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 3dg9_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTIGMIVPPA AGLVPADGAR LYPDLPFIAS GLGLGSVTPE GYDAVIESVV DATA SEQUENCE DHARRLQKQG AAVVSLMGTS LSFYRGAAFN AALTVAMREA TGLPCTTMST DATA SEQUENCE AVLNGLRALG VRRVALATAY IDDVNERLAA FLAEESLVPT GCRSLGITGV DATA SEQUENCE EAMARVDTAT LVDLCVRAFE AAPDSDGILL SCGGLLTLDA IPEVERRLGV DATA SEQUENCE PVVSSSPAGF WDAVRLAGGG AKARPGYGRL FD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.210 177.300 -0.149 0.000 1.155 7 P CA 0.000 63.037 63.100 -0.105 0.000 0.800 7 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 8 T N 2.508 116.986 114.554 -0.127 0.000 2.867 8 T HA 0.295 4.645 4.350 -0.000 0.000 0.297 8 T C 0.587 175.206 174.700 -0.134 0.000 0.989 8 T CA 0.351 62.364 62.100 -0.146 0.000 1.159 8 T CB -0.028 68.791 68.868 -0.082 0.000 0.928 8 T HN 0.212 nan 8.240 nan 0.000 0.538 9 I N 2.738 123.197 120.570 -0.185 0.000 2.336 9 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 9 I C 0.999 177.147 176.117 0.053 0.000 0.991 9 I CA -0.574 60.684 61.300 -0.070 0.000 1.227 9 I CB 1.419 39.381 38.000 -0.063 0.000 1.366 9 I HN 0.653 nan 8.210 nan 0.000 0.466 10 G N 6.872 115.695 108.800 0.038 0.000 2.348 10 G HA2 0.719 4.679 3.960 -0.000 0.000 0.312 10 G HA3 0.719 4.679 3.960 -0.000 0.000 0.312 10 G C -0.682 174.242 174.900 0.040 0.000 1.126 10 G CA -0.589 44.542 45.100 0.052 0.000 0.865 10 G HN 0.473 nan 8.290 nan 0.000 0.474 11 M N 2.275 121.899 119.600 0.040 0.000 2.204 11 M HA 0.352 4.832 4.480 -0.000 0.000 0.293 11 M C -0.668 175.631 176.300 -0.002 0.000 0.994 11 M CA -0.422 54.871 55.300 -0.013 0.000 0.925 11 M CB 2.591 35.155 32.600 -0.061 0.000 1.577 11 M HN 0.279 nan 8.290 nan 0.000 0.439 12 I N 4.562 125.120 120.570 -0.019 0.000 2.337 12 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 12 I C 0.009 176.087 176.117 -0.064 0.000 1.046 12 I CA -0.768 60.513 61.300 -0.031 0.000 1.324 12 I CB 0.536 38.515 38.000 -0.035 0.000 1.409 12 I HN 0.411 nan 8.210 nan 0.000 0.494 13 V N 4.351 124.226 119.914 -0.065 0.000 2.815 13 V HA 0.493 4.612 4.120 -0.000 0.000 0.314 13 V C -2.365 173.684 176.094 -0.074 0.000 1.064 13 V CA -1.810 60.456 62.300 -0.057 0.000 0.952 13 V CB 1.572 33.380 31.823 -0.026 0.000 1.020 13 V HN 0.395 nan 8.190 nan 0.000 0.439 14 P HA 0.091 nan 4.420 nan 0.000 0.216 14 P C -2.245 175.030 177.300 -0.042 0.000 1.153 14 P CA 1.064 64.133 63.100 -0.052 0.000 0.848 14 P CB -1.136 30.551 31.700 -0.021 0.000 0.787 15 P HA 0.053 nan 4.420 nan 0.000 0.274 15 P C 0.582 177.875 177.300 -0.013 0.000 1.231 15 P CA 0.294 63.388 63.100 -0.011 0.000 0.790 15 P CB 0.361 32.062 31.700 0.001 0.000 0.951 16 A N 3.087 125.904 122.820 -0.005 0.000 1.986 16 A HA -0.217 4.102 4.320 -0.000 0.000 0.220 16 A C 2.108 179.703 177.584 0.018 0.000 1.171 16 A CA 2.304 54.346 52.037 0.007 0.000 0.640 16 A CB -1.725 17.281 19.000 0.010 0.000 0.811 16 A HN 0.565 nan 8.150 nan 0.000 0.451 17 A N -1.414 121.416 122.820 0.016 0.000 2.019 17 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 17 A C 2.065 179.666 177.584 0.028 0.000 1.164 17 A CA 1.565 53.615 52.037 0.021 0.000 0.644 17 A CB -1.232 17.779 19.000 0.018 0.000 0.805 17 A HN 2.055 nan 8.150 nan 0.000 0.449 18 G N -1.017 107.798 108.800 0.025 0.000 2.295 18 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.287 18 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.287 18 G C -0.052 174.872 174.900 0.040 0.000 1.055 18 G CA 0.393 45.514 45.100 0.034 0.000 0.922 18 G HN 0.522 nan 8.290 nan 0.000 0.503 19 L N -0.395 120.849 121.223 0.035 0.000 2.395 19 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 19 L C 1.291 178.193 176.870 0.053 0.000 1.133 19 L CA -1.165 53.700 54.840 0.043 0.000 0.812 19 L CB 1.146 43.226 42.059 0.035 0.000 1.125 19 L HN -0.037 nan 8.230 nan 0.000 0.452 20 V N 3.063 123.020 119.914 0.073 0.000 2.599 20 V HA 0.035 4.155 4.120 -0.000 0.000 0.300 20 V C -1.793 174.356 176.094 0.092 0.000 1.034 20 V CA -1.019 61.339 62.300 0.096 0.000 1.115 20 V CB 0.127 32.033 31.823 0.138 0.000 0.934 20 V HN 0.659 nan 8.190 nan 0.000 0.485 21 P HA 0.108 nan 4.420 nan 0.000 0.266 21 P C 0.577 177.916 177.300 0.064 0.000 1.195 21 P CA 0.079 63.262 63.100 0.138 0.000 0.768 21 P CB 0.658 32.499 31.700 0.235 0.000 0.838 22 A N 2.716 125.529 122.820 -0.011 0.000 2.070 22 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 22 A C 1.575 179.027 177.584 -0.220 0.000 1.159 22 A CA 1.625 53.611 52.037 -0.085 0.000 0.656 22 A CB -0.916 18.048 19.000 -0.060 0.000 0.800 22 A HN 0.473 nan 8.150 nan 0.000 0.453 23 D N -0.150 120.066 120.400 -0.308 0.000 2.219 23 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 23 D C 2.025 177.770 176.300 -0.924 0.000 0.970 23 D CA 1.158 54.829 54.000 -0.548 0.000 0.851 23 D CB -0.601 39.923 40.800 -0.461 0.000 0.943 23 D HN 0.431 nan 8.370 nan 0.000 0.488 24 G N 0.944 108.988 108.800 -1.260 0.000 2.440 24 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 24 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 24 G C 1.672 176.317 174.900 -0.425 0.000 1.154 24 G CA 1.113 45.444 45.100 -1.282 0.000 0.767 24 G HN 0.396 nan 8.290 nan 0.000 0.552 25 A N 0.186 122.846 122.820 -0.266 0.000 2.066 25 A HA 0.121 4.441 4.320 -0.000 0.000 0.218 25 A C 2.444 179.941 177.584 -0.145 0.000 1.157 25 A CA 1.397 53.374 52.037 -0.099 0.000 0.670 25 A CB -0.210 18.756 19.000 -0.058 0.000 0.804 25 A HN 0.387 nan 8.150 nan 0.000 0.453 26 R N -0.873 119.458 120.500 -0.283 0.000 2.090 26 R HA 0.213 4.552 4.340 -0.000 0.000 0.219 26 R C 1.918 177.947 176.300 -0.451 0.000 1.100 26 R CA 0.892 56.805 56.100 -0.312 0.000 0.991 26 R CB -0.324 29.742 30.300 -0.391 0.000 0.893 26 R HN 0.434 nan 8.270 nan 0.000 0.443 27 L N -0.784 120.024 121.223 -0.691 0.000 2.044 27 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 27 L C 0.390 176.839 176.870 -0.703 0.000 1.075 27 L CA 1.105 55.416 54.840 -0.881 0.000 0.747 27 L CB 0.066 41.492 42.059 -1.056 0.000 0.903 27 L HN 0.159 nan 8.230 nan 0.000 0.435 28 Y N -1.448 118.788 120.300 -0.107 0.000 2.562 28 Y HA 0.273 4.823 4.550 -0.000 0.000 0.363 28 Y C -1.794 174.161 175.900 0.092 0.000 0.991 28 Y CA -2.387 55.757 58.100 0.072 0.000 1.121 28 Y CB 0.011 38.626 38.460 0.258 0.000 1.159 28 Y HN -0.041 nan 8.280 nan 0.000 0.651 29 P HA -0.113 nan 4.420 nan 0.000 0.219 29 P C 0.614 177.985 177.300 0.117 0.000 1.146 29 P CA 1.555 64.712 63.100 0.095 0.000 0.808 29 P CB 0.488 32.215 31.700 0.045 0.000 0.779 30 D N -1.438 119.038 120.400 0.127 0.000 2.339 30 D HA 0.090 4.729 4.640 -0.000 0.000 0.217 30 D C 0.268 176.607 176.300 0.065 0.000 1.050 30 D CA 0.381 54.434 54.000 0.087 0.000 0.856 30 D CB 0.030 40.874 40.800 0.074 0.000 0.922 30 D HN 0.149 nan 8.370 nan 0.000 0.518 31 L N 1.951 123.232 121.223 0.097 0.000 2.322 31 L HA 0.372 4.712 4.340 -0.000 0.000 0.279 31 L C -2.136 174.626 176.870 -0.180 0.000 1.036 31 L CA -1.884 52.911 54.840 -0.075 0.000 0.807 31 L CB 1.074 43.052 42.059 -0.134 0.000 1.226 31 L HN -0.220 nan 8.230 nan 0.000 0.433 32 P HA 0.370 nan 4.420 nan 0.000 0.293 32 P C -1.317 175.685 177.300 -0.498 0.000 1.313 32 P CA -0.150 62.802 63.100 -0.247 0.000 0.787 32 P CB 0.495 32.104 31.700 -0.151 0.000 0.910 33 F N 3.342 123.332 119.950 0.067 0.000 2.563 33 F HA 0.579 5.106 4.527 -0.000 0.000 0.316 33 F C 0.719 176.552 175.800 0.055 0.000 1.076 33 F CA -0.998 57.045 58.000 0.073 0.000 0.921 33 F CB 1.938 41.028 39.000 0.150 0.000 1.209 33 F HN 0.228 nan 8.300 nan 0.000 0.462 34 I N 0.030 120.729 120.570 0.214 0.000 2.934 34 I HA 1.026 5.195 4.170 -0.000 0.000 0.306 34 I C -1.236 174.955 176.117 0.123 0.000 1.110 34 I CA -1.057 60.325 61.300 0.137 0.000 1.019 34 I CB 2.184 40.230 38.000 0.077 0.000 1.227 34 I HN 0.644 nan 8.210 nan 0.000 0.434 35 A N 2.386 125.263 122.820 0.095 0.000 2.515 35 A HA 0.863 5.183 4.320 -0.000 0.000 0.296 35 A C -1.030 176.600 177.584 0.077 0.000 1.094 35 A CA -0.652 51.431 52.037 0.076 0.000 0.718 35 A CB 1.979 21.019 19.000 0.067 0.000 1.307 35 A HN 0.761 nan 8.150 nan 0.000 0.408 36 S N -0.571 115.180 115.700 0.085 0.000 2.575 36 S HA 0.659 5.129 4.470 -0.000 0.000 0.278 36 S C -0.220 174.430 174.600 0.083 0.000 1.139 36 S CA 0.151 58.438 58.200 0.146 0.000 0.954 36 S CB 1.291 64.645 63.200 0.257 0.000 1.054 36 S HN 1.743 nan 8.310 nan 0.000 0.483 37 G N 3.287 112.128 108.800 0.069 0.000 2.343 37 G HA2 0.511 4.470 3.960 -0.000 0.000 0.319 37 G HA3 0.511 4.470 3.960 -0.000 0.000 0.319 37 G C 0.572 175.370 174.900 -0.170 0.000 1.126 37 G CA -0.640 44.436 45.100 -0.041 0.000 0.889 37 G HN 0.755 nan 8.290 nan 0.000 0.457 38 L N 2.150 123.204 121.223 -0.281 0.000 2.240 38 L HA 0.160 4.499 4.340 -0.000 0.000 0.211 38 L C 2.100 178.904 176.870 -0.110 0.000 1.106 38 L CA 0.914 55.556 54.840 -0.330 0.000 0.793 38 L CB -0.071 41.834 42.059 -0.256 0.000 0.927 38 L HN 0.850 nan 8.230 nan 0.000 0.446 39 G N 1.088 109.852 108.800 -0.060 0.000 2.182 39 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 39 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 39 G C -0.051 174.834 174.900 -0.025 0.000 1.042 39 G CA -0.033 45.053 45.100 -0.023 0.000 0.775 39 G HN 0.158 nan 8.290 nan 0.000 0.501 40 L N 0.817 122.021 121.223 -0.031 0.000 2.578 40 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 40 L C 1.520 178.373 176.870 -0.028 0.000 1.227 40 L CA 1.709 56.534 54.840 -0.024 0.000 0.900 40 L CB 0.808 42.863 42.059 -0.006 0.000 1.144 40 L HN 0.289 nan 8.230 nan 0.000 0.496 41 G N 2.464 111.237 108.800 -0.045 0.000 2.662 41 G HA2 0.203 4.163 3.960 -0.000 0.000 0.212 41 G HA3 0.203 4.163 3.960 -0.000 0.000 0.212 41 G C 0.087 174.952 174.900 -0.059 0.000 1.141 41 G CA 0.657 45.729 45.100 -0.046 0.000 0.797 41 G HN 0.875 nan 8.290 nan 0.000 0.531 42 S N -1.541 114.103 115.700 -0.093 0.000 2.552 42 S HA 0.368 4.838 4.470 -0.000 0.000 0.272 42 S C -1.034 173.464 174.600 -0.169 0.000 1.150 42 S CA -0.634 57.501 58.200 -0.108 0.000 0.849 42 S CB 1.842 64.965 63.200 -0.128 0.000 1.113 42 S HN 0.188 nan 8.310 nan 0.000 0.458 43 V N 2.487 122.337 119.914 -0.106 0.000 2.008 43 V HA 0.491 4.611 4.120 -0.000 0.000 0.262 43 V C 0.451 176.377 176.094 -0.280 0.000 1.580 43 V CA 0.584 62.839 62.300 -0.075 0.000 1.515 43 V CB -1.233 30.669 31.823 0.131 0.000 1.474 43 V HN 1.100 nan 8.190 nan 0.000 0.504 44 T N 0.197 114.297 114.554 -0.756 0.000 2.868 44 T HA 0.470 4.820 4.350 -0.000 0.000 0.306 44 T C -2.507 171.434 174.700 -1.265 0.000 1.224 44 T CA -1.770 59.901 62.100 -0.716 0.000 1.012 44 T CB 2.544 71.192 68.868 -0.366 0.000 1.221 44 T HN 0.048 nan 8.240 nan 0.000 0.499 45 P HA -0.046 nan 4.420 nan 0.000 0.218 45 P C 1.094 178.172 177.300 -0.370 0.000 1.148 45 P CA 1.123 63.952 63.100 -0.452 0.000 0.822 45 P CB 0.102 31.790 31.700 -0.020 0.000 0.784 46 E N -0.689 119.334 120.200 -0.296 0.000 2.077 46 E HA -0.100 4.249 4.350 -0.000 0.000 0.193 46 E C 2.291 178.752 176.600 -0.232 0.000 0.989 46 E CA 1.565 57.850 56.400 -0.192 0.000 0.800 46 E CB -1.443 28.172 29.700 -0.140 0.000 0.746 46 E HN 0.208 nan 8.360 nan 0.000 0.452 47 G N -0.010 108.568 108.800 -0.370 0.000 2.421 47 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 47 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 47 G C 1.033 175.776 174.900 -0.261 0.000 1.171 47 G CA 0.996 45.901 45.100 -0.325 0.000 0.775 47 G HN 0.207 nan 8.290 nan 0.000 0.543 48 Y N 1.509 121.614 120.300 -0.325 0.000 2.181 48 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 48 Y C 2.594 178.368 175.900 -0.211 0.000 1.146 48 Y CA 0.530 58.375 58.100 -0.426 0.000 1.164 48 Y CB -0.801 37.007 38.460 -1.086 0.000 0.982 48 Y HN 0.144 nan 8.280 nan 0.000 0.515 49 D N -0.179 120.213 120.400 -0.013 0.000 2.182 49 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 49 D C 2.167 178.490 176.300 0.037 0.000 0.986 49 D CA 1.413 55.456 54.000 0.072 0.000 0.847 49 D CB -0.394 40.437 40.800 0.051 0.000 0.942 49 D HN 0.350 nan 8.370 nan 0.000 0.467 50 A N 0.089 122.906 122.820 -0.004 0.000 2.119 50 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 50 A C 2.054 179.647 177.584 0.015 0.000 1.152 50 A CA 1.236 53.272 52.037 -0.001 0.000 0.708 50 A CB 0.010 18.995 19.000 -0.025 0.000 0.805 50 A HN 0.243 nan 8.150 nan 0.000 0.460 51 V N -4.446 115.482 119.914 0.023 0.000 3.502 51 V HA 0.255 4.375 4.120 -0.000 0.000 0.288 51 V C 1.700 177.827 176.094 0.054 0.000 1.461 51 V CA 0.460 62.776 62.300 0.027 0.000 1.029 51 V CB -0.311 31.508 31.823 -0.007 0.000 0.843 51 V HN 0.162 nan 8.190 nan 0.000 0.438 52 I N 2.148 122.773 120.570 0.092 0.000 2.394 52 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 52 I C 2.237 178.442 176.117 0.147 0.000 1.136 52 I CA 1.824 63.213 61.300 0.149 0.000 1.425 52 I CB -0.189 37.964 38.000 0.255 0.000 1.079 52 I HN 0.424 nan 8.210 nan 0.000 0.425 53 E N -0.608 119.663 120.200 0.118 0.000 2.418 53 E HA -0.098 4.251 4.350 -0.000 0.000 0.197 53 E C 1.946 178.605 176.600 0.098 0.000 1.026 53 E CA 0.925 57.389 56.400 0.106 0.000 0.862 53 E CB -0.129 29.619 29.700 0.081 0.000 0.799 53 E HN 0.598 nan 8.360 nan 0.000 0.518 54 S N -0.518 115.246 115.700 0.108 0.000 2.575 54 S HA 0.036 4.506 4.470 -0.000 0.000 0.215 54 S C 1.897 176.615 174.600 0.198 0.000 0.966 54 S CA -0.192 58.101 58.200 0.155 0.000 0.911 54 S CB 0.200 63.517 63.200 0.195 0.000 0.780 54 S HN 0.007 nan 8.310 nan 0.000 0.514 55 V N 1.783 121.768 119.914 0.118 0.000 2.287 55 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 55 V C 2.607 178.759 176.094 0.097 0.000 1.053 55 V CA 1.917 64.270 62.300 0.089 0.000 1.027 55 V CB -0.839 31.009 31.823 0.042 0.000 0.646 55 V HN 0.497 nan 8.190 nan 0.000 0.447 56 V N 0.190 120.145 119.914 0.070 0.000 2.332 56 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 56 V C 2.291 178.412 176.094 0.044 0.000 1.055 56 V CA 2.310 64.636 62.300 0.044 0.000 1.038 56 V CB -0.725 31.116 31.823 0.030 0.000 0.651 56 V HN 0.581 nan 8.190 nan 0.000 0.450 57 D N -1.329 119.102 120.400 0.053 0.000 2.144 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 57 D C 2.113 178.378 176.300 -0.059 0.000 0.984 57 D CA 1.271 55.266 54.000 -0.009 0.000 0.834 57 D CB -0.309 40.474 40.800 -0.028 0.000 0.955 57 D HN 0.547 nan 8.370 nan 0.000 0.465 58 H N 0.241 119.312 119.070 0.002 0.000 2.395 58 H HA 0.065 4.621 4.556 -0.001 0.000 0.299 58 H C 2.064 177.389 175.328 -0.004 0.000 1.070 58 H CA 1.076 57.124 56.048 0.000 0.000 1.356 58 H CB 0.155 29.917 29.762 0.001 0.000 1.401 58 H HN 0.075 nan 8.280 nan 0.000 0.524 59 A N 1.603 124.480 122.820 0.095 0.000 1.883 59 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 59 A C 2.475 180.067 177.584 0.013 0.000 1.186 59 A CA 1.445 53.506 52.037 0.040 0.000 0.624 59 A CB -0.451 18.561 19.000 0.021 0.000 0.822 59 A HN 0.318 nan 8.150 nan 0.000 0.444 60 R N -0.914 119.586 120.500 -0.000 0.000 2.096 60 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 60 R C 2.467 178.751 176.300 -0.027 0.000 1.127 60 R CA 1.371 57.461 56.100 -0.016 0.000 0.968 60 R CB -0.301 29.986 30.300 -0.023 0.000 0.861 60 R HN 0.513 nan 8.270 nan 0.000 0.440 61 R N 0.507 120.979 120.500 -0.047 0.000 2.081 61 R HA -0.109 4.230 4.340 -0.000 0.000 0.235 61 R C 2.342 178.632 176.300 -0.017 0.000 1.131 61 R CA 1.238 57.304 56.100 -0.056 0.000 0.960 61 R CB -0.362 29.869 30.300 -0.114 0.000 0.856 61 R HN 0.207 nan 8.270 nan 0.000 0.436 62 L N 0.463 121.689 121.223 0.005 0.000 2.056 62 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 62 L C 2.854 179.726 176.870 0.003 0.000 1.078 62 L CA 1.238 56.087 54.840 0.016 0.000 0.749 62 L CB -0.467 41.610 42.059 0.030 0.000 0.901 62 L HN 0.277 nan 8.230 nan 0.000 0.433 63 Q N 0.705 120.503 119.800 -0.003 0.000 2.112 63 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 63 Q C 2.033 178.027 176.000 -0.011 0.000 0.987 63 Q CA 1.776 57.573 55.803 -0.009 0.000 0.858 63 Q CB 0.057 28.788 28.738 -0.011 0.000 0.905 63 Q HN 0.414 nan 8.270 nan 0.000 0.420 64 K N -0.214 120.178 120.400 -0.013 0.000 2.362 64 K HA -0.113 4.207 4.320 -0.000 0.000 0.200 64 K C 1.721 178.315 176.600 -0.010 0.000 1.046 64 K CA 0.941 57.220 56.287 -0.013 0.000 0.952 64 K CB 0.141 32.631 32.500 -0.018 0.000 0.753 64 K HN 0.363 nan 8.250 nan 0.000 0.466 65 Q N -0.692 119.105 119.800 -0.006 0.000 2.360 65 Q HA 0.074 4.414 4.340 -0.000 0.000 0.202 65 Q C 0.554 176.552 176.000 -0.003 0.000 0.915 65 Q CA 0.385 56.187 55.803 -0.002 0.000 0.943 65 Q CB 0.978 29.720 28.738 0.006 0.000 1.064 65 Q HN 0.471 nan 8.270 nan 0.000 0.511 66 G N 0.483 109.278 108.800 -0.008 0.000 2.148 66 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.203 66 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.203 66 G C 0.159 175.048 174.900 -0.019 0.000 0.993 66 G CA -0.198 44.894 45.100 -0.014 0.000 0.661 66 G HN 0.461 nan 8.290 nan 0.000 0.518 67 A N -0.024 122.788 122.820 -0.014 0.000 2.462 67 A HA 0.777 5.097 4.320 -0.000 0.000 0.243 67 A C 1.491 179.059 177.584 -0.028 0.000 1.076 67 A CA 1.096 53.121 52.037 -0.020 0.000 0.773 67 A CB 0.760 19.756 19.000 -0.007 0.000 1.010 67 A HN 1.742 nan 8.150 nan 0.000 0.493 68 A N 1.756 124.552 122.820 -0.040 0.000 2.115 68 A HA 0.458 4.778 4.320 -0.000 0.000 0.211 68 A C 0.800 178.359 177.584 -0.042 0.000 1.169 68 A CA 1.200 53.212 52.037 -0.043 0.000 0.787 68 A CB -0.372 18.596 19.000 -0.054 0.000 0.858 68 A HN 2.026 nan 8.150 nan 0.000 0.474 69 V N -3.641 116.248 119.914 -0.042 0.000 3.114 69 V HA 0.801 4.921 4.120 -0.000 0.000 0.308 69 V C -1.224 174.854 176.094 -0.027 0.000 1.168 69 V CA -0.893 61.384 62.300 -0.039 0.000 1.015 69 V CB 1.736 33.529 31.823 -0.050 0.000 1.050 69 V HN 0.003 nan 8.190 nan 0.000 0.433 70 V N 1.995 121.894 119.914 -0.026 0.000 2.531 70 V HA 0.726 4.845 4.120 -0.000 0.000 0.301 70 V C -0.065 176.011 176.094 -0.031 0.000 1.034 70 V CA -0.081 62.208 62.300 -0.019 0.000 0.865 70 V CB 1.742 33.558 31.823 -0.012 0.000 0.995 70 V HN 1.163 nan 8.190 nan 0.000 0.424 71 S N 4.185 119.863 115.700 -0.037 0.000 2.454 71 S HA 0.614 5.084 4.470 -0.000 0.000 0.306 71 S C -0.788 173.777 174.600 -0.057 0.000 1.100 71 S CA -0.577 57.591 58.200 -0.054 0.000 1.087 71 S CB 1.223 64.375 63.200 -0.080 0.000 1.019 71 S HN 0.672 nan 8.310 nan 0.000 0.480 72 L N 6.437 127.626 121.223 -0.057 0.000 2.433 72 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 72 L C 0.118 176.944 176.870 -0.073 0.000 1.120 72 L CA 0.402 55.203 54.840 -0.064 0.000 0.879 72 L CB 0.120 42.138 42.059 -0.068 0.000 1.232 72 L HN 0.696 nan 8.230 nan 0.000 0.454 73 M N 5.219 124.770 119.600 -0.081 0.000 3.709 73 M HA 0.357 4.837 4.480 -0.000 0.000 0.202 73 M C 0.455 176.718 176.300 -0.063 0.000 1.360 73 M CA 0.052 55.303 55.300 -0.082 0.000 1.600 73 M CB -0.701 31.828 32.600 -0.118 0.000 1.061 73 M HN 0.687 nan 8.290 nan 0.000 0.575 74 G N -0.060 108.694 108.800 -0.076 0.000 2.733 74 G HA2 0.437 4.396 3.960 -0.000 0.000 0.289 74 G HA3 0.437 4.396 3.960 -0.000 0.000 0.289 74 G C 0.465 175.281 174.900 -0.140 0.000 1.473 74 G CA -0.422 44.618 45.100 -0.099 0.000 1.123 74 G HN 0.370 nan 8.290 nan 0.000 0.544 75 T N 1.341 115.848 114.554 -0.078 0.000 2.668 75 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 75 T C 2.882 177.258 174.700 -0.540 0.000 1.045 75 T CA 1.973 64.052 62.100 -0.036 0.000 1.152 75 T CB -0.295 68.746 68.868 0.289 0.000 0.864 75 T HN 0.715 nan 8.240 nan 0.000 0.419 76 S N 2.153 117.321 115.700 -0.887 0.000 2.402 76 S HA 0.044 4.514 4.470 -0.000 0.000 0.229 76 S C 2.129 175.806 174.600 -1.540 0.000 1.021 76 S CA 0.591 57.662 58.200 -1.882 0.000 0.974 76 S CB -0.956 61.427 63.200 -1.362 0.000 0.800 76 S HN 0.356 nan 8.310 nan 0.000 0.484 77 L N 2.129 122.690 121.223 -1.103 0.000 2.127 77 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 77 L C 2.855 179.581 176.870 -0.240 0.000 1.089 77 L CA 1.506 55.902 54.840 -0.741 0.000 0.757 77 L CB -0.556 41.268 42.059 -0.392 0.000 0.899 77 L HN 0.608 nan 8.230 nan 0.000 0.434 78 S N -1.035 114.480 115.700 -0.309 0.000 2.503 78 S HA -0.031 4.439 4.470 -0.000 0.000 0.215 78 S C 1.414 175.926 174.600 -0.147 0.000 1.003 78 S CA -0.049 58.064 58.200 -0.144 0.000 0.910 78 S CB -0.194 62.918 63.200 -0.145 0.000 0.790 78 S HN 0.492 nan 8.310 nan 0.000 0.514 79 F N 1.367 121.155 119.950 -0.271 0.000 2.720 79 F HA 0.385 4.912 4.527 -0.001 0.000 0.301 79 F C 1.700 177.432 175.800 -0.113 0.000 1.103 79 F CA -1.365 56.372 58.000 -0.439 0.000 1.291 79 F CB -0.994 37.505 39.000 -0.835 0.000 1.086 79 F HN 0.234 nan 8.300 nan 0.000 0.592 80 Y N 0.850 121.013 120.300 -0.228 0.000 2.497 80 Y HA 0.195 4.744 4.550 -0.000 0.000 0.292 80 Y C 1.674 177.601 175.900 0.044 0.000 1.137 80 Y CA 0.892 58.964 58.100 -0.047 0.000 1.285 80 Y CB -0.582 37.785 38.460 -0.156 0.000 0.991 80 Y HN 0.024 nan 8.280 nan 0.000 0.556 81 R N 0.983 121.259 120.500 -0.373 0.000 2.397 81 R HA 0.352 4.692 4.340 -0.000 0.000 0.241 81 R C 0.386 176.663 176.300 -0.038 0.000 0.914 81 R CA 0.368 56.235 56.100 -0.389 0.000 1.071 81 R CB 0.724 30.527 30.300 -0.829 0.000 1.116 81 R HN 0.580 nan 8.270 nan 0.000 0.524 82 G N -0.307 108.573 108.800 0.133 0.000 2.592 82 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.684 82 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.684 82 G C 0.352 175.475 174.900 0.371 0.000 1.291 82 G CA -0.477 44.776 45.100 0.255 0.000 0.891 82 G HN 0.108 nan 8.290 nan 0.000 0.544 83 A N -0.516 122.539 122.820 0.392 0.000 1.930 83 A HA 0.399 4.719 4.320 -0.000 0.000 0.217 83 A C 2.908 180.630 177.584 0.231 0.000 1.175 83 A CA 3.162 55.432 52.037 0.388 0.000 0.627 83 A CB -0.859 18.224 19.000 0.138 0.000 0.815 83 A HN 2.446 nan 8.150 nan 0.000 0.443 84 A N -1.234 121.684 122.820 0.163 0.000 1.933 84 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 84 A C 2.001 179.663 177.584 0.130 0.000 1.175 84 A CA 1.533 53.640 52.037 0.117 0.000 0.628 84 A CB -0.657 18.399 19.000 0.094 0.000 0.814 84 A HN 0.655 nan 8.150 nan 0.000 0.444 85 F N 1.420 121.383 119.950 0.022 0.000 2.186 85 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 85 F C 1.929 177.728 175.800 -0.003 0.000 1.090 85 F CA 1.671 59.660 58.000 -0.018 0.000 1.307 85 F CB -0.366 38.582 39.000 -0.087 0.000 1.019 85 F HN 0.350 nan 8.300 nan 0.000 0.489 86 N N 0.756 119.446 118.700 -0.017 0.000 2.069 86 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 86 N C 1.881 177.315 175.510 -0.127 0.000 1.031 86 N CA 1.891 54.880 53.050 -0.101 0.000 0.852 86 N CB -0.549 37.994 38.487 0.094 0.000 1.018 86 N HN 0.326 nan 8.380 nan 0.000 0.423 87 A N 0.157 122.955 122.820 -0.035 0.000 1.902 87 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 87 A C 2.352 179.875 177.584 -0.102 0.000 1.181 87 A CA 1.927 53.941 52.037 -0.039 0.000 0.623 87 A CB -1.258 17.747 19.000 0.008 0.000 0.818 87 A HN 0.456 nan 8.150 nan 0.000 0.443 88 A N -0.785 121.952 122.820 -0.139 0.000 1.930 88 A HA 0.024 4.343 4.320 -0.000 0.000 0.217 88 A C 2.094 179.538 177.584 -0.234 0.000 1.175 88 A CA 1.647 53.600 52.037 -0.141 0.000 0.627 88 A CB -0.521 18.434 19.000 -0.075 0.000 0.815 88 A HN 0.592 nan 8.150 nan 0.000 0.443 89 L N -0.149 120.797 121.223 -0.462 0.000 2.093 89 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 89 L C 2.432 179.164 176.870 -0.230 0.000 1.085 89 L CA 2.683 57.254 54.840 -0.449 0.000 0.755 89 L CB -1.116 40.496 42.059 -0.745 0.000 0.904 89 L HN 0.372 nan 8.230 nan 0.000 0.435 90 T N -1.138 113.302 114.554 -0.191 0.000 2.684 90 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 90 T C 1.996 176.648 174.700 -0.081 0.000 1.036 90 T CA 1.732 63.767 62.100 -0.109 0.000 1.148 90 T CB -0.484 68.337 68.868 -0.078 0.000 0.863 90 T HN 0.190 nan 8.240 nan 0.000 0.436 91 V N 1.728 121.595 119.914 -0.078 0.000 2.332 91 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 91 V C 2.893 178.958 176.094 -0.049 0.000 1.055 91 V CA 1.757 64.025 62.300 -0.053 0.000 1.038 91 V CB -1.231 30.565 31.823 -0.044 0.000 0.651 91 V HN 0.555 nan 8.190 nan 0.000 0.450 92 A N -0.642 122.141 122.820 -0.061 0.000 1.908 92 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 92 A C 2.217 179.781 177.584 -0.034 0.000 1.181 92 A CA 2.360 54.372 52.037 -0.042 0.000 0.627 92 A CB -0.484 18.490 19.000 -0.044 0.000 0.818 92 A HN 0.527 nan 8.150 nan 0.000 0.445 93 M N -1.558 118.015 119.600 -0.045 0.000 2.132 93 M HA -0.115 4.364 4.480 -0.000 0.000 0.263 93 M C 2.394 178.678 176.300 -0.027 0.000 1.065 93 M CA 1.824 57.105 55.300 -0.032 0.000 1.122 93 M CB -0.289 32.287 32.600 -0.040 0.000 1.365 93 M HN 0.435 nan 8.290 nan 0.000 0.411 94 R N 0.693 121.174 120.500 -0.032 0.000 2.081 94 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 94 R C 1.840 178.127 176.300 -0.021 0.000 1.131 94 R CA 1.673 57.757 56.100 -0.027 0.000 0.960 94 R CB -0.065 30.217 30.300 -0.029 0.000 0.856 94 R HN 0.438 nan 8.270 nan 0.000 0.436 95 E N -0.515 119.673 120.200 -0.021 0.000 2.150 95 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 95 E C 1.787 178.380 176.600 -0.013 0.000 0.985 95 E CA 0.979 57.370 56.400 -0.015 0.000 0.814 95 E CB 0.018 29.709 29.700 -0.014 0.000 0.752 95 E HN 0.432 nan 8.360 nan 0.000 0.466 96 A N 0.834 123.647 122.820 -0.012 0.000 2.014 96 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 96 A C 2.285 179.863 177.584 -0.011 0.000 1.163 96 A CA 1.769 53.800 52.037 -0.009 0.000 0.652 96 A CB -0.305 18.692 19.000 -0.006 0.000 0.808 96 A HN 0.354 nan 8.150 nan 0.000 0.449 97 T N -6.127 108.419 114.554 -0.013 0.000 2.955 97 T HA 0.407 4.757 4.350 -0.000 0.000 0.251 97 T C 1.472 176.163 174.700 -0.015 0.000 1.002 97 T CA 1.140 63.232 62.100 -0.013 0.000 0.970 97 T CB 0.112 68.972 68.868 -0.014 0.000 1.091 97 T HN 1.625 nan 8.240 nan 0.000 0.495 98 G N 1.737 110.528 108.800 -0.016 0.000 2.166 98 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 98 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 98 G C -0.080 174.808 174.900 -0.020 0.000 0.986 98 G CA 0.646 45.736 45.100 -0.017 0.000 0.683 98 G HN 0.670 nan 8.290 nan 0.000 0.527 99 L N 0.037 121.247 121.223 -0.021 0.000 2.334 99 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 99 L C -1.993 174.860 176.870 -0.028 0.000 1.020 99 L CA -2.617 52.208 54.840 -0.025 0.000 0.812 99 L CB 1.489 43.533 42.059 -0.024 0.000 1.264 99 L HN -0.184 nan 8.230 nan 0.000 0.439 100 P HA 0.065 nan 4.420 nan 0.000 0.267 100 P C -1.099 176.179 177.300 -0.037 0.000 1.205 100 P CA -0.148 62.930 63.100 -0.037 0.000 0.765 100 P CB 0.437 32.112 31.700 -0.043 0.000 0.828 101 C N 2.062 121.340 119.300 -0.037 0.000 2.889 101 C HA 0.851 5.311 4.460 -0.000 0.000 0.307 101 C C 0.311 175.277 174.990 -0.040 0.000 1.251 101 C CA -0.018 58.977 59.018 -0.038 0.000 1.593 101 C CB 2.200 29.917 27.740 -0.038 0.000 2.104 101 C HN 0.584 nan 8.230 nan 0.000 0.476 102 T N 0.030 114.559 114.554 -0.041 0.000 2.731 102 T HA 0.820 5.170 4.350 -0.000 0.000 0.300 102 T C -0.973 173.705 174.700 -0.037 0.000 1.283 102 T CA -0.012 62.068 62.100 -0.034 0.000 1.005 102 T CB 1.737 70.586 68.868 -0.032 0.000 1.420 102 T HN 1.011 nan 8.240 nan 0.000 0.503 103 T N -0.598 113.943 114.554 -0.022 0.000 2.883 103 T HA 0.461 4.811 4.350 -0.000 0.000 0.296 103 T C 1.196 175.898 174.700 0.005 0.000 1.117 103 T CA -0.664 61.419 62.100 -0.028 0.000 1.006 103 T CB 1.451 70.292 68.868 -0.045 0.000 1.191 103 T HN 0.686 nan 8.240 nan 0.000 0.508 104 M N 1.021 120.619 119.600 -0.004 0.000 2.296 104 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 104 M C 1.878 178.230 176.300 0.087 0.000 1.064 104 M CA 1.420 56.744 55.300 0.039 0.000 1.109 104 M CB -0.410 32.202 32.600 0.020 0.000 1.396 104 M HN 0.728 nan 8.290 nan 0.000 0.430 105 S N -0.022 115.710 115.700 0.054 0.000 2.368 105 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 105 S C 1.711 176.440 174.600 0.216 0.000 1.029 105 S CA 1.906 60.156 58.200 0.083 0.000 0.988 105 S CB -0.388 62.705 63.200 -0.180 0.000 0.838 105 S HN 0.566 nan 8.310 nan 0.000 0.462 106 T N 2.249 116.903 114.554 0.166 0.000 2.788 106 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 106 T C 2.089 176.897 174.700 0.181 0.000 1.044 106 T CA 1.161 63.369 62.100 0.179 0.000 1.139 106 T CB -0.432 68.499 68.868 0.105 0.000 0.867 106 T HN 0.446 nan 8.240 nan 0.000 0.454 107 A N 1.493 124.414 122.820 0.167 0.000 1.877 107 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 107 A C 2.660 180.402 177.584 0.264 0.000 1.186 107 A CA 1.924 54.099 52.037 0.230 0.000 0.620 107 A CB -1.036 18.084 19.000 0.200 0.000 0.822 107 A HN 0.495 nan 8.150 nan 0.000 0.443 108 V N -2.209 117.829 119.914 0.207 0.000 2.453 108 V HA -0.135 3.984 4.120 -0.000 0.000 0.247 108 V C 2.275 178.466 176.094 0.161 0.000 1.048 108 V CA 1.844 64.244 62.300 0.167 0.000 1.049 108 V CB -0.988 30.933 31.823 0.163 0.000 0.672 108 V HN 0.329 nan 8.190 nan 0.000 0.457 109 L N 1.934 123.283 121.223 0.209 0.000 2.017 109 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 109 L C 2.386 179.339 176.870 0.139 0.000 1.073 109 L CA 2.275 57.213 54.840 0.162 0.000 0.745 109 L CB -1.184 40.985 42.059 0.183 0.000 0.894 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 N N 0.017 118.837 118.700 0.201 0.000 2.166 110 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 110 N C 1.765 177.449 175.510 0.289 0.000 1.019 110 N CA 1.376 54.585 53.050 0.265 0.000 0.856 110 N CB -0.802 37.883 38.487 0.329 0.000 0.993 110 N HN 0.540 nan 8.380 nan 0.000 0.426 111 G N 1.045 109.949 108.800 0.173 0.000 2.402 111 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 111 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 111 G C 1.687 176.491 174.900 -0.161 0.000 1.162 111 G CA 0.274 45.215 45.100 -0.265 0.000 0.777 111 G HN 0.212 nan 8.290 nan 0.000 0.539 112 L N -0.215 120.980 121.223 -0.048 0.000 2.017 112 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 112 L C 3.185 180.046 176.870 -0.016 0.000 1.073 112 L CA 1.221 56.042 54.840 -0.032 0.000 0.745 112 L CB -0.345 41.716 42.059 0.003 0.000 0.894 112 L HN 0.136 nan 8.230 nan 0.000 0.432 113 R N -0.180 120.331 120.500 0.018 0.000 2.081 113 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 113 R C 2.415 178.734 176.300 0.031 0.000 1.131 113 R CA 1.347 57.464 56.100 0.029 0.000 0.960 113 R CB -0.543 29.787 30.300 0.050 0.000 0.856 113 R HN 0.366 nan 8.270 nan 0.000 0.436 114 A N 0.804 123.652 122.820 0.046 0.000 1.972 114 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 114 A C 1.943 179.521 177.584 -0.010 0.000 1.169 114 A CA 1.134 53.204 52.037 0.055 0.000 0.635 114 A CB -0.294 18.775 19.000 0.114 0.000 0.810 114 A HN 0.210 nan 8.150 nan 0.000 0.446 115 L N -1.230 119.957 121.223 -0.059 0.000 2.592 115 L HA 0.211 4.550 4.340 -0.000 0.000 0.227 115 L C 1.574 178.424 176.870 -0.033 0.000 1.127 115 L CA 0.473 55.273 54.840 -0.067 0.000 0.884 115 L CB -0.050 41.942 42.059 -0.113 0.000 1.065 115 L HN 0.564 nan 8.230 nan 0.000 0.457 116 G N 0.337 109.128 108.800 -0.015 0.000 2.160 116 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 116 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 116 G C 0.190 175.087 174.900 -0.005 0.000 1.008 116 G CA 0.114 45.211 45.100 -0.005 0.000 0.724 116 G HN 0.120 nan 8.290 nan 0.000 0.514 117 V N 0.803 120.711 119.914 -0.010 0.000 2.427 117 V HA 0.401 4.520 4.120 -0.000 0.000 0.268 117 V C 1.468 177.562 176.094 -0.000 0.000 1.046 117 V CA 0.689 62.987 62.300 -0.003 0.000 0.970 117 V CB 1.261 33.079 31.823 -0.008 0.000 1.001 117 V HN 0.472 nan 8.190 nan 0.000 0.476 118 R N 3.939 124.441 120.500 0.004 0.000 2.140 118 R HA 0.260 4.600 4.340 -0.000 0.000 0.200 118 R C 0.692 176.992 176.300 -0.000 0.000 1.069 118 R CA -0.114 55.984 56.100 -0.002 0.000 1.088 118 R CB 0.445 30.743 30.300 -0.004 0.000 1.012 118 R HN 0.546 nan 8.270 nan 0.000 0.500 119 R N 1.352 121.857 120.500 0.009 0.000 2.210 119 R HA 0.212 4.551 4.340 -0.000 0.000 0.338 119 R C -1.046 175.271 176.300 0.028 0.000 1.062 119 R CA -0.113 55.994 56.100 0.011 0.000 0.902 119 R CB 1.855 32.161 30.300 0.009 0.000 1.050 119 R HN -0.054 nan 8.270 nan 0.000 0.461 120 V N 2.996 122.924 119.914 0.024 0.000 2.444 120 V HA 0.585 4.704 4.120 -0.000 0.000 0.294 120 V C -0.423 175.696 176.094 0.042 0.000 1.022 120 V CA -0.602 61.721 62.300 0.038 0.000 0.850 120 V CB 1.567 33.404 31.823 0.024 0.000 0.992 120 V HN 0.881 nan 8.190 nan 0.000 0.426 121 A N 7.564 130.427 122.820 0.073 0.000 2.401 121 A HA 0.718 5.038 4.320 -0.000 0.000 0.259 121 A C -0.432 177.188 177.584 0.060 0.000 1.103 121 A CA -0.369 51.710 52.037 0.070 0.000 0.789 121 A CB 0.246 19.322 19.000 0.127 0.000 1.035 121 A HN 0.911 nan 8.150 nan 0.000 0.491 122 L N 1.857 123.108 121.223 0.046 0.000 2.295 122 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 122 L C 0.350 177.244 176.870 0.040 0.000 1.035 122 L CA -0.377 54.489 54.840 0.043 0.000 0.806 122 L CB 1.673 43.758 42.059 0.043 0.000 1.214 122 L HN 0.749 nan 8.230 nan 0.000 0.426 123 A N 2.247 125.084 122.820 0.028 0.000 2.363 123 A HA 0.712 5.032 4.320 -0.000 0.000 0.296 123 A C -0.187 177.377 177.584 -0.033 0.000 1.237 123 A CA -0.415 51.627 52.037 0.009 0.000 0.773 123 A CB 1.215 20.224 19.000 0.014 0.000 1.153 123 A HN 0.705 nan 8.150 nan 0.000 0.473 124 T N -1.556 112.960 114.554 -0.064 0.000 2.901 124 T HA 0.671 5.020 4.350 -0.000 0.000 0.293 124 T C 0.645 175.192 174.700 -0.256 0.000 1.084 124 T CA 0.108 62.080 62.100 -0.214 0.000 1.008 124 T CB 1.736 70.484 68.868 -0.200 0.000 1.170 124 T HN 1.244 nan 8.240 nan 0.000 0.509 125 A N 0.240 122.765 122.820 -0.491 0.000 2.251 125 A HA 0.395 4.715 4.320 -0.000 0.000 0.209 125 A C -0.081 177.427 177.584 -0.127 0.000 1.187 125 A CA 0.072 51.937 52.037 -0.286 0.000 0.823 125 A CB -0.746 18.102 19.000 -0.253 0.000 0.846 125 A HN 0.721 nan 8.150 nan 0.000 0.486 126 Y N -0.117 120.233 120.300 0.083 0.000 2.458 126 Y HA 0.562 5.111 4.550 -0.001 0.000 0.322 126 Y C 0.782 176.724 175.900 0.071 0.000 1.259 126 Y CA -2.084 56.071 58.100 0.090 0.000 1.302 126 Y CB 0.241 38.788 38.460 0.145 0.000 1.314 126 Y HN 0.243 nan 8.280 nan 0.000 0.509 127 I N -1.352 119.370 120.570 0.254 0.000 2.945 127 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 127 I C 0.429 176.637 176.117 0.153 0.000 1.093 127 I CA -0.490 60.898 61.300 0.148 0.000 1.336 127 I CB 0.743 38.795 38.000 0.087 0.000 1.435 127 I HN 0.475 nan 8.210 nan 0.000 0.593 128 D N 1.576 122.039 120.400 0.106 0.000 2.219 128 D HA -0.179 4.460 4.640 -0.000 0.000 0.205 128 D C 1.467 177.827 176.300 0.100 0.000 0.970 128 D CA 1.492 55.553 54.000 0.101 0.000 0.851 128 D CB -0.197 40.646 40.800 0.072 0.000 0.943 128 D HN 0.787 nan 8.370 nan 0.000 0.488 129 D N 0.278 120.729 120.400 0.085 0.000 2.117 129 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 129 D C 1.997 178.369 176.300 0.120 0.000 0.987 129 D CA 0.653 54.703 54.000 0.083 0.000 0.829 129 D CB 0.047 40.883 40.800 0.059 0.000 0.961 129 D HN -0.014 nan 8.370 nan 0.000 0.460 130 V N 0.851 120.842 119.914 0.129 0.000 2.453 130 V HA -0.166 3.953 4.120 -0.000 0.000 0.247 130 V C 2.164 178.392 176.094 0.223 0.000 1.048 130 V CA 1.557 63.952 62.300 0.159 0.000 1.049 130 V CB -0.630 31.196 31.823 0.006 0.000 0.672 130 V HN 0.256 nan 8.190 nan 0.000 0.457 131 N N 0.359 119.191 118.700 0.221 0.000 2.166 131 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 131 N C 1.815 177.389 175.510 0.108 0.000 1.019 131 N CA 1.386 54.554 53.050 0.197 0.000 0.856 131 N CB -0.209 38.387 38.487 0.181 0.000 0.993 131 N HN 0.611 nan 8.380 nan 0.000 0.426 132 E N 0.717 120.980 120.200 0.105 0.000 2.077 132 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 132 E C 2.059 178.710 176.600 0.084 0.000 0.989 132 E CA 0.776 57.224 56.400 0.079 0.000 0.800 132 E CB -0.023 29.723 29.700 0.076 0.000 0.746 132 E HN 0.321 nan 8.360 nan 0.000 0.452 133 R N 0.333 120.915 120.500 0.137 0.000 2.096 133 R HA -0.138 4.201 4.340 -0.000 0.000 0.235 133 R C 2.446 178.787 176.300 0.069 0.000 1.127 133 R CA 0.838 57.052 56.100 0.190 0.000 0.968 133 R CB -0.338 30.165 30.300 0.338 0.000 0.861 133 R HN 0.119 nan 8.270 nan 0.000 0.440 134 L N 0.812 121.930 121.223 -0.176 0.000 2.017 134 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 134 L C 2.235 178.992 176.870 -0.188 0.000 1.073 134 L CA 2.076 56.512 54.840 -0.673 0.000 0.745 134 L CB -0.805 40.840 42.059 -0.689 0.000 0.894 134 L HN 0.128 nan 8.230 nan 0.000 0.432 135 A N -0.394 122.386 122.820 -0.066 0.000 1.940 135 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 135 A C 2.452 180.039 177.584 0.006 0.000 1.176 135 A CA 1.996 54.023 52.037 -0.015 0.000 0.631 135 A CB -1.224 17.779 19.000 0.005 0.000 0.814 135 A HN 0.626 nan 8.150 nan 0.000 0.446 136 A N -1.074 121.767 122.820 0.036 0.000 1.902 136 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 136 A C 2.047 179.674 177.584 0.071 0.000 1.181 136 A CA 1.593 53.661 52.037 0.053 0.000 0.623 136 A CB -0.723 18.323 19.000 0.076 0.000 0.818 136 A HN 0.773 nan 8.150 nan 0.000 0.443 137 F N 0.820 120.748 119.950 -0.038 0.000 2.102 137 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 137 F C 1.852 177.632 175.800 -0.033 0.000 1.105 137 F CA 1.846 59.835 58.000 -0.019 0.000 1.239 137 F CB -0.387 38.599 39.000 -0.024 0.000 0.991 137 F HN 0.139 nan 8.300 nan 0.000 0.474 138 L N 0.214 121.346 121.223 -0.152 0.000 2.046 138 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 138 L C 2.842 179.591 176.870 -0.202 0.000 1.077 138 L CA 1.232 55.929 54.840 -0.238 0.000 0.747 138 L CB -1.330 40.690 42.059 -0.065 0.000 0.896 138 L HN 0.296 nan 8.230 nan 0.000 0.432 139 A N -0.257 122.493 122.820 -0.117 0.000 1.930 139 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 139 A C 2.172 179.693 177.584 -0.106 0.000 1.175 139 A CA 1.462 53.448 52.037 -0.085 0.000 0.627 139 A CB -0.418 18.555 19.000 -0.044 0.000 0.815 139 A HN 0.435 nan 8.150 nan 0.000 0.443 140 E N -0.251 119.872 120.200 -0.129 0.000 2.160 140 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 140 E C 0.811 177.311 176.600 -0.166 0.000 0.991 140 E CA 1.020 57.347 56.400 -0.122 0.000 0.810 140 E CB -0.008 29.633 29.700 -0.099 0.000 0.742 140 E HN 0.537 nan 8.360 nan 0.000 0.466 141 E N -0.188 119.851 120.200 -0.268 0.000 2.419 141 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 141 E C -0.078 176.428 176.600 -0.157 0.000 1.040 141 E CA -0.071 56.176 56.400 -0.255 0.000 0.900 141 E CB 0.868 30.304 29.700 -0.440 0.000 1.054 141 E HN 0.015 nan 8.360 nan 0.000 0.462 142 S N -0.366 115.263 115.700 -0.118 0.000 3.315 142 S HA -0.161 4.308 4.470 -0.000 0.000 0.283 142 S C 0.379 174.941 174.600 -0.064 0.000 1.279 142 S CA 0.426 58.582 58.200 -0.074 0.000 0.984 142 S CB -1.715 61.451 63.200 -0.056 0.000 1.184 142 S HN 0.278 nan 8.310 nan 0.000 0.653 143 L N 0.654 121.829 121.223 -0.080 0.000 2.358 143 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 143 L C 0.244 177.088 176.870 -0.044 0.000 1.032 143 L CA -1.003 53.804 54.840 -0.055 0.000 0.805 143 L CB 1.311 43.336 42.059 -0.055 0.000 1.253 143 L HN 0.033 nan 8.230 nan 0.000 0.452 144 V N 1.763 121.661 119.914 -0.027 0.000 2.325 144 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 144 V C -2.332 173.754 176.094 -0.012 0.000 1.016 144 V CA -1.599 60.689 62.300 -0.020 0.000 0.818 144 V CB 1.265 33.078 31.823 -0.016 0.000 1.019 144 V HN 0.554 nan 8.190 nan 0.000 0.434 145 P HA 0.209 nan 4.420 nan 0.000 0.271 145 P C 0.888 178.186 177.300 -0.003 0.000 1.216 145 P CA 0.033 63.132 63.100 -0.003 0.000 0.771 145 P CB 0.778 32.477 31.700 -0.002 0.000 0.864 146 T N -0.323 114.230 114.554 -0.002 0.000 3.040 146 T HA 0.499 4.849 4.350 -0.000 0.000 0.250 146 T C 0.674 175.365 174.700 -0.015 0.000 1.058 146 T CA 0.174 62.266 62.100 -0.013 0.000 0.988 146 T CB -0.196 68.658 68.868 -0.024 0.000 0.993 146 T HN 0.599 nan 8.240 nan 0.000 0.519 147 G N -0.697 108.102 108.800 -0.002 0.000 2.321 147 G HA2 0.412 4.372 3.960 -0.000 0.000 0.298 147 G HA3 0.412 4.372 3.960 -0.000 0.000 0.298 147 G C -1.910 173.000 174.900 0.016 0.000 1.385 147 G CA -0.278 44.823 45.100 0.001 0.000 0.856 147 G HN 0.560 nan 8.290 nan 0.000 0.584 148 C N 0.315 119.628 119.300 0.021 0.000 2.891 148 C HA 0.900 5.360 4.460 -0.000 0.000 0.342 148 C C -1.024 173.985 174.990 0.031 0.000 1.126 148 C CA -0.850 58.187 59.018 0.033 0.000 1.322 148 C CB 1.335 29.101 27.740 0.043 0.000 1.763 148 C HN 0.887 nan 8.230 nan 0.000 0.491 149 R N 3.097 123.616 120.500 0.032 0.000 2.628 149 R HA 0.794 5.134 4.340 -0.000 0.000 0.288 149 R C -0.694 175.620 176.300 0.024 0.000 0.980 149 R CA -0.184 55.933 56.100 0.028 0.000 0.891 149 R CB 2.034 32.349 30.300 0.025 0.000 1.188 149 R HN 1.019 nan 8.270 nan 0.000 0.450 150 S N 0.553 116.268 115.700 0.025 0.000 2.607 150 S HA 0.477 4.947 4.470 -0.000 0.000 0.273 150 S C 0.448 175.057 174.600 0.015 0.000 1.148 150 S CA -0.903 57.309 58.200 0.019 0.000 0.833 150 S CB 1.350 64.582 63.200 0.054 0.000 1.130 150 S HN 0.464 nan 8.310 nan 0.000 0.470 151 L N 0.827 122.052 121.223 0.002 0.000 2.477 151 L HA 0.368 4.708 4.340 -0.000 0.000 0.220 151 L C 1.764 178.649 176.870 0.025 0.000 1.106 151 L CA 0.460 55.303 54.840 0.006 0.000 0.851 151 L CB -0.703 41.348 42.059 -0.013 0.000 0.994 151 L HN 1.224 nan 8.230 nan 0.000 0.462 152 G N 1.653 110.482 108.800 0.049 0.000 2.221 152 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.265 152 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.265 152 G C 0.084 175.019 174.900 0.058 0.000 1.041 152 G CA -0.029 45.109 45.100 0.064 0.000 0.807 152 G HN 0.298 nan 8.290 nan 0.000 0.502 153 I N 0.813 121.421 120.570 0.064 0.000 2.365 153 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 153 I C 1.649 177.812 176.117 0.076 0.000 1.004 153 I CA 0.181 61.514 61.300 0.054 0.000 1.311 153 I CB 1.577 39.600 38.000 0.038 0.000 1.401 153 I HN 0.236 nan 8.210 nan 0.000 0.491 154 T N 0.569 115.149 114.554 0.042 0.000 3.023 154 T HA 0.176 4.525 4.350 -0.000 0.000 0.253 154 T C 0.828 175.536 174.700 0.012 0.000 1.038 154 T CA -0.249 61.866 62.100 0.024 0.000 0.962 154 T CB 0.163 69.025 68.868 -0.011 0.000 1.018 154 T HN 0.630 nan 8.240 nan 0.000 0.521 155 G N 0.891 109.701 108.800 0.017 0.000 2.403 155 G HA2 0.455 4.415 3.960 -0.000 0.000 0.259 155 G HA3 0.455 4.415 3.960 -0.000 0.000 0.259 155 G C 0.751 175.665 174.900 0.023 0.000 1.244 155 G CA -0.443 44.663 45.100 0.011 0.000 0.849 155 G HN 0.141 nan 8.290 nan 0.000 0.532 156 V N 2.477 122.401 119.914 0.016 0.000 2.256 156 V HA -0.066 4.053 4.120 -0.000 0.000 0.240 156 V C 2.622 178.730 176.094 0.023 0.000 1.036 156 V CA 1.823 64.138 62.300 0.025 0.000 1.008 156 V CB -0.590 31.241 31.823 0.013 0.000 0.648 156 V HN 0.695 nan 8.190 nan 0.000 0.453 157 E N 0.798 121.006 120.200 0.014 0.000 2.204 157 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 157 E C 2.130 178.737 176.600 0.012 0.000 0.990 157 E CA 1.163 57.571 56.400 0.012 0.000 0.821 157 E CB -0.600 29.105 29.700 0.008 0.000 0.750 157 E HN 0.553 nan 8.360 nan 0.000 0.477 158 A N 0.807 123.635 122.820 0.012 0.000 2.032 158 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 158 A C 1.922 179.513 177.584 0.011 0.000 1.165 158 A CA 1.434 53.478 52.037 0.011 0.000 0.645 158 A CB -0.423 18.584 19.000 0.011 0.000 0.807 158 A HN 0.151 nan 8.150 nan 0.000 0.453 159 M N -0.637 118.973 119.600 0.016 0.000 2.213 159 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 159 M C 2.375 178.680 176.300 0.008 0.000 1.062 159 M CA 1.459 56.767 55.300 0.013 0.000 1.105 159 M CB -1.520 31.095 32.600 0.024 0.000 1.385 159 M HN 0.493 nan 8.290 nan 0.000 0.417 160 A N 0.005 122.831 122.820 0.010 0.000 2.121 160 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 160 A C 2.140 179.726 177.584 0.003 0.000 1.154 160 A CA 1.027 53.068 52.037 0.006 0.000 0.679 160 A CB -0.478 18.526 19.000 0.007 0.000 0.795 160 A HN 0.522 nan 8.150 nan 0.000 0.458 161 R N -0.713 119.789 120.500 0.003 0.000 2.334 161 R HA 0.192 4.532 4.340 -0.000 0.000 0.216 161 R C -0.420 175.880 176.300 -0.000 0.000 0.905 161 R CA -0.173 55.928 56.100 0.001 0.000 1.064 161 R CB 0.294 30.596 30.300 0.002 0.000 1.046 161 R HN 0.274 nan 8.270 nan 0.000 0.508 162 V N 3.675 123.588 119.914 -0.001 0.000 2.521 162 V HA -0.047 4.073 4.120 -0.000 0.000 0.286 162 V C 0.215 176.307 176.094 -0.004 0.000 1.034 162 V CA -0.376 61.921 62.300 -0.004 0.000 1.045 162 V CB 0.416 32.234 31.823 -0.008 0.000 0.974 162 V HN 0.276 nan 8.190 nan 0.000 0.480 163 D N 3.066 123.464 120.400 -0.003 0.000 2.348 163 D HA 0.163 4.802 4.640 -0.000 0.000 0.249 163 D C 1.101 177.400 176.300 -0.003 0.000 1.110 163 D CA -0.396 53.602 54.000 -0.003 0.000 0.967 163 D CB 0.848 41.647 40.800 -0.002 0.000 1.139 163 D HN 0.345 nan 8.370 nan 0.000 0.466 164 T N 0.338 114.891 114.554 -0.002 0.000 2.684 164 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 164 T C 1.880 176.578 174.700 -0.002 0.000 1.036 164 T CA 2.102 64.201 62.100 -0.002 0.000 1.148 164 T CB -0.569 68.299 68.868 -0.001 0.000 0.863 164 T HN 0.617 nan 8.240 nan 0.000 0.436 165 A N 1.201 124.020 122.820 -0.002 0.000 1.908 165 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 165 A C 2.562 180.146 177.584 -0.001 0.000 1.181 165 A CA 2.142 54.178 52.037 -0.002 0.000 0.627 165 A CB -1.258 17.741 19.000 -0.001 0.000 0.818 165 A HN 0.482 nan 8.150 nan 0.000 0.445 166 T N 0.443 114.996 114.554 -0.001 0.000 2.746 166 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 166 T C 1.795 176.493 174.700 -0.002 0.000 1.039 166 T CA 1.517 63.616 62.100 -0.001 0.000 1.142 166 T CB -0.361 68.505 68.868 -0.002 0.000 0.866 166 T HN 0.382 nan 8.240 nan 0.000 0.444 167 L N 0.562 121.783 121.223 -0.004 0.000 2.056 167 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 167 L C 2.666 179.535 176.870 -0.002 0.000 1.078 167 L CA 0.725 55.561 54.840 -0.005 0.000 0.749 167 L CB -0.653 41.403 42.059 -0.006 0.000 0.901 167 L HN 0.131 nan 8.230 nan 0.000 0.433 168 V N 0.272 120.185 119.914 -0.001 0.000 2.295 168 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 168 V C 2.199 178.296 176.094 0.004 0.000 1.049 168 V CA 2.282 64.581 62.300 -0.002 0.000 1.024 168 V CB -0.509 31.311 31.823 -0.004 0.000 0.648 168 V HN 0.524 nan 8.190 nan 0.000 0.447 169 D N -0.378 120.025 120.400 0.006 0.000 2.117 169 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 169 D C 1.989 178.300 176.300 0.017 0.000 0.987 169 D CA 1.262 55.269 54.000 0.012 0.000 0.829 169 D CB -0.119 40.687 40.800 0.009 0.000 0.961 169 D HN 0.277 nan 8.370 nan 0.000 0.460 170 L N 0.070 121.300 121.223 0.012 0.000 2.012 170 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 170 L C 2.253 179.138 176.870 0.026 0.000 1.073 170 L CA 1.640 56.488 54.840 0.014 0.000 0.748 170 L CB -0.665 41.395 42.059 0.001 0.000 0.891 170 L HN 0.279 nan 8.230 nan 0.000 0.431 171 C N -1.917 117.397 119.300 0.023 0.000 2.432 171 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 171 C C 2.722 177.755 174.990 0.071 0.000 1.249 171 C CA 0.877 59.916 59.018 0.036 0.000 1.725 171 C CB -0.837 26.909 27.740 0.010 0.000 2.028 171 C HN 0.486 nan 8.230 nan 0.000 0.477 172 V N 0.849 120.797 119.914 0.056 0.000 2.343 172 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 172 V C 2.607 178.770 176.094 0.115 0.000 1.051 172 V CA 1.870 64.223 62.300 0.089 0.000 1.036 172 V CB -0.660 31.194 31.823 0.052 0.000 0.654 172 V HN 0.501 nan 8.190 nan 0.000 0.451 173 R N -0.084 120.459 120.500 0.072 0.000 2.096 173 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 173 R C 2.417 178.753 176.300 0.060 0.000 1.127 173 R CA 1.403 57.536 56.100 0.057 0.000 0.968 173 R CB -0.552 29.769 30.300 0.035 0.000 0.861 173 R HN 0.549 nan 8.270 nan 0.000 0.440 174 A N 0.692 123.557 122.820 0.074 0.000 1.902 174 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 174 A C 1.927 179.567 177.584 0.094 0.000 1.181 174 A CA 1.053 53.133 52.037 0.072 0.000 0.623 174 A CB -0.560 18.484 19.000 0.074 0.000 0.818 174 A HN 0.339 nan 8.150 nan 0.000 0.443 175 F N 0.696 120.645 119.950 -0.002 0.000 2.146 175 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 175 F C 2.165 177.964 175.800 -0.002 0.000 1.096 175 F CA 1.869 59.867 58.000 -0.003 0.000 1.275 175 F CB -0.247 38.751 39.000 -0.004 0.000 1.008 175 F HN 0.436 nan 8.300 nan 0.000 0.480 176 E N 0.167 120.392 120.200 0.041 0.000 2.130 176 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 176 E C 2.131 178.664 176.600 -0.111 0.000 0.998 176 E CA 1.159 57.536 56.400 -0.037 0.000 0.806 176 E CB -0.295 29.425 29.700 0.033 0.000 0.738 176 E HN 0.454 nan 8.360 nan 0.000 0.459 177 A N 0.205 122.974 122.820 -0.085 0.000 2.066 177 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 177 A C 1.287 178.793 177.584 -0.130 0.000 1.157 177 A CA 1.093 53.082 52.037 -0.081 0.000 0.670 177 A CB 0.074 19.049 19.000 -0.042 0.000 0.804 177 A HN 0.280 nan 8.150 nan 0.000 0.453 178 A N -0.450 122.236 122.820 -0.224 0.000 3.300 178 A HA 0.568 4.887 4.320 -0.000 0.000 0.300 178 A C -2.190 175.081 177.584 -0.522 0.000 1.099 178 A CA -0.630 51.253 52.037 -0.256 0.000 0.846 178 A CB 0.565 19.475 19.000 -0.150 0.000 1.255 178 A HN 0.113 nan 8.150 nan 0.000 0.519 179 P HA -0.008 nan 4.420 nan 0.000 0.245 179 P C 0.133 177.140 177.300 -0.487 0.000 1.212 179 P CA 0.656 63.163 63.100 -0.989 0.000 0.774 179 P CB 0.203 31.597 31.700 -0.511 0.000 0.999 180 D N -1.371 118.865 120.400 -0.274 0.000 2.340 180 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 180 D C 0.227 176.510 176.300 -0.028 0.000 1.039 180 D CA 0.067 54.009 54.000 -0.097 0.000 0.866 180 D CB -0.447 40.311 40.800 -0.070 0.000 0.913 180 D HN -0.044 nan 8.370 nan 0.000 0.523 181 S N 1.129 116.800 115.700 -0.047 0.000 2.572 181 S HA 0.016 4.485 4.470 -0.000 0.000 0.279 181 S C 0.757 175.478 174.600 0.202 0.000 1.341 181 S CA -0.436 57.818 58.200 0.089 0.000 1.043 181 S CB 1.392 64.669 63.200 0.129 0.000 0.887 181 S HN 0.116 nan 8.310 nan 0.000 0.516 182 D N 1.002 121.474 120.400 0.120 0.000 2.277 182 D HA 0.189 4.829 4.640 -0.000 0.000 0.208 182 D C 0.984 177.330 176.300 0.077 0.000 0.962 182 D CA 0.691 54.745 54.000 0.090 0.000 0.865 182 D CB 0.172 40.997 40.800 0.043 0.000 0.939 182 D HN 0.657 nan 8.370 nan 0.000 0.510 183 G N -0.503 108.355 108.800 0.097 0.000 2.488 183 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 183 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 183 G C -1.781 173.166 174.900 0.078 0.000 1.339 183 G CA -0.808 44.320 45.100 0.046 0.000 0.803 183 G HN 0.006 nan 8.290 nan 0.000 0.482 184 I N 0.217 120.806 120.570 0.031 0.000 2.498 184 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 184 I C -0.991 175.139 176.117 0.023 0.000 1.032 184 I CA -0.828 60.500 61.300 0.046 0.000 1.073 184 I CB 2.207 40.227 38.000 0.033 0.000 1.251 184 I HN 0.375 nan 8.210 nan 0.000 0.426 185 L N 7.539 128.782 121.223 0.034 0.000 2.265 185 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 185 L C -1.024 175.866 176.870 0.033 0.000 1.033 185 L CA -0.399 54.461 54.840 0.034 0.000 0.814 185 L CB 1.160 43.247 42.059 0.047 0.000 1.203 185 L HN 0.507 nan 8.230 nan 0.000 0.423 186 L N 4.890 126.129 121.223 0.026 0.000 2.288 186 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 186 L C -0.199 176.681 176.870 0.017 0.000 1.072 186 L CA 0.497 55.343 54.840 0.010 0.000 0.862 186 L CB 0.743 42.807 42.059 0.008 0.000 1.245 186 L HN 0.701 nan 8.230 nan 0.000 0.432 187 S N 4.324 120.020 115.700 -0.007 0.000 2.442 187 S HA 0.731 5.200 4.470 -0.000 0.000 0.297 187 S C -0.935 173.568 174.600 -0.162 0.000 1.131 187 S CA -0.315 57.907 58.200 0.036 0.000 1.092 187 S CB 0.273 63.598 63.200 0.207 0.000 0.998 187 S HN 0.956 nan 8.310 nan 0.000 0.478 188 C N 3.995 123.302 119.300 0.012 0.000 3.153 188 C HA 0.209 4.669 4.460 -0.000 0.000 0.359 188 C C 1.074 176.102 174.990 0.063 0.000 0.986 188 C CA -0.294 58.742 59.018 0.031 0.000 1.406 188 C CB -1.110 26.524 27.740 -0.176 0.000 1.756 188 C HN 1.070 nan 8.230 nan 0.000 0.438 189 G N 2.886 111.747 108.800 0.101 0.000 2.776 189 G HA2 0.288 4.248 3.960 -0.000 0.000 0.209 189 G HA3 0.288 4.248 3.960 -0.000 0.000 0.209 189 G C 1.349 176.287 174.900 0.064 0.000 1.145 189 G CA 1.074 46.223 45.100 0.082 0.000 0.791 189 G HN 1.700 nan 8.290 nan 0.000 0.530 190 G N 0.070 108.904 108.800 0.056 0.000 2.777 190 G HA2 0.259 4.219 3.960 -0.000 0.000 0.211 190 G HA3 0.259 4.219 3.960 -0.000 0.000 0.211 190 G C 0.677 175.593 174.900 0.027 0.000 1.149 190 G CA -0.359 44.766 45.100 0.041 0.000 0.785 190 G HN 0.367 nan 8.290 nan 0.000 0.536 191 L N 0.578 121.813 121.223 0.020 0.000 2.418 191 L HA 0.382 4.721 4.340 -0.000 0.000 0.265 191 L C 0.037 176.914 176.870 0.011 0.000 1.143 191 L CA -0.523 54.321 54.840 0.007 0.000 0.809 191 L CB 1.445 43.499 42.059 -0.008 0.000 1.124 191 L HN -0.078 nan 8.230 nan 0.000 0.456 192 L N 2.105 123.329 121.223 0.002 0.000 2.297 192 L HA 0.213 4.552 4.340 -0.000 0.000 0.277 192 L C 0.814 177.683 176.870 -0.003 0.000 1.040 192 L CA -0.134 54.703 54.840 -0.005 0.000 0.867 192 L CB 0.911 42.964 42.059 -0.011 0.000 1.244 192 L HN 0.777 nan 8.230 nan 0.000 0.433 193 T N -1.635 112.921 114.554 0.002 0.000 3.054 193 T HA 0.171 4.521 4.350 -0.000 0.000 0.255 193 T C 1.486 176.201 174.700 0.024 0.000 1.035 193 T CA -0.130 61.978 62.100 0.013 0.000 0.941 193 T CB 0.225 69.107 68.868 0.024 0.000 1.026 193 T HN 0.370 nan 8.240 nan 0.000 0.533 194 L N 0.989 122.219 121.223 0.012 0.000 2.131 194 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 194 L C 2.094 179.030 176.870 0.110 0.000 1.092 194 L CA 1.338 56.212 54.840 0.056 0.000 0.759 194 L CB -0.376 41.659 42.059 -0.040 0.000 0.903 194 L HN 0.231 nan 8.230 nan 0.000 0.435 195 D N -0.181 120.254 120.400 0.058 0.000 2.234 195 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 195 D C 2.202 178.514 176.300 0.020 0.000 0.962 195 D CA 1.122 55.145 54.000 0.038 0.000 0.855 195 D CB 0.140 40.950 40.800 0.018 0.000 0.951 195 D HN 0.243 nan 8.370 nan 0.000 0.500 196 A N 0.711 123.542 122.820 0.018 0.000 1.898 196 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 196 A C 2.284 179.872 177.584 0.007 0.000 1.181 196 A CA 0.701 52.743 52.037 0.008 0.000 0.620 196 A CB -0.632 18.372 19.000 0.006 0.000 0.819 196 A HN 0.152 nan 8.150 nan 0.000 0.442 197 I N 0.540 121.126 120.570 0.026 0.000 2.099 197 I HA -0.194 3.975 4.170 -0.000 0.000 0.239 197 I C -0.332 175.787 176.117 0.004 0.000 1.066 197 I CA 1.862 63.177 61.300 0.025 0.000 1.324 197 I CB -1.038 37.004 38.000 0.070 0.000 1.037 197 I HN 0.274 nan 8.210 nan 0.000 0.401 198 P HA -0.187 nan 4.420 nan 0.000 0.218 198 P C 1.303 178.581 177.300 -0.036 0.000 1.149 198 P CA 1.570 64.654 63.100 -0.027 0.000 0.817 198 P CB 0.030 31.699 31.700 -0.051 0.000 0.785 199 E N 0.598 120.780 120.200 -0.030 0.000 2.072 199 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 199 E C 1.950 178.526 176.600 -0.041 0.000 0.985 199 E CA 1.015 57.396 56.400 -0.033 0.000 0.801 199 E CB -1.223 28.463 29.700 -0.024 0.000 0.750 199 E HN -0.068 nan 8.360 nan 0.000 0.452 200 V N 1.169 121.058 119.914 -0.042 0.000 2.343 200 V HA -0.227 3.892 4.120 -0.000 0.000 0.247 200 V C 2.166 178.200 176.094 -0.100 0.000 1.051 200 V CA 2.241 64.503 62.300 -0.064 0.000 1.036 200 V CB -0.555 31.235 31.823 -0.055 0.000 0.654 200 V HN 0.315 nan 8.190 nan 0.000 0.451 201 E N -0.123 120.025 120.200 -0.086 0.000 2.110 201 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 201 E C 2.428 178.973 176.600 -0.092 0.000 0.988 201 E CA 1.105 57.445 56.400 -0.100 0.000 0.804 201 E CB -0.217 29.441 29.700 -0.071 0.000 0.745 201 E HN 0.453 nan 8.360 nan 0.000 0.458 202 R N 1.337 121.796 120.500 -0.069 0.000 2.083 202 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 202 R C 2.397 178.661 176.300 -0.061 0.000 1.137 202 R CA 1.694 57.760 56.100 -0.058 0.000 0.951 202 R CB -0.113 30.160 30.300 -0.046 0.000 0.851 202 R HN 0.007 nan 8.270 nan 0.000 0.434 203 R N 0.113 120.574 120.500 -0.065 0.000 2.073 203 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 203 R C 2.084 178.336 176.300 -0.079 0.000 1.120 203 R CA 1.280 57.347 56.100 -0.056 0.000 0.967 203 R CB 0.012 30.286 30.300 -0.043 0.000 0.862 203 R HN 0.296 nan 8.270 nan 0.000 0.436 204 L N -1.500 119.634 121.223 -0.149 0.000 2.515 204 L HA 0.308 4.647 4.340 -0.000 0.000 0.223 204 L C 1.240 177.953 176.870 -0.262 0.000 1.079 204 L CA 0.466 55.146 54.840 -0.266 0.000 0.857 204 L CB 0.387 42.116 42.059 -0.551 0.000 1.050 204 L HN 0.543 nan 8.230 nan 0.000 0.476 205 G N 1.407 110.096 108.800 -0.185 0.000 2.148 205 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 205 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 205 G C 0.183 174.995 174.900 -0.146 0.000 0.981 205 G CA 0.349 45.373 45.100 -0.128 0.000 0.670 205 G HN 0.303 nan 8.290 nan 0.000 0.528 206 V N -3.268 116.504 119.914 -0.237 0.000 3.001 206 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 206 V C -2.355 173.642 176.094 -0.161 0.000 1.099 206 V CA -2.509 59.675 62.300 -0.193 0.000 0.989 206 V CB 2.383 34.050 31.823 -0.260 0.000 1.040 206 V HN 0.097 nan 8.190 nan 0.000 0.434 207 P HA 0.429 nan 4.420 nan 0.000 0.281 207 P C -0.842 176.406 177.300 -0.086 0.000 1.249 207 P CA -0.337 62.707 63.100 -0.093 0.000 0.810 207 P CB 1.616 33.263 31.700 -0.088 0.000 1.008 208 V N 2.633 122.504 119.914 -0.072 0.000 2.435 208 V HA 0.254 4.374 4.120 -0.000 0.000 0.290 208 V C 0.251 176.311 176.094 -0.056 0.000 1.030 208 V CA -0.701 61.570 62.300 -0.049 0.000 0.881 208 V CB 1.954 33.759 31.823 -0.030 0.000 0.983 208 V HN 0.246 nan 8.190 nan 0.000 0.445 209 V N 3.959 123.845 119.914 -0.047 0.000 2.347 209 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 209 V C 0.194 176.290 176.094 0.002 0.000 1.021 209 V CA -0.077 62.188 62.300 -0.058 0.000 0.847 209 V CB 1.649 33.430 31.823 -0.069 0.000 0.990 209 V HN 0.882 nan 8.190 nan 0.000 0.444 210 S N 3.145 118.862 115.700 0.029 0.000 2.472 210 S HA 0.369 4.839 4.470 -0.000 0.000 0.303 210 S C 1.293 175.953 174.600 0.100 0.000 1.099 210 S CA -0.330 57.908 58.200 0.064 0.000 1.077 210 S CB 1.843 65.085 63.200 0.071 0.000 1.031 210 S HN 0.729 nan 8.310 nan 0.000 0.487 211 S N 3.190 118.953 115.700 0.106 0.000 2.369 211 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 211 S C 2.109 176.798 174.600 0.150 0.000 1.043 211 S CA 2.104 60.382 58.200 0.130 0.000 1.074 211 S CB -0.666 62.613 63.200 0.132 0.000 0.962 211 S HN 0.790 nan 8.310 nan 0.000 0.433 212 S N 1.338 117.130 115.700 0.154 0.000 2.345 212 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 212 S C -0.910 173.911 174.600 0.369 0.000 1.031 212 S CA 1.090 59.421 58.200 0.219 0.000 0.996 212 S CB -1.171 62.147 63.200 0.196 0.000 0.882 212 S HN 0.266 nan 8.310 nan 0.000 0.445 213 P HA -0.013 nan 4.420 nan 0.000 0.215 213 P C 1.428 179.060 177.300 0.554 0.000 1.153 213 P CA 1.613 64.987 63.100 0.456 0.000 0.853 213 P CB -0.229 31.697 31.700 0.376 0.000 0.788 214 A N -0.179 122.834 122.820 0.322 0.000 1.902 214 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 214 A C 2.506 180.325 177.584 0.391 0.000 1.181 214 A CA 2.059 54.269 52.037 0.288 0.000 0.623 214 A CB -1.919 17.174 19.000 0.155 0.000 0.818 214 A HN 0.277 nan 8.150 nan 0.000 0.443 215 G N -1.238 107.722 108.800 0.265 0.000 2.440 215 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 215 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 215 G C 1.370 176.317 174.900 0.078 0.000 1.154 215 G CA 1.130 46.301 45.100 0.118 0.000 0.767 215 G HN 0.434 nan 8.290 nan 0.000 0.552 216 F N -0.776 119.321 119.950 0.245 0.000 2.113 216 F HA 0.061 4.587 4.527 -0.001 0.000 0.297 216 F C 2.409 178.449 175.800 0.401 0.000 1.103 216 F CA 1.191 59.361 58.000 0.283 0.000 1.248 216 F CB -0.549 38.650 39.000 0.332 0.000 0.999 216 F HN 0.307 nan 8.300 nan 0.000 0.475 217 W N 1.669 123.290 121.300 0.535 0.000 2.335 217 W HA -0.295 4.365 4.660 -0.000 0.000 0.311 217 W C 2.197 178.818 176.519 0.171 0.000 1.213 217 W CA 2.237 59.819 57.345 0.396 0.000 1.274 217 W CB -0.677 28.846 29.460 0.105 0.000 1.148 217 W HN 0.174 nan 8.180 nan 0.000 0.498 218 D N -0.103 120.350 120.400 0.089 0.000 2.117 218 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 218 D C 2.235 178.431 176.300 -0.174 0.000 0.982 218 D CA 2.324 56.192 54.000 -0.221 0.000 0.828 218 D CB -0.505 40.331 40.800 0.060 0.000 0.967 218 D HN 0.146 nan 8.370 nan 0.000 0.464 219 A N -0.226 122.560 122.820 -0.058 0.000 1.930 219 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 219 A C 2.435 179.969 177.584 -0.083 0.000 1.175 219 A CA 1.287 53.290 52.037 -0.057 0.000 0.627 219 A CB -0.650 18.334 19.000 -0.027 0.000 0.815 219 A HN 0.229 nan 8.150 nan 0.000 0.443 220 V N -0.160 119.694 119.914 -0.099 0.000 2.453 220 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 220 V C 2.594 178.568 176.094 -0.199 0.000 1.048 220 V CA 1.977 64.164 62.300 -0.188 0.000 1.049 220 V CB -0.757 30.838 31.823 -0.379 0.000 0.672 220 V HN 0.506 nan 8.190 nan 0.000 0.457 221 R N -0.569 119.765 120.500 -0.278 0.000 2.081 221 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 221 R C 2.246 178.426 176.300 -0.200 0.000 1.131 221 R CA 1.555 57.478 56.100 -0.296 0.000 0.960 221 R CB -0.505 29.490 30.300 -0.508 0.000 0.856 221 R HN 0.366 nan 8.270 nan 0.000 0.436 222 L N 0.527 121.642 121.223 -0.180 0.000 2.083 222 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 222 L C 2.115 178.924 176.870 -0.102 0.000 1.083 222 L CA 1.830 56.595 54.840 -0.125 0.000 0.752 222 L CB -0.459 41.538 42.059 -0.104 0.000 0.899 222 L HN 0.110 nan 8.230 nan 0.000 0.433 223 A N -1.113 121.642 122.820 -0.107 0.000 2.066 223 A HA 0.254 4.574 4.320 -0.000 0.000 0.218 223 A C 1.923 179.454 177.584 -0.088 0.000 1.157 223 A CA 1.005 52.984 52.037 -0.097 0.000 0.670 223 A CB -0.879 18.053 19.000 -0.114 0.000 0.804 223 A HN 0.862 nan 8.150 nan 0.000 0.453 224 G N -2.506 106.239 108.800 -0.092 0.000 2.176 224 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.253 224 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.253 224 G C 1.226 176.092 174.900 -0.056 0.000 0.979 224 G CA 0.640 45.697 45.100 -0.072 0.000 0.641 224 G HN 1.338 nan 8.290 nan 0.000 0.530 225 G N 0.086 108.849 108.800 -0.061 0.000 2.598 225 G HA2 0.433 4.392 3.960 -0.000 0.000 0.215 225 G HA3 0.433 4.392 3.960 -0.000 0.000 0.215 225 G C 1.837 176.729 174.900 -0.014 0.000 1.131 225 G CA 1.763 46.840 45.100 -0.040 0.000 0.785 225 G HN 2.069 nan 8.290 nan 0.000 0.539 226 G N -1.051 107.743 108.800 -0.010 0.000 2.148 226 G HA2 0.072 4.031 3.960 -0.000 0.000 0.254 226 G HA3 0.072 4.031 3.960 -0.000 0.000 0.254 226 G C 0.581 175.522 174.900 0.068 0.000 0.981 226 G CA 0.435 45.550 45.100 0.025 0.000 0.670 226 G HN 1.422 nan 8.290 nan 0.000 0.528 227 A N -0.206 122.655 122.820 0.068 0.000 2.498 227 A HA 0.548 4.868 4.320 -0.000 0.000 0.239 227 A C 0.630 178.385 177.584 0.284 0.000 1.068 227 A CA 1.127 53.252 52.037 0.146 0.000 0.766 227 A CB 0.406 19.472 19.000 0.110 0.000 1.003 227 A HN 0.765 nan 8.150 nan 0.000 0.497 228 K N 1.727 122.307 120.400 0.301 0.000 2.182 228 K HA 0.614 4.934 4.320 -0.000 0.000 0.262 228 K C -0.095 176.683 176.600 0.296 0.000 0.957 228 K CA -0.428 56.044 56.287 0.309 0.000 0.842 228 K CB 1.438 34.050 32.500 0.186 0.000 1.099 228 K HN 0.844 nan 8.250 nan 0.000 0.438 229 A N 3.632 126.574 122.820 0.203 0.000 2.304 229 A HA 0.359 4.679 4.320 -0.000 0.000 0.271 229 A C -0.101 177.431 177.584 -0.087 0.000 1.091 229 A CA -0.584 51.311 52.037 -0.238 0.000 0.812 229 A CB 0.408 19.102 19.000 -0.510 0.000 1.056 229 A HN 0.767 nan 8.150 nan 0.000 0.489 230 R N 0.703 121.129 120.500 -0.123 0.000 2.811 230 R HA 0.192 4.532 4.340 -0.000 0.000 0.265 230 R C -2.305 173.980 176.300 -0.026 0.000 1.026 230 R CA -1.037 55.052 56.100 -0.019 0.000 1.142 230 R CB -0.593 29.735 30.300 0.047 0.000 1.027 230 R HN 0.580 nan 8.270 nan 0.000 0.465 231 P HA 0.188 nan 4.420 nan 0.000 0.279 231 P C 0.177 177.183 177.300 -0.490 0.000 1.252 231 P CA -0.177 62.812 63.100 -0.184 0.000 0.811 231 P CB 0.878 32.506 31.700 -0.120 0.000 1.035 232 G N 0.179 108.728 108.800 -0.418 0.000 2.144 232 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 232 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 232 G C -0.094 174.465 174.900 -0.569 0.000 0.988 232 G CA -0.233 44.566 45.100 -0.501 0.000 0.659 232 G HN 0.457 nan 8.290 nan 0.000 0.522 233 Y N 0.810 121.053 120.300 -0.094 0.000 2.636 233 Y HA 0.509 5.059 4.550 -0.001 0.000 0.260 233 Y C 1.432 177.387 175.900 0.092 0.000 1.177 233 Y CA -0.065 57.978 58.100 -0.096 0.000 1.209 233 Y CB 0.728 38.971 38.460 -0.361 0.000 1.166 233 Y HN 1.202 nan 8.280 nan 0.000 0.531 234 G N -0.125 108.783 108.800 0.179 0.000 2.539 234 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 234 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 234 G C 0.236 175.210 174.900 0.124 0.000 1.258 234 G CA -0.925 44.262 45.100 0.144 0.000 0.846 234 G HN 0.166 nan 8.290 nan 0.000 0.647 235 R N -0.207 120.302 120.500 0.015 0.000 2.159 235 R HA -0.084 4.256 4.340 -0.000 0.000 0.237 235 R C 2.749 178.986 176.300 -0.106 0.000 1.131 235 R CA 1.642 57.724 56.100 -0.030 0.000 0.982 235 R CB -0.235 30.031 30.300 -0.056 0.000 0.868 235 R HN 0.495 nan 8.270 nan 0.000 0.453 236 L N -0.034 121.046 121.223 -0.239 0.000 2.081 236 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 236 L C 1.184 177.694 176.870 -0.599 0.000 1.080 236 L CA 1.770 56.254 54.840 -0.592 0.000 0.754 236 L CB -0.180 41.309 42.059 -0.950 0.000 0.893 236 L HN 0.047 nan 8.230 nan 0.000 0.433 237 F N 0.452 120.352 119.950 -0.083 0.000 2.732 237 F HA 0.382 4.908 4.527 -0.000 0.000 0.303 237 F C 1.243 177.088 175.800 0.075 0.000 1.110 237 F CA 0.639 58.674 58.000 0.057 0.000 1.355 237 F CB -1.011 38.036 39.000 0.078 0.000 1.081 237 F HN 0.270 nan 8.300 nan 0.000 0.565 238 D N 0.000 120.484 120.400 0.140 0.000 6.856 238 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 238 D CA 0.000 54.060 54.000 0.101 0.000 0.868 238 D CB 0.000 40.876 40.800 0.127 0.000 0.688 238 D HN 0.000 nan 8.370 nan 0.000 0.683