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 3jtl_1_A DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.374 177.584 -0.350 0.000 1.274 7 A CA 0.000 51.892 52.037 -0.242 0.000 0.836 7 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 8 Y N 1.006 121.278 120.300 -0.047 0.000 2.756 8 Y HA 0.237 4.787 4.550 -0.000 0.000 0.300 8 Y C 0.789 176.704 175.900 0.025 0.000 1.113 8 Y CA 0.173 58.281 58.100 0.014 0.000 1.291 8 Y CB 0.687 39.196 38.460 0.081 0.000 1.175 8 Y HN 0.648 nan 8.280 nan 0.000 0.534 9 D N -1.568 118.871 120.400 0.066 0.000 2.623 9 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 9 D C 1.170 177.513 176.300 0.072 0.000 1.294 9 D CA -0.071 53.960 54.000 0.051 0.000 0.824 9 D CB 0.265 41.038 40.800 -0.044 0.000 1.070 9 D HN 0.031 nan 8.370 nan 0.000 0.487 10 R N 0.277 120.803 120.500 0.043 0.000 2.365 10 R HA 0.530 4.870 4.340 -0.000 0.000 0.223 10 R C -0.092 176.223 176.300 0.025 0.000 0.899 10 R CA 0.205 56.327 56.100 0.037 0.000 1.059 10 R CB 0.962 31.265 30.300 0.005 0.000 1.086 10 R HN 0.237 nan 8.270 nan 0.000 0.522 11 A N -0.261 122.568 122.820 0.016 0.000 2.459 11 A HA 0.356 4.676 4.320 -0.000 0.000 0.296 11 A C 0.158 177.724 177.584 -0.030 0.000 1.039 11 A CA -0.621 51.413 52.037 -0.005 0.000 0.698 11 A CB 0.801 19.796 19.000 -0.008 0.000 1.261 11 A HN 0.085 nan 8.150 nan 0.000 0.405 12 I N 2.399 122.944 120.570 -0.042 0.000 2.567 12 I HA -0.132 4.038 4.170 -0.000 0.000 0.257 12 I C 2.139 178.171 176.117 -0.141 0.000 1.184 12 I CA 2.685 63.939 61.300 -0.078 0.000 1.451 12 I CB 0.080 38.049 38.000 -0.053 0.000 1.089 12 I HN 0.718 nan 8.210 nan 0.000 0.441 13 T N -2.874 111.607 114.554 -0.121 0.000 3.144 13 T HA 0.236 4.586 4.350 -0.000 0.000 0.249 13 T C 0.432 175.038 174.700 -0.158 0.000 1.089 13 T CA -0.165 61.841 62.100 -0.156 0.000 0.989 13 T CB -0.627 68.182 68.868 -0.099 0.000 0.992 13 T HN -0.051 nan 8.240 nan 0.000 0.540 14 V N 2.392 122.224 119.914 -0.136 0.000 2.334 14 V HA 0.446 4.566 4.120 -0.000 0.000 0.281 14 V C -0.552 175.506 176.094 -0.060 0.000 1.016 14 V CA -1.235 61.050 62.300 -0.025 0.000 0.832 14 V CB 0.412 32.277 31.823 0.071 0.000 0.999 14 V HN 0.344 nan 8.190 nan 0.000 0.439 15 F N 3.416 123.391 119.950 0.043 0.000 2.484 15 F HA 0.294 4.821 4.527 -0.000 0.000 0.360 15 F C 1.370 177.170 175.800 -0.001 0.000 1.101 15 F CA 0.303 58.306 58.000 0.006 0.000 1.251 15 F CB 1.094 40.074 39.000 -0.033 0.000 1.132 15 F HN 0.617 nan 8.300 nan 0.000 0.570 16 S N 3.628 119.427 115.700 0.165 0.000 2.596 16 S HA 0.198 4.668 4.470 -0.000 0.000 0.260 16 S C -1.831 172.651 174.600 -0.196 0.000 1.336 16 S CA -1.001 57.125 58.200 -0.123 0.000 0.993 16 S CB 0.814 64.107 63.200 0.154 0.000 0.923 16 S HN 0.408 nan 8.310 nan 0.000 0.567 17 P HA 0.003 nan 4.420 nan 0.000 0.222 17 P C 0.319 177.550 177.300 -0.115 0.000 1.147 17 P CA 1.013 63.975 63.100 -0.229 0.000 0.790 17 P CB -0.054 31.497 31.700 -0.248 0.000 0.780 18 D N -1.767 118.589 120.400 -0.073 0.000 2.340 18 D HA 0.149 4.789 4.640 -0.000 0.000 0.220 18 D C 1.206 177.477 176.300 -0.048 0.000 1.039 18 D CA 0.725 54.699 54.000 -0.042 0.000 0.866 18 D CB -0.313 40.484 40.800 -0.006 0.000 0.913 18 D HN 0.089 nan 8.370 nan 0.000 0.523 19 G N 1.427 110.209 108.800 -0.029 0.000 2.255 19 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.239 19 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.239 19 G C -0.063 174.914 174.900 0.129 0.000 1.083 19 G CA -0.536 44.562 45.100 -0.002 0.000 0.826 19 G HN 0.241 nan 8.290 nan 0.000 0.493 20 R N -0.878 119.675 120.500 0.089 0.000 2.637 20 R HA 0.671 5.011 4.340 -0.000 0.000 0.291 20 R C -0.004 176.185 176.300 -0.185 0.000 0.963 20 R CA -0.918 55.087 56.100 -0.158 0.000 0.901 20 R CB 1.542 31.510 30.300 -0.553 0.000 1.160 20 R HN 0.174 nan 8.270 nan 0.000 0.457 21 L N 3.741 124.788 121.223 -0.293 0.000 2.297 21 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 21 L C 0.333 177.012 176.870 -0.318 0.000 1.040 21 L CA -0.255 54.409 54.840 -0.293 0.000 0.867 21 L CB 0.447 42.322 42.059 -0.305 0.000 1.244 21 L HN 0.677 nan 8.230 nan 0.000 0.433 22 F N 0.647 120.452 119.950 -0.242 0.000 2.259 22 F HA -0.154 4.373 4.527 0.000 0.000 0.298 22 F C 2.428 177.816 175.800 -0.687 0.000 1.088 22 F CA 0.967 58.692 58.000 -0.457 0.000 1.358 22 F CB 0.058 38.779 39.000 -0.465 0.000 1.040 22 F HN 0.508 nan 8.300 nan 0.000 0.505 23 Q N 0.176 119.832 119.800 -0.241 0.000 2.224 23 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 23 Q C 2.151 178.106 176.000 -0.076 0.000 0.970 23 Q CA 1.205 56.920 55.803 -0.147 0.000 0.865 23 Q CB -0.387 28.327 28.738 -0.040 0.000 0.922 23 Q HN 0.266 nan 8.270 nan 0.000 0.445 24 V N 0.271 120.121 119.914 -0.107 0.000 2.379 24 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 24 V C 1.883 177.964 176.094 -0.023 0.000 1.044 24 V CA 1.958 64.227 62.300 -0.050 0.000 1.036 24 V CB -0.408 31.371 31.823 -0.074 0.000 0.664 24 V HN 0.401 nan 8.190 nan 0.000 0.453 25 E N -0.943 119.206 120.200 -0.085 0.000 2.150 25 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 25 E C 2.108 178.820 176.600 0.187 0.000 0.985 25 E CA 1.445 57.845 56.400 -0.001 0.000 0.814 25 E CB -0.189 29.465 29.700 -0.076 0.000 0.752 25 E HN 0.743 nan 8.360 nan 0.000 0.466 26 Y N 0.202 120.553 120.300 0.085 0.000 2.220 26 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 26 Y C 2.610 178.541 175.900 0.051 0.000 1.129 26 Y CA -0.018 58.128 58.100 0.076 0.000 1.161 26 Y CB -0.090 38.420 38.460 0.083 0.000 0.997 26 Y HN 0.088 nan 8.280 nan 0.000 0.522 27 A N 1.045 123.985 122.820 0.200 0.000 1.948 27 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 27 A C 2.105 179.752 177.584 0.104 0.000 1.177 27 A CA 1.818 53.930 52.037 0.124 0.000 0.636 27 A CB -0.656 18.399 19.000 0.092 0.000 0.815 27 A HN 0.428 nan 8.150 nan 0.000 0.449 28 R N -0.546 120.015 120.500 0.102 0.000 2.120 28 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 28 R C 1.839 178.186 176.300 0.079 0.000 1.123 28 R CA 1.161 57.309 56.100 0.081 0.000 0.975 28 R CB -0.198 30.145 30.300 0.071 0.000 0.866 28 R HN 0.517 nan 8.270 nan 0.000 0.446 29 E N 0.572 120.833 120.200 0.102 0.000 2.204 29 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 29 E C 1.912 178.541 176.600 0.048 0.000 0.989 29 E CA 1.047 57.491 56.400 0.073 0.000 0.824 29 E CB -0.050 29.695 29.700 0.074 0.000 0.756 29 E HN 0.348 nan 8.360 nan 0.000 0.477 30 A N 0.933 123.786 122.820 0.055 0.000 1.972 30 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 30 A C 2.524 180.126 177.584 0.030 0.000 1.169 30 A CA 1.042 53.102 52.037 0.039 0.000 0.635 30 A CB -0.450 18.578 19.000 0.046 0.000 0.810 30 A HN 0.130 nan 8.150 nan 0.000 0.446 31 V N 0.013 119.947 119.914 0.034 0.000 2.515 31 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 31 V C 2.214 178.315 176.094 0.011 0.000 1.058 31 V CA 2.163 64.476 62.300 0.022 0.000 1.064 31 V CB -0.602 31.235 31.823 0.025 0.000 0.675 31 V HN 0.545 nan 8.190 nan 0.000 0.461 32 K N -0.010 120.399 120.400 0.016 0.000 2.439 32 K HA -0.048 4.272 4.320 -0.000 0.000 0.197 32 K C 1.833 178.434 176.600 0.002 0.000 1.041 32 K CA 0.628 56.921 56.287 0.009 0.000 0.970 32 K CB -0.047 32.462 32.500 0.015 0.000 0.773 32 K HN 0.452 nan 8.250 nan 0.000 0.479 33 K N 0.495 120.897 120.400 0.003 0.000 2.426 33 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 33 K C 0.994 177.590 176.600 -0.006 0.000 1.028 33 K CA 0.044 56.331 56.287 -0.001 0.000 1.047 33 K CB 0.519 33.019 32.500 0.001 0.000 0.821 33 K HN 0.078 nan 8.250 nan 0.000 0.513 34 G N 1.581 110.376 108.800 -0.008 0.000 2.539 34 G HA2 0.115 4.075 3.960 -0.000 0.000 0.258 34 G HA3 0.115 4.075 3.960 -0.000 0.000 0.258 34 G C -0.035 174.853 174.900 -0.021 0.000 1.202 34 G CA -0.506 44.584 45.100 -0.015 0.000 0.851 34 G HN 0.178 nan 8.290 nan 0.000 0.556 35 S N -0.007 115.678 115.700 -0.026 0.000 2.593 35 S HA 0.341 4.811 4.470 -0.000 0.000 0.269 35 S C 0.579 175.155 174.600 -0.039 0.000 1.334 35 S CA -0.321 57.861 58.200 -0.031 0.000 1.015 35 S CB 0.725 63.905 63.200 -0.032 0.000 0.912 35 S HN 0.615 nan 8.310 nan 0.000 0.541 36 T N 2.168 116.696 114.554 -0.044 0.000 2.926 36 T HA 0.566 4.916 4.350 -0.000 0.000 0.307 36 T C 0.170 174.832 174.700 -0.064 0.000 1.059 36 T CA 0.204 62.272 62.100 -0.053 0.000 1.122 36 T CB 0.579 69.413 68.868 -0.056 0.000 0.972 36 T HN 1.150 nan 8.240 nan 0.000 0.545 37 A N 2.041 124.818 122.820 -0.072 0.000 2.572 37 A HA 0.791 5.111 4.320 -0.000 0.000 0.295 37 A C -1.344 176.187 177.584 -0.089 0.000 1.072 37 A CA -1.012 50.976 52.037 -0.081 0.000 0.691 37 A CB 1.224 20.174 19.000 -0.083 0.000 1.291 37 A HN 0.868 nan 8.150 nan 0.000 0.404 38 L N -1.110 120.060 121.223 -0.089 0.000 2.415 38 L HA 1.064 5.404 4.340 -0.000 0.000 0.256 38 L C -0.113 176.713 176.870 -0.073 0.000 1.010 38 L CA -0.324 54.462 54.840 -0.091 0.000 0.826 38 L CB 1.734 43.742 42.059 -0.085 0.000 1.405 38 L HN 1.192 nan 8.230 nan 0.000 0.410 39 G N 1.356 110.115 108.800 -0.068 0.000 2.563 39 G HA2 0.788 4.748 3.960 -0.000 0.000 0.302 39 G HA3 0.788 4.748 3.960 -0.000 0.000 0.302 39 G C -1.229 173.661 174.900 -0.015 0.000 1.301 39 G CA -0.714 44.372 45.100 -0.024 0.000 0.965 39 G HN 1.095 nan 8.290 nan 0.000 0.480 40 M N -0.122 119.511 119.600 0.054 0.000 2.465 40 M HA 0.620 5.100 4.480 -0.000 0.000 0.284 40 M C -1.361 175.047 176.300 0.179 0.000 1.212 40 M CA -1.001 54.350 55.300 0.084 0.000 0.910 40 M CB 2.386 35.078 32.600 0.154 0.000 1.725 40 M HN 0.246 nan 8.290 nan 0.000 0.477 41 K N 2.015 122.507 120.400 0.154 0.000 2.270 41 K HA 0.644 4.964 4.320 -0.000 0.000 0.276 41 K C -1.093 175.680 176.600 0.288 0.000 1.023 41 K CA -0.060 56.294 56.287 0.112 0.000 0.955 41 K CB 0.793 33.334 32.500 0.068 0.000 0.975 41 K HN 0.584 nan 8.250 nan 0.000 0.471 42 F N -0.804 119.210 119.950 0.108 0.000 2.922 42 F HA 0.633 5.160 4.527 -0.000 0.000 0.345 42 F C -0.814 175.013 175.800 0.044 0.000 1.209 42 F CA -1.626 56.420 58.000 0.077 0.000 1.018 42 F CB 0.176 39.214 39.000 0.063 0.000 1.472 42 F HN 0.360 nan 8.300 nan 0.000 0.521 43 A N 1.221 124.270 122.820 0.381 0.000 2.496 43 A HA 0.218 4.538 4.320 -0.000 0.000 0.278 43 A C 0.209 177.831 177.584 0.062 0.000 1.137 43 A CA 0.557 52.707 52.037 0.187 0.000 0.805 43 A CB -2.092 17.034 19.000 0.211 0.000 1.077 43 A HN 0.908 nan 8.150 nan 0.000 0.513 44 N N 0.268 118.922 118.700 -0.077 0.000 2.735 44 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 44 N C 0.245 175.578 175.510 -0.295 0.000 1.083 44 N CA 1.169 54.145 53.050 -0.123 0.000 0.703 44 N CB -0.787 37.685 38.487 -0.025 0.000 1.005 44 N HN 1.300 nan 8.380 nan 0.000 0.550 45 G N -1.795 106.604 108.800 -0.669 0.000 2.495 45 G HA2 0.620 4.580 3.960 -0.000 0.000 0.294 45 G HA3 0.620 4.580 3.960 -0.000 0.000 0.294 45 G C -1.837 172.362 174.900 -1.170 0.000 1.397 45 G CA -0.069 44.403 45.100 -1.047 0.000 0.790 45 G HN 0.402 nan 8.290 nan 0.000 0.486 46 V N -0.245 119.237 119.914 -0.720 0.000 3.012 46 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 46 V C -1.555 174.591 176.094 0.087 0.000 1.166 46 V CA -0.576 61.583 62.300 -0.236 0.000 0.974 46 V CB 1.919 33.685 31.823 -0.094 0.000 1.040 46 V HN 1.608 nan 8.190 nan 0.000 0.428 47 L N 4.289 125.646 121.223 0.223 0.000 2.376 47 L HA 0.858 5.198 4.340 -0.000 0.000 0.258 47 L C -1.556 175.376 176.870 0.103 0.000 1.013 47 L CA -0.738 54.222 54.840 0.201 0.000 0.822 47 L CB 1.949 44.127 42.059 0.198 0.000 1.388 47 L HN 0.567 nan 8.230 nan 0.000 0.413 48 L N 1.985 123.237 121.223 0.048 0.000 2.381 48 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 48 L C -0.894 175.922 176.870 -0.091 0.000 0.997 48 L CA -0.524 54.308 54.840 -0.013 0.000 0.818 48 L CB 2.260 44.316 42.059 -0.004 0.000 1.310 48 L HN 0.598 nan 8.230 nan 0.000 0.416 49 I N 1.308 121.817 120.570 -0.101 0.000 2.686 49 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 49 I C -0.703 175.351 176.117 -0.105 0.000 1.114 49 I CA -0.418 60.804 61.300 -0.130 0.000 1.038 49 I CB 2.375 40.289 38.000 -0.143 0.000 1.238 49 I HN 0.543 nan 8.210 nan 0.000 0.420 50 S N 3.325 118.965 115.700 -0.099 0.000 2.546 50 S HA 0.350 4.820 4.470 -0.000 0.000 0.272 50 S C -1.375 173.183 174.600 -0.071 0.000 1.140 50 S CA -0.681 57.470 58.200 -0.082 0.000 0.920 50 S CB 1.845 64.998 63.200 -0.080 0.000 1.083 50 S HN 0.633 nan 8.310 nan 0.000 0.476 51 D N 2.305 122.667 120.400 -0.063 0.000 2.382 51 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 51 D C -0.508 175.767 176.300 -0.042 0.000 1.120 51 D CA 0.330 54.299 54.000 -0.051 0.000 0.890 51 D CB 0.696 41.467 40.800 -0.048 0.000 1.201 51 D HN 0.473 nan 8.370 nan 0.000 0.433 52 K N 3.049 123.429 120.400 -0.034 0.000 2.419 52 K HA 0.195 4.515 4.320 -0.000 0.000 0.244 52 K C -0.345 176.243 176.600 -0.020 0.000 1.045 52 K CA -0.528 55.743 56.287 -0.026 0.000 1.004 52 K CB 0.950 33.437 32.500 -0.021 0.000 1.376 52 K HN 0.209 nan 8.250 nan 0.000 0.460 53 K N 2.574 122.962 120.400 -0.020 0.000 2.237 53 K HA 0.084 4.404 4.320 -0.000 0.000 0.283 53 K C -0.121 176.472 176.600 -0.013 0.000 1.080 53 K CA -0.179 56.099 56.287 -0.016 0.000 0.965 53 K CB 0.469 32.959 32.500 -0.016 0.000 1.098 53 K HN 0.216 nan 8.250 nan 0.000 0.434 54 V N 4.299 124.207 119.914 -0.010 0.000 2.585 54 V HA -0.007 4.113 4.120 -0.000 0.000 0.296 54 V C 1.293 177.383 176.094 -0.007 0.000 1.035 54 V CA 0.335 62.630 62.300 -0.008 0.000 1.084 54 V CB 0.827 32.647 31.823 -0.005 0.000 0.953 54 V HN 0.751 nan 8.190 nan 0.000 0.483 55 R N 2.477 122.974 120.500 -0.006 0.000 2.307 55 R HA 0.374 4.714 4.340 -0.000 0.000 0.200 55 R C 0.384 176.681 176.300 -0.004 0.000 0.893 55 R CA 0.380 56.477 56.100 -0.006 0.000 1.042 55 R CB 0.765 31.061 30.300 -0.006 0.000 1.059 55 R HN 0.636 nan 8.270 nan 0.000 0.530 56 S N -0.494 115.204 115.700 -0.004 0.000 2.714 56 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 56 S C -0.241 174.358 174.600 -0.002 0.000 1.019 56 S CA -0.885 57.313 58.200 -0.003 0.000 0.856 56 S CB 0.807 64.005 63.200 -0.003 0.000 1.075 56 S HN 0.221 nan 8.310 nan 0.000 0.455 57 R N 2.300 122.799 120.500 -0.001 0.000 2.115 57 R HA 0.105 4.445 4.340 -0.000 0.000 0.230 57 R C 1.674 177.973 176.300 -0.001 0.000 1.111 57 R CA 1.396 57.495 56.100 -0.001 0.000 0.976 57 R CB -0.511 29.789 30.300 -0.000 0.000 0.870 57 R HN 0.604 nan 8.270 nan 0.000 0.445 58 L N 1.237 122.459 121.223 -0.001 0.000 2.465 58 L HA 0.088 4.428 4.340 -0.000 0.000 0.224 58 L C 0.982 177.852 176.870 -0.001 0.000 1.145 58 L CA 0.332 55.171 54.840 -0.001 0.000 0.834 58 L CB -0.217 41.841 42.059 -0.001 0.000 0.944 58 L HN 0.107 nan 8.230 nan 0.000 0.451 59 I N 0.392 120.961 120.570 -0.002 0.000 2.395 59 I HA 0.067 4.237 4.170 -0.000 0.000 0.289 59 I C 0.538 176.653 176.117 -0.002 0.000 1.023 59 I CA -0.467 60.832 61.300 -0.003 0.000 1.350 59 I CB 0.951 38.949 38.000 -0.004 0.000 1.409 59 I HN 0.023 nan 8.210 nan 0.000 0.507 60 E N 6.150 126.348 120.200 -0.002 0.000 2.376 60 E HA -0.061 4.289 4.350 -0.000 0.000 0.266 60 E C 0.736 177.334 176.600 -0.003 0.000 1.009 60 E CA 0.009 56.407 56.400 -0.002 0.000 0.902 60 E CB 1.086 30.785 29.700 -0.002 0.000 0.972 60 E HN 0.611 nan 8.360 nan 0.000 0.439 61 Q N 3.924 123.723 119.800 -0.002 0.000 2.083 61 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 61 Q C 0.794 176.791 176.000 -0.004 0.000 0.969 61 Q CA 1.284 57.085 55.803 -0.003 0.000 0.838 61 Q CB -0.066 28.672 28.738 0.001 0.000 0.900 61 Q HN 0.369 nan 8.270 nan 0.000 0.436 62 N N 1.610 120.309 118.700 -0.002 0.000 2.521 62 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 62 N C 0.721 176.226 175.510 -0.007 0.000 1.146 62 N CA 0.729 53.776 53.050 -0.003 0.000 0.893 62 N CB -0.023 38.465 38.487 -0.000 0.000 0.975 62 N HN 0.359 nan 8.380 nan 0.000 0.451 63 S N 0.587 116.283 115.700 -0.007 0.000 2.632 63 S HA 0.282 4.752 4.470 -0.000 0.000 0.267 63 S C 0.427 175.019 174.600 -0.013 0.000 1.193 63 S CA -0.745 57.450 58.200 -0.009 0.000 1.003 63 S CB 0.276 63.472 63.200 -0.007 0.000 1.073 63 S HN -0.000 nan 8.310 nan 0.000 0.553 64 I N 2.462 123.024 120.570 -0.013 0.000 3.352 64 I HA -0.051 4.119 4.170 -0.000 0.000 0.289 64 I C 1.051 177.155 176.117 -0.022 0.000 1.203 64 I CA 0.795 62.084 61.300 -0.018 0.000 1.454 64 I CB -1.167 36.824 38.000 -0.016 0.000 1.519 64 I HN 0.577 nan 8.210 nan 0.000 0.628 65 E N 6.510 126.694 120.200 -0.026 0.000 2.232 65 E HA 0.396 4.746 4.350 -0.000 0.000 0.265 65 E C -0.097 176.476 176.600 -0.045 0.000 1.001 65 E CA -0.895 55.485 56.400 -0.033 0.000 0.870 65 E CB 1.352 31.034 29.700 -0.030 0.000 1.175 65 E HN 0.400 nan 8.360 nan 0.000 0.407 66 K N 0.511 120.878 120.400 -0.055 0.000 2.354 66 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 66 K C 0.414 176.960 176.600 -0.091 0.000 1.038 66 K CA 0.033 56.279 56.287 -0.069 0.000 1.052 66 K CB 0.300 32.760 32.500 -0.067 0.000 0.861 66 K HN 0.488 nan 8.250 nan 0.000 0.535 67 I N 2.917 123.431 120.570 -0.094 0.000 2.352 67 I HA 0.074 4.245 4.170 -0.000 0.000 0.290 67 I C -0.208 175.831 176.117 -0.130 0.000 1.036 67 I CA -0.220 61.006 61.300 -0.123 0.000 1.336 67 I CB 0.883 38.811 38.000 -0.119 0.000 1.407 67 I HN -0.044 nan 8.210 nan 0.000 0.497 68 Q N 6.991 126.698 119.800 -0.156 0.000 2.321 68 Q HA 0.502 4.842 4.340 -0.000 0.000 0.270 68 Q C -0.705 175.189 176.000 -0.176 0.000 1.032 68 Q CA -0.814 54.907 55.803 -0.138 0.000 0.784 68 Q CB 3.030 31.702 28.738 -0.109 0.000 1.264 68 Q HN 0.594 nan 8.270 nan 0.000 0.448 69 L N 3.194 124.313 121.223 -0.174 0.000 2.455 69 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 69 L C 1.284 178.097 176.870 -0.095 0.000 1.174 69 L CA -0.201 54.524 54.840 -0.193 0.000 0.869 69 L CB 0.324 42.284 42.059 -0.166 0.000 1.130 69 L HN 0.552 nan 8.230 nan 0.000 0.474 70 I N 0.794 121.333 120.570 -0.052 0.000 2.556 70 I HA 0.019 4.189 4.170 -0.000 0.000 0.251 70 I C 0.788 176.917 176.117 0.020 0.000 1.105 70 I CA 1.016 62.328 61.300 0.019 0.000 1.436 70 I CB -0.776 37.291 38.000 0.110 0.000 1.139 70 I HN 0.724 nan 8.210 nan 0.000 0.438 71 D N -1.033 119.385 120.400 0.031 0.000 2.958 71 D HA 0.082 4.722 4.640 -0.000 0.000 0.306 71 D C 0.305 176.596 176.300 -0.015 0.000 1.226 71 D CA -0.367 53.648 54.000 0.025 0.000 1.032 71 D CB 0.429 41.277 40.800 0.080 0.000 1.400 71 D HN -0.284 nan 8.370 nan 0.000 0.587 72 D N -1.507 118.834 120.400 -0.098 0.000 2.264 72 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 72 D C 0.467 176.589 176.300 -0.296 0.000 0.966 72 D CA 1.124 54.951 54.000 -0.288 0.000 0.864 72 D CB -0.048 40.427 40.800 -0.541 0.000 0.933 72 D HN 0.387 nan 8.370 nan 0.000 0.499 73 Y N -0.855 119.571 120.300 0.210 0.000 2.557 73 Y HA 0.327 4.877 4.550 -0.000 0.000 0.247 73 Y C -0.027 176.085 175.900 0.353 0.000 1.164 73 Y CA -0.369 57.880 58.100 0.247 0.000 1.218 73 Y CB 1.136 39.667 38.460 0.119 0.000 1.210 73 Y HN -0.334 nan 8.280 nan 0.000 0.529 74 V N 0.456 120.618 119.914 0.415 0.000 2.711 74 V HA 0.824 4.944 4.120 -0.000 0.000 0.304 74 V C -0.529 175.594 176.094 0.048 0.000 1.097 74 V CA -1.092 61.403 62.300 0.325 0.000 0.906 74 V CB 1.440 33.417 31.823 0.256 0.000 1.015 74 V HN 0.132 nan 8.190 nan 0.000 0.427 75 A N 3.359 126.150 122.820 -0.049 0.000 2.435 75 A HA 1.096 5.416 4.320 -0.000 0.000 0.296 75 A C -0.552 176.934 177.584 -0.162 0.000 1.147 75 A CA -0.252 51.606 52.037 -0.297 0.000 0.775 75 A CB 2.154 20.700 19.000 -0.756 0.000 1.340 75 A HN 1.867 nan 8.150 nan 0.000 0.427 76 A N -0.289 122.374 122.820 -0.262 0.000 2.520 76 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 76 A C -0.855 176.551 177.584 -0.296 0.000 1.051 76 A CA -0.224 51.570 52.037 -0.406 0.000 0.690 76 A CB 1.149 19.736 19.000 -0.689 0.000 1.281 76 A HN 1.960 nan 8.150 nan 0.000 0.402 77 V N -0.003 119.748 119.914 -0.272 0.000 2.715 77 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 77 V C 0.248 176.227 176.094 -0.192 0.000 1.054 77 V CA -0.157 62.029 62.300 -0.190 0.000 0.928 77 V CB 1.280 33.022 31.823 -0.135 0.000 1.007 77 V HN 1.305 nan 8.190 nan 0.000 0.437 78 T N -0.646 113.824 114.554 -0.139 0.000 2.930 78 T HA 0.817 5.167 4.350 -0.000 0.000 0.290 78 T C -0.382 174.275 174.700 -0.073 0.000 1.052 78 T CA -0.609 61.425 62.100 -0.109 0.000 1.017 78 T CB 1.847 70.658 68.868 -0.095 0.000 1.137 78 T HN 1.235 nan 8.240 nan 0.000 0.511 79 S N -0.266 115.403 115.700 -0.050 0.000 2.592 79 S HA 0.755 5.225 4.470 -0.000 0.000 0.275 79 S C -0.145 174.447 174.600 -0.013 0.000 1.169 79 S CA 0.494 58.675 58.200 -0.033 0.000 0.958 79 S CB 0.680 63.858 63.200 -0.036 0.000 1.095 79 S HN 2.094 nan 8.310 nan 0.000 0.471 80 G N 2.896 111.693 108.800 -0.006 0.000 2.260 80 G HA2 0.092 4.052 3.960 -0.000 0.000 0.250 80 G HA3 0.092 4.052 3.960 -0.000 0.000 0.250 80 G C -1.554 173.353 174.900 0.012 0.000 1.340 80 G CA -0.702 44.404 45.100 0.010 0.000 1.056 80 G HN 0.964 nan 8.290 nan 0.000 0.471 81 L N 1.708 122.946 121.223 0.024 0.000 2.513 81 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 81 L C 2.338 179.220 176.870 0.020 0.000 1.187 81 L CA 0.136 54.989 54.840 0.023 0.000 0.895 81 L CB 0.998 43.076 42.059 0.032 0.000 1.147 81 L HN 0.764 nan 8.230 nan 0.000 0.483 82 V N 1.075 120.996 119.914 0.011 0.000 2.427 82 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 82 V C 2.250 178.353 176.094 0.015 0.000 1.051 82 V CA 1.559 63.863 62.300 0.006 0.000 1.048 82 V CB -0.945 30.878 31.823 0.000 0.000 0.666 82 V HN 0.914 nan 8.190 nan 0.000 0.456 83 A N 0.991 123.824 122.820 0.022 0.000 1.902 83 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 83 A C 1.828 179.443 177.584 0.052 0.000 1.181 83 A CA 2.178 54.233 52.037 0.030 0.000 0.623 83 A CB -0.826 18.190 19.000 0.027 0.000 0.818 83 A HN 0.581 nan 8.150 nan 0.000 0.443 84 D N -0.168 120.273 120.400 0.069 0.000 2.194 84 D HA 0.122 4.762 4.640 -0.000 0.000 0.204 84 D C 2.145 178.498 176.300 0.089 0.000 0.964 84 D CA 1.189 55.270 54.000 0.134 0.000 0.846 84 D CB -0.296 40.609 40.800 0.175 0.000 0.962 84 D HN 0.416 nan 8.370 nan 0.000 0.490 85 A N 0.793 123.637 122.820 0.039 0.000 1.877 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 85 A C 2.150 179.732 177.584 -0.004 0.000 1.186 85 A CA 1.526 53.562 52.037 -0.002 0.000 0.620 85 A CB -0.510 18.480 19.000 -0.017 0.000 0.822 85 A HN 0.097 nan 8.150 nan 0.000 0.443 86 R N -0.509 119.997 120.500 0.010 0.000 2.080 86 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 86 R C 1.972 178.288 176.300 0.028 0.000 1.137 86 R CA 1.937 58.044 56.100 0.012 0.000 0.943 86 R CB -0.497 29.813 30.300 0.017 0.000 0.846 86 R HN 0.302 nan 8.270 nan 0.000 0.431 87 V N 1.209 121.152 119.914 0.048 0.000 2.490 87 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 87 V C 2.255 178.374 176.094 0.041 0.000 1.061 87 V CA 1.553 63.895 62.300 0.069 0.000 1.064 87 V CB -0.305 31.589 31.823 0.117 0.000 0.670 87 V HN 0.355 nan 8.190 nan 0.000 0.461 88 L N -1.112 120.091 121.223 -0.033 0.000 2.095 88 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 88 L C 2.469 179.380 176.870 0.069 0.000 1.080 88 L CA 0.831 55.620 54.840 -0.086 0.000 0.759 88 L CB -0.479 41.454 42.059 -0.209 0.000 0.914 88 L HN 0.159 nan 8.230 nan 0.000 0.439 89 V N 0.010 119.945 119.914 0.035 0.000 2.287 89 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 89 V C 2.124 178.259 176.094 0.068 0.000 1.053 89 V CA 2.014 64.339 62.300 0.042 0.000 1.027 89 V CB -0.477 31.337 31.823 -0.014 0.000 0.646 89 V HN 0.476 nan 8.190 nan 0.000 0.447 90 D N -0.978 119.461 120.400 0.065 0.000 2.178 90 D HA -0.179 4.461 4.640 -0.000 0.000 0.201 90 D C 1.930 178.279 176.300 0.082 0.000 0.980 90 D CA 1.357 55.393 54.000 0.060 0.000 0.842 90 D CB -0.101 40.730 40.800 0.052 0.000 0.948 90 D HN 0.512 nan 8.370 nan 0.000 0.472 91 F N 1.820 121.756 119.950 -0.023 0.000 2.146 91 F HA -0.100 4.427 4.527 0.000 0.000 0.298 91 F C 2.281 178.070 175.800 -0.017 0.000 1.096 91 F CA 1.375 59.357 58.000 -0.030 0.000 1.275 91 F CB -0.054 38.903 39.000 -0.072 0.000 1.008 91 F HN -0.109 nan 8.300 nan 0.000 0.480 92 A N 0.600 123.525 122.820 0.174 0.000 1.933 92 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 92 A C 2.317 179.895 177.584 -0.011 0.000 1.175 92 A CA 1.622 53.729 52.037 0.117 0.000 0.628 92 A CB -0.687 18.488 19.000 0.291 0.000 0.814 92 A HN 0.449 nan 8.150 nan 0.000 0.444 93 R N -0.899 119.598 120.500 -0.005 0.000 2.075 93 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 93 R C 1.948 178.203 176.300 -0.076 0.000 1.126 93 R CA 1.497 57.584 56.100 -0.023 0.000 0.963 93 R CB -0.392 29.902 30.300 -0.010 0.000 0.858 93 R HN 0.553 nan 8.270 nan 0.000 0.435 94 I N -0.085 120.404 120.570 -0.136 0.000 2.315 94 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 94 I C 2.443 178.422 176.117 -0.231 0.000 1.117 94 I CA 1.005 62.201 61.300 -0.173 0.000 1.404 94 I CB -0.109 37.771 38.000 -0.199 0.000 1.071 94 I HN 0.103 nan 8.210 nan 0.000 0.419 95 S N 0.067 115.560 115.700 -0.346 0.000 2.383 95 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 95 S C 2.209 176.718 174.600 -0.152 0.000 1.026 95 S CA 1.226 59.232 58.200 -0.325 0.000 0.981 95 S CB -0.154 62.783 63.200 -0.439 0.000 0.818 95 S HN 0.482 nan 8.310 nan 0.000 0.472 96 A N 1.123 123.881 122.820 -0.102 0.000 1.877 96 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 96 A C 2.146 179.717 177.584 -0.021 0.000 1.186 96 A CA 1.394 53.409 52.037 -0.037 0.000 0.620 96 A CB -0.690 18.310 19.000 -0.000 0.000 0.822 96 A HN 0.469 nan 8.150 nan 0.000 0.443 97 Q N -0.363 119.415 119.800 -0.036 0.000 2.170 97 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 97 Q C 2.038 178.018 176.000 -0.033 0.000 0.976 97 Q CA 1.731 57.520 55.803 -0.025 0.000 0.858 97 Q CB -0.490 28.229 28.738 -0.032 0.000 0.907 97 Q HN 0.829 nan 8.270 nan 0.000 0.433 98 Q N 0.195 119.960 119.800 -0.059 0.000 2.119 98 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 98 Q C 1.914 177.895 176.000 -0.031 0.000 0.972 98 Q CA 1.109 56.876 55.803 -0.060 0.000 0.847 98 Q CB 0.059 28.747 28.738 -0.083 0.000 0.903 98 Q HN 0.422 nan 8.270 nan 0.000 0.433 99 E N 0.342 120.548 120.200 0.010 0.000 2.107 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 99 E C 1.521 178.196 176.600 0.125 0.000 0.982 99 E CA 0.764 57.230 56.400 0.110 0.000 0.809 99 E CB 0.237 30.006 29.700 0.113 0.000 0.756 99 E HN 0.204 nan 8.360 nan 0.000 0.459 100 K N -0.048 120.390 120.400 0.063 0.000 2.103 100 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 100 K C 2.074 178.688 176.600 0.025 0.000 1.052 100 K CA 0.883 57.208 56.287 0.062 0.000 0.945 100 K CB 0.174 32.703 32.500 0.049 0.000 0.722 100 K HN 0.040 nan 8.250 nan 0.000 0.443 101 V N 1.369 121.275 119.914 -0.014 0.000 2.515 101 V HA -0.186 3.934 4.120 -0.000 0.000 0.250 101 V C 1.999 178.032 176.094 -0.102 0.000 1.058 101 V CA 1.918 64.192 62.300 -0.044 0.000 1.064 101 V CB -0.511 31.283 31.823 -0.048 0.000 0.675 101 V HN 0.376 nan 8.190 nan 0.000 0.461 102 T N -0.824 113.621 114.554 -0.183 0.000 2.896 102 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 102 T C 1.403 175.794 174.700 -0.514 0.000 1.050 102 T CA 1.533 63.377 62.100 -0.427 0.000 1.140 102 T CB -0.214 68.229 68.868 -0.708 0.000 0.877 102 T HN 0.581 nan 8.240 nan 0.000 0.457 103 Y N -0.312 119.980 120.300 -0.014 0.000 2.527 103 Y HA 0.491 5.041 4.550 -0.000 0.000 0.247 103 Y C 1.818 177.712 175.900 -0.009 0.000 1.138 103 Y CA -0.459 57.634 58.100 -0.012 0.000 1.228 103 Y CB 0.308 38.758 38.460 -0.015 0.000 1.252 103 Y HN 0.257 nan 8.280 nan 0.000 0.531 104 G N 1.306 110.173 108.800 0.111 0.000 2.162 104 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 104 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 104 G C 0.038 174.982 174.900 0.073 0.000 0.976 104 G CA 0.481 45.624 45.100 0.072 0.000 0.655 104 G HN 0.777 nan 8.290 nan 0.000 0.533 105 S N -1.942 113.813 115.700 0.093 0.000 2.606 105 S HA 0.493 4.963 4.470 -0.000 0.000 0.290 105 S C -0.918 173.711 174.600 0.048 0.000 1.103 105 S CA -0.638 57.595 58.200 0.055 0.000 0.870 105 S CB 1.368 64.578 63.200 0.018 0.000 1.077 105 S HN 1.077 nan 8.310 nan 0.000 0.448 106 L N 3.695 124.936 121.223 0.030 0.000 2.302 106 L HA 0.393 4.733 4.340 -0.000 0.000 0.285 106 L C 0.718 177.571 176.870 -0.028 0.000 1.090 106 L CA -0.359 54.488 54.840 0.011 0.000 0.866 106 L CB 0.605 42.687 42.059 0.039 0.000 1.244 106 L HN 0.816 nan 8.230 nan 0.000 0.435 107 V N 3.167 123.042 119.914 -0.065 0.000 2.346 107 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 107 V C 0.825 176.883 176.094 -0.060 0.000 1.037 107 V CA 1.023 63.276 62.300 -0.077 0.000 1.029 107 V CB -0.336 31.417 31.823 -0.117 0.000 0.663 107 V HN 0.714 nan 8.190 nan 0.000 0.454 108 N N -0.511 118.148 118.700 -0.068 0.000 2.399 108 N HA 0.377 5.117 4.740 -0.000 0.000 0.280 108 N C 0.388 175.865 175.510 -0.054 0.000 1.008 108 N CA -0.263 52.762 53.050 -0.042 0.000 0.894 108 N CB 1.849 40.305 38.487 -0.051 0.000 1.273 108 N HN 0.103 nan 8.380 nan 0.000 0.486 109 I N 1.784 122.345 120.570 -0.015 0.000 2.394 109 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 109 I C 2.029 177.990 176.117 -0.260 0.000 1.136 109 I CA 0.761 62.026 61.300 -0.060 0.000 1.425 109 I CB 0.087 38.134 38.000 0.079 0.000 1.079 109 I HN 0.673 nan 8.210 nan 0.000 0.425 110 E N 1.393 121.444 120.200 -0.247 0.000 2.187 110 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 110 E C 1.651 178.015 176.600 -0.394 0.000 1.004 110 E CA 1.940 58.036 56.400 -0.508 0.000 0.813 110 E CB 0.030 29.654 29.700 -0.127 0.000 0.736 110 E HN 0.532 nan 8.360 nan 0.000 0.468 111 N N -0.308 118.249 118.700 -0.237 0.000 2.333 111 N HA -0.073 4.667 4.740 -0.000 0.000 0.178 111 N C 1.527 176.917 175.510 -0.199 0.000 1.018 111 N CA 0.607 53.547 53.050 -0.183 0.000 0.882 111 N CB -0.101 38.314 38.487 -0.120 0.000 0.984 111 N HN 0.114 nan 8.380 nan 0.000 0.434 112 L N 0.641 121.728 121.223 -0.227 0.000 2.042 112 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 112 L C 1.661 178.298 176.870 -0.389 0.000 1.076 112 L CA 1.520 56.211 54.840 -0.248 0.000 0.749 112 L CB -0.567 41.358 42.059 -0.224 0.000 0.893 112 L HN -0.021 nan 8.230 nan 0.000 0.432 113 V N -0.264 119.292 119.914 -0.597 0.000 2.358 113 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 113 V C 2.641 178.497 176.094 -0.397 0.000 1.047 113 V CA 1.999 63.859 62.300 -0.733 0.000 1.035 113 V CB -0.735 30.543 31.823 -0.910 0.000 0.658 113 V HN 0.452 nan 8.190 nan 0.000 0.452 114 K N -0.203 120.005 120.400 -0.320 0.000 2.063 114 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 114 K C 2.422 178.964 176.600 -0.098 0.000 1.048 114 K CA 1.556 57.738 56.287 -0.175 0.000 0.928 114 K CB -0.233 32.183 32.500 -0.140 0.000 0.713 114 K HN 0.391 nan 8.250 nan 0.000 0.442 115 R N 0.268 120.719 120.500 -0.082 0.000 2.092 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 115 R C 2.289 178.655 176.300 0.110 0.000 1.119 115 R CA 1.084 57.200 56.100 0.026 0.000 0.970 115 R CB -0.242 30.076 30.300 0.030 0.000 0.864 115 R HN 0.031 nan 8.270 nan 0.000 0.440 116 V N 0.790 120.733 119.914 0.048 0.000 2.307 116 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 116 V C 2.428 178.466 176.094 -0.094 0.000 1.045 116 V CA 1.894 64.221 62.300 0.044 0.000 1.024 116 V CB -0.665 31.171 31.823 0.022 0.000 0.651 116 V HN 0.369 nan 8.190 nan 0.000 0.449 117 A N -0.189 122.582 122.820 -0.081 0.000 1.972 117 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 117 A C 1.924 179.485 177.584 -0.039 0.000 1.169 117 A CA 2.103 54.106 52.037 -0.057 0.000 0.635 117 A CB -0.598 18.376 19.000 -0.045 0.000 0.810 117 A HN 0.541 nan 8.150 nan 0.000 0.446 118 D N -1.097 119.286 120.400 -0.027 0.000 2.117 118 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 118 D C 2.090 178.394 176.300 0.006 0.000 0.982 118 D CA 1.573 55.579 54.000 0.009 0.000 0.828 118 D CB -0.288 40.530 40.800 0.029 0.000 0.967 118 D HN 0.534 nan 8.370 nan 0.000 0.464 119 Q N -0.068 119.681 119.800 -0.085 0.000 2.096 119 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 119 Q C 1.974 177.902 176.000 -0.119 0.000 0.982 119 Q CA 1.391 57.080 55.803 -0.189 0.000 0.850 119 Q CB -0.152 28.195 28.738 -0.652 0.000 0.901 119 Q HN 0.291 nan 8.270 nan 0.000 0.422 120 M N -0.496 119.014 119.600 -0.149 0.000 2.200 120 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 120 M C 2.220 178.596 176.300 0.128 0.000 1.066 120 M CA 1.403 56.684 55.300 -0.031 0.000 1.127 120 M CB -0.206 32.347 32.600 -0.078 0.000 1.379 120 M HN 0.277 nan 8.290 nan 0.000 0.420 121 Q N 0.815 120.674 119.800 0.097 0.000 2.172 121 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 121 Q C 1.789 177.897 176.000 0.179 0.000 0.964 121 Q CA 1.471 57.342 55.803 0.114 0.000 0.855 121 Q CB -0.197 28.588 28.738 0.077 0.000 0.918 121 Q HN 0.592 nan 8.270 nan 0.000 0.444 122 Q N -0.655 119.287 119.800 0.238 0.000 2.135 122 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 122 Q C 0.751 177.004 176.000 0.423 0.000 0.981 122 Q CA 1.247 57.255 55.803 0.342 0.000 0.856 122 Q CB 0.018 28.942 28.738 0.311 0.000 0.902 122 Q HN 0.400 nan 8.270 nan 0.000 0.425 123 Y N -0.335 120.051 120.300 0.144 0.000 2.502 123 Y HA 0.015 4.565 4.550 -0.000 0.000 0.295 123 Y C 1.605 177.543 175.900 0.063 0.000 1.193 123 Y CA 1.109 59.269 58.100 0.100 0.000 1.295 123 Y CB 0.256 38.745 38.460 0.049 0.000 1.059 123 Y HN 0.192 nan 8.280 nan 0.000 0.514 124 T N -4.354 110.309 114.554 0.181 0.000 3.129 124 T HA 0.147 4.497 4.350 -0.000 0.000 0.267 124 T C 1.095 175.775 174.700 -0.032 0.000 1.018 124 T CA -0.008 62.124 62.100 0.054 0.000 0.903 124 T CB 0.286 69.175 68.868 0.035 0.000 1.067 124 T HN 0.333 nan 8.240 nan 0.000 0.549 125 Q N -0.554 119.228 119.800 -0.030 0.000 2.254 125 Q HA 0.335 4.675 4.340 -0.000 0.000 0.259 125 Q C -0.996 174.728 176.000 -0.461 0.000 0.815 125 Q CA -0.298 55.355 55.803 -0.249 0.000 0.961 125 Q CB 0.831 29.377 28.738 -0.319 0.000 1.140 125 Q HN 0.643 nan 8.270 nan 0.000 0.502 126 Y N -0.398 119.856 120.300 -0.075 0.000 2.360 126 Y HA 0.603 5.153 4.550 -0.000 0.000 0.337 126 Y C 0.780 176.616 175.900 -0.107 0.000 1.039 126 Y CA -0.777 57.267 58.100 -0.094 0.000 1.109 126 Y CB 1.603 39.988 38.460 -0.125 0.000 1.201 126 Y HN 0.013 nan 8.280 nan 0.000 0.458 127 G N 0.274 109.094 108.800 0.033 0.000 2.569 127 G HA2 0.397 4.357 3.960 -0.000 0.000 0.249 127 G HA3 0.397 4.357 3.960 -0.000 0.000 0.249 127 G C 0.852 175.747 174.900 -0.009 0.000 1.216 127 G CA 0.041 45.138 45.100 -0.005 0.000 0.845 127 G HN 1.269 nan 8.290 nan 0.000 0.568 128 G N -1.743 107.038 108.800 -0.031 0.000 2.176 128 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.253 128 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.253 128 G C 0.244 175.095 174.900 -0.083 0.000 0.979 128 G CA 0.835 45.907 45.100 -0.047 0.000 0.641 128 G HN 1.943 nan 8.290 nan 0.000 0.530 129 V N -1.705 118.144 119.914 -0.109 0.000 2.876 129 V HA 0.897 5.017 4.120 -0.000 0.000 0.312 129 V C 0.123 176.174 176.094 -0.073 0.000 1.085 129 V CA -0.922 61.285 62.300 -0.154 0.000 0.945 129 V CB 1.690 33.257 31.823 -0.427 0.000 1.017 129 V HN 0.825 nan 8.190 nan 0.000 0.428 130 R N 2.061 122.542 120.500 -0.030 0.000 2.536 130 R HA 0.757 5.097 4.340 -0.000 0.000 0.279 130 R C -2.808 173.513 176.300 0.035 0.000 1.001 130 R CA -1.682 54.419 56.100 0.002 0.000 1.027 130 R CB 0.860 31.156 30.300 -0.006 0.000 1.096 130 R HN 0.471 nan 8.270 nan 0.000 0.502 131 P HA -0.070 nan 4.420 nan 0.000 0.269 131 P C -1.145 176.145 177.300 -0.018 0.000 1.217 131 P CA 0.073 63.218 63.100 0.075 0.000 0.783 131 P CB 0.193 31.943 31.700 0.085 0.000 0.898 132 Y N -0.103 120.200 120.300 0.005 0.000 2.402 132 Y HA 0.309 4.859 4.550 0.000 0.000 0.333 132 Y C 1.824 177.721 175.900 -0.005 0.000 1.076 132 Y CA 0.300 58.378 58.100 -0.037 0.000 1.299 132 Y CB 0.044 38.436 38.460 -0.114 0.000 1.197 132 Y HN 0.387 nan 8.280 nan 0.000 0.517 133 G N 3.480 112.355 108.800 0.125 0.000 3.541 133 G HA2 0.419 4.379 3.960 -0.000 0.000 0.253 133 G HA3 0.419 4.379 3.960 -0.000 0.000 0.253 133 G C -0.875 174.072 174.900 0.078 0.000 1.017 133 G CA -0.082 45.071 45.100 0.088 0.000 1.832 133 G HN 0.404 nan 8.290 nan 0.000 0.649 134 V N -0.324 119.639 119.914 0.082 0.000 2.971 134 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 134 V C -0.235 175.879 176.094 0.033 0.000 1.130 134 V CA -0.827 61.500 62.300 0.045 0.000 0.964 134 V CB 2.207 34.048 31.823 0.030 0.000 1.029 134 V HN 0.287 nan 8.190 nan 0.000 0.427 135 S N 2.883 118.591 115.700 0.014 0.000 2.578 135 S HA 0.920 5.390 4.470 -0.000 0.000 0.301 135 S C -0.939 173.650 174.600 -0.018 0.000 1.091 135 S CA -0.480 57.728 58.200 0.013 0.000 1.032 135 S CB 1.500 64.705 63.200 0.008 0.000 1.064 135 S HN 0.464 nan 8.310 nan 0.000 0.508 136 L N 1.956 123.177 121.223 -0.003 0.000 2.371 136 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 136 L C -0.883 175.954 176.870 -0.055 0.000 1.006 136 L CA -0.407 54.377 54.840 -0.094 0.000 0.818 136 L CB 1.326 43.285 42.059 -0.166 0.000 1.354 136 L HN 0.527 nan 8.230 nan 0.000 0.415 137 I N 1.128 121.596 120.570 -0.169 0.000 2.433 137 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 137 I C -1.239 174.763 176.117 -0.191 0.000 1.001 137 I CA -0.296 60.968 61.300 -0.060 0.000 1.119 137 I CB 1.649 39.613 38.000 -0.060 0.000 1.289 137 I HN 0.330 nan 8.210 nan 0.000 0.438 138 F N 4.446 124.478 119.950 0.136 0.000 2.467 138 F HA 0.720 5.247 4.527 -0.000 0.000 0.336 138 F C 0.282 176.207 175.800 0.208 0.000 1.123 138 F CA -0.465 57.628 58.000 0.154 0.000 0.964 138 F CB 1.954 41.052 39.000 0.165 0.000 1.136 138 F HN 0.431 nan 8.300 nan 0.000 0.447 139 A N 2.385 125.400 122.820 0.325 0.000 2.422 139 A HA 0.965 5.285 4.320 -0.000 0.000 0.302 139 A C -0.441 177.373 177.584 0.382 0.000 1.041 139 A CA -0.197 52.022 52.037 0.304 0.000 0.708 139 A CB 1.577 20.718 19.000 0.235 0.000 1.257 139 A HN 1.095 nan 8.150 nan 0.000 0.414 140 G N 0.238 109.216 108.800 0.296 0.000 2.342 140 G HA2 0.501 4.461 3.960 -0.000 0.000 0.297 140 G HA3 0.501 4.461 3.960 -0.000 0.000 0.297 140 G C -1.675 173.307 174.900 0.136 0.000 1.313 140 G CA -0.642 44.627 45.100 0.283 0.000 0.830 140 G HN 0.694 nan 8.290 nan 0.000 0.506 141 I N 1.502 122.139 120.570 0.112 0.000 2.493 141 I HA 0.614 4.784 4.170 -0.000 0.000 0.298 141 I C -0.626 175.509 176.117 0.029 0.000 0.998 141 I CA -0.503 60.818 61.300 0.035 0.000 1.137 141 I CB 1.430 39.426 38.000 -0.007 0.000 1.310 141 I HN 0.863 nan 8.210 nan 0.000 0.445 142 D N 3.269 123.666 120.400 -0.004 0.000 2.812 142 D HA 0.141 4.781 4.640 -0.000 0.000 0.318 142 D C 0.094 176.366 176.300 -0.047 0.000 1.234 142 D CA -0.483 53.500 54.000 -0.029 0.000 0.989 142 D CB 0.694 41.501 40.800 0.012 0.000 1.442 142 D HN 0.311 nan 8.370 nan 0.000 0.537 143 Q N -0.699 119.070 119.800 -0.051 0.000 2.437 143 Q HA 0.036 4.376 4.340 -0.000 0.000 0.210 143 Q C 1.502 177.481 176.000 -0.035 0.000 0.972 143 Q CA 0.816 56.588 55.803 -0.051 0.000 0.903 143 Q CB -0.019 28.687 28.738 -0.054 0.000 0.967 143 Q HN 0.479 nan 8.270 nan 0.000 0.486 144 I N -0.867 119.690 120.570 -0.021 0.000 2.585 144 I HA 0.003 4.173 4.170 -0.000 0.000 0.254 144 I C 1.286 177.391 176.117 -0.019 0.000 1.129 144 I CA 1.137 62.429 61.300 -0.014 0.000 1.455 144 I CB 0.208 38.211 38.000 0.005 0.000 1.111 144 I HN 0.205 nan 8.210 nan 0.000 0.433 145 G N -0.859 107.928 108.800 -0.021 0.000 2.332 145 G HA2 0.095 4.055 3.960 -0.000 0.000 0.265 145 G HA3 0.095 4.055 3.960 -0.000 0.000 0.265 145 G C -3.049 171.830 174.900 -0.035 0.000 1.329 145 G CA -0.949 44.130 45.100 -0.035 0.000 0.949 145 G HN -0.223 nan 8.290 nan 0.000 0.476 146 P HA 0.550 nan 4.420 nan 0.000 0.275 146 P C -0.758 176.518 177.300 -0.040 0.000 1.227 146 P CA -0.167 62.892 63.100 -0.068 0.000 0.781 146 P CB 0.766 32.377 31.700 -0.148 0.000 0.906 147 R N 2.243 122.746 120.500 0.005 0.000 2.686 147 R HA 0.682 5.022 4.340 -0.000 0.000 0.283 147 R C -1.275 175.029 176.300 0.008 0.000 0.978 147 R CA -1.005 55.093 56.100 -0.003 0.000 0.897 147 R CB 1.512 31.928 30.300 0.192 0.000 1.192 147 R HN 0.398 nan 8.270 nan 0.000 0.457 148 L N 2.641 123.757 121.223 -0.178 0.000 2.439 148 L HA 0.609 4.949 4.340 -0.000 0.000 0.270 148 L C -1.684 175.058 176.870 -0.213 0.000 0.972 148 L CA -0.328 54.480 54.840 -0.054 0.000 0.836 148 L CB 1.250 43.297 42.059 -0.020 0.000 1.255 148 L HN 0.522 nan 8.230 nan 0.000 0.404 149 F N 2.355 122.435 119.950 0.217 0.000 2.593 149 F HA 0.659 5.186 4.527 -0.000 0.000 0.320 149 F C -0.338 175.631 175.800 0.282 0.000 1.060 149 F CA -0.434 57.719 58.000 0.256 0.000 0.940 149 F CB 2.083 41.207 39.000 0.206 0.000 1.268 149 F HN 0.622 nan 8.300 nan 0.000 0.475 150 D N -0.257 120.463 120.400 0.534 0.000 2.531 150 D HA 0.593 5.233 4.640 -0.000 0.000 0.244 150 D C -1.550 174.945 176.300 0.326 0.000 1.090 150 D CA -0.653 53.560 54.000 0.354 0.000 0.989 150 D CB 1.846 42.735 40.800 0.148 0.000 1.433 150 D HN 0.658 nan 8.370 nan 0.000 0.492 151 C N 1.314 120.752 119.300 0.229 0.000 2.891 151 C HA 0.669 5.129 4.460 -0.000 0.000 0.342 151 C C -1.857 173.203 174.990 0.116 0.000 1.126 151 C CA -0.324 58.801 59.018 0.178 0.000 1.322 151 C CB 0.805 28.680 27.740 0.225 0.000 1.763 151 C HN 0.802 nan 8.230 nan 0.000 0.491 152 D N 3.832 124.286 120.400 0.089 0.000 2.585 152 D HA 0.499 5.139 4.640 -0.000 0.000 0.254 152 D C -2.414 173.922 176.300 0.060 0.000 1.067 152 D CA -1.198 52.842 54.000 0.068 0.000 1.090 152 D CB 1.051 41.892 40.800 0.068 0.000 1.408 152 D HN 0.167 nan 8.370 nan 0.000 0.554 153 P HA -0.015 nan 4.420 nan 0.000 0.221 153 P C 1.029 178.375 177.300 0.077 0.000 1.145 153 P CA 2.154 65.302 63.100 0.081 0.000 0.795 153 P CB 0.031 31.779 31.700 0.081 0.000 0.775 154 A N -0.985 121.869 122.820 0.056 0.000 2.067 154 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 154 A C 1.638 179.251 177.584 0.049 0.000 1.156 154 A CA 1.094 53.158 52.037 0.045 0.000 0.683 154 A CB -1.134 17.883 19.000 0.029 0.000 0.808 154 A HN 0.247 nan 8.150 nan 0.000 0.455 155 G N -1.431 107.398 108.800 0.047 0.000 2.167 155 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.194 155 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.194 155 G C 0.108 175.030 174.900 0.038 0.000 1.027 155 G CA 0.146 45.267 45.100 0.036 0.000 0.717 155 G HN 0.549 nan 8.290 nan 0.000 0.501 156 T N 1.032 115.617 114.554 0.052 0.000 2.767 156 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 156 T C 0.626 175.378 174.700 0.086 0.000 0.963 156 T CA -0.084 62.051 62.100 0.060 0.000 1.019 156 T CB 1.389 70.295 68.868 0.062 0.000 0.923 156 T HN 0.326 nan 8.240 nan 0.000 0.468 157 I N 3.698 124.318 120.570 0.083 0.000 2.460 157 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 157 I C -0.193 176.011 176.117 0.144 0.000 0.989 157 I CA -0.876 60.503 61.300 0.133 0.000 1.173 157 I CB 1.773 39.828 38.000 0.091 0.000 1.338 157 I HN 0.567 nan 8.210 nan 0.000 0.456 158 N N 3.354 122.183 118.700 0.215 0.000 2.287 158 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 158 N C -1.359 174.160 175.510 0.015 0.000 1.066 158 N CA -0.814 52.248 53.050 0.019 0.000 0.841 158 N CB 2.237 40.609 38.487 -0.191 0.000 1.599 158 N HN 0.526 nan 8.380 nan 0.000 0.476 159 E N 1.600 121.668 120.200 -0.221 0.000 2.227 159 E HA 0.306 4.656 4.350 -0.000 0.000 0.282 159 E C -1.164 175.145 176.600 -0.486 0.000 1.015 159 E CA -0.278 55.845 56.400 -0.462 0.000 0.823 159 E CB 0.696 30.052 29.700 -0.573 0.000 1.081 159 E HN 0.449 nan 8.360 nan 0.000 0.396 160 Y N 2.073 122.225 120.300 -0.246 0.000 2.598 160 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 160 Y C 0.955 176.745 175.900 -0.184 0.000 1.038 160 Y CA -0.757 57.242 58.100 -0.168 0.000 1.100 160 Y CB 1.644 40.027 38.460 -0.129 0.000 1.281 160 Y HN 0.455 nan 8.280 nan 0.000 0.488 161 K N 0.992 121.389 120.400 -0.005 0.000 2.128 161 K HA 0.452 4.772 4.320 -0.000 0.000 0.202 161 K C -0.181 176.253 176.600 -0.275 0.000 1.050 161 K CA 0.835 57.055 56.287 -0.112 0.000 0.966 161 K CB 0.405 32.837 32.500 -0.113 0.000 0.759 161 K HN 0.585 nan 8.250 nan 0.000 0.454 162 A N 0.228 122.854 122.820 -0.324 0.000 2.515 162 A HA 0.629 4.949 4.320 -0.000 0.000 0.298 162 A C -0.887 176.572 177.584 -0.209 0.000 1.059 162 A CA -0.490 51.362 52.037 -0.310 0.000 0.698 162 A CB 2.107 20.783 19.000 -0.539 0.000 1.289 162 A HN -0.024 nan 8.150 nan 0.000 0.404 163 T N -0.797 113.605 114.554 -0.253 0.000 2.769 163 T HA 0.763 5.113 4.350 -0.000 0.000 0.306 163 T C -1.180 173.362 174.700 -0.262 0.000 1.400 163 T CA 0.415 62.272 62.100 -0.404 0.000 1.007 163 T CB 1.536 69.796 68.868 -1.013 0.000 1.392 163 T HN 2.197 nan 8.240 nan 0.000 0.500 164 A N 1.498 124.170 122.820 -0.246 0.000 2.532 164 A HA 0.979 5.299 4.320 -0.000 0.000 0.290 164 A C -1.162 176.335 177.584 -0.145 0.000 1.143 164 A CA -0.851 51.091 52.037 -0.158 0.000 0.728 164 A CB 1.108 20.043 19.000 -0.108 0.000 1.317 164 A HN 1.187 nan 8.150 nan 0.000 0.414 165 I N -2.743 117.765 120.570 -0.103 0.000 2.894 165 I HA 0.915 5.085 4.170 -0.000 0.000 0.302 165 I C 0.135 176.218 176.117 -0.057 0.000 1.188 165 I CA -0.253 61.002 61.300 -0.075 0.000 1.014 165 I CB 2.059 40.017 38.000 -0.070 0.000 1.242 165 I HN 1.989 nan 8.210 nan 0.000 0.430 166 G N 2.947 111.724 108.800 -0.039 0.000 2.409 166 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.421 166 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.421 166 G C 0.271 175.157 174.900 -0.023 0.000 1.259 166 G CA -0.007 45.075 45.100 -0.031 0.000 1.011 166 G HN 1.335 nan 8.290 nan 0.000 0.497 167 S N -0.771 114.916 115.700 -0.020 0.000 2.356 167 S HA 0.107 4.577 4.470 -0.000 0.000 0.223 167 S C 2.305 176.896 174.600 -0.014 0.000 1.032 167 S CA 2.192 60.384 58.200 -0.013 0.000 1.005 167 S CB -0.566 62.626 63.200 -0.013 0.000 0.867 167 S HN 2.178 nan 8.310 nan 0.000 0.449 168 G N 1.461 110.247 108.800 -0.023 0.000 3.279 168 G HA2 0.110 4.070 3.960 -0.000 0.000 0.230 168 G HA3 0.110 4.070 3.960 -0.000 0.000 0.230 168 G C 0.959 175.844 174.900 -0.026 0.000 1.230 168 G CA -0.105 44.981 45.100 -0.024 0.000 0.891 168 G HN 0.518 nan 8.290 nan 0.000 0.518 169 K N 0.719 121.104 120.400 -0.025 0.000 2.044 169 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 169 K C 1.470 178.062 176.600 -0.015 0.000 1.049 169 K CA 1.778 58.046 56.287 -0.031 0.000 0.927 169 K CB -0.048 32.434 32.500 -0.029 0.000 0.713 169 K HN 0.174 nan 8.250 nan 0.000 0.443 170 D N 0.157 120.558 120.400 0.001 0.000 2.123 170 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 170 D C 1.863 178.182 176.300 0.032 0.000 0.976 170 D CA 1.203 55.214 54.000 0.017 0.000 0.831 170 D CB -0.248 40.564 40.800 0.020 0.000 0.974 170 D HN 0.356 nan 8.370 nan 0.000 0.469 171 A N 0.851 123.687 122.820 0.027 0.000 1.908 171 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 171 A C 2.516 180.140 177.584 0.067 0.000 1.181 171 A CA 1.442 53.505 52.037 0.045 0.000 0.627 171 A CB -0.715 18.297 19.000 0.021 0.000 0.818 171 A HN 0.158 nan 8.150 nan 0.000 0.445 172 V N -0.754 119.175 119.914 0.024 0.000 2.379 172 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 172 V C 2.516 178.654 176.094 0.074 0.000 1.044 172 V CA 1.727 64.037 62.300 0.017 0.000 1.036 172 V CB -0.636 31.159 31.823 -0.045 0.000 0.664 172 V HN 0.348 nan 8.190 nan 0.000 0.453 173 V N -0.306 119.631 119.914 0.038 0.000 2.427 173 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 173 V C 2.664 178.804 176.094 0.076 0.000 1.051 173 V CA 2.200 64.522 62.300 0.036 0.000 1.048 173 V CB -0.478 31.350 31.823 0.007 0.000 0.666 173 V HN 0.600 nan 8.190 nan 0.000 0.456 174 S N -0.442 115.311 115.700 0.088 0.000 2.368 174 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 174 S C 1.903 176.581 174.600 0.130 0.000 1.030 174 S CA 1.847 60.103 58.200 0.093 0.000 0.999 174 S CB -0.388 62.862 63.200 0.085 0.000 0.844 174 S HN 0.594 nan 8.310 nan 0.000 0.459 175 F N 1.725 121.686 119.950 0.018 0.000 2.206 175 F HA 0.176 4.703 4.527 -0.000 0.000 0.298 175 F C 1.705 177.532 175.800 0.044 0.000 1.090 175 F CA 1.150 59.167 58.000 0.027 0.000 1.323 175 F CB -0.240 38.773 39.000 0.022 0.000 1.028 175 F HN 0.183 nan 8.300 nan 0.000 0.492 176 L N -0.194 121.238 121.223 0.349 0.000 2.240 176 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 176 L C 2.231 179.186 176.870 0.142 0.000 1.106 176 L CA 1.137 56.139 54.840 0.269 0.000 0.793 176 L CB -0.661 41.509 42.059 0.184 0.000 0.927 176 L HN 0.087 nan 8.230 nan 0.000 0.446 177 E N 0.496 120.749 120.200 0.089 0.000 2.209 177 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 177 E C 2.200 178.816 176.600 0.026 0.000 0.993 177 E CA 1.215 57.650 56.400 0.058 0.000 0.819 177 E CB 0.191 29.919 29.700 0.045 0.000 0.745 177 E HN 0.324 nan 8.360 nan 0.000 0.477 178 R N -0.780 119.698 120.500 -0.036 0.000 2.175 178 R HA 0.114 4.454 4.340 -0.000 0.000 0.202 178 R C 1.564 177.793 176.300 -0.119 0.000 1.018 178 R CA 0.830 56.872 56.100 -0.097 0.000 1.029 178 R CB 0.297 30.489 30.300 -0.180 0.000 0.959 178 R HN 0.125 nan 8.270 nan 0.000 0.480 179 E N -0.159 119.953 120.200 -0.146 0.000 2.413 179 E HA -0.007 4.343 4.350 -0.000 0.000 0.203 179 E C -0.239 176.387 176.600 0.042 0.000 0.957 179 E CA -0.138 56.196 56.400 -0.111 0.000 0.950 179 E CB 0.171 29.729 29.700 -0.237 0.000 0.957 179 E HN 0.139 nan 8.360 nan 0.000 0.497 180 Y N 2.968 123.275 120.300 0.012 0.000 2.526 180 Y HA 0.037 4.587 4.550 0.000 0.000 0.330 180 Y C 0.001 175.923 175.900 0.037 0.000 1.156 180 Y CA 0.486 58.618 58.100 0.053 0.000 1.419 180 Y CB 0.420 38.923 38.460 0.072 0.000 1.250 180 Y HN -0.326 nan 8.280 nan 0.000 0.540 181 K N 5.723 125.719 120.400 -0.674 0.000 2.316 181 K HA 0.237 4.557 4.320 -0.000 0.000 0.251 181 K C -0.809 175.298 176.600 -0.823 0.000 0.934 181 K CA -0.900 55.058 56.287 -0.548 0.000 0.802 181 K CB 1.570 33.918 32.500 -0.253 0.000 1.171 181 K HN 0.727 nan 8.250 nan 0.000 0.426 182 E N 1.985 121.945 120.200 -0.401 0.000 2.398 182 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 182 E C -0.229 176.307 176.600 -0.105 0.000 1.046 182 E CA -0.049 56.243 56.400 -0.179 0.000 0.908 182 E CB 0.281 29.979 29.700 -0.003 0.000 0.963 182 E HN 0.544 nan 8.360 nan 0.000 0.431 183 N N 0.666 119.365 118.700 -0.001 0.000 2.776 183 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 183 N C -0.301 175.244 175.510 0.058 0.000 1.111 183 N CA 0.517 53.599 53.050 0.055 0.000 0.711 183 N CB -1.521 36.984 38.487 0.030 0.000 1.065 183 N HN 0.438 nan 8.380 nan 0.000 0.556 184 L N 0.351 121.599 121.223 0.042 0.000 2.479 184 L HA 0.185 4.525 4.340 -0.000 0.000 0.270 184 L C -1.490 175.425 176.870 0.075 0.000 1.236 184 L CA -1.025 53.830 54.840 0.024 0.000 0.823 184 L CB -0.245 41.803 42.059 -0.018 0.000 1.098 184 L HN -0.161 nan 8.230 nan 0.000 0.500 185 P HA 0.037 nan 4.420 nan 0.000 0.274 185 P C 0.309 177.472 177.300 -0.229 0.000 1.237 185 P CA -0.328 62.761 63.100 -0.018 0.000 0.793 185 P CB 0.649 32.344 31.700 -0.008 0.000 0.977 186 E N 2.012 121.972 120.200 -0.401 0.000 2.033 186 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 186 E C 1.709 178.105 176.600 -0.340 0.000 1.011 186 E CA 1.742 57.662 56.400 -0.800 0.000 0.815 186 E CB -0.161 29.265 29.700 -0.457 0.000 0.755 186 E HN 0.300 nan 8.360 nan 0.000 0.451 187 K N 0.290 120.639 120.400 -0.085 0.000 2.160 187 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 187 K C 1.907 178.579 176.600 0.119 0.000 1.047 187 K CA 1.963 58.318 56.287 0.115 0.000 0.930 187 K CB 0.023 32.592 32.500 0.114 0.000 0.720 187 K HN 0.183 nan 8.250 nan 0.000 0.450 188 E N -0.494 119.711 120.200 0.009 0.000 2.076 188 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 188 E C 1.966 178.568 176.600 0.002 0.000 0.979 188 E CA 0.701 57.116 56.400 0.026 0.000 0.807 188 E CB -0.046 29.656 29.700 0.004 0.000 0.761 188 E HN 0.431 nan 8.360 nan 0.000 0.454 189 A N 0.951 123.721 122.820 -0.084 0.000 1.892 189 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 189 A C 2.464 180.011 177.584 -0.063 0.000 1.188 189 A CA 1.453 53.453 52.037 -0.063 0.000 0.631 189 A CB -0.834 18.068 19.000 -0.163 0.000 0.822 189 A HN 0.137 nan 8.150 nan 0.000 0.447 190 V N -0.407 119.420 119.914 -0.145 0.000 2.407 190 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 190 V C 2.717 178.734 176.094 -0.128 0.000 1.055 190 V CA 2.423 64.581 62.300 -0.237 0.000 1.049 190 V CB -1.250 30.280 31.823 -0.489 0.000 0.662 190 V HN 0.626 nan 8.190 nan 0.000 0.455 191 T N 0.546 115.141 114.554 0.068 0.000 2.674 191 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 191 T C 1.929 176.679 174.700 0.084 0.000 1.039 191 T CA 1.858 64.055 62.100 0.160 0.000 1.150 191 T CB -0.397 68.588 68.868 0.194 0.000 0.864 191 T HN 0.314 nan 8.240 nan 0.000 0.427 192 L N 1.567 122.843 121.223 0.089 0.000 2.081 192 L HA -0.006 4.334 4.340 -0.000 0.000 0.212 192 L C 2.444 179.364 176.870 0.084 0.000 1.080 192 L CA 2.180 57.102 54.840 0.137 0.000 0.754 192 L CB -1.304 40.852 42.059 0.161 0.000 0.893 192 L HN 0.299 nan 8.230 nan 0.000 0.433 193 G N -0.094 108.720 108.800 0.023 0.000 2.433 193 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 193 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 193 G C 1.571 176.407 174.900 -0.107 0.000 1.186 193 G CA 0.930 46.005 45.100 -0.040 0.000 0.779 193 G HN 0.392 nan 8.290 nan 0.000 0.543 194 I N 0.887 121.402 120.570 -0.092 0.000 2.264 194 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 194 I C 2.670 178.710 176.117 -0.128 0.000 1.111 194 I CA 1.277 62.524 61.300 -0.089 0.000 1.382 194 I CB -0.674 37.315 38.000 -0.019 0.000 1.060 194 I HN 0.228 nan 8.210 nan 0.000 0.418 195 K N 0.816 121.139 120.400 -0.129 0.000 2.026 195 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 195 K C 2.243 178.435 176.600 -0.681 0.000 1.048 195 K CA 1.527 57.676 56.287 -0.231 0.000 0.929 195 K CB -0.172 32.323 32.500 -0.008 0.000 0.713 195 K HN 0.278 nan 8.250 nan 0.000 0.439 196 A N 1.559 123.863 122.820 -0.859 0.000 1.892 196 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 196 A C 2.137 179.402 177.584 -0.533 0.000 1.188 196 A CA 1.380 52.783 52.037 -1.057 0.000 0.631 196 A CB -0.624 18.117 19.000 -0.431 0.000 0.822 196 A HN 0.203 nan 8.150 nan 0.000 0.447 197 L N -0.358 120.676 121.223 -0.316 0.000 2.017 197 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 197 L C 2.359 179.128 176.870 -0.170 0.000 1.073 197 L CA 2.216 56.940 54.840 -0.192 0.000 0.745 197 L CB -0.472 41.504 42.059 -0.137 0.000 0.894 197 L HN 0.351 nan 8.230 nan 0.000 0.432 198 K N -1.102 119.192 120.400 -0.176 0.000 2.063 198 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 198 K C 2.287 178.818 176.600 -0.115 0.000 1.048 198 K CA 1.535 57.752 56.287 -0.118 0.000 0.928 198 K CB -0.420 32.027 32.500 -0.090 0.000 0.713 198 K HN 0.449 nan 8.250 nan 0.000 0.442 199 S N 0.965 116.546 115.700 -0.198 0.000 2.413 199 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 199 S C 1.915 176.483 174.600 -0.053 0.000 1.044 199 S CA 2.195 60.325 58.200 -0.117 0.000 1.024 199 S CB -0.350 62.724 63.200 -0.209 0.000 0.829 199 S HN 0.410 nan 8.310 nan 0.000 0.475 200 S N 0.184 115.836 115.700 -0.079 0.000 2.528 200 S HA 0.303 4.773 4.470 -0.000 0.000 0.219 200 S C 0.584 175.167 174.600 -0.028 0.000 0.985 200 S CA -0.451 57.723 58.200 -0.043 0.000 0.914 200 S CB -0.586 62.581 63.200 -0.055 0.000 0.776 200 S HN 0.502 nan 8.310 nan 0.000 0.526 201 L N 2.598 123.802 121.223 -0.031 0.000 2.439 201 L HA 0.428 4.768 4.340 -0.000 0.000 0.261 201 L C 0.563 177.428 176.870 -0.008 0.000 1.153 201 L CA -0.606 54.223 54.840 -0.020 0.000 0.808 201 L CB 0.444 42.490 42.059 -0.022 0.000 1.126 201 L HN 0.325 nan 8.230 nan 0.000 0.460 202 E N 1.869 122.066 120.200 -0.004 0.000 2.191 202 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 202 E C -0.622 175.979 176.600 0.002 0.000 0.972 202 E CA -0.820 55.581 56.400 0.002 0.000 0.804 202 E CB 1.658 31.360 29.700 0.003 0.000 1.110 202 E HN 0.508 nan 8.360 nan 0.000 0.394 203 E N 2.351 122.554 120.200 0.006 0.000 3.730 203 E HA -0.183 4.167 4.350 -0.000 0.000 0.210 203 E C 0.520 177.123 176.600 0.004 0.000 2.009 203 E CA 1.233 57.636 56.400 0.006 0.000 0.925 203 E CB -1.508 28.195 29.700 0.006 0.000 0.994 203 E HN 1.041 nan 8.360 nan 0.000 0.339 204 G N 3.621 112.424 108.800 0.006 0.000 2.451 204 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.296 204 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.296 204 G C 0.168 175.069 174.900 0.002 0.000 0.922 204 G CA 0.904 46.006 45.100 0.005 0.000 1.074 204 G HN 0.647 nan 8.290 nan 0.000 0.509 205 E N -0.344 119.856 120.200 -0.001 0.000 2.266 205 E HA 0.408 4.758 4.350 -0.000 0.000 0.277 205 E C 0.385 176.982 176.600 -0.004 0.000 1.018 205 E CA -0.820 55.578 56.400 -0.003 0.000 0.840 205 E CB 0.633 30.330 29.700 -0.005 0.000 1.082 205 E HN 0.255 nan 8.360 nan 0.000 0.395 206 E N 2.431 122.629 120.200 -0.004 0.000 2.413 206 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 206 E C -1.106 175.490 176.600 -0.007 0.000 1.015 206 E CA -0.065 56.333 56.400 -0.003 0.000 0.916 206 E CB 0.559 30.258 29.700 -0.002 0.000 0.947 206 E HN 0.315 nan 8.360 nan 0.000 0.440 207 L N 4.574 125.793 121.223 -0.007 0.000 2.301 207 L HA 0.329 4.669 4.340 -0.000 0.000 0.278 207 L C -0.496 176.372 176.870 -0.004 0.000 1.022 207 L CA -0.194 54.639 54.840 -0.011 0.000 0.854 207 L CB 0.435 42.483 42.059 -0.018 0.000 1.226 207 L HN 0.384 nan 8.230 nan 0.000 0.429 208 K N 3.004 123.401 120.400 -0.005 0.000 2.149 208 K HA 0.460 4.780 4.320 -0.000 0.000 0.245 208 K C 0.178 176.779 176.600 0.001 0.000 1.024 208 K CA -0.137 56.151 56.287 0.000 0.000 0.899 208 K CB 0.658 33.157 32.500 -0.001 0.000 1.038 208 K HN 0.739 nan 8.250 nan 0.000 0.496 209 A N 3.590 126.416 122.820 0.009 0.000 2.532 209 A HA 0.051 4.371 4.320 -0.000 0.000 0.269 209 A C -1.831 175.752 177.584 -0.002 0.000 1.079 209 A CA -0.649 51.397 52.037 0.014 0.000 0.800 209 A CB -0.886 18.129 19.000 0.025 0.000 1.000 209 A HN 0.348 nan 8.150 nan 0.000 0.522 210 P HA 0.270 nan 4.420 nan 0.000 0.279 210 P C -0.464 176.811 177.300 -0.042 0.000 1.282 210 P CA -0.426 62.651 63.100 -0.040 0.000 0.788 210 P CB 0.676 32.338 31.700 -0.063 0.000 1.139 211 E N -0.184 119.979 120.200 -0.062 0.000 2.231 211 E HA 0.587 4.937 4.350 -0.000 0.000 0.277 211 E C -0.423 176.097 176.600 -0.132 0.000 0.999 211 E CA -0.566 55.793 56.400 -0.069 0.000 0.827 211 E CB 1.001 30.664 29.700 -0.062 0.000 1.101 211 E HN 0.329 nan 8.360 nan 0.000 0.393 212 I N 1.395 121.857 120.570 -0.181 0.000 2.619 212 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 212 I C -0.895 175.027 176.117 -0.326 0.000 1.100 212 I CA -0.795 60.276 61.300 -0.381 0.000 1.043 212 I CB 2.070 39.598 38.000 -0.787 0.000 1.239 212 I HN 0.546 nan 8.210 nan 0.000 0.420 213 A N 3.932 126.626 122.820 -0.210 0.000 2.449 213 A HA 0.909 5.229 4.320 -0.000 0.000 0.302 213 A C -0.711 176.958 177.584 0.141 0.000 1.048 213 A CA -0.488 51.575 52.037 0.043 0.000 0.708 213 A CB 1.929 20.996 19.000 0.112 0.000 1.274 213 A HN 0.716 nan 8.150 nan 0.000 0.410 214 S N 1.088 116.944 115.700 0.261 0.000 2.588 214 S HA 0.860 5.330 4.470 -0.000 0.000 0.275 214 S C -0.935 173.630 174.600 -0.060 0.000 1.130 214 S CA -0.560 57.752 58.200 0.187 0.000 0.855 214 S CB 1.479 64.851 63.200 0.286 0.000 1.116 214 S HN 1.527 nan 8.310 nan 0.000 0.472 215 I N 1.763 122.187 120.570 -0.244 0.000 2.692 215 I HA 0.620 4.790 4.170 -0.000 0.000 0.293 215 I C -1.192 174.818 176.117 -0.177 0.000 1.200 215 I CA -0.224 60.852 61.300 -0.372 0.000 1.036 215 I CB 2.309 39.761 38.000 -0.914 0.000 1.258 215 I HN 1.095 nan 8.210 nan 0.000 0.421 216 T N 3.530 118.041 114.554 -0.071 0.000 2.893 216 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 216 T C -0.258 174.418 174.700 -0.039 0.000 1.028 216 T CA -0.724 61.348 62.100 -0.046 0.000 0.995 216 T CB 1.688 70.609 68.868 0.088 0.000 1.051 216 T HN 0.302 nan 8.240 nan 0.000 0.470 217 V N 2.427 122.308 119.914 -0.056 0.000 2.814 217 V HA 0.339 4.459 4.120 -0.000 0.000 0.307 217 V C 1.976 178.068 176.094 -0.004 0.000 1.089 217 V CA 1.675 63.953 62.300 -0.037 0.000 1.212 217 V CB -0.019 31.778 31.823 -0.043 0.000 0.912 217 V HN 1.566 nan 8.190 nan 0.000 0.497 218 G N 3.226 112.025 108.800 -0.003 0.000 2.234 218 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 218 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 218 G C 0.202 175.144 174.900 0.070 0.000 0.987 218 G CA 0.418 45.529 45.100 0.018 0.000 0.625 218 G HN 0.666 nan 8.290 nan 0.000 0.532 219 N N -0.189 118.566 118.700 0.091 0.000 2.619 219 N HA 0.652 5.392 4.740 -0.000 0.000 0.294 219 N C 0.065 175.693 175.510 0.197 0.000 1.279 219 N CA -0.551 52.573 53.050 0.123 0.000 0.867 219 N CB 0.935 39.464 38.487 0.071 0.000 1.329 219 N HN 0.319 nan 8.380 nan 0.000 0.557 220 K N -0.243 120.226 120.400 0.115 0.000 2.132 220 K HA 0.326 4.646 4.320 -0.000 0.000 0.241 220 K C -0.539 176.074 176.600 0.022 0.000 1.000 220 K CA -0.495 55.799 56.287 0.012 0.000 0.911 220 K CB 0.683 33.139 32.500 -0.073 0.000 1.093 220 K HN 0.375 nan 8.250 nan 0.000 0.460 221 Y N 1.474 121.759 120.300 -0.025 0.000 2.578 221 Y HA -0.034 4.516 4.550 0.000 0.000 0.339 221 Y C 0.460 176.384 175.900 0.040 0.000 1.231 221 Y CA 0.540 58.655 58.100 0.026 0.000 1.461 221 Y CB 0.621 39.083 38.460 0.003 0.000 1.323 221 Y HN 0.425 nan 8.280 nan 0.000 0.590 222 R N 3.688 124.364 120.500 0.293 0.000 2.575 222 R HA 0.556 4.896 4.340 -0.000 0.000 0.293 222 R C -2.060 174.421 176.300 0.301 0.000 0.983 222 R CA -0.892 55.348 56.100 0.234 0.000 0.887 222 R CB 1.256 31.659 30.300 0.173 0.000 1.184 222 R HN 0.358 nan 8.270 nan 0.000 0.445 223 I N 3.576 124.279 120.570 0.221 0.000 2.315 223 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 223 I C -0.180 176.103 176.117 0.277 0.000 1.006 223 I CA -1.260 60.166 61.300 0.210 0.000 1.265 223 I CB 0.056 38.117 38.000 0.102 0.000 1.387 223 I HN 0.551 nan 8.210 nan 0.000 0.475 224 Y N 5.099 125.420 120.300 0.035 0.000 2.511 224 Y HA 0.044 4.594 4.550 0.000 0.000 0.332 224 Y C 1.166 177.081 175.900 0.025 0.000 1.177 224 Y CA -0.660 57.458 58.100 0.030 0.000 1.422 224 Y CB 0.030 38.495 38.460 0.008 0.000 1.271 224 Y HN 0.553 nan 8.280 nan 0.000 0.550 225 D N 2.746 123.234 120.400 0.147 0.000 2.312 225 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 225 D C 0.861 177.222 176.300 0.102 0.000 1.086 225 D CA -0.525 53.531 54.000 0.095 0.000 0.948 225 D CB 1.067 41.900 40.800 0.054 0.000 1.162 225 D HN 0.603 nan 8.370 nan 0.000 0.446 226 Q N 0.782 120.627 119.800 0.075 0.000 2.364 226 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 226 Q C 0.877 176.925 176.000 0.079 0.000 0.970 226 Q CA 1.326 57.175 55.803 0.076 0.000 0.888 226 Q CB -0.143 28.624 28.738 0.049 0.000 0.951 226 Q HN 0.629 nan 8.270 nan 0.000 0.469 227 E N 1.022 121.260 120.200 0.064 0.000 2.046 227 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 227 E C 1.833 178.476 176.600 0.072 0.000 0.982 227 E CA 1.107 57.539 56.400 0.053 0.000 0.800 227 E CB -0.031 29.688 29.700 0.031 0.000 0.756 227 E HN 0.572 nan 8.360 nan 0.000 0.449 228 E N 0.799 121.049 120.200 0.084 0.000 2.110 228 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 228 E C 2.068 178.846 176.600 0.296 0.000 0.988 228 E CA 0.786 57.256 56.400 0.117 0.000 0.804 228 E CB 0.257 29.971 29.700 0.023 0.000 0.745 228 E HN 0.012 nan 8.360 nan 0.000 0.458 229 V N 0.867 120.953 119.914 0.287 0.000 2.515 229 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 229 V C 2.296 178.589 176.094 0.332 0.000 1.058 229 V CA 1.728 64.228 62.300 0.333 0.000 1.064 229 V CB -0.382 31.548 31.823 0.179 0.000 0.675 229 V HN 0.156 nan 8.190 nan 0.000 0.461 230 K N 0.661 121.182 120.400 0.201 0.000 2.097 230 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 230 K C 1.962 178.632 176.600 0.117 0.000 1.049 230 K CA 1.261 57.626 56.287 0.130 0.000 0.933 230 K CB -0.180 32.362 32.500 0.071 0.000 0.717 230 K HN 0.352 nan 8.250 nan 0.000 0.442 231 K N -0.663 119.785 120.400 0.080 0.000 2.589 231 K HA -0.117 4.203 4.320 -0.000 0.000 0.195 231 K C 0.571 177.004 176.600 -0.278 0.000 1.040 231 K CA 0.769 56.987 56.287 -0.116 0.000 0.950 231 K CB -0.002 32.362 32.500 -0.227 0.000 0.781 231 K HN 0.156 nan 8.250 nan 0.000 0.486 232 F N -0.111 119.856 119.950 0.029 0.000 2.704 232 F HA 0.192 4.719 4.527 -0.000 0.000 0.304 232 F C 0.779 176.585 175.800 0.010 0.000 1.094 232 F CA -0.438 57.576 58.000 0.023 0.000 1.275 232 F CB 0.158 39.179 39.000 0.035 0.000 1.073 232 F HN -0.177 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.319 121.223 0.160 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.893 54.840 0.088 0.000 0.813 233 L CB 0.000 42.099 42.059 0.067 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502