.430 nan 8.370 nan 0.000 0.460 140 A N 1.290 124.083 122.820 -0.044 0.000 1.883 140 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 140 A C 2.353 179.919 177.584 -0.030 0.000 1.186 140 A CA 2.377 54.394 52.037 -0.034 0.000 0.624 140 A CB -0.768 18.204 19.000 -0.046 0.000 0.822 140 A HN 0.242 nan 8.150 nan 0.000 0.444 141 A N -0.344 122.453 122.820 -0.038 0.000 1.902 141 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 141 A C 2.126 179.699 177.584 -0.019 0.000 1.181 141 A CA 1.883 53.902 52.037 -0.031 0.000 0.623 141 A CB -0.412 18.567 19.000 -0.035 0.000 0.818 141 A HN 0.565 nan 8.150 nan 0.000 0.443 142 K N -0.631 119.758 120.400 -0.019 0.000 2.057 142 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 142 K C 1.947 178.543 176.600 -0.007 0.000 1.050 142 K CA 1.236 57.516 56.287 -0.011 0.000 0.935 142 K CB -0.107 32.386 32.500 -0.013 0.000 0.715 142 K HN 0.350 nan 8.250 nan 0.000 0.439 143 E N 0.927 121.122 120.200 -0.008 0.000 2.106 143 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 143 E C 1.908 178.509 176.600 0.001 0.000 0.984 143 E CA 0.972 57.371 56.400 -0.003 0.000 0.806 143 E CB -0.006 29.692 29.700 -0.002 0.000 0.750 143 E HN 0.311 nan 8.360 nan 0.000 0.458 144 L N 0.470 121.693 121.223 -0.000 0.000 2.554 144 L HA 0.034 4.373 4.340 -0.001 0.000 0.226 144 L C 0.440 177.312 176.870 0.004 0.000 1.137 144 L CA -0.087 54.756 54.840 0.005 0.000 0.863 144 L CB -0.399 41.661 42.059 0.002 0.000 0.985 144 L HN 0.095 nan 8.230 nan 0.000 0.451 145 N N 1.106 119.806 118.700 0.001 0.000 2.725 145 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 145 N C -0.624 174.888 175.510 0.004 0.000 1.031 145 N CA 0.445 53.496 53.050 0.003 0.000 0.720 145 N CB -1.146 37.344 38.487 0.005 0.000 0.930 145 N HN 0.321 nan 8.380 nan 0.000 0.543 146 I N 0.851 121.421 120.570 -0.001 0.000 2.330 146 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 146 I C -1.810 174.306 176.117 -0.000 0.000 1.001 146 I CA -2.061 59.239 61.300 -0.000 0.000 1.193 146 I CB 1.365 39.360 38.000 -0.008 0.000 1.345 146 I HN 0.033 nan 8.210 nan 0.000 0.461 147 P HA 0.128 nan 4.420 nan 0.000 0.261 147 P C -0.880 176.426 177.300 0.011 0.000 1.183 147 P CA 0.100 63.208 63.100 0.013 0.000 0.761 147 P CB 0.598 32.313 31.700 0.024 0.000 0.785 148 A N 2.908 125.733 122.820 0.009 0.000 2.520 148 A HA 0.628 4.947 4.320 -0.001 0.000 0.298 148 A C -1.084 176.511 177.584 0.018 0.000 1.051 148 A CA -0.762 51.279 52.037 0.007 0.000 0.690 148 A CB 1.291 20.284 19.000 -0.012 0.000 1.281 148 A HN 0.268 nan 8.150 nan 0.000 0.402 149 K N 0.636 121.055 120.400 0.032 0.000 2.183 149 K HA 0.611 4.930 4.320 -0.001 0.000 0.274 149 K C -0.747 175.890 176.600 0.061 0.000 1.009 149 K CA -0.300 56.013 56.287 0.043 0.000 0.888 149 K CB 1.703 34.234 32.500 0.051 0.000 1.078 149 K HN 0.387 nan 8.250 nan 0.000 0.459 150 V N 2.337 122.283 119.914 0.054 0.000 2.398 150 V HA 0.884 5.003 4.120 -0.001 0.000 0.286 150 V C 0.472 176.610 176.094 0.073 0.000 1.026 150 V CA -0.323 62.020 62.300 0.071 0.000 0.868 150 V CB 1.115 32.964 31.823 0.043 0.000 0.982 150 V HN 0.905 nan 8.190 nan 0.000 0.443 151 G N 4.051 112.917 108.800 0.109 0.000 2.325 151 G HA2 0.287 4.246 3.960 -0.001 0.000 0.295 151 G HA3 0.287 4.246 3.960 -0.001 0.000 0.295 151 G C -1.452 173.464 174.900 0.027 0.000 1.274 151 G CA -1.055 44.076 45.100 0.051 0.000 0.857 151 G HN 0.511 nan 8.290 nan 0.000 0.499 152 K N -0.189 120.148 120.400 -0.105 0.000 2.326 152 K HA 0.511 4.831 4.320 -0.001 0.000 0.275 152 K C 0.459 176.891 176.600 -0.279 0.000 1.018 152 K CA 0.319 56.474 56.287 -0.220 0.000 0.962 152 K CB 1.273 33.478 32.500 -0.492 0.000 0.953 152 K HN 0.713 nan 8.250 nan 0.000 0.475 153 G N 1.221 109.720 108.800 -0.500 0.000 2.685 153 G HA2 0.638 4.598 3.960 -0.001 0.000 0.298 153 G HA3 0.638 4.598 3.960 -0.001 0.000 0.298 153 G C -1.813 173.048 174.900 -0.065 0.000 1.277 153 G CA -0.532 44.093 45.100 -0.791 0.000 0.986 153 G HN 0.453 nan 8.290 nan 0.000 0.487 154 F N 0.428 120.271 119.950 -0.179 0.000 2.557 154 F HA 0.598 5.124 4.527 -0.001 0.000 0.316 154 F C -0.273 175.468 175.800 -0.097 0.000 1.141 154 F CA -0.838 57.103 58.000 -0.098 0.000 0.922 154 F CB 2.390 41.277 39.000 -0.189 0.000 1.194 154 F HN 0.294 nan 8.300 nan 0.000 0.443 155 S N 4.127 119.410 115.700 -0.694 0.000 2.423 155 S HA 0.298 4.768 4.470 -0.001 0.000 0.317 155 S C -0.095 174.077 174.600 -0.712 0.000 1.065 155 S CA -0.459 57.449 58.200 -0.487 0.000 1.111 155 S CB 1.015 63.999 63.200 -0.360 0.000 0.968 155 S HN 0.719 nan 8.310 nan 0.000 0.474 156 T N 1.355 115.686 114.554 -0.371 0.000 2.922 156 T HA 0.230 4.579 4.350 -0.001 0.000 0.285 156 T C 0.449 175.098 174.700 -0.084 0.000 1.005 156 T CA -0.520 61.472 62.100 -0.180 0.000 1.061 156 T CB 0.786 69.738 68.868 0.140 0.000 1.007 156 T HN 0.377 nan 8.240 nan 0.000 0.502 157 D N 1.578 121.952 120.400 -0.043 0.000 2.346 157 D HA 0.179 4.819 4.640 -0.001 0.000 0.206 157 D C -0.333 175.995 176.300 0.046 0.000 1.001 157 D CA 0.390 54.384 54.000 -0.010 0.000 0.871 157 D CB 0.202 40.994 40.800 -0.013 0.000 0.943 157 D HN 0.164 nan 8.370 nan 0.000 0.518 158 L N 1.197 122.460 121.223 0.067 0.000 2.366 158 L HA 0.221 4.561 4.340 -0.001 0.000 0.266 158 L C 0.574 177.494 176.870 0.084 0.000 1.010 158 L CA -0.632 54.268 54.840 0.099 0.000 0.879 158 L CB 0.575 42.689 42.059 0.091 0.000 1.228 158 L HN -0.106 nan 8.230 nan 0.000 0.439 159 F N 3.396 123.303 119.950 -0.071 0.000 2.126 159 F HA -0.161 4.366 4.527 -0.001 0.000 0.299 159 F C 0.546 176.139 175.800 -0.345 0.000 1.096 159 F CA 1.432 59.292 58.000 -0.232 0.000 1.255 159 F CB 0.108 38.894 39.000 -0.357 0.000 0.997 159 F HN 0.359 nan 8.300 nan 0.000 0.479 160 Y N 1.443 121.871 120.300 0.214 0.000 2.802 160 Y HA 0.196 4.746 4.550 -0.001 0.000 0.330 160 Y C 0.130 176.057 175.900 0.045 0.000 1.193 160 Y CA -1.050 57.114 58.100 0.107 0.000 1.427 160 Y CB -0.579 37.978 38.460 0.162 0.000 1.357 160 Y HN -0.099 nan 8.280 nan 0.000 0.501 161 N N 3.749 122.486 118.700 0.061 0.000 2.452 161 N HA 0.080 4.820 4.740 -0.001 0.000 0.266 161 N C -1.705 173.834 175.510 0.049 0.000 1.175 161 N CA -1.449 51.626 53.050 0.042 0.000 0.945 161 N CB 1.425 39.901 38.487 -0.018 0.000 1.063 161 N HN 0.293 nan 8.380 nan 0.000 0.472 162 P HA -0.021 nan 4.420 nan 0.000 0.220 162 P C -0.327 176.983 177.300 0.016 0.000 1.152 162 P CA 0.959 64.083 63.100 0.039 0.000 0.812 162 P CB 0.302 32.026 31.700 0.039 0.000 0.792 163 Q N 0.161 119.963 119.800 0.004 0.000 2.664 163 Q HA 0.077 4.416 4.340 -0.001 0.000 0.223 163 Q C 0.862 176.842 176.000 -0.034 0.000 1.298 163 Q CA 0.139 55.933 55.803 -0.016 0.000 0.965 163 Q CB -0.165 28.558 28.738 -0.025 0.000 1.510 163 Q HN 0.288 nan 8.270 nan 0.000 0.567 164 T N -1.911 112.630 114.554 -0.022 0.000 2.977 164 T HA -0.148 4.202 4.350 -0.001 0.000 0.271 164 T C 1.170 175.845 174.700 -0.041 0.000 1.105 164 T CA 0.970 63.053 62.100 -0.028 0.000 1.116 164 T CB 0.134 68.996 68.868 -0.010 0.000 0.878 164 T HN 0.468 nan 8.240 nan 0.000 0.509 165 E N 0.087 120.262 120.200 -0.043 0.000 2.371 165 E HA 0.118 4.467 4.350 -0.001 0.000 0.194 165 E C 1.832 178.385 176.600 -0.078 0.000 1.012 165 E CA 0.094 56.467 56.400 -0.046 0.000 0.860 165 E CB -0.140 29.541 29.700 -0.032 0.000 0.811 165 E HN 0.320 nan 8.360 nan 0.000 0.502 166 L N 1.203 122.358 121.223 -0.113 0.000 2.079 166 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 166 L C 2.193 178.922 176.870 -0.235 0.000 1.081 166 L CA 1.905 56.628 54.840 -0.197 0.000 0.752 166 L CB -0.594 41.315 42.059 -0.250 0.000 0.896 166 L HN 0.034 nan 8.230 nan 0.000 0.433 167 A N -1.262 121.448 122.820 -0.184 0.000 1.873 167 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 167 A C 2.211 179.729 177.584 -0.110 0.000 1.193 167 A CA 1.924 53.863 52.037 -0.162 0.000 0.629 167 A CB -0.652 18.286 19.000 -0.104 0.000 0.826 167 A HN 0.583 nan 8.150 nan 0.000 0.447 168 Q N -0.762 118.996 119.800 -0.070 0.000 2.167 168 Q HA -0.019 4.321 4.340 -0.001 0.000 0.202 168 Q C 2.157 178.133 176.000 -0.041 0.000 0.970 168 Q CA 0.752 56.531 55.803 -0.040 0.000 0.855 168 Q CB -0.349 28.373 28.738 -0.025 0.000 0.911 168 Q HN 0.726 nan 8.270 nan 0.000 0.438 169 L N -0.056 121.138 121.223 -0.048 0.000 2.017 169 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 169 L C 2.295 179.218 176.870 0.088 0.000 1.073 169 L CA 1.104 55.957 54.840 0.020 0.000 0.745 169 L CB -0.186 41.867 42.059 -0.011 0.000 0.894 169 L HN 0.298 nan 8.230 nan 0.000 0.432 170 M N -0.900 118.652 119.600 -0.080 0.000 2.296 170 M HA -0.210 4.270 4.480 -0.001 0.000 0.265 170 M C 1.818 178.210 176.300 0.152 0.000 1.064 170 M CA 1.514 56.782 55.300 -0.054 0.000 1.109 170 M CB -0.564 31.757 32.600 -0.464 0.000 1.396 170 M HN 0.297 nan 8.290 nan 0.000 0.430 171 N N 1.048 119.763 118.700 0.025 0.000 2.188 171 N HA -0.122 4.618 4.740 -0.001 0.000 0.184 171 N C 1.384 176.806 175.510 -0.147 0.000 1.018 171 N CA 1.416 54.471 53.050 0.008 0.000 0.858 171 N CB 0.038 38.532 38.487 0.013 0.000 0.989 171 N HN 0.239 nan 8.380 nan 0.000 0.426 172 K N -1.061 119.234 120.400 -0.176 0.000 2.097 172 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 172 K C 0.955 177.154 176.600 -0.668 0.000 1.049 172 K CA 1.025 57.069 56.287 -0.405 0.000 0.933 172 K CB -0.185 32.101 32.500 -0.356 0.000 0.717 172 K HN 0.233 nan 8.250 nan 0.000 0.442 173 F N 0.224 120.066 119.950 -0.180 0.000 2.765 173 F HA 0.080 4.607 4.527 -0.000 0.000 0.302 173 F C 0.035 175.792 175.800 -0.071 0.000 1.111 173 F CA 0.249 58.207 58.000 -0.069 0.000 1.359 173 F CB -0.046 39.074 39.000 0.201 0.000 1.097 173 F HN 0.116 nan 8.300 nan 0.000 0.577 174 H N -1.661 117.524 119.070 0.190 0.000 2.826 174 H HA -0.189 4.366 4.556 -0.001 0.000 0.306 174 H C -0.187 175.171 175.328 0.050 0.000 1.235 174 H CA 0.026 56.128 56.048 0.091 0.000 1.150 174 H CB -2.445 27.326 29.762 0.016 0.000 1.409 174 H HN 0.105 nan 8.280 nan 0.000 0.420 175 F N 0.203 120.207 119.950 0.090 0.000 2.484 175 F HA 0.012 4.538 4.527 -0.001 0.000 0.360 175 F C 1.714 177.528 175.800 0.023 0.000 1.101 175 F CA -0.393 57.627 58.000 0.034 0.000 1.251 175 F CB 0.549 39.537 39.000 -0.020 0.000 1.132 175 F HN -0.045 nan 8.300 nan 0.000 0.570 176 L N 2.518 123.820 121.223 0.132 0.000 2.049 176 L HA 0.182 4.521 4.340 -0.001 0.000 0.203 176 L C 1.033 177.958 176.870 0.093 0.000 1.074 176 L CA 1.308 56.212 54.840 0.107 0.000 0.749 176 L CB -1.046 41.086 42.059 0.122 0.000 0.907 176 L HN 0.696 nan 8.230 nan 0.000 0.439 177 A N -2.143 120.747 122.820 0.117 0.000 2.588 177 A HA 0.714 5.033 4.320 -0.001 0.000 0.290 177 A C -1.557 176.102 177.584 0.125 0.000 1.136 177 A CA -0.480 51.626 52.037 0.115 0.000 0.681 177 A CB 1.263 20.392 19.000 0.216 0.000 1.282 177 A HN -0.223 nan 8.150 nan 0.000 0.421 178 V N 1.113 121.100 119.914 0.121 0.000 2.604 178 V HA 0.691 4.810 4.120 -0.001 0.000 0.305 178 V C -0.285 175.905 176.094 0.160 0.000 1.043 178 V CA -0.299 62.086 62.300 0.141 0.000 0.888 178 V CB 1.324 33.196 31.823 0.080 0.000 0.995 178 V HN 1.188 nan 8.190 nan 0.000 0.429 179 E N 3.864 124.160 120.200 0.160 0.000 2.359 179 E HA 0.659 5.008 4.350 -0.001 0.000 0.223 179 E C -0.666 175.975 176.600 0.069 0.000 0.877 179 E CA -0.867 55.624 56.400 0.153 0.000 0.887 179 E CB 1.375 31.207 29.700 0.221 0.000 1.890 179 E HN 0.347 nan 8.360 nan 0.000 0.419 180 M N -0.358 119.271 119.600 0.049 0.000 3.039 180 M HA 0.374 4.853 4.480 -0.001 0.000 0.442 180 M C -0.620 175.632 176.300 -0.080 0.000 1.408 180 M CA 0.172 55.462 55.300 -0.018 0.000 0.804 180 M CB 0.758 33.381 32.600 0.038 0.000 1.471 180 M HN 0.489 nan 8.290 nan 0.000 0.516 181 E N -1.003 119.124 120.200 -0.122 0.000 2.661 181 E HA 0.191 4.540 4.350 -0.001 0.000 0.202 181 E C 1.555 177.972 176.600 -0.305 0.000 0.911 181 E CA 0.301 56.565 56.400 -0.226 0.000 1.581 181 E CB 0.283 29.773 29.700 -0.350 0.000 1.667 181 E HN 0.073 nan 8.360 nan 0.000 0.911 182 S N 1.412 116.926 115.700 -0.311 0.000 2.378 182 S HA -0.319 4.150 4.470 -0.001 0.000 0.229 182 S C 2.122 176.194 174.600 -0.880 0.000 1.052 182 S CA 1.725 59.525 58.200 -0.668 0.000 1.084 182 S CB -0.538 62.432 63.200 -0.384 0.000 0.950 182 S HN 0.432 nan 8.310 nan 0.000 0.440 183 A N 0.835 123.360 122.820 -0.492 0.000 2.076 183 A HA 0.048 4.368 4.320 -0.001 0.000 0.220 183 A C 2.195 179.619 177.584 -0.267 0.000 1.160 183 A CA 1.775 53.613 52.037 -0.331 0.000 0.653 183 A CB -1.022 17.826 19.000 -0.254 0.000 0.801 183 A HN 0.561 nan 8.150 nan 0.000 0.455 184 G N -0.964 107.672 108.800 -0.274 0.000 2.459 184 G HA2 0.031 3.990 3.960 -0.001 0.000 0.213 184 G HA3 0.031 3.990 3.960 -0.001 0.000 0.213 184 G C 1.497 176.311 174.900 -0.144 0.000 1.155 184 G CA 0.568 45.553 45.100 -0.191 0.000 0.811 184 G HN 0.381 nan 8.290 nan 0.000 0.534 185 L N -0.125 120.983 121.223 -0.191 0.000 1.994 185 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 185 L C 2.761 179.744 176.870 0.189 0.000 1.071 185 L CA 1.512 56.334 54.840 -0.031 0.000 0.745 185 L CB -0.431 41.578 42.059 -0.082 0.000 0.892 185 L HN 0.294 nan 8.230 nan 0.000 0.431 186 F N 0.270 120.240 119.950 0.033 0.000 2.063 186 F HA -0.244 4.282 4.527 -0.002 0.000 0.298 186 F C -0.026 175.779 175.800 0.009 0.000 1.109 186 F CA 0.838 58.865 58.000 0.044 0.000 1.212 186 F CB -1.930 37.107 39.000 0.061 0.000 0.973 186 F HN 0.243 nan 8.300 nan 0.000 0.480 187 P HA -0.142 nan 4.420 nan 0.000 0.218 187 P C 1.519 178.795 177.300 -0.041 0.000 1.149 187 P CA 1.381 64.391 63.100 -0.149 0.000 0.817 187 P CB -0.094 31.243 31.700 -0.604 0.000 0.785 188 I N -0.728 119.872 120.570 0.050 0.000 2.315 188 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 188 I C 2.280 178.499 176.117 0.170 0.000 1.117 188 I CA 1.337 62.738 61.300 0.167 0.000 1.404 188 I CB -0.751 37.398 38.000 0.248 0.000 1.071 188 I HN -0.074 nan 8.210 nan 0.000 0.419 189 A N 0.634 123.504 122.820 0.083 0.000 1.902 189 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 189 A C 1.939 179.434 177.584 -0.147 0.000 1.181 189 A CA 2.021 53.907 52.037 -0.250 0.000 0.623 189 A CB -0.561 18.404 19.000 -0.058 0.000 0.818 189 A HN 0.327 nan 8.150 nan 0.000 0.443 190 D N -0.355 120.036 120.400 -0.015 0.000 2.104 190 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 190 D C 1.825 178.106 176.300 -0.032 0.000 0.994 190 D CA 1.368 55.370 54.000 0.003 0.000 0.830 190 D CB -0.531 40.328 40.800 0.100 0.000 0.959 190 D HN 0.335 nan 8.370 nan 0.000 0.452 191 L N -0.285 120.912 121.223 -0.044 0.000 2.079 191 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 191 L C 1.422 178.108 176.870 -0.307 0.000 1.081 191 L CA 1.629 56.375 54.840 -0.157 0.000 0.752 191 L CB -0.514 41.432 42.059 -0.188 0.000 0.896 191 L HN 0.069 nan 8.230 nan 0.000 0.433 192 Y N -0.210 120.017 120.300 -0.121 0.000 2.493 192 Y HA 0.363 4.914 4.550 0.001 0.000 0.275 192 Y C 1.763 177.575 175.900 -0.147 0.000 1.183 192 Y CA 0.185 58.206 58.100 -0.131 0.000 1.258 192 Y CB -0.256 38.096 38.460 -0.180 0.000 1.108 192 Y HN 0.250 nan 8.280 nan 0.000 0.521 193 G N 0.339 109.108 108.800 -0.052 0.000 2.233 193 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.270 193 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.270 193 G C 0.511 175.373 174.900 -0.063 0.000 1.011 193 G CA 0.339 45.413 45.100 -0.044 0.000 0.762 193 G HN 0.633 nan 8.290 nan 0.000 0.511 194 A N -0.898 121.823 122.820 -0.164 0.000 2.580 194 A HA 0.974 5.293 4.320 -0.001 0.000 0.275 194 A C 0.640 178.127 177.584 -0.163 0.000 1.321 194 A CA -0.398 51.509 52.037 -0.215 0.000 0.924 194 A CB 0.880 19.541 19.000 -0.565 0.000 1.512 194 A HN 0.501 nan 8.150 nan 0.000 0.492 195 R N -1.861 118.597 120.500 -0.070 0.000 2.807 195 R HA 0.717 5.057 4.340 -0.001 0.000 0.276 195 R C -1.016 175.356 176.300 0.120 0.000 0.979 195 R CA -0.352 55.754 56.100 0.009 0.000 0.928 195 R CB 2.360 32.673 30.300 0.022 0.000 1.191 195 R HN 0.990 nan 8.270 nan 0.000 0.471 196 A N 0.469 123.341 122.820 0.087 0.000 2.594 196 A HA 0.874 5.194 4.320 -0.001 0.000 0.295 196 A C -1.163 176.444 177.584 0.039 0.000 1.071 196 A CA -0.464 51.678 52.037 0.174 0.000 0.685 196 A CB 2.289 21.510 19.000 0.367 0.000 1.285 196 A HN 0.796 nan 8.150 nan 0.000 0.405 197 G N -1.420 107.473 108.800 0.156 0.000 2.608 197 G HA2 0.644 4.603 3.960 -0.001 0.000 0.291 197 G HA3 0.644 4.603 3.960 -0.001 0.000 0.291 197 G C -1.504 173.545 174.900 0.249 0.000 1.425 197 G CA 0.171 45.329 45.100 0.097 0.000 0.787 197 G HN 2.006 nan 8.290 nan 0.000 0.484 198 C N 0.231 119.644 119.300 0.188 0.000 2.880 198 C HA 0.849 5.308 4.460 -0.001 0.000 0.320 198 C C -1.160 173.688 174.990 -0.236 0.000 1.176 198 C CA -0.582 58.443 59.018 0.012 0.000 1.390 198 C CB 0.356 28.141 27.740 0.075 0.000 1.846 198 C HN 0.934 nan 8.230 nan 0.000 0.478 199 I N 5.141 125.527 120.570 -0.308 0.000 2.607 199 I HA 0.732 4.901 4.170 -0.001 0.000 0.290 199 I C -0.869 175.032 176.117 -0.361 0.000 1.129 199 I CA 0.013 61.110 61.300 -0.339 0.000 1.042 199 I CB 1.482 39.350 38.000 -0.220 0.000 1.242 199 I HN 0.840 nan 8.210 nan 0.000 0.421 200 C N 3.698 122.779 119.300 -0.365 0.000 2.994 200 C HA 0.632 5.091 4.460 -0.001 0.000 0.304 200 C C -0.018 174.889 174.990 -0.138 0.000 1.273 200 C CA -0.516 58.355 59.018 -0.244 0.000 1.537 200 C CB 2.041 29.649 27.740 -0.220 0.000 2.001 200 C HN 0.734 nan 8.230 nan 0.000 0.471 201 T N 1.250 115.753 114.554 -0.086 0.000 2.771 201 T HA 0.496 4.846 4.350 -0.001 0.000 0.281 201 T C -0.538 174.189 174.700 0.045 0.000 0.982 201 T CA -0.175 61.914 62.100 -0.019 0.000 0.978 201 T CB 0.426 69.292 68.868 -0.003 0.000 0.930 201 T HN 0.496 nan 8.240 nan 0.000 0.447 202 V N 6.297 126.245 119.914 0.056 0.000 2.450 202 V HA 0.135 4.254 4.120 -0.001 0.000 0.281 202 V C 1.536 177.682 176.094 0.086 0.000 1.019 202 V CA 0.538 62.879 62.300 0.069 0.000 1.062 202 V CB 0.635 32.496 31.823 0.064 0.000 0.979 202 V HN 1.084 nan 8.190 nan 0.000 0.477 203 S N 1.815 117.569 115.700 0.091 0.000 2.540 203 S HA 0.239 4.709 4.470 -0.001 0.000 0.218 203 S C 0.114 174.771 174.600 0.095 0.000 0.977 203 S CA -0.000 58.260 58.200 0.100 0.000 0.918 203 S CB 0.112 63.379 63.200 0.110 0.000 0.806 203 S HN 0.823 nan 8.310 nan 0.000 0.496 204 D N -0.625 119.825 120.400 0.083 0.000 2.728 204 D HA 0.243 4.882 4.640 -0.001 0.000 0.249 204 D C -2.002 174.329 176.300 0.052 0.000 1.225 204 D CA -0.410 53.642 54.000 0.088 0.000 0.748 204 D CB 0.849 41.706 40.800 0.094 0.000 1.326 204 D HN 0.107 nan 8.370 nan 0.000 0.426 205 H N 2.525 121.585 119.070 -0.016 0.000 2.466 205 H HA 0.365 4.920 4.556 -0.001 0.000 0.338 205 H C 0.846 176.100 175.328 -0.123 0.000 1.091 205 H CA -0.514 55.467 56.048 -0.112 0.000 1.207 205 H CB 1.450 31.060 29.762 -0.253 0.000 1.466 205 H HN 0.556 nan 8.280 nan 0.000 0.493 206 I N 2.035 122.581 120.570 -0.040 0.000 3.251 206 I HA 0.028 4.198 4.170 -0.001 0.000 0.277 206 I C 0.432 176.596 176.117 0.078 0.000 1.268 206 I CA 0.555 61.852 61.300 -0.004 0.000 1.449 206 I CB 0.241 38.174 38.000 -0.111 0.000 1.083 206 I HN 0.346 nan 8.210 nan 0.000 0.464 207 L N 0.846 122.211 121.223 0.236 0.000 2.554 207 L HA 0.276 4.615 4.340 -0.001 0.000 0.225 207 L C 0.056 176.941 176.870 0.025 0.000 1.104 207 L CA -0.076 54.815 54.840 0.085 0.000 0.866 207 L CB -0.283 41.855 42.059 0.133 0.000 1.047 207 L HN 0.580 nan 8.230 nan 0.000 0.468 208 H N -4.841 114.265 119.070 0.061 0.000 2.935 208 H HA 0.313 4.868 4.556 -0.001 0.000 0.297 208 H C -1.171 174.208 175.328 0.086 0.000 1.423 208 H CA -1.240 54.818 56.048 0.017 0.000 1.161 208 H CB 0.425 30.138 29.762 -0.082 0.000 1.841 208 H HN -0.048 nan 8.280 nan 0.000 0.506 209 H N 0.280 119.499 119.070 0.248 0.000 2.562 209 H HA 0.490 5.045 4.556 -0.001 0.000 0.314 209 H C -0.537 174.909 175.328 0.196 0.000 1.079 209 H CA -0.034 56.122 56.048 0.180 0.000 1.349 209 H CB 0.769 30.594 29.762 0.104 0.000 1.432 209 H HN 0.645 nan 8.280 nan 0.000 0.479 217 R N 1.022 121.557 120.500 0.058 0.000 2.240 217 R HA 0.207 4.546 4.340 -0.001 0.000 0.203 217 R C 1.914 178.280 176.300 0.110 0.000 1.011 217 R CA 0.740 56.889 56.100 0.081 0.000 1.007 217 R CB -0.048 30.293 30.300 0.067 0.000 0.911 217 R HN -0.010 nan 8.270 nan 0.000 0.468 218 Q N 1.567 121.416 119.800 0.083 0.000 2.062 218 Q HA -0.023 4.317 4.340 -0.001 0.000 0.196 218 Q C 1.503 177.592 176.000 0.147 0.000 0.967 218 Q CA 1.509 57.374 55.803 0.103 0.000 0.832 218 Q CB -0.413 28.356 28.738 0.052 0.000 0.899 218 Q HN 0.571 nan 8.270 nan 0.000 0.442 219 N N 0.217 118.979 118.700 0.102 0.000 2.061 219 N HA -0.172 4.567 4.740 -0.001 0.000 0.193 219 N C 1.886 177.455 175.510 0.099 0.000 1.030 219 N CA 1.309 54.414 53.050 0.092 0.000 0.856 219 N CB -0.093 38.432 38.487 0.063 0.000 1.023 219 N HN 0.069 nan 8.380 nan 0.000 0.424 220 S N 0.110 115.871 115.700 0.102 0.000 2.368 220 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 220 S C 1.648 176.296 174.600 0.080 0.000 1.030 220 S CA 0.869 59.117 58.200 0.081 0.000 0.999 220 S CB -0.325 62.927 63.200 0.086 0.000 0.844 220 S HN 0.337 nan 8.310 nan 0.000 0.459 221 F N 1.991 121.950 119.950 0.015 0.000 2.186 221 F HA -0.007 4.519 4.527 -0.001 0.000 0.299 221 F C 2.422 178.228 175.800 0.009 0.000 1.090 221 F CA 1.556 59.559 58.000 0.006 0.000 1.307 221 F CB -0.338 38.672 39.000 0.017 0.000 1.019 221 F HN 0.293 nan 8.300 nan 0.000 0.489 222 Q N -0.203 119.749 119.800 0.253 0.000 2.119 222 Q HA -0.178 4.161 4.340 -0.001 0.000 0.201 222 Q C 1.867 177.899 176.000 0.054 0.000 0.972 222 Q CA 1.724 57.655 55.803 0.214 0.000 0.847 222 Q CB -0.490 28.384 28.738 0.226 0.000 0.903 222 Q HN 0.584 nan 8.270 nan 0.000 0.433 223 N N 0.669 119.382 118.700 0.022 0.000 2.188 223 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 223 N C 1.885 177.336 175.510 -0.098 0.000 1.018 223 N CA 0.917 53.956 53.050 -0.019 0.000 0.858 223 N CB -0.087 38.398 38.487 -0.003 0.000 0.989 223 N HN 0.222 nan 8.380 nan 0.000 0.426 224 M N 0.336 119.834 119.600 -0.169 0.000 2.117 224 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 224 M C 1.594 177.700 176.300 -0.325 0.000 1.065 224 M CA 1.368 56.511 55.300 -0.261 0.000 1.114 224 M CB 0.079 32.452 32.600 -0.377 0.000 1.361 224 M HN 0.110 nan 8.290 nan 0.000 0.408 225 M N 0.495 119.861 119.600 -0.390 0.000 2.175 225 M HA -0.141 4.338 4.480 -0.001 0.000 0.264 225 M C 1.902 177.963 176.300 -0.398 0.000 1.063 225 M CA 1.640 56.647 55.300 -0.489 0.000 1.119 225 M CB -1.168 31.022 32.600 -0.683 0.000 1.377 225 M HN 0.294 nan 8.290 nan 0.000 0.415 226 K N 0.269 120.534 120.400 -0.225 0.000 2.026 226 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 226 K C 1.997 178.519 176.600 -0.130 0.000 1.048 226 K CA 1.210 57.427 56.287 -0.117 0.000 0.929 226 K CB -0.246 32.246 32.500 -0.014 0.000 0.713 226 K HN 0.271 nan 8.250 nan 0.000 0.439 227 I N 0.955 121.444 120.570 -0.135 0.000 2.163 227 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 227 I C 2.549 178.577 176.117 -0.149 0.000 1.085 227 I CA 1.255 62.483 61.300 -0.119 0.000 1.347 227 I CB -0.440 37.490 38.000 -0.116 0.000 1.044 227 I HN 0.173 nan 8.210 nan 0.000 0.408 228 A N 0.965 123.662 122.820 -0.205 0.000 1.877 228 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 228 A C 2.306 179.752 177.584 -0.230 0.000 1.186 228 A CA 1.475 53.386 52.037 -0.210 0.000 0.620 228 A CB -0.912 17.937 19.000 -0.251 0.000 0.822 228 A HN 0.360 nan 8.150 nan 0.000 0.443 229 L N -0.592 120.431 121.223 -0.333 0.000 1.994 229 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 229 L C 2.753 179.479 176.870 -0.239 0.000 1.071 229 L CA 1.478 56.031 54.840 -0.478 0.000 0.745 229 L CB -0.581 40.943 42.059 -0.892 0.000 0.892 229 L HN 0.342 nan 8.230 nan 0.000 0.431 230 E N 0.185 120.324 120.200 -0.101 0.000 2.077 230 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 230 E C 2.300 178.896 176.600 -0.006 0.000 0.989 230 E CA 1.440 57.856 56.400 0.028 0.000 0.800 230 E CB -0.367 29.351 29.700 0.030 0.000 0.746 230 E HN 0.481 nan 8.360 nan 0.000 0.452 231 A N 1.606 124.394 122.820 -0.053 0.000 1.940 231 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 231 A C 2.447 180.007 177.584 -0.041 0.000 1.176 231 A CA 2.163 54.168 52.037 -0.054 0.000 0.631 231 A CB -0.616 18.337 19.000 -0.078 0.000 0.814 231 A HN 0.272 nan 8.150 nan 0.000 0.446 232 A N -0.030 122.757 122.820 -0.055 0.000 1.908 232 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 232 A C 2.022 179.614 177.584 0.012 0.000 1.181 232 A CA 1.713 53.730 52.037 -0.033 0.000 0.627 232 A CB -0.483 18.476 19.000 -0.068 0.000 0.818 232 A HN 0.413 nan 8.150 nan 0.000 0.445 233 I N -0.064 120.532 120.570 0.042 0.000 2.252 233 I HA -0.194 3.976 4.170 -0.001 0.000 0.245 233 I C 2.184 178.326 176.117 0.040 0.000 1.102 233 I CA 1.570 62.915 61.300 0.074 0.000 1.385 233 I CB -1.180 36.895 38.000 0.126 0.000 1.064 233 I HN 0.370 nan 8.210 nan 0.000 0.414 234 K N 0.272 120.686 120.400 0.022 0.000 2.211 234 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 234 K C 0.997 177.598 176.600 0.002 0.000 1.047 234 K CA 0.628 56.919 56.287 0.007 0.000 0.935 234 K CB -0.057 32.437 32.500 -0.010 0.000 0.728 234 K HN 0.234 nan 8.250 nan 0.000 0.452 235 L N 0.000 121.224 121.223 0.002 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.842 54.840 0.004 0.000 0.813 235 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502