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 1wyv_1_D DATA FIRST_RESID 2 DATA SEQUENCE SFPLIFERSR KGRRGLKLVK AVPKAEDLIP KEHLREVPPR LPEVDELTLV DATA SEQUENCE RHYTGLSRRQ VGVDTTFYPL GSCTMKYNPK LHEEAARLFA DLHPYQDPRT DATA SEQUENCE AQGALRLMWE LGEYLKALTG MDAITLEPAA GAHGELTGIL IIRAYHEDRG DATA SEQUENCE EGRTRRVVLV PDSAHGSNPA TASMAGYQVR EIPSGPEGEV DLEALKRELG DATA SEQUENCE PHVAALMLTN PNTLGLFERR ILEISRLCKE AGVQLYYDGA NLNAIMGWAR DATA SEQUENCE PGDMGFDVVH LNLHKTFTVP HGGGGPGSGP VGVKAHLAPY LPVPLVERGE DATA SEQUENCE EGFYLDFDRP KSIGRVRSFY GNFLALVRAW AYIRTLGLEG LKKAAALAVL DATA SEQUENCE NARYLKELLK EKGYRVPYDG PSMHEFVAQP PEGFRALDLA KGLLELGFHP DATA SEQUENCE PTVYFPLIVK EALMVEPTET EAKETLEAFA EAMGALLKKP KEWLENAPYS DATA SEQUENCE TPVRRLDELR ANKHPKLTYF DEG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.724 174.600 0.206 0.000 1.055 2 S CA 0.000 58.268 58.200 0.113 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 F N 5.179 125.127 119.950 -0.003 0.000 2.588 3 F HA 0.636 5.163 4.527 0.000 0.000 0.318 3 F C -2.248 173.556 175.800 0.006 0.000 1.155 3 F CA -1.196 56.796 58.000 -0.013 0.000 0.967 3 F CB 1.730 40.707 39.000 -0.039 0.000 1.236 3 F HN 0.506 nan 8.300 nan 0.000 0.455 4 P HA 0.303 nan 4.420 nan 0.000 0.274 4 P C -0.815 176.429 177.300 -0.094 0.000 1.231 4 P CA -0.332 62.647 63.100 -0.203 0.000 0.790 4 P CB 1.427 32.975 31.700 -0.252 0.000 0.951 5 L N 2.107 123.318 121.223 -0.020 0.000 2.418 5 L HA 0.107 4.447 4.340 0.000 0.000 0.265 5 L C 2.137 178.866 176.870 -0.234 0.000 1.143 5 L CA -0.539 54.300 54.840 -0.000 0.000 0.809 5 L CB 0.484 42.557 42.059 0.023 0.000 1.124 5 L HN 0.337 nan 8.230 nan 0.000 0.456 6 I N 1.156 121.428 120.570 -0.498 0.000 2.423 6 I HA -0.282 3.888 4.170 0.000 0.000 0.254 6 I C 1.713 177.380 176.117 -0.750 0.000 1.151 6 I CA 1.752 62.484 61.300 -0.947 0.000 1.421 6 I CB -0.184 37.092 38.000 -1.206 0.000 1.079 6 I HN 0.487 nan 8.210 nan 0.000 0.431 7 F N 0.683 120.337 119.950 -0.493 0.000 2.325 7 F HA -0.056 4.471 4.527 0.000 0.000 0.299 7 F C 2.342 177.880 175.800 -0.436 0.000 1.090 7 F CA 1.095 58.750 58.000 -0.575 0.000 1.392 7 F CB -0.683 37.592 39.000 -1.209 0.000 1.053 7 F HN 0.148 nan 8.300 nan 0.000 0.521 8 E N -0.133 119.930 120.200 -0.227 0.000 2.371 8 E HA -0.047 4.303 4.350 0.000 0.000 0.194 8 E C 1.998 178.534 176.600 -0.107 0.000 1.012 8 E CA 0.259 56.599 56.400 -0.099 0.000 0.860 8 E CB -0.083 29.587 29.700 -0.051 0.000 0.811 8 E HN 0.417 nan 8.360 nan 0.000 0.502 9 R N 0.748 121.140 120.500 -0.180 0.000 2.200 9 R HA 0.100 4.441 4.340 0.000 0.000 0.208 9 R C 0.836 177.062 176.300 -0.123 0.000 1.033 9 R CA 0.003 56.005 56.100 -0.164 0.000 1.000 9 R CB 0.164 30.325 30.300 -0.231 0.000 0.906 9 R HN -0.082 nan 8.270 nan 0.000 0.462 10 S N 0.977 116.605 115.700 -0.120 0.000 2.566 10 S HA 0.113 4.583 4.470 0.000 0.000 0.280 10 S C 0.189 174.776 174.600 -0.022 0.000 1.343 10 S CA 0.174 58.336 58.200 -0.064 0.000 1.036 10 S CB 0.560 63.748 63.200 -0.020 0.000 0.866 10 S HN 0.129 nan 8.310 nan 0.000 0.526 11 R N 1.837 122.331 120.500 -0.010 0.000 2.515 11 R HA 0.240 4.580 4.340 0.000 0.000 0.291 11 R C -0.636 175.673 176.300 0.014 0.000 1.046 11 R CA -0.731 55.371 56.100 0.003 0.000 0.914 11 R CB 1.412 31.708 30.300 -0.006 0.000 1.191 11 R HN 0.669 nan 8.270 nan 0.000 0.435 12 K N 0.801 121.216 120.400 0.025 0.000 2.477 12 K HA -0.057 4.263 4.320 0.000 0.000 0.275 12 K C 0.800 177.412 176.600 0.019 0.000 1.054 12 K CA 1.880 58.184 56.287 0.028 0.000 1.135 12 K CB 0.038 32.556 32.500 0.030 0.000 0.854 12 K HN 0.814 nan 8.250 nan 0.000 0.484 13 G N 3.338 112.150 108.800 0.020 0.000 2.179 13 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 13 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 13 G C 0.188 175.094 174.900 0.010 0.000 0.977 13 G CA 0.492 45.600 45.100 0.015 0.000 0.641 13 G HN 0.733 nan 8.290 nan 0.000 0.533 14 R N 0.639 121.143 120.500 0.007 0.000 2.537 14 R HA 0.440 4.780 4.340 0.000 0.000 0.280 14 R C 0.239 176.539 176.300 0.001 0.000 1.058 14 R CA -0.200 55.901 56.100 0.001 0.000 1.057 14 R CB 0.327 30.624 30.300 -0.006 0.000 0.973 14 R HN 0.114 nan 8.270 nan 0.000 0.438 15 R N 2.173 122.673 120.500 0.001 0.000 2.604 15 R HA 0.367 4.707 4.340 0.000 0.000 0.287 15 R C 0.125 176.425 176.300 -0.000 0.000 0.970 15 R CA -0.335 55.766 56.100 0.002 0.000 0.946 15 R CB 1.832 32.135 30.300 0.004 0.000 1.127 15 R HN 0.944 nan 8.270 nan 0.000 0.473 16 G N 1.581 110.381 108.800 0.001 0.000 3.157 16 G HA2 0.267 4.227 3.960 0.000 0.000 0.206 16 G HA3 0.267 4.227 3.960 0.000 0.000 0.206 16 G C -0.143 174.760 174.900 0.004 0.000 1.903 16 G CA -0.475 44.626 45.100 0.002 0.000 0.771 16 G HN 0.319 nan 8.290 nan 0.000 0.750 17 L N 0.946 122.172 121.223 0.005 0.000 2.461 17 L HA 0.304 4.644 4.340 0.000 0.000 0.272 17 L C -0.239 176.635 176.870 0.005 0.000 1.197 17 L CA 0.301 55.144 54.840 0.005 0.000 0.836 17 L CB 0.777 42.838 42.059 0.004 0.000 1.105 17 L HN 0.294 nan 8.230 nan 0.000 0.477 18 K N 4.499 124.902 120.400 0.005 0.000 2.579 18 K HA 0.325 4.645 4.320 0.000 0.000 0.225 18 K C 0.141 176.744 176.600 0.005 0.000 0.992 18 K CA -0.228 56.062 56.287 0.005 0.000 1.018 18 K CB 1.143 33.646 32.500 0.005 0.000 1.249 18 K HN 0.521 nan 8.250 nan 0.000 0.489 19 L N 1.250 122.476 121.223 0.005 0.000 2.592 19 L HA 0.176 4.516 4.340 0.000 0.000 0.227 19 L C -0.018 176.855 176.870 0.005 0.000 1.127 19 L CA -0.044 54.798 54.840 0.004 0.000 0.884 19 L CB 0.435 42.496 42.059 0.004 0.000 1.065 19 L HN 0.174 nan 8.230 nan 0.000 0.457 20 V N -0.222 119.695 119.914 0.005 0.000 2.483 20 V HA 0.238 4.358 4.120 0.000 0.000 0.297 20 V C 0.694 176.791 176.094 0.004 0.000 1.027 20 V CA -0.807 61.496 62.300 0.005 0.000 0.855 20 V CB 2.059 33.885 31.823 0.006 0.000 0.995 20 V HN 0.039 nan 8.190 nan 0.000 0.424 21 K N 2.999 123.402 120.400 0.004 0.000 1.984 21 K HA 0.093 4.413 4.320 0.000 0.000 0.209 21 K C 0.883 177.485 176.600 0.004 0.000 1.046 21 K CA 1.561 57.850 56.287 0.003 0.000 0.934 21 K CB 0.107 32.609 32.500 0.003 0.000 0.717 21 K HN 0.751 nan 8.250 nan 0.000 0.438 22 A N 1.927 124.749 122.820 0.004 0.000 2.399 22 A HA 0.286 4.606 4.320 0.000 0.000 0.327 22 A C -0.685 176.901 177.584 0.004 0.000 1.367 22 A CA -0.478 51.561 52.037 0.004 0.000 0.842 22 A CB 0.868 19.870 19.000 0.003 0.000 1.142 22 A HN 0.040 nan 8.150 nan 0.000 0.495 23 V N 5.905 125.822 119.914 0.005 0.000 2.470 23 V HA 0.341 4.461 4.120 0.000 0.000 0.276 23 V C -1.421 174.677 176.094 0.005 0.000 1.040 23 V CA -1.330 60.974 62.300 0.006 0.000 1.008 23 V CB 0.586 32.413 31.823 0.007 0.000 0.990 23 V HN 0.860 nan 8.190 nan 0.000 0.477 24 P HA 0.241 nan 4.420 nan 0.000 0.272 24 P C -1.118 176.186 177.300 0.006 0.000 1.240 24 P CA -0.618 62.485 63.100 0.005 0.000 0.791 24 P CB 0.651 32.353 31.700 0.004 0.000 0.978 25 K N 0.678 121.081 120.400 0.006 0.000 2.258 25 K HA 0.419 4.739 4.320 0.000 0.000 0.284 25 K C 1.103 177.708 176.600 0.008 0.000 1.051 25 K CA -0.002 56.289 56.287 0.007 0.000 0.923 25 K CB 0.404 32.908 32.500 0.006 0.000 1.046 25 K HN 0.448 nan 8.250 nan 0.000 0.474 26 A N 4.451 127.277 122.820 0.010 0.000 1.927 26 A HA -0.223 4.098 4.320 0.000 0.000 0.220 26 A C 1.594 179.186 177.584 0.013 0.000 1.185 26 A CA 2.001 54.046 52.037 0.012 0.000 0.639 26 A CB -0.564 18.445 19.000 0.015 0.000 0.820 26 A HN 0.937 nan 8.150 nan 0.000 0.451 27 E N -0.620 119.588 120.200 0.013 0.000 2.409 27 E HA -0.138 4.213 4.350 0.000 0.000 0.198 27 E C 0.654 177.260 176.600 0.011 0.000 1.024 27 E CA 0.722 57.130 56.400 0.014 0.000 0.861 27 E CB -0.079 29.630 29.700 0.014 0.000 0.788 27 E HN 0.566 nan 8.360 nan 0.000 0.521 28 D N -0.357 120.048 120.400 0.007 0.000 2.333 28 D HA -0.039 4.601 4.640 0.000 0.000 0.208 28 D C 1.312 177.613 176.300 0.002 0.000 0.984 28 D CA 0.490 54.493 54.000 0.005 0.000 0.873 28 D CB 0.448 41.250 40.800 0.004 0.000 0.935 28 D HN 0.131 nan 8.370 nan 0.000 0.521 29 L N 0.186 121.410 121.223 0.002 0.000 2.445 29 L HA 0.214 4.554 4.340 0.000 0.000 0.207 29 L C 0.617 177.481 176.870 -0.010 0.000 1.053 29 L CA 0.488 55.326 54.840 -0.003 0.000 0.841 29 L CB 0.094 42.152 42.059 -0.002 0.000 1.074 29 L HN -0.019 nan 8.230 nan 0.000 0.479 30 I N -1.819 118.750 120.570 -0.003 0.000 2.608 30 I HA 0.507 4.677 4.170 0.000 0.000 0.295 30 I C -2.753 173.378 176.117 0.022 0.000 1.049 30 I CA -2.264 59.030 61.300 -0.010 0.000 1.063 30 I CB 1.533 39.526 38.000 -0.011 0.000 1.248 30 I HN -0.061 nan 8.210 nan 0.000 0.424 31 P HA 0.028 nan 4.420 nan 0.000 0.265 31 P C 0.338 177.710 177.300 0.119 0.000 1.193 31 P CA -0.034 63.120 63.100 0.091 0.000 0.765 31 P CB 1.295 33.083 31.700 0.146 0.000 0.823 32 K N 3.704 124.148 120.400 0.073 0.000 2.032 32 K HA -0.233 4.087 4.320 0.000 0.000 0.218 32 K C 1.809 178.436 176.600 0.045 0.000 1.054 32 K CA 2.283 58.600 56.287 0.050 0.000 0.941 32 K CB -0.587 31.930 32.500 0.028 0.000 0.720 32 K HN 0.552 nan 8.250 nan 0.000 0.449 33 E N -0.587 119.629 120.200 0.027 0.000 2.510 33 E HA -0.195 4.155 4.350 0.000 0.000 0.202 33 E C 0.848 177.372 176.600 -0.128 0.000 1.072 33 E CA 1.346 57.713 56.400 -0.055 0.000 0.883 33 E CB -0.481 29.158 29.700 -0.101 0.000 0.818 33 E HN 0.598 nan 8.360 nan 0.000 0.548 34 H N -0.256 118.814 119.070 0.001 0.000 2.648 34 H HA 0.363 4.920 4.556 0.000 0.000 0.265 34 H C 0.328 175.657 175.328 0.002 0.000 0.961 34 H CA -0.228 55.821 56.048 0.002 0.000 1.185 34 H CB 0.484 30.248 29.762 0.003 0.000 1.449 34 H HN -0.007 nan 8.280 nan 0.000 0.523 35 L N 1.658 122.941 121.223 0.100 0.000 2.380 35 L HA 0.160 4.500 4.340 0.000 0.000 0.273 35 L C 0.700 177.589 176.870 0.032 0.000 1.138 35 L CA -0.237 54.639 54.840 0.059 0.000 0.832 35 L CB 0.836 42.921 42.059 0.043 0.000 1.124 35 L HN 0.180 nan 8.230 nan 0.000 0.454 36 R N 2.329 122.846 120.500 0.028 0.000 2.401 36 R HA 0.019 4.359 4.340 0.000 0.000 0.299 36 R C 0.604 176.909 176.300 0.008 0.000 1.064 36 R CA 0.069 56.178 56.100 0.015 0.000 1.000 36 R CB 0.638 30.948 30.300 0.016 0.000 0.973 36 R HN 0.683 nan 8.270 nan 0.000 0.438 37 E N 2.371 122.571 120.200 -0.001 0.000 2.075 37 E HA -0.002 4.348 4.350 0.000 0.000 0.190 37 E C -0.189 176.406 176.600 -0.008 0.000 0.969 37 E CA 0.604 57.002 56.400 -0.004 0.000 0.815 37 E CB 0.480 30.175 29.700 -0.009 0.000 0.776 37 E HN 0.307 nan 8.360 nan 0.000 0.457 38 V N 3.867 123.772 119.914 -0.014 0.000 2.333 38 V HA 0.207 4.327 4.120 0.000 0.000 0.274 38 V C -2.282 173.801 176.094 -0.020 0.000 1.028 38 V CA -1.790 60.497 62.300 -0.022 0.000 0.851 38 V CB 0.824 32.626 31.823 -0.036 0.000 1.000 38 V HN 0.044 nan 8.190 nan 0.000 0.456 39 P HA 0.152 nan 4.420 nan 0.000 0.268 39 P C -2.368 174.925 177.300 -0.011 0.000 1.208 39 P CA -0.707 62.392 63.100 -0.002 0.000 0.777 39 P CB -0.123 31.581 31.700 0.008 0.000 0.875 40 P HA 0.135 nan 4.420 nan 0.000 0.271 40 P C -0.431 176.885 177.300 0.027 0.000 1.218 40 P CA -0.088 63.016 63.100 0.007 0.000 0.780 40 P CB 0.791 32.516 31.700 0.041 0.000 0.901 41 R N 1.626 122.127 120.500 0.002 0.000 4.496 41 R HA 0.222 4.562 4.340 0.000 0.000 0.211 41 R C -0.052 176.446 176.300 0.331 0.000 1.738 41 R CA -0.636 55.519 56.100 0.090 0.000 1.528 41 R CB -0.589 29.602 30.300 -0.181 0.000 1.414 41 R HN 0.352 nan 8.270 nan 0.000 0.812 42 L N 2.243 123.614 121.223 0.246 0.000 2.453 42 L HA 0.275 4.616 4.340 0.000 0.000 0.261 42 L C -1.523 175.477 176.870 0.218 0.000 1.179 42 L CA -2.254 52.748 54.840 0.271 0.000 0.813 42 L CB 0.107 42.253 42.059 0.146 0.000 1.110 42 L HN 0.229 nan 8.230 nan 0.000 0.466 43 P HA 0.055 nan 4.420 nan 0.000 0.269 43 P C -1.193 176.094 177.300 -0.023 0.000 1.215 43 P CA -0.213 62.850 63.100 -0.062 0.000 0.780 43 P CB 0.497 31.983 31.700 -0.355 0.000 0.898 44 E N 0.623 120.806 120.200 -0.028 0.000 2.593 44 E HA 0.351 4.701 4.350 0.000 0.000 0.232 44 E C -0.417 176.159 176.600 -0.040 0.000 1.026 44 E CA -0.663 55.728 56.400 -0.014 0.000 0.772 44 E CB 1.198 30.906 29.700 0.013 0.000 1.310 44 E HN 0.290 nan 8.360 nan 0.000 0.413 45 V N -0.926 118.956 119.914 -0.053 0.000 3.001 45 V HA 0.514 4.634 4.120 0.000 0.000 0.314 45 V C -0.182 175.894 176.094 -0.030 0.000 1.099 45 V CA -1.158 61.107 62.300 -0.058 0.000 0.989 45 V CB 2.145 33.908 31.823 -0.101 0.000 1.040 45 V HN 0.403 nan 8.190 nan 0.000 0.434 46 D N 0.673 121.060 120.400 -0.022 0.000 2.383 46 D HA 0.142 4.782 4.640 0.000 0.000 0.248 46 D C 0.644 176.946 176.300 0.002 0.000 1.170 46 D CA -0.226 53.770 54.000 -0.007 0.000 0.977 46 D CB 2.026 42.823 40.800 -0.006 0.000 1.120 46 D HN 0.800 nan 8.370 nan 0.000 0.481 47 E N -0.387 119.820 120.200 0.011 0.000 2.077 47 E HA -0.150 4.200 4.350 0.000 0.000 0.193 47 E C 2.057 178.677 176.600 0.033 0.000 0.989 47 E CA 0.414 56.828 56.400 0.023 0.000 0.800 47 E CB 0.035 29.747 29.700 0.020 0.000 0.746 47 E HN 0.473 nan 8.360 nan 0.000 0.452 48 L N 0.507 121.744 121.223 0.023 0.000 1.989 48 L HA -0.215 4.125 4.340 0.000 0.000 0.211 48 L C 2.406 179.295 176.870 0.032 0.000 1.071 48 L CA 1.826 56.682 54.840 0.027 0.000 0.749 48 L CB -0.518 41.550 42.059 0.016 0.000 0.890 48 L HN 0.266 nan 8.230 nan 0.000 0.431 49 T N 0.304 114.866 114.554 0.014 0.000 2.720 49 T HA -0.263 4.087 4.350 0.000 0.000 0.268 49 T C 1.731 176.452 174.700 0.035 0.000 1.037 49 T CA 1.750 63.851 62.100 0.001 0.000 1.144 49 T CB -0.361 68.485 68.868 -0.036 0.000 0.864 49 T HN 0.234 nan 8.240 nan 0.000 0.444 50 L N 1.103 122.357 121.223 0.053 0.000 2.012 50 L HA -0.092 4.248 4.340 0.000 0.000 0.210 50 L C 2.457 179.469 176.870 0.237 0.000 1.073 50 L CA 1.559 56.482 54.840 0.139 0.000 0.748 50 L CB -0.629 41.505 42.059 0.125 0.000 0.891 50 L HN 0.074 nan 8.230 nan 0.000 0.431 51 V N -0.111 119.896 119.914 0.156 0.000 2.295 51 V HA -0.293 3.827 4.120 0.000 0.000 0.246 51 V C 2.713 178.896 176.094 0.150 0.000 1.049 51 V CA 2.194 64.585 62.300 0.151 0.000 1.024 51 V CB -0.686 31.191 31.823 0.090 0.000 0.648 51 V HN 0.458 nan 8.190 nan 0.000 0.447 52 R N -0.986 119.580 120.500 0.110 0.000 2.096 52 R HA -0.196 4.144 4.340 0.000 0.000 0.235 52 R C 2.290 178.665 176.300 0.126 0.000 1.127 52 R CA 1.836 57.994 56.100 0.096 0.000 0.968 52 R CB -0.529 29.804 30.300 0.054 0.000 0.861 52 R HN 0.669 nan 8.270 nan 0.000 0.440 53 H N -0.062 119.010 119.070 0.004 0.000 2.256 53 H HA -0.170 4.386 4.556 0.000 0.000 0.299 53 H C 1.566 176.885 175.328 -0.014 0.000 1.071 53 H CA 2.012 58.020 56.048 -0.066 0.000 1.280 53 H CB -0.337 29.245 29.762 -0.301 0.000 1.370 53 H HN 0.133 nan 8.280 nan 0.000 0.490 54 Y N -0.103 120.268 120.300 0.118 0.000 2.293 54 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 54 Y C 2.852 178.750 175.900 -0.003 0.000 1.137 54 Y CA 1.616 59.734 58.100 0.030 0.000 1.202 54 Y CB -0.513 37.995 38.460 0.081 0.000 0.990 54 Y HN 0.286 nan 8.280 nan 0.000 0.537 55 T N -1.051 113.594 114.554 0.153 0.000 2.857 55 T HA -0.101 4.249 4.350 0.000 0.000 0.266 55 T C 2.278 177.000 174.700 0.035 0.000 1.048 55 T CA 1.243 63.397 62.100 0.088 0.000 1.139 55 T CB -0.762 68.158 68.868 0.087 0.000 0.874 55 T HN 0.552 nan 8.240 nan 0.000 0.455 56 G N 1.303 110.144 108.800 0.068 0.000 2.422 56 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 56 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 56 G C 1.489 176.184 174.900 -0.342 0.000 1.146 56 G CA 0.341 45.477 45.100 0.059 0.000 0.769 56 G HN 0.415 nan 8.290 nan 0.000 0.547 57 L N 1.412 122.409 121.223 -0.377 0.000 2.056 57 L HA -0.101 4.239 4.340 0.000 0.000 0.207 57 L C 3.348 180.075 176.870 -0.239 0.000 1.078 57 L CA 1.508 56.062 54.840 -0.476 0.000 0.749 57 L CB -0.453 41.414 42.059 -0.320 0.000 0.901 57 L HN 0.452 nan 8.230 nan 0.000 0.433 58 S N -0.036 115.604 115.700 -0.101 0.000 2.400 58 S HA -0.224 4.246 4.470 0.000 0.000 0.232 58 S C 1.975 176.538 174.600 -0.062 0.000 1.025 58 S CA 0.955 59.130 58.200 -0.042 0.000 0.993 58 S CB -0.397 62.808 63.200 0.009 0.000 0.808 58 S HN 0.380 nan 8.310 nan 0.000 0.478 59 R N 0.609 121.053 120.500 -0.094 0.000 2.307 59 R HA 0.248 4.588 4.340 0.000 0.000 0.199 59 R C 1.451 177.683 176.300 -0.114 0.000 1.000 59 R CA 0.516 56.568 56.100 -0.079 0.000 1.023 59 R CB -0.030 30.236 30.300 -0.058 0.000 0.908 59 R HN 0.379 nan 8.270 nan 0.000 0.473 60 R N -0.062 120.327 120.500 -0.185 0.000 2.609 60 R HA 0.127 4.467 4.340 0.000 0.000 0.326 60 R C -0.407 175.825 176.300 -0.112 0.000 1.090 60 R CA -0.127 55.861 56.100 -0.186 0.000 1.072 60 R CB 0.570 30.668 30.300 -0.338 0.000 1.330 60 R HN -0.070 nan 8.270 nan 0.000 0.572 61 Q N 0.544 120.306 119.800 -0.064 0.000 2.421 61 Q HA 0.443 4.783 4.340 0.000 0.000 0.280 61 Q C -1.311 174.707 176.000 0.031 0.000 1.085 61 Q CA -0.870 54.927 55.803 -0.009 0.000 0.807 61 Q CB 2.257 30.988 28.738 -0.010 0.000 1.405 61 Q HN 0.037 nan 8.270 nan 0.000 0.419 62 V N -0.352 119.613 119.914 0.086 0.000 3.001 62 V HA 1.115 5.236 4.120 0.000 0.000 0.314 62 V C -0.218 176.008 176.094 0.220 0.000 1.099 62 V CA 0.043 62.422 62.300 0.132 0.000 0.989 62 V CB 1.550 33.449 31.823 0.126 0.000 1.040 62 V HN 0.873 nan 8.190 nan 0.000 0.434 63 G N 0.273 109.216 108.800 0.237 0.000 2.663 63 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 63 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 63 G C 0.059 175.073 174.900 0.190 0.000 1.372 63 G CA 0.077 45.267 45.100 0.149 0.000 0.781 63 G HN 0.958 nan 8.290 nan 0.000 0.491 64 V N 0.324 120.243 119.914 0.009 0.000 2.469 64 V HA -0.124 3.996 4.120 0.000 0.000 0.251 64 V C 2.365 178.548 176.094 0.148 0.000 1.064 64 V CA 2.375 64.741 62.300 0.110 0.000 1.066 64 V CB -0.432 31.407 31.823 0.027 0.000 0.667 64 V HN 0.637 nan 8.190 nan 0.000 0.461 65 D N 0.095 120.566 120.400 0.117 0.000 2.309 65 D HA -0.104 4.536 4.640 0.000 0.000 0.212 65 D C 2.183 178.538 176.300 0.092 0.000 0.968 65 D CA 1.784 55.854 54.000 0.116 0.000 0.882 65 D CB 0.009 40.866 40.800 0.095 0.000 0.918 65 D HN 0.708 nan 8.370 nan 0.000 0.503 66 T N -5.030 109.586 114.554 0.104 0.000 2.987 66 T HA 0.173 4.524 4.350 0.000 0.000 0.248 66 T C 0.743 175.494 174.700 0.085 0.000 0.997 66 T CA -0.061 62.087 62.100 0.079 0.000 1.013 66 T CB 0.699 69.607 68.868 0.067 0.000 1.077 66 T HN -0.136 nan 8.240 nan 0.000 0.483 67 T N 1.991 116.630 114.554 0.141 0.000 2.903 67 T HA 0.556 4.906 4.350 0.000 0.000 0.299 67 T C -1.586 173.255 174.700 0.234 0.000 1.093 67 T CA -0.720 61.459 62.100 0.131 0.000 1.002 67 T CB 1.859 70.745 68.868 0.029 0.000 1.127 67 T HN 0.176 nan 8.240 nan 0.000 0.488 68 F N 2.808 122.796 119.950 0.064 0.000 2.541 68 F HA 0.356 4.883 4.527 0.000 0.000 0.378 68 F C -0.917 174.894 175.800 0.018 0.000 1.068 68 F CA -1.276 56.768 58.000 0.073 0.000 1.199 68 F CB -0.114 38.956 39.000 0.117 0.000 1.091 68 F HN 0.543 nan 8.300 nan 0.000 0.555 69 Y N 8.147 128.246 120.300 -0.335 0.000 2.915 69 Y HA 0.311 4.861 4.550 0.000 0.000 0.350 69 Y C -1.918 173.606 175.900 -0.626 0.000 1.061 69 Y CA -2.342 55.463 58.100 -0.491 0.000 1.179 69 Y CB 0.648 38.876 38.460 -0.388 0.000 1.180 69 Y HN 0.417 nan 8.280 nan 0.000 0.605 70 P HA 0.034 nan 4.420 nan 0.000 0.228 70 P C -0.568 176.531 177.300 -0.335 0.000 1.748 70 P CA 0.356 63.036 63.100 -0.700 0.000 0.909 70 P CB -0.268 30.748 31.700 -1.141 0.000 1.882 71 L N 0.664 121.779 121.223 -0.180 0.000 2.342 71 L HA 0.298 4.638 4.340 0.000 0.000 0.285 71 L C 1.461 178.278 176.870 -0.088 0.000 1.095 71 L CA -0.444 54.344 54.840 -0.087 0.000 0.843 71 L CB 0.262 42.303 42.059 -0.029 0.000 1.201 71 L HN 0.113 nan 8.230 nan 0.000 0.445 72 G N 1.215 109.959 108.800 -0.093 0.000 2.491 72 G HA2 0.194 4.154 3.960 0.000 0.000 0.238 72 G HA3 0.194 4.154 3.960 0.000 0.000 0.238 72 G C 0.721 175.627 174.900 0.010 0.000 1.277 72 G CA -0.013 45.039 45.100 -0.080 0.000 0.851 72 G HN 0.731 nan 8.290 nan 0.000 0.573 73 S N -0.649 115.073 115.700 0.036 0.000 3.228 73 S HA -0.239 4.231 4.470 0.000 0.000 0.282 73 S C 1.357 175.959 174.600 0.002 0.000 1.286 73 S CA 0.931 59.164 58.200 0.054 0.000 1.066 73 S CB -1.530 61.717 63.200 0.078 0.000 1.277 73 S HN 0.891 nan 8.310 nan 0.000 0.661 74 C N -0.341 118.964 119.300 0.009 0.000 3.637 74 C HA 0.304 4.764 4.460 0.000 0.000 0.439 74 C C 1.067 176.103 174.990 0.077 0.000 1.443 74 C CA 0.385 59.421 59.018 0.030 0.000 2.037 74 C CB -0.257 27.466 27.740 -0.028 0.000 2.957 74 C HN 0.726 nan 8.230 nan 0.000 0.669 75 T N 2.733 117.307 114.554 0.034 0.000 3.357 75 T HA -0.159 4.191 4.350 0.000 0.000 0.422 75 T C 0.038 174.770 174.700 0.054 0.000 0.768 75 T CA 0.636 62.761 62.100 0.042 0.000 2.153 75 T CB -0.948 67.928 68.868 0.013 0.000 1.688 75 T HN 0.426 nan 8.240 nan 0.000 0.659 76 M N 1.967 121.543 119.600 -0.041 0.000 3.596 76 M HA 0.121 4.602 4.480 0.000 0.000 0.212 76 M C 0.966 177.268 176.300 0.004 0.000 1.519 76 M CA 0.433 55.655 55.300 -0.131 0.000 1.670 76 M CB -0.866 31.574 32.600 -0.267 0.000 1.113 76 M HN 0.520 nan 8.290 nan 0.000 0.565 77 K N -0.016 120.413 120.400 0.048 0.000 2.109 77 K HA 0.300 4.621 4.320 0.000 0.000 0.243 77 K C -0.339 176.312 176.600 0.084 0.000 1.006 77 K CA -0.820 55.512 56.287 0.075 0.000 0.917 77 K CB 0.925 33.452 32.500 0.044 0.000 1.081 77 K HN 0.134 nan 8.250 nan 0.000 0.468 78 Y N 1.777 122.078 120.300 0.003 0.000 2.717 78 Y HA -0.025 4.525 4.550 0.000 0.000 0.330 78 Y C -0.978 174.891 175.900 -0.051 0.000 1.217 78 Y CA 0.035 58.128 58.100 -0.012 0.000 1.506 78 Y CB 0.045 38.504 38.460 -0.002 0.000 1.268 78 Y HN 0.632 nan 8.280 nan 0.000 0.561 79 N N 8.391 126.690 118.700 -0.668 0.000 2.589 79 N HA 0.248 4.988 4.740 0.000 0.000 0.232 79 N C -2.866 171.955 175.510 -1.148 0.000 1.015 79 N CA -1.558 51.103 53.050 -0.648 0.000 0.931 79 N CB 0.539 38.860 38.487 -0.278 0.000 1.150 79 N HN 0.416 nan 8.380 nan 0.000 0.512 80 P HA -0.038 nan 4.420 nan 0.000 0.262 80 P C 0.151 177.156 177.300 -0.491 0.000 1.182 80 P CA -0.078 62.445 63.100 -0.961 0.000 0.761 80 P CB 1.146 32.406 31.700 -0.733 0.000 0.795 81 K N 2.414 122.713 120.400 -0.168 0.000 2.280 81 K HA -0.131 4.189 4.320 0.000 0.000 0.202 81 K C 1.775 178.367 176.600 -0.014 0.000 1.047 81 K CA 0.848 57.113 56.287 -0.038 0.000 0.942 81 K CB -0.952 31.583 32.500 0.059 0.000 0.739 81 K HN 0.339 nan 8.250 nan 0.000 0.457 82 L N 0.437 121.641 121.223 -0.032 0.000 2.042 82 L HA -0.234 4.106 4.340 0.000 0.000 0.210 82 L C 1.623 178.596 176.870 0.170 0.000 1.076 82 L CA 1.945 56.825 54.840 0.066 0.000 0.749 82 L CB -0.495 41.615 42.059 0.086 0.000 0.893 82 L HN 0.384 nan 8.230 nan 0.000 0.432 83 H N -1.233 117.857 119.070 0.033 0.000 2.456 83 H HA -0.079 4.477 4.556 0.000 0.000 0.296 83 H C 1.797 177.137 175.328 0.020 0.000 1.079 83 H CA 0.710 56.776 56.048 0.030 0.000 1.322 83 H CB 0.239 29.994 29.762 -0.012 0.000 1.388 83 H HN 0.412 nan 8.280 nan 0.000 0.538 84 E N 0.877 121.148 120.200 0.120 0.000 2.107 84 E HA -0.145 4.205 4.350 0.000 0.000 0.191 84 E C 2.125 178.770 176.600 0.075 0.000 0.982 84 E CA 0.753 57.195 56.400 0.070 0.000 0.809 84 E CB -0.032 29.690 29.700 0.036 0.000 0.756 84 E HN 0.454 nan 8.360 nan 0.000 0.459 85 E N 1.088 121.338 120.200 0.084 0.000 2.106 85 E HA -0.041 4.309 4.350 0.000 0.000 0.192 85 E C 1.839 178.500 176.600 0.101 0.000 0.984 85 E CA 1.224 57.671 56.400 0.078 0.000 0.806 85 E CB -0.240 29.505 29.700 0.075 0.000 0.750 85 E HN 0.155 nan 8.360 nan 0.000 0.458 86 A N 0.789 123.695 122.820 0.143 0.000 1.902 86 A HA -0.026 4.294 4.320 0.000 0.000 0.217 86 A C 2.438 180.148 177.584 0.210 0.000 1.181 86 A CA 2.040 54.187 52.037 0.183 0.000 0.623 86 A CB -0.979 18.140 19.000 0.198 0.000 0.818 86 A HN 0.370 nan 8.150 nan 0.000 0.443 87 A N 0.671 123.574 122.820 0.139 0.000 1.898 87 A HA -0.152 4.168 4.320 0.000 0.000 0.216 87 A C 2.173 179.850 177.584 0.155 0.000 1.181 87 A CA 1.741 53.853 52.037 0.126 0.000 0.620 87 A CB -0.519 18.508 19.000 0.044 0.000 0.819 87 A HN 0.698 nan 8.150 nan 0.000 0.442 88 R N -0.848 119.709 120.500 0.095 0.000 2.241 88 R HA -0.024 4.316 4.340 0.000 0.000 0.224 88 R C 1.279 177.596 176.300 0.028 0.000 1.101 88 R CA 1.254 57.389 56.100 0.058 0.000 0.995 88 R CB -0.494 29.825 30.300 0.031 0.000 0.870 88 R HN 0.291 nan 8.270 nan 0.000 0.463 89 L N -0.025 121.208 121.223 0.016 0.000 2.291 89 L HA 0.072 4.412 4.340 0.000 0.000 0.214 89 L C 0.559 177.161 176.870 -0.446 0.000 1.120 89 L CA 1.406 56.113 54.840 -0.222 0.000 0.799 89 L CB -0.132 41.739 42.059 -0.313 0.000 0.925 89 L HN 0.211 nan 8.230 nan 0.000 0.446 90 F N -2.254 117.723 119.950 0.044 0.000 2.764 90 F HA 0.384 4.911 4.527 0.000 0.000 0.310 90 F C 1.675 177.528 175.800 0.088 0.000 1.124 90 F CA 0.164 58.224 58.000 0.100 0.000 1.252 90 F CB -0.808 38.359 39.000 0.279 0.000 1.010 90 F HN -0.076 nan 8.300 nan 0.000 0.518 91 A N -0.697 122.213 122.820 0.149 0.000 1.898 91 A HA -0.112 4.208 4.320 0.000 0.000 0.216 91 A C 1.214 178.827 177.584 0.049 0.000 1.181 91 A CA 1.340 53.432 52.037 0.091 0.000 0.620 91 A CB -0.328 18.699 19.000 0.044 0.000 0.819 91 A HN 0.133 nan 8.150 nan 0.000 0.442 92 D N 0.514 120.930 120.400 0.027 0.000 2.845 92 D HA 0.393 5.033 4.640 0.000 0.000 0.235 92 D C -0.792 175.514 176.300 0.011 0.000 1.158 92 D CA 0.404 54.408 54.000 0.008 0.000 0.990 92 D CB 0.055 40.852 40.800 -0.005 0.000 1.094 92 D HN 0.279 nan 8.370 nan 0.000 0.486 93 L N 0.683 121.908 121.223 0.003 0.000 2.385 93 L HA 0.266 4.606 4.340 0.000 0.000 0.273 93 L C -0.097 176.737 176.870 -0.060 0.000 0.990 93 L CA -0.837 53.993 54.840 -0.016 0.000 0.821 93 L CB 2.883 44.915 42.059 -0.045 0.000 1.279 93 L HN 0.157 nan 8.230 nan 0.000 0.412 94 H N 5.188 124.192 119.070 -0.110 0.000 2.488 94 H HA 0.277 4.833 4.556 0.000 0.000 0.322 94 H C -1.927 173.294 175.328 -0.178 0.000 1.078 94 H CA -1.833 54.118 56.048 -0.162 0.000 1.260 94 H CB 2.427 32.135 29.762 -0.091 0.000 1.425 94 H HN 0.362 nan 8.280 nan 0.000 0.471 95 P HA -0.156 nan 4.420 nan 0.000 0.221 95 P C 0.204 177.615 177.300 0.184 0.000 1.145 95 P CA 1.145 64.091 63.100 -0.257 0.000 0.795 95 P CB 0.191 31.291 31.700 -0.999 0.000 0.775 96 Y N 0.159 120.723 120.300 0.440 0.000 2.571 96 Y HA 0.195 4.745 4.550 0.000 0.000 0.275 96 Y C 1.546 177.539 175.900 0.154 0.000 1.179 96 Y CA -1.336 56.953 58.100 0.315 0.000 1.242 96 Y CB -0.974 37.651 38.460 0.276 0.000 1.126 96 Y HN 0.179 nan 8.280 nan 0.000 0.524 97 Q N 0.044 120.007 119.800 0.271 0.000 2.368 97 Q HA 0.112 4.452 4.340 0.000 0.000 0.237 97 Q C -0.428 175.635 176.000 0.106 0.000 0.987 97 Q CA -0.763 55.107 55.803 0.111 0.000 0.896 97 Q CB 0.832 29.616 28.738 0.077 0.000 1.241 97 Q HN 0.153 nan 8.270 nan 0.000 0.485 98 D N 2.643 123.078 120.400 0.059 0.000 2.586 98 D HA -0.047 4.593 4.640 0.000 0.000 0.234 98 D C -1.400 174.933 176.300 0.054 0.000 1.132 98 D CA -1.254 52.776 54.000 0.051 0.000 0.860 98 D CB 0.967 41.783 40.800 0.026 0.000 1.159 98 D HN 0.379 nan 8.370 nan 0.000 0.490 99 P HA -0.199 nan 4.420 nan 0.000 0.217 99 P C 0.905 178.236 177.300 0.051 0.000 1.148 99 P CA 1.083 64.218 63.100 0.058 0.000 0.828 99 P CB 0.150 31.896 31.700 0.077 0.000 0.783 100 R N -0.160 120.365 120.500 0.042 0.000 2.328 100 R HA -0.019 4.321 4.340 0.000 0.000 0.207 100 R C 1.682 178.001 176.300 0.031 0.000 1.056 100 R CA 1.621 57.742 56.100 0.035 0.000 1.016 100 R CB -0.694 29.619 30.300 0.020 0.000 0.872 100 R HN 0.368 nan 8.270 nan 0.000 0.471 101 T N -4.573 109.998 114.554 0.028 0.000 3.085 101 T HA 0.355 4.705 4.350 0.000 0.000 0.264 101 T C 0.898 175.609 174.700 0.017 0.000 1.019 101 T CA 0.064 62.177 62.100 0.021 0.000 0.910 101 T CB 1.102 69.979 68.868 0.015 0.000 1.059 101 T HN 0.081 nan 8.240 nan 0.000 0.542 102 A N 0.541 123.371 122.820 0.017 0.000 2.610 102 A HA 0.375 4.695 4.320 0.000 0.000 0.291 102 A C 1.898 179.475 177.584 -0.011 0.000 1.116 102 A CA -0.379 51.652 52.037 -0.010 0.000 0.963 102 A CB 0.020 18.999 19.000 -0.035 0.000 1.220 102 A HN 0.218 nan 8.150 nan 0.000 0.530 103 Q N 0.132 119.952 119.800 0.032 0.000 2.135 103 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 103 Q C 2.045 178.040 176.000 -0.007 0.000 0.981 103 Q CA 1.926 57.769 55.803 0.067 0.000 0.856 103 Q CB -0.561 28.251 28.738 0.123 0.000 0.902 103 Q HN 0.674 nan 8.270 nan 0.000 0.425 104 G N 0.621 109.431 108.800 0.016 0.000 2.418 104 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 104 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 104 G C 1.556 176.441 174.900 -0.025 0.000 1.158 104 G CA 1.264 46.381 45.100 0.028 0.000 0.771 104 G HN 0.469 nan 8.290 nan 0.000 0.545 105 A N 0.602 123.407 122.820 -0.026 0.000 1.873 105 A HA 0.133 4.454 4.320 0.000 0.000 0.215 105 A C 2.349 179.820 177.584 -0.189 0.000 1.186 105 A CA 1.236 53.185 52.037 -0.148 0.000 0.616 105 A CB -0.405 18.319 19.000 -0.460 0.000 0.823 105 A HN 0.255 nan 8.150 nan 0.000 0.442 106 L N 0.025 121.121 121.223 -0.213 0.000 2.083 106 L HA -0.149 4.191 4.340 0.000 0.000 0.209 106 L C 2.569 179.157 176.870 -0.470 0.000 1.083 106 L CA 2.250 56.958 54.840 -0.221 0.000 0.752 106 L CB -1.425 40.580 42.059 -0.089 0.000 0.899 106 L HN 0.619 nan 8.230 nan 0.000 0.433 107 R N 0.136 120.168 120.500 -0.781 0.000 2.081 107 R HA -0.193 4.147 4.340 0.000 0.000 0.235 107 R C 2.453 178.449 176.300 -0.507 0.000 1.131 107 R CA 1.448 56.787 56.100 -1.269 0.000 0.960 107 R CB -0.375 29.425 30.300 -0.833 0.000 0.856 107 R HN 0.321 nan 8.270 nan 0.000 0.436 108 L N 0.384 121.381 121.223 -0.376 0.000 2.046 108 L HA -0.161 4.179 4.340 0.000 0.000 0.208 108 L C 2.422 179.165 176.870 -0.212 0.000 1.077 108 L CA 1.555 56.143 54.840 -0.419 0.000 0.747 108 L CB -0.120 41.551 42.059 -0.647 0.000 0.896 108 L HN 0.351 nan 8.230 nan 0.000 0.432 109 M N -1.830 117.706 119.600 -0.106 0.000 2.080 109 M HA -0.276 4.204 4.480 0.000 0.000 0.260 109 M C 2.086 178.351 176.300 -0.058 0.000 1.068 109 M CA 2.290 57.568 55.300 -0.037 0.000 1.109 109 M CB -0.668 31.949 32.600 0.028 0.000 1.342 109 M HN 0.480 nan 8.290 nan 0.000 0.405 110 W N 1.766 122.924 121.300 -0.237 0.000 2.333 110 W HA -0.197 4.463 4.660 0.000 0.000 0.316 110 W C 2.123 178.516 176.519 -0.211 0.000 1.215 110 W CA 1.926 59.169 57.345 -0.171 0.000 1.278 110 W CB -0.321 29.095 29.460 -0.073 0.000 1.154 110 W HN 0.199 nan 8.180 nan 0.000 0.486 111 E N -0.131 119.988 120.200 -0.135 0.000 2.070 111 E HA -0.302 4.049 4.350 0.000 0.000 0.197 111 E C 2.021 178.005 176.600 -1.026 0.000 1.004 111 E CA 1.641 57.712 56.400 -0.547 0.000 0.805 111 E CB -0.848 28.809 29.700 -0.070 0.000 0.744 111 E HN 0.256 nan 8.360 nan 0.000 0.451 112 L N 1.028 121.991 121.223 -0.433 0.000 2.042 112 L HA -0.101 4.239 4.340 0.000 0.000 0.210 112 L C 2.244 178.890 176.870 -0.374 0.000 1.076 112 L CA 2.330 56.995 54.840 -0.292 0.000 0.749 112 L CB -0.982 41.032 42.059 -0.075 0.000 0.893 112 L HN 0.115 nan 8.230 nan 0.000 0.432 113 G N -1.285 107.286 108.800 -0.382 0.000 2.422 113 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 113 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 113 G C 1.428 176.071 174.900 -0.428 0.000 1.146 113 G CA 0.638 45.528 45.100 -0.351 0.000 0.769 113 G HN 0.430 nan 8.290 nan 0.000 0.547 114 E N 0.327 120.125 120.200 -0.671 0.000 2.072 114 E HA -0.096 4.254 4.350 0.000 0.000 0.191 114 E C 2.295 178.725 176.600 -0.284 0.000 0.985 114 E CA 0.808 56.848 56.400 -0.599 0.000 0.801 114 E CB -0.411 28.766 29.700 -0.872 0.000 0.750 114 E HN 0.550 nan 8.360 nan 0.000 0.452 115 Y N 0.890 121.037 120.300 -0.255 0.000 2.181 115 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 115 Y C 2.505 178.297 175.900 -0.179 0.000 1.146 115 Y CA 0.450 58.428 58.100 -0.204 0.000 1.164 115 Y CB -1.079 37.251 38.460 -0.217 0.000 0.982 115 Y HN -0.031 nan 8.280 nan 0.000 0.515 116 L N -0.222 120.962 121.223 -0.065 0.000 2.093 116 L HA -0.201 4.140 4.340 0.000 0.000 0.208 116 L C 2.314 179.138 176.870 -0.076 0.000 1.085 116 L CA 1.419 56.195 54.840 -0.105 0.000 0.755 116 L CB -0.487 41.462 42.059 -0.183 0.000 0.904 116 L HN 0.164 nan 8.230 nan 0.000 0.435 117 K N 0.063 120.400 120.400 -0.105 0.000 2.103 117 K HA -0.078 4.243 4.320 0.000 0.000 0.204 117 K C 2.269 178.832 176.600 -0.062 0.000 1.052 117 K CA 1.172 57.405 56.287 -0.089 0.000 0.945 117 K CB -0.174 32.254 32.500 -0.119 0.000 0.722 117 K HN 0.247 nan 8.250 nan 0.000 0.443 118 A N 1.271 124.058 122.820 -0.055 0.000 1.933 118 A HA -0.126 4.194 4.320 0.000 0.000 0.218 118 A C 2.024 179.590 177.584 -0.030 0.000 1.175 118 A CA 1.288 53.303 52.037 -0.036 0.000 0.628 118 A CB -0.498 18.491 19.000 -0.019 0.000 0.814 118 A HN 0.172 nan 8.150 nan 0.000 0.444 119 L N -1.734 119.480 121.223 -0.015 0.000 2.395 119 L HA -0.020 4.320 4.340 0.000 0.000 0.218 119 L C 2.472 179.339 176.870 -0.005 0.000 1.130 119 L CA 1.438 56.279 54.840 0.002 0.000 0.826 119 L CB 0.000 42.095 42.059 0.059 0.000 0.941 119 L HN 0.433 nan 8.230 nan 0.000 0.451 120 T N -1.752 112.788 114.554 -0.024 0.000 2.990 120 T HA 0.186 4.536 4.350 0.000 0.000 0.249 120 T C 1.162 175.822 174.700 -0.066 0.000 1.039 120 T CA 0.695 62.762 62.100 -0.055 0.000 1.036 120 T CB 0.265 69.103 68.868 -0.050 0.000 0.994 120 T HN 0.459 nan 8.240 nan 0.000 0.489 121 G N 2.161 110.933 108.800 -0.046 0.000 2.149 121 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 121 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 121 G C 0.006 174.889 174.900 -0.029 0.000 1.018 121 G CA 0.216 45.295 45.100 -0.034 0.000 0.728 121 G HN 0.402 nan 8.290 nan 0.000 0.508 122 M N -0.154 119.423 119.600 -0.039 0.000 2.573 122 M HA 0.424 4.904 4.480 0.000 0.000 0.309 122 M C 0.803 177.083 176.300 -0.034 0.000 1.202 122 M CA -0.637 54.643 55.300 -0.034 0.000 0.975 122 M CB 0.926 33.500 32.600 -0.043 0.000 1.600 122 M HN 0.021 nan 8.290 nan 0.000 0.479 123 D N 0.186 120.571 120.400 -0.026 0.000 2.388 123 D HA 0.324 4.964 4.640 0.000 0.000 0.208 123 D C 0.066 176.346 176.300 -0.032 0.000 1.035 123 D CA 0.484 54.471 54.000 -0.021 0.000 0.875 123 D CB 0.825 41.626 40.800 0.000 0.000 0.984 123 D HN 0.567 nan 8.370 nan 0.000 0.508 124 A N 0.409 123.205 122.820 -0.041 0.000 2.587 124 A HA 0.748 5.068 4.320 0.000 0.000 0.293 124 A C -1.417 176.134 177.584 -0.055 0.000 1.087 124 A CA -0.574 51.435 52.037 -0.046 0.000 0.692 124 A CB 2.129 21.107 19.000 -0.035 0.000 1.291 124 A HN 0.075 nan 8.150 nan 0.000 0.407 125 I N -0.050 120.482 120.570 -0.063 0.000 2.841 125 I HA 0.605 4.775 4.170 0.000 0.000 0.298 125 I C -0.932 175.150 176.117 -0.057 0.000 1.304 125 I CA -0.094 61.169 61.300 -0.062 0.000 1.019 125 I CB 2.465 40.410 38.000 -0.091 0.000 1.282 125 I HN 0.743 nan 8.210 nan 0.000 0.432 126 T N 6.509 121.039 114.554 -0.040 0.000 2.824 126 T HA 0.541 4.891 4.350 0.000 0.000 0.282 126 T C 0.071 174.755 174.700 -0.027 0.000 0.993 126 T CA -0.463 61.616 62.100 -0.035 0.000 0.967 126 T CB 0.980 69.832 68.868 -0.026 0.000 0.960 126 T HN 0.524 nan 8.240 nan 0.000 0.441 127 L N 3.928 125.139 121.223 -0.020 0.000 2.818 127 L HA 0.388 4.729 4.340 0.000 0.000 0.243 127 L C 2.096 178.981 176.870 0.025 0.000 1.185 127 L CA -0.091 54.743 54.840 -0.009 0.000 0.988 127 L CB 0.038 42.087 42.059 -0.018 0.000 1.292 127 L HN 0.729 nan 8.230 nan 0.000 0.519 128 E N 1.694 121.908 120.200 0.024 0.000 2.046 128 E HA -0.008 4.342 4.350 0.000 0.000 0.190 128 E C -1.372 175.251 176.600 0.039 0.000 0.982 128 E CA -0.041 56.386 56.400 0.045 0.000 0.800 128 E CB -0.338 29.383 29.700 0.034 0.000 0.756 128 E HN 0.200 nan 8.360 nan 0.000 0.449 129 P HA -0.094 nan 4.420 nan 0.000 0.264 129 P C -0.530 176.868 177.300 0.163 0.000 1.183 129 P CA 0.635 63.728 63.100 -0.012 0.000 0.763 129 P CB 1.240 32.847 31.700 -0.155 0.000 0.807 130 A N 2.484 125.535 122.820 0.385 0.000 2.206 130 A HA 0.411 4.731 4.320 0.000 0.000 0.211 130 A C 0.932 178.517 177.584 0.002 0.000 1.158 130 A CA 1.287 53.396 52.037 0.119 0.000 0.761 130 A CB -0.337 18.673 19.000 0.018 0.000 0.801 130 A HN 0.771 nan 8.150 nan 0.000 0.473 131 A N -3.407 119.449 122.820 0.059 0.000 2.515 131 A HA 0.542 4.862 4.320 0.000 0.000 0.292 131 A C 1.039 178.647 177.584 0.040 0.000 1.065 131 A CA 0.111 52.147 52.037 -0.002 0.000 0.641 131 A CB -0.612 18.338 19.000 -0.084 0.000 1.306 131 A HN 0.764 nan 8.150 nan 0.000 0.441 132 G N -0.018 108.823 108.800 0.069 0.000 2.459 132 G HA2 0.097 4.057 3.960 0.000 0.000 0.217 132 G HA3 0.097 4.057 3.960 0.000 0.000 0.217 132 G C 1.586 176.283 174.900 -0.338 0.000 1.183 132 G CA 2.007 47.000 45.100 -0.179 0.000 0.776 132 G HN 1.858 nan 8.290 nan 0.000 0.552 133 A N -0.451 122.311 122.820 -0.097 0.000 1.972 133 A HA -0.083 4.237 4.320 0.000 0.000 0.219 133 A C 2.057 179.648 177.584 0.012 0.000 1.169 133 A CA 1.840 53.855 52.037 -0.037 0.000 0.635 133 A CB -0.733 18.280 19.000 0.023 0.000 0.810 133 A HN 0.633 nan 8.150 nan 0.000 0.446 134 H N -1.054 117.956 119.070 -0.100 0.000 2.395 134 H HA -0.068 4.488 4.556 0.000 0.000 0.299 134 H C 2.305 177.591 175.328 -0.070 0.000 1.070 134 H CA 0.697 56.704 56.048 -0.068 0.000 1.356 134 H CB 0.007 29.737 29.762 -0.054 0.000 1.401 134 H HN 0.509 nan 8.280 nan 0.000 0.524 135 G N 0.273 109.027 108.800 -0.076 0.000 2.408 135 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 135 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 135 G C 1.463 176.363 174.900 -0.001 0.000 1.150 135 G CA 0.591 45.638 45.100 -0.088 0.000 0.776 135 G HN 0.465 nan 8.290 nan 0.000 0.542 136 E N -0.356 119.798 120.200 -0.077 0.000 2.051 136 E HA -0.121 4.229 4.350 0.000 0.000 0.192 136 E C 2.370 178.908 176.600 -0.104 0.000 0.991 136 E CA 0.876 57.251 56.400 -0.042 0.000 0.799 136 E CB -0.201 29.470 29.700 -0.048 0.000 0.748 136 E HN 0.332 nan 8.360 nan 0.000 0.449 137 L N 0.972 122.171 121.223 -0.040 0.000 2.083 137 L HA -0.150 4.190 4.340 0.000 0.000 0.209 137 L C 2.152 179.005 176.870 -0.028 0.000 1.083 137 L CA 1.841 56.671 54.840 -0.016 0.000 0.752 137 L CB -0.591 41.497 42.059 0.047 0.000 0.899 137 L HN 0.040 nan 8.230 nan 0.000 0.433 138 T N -0.709 113.813 114.554 -0.053 0.000 2.701 138 T HA -0.074 4.276 4.350 0.000 0.000 0.263 138 T C 1.685 176.402 174.700 0.028 0.000 1.040 138 T CA 1.249 63.323 62.100 -0.044 0.000 1.147 138 T CB -0.845 67.968 68.868 -0.091 0.000 0.865 138 T HN 0.565 nan 8.240 nan 0.000 0.426 139 G N 1.882 110.733 108.800 0.086 0.000 2.418 139 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 139 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 139 G C 1.448 176.386 174.900 0.063 0.000 1.158 139 G CA 0.497 45.704 45.100 0.178 0.000 0.771 139 G HN 0.368 nan 8.290 nan 0.000 0.545 140 I N 0.432 120.968 120.570 -0.057 0.000 2.252 140 I HA -0.048 4.122 4.170 0.000 0.000 0.245 140 I C 2.683 178.869 176.117 0.115 0.000 1.102 140 I CA 0.656 61.960 61.300 0.008 0.000 1.385 140 I CB -1.102 36.891 38.000 -0.011 0.000 1.064 140 I HN 0.058 nan 8.210 nan 0.000 0.414 141 L N 0.347 121.607 121.223 0.061 0.000 2.131 141 L HA -0.125 4.215 4.340 0.000 0.000 0.210 141 L C 2.460 179.360 176.870 0.051 0.000 1.092 141 L CA 1.537 56.406 54.840 0.048 0.000 0.759 141 L CB -0.668 41.404 42.059 0.021 0.000 0.903 141 L HN 0.136 nan 8.230 nan 0.000 0.435 142 I N -1.127 119.477 120.570 0.057 0.000 2.163 142 I HA -0.320 3.850 4.170 0.000 0.000 0.240 142 I C 2.340 178.441 176.117 -0.028 0.000 1.081 142 I CA 1.318 62.650 61.300 0.053 0.000 1.353 142 I CB -0.190 37.861 38.000 0.085 0.000 1.054 142 I HN 0.148 nan 8.210 nan 0.000 0.407 143 I N 0.431 121.010 120.570 0.014 0.000 2.264 143 I HA -0.336 3.834 4.170 0.000 0.000 0.248 143 I C 2.772 178.922 176.117 0.056 0.000 1.111 143 I CA 1.341 62.632 61.300 -0.015 0.000 1.382 143 I CB -0.406 37.628 38.000 0.056 0.000 1.060 143 I HN 0.234 nan 8.210 nan 0.000 0.418 144 R N 1.272 121.885 120.500 0.188 0.000 2.075 144 R HA -0.155 4.185 4.340 0.000 0.000 0.232 144 R C 2.334 178.665 176.300 0.051 0.000 1.126 144 R CA 1.538 57.789 56.100 0.252 0.000 0.963 144 R CB -0.233 30.145 30.300 0.130 0.000 0.858 144 R HN 0.329 nan 8.270 nan 0.000 0.435 145 A N 0.008 122.781 122.820 -0.078 0.000 1.969 145 A HA -0.191 4.129 4.320 0.000 0.000 0.218 145 A C 1.931 179.206 177.584 -0.515 0.000 1.169 145 A CA 1.113 53.033 52.037 -0.196 0.000 0.635 145 A CB -0.745 18.185 19.000 -0.116 0.000 0.810 145 A HN 0.630 nan 8.150 nan 0.000 0.445 146 Y N 0.395 120.190 120.300 -0.842 0.000 2.114 146 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 146 Y C 2.527 178.215 175.900 -0.353 0.000 1.143 146 Y CA 2.230 59.804 58.100 -0.876 0.000 1.135 146 Y CB -0.506 37.568 38.460 -0.644 0.000 0.980 146 Y HN 0.478 nan 8.280 nan 0.000 0.499 147 H N 0.402 119.375 119.070 -0.162 0.000 2.321 147 H HA -0.117 4.439 4.556 0.000 0.000 0.300 147 H C 2.063 177.309 175.328 -0.138 0.000 1.087 147 H CA 1.860 57.808 56.048 -0.167 0.000 1.319 147 H CB -0.355 29.423 29.762 0.026 0.000 1.379 147 H HN 0.572 nan 8.280 nan 0.000 0.501 148 E N 0.248 120.470 120.200 0.037 0.000 2.118 148 E HA -0.171 4.180 4.350 0.000 0.000 0.195 148 E C 1.421 178.014 176.600 -0.011 0.000 0.992 148 E CA 1.097 57.506 56.400 0.015 0.000 0.804 148 E CB -0.055 29.654 29.700 0.014 0.000 0.741 148 E HN 0.330 nan 8.360 nan 0.000 0.458 149 D N -0.064 120.307 120.400 -0.048 0.000 2.378 149 D HA -0.048 4.592 4.640 0.000 0.000 0.227 149 D C 0.811 177.094 176.300 -0.027 0.000 1.012 149 D CA 0.499 54.507 54.000 0.013 0.000 0.905 149 D CB 0.201 41.082 40.800 0.135 0.000 0.895 149 D HN -0.025 nan 8.370 nan 0.000 0.532 150 R N -1.537 118.915 120.500 -0.080 0.000 2.600 150 R HA 0.279 4.619 4.340 0.000 0.000 0.392 150 R C 0.967 177.248 176.300 -0.031 0.000 1.032 150 R CA 0.346 56.399 56.100 -0.079 0.000 1.139 150 R CB 0.954 31.147 30.300 -0.179 0.000 1.400 150 R HN 0.056 nan 8.270 nan 0.000 0.566 151 G N 1.907 110.700 108.800 -0.011 0.000 2.179 151 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 151 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 151 G C 0.305 175.208 174.900 0.006 0.000 1.010 151 G CA 0.566 45.667 45.100 0.002 0.000 0.736 151 G HN 0.491 nan 8.290 nan 0.000 0.513 152 E N -0.679 119.528 120.200 0.011 0.000 2.603 152 E HA 0.297 4.647 4.350 0.000 0.000 0.211 152 E C 2.136 178.747 176.600 0.018 0.000 0.995 152 E CA 0.186 56.589 56.400 0.006 0.000 0.990 152 E CB 0.414 30.110 29.700 -0.007 0.000 1.036 152 E HN 0.367 nan 8.360 nan 0.000 0.475 153 G N 1.508 110.334 108.800 0.042 0.000 2.498 153 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 153 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 153 G C 1.610 176.536 174.900 0.043 0.000 1.119 153 G CA 0.304 45.440 45.100 0.060 0.000 0.766 153 G HN 0.092 nan 8.290 nan 0.000 0.552 154 R N -0.114 120.402 120.500 0.027 0.000 2.223 154 R HA 0.033 4.373 4.340 0.000 0.000 0.198 154 R C 2.605 178.922 176.300 0.029 0.000 0.984 154 R CA 1.372 57.486 56.100 0.024 0.000 1.018 154 R CB 0.081 30.391 30.300 0.016 0.000 0.945 154 R HN 0.452 nan 8.270 nan 0.000 0.479 155 T N -1.761 112.806 114.554 0.021 0.000 3.021 155 T HA 0.176 4.526 4.350 0.000 0.000 0.245 155 T C 0.882 175.596 174.700 0.025 0.000 1.028 155 T CA -0.205 61.909 62.100 0.024 0.000 1.139 155 T CB 0.054 68.930 68.868 0.013 0.000 0.884 155 T HN -0.087 nan 8.240 nan 0.000 0.457 156 R N 2.512 122.992 120.500 -0.033 0.000 2.488 156 R HA 0.284 4.624 4.340 0.000 0.000 0.306 156 R C 0.591 176.945 176.300 0.090 0.000 1.271 156 R CA -0.017 56.021 56.100 -0.103 0.000 1.022 156 R CB -0.047 30.011 30.300 -0.403 0.000 1.054 156 R HN 0.351 nan 8.270 nan 0.000 0.500 157 R N 0.520 121.081 120.500 0.101 0.000 2.394 157 R HA 0.110 4.450 4.340 0.000 0.000 0.220 157 R C 0.729 177.145 176.300 0.193 0.000 0.887 157 R CA 0.231 56.461 56.100 0.217 0.000 1.034 157 R CB 0.569 30.955 30.300 0.144 0.000 1.179 157 R HN 0.372 nan 8.270 nan 0.000 0.561 158 V N -1.224 118.699 119.914 0.015 0.000 2.715 158 V HA 0.684 4.804 4.120 0.000 0.000 0.310 158 V C -0.270 175.708 176.094 -0.193 0.000 1.054 158 V CA -0.805 61.477 62.300 -0.031 0.000 0.928 158 V CB 2.644 34.489 31.823 0.037 0.000 1.007 158 V HN -0.243 nan 8.190 nan 0.000 0.437 159 V N 5.365 125.191 119.914 -0.147 0.000 2.513 159 V HA 0.525 4.645 4.120 0.000 0.000 0.299 159 V C -0.113 175.946 176.094 -0.059 0.000 1.035 159 V CA -0.538 61.666 62.300 -0.160 0.000 0.889 159 V CB 1.544 33.282 31.823 -0.143 0.000 0.988 159 V HN 0.851 nan 8.190 nan 0.000 0.440 160 L N 5.659 126.856 121.223 -0.043 0.000 2.307 160 L HA 0.804 5.144 4.340 0.000 0.000 0.284 160 L C -0.448 176.436 176.870 0.023 0.000 1.023 160 L CA -0.763 54.073 54.840 -0.007 0.000 0.810 160 L CB 1.798 43.850 42.059 -0.013 0.000 1.231 160 L HN 0.595 nan 8.230 nan 0.000 0.423 161 V N 1.220 121.154 119.914 0.033 0.000 2.876 161 V HA 0.702 4.822 4.120 0.000 0.000 0.312 161 V C -2.663 173.457 176.094 0.043 0.000 1.085 161 V CA -2.137 60.195 62.300 0.052 0.000 0.945 161 V CB 1.948 33.808 31.823 0.062 0.000 1.017 161 V HN 0.510 nan 8.190 nan 0.000 0.428 162 P HA 0.227 nan 4.420 nan 0.000 0.274 162 P C -0.186 177.125 177.300 0.020 0.000 1.237 162 P CA 0.159 63.272 63.100 0.022 0.000 0.793 162 P CB 0.904 32.612 31.700 0.013 0.000 0.977 163 D N -0.568 119.832 120.400 0.001 0.000 2.309 163 D HA -0.138 4.502 4.640 0.000 0.000 0.212 163 D C 1.270 177.557 176.300 -0.022 0.000 0.968 163 D CA 1.187 55.186 54.000 -0.001 0.000 0.882 163 D CB -0.894 39.902 40.800 -0.007 0.000 0.918 163 D HN 0.336 nan 8.370 nan 0.000 0.503 164 S N -1.204 114.469 115.700 -0.045 0.000 2.577 164 S HA 0.501 4.971 4.470 0.000 0.000 0.219 164 S C 0.980 175.576 174.600 -0.007 0.000 0.962 164 S CA -0.353 57.786 58.200 -0.101 0.000 0.921 164 S CB -0.181 62.933 63.200 -0.144 0.000 0.789 164 S HN 0.432 nan 8.310 nan 0.000 0.497 165 A N 2.331 125.199 122.820 0.080 0.000 2.406 165 A HA 0.287 4.607 4.320 0.000 0.000 0.243 165 A C 0.356 178.150 177.584 0.350 0.000 1.082 165 A CA -0.319 51.828 52.037 0.183 0.000 0.786 165 A CB -0.134 18.949 19.000 0.139 0.000 1.029 165 A HN 0.648 nan 8.150 nan 0.000 0.495 166 H N 0.709 119.961 119.070 0.303 0.000 2.629 166 H HA 0.162 4.718 4.556 0.000 0.000 0.357 166 H C 1.567 176.978 175.328 0.137 0.000 1.121 166 H CA 0.693 56.899 56.048 0.264 0.000 1.406 166 H CB 1.127 30.950 29.762 0.101 0.000 1.456 166 H HN 0.688 nan 8.280 nan 0.000 0.579 167 G N 2.254 110.768 108.800 -0.477 0.000 2.485 167 G HA2 -0.341 3.620 3.960 0.000 0.000 0.221 167 G HA3 -0.341 3.620 3.960 0.000 0.000 0.221 167 G C 1.689 176.528 174.900 -0.101 0.000 1.115 167 G CA 1.091 46.037 45.100 -0.257 0.000 0.751 167 G HN 0.672 nan 8.290 nan 0.000 0.567 168 S N 0.378 116.085 115.700 0.010 0.000 2.423 168 S HA -0.095 4.375 4.470 0.000 0.000 0.231 168 S C 1.867 176.544 174.600 0.128 0.000 1.014 168 S CA 1.278 59.572 58.200 0.157 0.000 0.965 168 S CB -0.524 62.865 63.200 0.315 0.000 0.785 168 S HN 0.636 nan 8.310 nan 0.000 0.495 169 N N 2.919 121.712 118.700 0.154 0.000 2.028 169 N HA -0.038 4.702 4.740 0.000 0.000 0.194 169 N C -0.896 174.650 175.510 0.060 0.000 1.050 169 N CA 1.536 54.651 53.050 0.107 0.000 0.848 169 N CB -0.822 37.745 38.487 0.135 0.000 1.038 169 N HN 0.454 nan 8.380 nan 0.000 0.423 170 P HA -0.071 nan 4.420 nan 0.000 0.218 170 P C 0.842 178.165 177.300 0.039 0.000 1.149 170 P CA 1.286 64.413 63.100 0.045 0.000 0.817 170 P CB 0.077 31.803 31.700 0.042 0.000 0.785 171 A N 0.015 122.856 122.820 0.034 0.000 1.933 171 A HA -0.121 4.200 4.320 0.000 0.000 0.218 171 A C 2.371 179.975 177.584 0.032 0.000 1.175 171 A CA 2.206 54.260 52.037 0.028 0.000 0.628 171 A CB -1.880 17.132 19.000 0.020 0.000 0.814 171 A HN 0.166 nan 8.150 nan 0.000 0.444 172 T N 0.247 114.821 114.554 0.034 0.000 2.746 172 T HA -0.020 4.330 4.350 0.000 0.000 0.267 172 T C 2.237 176.964 174.700 0.044 0.000 1.039 172 T CA 1.493 63.608 62.100 0.025 0.000 1.142 172 T CB -0.459 68.406 68.868 -0.006 0.000 0.866 172 T HN 0.608 nan 8.240 nan 0.000 0.444 173 A N 1.444 124.300 122.820 0.060 0.000 1.892 173 A HA -0.169 4.151 4.320 0.000 0.000 0.218 173 A C 2.608 180.266 177.584 0.123 0.000 1.188 173 A CA 2.293 54.406 52.037 0.127 0.000 0.631 173 A CB -1.017 18.044 19.000 0.102 0.000 0.822 173 A HN 0.468 nan 8.150 nan 0.000 0.447 174 S N -0.550 115.194 115.700 0.072 0.000 2.368 174 S HA -0.151 4.319 4.470 0.000 0.000 0.225 174 S C 1.986 176.601 174.600 0.024 0.000 1.030 174 S CA 1.754 59.983 58.200 0.047 0.000 0.999 174 S CB -0.409 62.812 63.200 0.034 0.000 0.844 174 S HN 0.573 nan 8.310 nan 0.000 0.459 175 M N 0.888 120.502 119.600 0.024 0.000 2.279 175 M HA -0.065 4.415 4.480 0.000 0.000 0.264 175 M C 1.965 178.261 176.300 -0.007 0.000 1.062 175 M CA 1.188 56.495 55.300 0.011 0.000 1.099 175 M CB -0.373 32.238 32.600 0.019 0.000 1.394 175 M HN 0.351 nan 8.290 nan 0.000 0.426 176 A N -0.451 122.367 122.820 -0.003 0.000 2.307 176 A HA 0.414 4.734 4.320 0.000 0.000 0.218 176 A C 1.543 179.004 177.584 -0.205 0.000 1.228 176 A CA 0.606 52.604 52.037 -0.065 0.000 0.857 176 A CB -0.706 18.308 19.000 0.024 0.000 0.897 176 A HN 0.628 nan 8.150 nan 0.000 0.495 177 G N -1.966 106.765 108.800 -0.114 0.000 2.153 177 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 177 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 177 G C -0.095 174.724 174.900 -0.135 0.000 0.994 177 G CA 0.576 45.595 45.100 -0.135 0.000 0.698 177 G HN 0.406 nan 8.290 nan 0.000 0.521 178 Y N 0.348 120.654 120.300 0.010 0.000 2.403 178 Y HA 0.584 5.134 4.550 0.000 0.000 0.323 178 Y C 1.086 176.994 175.900 0.013 0.000 1.226 178 Y CA -0.782 57.325 58.100 0.012 0.000 1.235 178 Y CB 0.867 39.334 38.460 0.012 0.000 1.248 178 Y HN 0.286 nan 8.280 nan 0.000 0.489 179 Q N 0.728 120.666 119.800 0.230 0.000 2.260 179 Q HA 0.563 4.903 4.340 0.000 0.000 0.242 179 Q C -1.287 174.770 176.000 0.094 0.000 0.932 179 Q CA -0.873 55.004 55.803 0.123 0.000 0.891 179 Q CB 2.293 31.090 28.738 0.099 0.000 1.222 179 Q HN 0.464 nan 8.270 nan 0.000 0.453 180 V N 2.150 122.103 119.914 0.065 0.000 2.588 180 V HA 0.513 4.633 4.120 0.000 0.000 0.304 180 V C -1.358 174.758 176.094 0.038 0.000 1.042 180 V CA -0.562 61.764 62.300 0.044 0.000 0.877 180 V CB 1.739 33.589 31.823 0.045 0.000 0.996 180 V HN 0.692 nan 8.190 nan 0.000 0.425 181 R N 4.322 124.840 120.500 0.030 0.000 2.494 181 R HA 0.497 4.837 4.340 0.000 0.000 0.305 181 R C -0.910 175.407 176.300 0.028 0.000 0.959 181 R CA -0.583 55.536 56.100 0.032 0.000 0.864 181 R CB 2.313 32.636 30.300 0.039 0.000 1.159 181 R HN 0.824 nan 8.270 nan 0.000 0.446 182 E N 4.934 125.152 120.200 0.029 0.000 2.134 182 E HA 0.220 4.570 4.350 0.000 0.000 0.278 182 E C -0.469 176.145 176.600 0.024 0.000 0.959 182 E CA -0.640 55.777 56.400 0.028 0.000 0.783 182 E CB 0.841 30.558 29.700 0.030 0.000 1.095 182 E HN 0.529 nan 8.360 nan 0.000 0.399 183 I N 2.512 123.095 120.570 0.021 0.000 2.396 183 I HA 0.562 4.732 4.170 0.000 0.000 0.292 183 I C -2.312 173.812 176.117 0.011 0.000 0.999 183 I CA -2.529 58.781 61.300 0.017 0.000 1.310 183 I CB 1.299 39.307 38.000 0.014 0.000 1.404 183 I HN 0.341 nan 8.210 nan 0.000 0.496 184 P HA 0.169 nan 4.420 nan 0.000 0.274 184 P C -0.644 176.654 177.300 -0.003 0.000 1.231 184 P CA -0.239 62.865 63.100 0.007 0.000 0.790 184 P CB 1.197 32.907 31.700 0.017 0.000 0.951 185 S N 0.306 115.995 115.700 -0.019 0.000 2.632 185 S HA 0.536 5.006 4.470 0.000 0.000 0.271 185 S C 0.934 175.529 174.600 -0.009 0.000 1.260 185 S CA -0.400 57.774 58.200 -0.042 0.000 1.010 185 S CB 0.878 64.003 63.200 -0.124 0.000 0.965 185 S HN 0.670 nan 8.310 nan 0.000 0.534 186 G N 1.505 110.302 108.800 -0.004 0.000 2.611 186 G HA2 0.287 4.248 3.960 0.000 0.000 0.273 186 G HA3 0.287 4.248 3.960 0.000 0.000 0.273 186 G C -1.434 173.514 174.900 0.081 0.000 1.305 186 G CA -0.969 44.151 45.100 0.033 0.000 1.010 186 G HN 0.515 nan 8.290 nan 0.000 0.509 187 P HA -0.001 nan 4.420 nan 0.000 0.226 187 P C 0.855 178.295 177.300 0.233 0.000 1.153 187 P CA 0.881 64.076 63.100 0.159 0.000 0.777 187 P CB 0.438 32.194 31.700 0.093 0.000 0.794 188 E N -0.882 119.421 120.200 0.172 0.000 2.447 188 E HA 0.122 4.472 4.350 0.000 0.000 0.195 188 E C 1.560 178.270 176.600 0.183 0.000 1.028 188 E CA 0.838 57.353 56.400 0.191 0.000 0.876 188 E CB -0.130 29.634 29.700 0.106 0.000 0.885 188 E HN 0.341 nan 8.360 nan 0.000 0.500 189 G N 1.610 110.395 108.800 -0.024 0.000 2.195 189 G HA2 -0.234 3.726 3.960 0.000 0.000 0.224 189 G HA3 -0.234 3.726 3.960 0.000 0.000 0.224 189 G C 0.272 175.040 174.900 -0.220 0.000 0.990 189 G CA 0.148 44.984 45.100 -0.440 0.000 0.639 189 G HN 0.300 nan 8.290 nan 0.000 0.514 190 E N -0.491 119.662 120.200 -0.079 0.000 2.330 190 E HA 0.568 4.918 4.350 0.000 0.000 0.256 190 E C 0.463 177.039 176.600 -0.039 0.000 1.146 190 E CA -0.744 55.630 56.400 -0.043 0.000 0.945 190 E CB 1.470 31.173 29.700 0.006 0.000 1.182 190 E HN 0.065 nan 8.360 nan 0.000 0.480 191 V N 1.791 121.691 119.914 -0.023 0.000 2.655 191 V HA -0.068 4.052 4.120 0.000 0.000 0.300 191 V C 0.077 176.169 176.094 -0.003 0.000 1.044 191 V CA 0.275 62.566 62.300 -0.014 0.000 1.095 191 V CB 0.760 32.578 31.823 -0.008 0.000 0.952 191 V HN 0.569 nan 8.190 nan 0.000 0.485 192 D N 4.389 124.789 120.400 -0.001 0.000 2.393 192 D HA 0.172 4.812 4.640 0.000 0.000 0.232 192 D C 1.055 177.360 176.300 0.008 0.000 1.192 192 D CA 0.026 54.031 54.000 0.008 0.000 0.882 192 D CB 0.814 41.621 40.800 0.011 0.000 1.038 192 D HN 0.448 nan 8.370 nan 0.000 0.499 193 L N 2.833 124.062 121.223 0.009 0.000 2.013 193 L HA -0.207 4.133 4.340 0.000 0.000 0.212 193 L C 2.166 179.041 176.870 0.008 0.000 1.073 193 L CA 1.025 55.869 54.840 0.007 0.000 0.753 193 L CB -0.288 41.776 42.059 0.008 0.000 0.890 193 L HN 0.375 nan 8.230 nan 0.000 0.432 194 E N 0.316 120.523 120.200 0.012 0.000 2.058 194 E HA -0.230 4.120 4.350 0.000 0.000 0.194 194 E C 2.282 178.891 176.600 0.014 0.000 0.997 194 E CA 1.593 58.001 56.400 0.013 0.000 0.801 194 E CB -0.379 29.330 29.700 0.015 0.000 0.746 194 E HN 0.502 nan 8.360 nan 0.000 0.450 195 A N 0.893 123.722 122.820 0.015 0.000 1.969 195 A HA -0.118 4.202 4.320 0.000 0.000 0.218 195 A C 2.209 179.802 177.584 0.015 0.000 1.169 195 A CA 1.100 53.146 52.037 0.016 0.000 0.635 195 A CB -0.424 18.585 19.000 0.016 0.000 0.810 195 A HN 0.233 nan 8.150 nan 0.000 0.445 196 L N -0.150 121.079 121.223 0.010 0.000 2.023 196 L HA -0.045 4.295 4.340 0.000 0.000 0.205 196 L C 2.104 178.977 176.870 0.004 0.000 1.073 196 L CA 2.166 57.009 54.840 0.004 0.000 0.745 196 L CB -0.577 41.481 42.059 -0.002 0.000 0.900 196 L HN 0.292 nan 8.230 nan 0.000 0.435 197 K N -0.766 119.637 120.400 0.006 0.000 2.211 197 K HA -0.202 4.118 4.320 0.000 0.000 0.204 197 K C 2.278 178.889 176.600 0.018 0.000 1.047 197 K CA 1.356 57.648 56.287 0.008 0.000 0.935 197 K CB -0.181 32.325 32.500 0.008 0.000 0.728 197 K HN 0.296 nan 8.250 nan 0.000 0.452 198 R N 0.801 121.314 120.500 0.022 0.000 2.115 198 R HA -0.086 4.254 4.340 0.000 0.000 0.226 198 R C 1.618 177.950 176.300 0.053 0.000 1.100 198 R CA 1.046 57.166 56.100 0.034 0.000 0.980 198 R CB 0.275 30.593 30.300 0.029 0.000 0.875 198 R HN 0.086 nan 8.270 nan 0.000 0.445 199 E N 0.498 120.723 120.200 0.043 0.000 2.170 199 E HA 0.008 4.358 4.350 0.000 0.000 0.191 199 E C 0.458 177.066 176.600 0.013 0.000 0.981 199 E CA 0.199 56.633 56.400 0.057 0.000 0.830 199 E CB 0.014 29.731 29.700 0.029 0.000 0.775 199 E HN 0.304 nan 8.360 nan 0.000 0.470 200 L N 0.851 122.060 121.223 -0.023 0.000 2.525 200 L HA 0.155 4.495 4.340 0.000 0.000 0.278 200 L C 0.903 177.728 176.870 -0.074 0.000 1.218 200 L CA 0.485 55.277 54.840 -0.080 0.000 0.878 200 L CB 0.272 42.305 42.059 -0.042 0.000 1.127 200 L HN 0.074 nan 8.230 nan 0.000 0.492 201 G N 2.691 111.361 108.800 -0.216 0.000 2.430 201 G HA2 0.267 4.227 3.960 0.000 0.000 0.300 201 G HA3 0.267 4.227 3.960 0.000 0.000 0.300 201 G C -2.650 172.154 174.900 -0.160 0.000 1.330 201 G CA -0.402 44.643 45.100 -0.091 0.000 0.813 201 G HN 0.339 nan 8.290 nan 0.000 0.487 202 P HA -0.050 nan 4.420 nan 0.000 0.234 202 P C 0.777 178.091 177.300 0.024 0.000 1.167 202 P CA 1.127 64.250 63.100 0.038 0.000 0.763 202 P CB -0.101 31.646 31.700 0.079 0.000 0.835 203 H N -1.714 117.328 119.070 -0.047 0.000 2.563 203 H HA 0.192 4.748 4.556 0.000 0.000 0.264 203 H C 0.282 175.564 175.328 -0.077 0.000 0.957 203 H CA -0.151 55.866 56.048 -0.051 0.000 1.173 203 H CB -0.714 29.033 29.762 -0.026 0.000 1.420 203 H HN -0.112 nan 8.280 nan 0.000 0.551 204 V N 2.097 121.741 119.914 -0.450 0.000 2.406 204 V HA 0.336 4.456 4.120 0.000 0.000 0.272 204 V C 1.292 177.228 176.094 -0.263 0.000 1.043 204 V CA 0.312 62.412 62.300 -0.333 0.000 0.915 204 V CB 1.102 32.721 31.823 -0.339 0.000 0.988 204 V HN 0.529 nan 8.190 nan 0.000 0.466 205 A N 4.215 126.857 122.820 -0.297 0.000 1.935 205 A HA 0.679 4.999 4.320 0.000 0.000 0.214 205 A C 1.028 178.613 177.584 0.002 0.000 1.178 205 A CA 1.114 52.995 52.037 -0.261 0.000 0.640 205 A CB 0.083 18.760 19.000 -0.539 0.000 0.825 205 A HN 1.285 nan 8.150 nan 0.000 0.447 206 A N -2.057 120.694 122.820 -0.115 0.000 2.566 206 A HA 0.578 4.898 4.320 0.000 0.000 0.290 206 A C -1.900 175.674 177.584 -0.016 0.000 1.071 206 A CA -0.414 51.615 52.037 -0.014 0.000 0.658 206 A CB 0.410 19.414 19.000 0.008 0.000 1.285 206 A HN 1.039 nan 8.150 nan 0.000 0.427 207 L N 0.873 122.131 121.223 0.058 0.000 2.372 207 L HA 0.770 5.110 4.340 0.000 0.000 0.274 207 L C -0.847 176.133 176.870 0.183 0.000 0.988 207 L CA -0.259 54.627 54.840 0.077 0.000 0.833 207 L CB 1.048 43.136 42.059 0.050 0.000 1.236 207 L HN 0.718 nan 8.230 nan 0.000 0.410 208 M N 6.476 126.181 119.600 0.175 0.000 2.157 208 M HA 0.542 5.022 4.480 0.000 0.000 0.354 208 M C -1.059 175.379 176.300 0.230 0.000 1.170 208 M CA -0.094 55.373 55.300 0.278 0.000 1.060 208 M CB 1.160 33.878 32.600 0.197 0.000 1.615 208 M HN 0.504 nan 8.290 nan 0.000 0.460 209 L N 1.813 123.194 121.223 0.264 0.000 2.415 209 L HA 0.676 5.016 4.340 0.000 0.000 0.256 209 L C -0.233 176.616 176.870 -0.035 0.000 1.010 209 L CA -0.885 54.057 54.840 0.171 0.000 0.826 209 L CB 2.843 45.080 42.059 0.298 0.000 1.405 209 L HN 0.662 nan 8.230 nan 0.000 0.410 210 T N -1.430 113.073 114.554 -0.084 0.000 2.855 210 T HA 0.598 4.948 4.350 0.000 0.000 0.281 210 T C -0.694 173.944 174.700 -0.103 0.000 1.007 210 T CA -0.741 61.194 62.100 -0.274 0.000 1.009 210 T CB 2.000 70.765 68.868 -0.172 0.000 0.983 210 T HN 0.456 nan 8.240 nan 0.000 0.455 211 N N 2.687 121.361 118.700 -0.044 0.000 2.571 211 N HA 0.460 5.200 4.740 0.000 0.000 0.286 211 N C -3.085 172.434 175.510 0.015 0.000 1.138 211 N CA -1.556 51.478 53.050 -0.026 0.000 0.859 211 N CB 1.806 40.294 38.487 0.001 0.000 1.414 211 N HN 0.317 nan 8.380 nan 0.000 0.529 212 P HA 0.073 nan 4.420 nan 0.000 0.270 212 P C -0.457 176.845 177.300 0.005 0.000 1.227 212 P CA -0.127 62.973 63.100 0.000 0.000 0.788 212 P CB 0.521 32.322 31.700 0.168 0.000 0.926 213 N N -1.291 117.412 118.700 0.005 0.000 2.364 213 N HA 0.080 4.820 4.740 0.000 0.000 0.264 213 N C 0.800 176.339 175.510 0.048 0.000 1.263 213 N CA -0.241 52.811 53.050 0.004 0.000 0.959 213 N CB -1.123 37.346 38.487 -0.031 0.000 1.204 213 N HN 0.375 nan 8.380 nan 0.000 0.550 214 T N -3.168 111.403 114.554 0.028 0.000 3.155 214 T HA 0.019 4.369 4.350 0.000 0.000 0.264 214 T C 1.118 175.804 174.700 -0.024 0.000 1.160 214 T CA 0.595 62.720 62.100 0.042 0.000 1.075 214 T CB -0.599 68.292 68.868 0.039 0.000 0.921 214 T HN 0.436 nan 8.240 nan 0.000 0.533 215 L N 0.255 121.458 121.223 -0.034 0.000 2.607 215 L HA 0.399 4.739 4.340 0.000 0.000 0.228 215 L C 1.995 178.893 176.870 0.046 0.000 1.123 215 L CA 0.298 55.125 54.840 -0.023 0.000 0.890 215 L CB -0.245 41.762 42.059 -0.086 0.000 1.103 215 L HN 0.551 nan 8.230 nan 0.000 0.468 216 G N 0.592 109.430 108.800 0.064 0.000 2.159 216 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 216 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 216 G C 0.149 175.145 174.900 0.160 0.000 0.977 216 G CA -0.051 45.116 45.100 0.112 0.000 0.652 216 G HN 0.232 nan 8.290 nan 0.000 0.531 217 L N -0.089 121.206 121.223 0.119 0.000 2.325 217 L HA 0.683 5.023 4.340 0.000 0.000 0.279 217 L C 0.513 177.468 176.870 0.142 0.000 1.054 217 L CA -1.252 53.667 54.840 0.131 0.000 0.804 217 L CB 1.130 43.240 42.059 0.085 0.000 1.200 217 L HN 0.107 nan 8.230 nan 0.000 0.436 218 F N 2.453 122.441 119.950 0.064 0.000 2.427 218 F HA 0.161 4.689 4.527 0.000 0.000 0.352 218 F C 0.742 176.577 175.800 0.058 0.000 1.100 218 F CA -0.445 57.594 58.000 0.064 0.000 1.191 218 F CB 0.710 39.739 39.000 0.049 0.000 1.128 218 F HN 0.390 nan 8.300 nan 0.000 0.533 219 E N 6.856 126.796 120.200 -0.433 0.000 1.858 219 E HA 0.030 4.380 4.350 0.000 0.000 0.267 219 E C 1.056 177.703 176.600 0.078 0.000 1.215 219 E CA 0.192 56.494 56.400 -0.163 0.000 0.952 219 E CB 0.219 29.794 29.700 -0.210 0.000 1.058 219 E HN 0.773 nan 8.360 nan 0.000 0.407 220 R N 1.333 122.005 120.500 0.286 0.000 2.159 220 R HA -0.079 4.261 4.340 0.000 0.000 0.237 220 R C 0.914 177.327 176.300 0.188 0.000 1.131 220 R CA 0.872 57.161 56.100 0.315 0.000 0.982 220 R CB 0.232 30.649 30.300 0.195 0.000 0.868 220 R HN 0.036 nan 8.270 nan 0.000 0.453 221 R N 0.480 121.044 120.500 0.107 0.000 2.586 221 R HA 0.074 4.414 4.340 0.000 0.000 0.306 221 R C 1.237 177.557 176.300 0.034 0.000 1.079 221 R CA -0.131 56.006 56.100 0.062 0.000 1.083 221 R CB -0.395 29.927 30.300 0.037 0.000 1.306 221 R HN 0.158 nan 8.270 nan 0.000 0.567 222 I N 0.691 121.290 120.570 0.049 0.000 2.208 222 I HA -0.245 3.925 4.170 0.000 0.000 0.245 222 I C 1.668 177.760 176.117 -0.042 0.000 1.097 222 I CA 1.562 62.853 61.300 -0.015 0.000 1.363 222 I CB 0.031 38.026 38.000 -0.009 0.000 1.051 222 I HN 0.158 nan 8.210 nan 0.000 0.413 223 L N -0.222 121.006 121.223 0.008 0.000 2.083 223 L HA -0.162 4.178 4.340 0.000 0.000 0.209 223 L C 2.535 179.387 176.870 -0.030 0.000 1.083 223 L CA 1.140 55.971 54.840 -0.015 0.000 0.752 223 L CB -0.819 41.250 42.059 0.017 0.000 0.899 223 L HN 0.249 nan 8.230 nan 0.000 0.433 224 E N 0.587 120.779 120.200 -0.013 0.000 2.072 224 E HA -0.170 4.180 4.350 0.000 0.000 0.191 224 E C 2.276 178.855 176.600 -0.035 0.000 0.985 224 E CA 1.196 57.587 56.400 -0.016 0.000 0.801 224 E CB -0.089 29.611 29.700 -0.001 0.000 0.750 224 E HN 0.484 nan 8.360 nan 0.000 0.452 225 I N 0.446 120.988 120.570 -0.047 0.000 2.264 225 I HA -0.276 3.895 4.170 0.000 0.000 0.248 225 I C 2.649 178.705 176.117 -0.102 0.000 1.111 225 I CA 1.043 62.302 61.300 -0.067 0.000 1.382 225 I CB -0.310 37.643 38.000 -0.077 0.000 1.060 225 I HN 0.037 nan 8.210 nan 0.000 0.418 226 S N 0.661 116.280 115.700 -0.136 0.000 2.355 226 S HA -0.214 4.256 4.470 0.000 0.000 0.222 226 S C 2.267 176.810 174.600 -0.094 0.000 1.031 226 S CA 1.314 59.416 58.200 -0.163 0.000 0.993 226 S CB -0.217 62.871 63.200 -0.185 0.000 0.859 226 S HN 0.323 nan 8.310 nan 0.000 0.453 227 R N 0.280 120.741 120.500 -0.064 0.000 2.083 227 R HA -0.036 4.304 4.340 0.000 0.000 0.237 227 R C 2.343 178.623 176.300 -0.033 0.000 1.137 227 R CA 1.698 57.774 56.100 -0.040 0.000 0.951 227 R CB -0.473 29.811 30.300 -0.027 0.000 0.851 227 R HN 0.453 nan 8.270 nan 0.000 0.434 228 L N -0.245 120.958 121.223 -0.034 0.000 2.046 228 L HA -0.270 4.070 4.340 0.000 0.000 0.208 228 L C 2.745 179.599 176.870 -0.027 0.000 1.077 228 L CA 1.213 56.038 54.840 -0.025 0.000 0.747 228 L CB -0.437 41.608 42.059 -0.024 0.000 0.896 228 L HN 0.390 nan 8.230 nan 0.000 0.432 229 C N -0.210 119.066 119.300 -0.039 0.000 2.429 229 C HA -0.139 4.321 4.460 0.000 0.000 0.277 229 C C 2.836 177.819 174.990 -0.012 0.000 1.262 229 C CA 0.592 59.591 59.018 -0.031 0.000 1.733 229 C CB -0.619 27.090 27.740 -0.051 0.000 2.010 229 C HN 0.417 nan 8.230 nan 0.000 0.483 230 K N 0.942 121.330 120.400 -0.021 0.000 2.032 230 K HA -0.215 4.105 4.320 0.000 0.000 0.209 230 K C 2.033 178.636 176.600 0.005 0.000 1.048 230 K CA 2.045 58.327 56.287 -0.009 0.000 0.927 230 K CB -0.383 32.102 32.500 -0.025 0.000 0.712 230 K HN 0.751 nan 8.250 nan 0.000 0.441 231 E N 0.442 120.641 120.200 -0.001 0.000 2.150 231 E HA -0.122 4.228 4.350 0.000 0.000 0.193 231 E C 1.631 178.238 176.600 0.012 0.000 0.985 231 E CA 1.097 57.500 56.400 0.005 0.000 0.814 231 E CB -0.108 29.593 29.700 0.001 0.000 0.752 231 E HN 0.219 nan 8.360 nan 0.000 0.466 232 A N 0.907 123.731 122.820 0.007 0.000 2.238 232 A HA 0.345 4.665 4.320 0.000 0.000 0.208 232 A C 1.883 179.480 177.584 0.023 0.000 1.177 232 A CA 0.584 52.623 52.037 0.004 0.000 0.804 232 A CB -0.501 18.487 19.000 -0.020 0.000 0.823 232 A HN 0.522 nan 8.150 nan 0.000 0.482 233 G N -1.194 107.637 108.800 0.051 0.000 2.153 233 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 233 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 233 G C 0.148 175.149 174.900 0.169 0.000 0.994 233 G CA 0.290 45.460 45.100 0.116 0.000 0.698 233 G HN 0.752 nan 8.290 nan 0.000 0.521 234 V N 1.571 121.541 119.914 0.093 0.000 2.498 234 V HA 0.361 4.481 4.120 0.000 0.000 0.279 234 V C 0.554 176.712 176.094 0.106 0.000 1.048 234 V CA -0.671 61.684 62.300 0.092 0.000 0.967 234 V CB 1.680 33.505 31.823 0.004 0.000 0.988 234 V HN 0.362 nan 8.190 nan 0.000 0.473 235 Q N 3.890 123.779 119.800 0.149 0.000 2.304 235 Q HA 0.349 4.689 4.340 0.000 0.000 0.260 235 Q C -0.450 175.614 176.000 0.107 0.000 0.965 235 Q CA -0.045 55.819 55.803 0.102 0.000 0.898 235 Q CB 1.463 30.241 28.738 0.067 0.000 1.196 235 Q HN 0.579 nan 8.270 nan 0.000 0.402 236 L N 4.325 125.605 121.223 0.095 0.000 2.259 236 L HA 0.240 4.580 4.340 0.000 0.000 0.288 236 L C -0.894 176.207 176.870 0.385 0.000 1.051 236 L CA -0.666 54.245 54.840 0.118 0.000 0.824 236 L CB 0.256 42.215 42.059 -0.167 0.000 1.206 236 L HN 0.598 nan 8.230 nan 0.000 0.429 237 Y N 4.807 125.294 120.300 0.311 0.000 2.313 237 Y HA 0.168 4.718 4.550 0.000 0.000 0.332 237 Y C -0.881 175.218 175.900 0.332 0.000 1.071 237 Y CA -0.238 58.042 58.100 0.300 0.000 1.169 237 Y CB 0.880 39.434 38.460 0.157 0.000 1.192 237 Y HN 0.444 nan 8.280 nan 0.000 0.487 238 Y N 6.606 126.418 120.300 -0.814 0.000 2.342 238 Y HA 0.257 4.807 4.550 0.000 0.000 0.338 238 Y C -0.530 174.772 175.900 -0.997 0.000 0.965 238 Y CA -1.110 56.342 58.100 -1.080 0.000 1.159 238 Y CB 0.504 38.118 38.460 -1.410 0.000 1.157 238 Y HN 0.639 nan 8.280 nan 0.000 0.486 239 D N 4.126 123.899 120.400 -1.046 0.000 2.339 239 D HA 0.149 4.789 4.640 0.000 0.000 0.241 239 D C 0.792 176.277 176.300 -1.358 0.000 1.183 239 D CA 0.137 53.619 54.000 -0.865 0.000 0.859 239 D CB 1.401 42.036 40.800 -0.275 0.000 1.067 239 D HN 0.977 nan 8.370 nan 0.000 0.484 240 G N 2.850 110.852 108.800 -1.329 0.000 3.124 240 G HA2 0.102 4.062 3.960 0.000 0.000 0.212 240 G HA3 0.102 4.062 3.960 0.000 0.000 0.212 240 G C 1.345 175.992 174.900 -0.423 0.000 1.181 240 G CA 0.456 45.078 45.100 -0.797 0.000 0.803 240 G HN 0.577 nan 8.290 nan 0.000 0.529 241 A N 1.445 124.042 122.820 -0.372 0.000 1.986 241 A HA -0.128 4.192 4.320 0.000 0.000 0.220 241 A C 1.852 179.339 177.584 -0.162 0.000 1.171 241 A CA 1.308 53.233 52.037 -0.187 0.000 0.640 241 A CB -0.123 18.796 19.000 -0.134 0.000 0.811 241 A HN 0.336 nan 8.150 nan 0.000 0.451 242 N N 0.141 118.706 118.700 -0.225 0.000 2.320 242 N HA 0.121 4.861 4.740 0.000 0.000 0.237 242 N C 0.908 176.213 175.510 -0.342 0.000 1.129 242 N CA -0.231 52.621 53.050 -0.330 0.000 0.854 242 N CB 0.614 38.957 38.487 -0.240 0.000 1.083 242 N HN 0.328 nan 8.380 nan 0.000 0.504 243 L N 0.697 121.805 121.223 -0.191 0.000 2.191 243 L HA -0.073 4.267 4.340 0.000 0.000 0.212 243 L C 1.563 178.358 176.870 -0.125 0.000 1.103 243 L CA 1.362 56.161 54.840 -0.068 0.000 0.769 243 L CB -0.634 41.428 42.059 0.005 0.000 0.908 243 L HN 0.125 nan 8.230 nan 0.000 0.438 244 N N 0.432 119.009 118.700 -0.205 0.000 2.272 244 N HA -0.163 4.577 4.740 0.000 0.000 0.185 244 N C 1.750 177.205 175.510 -0.091 0.000 1.014 244 N CA 1.511 54.470 53.050 -0.152 0.000 0.870 244 N CB 0.009 38.430 38.487 -0.110 0.000 0.975 244 N HN 0.405 nan 8.380 nan 0.000 0.433 245 A N 0.232 122.924 122.820 -0.213 0.000 2.015 245 A HA 0.015 4.335 4.320 0.000 0.000 0.219 245 A C 1.814 179.405 177.584 0.011 0.000 1.163 245 A CA 1.308 53.290 52.037 -0.092 0.000 0.646 245 A CB -0.557 18.329 19.000 -0.190 0.000 0.806 245 A HN 0.564 nan 8.150 nan 0.000 0.448 246 I N -5.317 115.287 120.570 0.057 0.000 4.225 246 I HA 0.348 4.518 4.170 0.000 0.000 0.327 246 I C -0.009 176.262 176.117 0.257 0.000 1.422 246 I CA -0.513 60.890 61.300 0.172 0.000 1.150 246 I CB -0.056 38.057 38.000 0.189 0.000 1.192 246 I HN -0.043 nan 8.210 nan 0.000 0.440 247 M N 2.820 122.526 119.600 0.177 0.000 2.323 247 M HA 0.040 4.520 4.480 0.000 0.000 0.386 247 M C 1.480 177.855 176.300 0.126 0.000 1.525 247 M CA 1.915 57.290 55.300 0.126 0.000 0.914 247 M CB -0.110 32.525 32.600 0.058 0.000 2.042 247 M HN 0.654 nan 8.290 nan 0.000 0.483 248 G N 2.649 111.454 108.800 0.008 0.000 2.189 248 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 248 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 248 G C 0.240 174.965 174.900 -0.291 0.000 0.975 248 G CA 0.667 45.664 45.100 -0.171 0.000 0.644 248 G HN 0.896 nan 8.290 nan 0.000 0.537 249 W N 0.111 121.397 121.300 -0.023 0.000 2.798 249 W HA 0.702 5.362 4.660 0.000 0.000 0.260 249 W C 1.206 177.710 176.519 -0.025 0.000 1.165 249 W CA 0.928 58.257 57.345 -0.028 0.000 1.501 249 W CB 0.509 29.951 29.460 -0.030 0.000 1.023 249 W HN 0.758 nan 8.180 nan 0.000 0.615 250 A N 0.503 123.454 122.820 0.218 0.000 2.515 250 A HA 0.825 5.145 4.320 0.000 0.000 0.298 250 A C -0.927 176.703 177.584 0.077 0.000 1.059 250 A CA -0.886 51.233 52.037 0.136 0.000 0.698 250 A CB 1.194 20.300 19.000 0.175 0.000 1.289 250 A HN 0.028 nan 8.150 nan 0.000 0.404 251 R N 2.298 122.817 120.500 0.032 0.000 2.494 251 R HA 0.416 4.756 4.340 0.000 0.000 0.305 251 R C -2.079 174.172 176.300 -0.081 0.000 0.959 251 R CA -1.915 54.163 56.100 -0.037 0.000 0.864 251 R CB 2.076 32.358 30.300 -0.031 0.000 1.159 251 R HN 0.503 nan 8.270 nan 0.000 0.446 252 P HA -0.190 nan 4.420 nan 0.000 0.218 252 P C 1.187 178.484 177.300 -0.005 0.000 1.148 252 P CA 1.460 64.360 63.100 -0.334 0.000 0.822 252 P CB 0.219 31.177 31.700 -1.236 0.000 0.784 253 G N 0.605 109.373 108.800 -0.053 0.000 2.422 253 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 253 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 253 G C 1.159 176.072 174.900 0.022 0.000 1.146 253 G CA 0.716 45.821 45.100 0.008 0.000 0.769 253 G HN 0.204 nan 8.290 nan 0.000 0.547 254 D N 0.097 120.507 120.400 0.016 0.000 2.347 254 D HA 0.052 4.692 4.640 0.000 0.000 0.215 254 D C 2.298 178.618 176.300 0.033 0.000 0.976 254 D CA 0.361 54.374 54.000 0.022 0.000 0.884 254 D CB 0.058 40.871 40.800 0.022 0.000 0.915 254 D HN 0.358 nan 8.370 nan 0.000 0.526 255 M N -0.989 118.644 119.600 0.054 0.000 2.541 255 M HA 0.146 4.626 4.480 0.000 0.000 0.252 255 M C 1.211 177.465 176.300 -0.077 0.000 1.125 255 M CA 0.608 55.935 55.300 0.045 0.000 1.091 255 M CB 0.817 33.507 32.600 0.150 0.000 1.420 255 M HN 0.115 nan 8.290 nan 0.000 0.486 256 G N 0.127 108.890 108.800 -0.061 0.000 2.184 256 G HA2 -0.198 3.762 3.960 0.000 0.000 0.206 256 G HA3 -0.198 3.762 3.960 0.000 0.000 0.206 256 G C -0.122 174.680 174.900 -0.163 0.000 0.995 256 G CA -0.770 44.256 45.100 -0.124 0.000 0.651 256 G HN 0.285 nan 8.290 nan 0.000 0.511 257 F N 2.086 122.005 119.950 -0.051 0.000 2.529 257 F HA 0.336 4.863 4.527 0.000 0.000 0.365 257 F C 1.502 177.284 175.800 -0.030 0.000 1.102 257 F CA 0.354 58.326 58.000 -0.047 0.000 1.271 257 F CB 0.749 39.681 39.000 -0.114 0.000 1.120 257 F HN 0.004 nan 8.300 nan 0.000 0.579 258 D N 1.293 121.797 120.400 0.173 0.000 2.216 258 D HA 0.004 4.644 4.640 0.000 0.000 0.208 258 D C 0.184 176.502 176.300 0.030 0.000 0.960 258 D CA 0.996 55.048 54.000 0.087 0.000 0.861 258 D CB 0.599 41.431 40.800 0.054 0.000 0.985 258 D HN 0.237 nan 8.370 nan 0.000 0.493 259 V N 0.782 120.745 119.914 0.081 0.000 2.876 259 V HA 0.519 4.639 4.120 0.000 0.000 0.312 259 V C -1.305 174.725 176.094 -0.106 0.000 1.085 259 V CA -0.528 61.794 62.300 0.036 0.000 0.945 259 V CB 2.499 34.423 31.823 0.168 0.000 1.017 259 V HN -0.189 nan 8.190 nan 0.000 0.428 260 V N 5.878 125.722 119.914 -0.116 0.000 2.971 260 V HA 0.625 4.745 4.120 0.000 0.000 0.309 260 V C -0.912 175.144 176.094 -0.063 0.000 1.130 260 V CA -0.542 61.648 62.300 -0.184 0.000 0.964 260 V CB 1.933 33.705 31.823 -0.084 0.000 1.029 260 V HN 1.135 nan 8.190 nan 0.000 0.427 261 H N 3.842 122.827 119.070 -0.141 0.000 2.717 261 H HA 0.828 5.384 4.556 0.000 0.000 0.366 261 H C -2.125 173.198 175.328 -0.010 0.000 1.132 261 H CA -0.957 55.080 56.048 -0.019 0.000 1.180 261 H CB 2.189 32.003 29.762 0.086 0.000 1.678 261 H HN 0.507 nan 8.280 nan 0.000 0.537 262 L N 2.276 123.653 121.223 0.257 0.000 2.323 262 L HA 0.348 4.688 4.340 0.000 0.000 0.265 262 L C -0.683 176.361 176.870 0.290 0.000 1.012 262 L CA -1.110 53.861 54.840 0.218 0.000 0.820 262 L CB 1.995 44.179 42.059 0.208 0.000 1.334 262 L HN 0.678 nan 8.230 nan 0.000 0.427 263 N N 1.514 120.333 118.700 0.198 0.000 2.564 263 N HA 0.292 5.032 4.740 0.000 0.000 0.248 263 N C 0.368 175.929 175.510 0.083 0.000 0.986 263 N CA -0.540 52.543 53.050 0.056 0.000 0.921 263 N CB 1.490 39.836 38.487 -0.236 0.000 1.136 263 N HN 0.409 nan 8.380 nan 0.000 0.509 264 L N 1.651 123.016 121.223 0.236 0.000 2.131 264 L HA -0.152 4.188 4.340 0.000 0.000 0.210 264 L C 2.194 179.139 176.870 0.125 0.000 1.092 264 L CA 1.505 56.516 54.840 0.285 0.000 0.759 264 L CB -0.819 41.327 42.059 0.145 0.000 0.903 264 L HN 0.732 nan 8.230 nan 0.000 0.435 265 H N -2.124 116.907 119.070 -0.065 0.000 2.553 265 H HA 0.118 4.674 4.556 0.000 0.000 0.269 265 H C 1.234 176.336 175.328 -0.377 0.000 1.011 265 H CA 0.344 56.248 56.048 -0.240 0.000 1.150 265 H CB 0.059 29.651 29.762 -0.283 0.000 1.339 265 H HN 0.362 nan 8.280 nan 0.000 0.604 266 K N 0.135 120.254 120.400 -0.469 0.000 2.506 266 K HA 0.124 4.444 4.320 0.000 0.000 0.237 266 K C 1.895 178.365 176.600 -0.216 0.000 1.276 266 K CA 0.598 56.686 56.287 -0.332 0.000 0.753 266 K CB 0.278 32.576 32.500 -0.336 0.000 1.627 266 K HN -0.024 nan 8.250 nan 0.000 0.397 267 T N 1.375 115.775 114.554 -0.257 0.000 2.788 267 T HA -0.056 4.294 4.350 0.000 0.000 0.268 267 T C 0.993 175.313 174.700 -0.632 0.000 1.044 267 T CA 1.333 63.161 62.100 -0.453 0.000 1.139 267 T CB -0.150 68.321 68.868 -0.662 0.000 0.867 267 T HN 0.056 nan 8.240 nan 0.000 0.454 268 F N 1.813 121.711 119.950 -0.088 0.000 2.713 268 F HA 0.255 4.782 4.527 0.000 0.000 0.294 268 F C 1.562 177.119 175.800 -0.405 0.000 1.152 268 F CA -0.006 57.910 58.000 -0.140 0.000 1.385 268 F CB -0.888 38.125 39.000 0.022 0.000 0.981 268 F HN 0.243 nan 8.300 nan 0.000 0.514 269 T N -3.769 110.575 114.554 -0.350 0.000 7.578 269 T HA -0.255 4.095 4.350 0.000 0.000 0.299 269 T C 0.254 174.876 174.700 -0.130 0.000 2.097 269 T CA 0.532 62.446 62.100 -0.309 0.000 3.248 269 T CB -2.671 65.907 68.868 -0.484 0.000 2.014 269 T HN -0.005 nan 8.240 nan 0.000 1.198 270 V N 4.836 124.709 119.914 -0.069 0.000 2.557 270 V HA 0.294 4.414 4.120 0.000 0.000 0.301 270 V C -1.170 174.876 176.094 -0.080 0.000 1.026 270 V CA -0.704 61.573 62.300 -0.039 0.000 1.137 270 V CB 0.217 32.040 31.823 -0.000 0.000 0.917 270 V HN 0.489 nan 8.190 nan 0.000 0.484 271 P HA 0.006 nan 4.420 nan 0.000 0.266 271 P C 0.072 177.348 177.300 -0.040 0.000 1.195 271 P CA 0.165 63.248 63.100 -0.027 0.000 0.768 271 P CB 0.542 32.229 31.700 -0.022 0.000 0.838 272 H N 2.028 121.067 119.070 -0.052 0.000 2.491 272 H HA 0.061 4.617 4.556 0.000 0.000 0.290 272 H C 1.742 177.039 175.328 -0.052 0.000 1.050 272 H CA 1.576 57.600 56.048 -0.039 0.000 1.309 272 H CB -0.728 28.973 29.762 -0.102 0.000 1.392 272 H HN 0.753 nan 8.280 nan 0.000 0.554 273 G N 0.214 109.044 108.800 0.049 0.000 2.379 273 G HA2 -0.235 3.725 3.960 0.000 0.000 0.297 273 G HA3 -0.235 3.725 3.960 0.000 0.000 0.297 273 G C 1.274 176.180 174.900 0.010 0.000 1.004 273 G CA 0.655 45.760 45.100 0.009 0.000 0.921 273 G HN 1.022 nan 8.290 nan 0.000 0.511 274 G N -2.079 106.728 108.800 0.011 0.000 2.168 274 G HA2 0.201 4.161 3.960 0.000 0.000 0.257 274 G HA3 0.201 4.161 3.960 0.000 0.000 0.257 274 G C 1.734 176.645 174.900 0.019 0.000 0.997 274 G CA 1.010 46.114 45.100 0.007 0.000 0.708 274 G HN 2.582 nan 8.290 nan 0.000 0.520 275 G N -2.797 106.020 108.800 0.028 0.000 3.302 275 G HA2 0.563 4.523 3.960 0.000 0.000 0.216 275 G HA3 0.563 4.523 3.960 0.000 0.000 0.216 275 G C 1.140 176.035 174.900 -0.008 0.000 1.008 275 G CA 1.147 46.261 45.100 0.022 0.000 0.852 275 G HN 2.486 nan 8.290 nan 0.000 0.485 276 G N -0.371 108.410 108.800 -0.032 0.000 2.317 276 G HA2 0.636 4.596 3.960 0.000 0.000 0.293 276 G HA3 0.636 4.596 3.960 0.000 0.000 0.293 276 G C -3.194 171.656 174.900 -0.083 0.000 1.287 276 G CA 0.308 45.349 45.100 -0.099 0.000 0.850 276 G HN 0.518 nan 8.290 nan 0.000 0.515 277 P HA 0.616 nan 4.420 nan 0.000 0.279 277 P C 0.238 177.378 177.300 -0.268 0.000 1.276 277 P CA 0.332 63.335 63.100 -0.162 0.000 0.801 277 P CB 2.026 33.660 31.700 -0.110 0.000 1.127 278 G N -0.916 107.650 108.800 -0.391 0.000 3.259 278 G HA2 0.559 4.520 3.960 0.000 0.000 0.178 278 G HA3 0.559 4.520 3.960 0.000 0.000 0.178 278 G C -1.233 173.523 174.900 -0.239 0.000 1.129 278 G CA -0.601 44.138 45.100 -0.601 0.000 0.816 278 G HN 0.659 nan 8.290 nan 0.000 0.634 279 S N -1.684 113.959 115.700 -0.095 0.000 2.582 279 S HA 0.524 4.994 4.470 0.000 0.000 0.287 279 S C -0.602 174.077 174.600 0.131 0.000 1.146 279 S CA 0.205 58.426 58.200 0.035 0.000 0.941 279 S CB 0.928 64.145 63.200 0.029 0.000 1.115 279 S HN 1.543 nan 8.310 nan 0.000 0.458 280 G N 4.666 113.521 108.800 0.092 0.000 4.487 280 G HA2 0.532 4.492 3.960 0.000 0.000 0.339 280 G HA3 0.532 4.492 3.960 0.000 0.000 0.339 280 G C -3.073 171.871 174.900 0.073 0.000 1.482 280 G CA -1.462 43.698 45.100 0.100 0.000 1.069 280 G HN 0.481 nan 8.290 nan 0.000 0.515 281 P HA 0.164 nan 4.420 nan 0.000 0.267 281 P C -0.187 177.153 177.300 0.065 0.000 1.201 281 P CA -0.014 63.104 63.100 0.029 0.000 0.775 281 P CB 1.498 33.186 31.700 -0.019 0.000 0.854 282 V N 2.784 122.722 119.914 0.040 0.000 2.443 282 V HA 0.607 4.727 4.120 0.000 0.000 0.293 282 V C 0.561 176.667 176.094 0.021 0.000 1.021 282 V CA -0.379 61.960 62.300 0.065 0.000 0.848 282 V CB 1.702 33.574 31.823 0.082 0.000 0.998 282 V HN 0.706 nan 8.190 nan 0.000 0.424 283 G N 3.184 111.990 108.800 0.010 0.000 2.400 283 G HA2 0.779 4.739 3.960 0.000 0.000 0.333 283 G HA3 0.779 4.739 3.960 0.000 0.000 0.333 283 G C -0.787 174.103 174.900 -0.017 0.000 1.143 283 G CA -0.500 44.588 45.100 -0.020 0.000 0.914 283 G HN 1.092 nan 8.290 nan 0.000 0.480 284 V N -1.633 118.262 119.914 -0.031 0.000 3.114 284 V HA 0.670 4.790 4.120 0.000 0.000 0.308 284 V C -0.581 175.476 176.094 -0.062 0.000 1.168 284 V CA -1.605 60.665 62.300 -0.049 0.000 1.015 284 V CB 2.004 33.792 31.823 -0.059 0.000 1.050 284 V HN 0.582 nan 8.190 nan 0.000 0.433 285 K N 1.283 121.628 120.400 -0.092 0.000 2.219 285 K HA 0.519 4.840 4.320 0.000 0.000 0.258 285 K C 1.549 178.113 176.600 -0.061 0.000 1.008 285 K CA 0.363 56.630 56.287 -0.034 0.000 0.928 285 K CB 1.463 34.005 32.500 0.071 0.000 0.983 285 K HN 1.068 nan 8.250 nan 0.000 0.484 286 A N 2.125 124.972 122.820 0.045 0.000 1.958 286 A HA -0.235 4.086 4.320 0.000 0.000 0.221 286 A C 1.706 179.331 177.584 0.069 0.000 1.178 286 A CA 2.060 54.128 52.037 0.051 0.000 0.642 286 A CB -0.949 18.098 19.000 0.078 0.000 0.816 286 A HN 0.859 nan 8.150 nan 0.000 0.453 287 H N -1.311 117.774 119.070 0.026 0.000 2.546 287 H HA 0.158 4.714 4.556 0.000 0.000 0.277 287 H C 1.376 176.780 175.328 0.126 0.000 1.004 287 H CA 1.204 57.299 56.048 0.078 0.000 1.231 287 H CB -0.432 29.383 29.762 0.088 0.000 1.382 287 H HN 0.489 nan 8.280 nan 0.000 0.580 288 L N 0.008 121.041 121.223 -0.317 0.000 2.664 288 L HA 0.325 4.665 4.340 0.000 0.000 0.233 288 L C 2.651 179.548 176.870 0.045 0.000 1.113 288 L CA 0.393 55.183 54.840 -0.083 0.000 0.896 288 L CB 0.040 41.902 42.059 -0.329 0.000 1.163 288 L HN 0.229 nan 8.230 nan 0.000 0.497 289 A N 1.943 124.731 122.820 -0.054 0.000 1.892 289 A HA -0.141 4.179 4.320 0.000 0.000 0.218 289 A C -0.034 177.483 177.584 -0.112 0.000 1.188 289 A CA 1.871 53.872 52.037 -0.059 0.000 0.631 289 A CB -1.759 17.211 19.000 -0.049 0.000 0.822 289 A HN 0.282 nan 8.150 nan 0.000 0.447 290 P HA -0.160 nan 4.420 nan 0.000 0.221 290 P C 0.441 177.498 177.300 -0.405 0.000 1.145 290 P CA 1.115 63.991 63.100 -0.373 0.000 0.795 290 P CB -0.292 31.099 31.700 -0.515 0.000 0.775 291 Y N -0.663 119.653 120.300 0.028 0.000 2.490 291 Y HA 0.192 4.742 4.550 0.000 0.000 0.281 291 Y C 1.644 177.553 175.900 0.015 0.000 1.174 291 Y CA -0.551 57.568 58.100 0.032 0.000 1.295 291 Y CB -0.979 37.510 38.460 0.047 0.000 1.062 291 Y HN -0.169 nan 8.280 nan 0.000 0.522 292 L N 4.102 125.372 121.223 0.078 0.000 2.514 292 L HA 0.018 4.358 4.340 0.000 0.000 0.280 292 L C -1.814 175.073 176.870 0.029 0.000 1.223 292 L CA -1.633 53.233 54.840 0.043 0.000 0.864 292 L CB 0.170 42.229 42.059 -0.001 0.000 1.118 292 L HN -0.040 nan 8.230 nan 0.000 0.494 293 P HA -0.007 nan 4.420 nan 0.000 0.269 293 P C -0.603 176.688 177.300 -0.014 0.000 1.215 293 P CA -0.113 62.995 63.100 0.013 0.000 0.780 293 P CB 1.314 33.010 31.700 -0.006 0.000 0.898 294 V N 3.381 123.293 119.914 -0.004 0.000 2.716 294 V HA 0.476 4.596 4.120 0.000 0.000 0.304 294 V C -2.071 173.954 176.094 -0.115 0.000 1.053 294 V CA -2.444 59.800 62.300 -0.092 0.000 0.984 294 V CB 1.530 33.358 31.823 0.008 0.000 1.021 294 V HN 0.608 nan 8.190 nan 0.000 0.467 295 P HA 0.434 nan 4.420 nan 0.000 0.285 295 P C -1.432 175.671 177.300 -0.327 0.000 1.280 295 P CA -0.655 62.033 63.100 -0.687 0.000 0.862 295 P CB 1.828 32.680 31.700 -1.412 0.000 1.153 296 L N 0.498 121.547 121.223 -0.291 0.000 2.334 296 L HA 0.487 4.827 4.340 0.000 0.000 0.272 296 L C 0.017 176.764 176.870 -0.204 0.000 1.020 296 L CA -1.388 53.345 54.840 -0.178 0.000 0.812 296 L CB 1.925 43.910 42.059 -0.124 0.000 1.264 296 L HN 0.071 nan 8.230 nan 0.000 0.439 297 V N 1.905 121.744 119.914 -0.125 0.000 2.383 297 V HA 0.318 4.438 4.120 0.000 0.000 0.275 297 V C -0.040 176.038 176.094 -0.027 0.000 1.036 297 V CA -0.579 61.660 62.300 -0.102 0.000 0.889 297 V CB 1.030 32.860 31.823 0.011 0.000 0.985 297 V HN 0.632 nan 8.190 nan 0.000 0.459 298 E N 3.401 123.401 120.200 -0.333 0.000 2.281 298 E HA 0.501 4.851 4.350 0.000 0.000 0.262 298 E C -0.627 175.702 176.600 -0.452 0.000 0.933 298 E CA -1.038 55.159 56.400 -0.340 0.000 0.809 298 E CB 2.560 31.896 29.700 -0.607 0.000 1.242 298 E HN 0.506 nan 8.360 nan 0.000 0.418 299 R N 0.605 120.842 120.500 -0.439 0.000 2.215 299 R HA 0.520 4.861 4.340 0.000 0.000 0.336 299 R C 0.061 176.156 176.300 -0.341 0.000 0.996 299 R CA -0.195 55.457 56.100 -0.747 0.000 0.847 299 R CB 0.465 30.021 30.300 -1.239 0.000 1.127 299 R HN 0.602 nan 8.270 nan 0.000 0.465 300 G N 1.630 110.321 108.800 -0.182 0.000 2.857 300 G HA2 0.122 4.082 3.960 0.000 0.000 0.217 300 G HA3 0.122 4.082 3.960 0.000 0.000 0.217 300 G C 0.049 174.849 174.900 -0.167 0.000 1.357 300 G CA -0.352 44.746 45.100 -0.002 0.000 1.033 300 G HN 0.573 nan 8.290 nan 0.000 0.571 301 E N 0.155 120.281 120.200 -0.124 0.000 2.033 301 E HA -0.044 4.306 4.350 0.000 0.000 0.189 301 E C 2.267 178.786 176.600 -0.135 0.000 0.979 301 E CA 1.118 57.441 56.400 -0.129 0.000 0.802 301 E CB -0.462 29.179 29.700 -0.099 0.000 0.763 301 E HN 0.503 nan 8.360 nan 0.000 0.449 302 E N 0.666 120.796 120.200 -0.117 0.000 2.110 302 E HA 0.072 4.423 4.350 0.000 0.000 0.193 302 E C 1.186 177.721 176.600 -0.108 0.000 0.988 302 E CA 1.211 57.555 56.400 -0.092 0.000 0.804 302 E CB -0.107 29.550 29.700 -0.072 0.000 0.745 302 E HN 0.315 nan 8.360 nan 0.000 0.458 303 G N -1.544 107.161 108.800 -0.157 0.000 2.455 303 G HA2 0.247 4.207 3.960 0.000 0.000 0.223 303 G HA3 0.247 4.207 3.960 0.000 0.000 0.223 303 G C -1.406 173.289 174.900 -0.341 0.000 1.226 303 G CA -0.915 44.017 45.100 -0.279 0.000 0.948 303 G HN 0.002 nan 8.290 nan 0.000 0.478 304 F N 1.127 121.043 119.950 -0.056 0.000 2.371 304 F HA 0.762 5.289 4.527 0.000 0.000 0.329 304 F C 0.386 176.217 175.800 0.052 0.000 1.107 304 F CA -0.178 57.765 58.000 -0.095 0.000 1.137 304 F CB 1.296 40.202 39.000 -0.156 0.000 1.214 304 F HN 0.665 nan 8.300 nan 0.000 0.536 305 Y N -0.653 119.687 120.300 0.068 0.000 2.638 305 Y HA 0.645 5.195 4.550 0.000 0.000 0.335 305 Y C -2.024 173.868 175.900 -0.012 0.000 1.155 305 Y CA -1.919 56.192 58.100 0.017 0.000 1.046 305 Y CB 0.674 39.134 38.460 0.000 0.000 1.303 305 Y HN 0.257 nan 8.280 nan 0.000 0.460 306 L N 3.160 124.432 121.223 0.083 0.000 2.283 306 L HA 0.258 4.598 4.340 0.000 0.000 0.287 306 L C -0.488 176.430 176.870 0.080 0.000 1.073 306 L CA 0.069 54.856 54.840 -0.089 0.000 0.822 306 L CB 0.178 42.155 42.059 -0.136 0.000 1.186 306 L HN 0.782 nan 8.230 nan 0.000 0.436 307 D N 2.417 122.748 120.400 -0.115 0.000 2.316 307 D HA 0.186 4.826 4.640 0.000 0.000 0.245 307 D C 0.394 176.619 176.300 -0.125 0.000 1.171 307 D CA 0.027 54.064 54.000 0.062 0.000 0.856 307 D CB 0.599 41.410 40.800 0.018 0.000 1.090 307 D HN 0.296 nan 8.370 nan 0.000 0.476 308 F N 0.942 120.960 119.950 0.112 0.000 2.720 308 F HA 0.158 4.685 4.527 0.000 0.000 0.301 308 F C 1.021 176.860 175.800 0.066 0.000 1.103 308 F CA -0.477 57.573 58.000 0.083 0.000 1.291 308 F CB 0.401 39.452 39.000 0.083 0.000 1.086 308 F HN 0.280 nan 8.300 nan 0.000 0.592 309 D N 1.994 122.527 120.400 0.221 0.000 2.545 309 D HA 0.118 4.758 4.640 0.000 0.000 0.227 309 D C -0.257 176.096 176.300 0.088 0.000 1.150 309 D CA 0.355 54.438 54.000 0.139 0.000 1.046 309 D CB -0.199 40.669 40.800 0.112 0.000 1.098 309 D HN 0.124 nan 8.370 nan 0.000 0.502 310 R N 3.611 124.158 120.500 0.078 0.000 2.625 310 R HA 0.179 4.519 4.340 0.000 0.000 0.286 310 R C -1.709 174.613 176.300 0.037 0.000 1.406 310 R CA -1.164 54.957 56.100 0.034 0.000 1.052 310 R CB 1.731 32.039 30.300 0.012 0.000 1.203 310 R HN 0.192 nan 8.270 nan 0.000 0.502 311 P HA -0.183 nan 4.420 nan 0.000 0.218 311 P C 0.205 177.526 177.300 0.035 0.000 1.148 311 P CA 1.278 64.398 63.100 0.032 0.000 0.822 311 P CB 0.416 32.130 31.700 0.024 0.000 0.784 312 K N -0.066 120.335 120.400 0.000 0.000 2.417 312 K HA 0.140 4.460 4.320 0.000 0.000 0.196 312 K C 0.983 177.637 176.600 0.090 0.000 1.023 312 K CA -0.190 56.116 56.287 0.032 0.000 1.122 312 K CB 0.103 32.531 32.500 -0.120 0.000 0.850 312 K HN 0.008 nan 8.250 nan 0.000 0.521 313 S N 1.473 117.208 115.700 0.060 0.000 2.558 313 S HA -0.003 4.467 4.470 0.000 0.000 0.288 313 S C 1.369 176.041 174.600 0.119 0.000 1.318 313 S CA -0.495 57.755 58.200 0.084 0.000 1.056 313 S CB 0.322 63.560 63.200 0.063 0.000 0.853 313 S HN 0.373 nan 8.310 nan 0.000 0.505 314 I N 2.428 123.073 120.570 0.125 0.000 2.756 314 I HA 0.311 4.481 4.170 0.000 0.000 0.262 314 I C 1.242 177.403 176.117 0.074 0.000 1.225 314 I CA 0.572 61.934 61.300 0.103 0.000 1.472 314 I CB -1.036 37.015 38.000 0.085 0.000 1.094 314 I HN 0.866 nan 8.210 nan 0.000 0.454 315 G N 1.299 110.144 108.800 0.075 0.000 2.545 315 G HA2 -0.093 3.867 3.960 0.000 0.000 0.211 315 G HA3 -0.093 3.867 3.960 0.000 0.000 0.211 315 G C -0.551 174.392 174.900 0.071 0.000 1.167 315 G CA -0.476 44.669 45.100 0.075 0.000 1.151 315 G HN 0.350 nan 8.290 nan 0.000 0.581 316 R N 0.083 120.621 120.500 0.063 0.000 2.534 316 R HA 0.541 4.881 4.340 0.000 0.000 0.301 316 R C 1.158 177.479 176.300 0.035 0.000 0.961 316 R CA -0.006 56.129 56.100 0.057 0.000 0.871 316 R CB 1.917 32.260 30.300 0.073 0.000 1.170 316 R HN 0.919 nan 8.270 nan 0.000 0.446 317 V N 0.085 120.007 119.914 0.013 0.000 3.644 317 V HA 0.302 4.422 4.120 0.000 0.000 0.267 317 V C 0.050 176.230 176.094 0.143 0.000 1.277 317 V CA 0.255 62.558 62.300 0.006 0.000 1.096 317 V CB -0.610 31.078 31.823 -0.224 0.000 0.828 317 V HN 0.769 nan 8.190 nan 0.000 0.446 318 R N -1.314 119.242 120.500 0.093 0.000 2.774 318 R HA 0.542 4.882 4.340 0.000 0.000 0.279 318 R C -0.643 175.632 176.300 -0.042 0.000 1.022 318 R CA 0.194 56.342 56.100 0.079 0.000 0.855 318 R CB 0.518 30.939 30.300 0.200 0.000 1.279 318 R HN -0.031 nan 8.270 nan 0.000 0.485 319 S N 0.591 116.189 115.700 -0.170 0.000 2.579 319 S HA 0.540 5.010 4.470 0.000 0.000 0.275 319 S C -0.168 174.158 174.600 -0.457 0.000 1.345 319 S CA 0.264 58.177 58.200 -0.479 0.000 1.031 319 S CB -0.341 62.382 63.200 -0.795 0.000 0.892 319 S HN 0.432 nan 8.310 nan 0.000 0.529 320 F N 0.960 120.806 119.950 -0.175 0.000 2.183 320 F HA -0.300 4.228 4.527 0.000 0.000 0.318 320 F C 0.748 176.305 175.800 -0.405 0.000 0.302 320 F CA 1.440 59.113 58.000 -0.544 0.000 0.912 320 F CB -1.566 37.041 39.000 -0.656 0.000 4.134 320 F HN 0.721 nan 8.300 nan 0.000 0.138 321 Y N 0.457 120.915 120.300 0.264 0.000 2.453 321 Y HA 0.591 5.141 4.550 0.000 0.000 0.247 321 Y C 0.990 176.946 175.900 0.095 0.000 1.124 321 Y CA -0.233 57.945 58.100 0.129 0.000 1.243 321 Y CB 0.443 38.954 38.460 0.085 0.000 1.213 321 Y HN 0.976 nan 8.280 nan 0.000 0.523 322 G N 0.230 109.138 108.800 0.181 0.000 2.339 322 G HA2 -0.121 3.839 3.960 0.000 0.000 0.381 322 G HA3 -0.121 3.839 3.960 0.000 0.000 0.381 322 G C -1.332 173.646 174.900 0.129 0.000 1.400 322 G CA -1.293 43.889 45.100 0.137 0.000 1.002 322 G HN -0.037 nan 8.290 nan 0.000 0.633 323 N N 0.895 119.643 118.700 0.080 0.000 2.971 323 N HA 0.154 4.894 4.740 0.000 0.000 0.294 323 N C 1.260 176.796 175.510 0.042 0.000 1.210 323 N CA -0.253 52.828 53.050 0.051 0.000 1.157 323 N CB -0.042 38.445 38.487 -0.000 0.000 1.450 323 N HN 0.499 nan 8.380 nan 0.000 0.527 324 F N 1.728 121.651 119.950 -0.043 0.000 2.063 324 F HA -0.300 4.227 4.527 0.000 0.000 0.298 324 F C 1.675 177.408 175.800 -0.112 0.000 1.105 324 F CA 1.517 59.469 58.000 -0.080 0.000 1.215 324 F CB -0.015 38.939 39.000 -0.077 0.000 0.972 324 F HN 0.239 nan 8.300 nan 0.000 0.483 325 L N 0.223 121.337 121.223 -0.181 0.000 2.189 325 L HA -0.187 4.153 4.340 0.000 0.000 0.214 325 L C 2.605 179.317 176.870 -0.264 0.000 1.097 325 L CA 1.837 56.528 54.840 -0.249 0.000 0.764 325 L CB -1.901 40.132 42.059 -0.044 0.000 0.900 325 L HN 0.330 nan 8.230 nan 0.000 0.436 326 A N -1.279 121.423 122.820 -0.197 0.000 1.970 326 A HA -0.038 4.282 4.320 0.000 0.000 0.216 326 A C 2.234 179.697 177.584 -0.202 0.000 1.170 326 A CA 0.759 52.706 52.037 -0.150 0.000 0.645 326 A CB -0.431 18.515 19.000 -0.089 0.000 0.816 326 A HN 0.377 nan 8.150 nan 0.000 0.447 327 L N -0.331 120.719 121.223 -0.287 0.000 2.131 327 L HA -0.152 4.188 4.340 0.000 0.000 0.210 327 L C 2.404 179.058 176.870 -0.360 0.000 1.092 327 L CA 0.920 55.581 54.840 -0.298 0.000 0.759 327 L CB -0.738 41.131 42.059 -0.317 0.000 0.903 327 L HN 0.220 nan 8.230 nan 0.000 0.435 328 V N -0.291 119.275 119.914 -0.580 0.000 2.343 328 V HA -0.223 3.897 4.120 0.000 0.000 0.247 328 V C 2.745 178.703 176.094 -0.225 0.000 1.051 328 V CA 1.468 63.453 62.300 -0.525 0.000 1.036 328 V CB -0.623 30.804 31.823 -0.659 0.000 0.654 328 V HN 0.424 nan 8.190 nan 0.000 0.451 329 R N 0.764 121.130 120.500 -0.223 0.000 2.080 329 R HA -0.149 4.191 4.340 0.000 0.000 0.236 329 R C 2.444 178.554 176.300 -0.316 0.000 1.137 329 R CA 1.826 57.770 56.100 -0.260 0.000 0.943 329 R CB -1.367 28.854 30.300 -0.132 0.000 0.846 329 R HN 0.527 nan 8.270 nan 0.000 0.431 330 A N 0.240 122.985 122.820 -0.125 0.000 1.933 330 A HA -0.192 4.128 4.320 0.000 0.000 0.218 330 A C 2.113 179.735 177.584 0.063 0.000 1.175 330 A CA 1.336 53.369 52.037 -0.006 0.000 0.628 330 A CB -0.923 18.024 19.000 -0.088 0.000 0.814 330 A HN 0.595 nan 8.150 nan 0.000 0.444 331 W N 0.620 121.832 121.300 -0.146 0.000 2.358 331 W HA -0.139 4.521 4.660 0.000 0.000 0.303 331 W C 2.417 178.911 176.519 -0.041 0.000 1.208 331 W CA 2.294 59.608 57.345 -0.053 0.000 1.274 331 W CB -0.113 29.279 29.460 -0.112 0.000 1.138 331 W HN 0.356 nan 8.180 nan 0.000 0.515 332 A N -0.510 122.489 122.820 0.299 0.000 1.902 332 A HA -0.278 4.042 4.320 0.000 0.000 0.217 332 A C 1.843 179.451 177.584 0.039 0.000 1.181 332 A CA 1.767 53.909 52.037 0.174 0.000 0.623 332 A CB -1.658 17.375 19.000 0.055 0.000 0.818 332 A HN 0.571 nan 8.150 nan 0.000 0.443 333 Y N 0.576 120.769 120.300 -0.178 0.000 2.128 333 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 333 Y C 2.019 177.907 175.900 -0.021 0.000 1.154 333 Y CA 1.642 59.769 58.100 0.046 0.000 1.149 333 Y CB -0.376 38.156 38.460 0.120 0.000 0.976 333 Y HN 0.286 nan 8.280 nan 0.000 0.505 334 I N -0.347 120.138 120.570 -0.142 0.000 2.202 334 I HA -0.279 3.891 4.170 0.000 0.000 0.242 334 I C 2.240 178.065 176.117 -0.487 0.000 1.091 334 I CA 1.100 62.189 61.300 -0.352 0.000 1.368 334 I CB -0.379 37.433 38.000 -0.312 0.000 1.058 334 I HN 0.051 nan 8.210 nan 0.000 0.410 335 R N 0.419 120.562 120.500 -0.595 0.000 2.241 335 R HA -0.055 4.285 4.340 0.000 0.000 0.224 335 R C 2.039 178.136 176.300 -0.339 0.000 1.101 335 R CA 1.047 56.773 56.100 -0.623 0.000 0.995 335 R CB -1.059 28.651 30.300 -0.984 0.000 0.870 335 R HN 0.391 nan 8.270 nan 0.000 0.463 336 T N 0.740 115.157 114.554 -0.228 0.000 2.866 336 T HA 0.026 4.376 4.350 0.000 0.000 0.250 336 T C 1.735 176.342 174.700 -0.156 0.000 1.033 336 T CA 0.455 62.490 62.100 -0.110 0.000 1.145 336 T CB -0.000 68.888 68.868 0.033 0.000 0.866 336 T HN -0.015 nan 8.240 nan 0.000 0.434 337 L N 0.715 121.788 121.223 -0.250 0.000 2.179 337 L HA 0.313 4.653 4.340 0.000 0.000 0.208 337 L C 1.616 178.342 176.870 -0.240 0.000 1.096 337 L CA 1.069 55.755 54.840 -0.256 0.000 0.779 337 L CB -1.306 40.515 42.059 -0.396 0.000 0.922 337 L HN 0.534 nan 8.230 nan 0.000 0.443 338 G N -0.898 107.727 108.800 -0.291 0.000 2.804 338 G HA2 -0.322 3.639 3.960 0.000 0.000 0.230 338 G HA3 -0.322 3.639 3.960 0.000 0.000 0.230 338 G C 0.506 175.258 174.900 -0.248 0.000 1.386 338 G CA 0.030 44.965 45.100 -0.274 0.000 0.875 338 G HN 0.244 nan 8.290 nan 0.000 0.557 339 L N -0.107 120.981 121.223 -0.224 0.000 2.017 339 L HA 0.063 4.403 4.340 0.000 0.000 0.208 339 L C 2.738 179.482 176.870 -0.210 0.000 1.073 339 L CA 3.072 57.786 54.840 -0.210 0.000 0.745 339 L CB -0.681 41.260 42.059 -0.198 0.000 0.894 339 L HN 0.679 nan 8.230 nan 0.000 0.432 340 E N 0.062 120.150 120.200 -0.187 0.000 2.077 340 E HA -0.145 4.205 4.350 0.000 0.000 0.193 340 E C 2.149 178.669 176.600 -0.132 0.000 0.989 340 E CA 1.220 57.520 56.400 -0.166 0.000 0.800 340 E CB -0.897 28.726 29.700 -0.129 0.000 0.746 340 E HN 0.650 nan 8.360 nan 0.000 0.452 341 G N 1.325 110.043 108.800 -0.137 0.000 2.421 341 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 341 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 341 G C 1.760 176.592 174.900 -0.114 0.000 1.171 341 G CA 0.625 45.653 45.100 -0.120 0.000 0.775 341 G HN 0.183 nan 8.290 nan 0.000 0.543 342 L N -0.149 120.980 121.223 -0.157 0.000 2.093 342 L HA -0.018 4.322 4.340 0.000 0.000 0.208 342 L C 2.952 179.810 176.870 -0.020 0.000 1.085 342 L CA 1.109 55.882 54.840 -0.112 0.000 0.755 342 L CB -0.283 41.699 42.059 -0.128 0.000 0.904 342 L HN 0.169 nan 8.230 nan 0.000 0.435 343 K N 0.287 120.633 120.400 -0.090 0.000 2.025 343 K HA -0.216 4.104 4.320 0.000 0.000 0.207 343 K C 2.184 178.958 176.600 0.289 0.000 1.049 343 K CA 1.278 57.525 56.287 -0.066 0.000 0.933 343 K CB -0.116 32.056 32.500 -0.546 0.000 0.714 343 K HN 0.147 nan 8.250 nan 0.000 0.438 344 K N 0.906 121.383 120.400 0.128 0.000 2.097 344 K HA -0.141 4.179 4.320 0.000 0.000 0.206 344 K C 2.062 178.753 176.600 0.151 0.000 1.049 344 K CA 1.235 57.616 56.287 0.157 0.000 0.933 344 K CB -0.069 32.470 32.500 0.066 0.000 0.717 344 K HN 0.129 nan 8.250 nan 0.000 0.442 345 A N 0.940 123.831 122.820 0.119 0.000 1.902 345 A HA -0.080 4.240 4.320 0.000 0.000 0.217 345 A C 2.291 179.955 177.584 0.134 0.000 1.181 345 A CA 1.764 53.870 52.037 0.114 0.000 0.623 345 A CB -0.677 18.386 19.000 0.104 0.000 0.818 345 A HN 0.473 nan 8.150 nan 0.000 0.443 346 A N -0.161 122.774 122.820 0.192 0.000 1.898 346 A HA 0.222 4.542 4.320 0.000 0.000 0.216 346 A C 2.510 180.146 177.584 0.086 0.000 1.181 346 A CA 1.927 54.069 52.037 0.174 0.000 0.620 346 A CB -1.019 18.166 19.000 0.310 0.000 0.819 346 A HN 1.009 nan 8.150 nan 0.000 0.442 347 A N -0.159 122.740 122.820 0.131 0.000 1.877 347 A HA -0.057 4.263 4.320 0.000 0.000 0.216 347 A C 2.134 179.716 177.584 -0.004 0.000 1.186 347 A CA 1.551 53.562 52.037 -0.044 0.000 0.620 347 A CB -0.608 18.433 19.000 0.068 0.000 0.822 347 A HN 0.467 nan 8.150 nan 0.000 0.443 348 L N -1.041 120.213 121.223 0.052 0.000 2.217 348 L HA -0.102 4.238 4.340 0.000 0.000 0.211 348 L C 3.005 179.908 176.870 0.055 0.000 1.107 348 L CA 0.742 55.606 54.840 0.040 0.000 0.783 348 L CB -0.546 41.540 42.059 0.045 0.000 0.919 348 L HN 0.456 nan 8.230 nan 0.000 0.442 349 A N -0.094 122.770 122.820 0.074 0.000 1.898 349 A HA -0.121 4.199 4.320 0.000 0.000 0.216 349 A C 2.318 179.965 177.584 0.106 0.000 1.181 349 A CA 1.516 53.612 52.037 0.099 0.000 0.620 349 A CB -0.609 18.459 19.000 0.113 0.000 0.819 349 A HN 0.182 nan 8.150 nan 0.000 0.442 350 V N -0.388 119.567 119.914 0.069 0.000 2.379 350 V HA -0.184 3.936 4.120 0.000 0.000 0.245 350 V C 2.456 178.582 176.094 0.054 0.000 1.044 350 V CA 1.770 64.105 62.300 0.059 0.000 1.036 350 V CB -0.714 31.092 31.823 -0.028 0.000 0.664 350 V HN 0.563 nan 8.190 nan 0.000 0.453 351 L N 0.915 122.155 121.223 0.027 0.000 2.046 351 L HA -0.143 4.197 4.340 0.000 0.000 0.208 351 L C 2.150 179.076 176.870 0.093 0.000 1.077 351 L CA 1.949 56.809 54.840 0.033 0.000 0.747 351 L CB -1.049 41.005 42.059 -0.007 0.000 0.896 351 L HN 0.301 nan 8.230 nan 0.000 0.432 352 N N 0.052 118.811 118.700 0.098 0.000 2.120 352 N HA -0.127 4.613 4.740 0.000 0.000 0.188 352 N C 1.830 177.467 175.510 0.212 0.000 1.024 352 N CA 1.593 54.732 53.050 0.148 0.000 0.852 352 N CB -0.518 38.038 38.487 0.114 0.000 1.003 352 N HN 0.520 nan 8.380 nan 0.000 0.424 353 A N 1.271 124.212 122.820 0.201 0.000 1.877 353 A HA -0.090 4.230 4.320 0.000 0.000 0.216 353 A C 2.257 179.969 177.584 0.212 0.000 1.186 353 A CA 1.199 53.419 52.037 0.304 0.000 0.620 353 A CB -0.412 18.746 19.000 0.263 0.000 0.822 353 A HN 0.205 nan 8.150 nan 0.000 0.443 354 R N -2.295 118.268 120.500 0.105 0.000 2.081 354 R HA -0.139 4.201 4.340 0.000 0.000 0.235 354 R C 2.179 178.466 176.300 -0.020 0.000 1.131 354 R CA 1.665 57.759 56.100 -0.010 0.000 0.960 354 R CB -0.519 29.790 30.300 0.015 0.000 0.856 354 R HN 0.682 nan 8.270 nan 0.000 0.436 355 Y N 1.273 121.546 120.300 -0.044 0.000 2.181 355 Y HA -0.218 4.332 4.550 0.000 0.000 0.288 355 Y C 2.002 177.875 175.900 -0.044 0.000 1.146 355 Y CA 1.329 59.405 58.100 -0.041 0.000 1.164 355 Y CB -0.284 38.168 38.460 -0.013 0.000 0.982 355 Y HN -0.009 nan 8.280 nan 0.000 0.515 356 L N 1.019 122.242 121.223 0.001 0.000 2.141 356 L HA -0.106 4.235 4.340 0.000 0.000 0.209 356 L C 2.385 179.138 176.870 -0.195 0.000 1.094 356 L CA 1.871 56.702 54.840 -0.015 0.000 0.763 356 L CB -0.933 41.294 42.059 0.280 0.000 0.908 356 L HN 0.235 nan 8.230 nan 0.000 0.437 357 K N -0.804 119.273 120.400 -0.538 0.000 2.057 357 K HA -0.188 4.132 4.320 0.000 0.000 0.207 357 K C 1.890 178.204 176.600 -0.478 0.000 1.049 357 K CA 1.400 57.066 56.287 -1.034 0.000 0.931 357 K CB 0.006 31.771 32.500 -1.225 0.000 0.714 357 K HN 0.281 nan 8.250 nan 0.000 0.440 358 E N 0.988 120.974 120.200 -0.357 0.000 2.077 358 E HA -0.168 4.182 4.350 0.000 0.000 0.193 358 E C 2.109 178.555 176.600 -0.255 0.000 0.989 358 E CA 0.970 57.210 56.400 -0.268 0.000 0.800 358 E CB -0.199 29.356 29.700 -0.242 0.000 0.746 358 E HN 0.381 nan 8.360 nan 0.000 0.452 359 L N 0.019 121.048 121.223 -0.323 0.000 2.046 359 L HA -0.192 4.148 4.340 0.000 0.000 0.208 359 L C 2.377 179.165 176.870 -0.137 0.000 1.077 359 L CA 0.595 55.286 54.840 -0.248 0.000 0.747 359 L CB -0.399 41.491 42.059 -0.281 0.000 0.896 359 L HN 0.136 nan 8.230 nan 0.000 0.432 360 L N -0.152 120.999 121.223 -0.119 0.000 2.093 360 L HA -0.166 4.174 4.340 0.000 0.000 0.208 360 L C 2.461 179.359 176.870 0.047 0.000 1.085 360 L CA 1.664 56.470 54.840 -0.056 0.000 0.755 360 L CB -0.701 41.302 42.059 -0.094 0.000 0.904 360 L HN 0.126 nan 8.230 nan 0.000 0.435 361 K N -0.651 119.729 120.400 -0.033 0.000 2.097 361 K HA -0.210 4.110 4.320 0.000 0.000 0.205 361 K C 2.000 178.587 176.600 -0.021 0.000 1.050 361 K CA 1.275 57.553 56.287 -0.015 0.000 0.938 361 K CB -0.061 32.398 32.500 -0.070 0.000 0.718 361 K HN 0.327 nan 8.250 nan 0.000 0.442 362 E N 0.910 121.081 120.200 -0.049 0.000 2.204 362 E HA -0.164 4.187 4.350 0.000 0.000 0.195 362 E C 1.163 177.744 176.600 -0.031 0.000 0.990 362 E CA 0.978 57.348 56.400 -0.050 0.000 0.821 362 E CB 0.318 29.974 29.700 -0.073 0.000 0.750 362 E HN -0.033 nan 8.360 nan 0.000 0.477 363 K N -0.770 119.633 120.400 0.005 0.000 2.444 363 K HA 0.086 4.406 4.320 0.000 0.000 0.193 363 K C 1.029 177.616 176.600 -0.021 0.000 1.024 363 K CA 0.786 57.087 56.287 0.024 0.000 1.077 363 K CB 0.916 33.475 32.500 0.098 0.000 0.833 363 K HN 0.333 nan 8.250 nan 0.000 0.517 364 G N 0.303 109.084 108.800 -0.033 0.000 2.201 364 G HA2 -0.248 3.712 3.960 0.000 0.000 0.212 364 G HA3 -0.248 3.712 3.960 0.000 0.000 0.212 364 G C -0.161 174.625 174.900 -0.190 0.000 0.994 364 G CA -0.409 44.608 45.100 -0.139 0.000 0.644 364 G HN 0.204 nan 8.290 nan 0.000 0.508 365 Y N 1.163 121.405 120.300 -0.098 0.000 2.326 365 Y HA 0.657 5.207 4.550 0.000 0.000 0.333 365 Y C 1.441 177.313 175.900 -0.048 0.000 1.240 365 Y CA -0.013 58.043 58.100 -0.072 0.000 1.365 365 Y CB 0.566 38.996 38.460 -0.050 0.000 1.289 365 Y HN 0.157 nan 8.280 nan 0.000 0.548 366 R N 0.435 121.007 120.500 0.118 0.000 2.787 366 R HA 0.746 5.086 4.340 0.000 0.000 0.271 366 R C -1.567 174.779 176.300 0.078 0.000 0.993 366 R CA -1.084 55.049 56.100 0.056 0.000 0.993 366 R CB 1.743 32.049 30.300 0.011 0.000 1.155 366 R HN 0.363 nan 8.270 nan 0.000 0.486 367 V N 3.330 123.265 119.914 0.036 0.000 2.380 367 V HA 0.153 4.273 4.120 0.000 0.000 0.268 367 V C -1.496 174.591 176.094 -0.012 0.000 1.008 367 V CA -1.183 61.149 62.300 0.053 0.000 0.823 367 V CB 1.320 33.173 31.823 0.051 0.000 1.053 367 V HN 0.783 nan 8.190 nan 0.000 0.446 368 P HA -0.172 nan 4.420 nan 0.000 0.216 368 P C -0.005 177.058 177.300 -0.394 0.000 1.154 368 P CA 1.533 64.458 63.100 -0.292 0.000 0.865 368 P CB 0.163 31.609 31.700 -0.422 0.000 0.789 369 Y N 1.145 121.464 120.300 0.032 0.000 2.842 369 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 369 Y C 0.266 176.189 175.900 0.039 0.000 1.019 369 Y CA -1.366 56.753 58.100 0.032 0.000 1.258 369 Y CB 0.319 38.798 38.460 0.031 0.000 1.106 369 Y HN -0.030 nan 8.280 nan 0.000 0.545 370 D N 1.021 121.498 120.400 0.127 0.000 2.502 370 D HA 0.291 4.931 4.640 0.000 0.000 0.301 370 D C 0.475 176.812 176.300 0.061 0.000 1.202 370 D CA -0.274 53.777 54.000 0.086 0.000 0.878 370 D CB 0.438 41.255 40.800 0.027 0.000 1.062 370 D HN 0.581 nan 8.370 nan 0.000 0.499 371 G N 1.375 110.226 108.800 0.085 0.000 2.494 371 G HA2 0.357 4.318 3.960 0.000 0.000 0.270 371 G HA3 0.357 4.318 3.960 0.000 0.000 0.270 371 G C -2.134 172.797 174.900 0.050 0.000 1.423 371 G CA -1.186 43.953 45.100 0.064 0.000 1.055 371 G HN 0.266 nan 8.290 nan 0.000 0.536 372 P HA 0.103 nan 4.420 nan 0.000 0.263 372 P C 0.134 177.468 177.300 0.056 0.000 1.247 372 P CA 0.052 63.169 63.100 0.028 0.000 0.876 372 P CB 0.510 32.215 31.700 0.010 0.000 0.928 373 S N 4.755 120.487 115.700 0.053 0.000 2.552 373 S HA 0.120 4.590 4.470 0.000 0.000 0.289 373 S C 1.026 175.692 174.600 0.110 0.000 1.304 373 S CA -0.315 57.944 58.200 0.098 0.000 1.063 373 S CB -0.025 63.224 63.200 0.082 0.000 0.848 373 S HN 0.184 nan 8.310 nan 0.000 0.499 374 M N 2.815 122.512 119.600 0.161 0.000 2.262 374 M HA 0.177 4.657 4.480 0.000 0.000 0.206 374 M C 1.989 178.415 176.300 0.211 0.000 1.517 374 M CA 0.527 55.937 55.300 0.182 0.000 1.827 374 M CB -1.811 30.945 32.600 0.260 0.000 1.077 374 M HN 0.984 nan 8.290 nan 0.000 0.878 375 H N 0.810 119.928 119.070 0.080 0.000 2.547 375 H HA 0.165 4.721 4.556 0.000 0.000 0.272 375 H C -0.021 175.359 175.328 0.086 0.000 0.989 375 H CA 0.703 56.794 56.048 0.072 0.000 1.214 375 H CB -0.040 29.748 29.762 0.044 0.000 1.389 375 H HN 0.620 nan 8.280 nan 0.000 0.577 376 E N -0.154 119.831 120.200 -0.360 0.000 2.456 376 E HA 0.493 4.843 4.350 0.000 0.000 0.278 376 E C -1.396 175.195 176.600 -0.014 0.000 1.034 376 E CA -1.172 55.028 56.400 -0.332 0.000 0.846 376 E CB 2.046 31.366 29.700 -0.634 0.000 1.460 376 E HN 0.124 nan 8.360 nan 0.000 0.463 377 F N -1.986 117.906 119.950 -0.097 0.000 2.713 377 F HA 0.657 5.184 4.527 0.000 0.000 0.311 377 F C -2.000 173.789 175.800 -0.018 0.000 1.141 377 F CA -1.147 56.834 58.000 -0.032 0.000 0.939 377 F CB 1.258 40.253 39.000 -0.010 0.000 1.325 377 F HN 0.213 nan 8.300 nan 0.000 0.453 378 V N 2.220 122.252 119.914 0.198 0.000 2.378 378 V HA 0.835 4.955 4.120 0.000 0.000 0.288 378 V C 0.052 176.275 176.094 0.214 0.000 1.016 378 V CA -0.266 62.093 62.300 0.098 0.000 0.840 378 V CB 0.640 32.505 31.823 0.070 0.000 0.994 378 V HN 1.205 nan 8.190 nan 0.000 0.431 379 A N 4.789 127.722 122.820 0.189 0.000 2.288 379 A HA 0.921 5.241 4.320 0.000 0.000 0.328 379 A C -0.578 177.087 177.584 0.136 0.000 1.123 379 A CA -0.673 51.489 52.037 0.209 0.000 0.861 379 A CB 1.509 20.676 19.000 0.278 0.000 1.272 379 A HN 0.746 nan 8.150 nan 0.000 0.490 380 Q N 0.276 120.170 119.800 0.158 0.000 2.389 380 Q HA 0.459 4.799 4.340 0.000 0.000 0.277 380 Q C -2.735 173.366 176.000 0.169 0.000 1.082 380 Q CA -1.943 53.934 55.803 0.122 0.000 0.810 380 Q CB 3.031 31.808 28.738 0.066 0.000 1.374 380 Q HN 0.586 nan 8.270 nan 0.000 0.422 381 P HA 0.203 nan 4.420 nan 0.000 0.276 381 P C -2.608 174.626 177.300 -0.109 0.000 1.252 381 P CA -1.488 61.568 63.100 -0.073 0.000 0.802 381 P CB 0.186 31.890 31.700 0.007 0.000 1.035 382 P HA -0.001 nan 4.420 nan 0.000 0.269 382 P C 0.125 177.500 177.300 0.124 0.000 1.215 382 P CA 0.158 63.210 63.100 -0.080 0.000 0.780 382 P CB 0.245 31.849 31.700 -0.160 0.000 0.898 383 E N 0.996 121.249 120.200 0.089 0.000 2.708 383 E HA -0.026 4.324 4.350 0.000 0.000 0.260 383 E C 1.100 177.775 176.600 0.126 0.000 0.937 383 E CA 0.871 57.326 56.400 0.091 0.000 0.953 383 E CB -0.951 28.774 29.700 0.043 0.000 0.915 383 E HN 0.865 nan 8.360 nan 0.000 0.487 384 G N 2.267 111.102 108.800 0.057 0.000 2.232 384 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 384 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 384 G C -0.242 174.513 174.900 -0.242 0.000 0.996 384 G CA -0.112 44.923 45.100 -0.109 0.000 0.626 384 G HN 0.404 nan 8.290 nan 0.000 0.509 385 F N 2.696 122.642 119.950 -0.006 0.000 2.458 385 F HA 0.713 5.240 4.527 0.000 0.000 0.336 385 F C 0.771 176.594 175.800 0.038 0.000 1.114 385 F CA -1.194 56.812 58.000 0.011 0.000 0.987 385 F CB 1.337 40.326 39.000 -0.018 0.000 1.130 385 F HN 0.134 nan 8.300 nan 0.000 0.458 386 R N 2.230 122.861 120.500 0.218 0.000 2.346 386 R HA 0.663 5.003 4.340 0.000 0.000 0.311 386 R C 0.429 176.847 176.300 0.197 0.000 0.983 386 R CA -0.220 56.002 56.100 0.202 0.000 0.880 386 R CB 0.669 31.080 30.300 0.186 0.000 1.100 386 R HN 0.752 nan 8.270 nan 0.000 0.453 387 A N 3.342 126.235 122.820 0.121 0.000 1.940 387 A HA -0.258 4.062 4.320 0.000 0.000 0.221 387 A C 1.917 179.541 177.584 0.068 0.000 1.190 387 A CA 1.797 53.824 52.037 -0.017 0.000 0.647 387 A CB -0.513 18.243 19.000 -0.407 0.000 0.821 387 A HN 0.739 nan 8.150 nan 0.000 0.457 388 L N 0.217 121.589 121.223 0.247 0.000 1.997 388 L HA -0.244 4.096 4.340 0.000 0.000 0.216 388 L C 1.760 178.704 176.870 0.124 0.000 1.074 388 L CA 2.812 57.804 54.840 0.253 0.000 0.763 388 L CB -0.728 41.497 42.059 0.276 0.000 0.890 388 L HN 0.423 nan 8.230 nan 0.000 0.434 389 D N -0.702 119.774 120.400 0.126 0.000 2.144 389 D HA -0.158 4.482 4.640 0.000 0.000 0.200 389 D C 2.355 178.722 176.300 0.112 0.000 0.978 389 D CA 1.561 55.619 54.000 0.098 0.000 0.833 389 D CB -0.140 40.733 40.800 0.122 0.000 0.961 389 D HN 0.405 nan 8.370 nan 0.000 0.470 390 L N 0.857 122.163 121.223 0.138 0.000 2.083 390 L HA -0.132 4.208 4.340 0.000 0.000 0.209 390 L C 2.620 179.529 176.870 0.066 0.000 1.083 390 L CA 0.937 55.854 54.840 0.129 0.000 0.752 390 L CB -0.421 41.717 42.059 0.131 0.000 0.899 390 L HN -0.035 nan 8.230 nan 0.000 0.433 391 A N 0.074 122.916 122.820 0.037 0.000 1.883 391 A HA -0.202 4.118 4.320 0.000 0.000 0.217 391 A C 2.285 179.851 177.584 -0.030 0.000 1.186 391 A CA 1.567 53.598 52.037 -0.010 0.000 0.624 391 A CB -0.294 18.698 19.000 -0.013 0.000 0.822 391 A HN 0.208 nan 8.150 nan 0.000 0.444 392 K N -0.443 119.943 120.400 -0.023 0.000 2.148 392 K HA -0.058 4.262 4.320 0.000 0.000 0.204 392 K C 2.036 178.605 176.600 -0.052 0.000 1.050 392 K CA 1.156 57.401 56.287 -0.070 0.000 0.942 392 K CB -1.010 31.426 32.500 -0.106 0.000 0.724 392 K HN 0.480 nan 8.250 nan 0.000 0.446 393 G N 1.203 110.024 108.800 0.035 0.000 2.408 393 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 393 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 393 G C 1.509 176.521 174.900 0.186 0.000 1.150 393 G CA 0.165 45.364 45.100 0.164 0.000 0.776 393 G HN 0.119 nan 8.290 nan 0.000 0.542 394 L N 0.028 121.318 121.223 0.111 0.000 2.083 394 L HA 0.083 4.423 4.340 0.000 0.000 0.209 394 L C 2.685 179.647 176.870 0.153 0.000 1.083 394 L CA 0.951 55.870 54.840 0.131 0.000 0.752 394 L CB -0.682 41.413 42.059 0.060 0.000 0.899 394 L HN 0.081 nan 8.230 nan 0.000 0.433 395 L N -0.603 120.645 121.223 0.042 0.000 2.042 395 L HA -0.218 4.122 4.340 0.000 0.000 0.210 395 L C 2.591 179.487 176.870 0.043 0.000 1.076 395 L CA 1.675 56.512 54.840 -0.005 0.000 0.749 395 L CB -0.947 41.065 42.059 -0.079 0.000 0.893 395 L HN 0.346 nan 8.230 nan 0.000 0.432 396 E N -0.612 119.630 120.200 0.070 0.000 2.110 396 E HA -0.187 4.163 4.350 0.000 0.000 0.193 396 E C 1.764 178.476 176.600 0.186 0.000 0.988 396 E CA 1.089 57.563 56.400 0.123 0.000 0.804 396 E CB -0.188 29.609 29.700 0.162 0.000 0.745 396 E HN 0.269 nan 8.360 nan 0.000 0.458 397 L N -0.457 120.908 121.223 0.236 0.000 2.627 397 L HA 0.294 4.634 4.340 0.000 0.000 0.233 397 L C 1.597 178.547 176.870 0.133 0.000 1.144 397 L CA 1.073 56.068 54.840 0.257 0.000 0.892 397 L CB -0.183 42.103 42.059 0.377 0.000 1.039 397 L HN 0.370 nan 8.230 nan 0.000 0.442 398 G N -2.081 106.751 108.800 0.052 0.000 2.176 398 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 398 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 398 G C 0.321 175.091 174.900 -0.216 0.000 0.979 398 G CA -0.075 44.958 45.100 -0.110 0.000 0.641 398 G HN 0.218 nan 8.290 nan 0.000 0.530 399 F N 0.068 120.074 119.950 0.093 0.000 2.461 399 F HA 0.742 5.269 4.527 0.000 0.000 0.332 399 F C 0.732 176.564 175.800 0.054 0.000 1.073 399 F CA -0.891 57.196 58.000 0.144 0.000 1.017 399 F CB 1.139 40.289 39.000 0.249 0.000 1.301 399 F HN 0.062 nan 8.300 nan 0.000 0.492 400 H N 2.698 121.842 119.070 0.124 0.000 2.489 400 H HA 0.345 4.901 4.556 0.000 0.000 0.343 400 H C -2.751 172.541 175.328 -0.061 0.000 1.086 400 H CA -2.297 53.659 56.048 -0.152 0.000 1.198 400 H CB 2.200 31.578 29.762 -0.640 0.000 1.490 400 H HN 0.234 nan 8.280 nan 0.000 0.504 401 P HA 0.104 nan 4.420 nan 0.000 0.272 401 P C -2.707 174.630 177.300 0.061 0.000 1.240 401 P CA -1.017 62.079 63.100 -0.007 0.000 0.791 401 P CB 0.897 32.530 31.700 -0.111 0.000 0.978 402 P HA 0.100 nan 4.420 nan 0.000 0.318 402 P C -0.117 177.184 177.300 0.001 0.000 1.309 402 P CA -0.052 63.011 63.100 -0.060 0.000 0.736 402 P CB 0.011 31.643 31.700 -0.112 0.000 1.440 403 T N -0.039 114.508 114.554 -0.013 0.000 2.907 403 T HA 0.360 4.710 4.350 0.000 0.000 0.298 403 T C 0.064 174.779 174.700 0.026 0.000 1.017 403 T CA -0.165 61.962 62.100 0.045 0.000 1.118 403 T CB 0.006 68.920 68.868 0.076 0.000 0.948 403 T HN 0.287 nan 8.240 nan 0.000 0.531 404 V N 1.440 121.385 119.914 0.052 0.000 2.769 404 V HA 0.551 4.671 4.120 0.000 0.000 0.312 404 V C -0.822 175.322 176.094 0.085 0.000 1.061 404 V CA -1.223 61.044 62.300 -0.055 0.000 0.931 404 V CB 0.844 32.594 31.823 -0.121 0.000 1.010 404 V HN 0.894 nan 8.190 nan 0.000 0.433 405 Y N 1.395 121.765 120.300 0.117 0.000 3.477 405 Y HA -0.123 4.428 4.550 0.000 0.000 0.216 405 Y C -0.485 175.543 175.900 0.213 0.000 1.296 405 Y CA 1.479 59.655 58.100 0.126 0.000 1.535 405 Y CB -1.902 36.619 38.460 0.102 0.000 1.482 405 Y HN 0.938 nan 8.280 nan 0.000 0.597 406 F N 0.532 120.539 119.950 0.094 0.000 2.669 406 F HA 0.576 5.104 4.527 0.000 0.000 0.315 406 F C -2.728 173.098 175.800 0.045 0.000 1.109 406 F CA -2.253 55.794 58.000 0.079 0.000 1.028 406 F CB 1.621 40.671 39.000 0.083 0.000 1.287 406 F HN -0.228 nan 8.300 nan 0.000 0.452 407 P HA 0.109 nan 4.420 nan 0.000 0.271 407 P C 0.785 177.808 177.300 -0.463 0.000 1.233 407 P CA -0.065 62.200 63.100 -1.391 0.000 0.789 407 P CB 1.071 32.240 31.700 -0.886 0.000 0.951 408 L N 1.067 122.121 121.223 -0.282 0.000 2.456 408 L HA -0.065 4.275 4.340 0.000 0.000 0.224 408 L C 2.005 178.872 176.870 -0.005 0.000 1.148 408 L CA 0.950 55.779 54.840 -0.019 0.000 0.825 408 L CB -0.790 41.301 42.059 0.053 0.000 0.937 408 L HN 0.413 nan 8.230 nan 0.000 0.450 409 I N -3.393 117.150 120.570 -0.045 0.000 3.749 409 I HA 0.140 4.310 4.170 0.000 0.000 0.314 409 I C 0.041 176.213 176.117 0.093 0.000 1.267 409 I CA 0.043 61.358 61.300 0.025 0.000 1.169 409 I CB 0.109 38.112 38.000 0.005 0.000 1.009 409 I HN -0.174 nan 8.210 nan 0.000 0.444 410 V N 1.855 121.812 119.914 0.071 0.000 2.569 410 V HA 0.300 4.420 4.120 0.000 0.000 0.301 410 V C -0.005 176.141 176.094 0.085 0.000 1.044 410 V CA -0.844 61.513 62.300 0.095 0.000 0.874 410 V CB 1.814 33.699 31.823 0.104 0.000 1.002 410 V HN 0.198 nan 8.190 nan 0.000 0.424 411 K N 3.348 123.801 120.400 0.089 0.000 2.382 411 K HA 0.221 4.542 4.320 0.000 0.000 0.275 411 K C 0.345 177.005 176.600 0.101 0.000 1.009 411 K CA -0.005 56.353 56.287 0.118 0.000 0.970 411 K CB 0.281 32.841 32.500 0.100 0.000 0.934 411 K HN 0.669 nan 8.250 nan 0.000 0.479 412 E N -0.916 119.374 120.200 0.150 0.000 2.440 412 E HA -0.230 4.121 4.350 0.000 0.000 0.246 412 E C -0.575 175.935 176.600 -0.151 0.000 1.165 412 E CA 0.933 57.321 56.400 -0.020 0.000 0.726 412 E CB -2.010 27.730 29.700 0.066 0.000 1.271 412 E HN 0.729 nan 8.360 nan 0.000 0.397 413 A N 0.556 123.296 122.820 -0.133 0.000 2.546 413 A HA 0.317 4.637 4.320 0.000 0.000 0.243 413 A C 0.639 178.132 177.584 -0.153 0.000 1.063 413 A CA 0.312 52.294 52.037 -0.091 0.000 0.757 413 A CB 0.246 19.228 19.000 -0.030 0.000 0.991 413 A HN 0.274 nan 8.150 nan 0.000 0.503 414 L N 3.831 125.007 121.223 -0.080 0.000 2.384 414 L HA 0.309 4.649 4.340 0.000 0.000 0.261 414 L C 0.105 176.904 176.870 -0.120 0.000 1.024 414 L CA 0.014 54.799 54.840 -0.092 0.000 0.899 414 L CB 0.912 42.938 42.059 -0.056 0.000 1.243 414 L HN 0.842 nan 8.230 nan 0.000 0.449 415 M N 3.988 123.523 119.600 -0.109 0.000 2.193 415 M HA 0.313 4.793 4.480 0.000 0.000 0.342 415 M C -1.109 175.033 176.300 -0.263 0.000 1.413 415 M CA -0.315 54.894 55.300 -0.152 0.000 1.191 415 M CB 0.602 33.199 32.600 -0.006 0.000 1.633 415 M HN 0.212 nan 8.290 nan 0.000 0.458 416 V N 5.456 125.050 119.914 -0.533 0.000 2.350 416 V HA 0.356 4.477 4.120 0.000 0.000 0.276 416 V C -0.210 175.555 176.094 -0.548 0.000 1.028 416 V CA -0.479 61.450 62.300 -0.619 0.000 0.860 416 V CB 1.356 32.624 31.823 -0.926 0.000 0.990 416 V HN 0.775 nan 8.190 nan 0.000 0.453 417 E N 7.676 127.677 120.200 -0.331 0.000 2.402 417 E HA 0.352 4.702 4.350 0.000 0.000 0.244 417 E C -2.091 174.445 176.600 -0.107 0.000 0.945 417 E CA -1.692 54.580 56.400 -0.214 0.000 0.774 417 E CB 2.586 32.180 29.700 -0.176 0.000 1.296 417 E HN 0.429 nan 8.360 nan 0.000 0.414 418 P HA -0.072 nan 4.420 nan 0.000 0.227 418 P C 0.145 177.561 177.300 0.192 0.000 1.161 418 P CA 0.911 64.133 63.100 0.203 0.000 0.788 418 P CB -0.056 31.814 31.700 0.285 0.000 0.822 419 T N -0.995 113.632 114.554 0.122 0.000 0.541 419 T HA -0.147 4.203 4.350 0.000 0.000 0.774 419 T C 0.943 175.711 174.700 0.114 0.000 0.992 419 T CA 0.560 62.730 62.100 0.116 0.000 4.077 419 T CB -1.351 67.580 68.868 0.105 0.000 2.303 419 T HN 0.370 nan 8.240 nan 0.000 0.398 420 E N 0.653 120.915 120.200 0.103 0.000 2.347 420 E HA -0.069 4.281 4.350 0.000 0.000 0.196 420 E C 1.726 178.373 176.600 0.079 0.000 1.008 420 E CA 1.670 58.123 56.400 0.089 0.000 0.852 420 E CB -0.844 28.913 29.700 0.094 0.000 0.783 420 E HN 1.077 nan 8.360 nan 0.000 0.505 421 T N -1.183 113.429 114.554 0.097 0.000 3.113 421 T HA 0.055 4.405 4.350 0.000 0.000 0.256 421 T C 0.574 175.300 174.700 0.044 0.000 1.131 421 T CA -0.094 62.059 62.100 0.089 0.000 1.074 421 T CB 0.101 69.059 68.868 0.151 0.000 0.944 421 T HN -0.063 nan 8.240 nan 0.000 0.516 422 E N 1.652 121.872 120.200 0.033 0.000 2.283 422 E HA 0.628 4.978 4.350 0.000 0.000 0.278 422 E C -0.111 176.436 176.600 -0.087 0.000 1.027 422 E CA -0.383 55.983 56.400 -0.057 0.000 0.843 422 E CB 1.550 31.174 29.700 -0.127 0.000 1.062 422 E HN 0.453 nan 8.360 nan 0.000 0.401 423 A N 2.544 125.294 122.820 -0.117 0.000 2.304 423 A HA 0.109 4.429 4.320 0.000 0.000 0.271 423 A C 1.378 178.908 177.584 -0.090 0.000 1.091 423 A CA -0.209 51.775 52.037 -0.089 0.000 0.812 423 A CB 0.530 19.486 19.000 -0.073 0.000 1.056 423 A HN 0.716 nan 8.150 nan 0.000 0.489 424 K N 0.385 120.745 120.400 -0.067 0.000 2.020 424 K HA -0.216 4.104 4.320 0.000 0.000 0.212 424 K C 1.795 178.405 176.600 0.017 0.000 1.050 424 K CA 2.106 58.367 56.287 -0.043 0.000 0.929 424 K CB -0.136 32.301 32.500 -0.105 0.000 0.714 424 K HN 0.854 nan 8.250 nan 0.000 0.443 425 E N -0.135 120.064 120.200 -0.002 0.000 2.265 425 E HA -0.165 4.185 4.350 0.000 0.000 0.196 425 E C 1.526 178.138 176.600 0.021 0.000 0.996 425 E CA 1.591 58.005 56.400 0.023 0.000 0.832 425 E CB -0.482 29.225 29.700 0.013 0.000 0.756 425 E HN 0.288 nan 8.360 nan 0.000 0.491 426 T N 1.881 116.406 114.554 -0.048 0.000 2.896 426 T HA 0.060 4.410 4.350 0.000 0.000 0.263 426 T C 2.075 176.693 174.700 -0.137 0.000 1.050 426 T CA 0.931 62.964 62.100 -0.112 0.000 1.140 426 T CB -0.136 68.547 68.868 -0.308 0.000 0.877 426 T HN 0.118 nan 8.240 nan 0.000 0.457 427 L N 0.848 121.994 121.223 -0.128 0.000 2.046 427 L HA -0.085 4.255 4.340 0.000 0.000 0.208 427 L C 2.637 179.585 176.870 0.131 0.000 1.077 427 L CA 1.426 56.271 54.840 0.008 0.000 0.747 427 L CB -0.668 41.464 42.059 0.122 0.000 0.896 427 L HN 0.336 nan 8.230 nan 0.000 0.432 428 E N 0.590 120.859 120.200 0.114 0.000 2.072 428 E HA -0.178 4.172 4.350 0.000 0.000 0.191 428 E C 2.360 178.997 176.600 0.060 0.000 0.985 428 E CA 1.106 57.557 56.400 0.085 0.000 0.801 428 E CB -0.221 29.541 29.700 0.103 0.000 0.750 428 E HN 0.493 nan 8.360 nan 0.000 0.452 429 A N 1.160 124.042 122.820 0.104 0.000 1.933 429 A HA -0.182 4.138 4.320 0.000 0.000 0.218 429 A C 1.978 179.531 177.584 -0.051 0.000 1.175 429 A CA 1.038 53.163 52.037 0.146 0.000 0.628 429 A CB -0.673 18.526 19.000 0.331 0.000 0.814 429 A HN 0.309 nan 8.150 nan 0.000 0.444 430 F N 0.980 120.799 119.950 -0.218 0.000 2.102 430 F HA -0.041 4.486 4.527 0.000 0.000 0.298 430 F C 2.522 178.109 175.800 -0.354 0.000 1.105 430 F CA 1.182 58.886 58.000 -0.493 0.000 1.239 430 F CB -0.502 38.500 39.000 0.004 0.000 0.991 430 F HN 0.241 nan 8.300 nan 0.000 0.474 431 A N -0.265 122.474 122.820 -0.135 0.000 1.902 431 A HA -0.221 4.099 4.320 0.000 0.000 0.217 431 A C 2.064 179.502 177.584 -0.243 0.000 1.181 431 A CA 1.856 53.770 52.037 -0.205 0.000 0.623 431 A CB -0.935 18.020 19.000 -0.074 0.000 0.818 431 A HN 0.449 nan 8.150 nan 0.000 0.443 432 E N 0.139 120.232 120.200 -0.179 0.000 2.058 432 E HA -0.098 4.252 4.350 0.000 0.000 0.194 432 E C 2.128 178.619 176.600 -0.181 0.000 0.997 432 E CA 1.604 57.926 56.400 -0.130 0.000 0.801 432 E CB -0.503 29.162 29.700 -0.057 0.000 0.746 432 E HN 0.492 nan 8.360 nan 0.000 0.450 433 A N 0.263 122.897 122.820 -0.310 0.000 1.933 433 A HA -0.196 4.124 4.320 0.000 0.000 0.218 433 A C 2.212 179.611 177.584 -0.308 0.000 1.175 433 A CA 1.847 53.698 52.037 -0.311 0.000 0.628 433 A CB -0.466 18.181 19.000 -0.588 0.000 0.814 433 A HN 0.264 nan 8.150 nan 0.000 0.444 434 M N -0.826 118.496 119.600 -0.464 0.000 2.175 434 M HA -0.092 4.388 4.480 0.000 0.000 0.264 434 M C 2.316 178.601 176.300 -0.025 0.000 1.063 434 M CA 1.509 56.608 55.300 -0.336 0.000 1.119 434 M CB -1.284 30.932 32.600 -0.639 0.000 1.377 434 M HN 0.516 nan 8.290 nan 0.000 0.415 435 G N -0.126 108.640 108.800 -0.057 0.000 2.408 435 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 435 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 435 G C 1.646 176.505 174.900 -0.068 0.000 1.150 435 G CA 0.937 46.028 45.100 -0.016 0.000 0.776 435 G HN 0.521 nan 8.290 nan 0.000 0.542 436 A N 0.664 123.437 122.820 -0.079 0.000 1.933 436 A HA 0.119 4.439 4.320 0.000 0.000 0.218 436 A C 2.380 179.918 177.584 -0.077 0.000 1.175 436 A CA 1.053 53.043 52.037 -0.079 0.000 0.628 436 A CB -0.392 18.565 19.000 -0.073 0.000 0.814 436 A HN 0.345 nan 8.150 nan 0.000 0.444 437 L N -0.540 120.656 121.223 -0.046 0.000 2.187 437 L HA -0.175 4.165 4.340 0.000 0.000 0.213 437 L C 2.298 179.175 176.870 0.012 0.000 1.100 437 L CA 0.827 55.680 54.840 0.021 0.000 0.765 437 L CB -0.455 41.653 42.059 0.082 0.000 0.904 437 L HN 0.397 nan 8.230 nan 0.000 0.437 438 L N -0.607 120.532 121.223 -0.140 0.000 2.291 438 L HA -0.163 4.177 4.340 0.000 0.000 0.214 438 L C 1.877 178.746 176.870 -0.002 0.000 1.120 438 L CA 1.059 55.709 54.840 -0.317 0.000 0.799 438 L CB -0.313 41.401 42.059 -0.575 0.000 0.925 438 L HN 0.180 nan 8.230 nan 0.000 0.446 439 K N -0.195 120.189 120.400 -0.026 0.000 2.437 439 K HA 0.065 4.385 4.320 0.000 0.000 0.198 439 K C 0.033 176.619 176.600 -0.024 0.000 1.024 439 K CA -0.021 56.260 56.287 -0.011 0.000 1.148 439 K CB 0.292 32.760 32.500 -0.054 0.000 0.860 439 K HN -0.061 nan 8.250 nan 0.000 0.515 440 K N 1.718 122.127 120.400 0.013 0.000 2.138 440 K HA 0.229 4.549 4.320 0.000 0.000 0.263 440 K C -2.562 174.103 176.600 0.109 0.000 0.965 440 K CA -2.473 53.785 56.287 -0.047 0.000 0.868 440 K CB 0.958 33.383 32.500 -0.125 0.000 1.083 440 K HN -0.151 nan 8.250 nan 0.000 0.443 441 P HA -0.004 nan 4.420 nan 0.000 0.268 441 P C -0.536 176.872 177.300 0.180 0.000 1.205 441 P CA -0.136 63.032 63.100 0.115 0.000 0.771 441 P CB 0.836 32.593 31.700 0.095 0.000 0.858 442 K N 2.019 122.465 120.400 0.078 0.000 2.089 442 K HA -0.230 4.090 4.320 0.000 0.000 0.210 442 K C 1.960 178.628 176.600 0.113 0.000 1.048 442 K CA 1.964 58.278 56.287 0.045 0.000 0.926 442 K CB -0.747 31.720 32.500 -0.056 0.000 0.714 442 K HN 0.554 nan 8.250 nan 0.000 0.448 443 E N -0.488 119.787 120.200 0.125 0.000 2.110 443 E HA -0.200 4.150 4.350 0.000 0.000 0.193 443 E C 1.785 178.516 176.600 0.218 0.000 0.988 443 E CA 0.936 57.417 56.400 0.134 0.000 0.804 443 E CB -0.173 29.595 29.700 0.114 0.000 0.745 443 E HN 0.508 nan 8.360 nan 0.000 0.458 444 W N 0.384 121.750 121.300 0.110 0.000 2.381 444 W HA -0.175 4.485 4.660 0.000 0.000 0.301 444 W C 1.763 178.423 176.519 0.236 0.000 1.205 444 W CA 0.758 58.218 57.345 0.192 0.000 1.285 444 W CB -0.183 29.350 29.460 0.122 0.000 1.133 444 W HN 0.137 nan 8.180 nan 0.000 0.521 445 L N 0.819 122.302 121.223 0.433 0.000 2.056 445 L HA -0.166 4.174 4.340 0.000 0.000 0.207 445 L C 2.160 179.056 176.870 0.044 0.000 1.078 445 L CA 1.964 56.962 54.840 0.263 0.000 0.749 445 L CB -1.438 40.810 42.059 0.314 0.000 0.901 445 L HN 0.055 nan 8.230 nan 0.000 0.433 446 E N -0.833 119.398 120.200 0.052 0.000 2.338 446 E HA -0.122 4.228 4.350 0.000 0.000 0.197 446 E C 1.027 177.577 176.600 -0.083 0.000 1.007 446 E CA 0.623 57.020 56.400 -0.006 0.000 0.849 446 E CB 0.016 29.726 29.700 0.017 0.000 0.774 446 E HN 0.484 nan 8.360 nan 0.000 0.506 447 N N -0.087 118.533 118.700 -0.134 0.000 2.203 447 N HA 0.134 4.874 4.740 0.000 0.000 0.207 447 N C -0.391 174.628 175.510 -0.818 0.000 1.130 447 N CA 0.015 52.906 53.050 -0.265 0.000 0.861 447 N CB 1.016 39.489 38.487 -0.022 0.000 1.005 447 N HN -0.024 nan 8.380 nan 0.000 0.507 448 A N 1.964 124.306 122.820 -0.797 0.000 2.322 448 A HA 0.556 4.876 4.320 0.000 0.000 0.269 448 A C -2.266 174.963 177.584 -0.591 0.000 1.094 448 A CA -1.013 50.396 52.037 -1.046 0.000 0.807 448 A CB 0.360 18.943 19.000 -0.696 0.000 1.047 448 A HN -0.076 nan 8.150 nan 0.000 0.487 449 P HA 0.405 nan 4.420 nan 0.000 0.277 449 P C -0.582 176.289 177.300 -0.715 0.000 1.271 449 P CA 0.123 62.917 63.100 -0.511 0.000 0.795 449 P CB 0.321 31.887 31.700 -0.223 0.000 1.101 450 Y N -2.289 117.919 120.300 -0.153 0.000 2.572 450 Y HA 0.153 4.703 4.550 0.000 0.000 0.274 450 Y C 1.940 177.810 175.900 -0.049 0.000 1.135 450 Y CA 0.459 58.492 58.100 -0.110 0.000 1.230 450 Y CB -0.120 38.266 38.460 -0.122 0.000 1.293 450 Y HN 0.136 nan 8.280 nan 0.000 0.501 451 S N -0.575 115.193 115.700 0.113 0.000 2.511 451 S HA 0.026 4.496 4.470 0.000 0.000 0.214 451 S C 0.862 175.481 174.600 0.031 0.000 0.997 451 S CA 0.271 58.516 58.200 0.075 0.000 0.908 451 S CB -0.288 62.965 63.200 0.088 0.000 0.803 451 S HN 0.429 nan 8.310 nan 0.000 0.504 452 T N 2.005 116.561 114.554 0.003 0.000 2.855 452 T HA 0.099 4.449 4.350 0.000 0.000 0.314 452 T C -1.488 173.203 174.700 -0.014 0.000 1.077 452 T CA -1.005 61.087 62.100 -0.014 0.000 1.095 452 T CB -0.124 68.722 68.868 -0.037 0.000 0.987 452 T HN -0.018 nan 8.240 nan 0.000 0.546 453 P HA -0.010 nan 4.420 nan 0.000 0.219 453 P C 0.314 177.606 177.300 -0.013 0.000 1.144 453 P CA 0.660 63.749 63.100 -0.019 0.000 0.806 453 P CB 0.122 31.795 31.700 -0.045 0.000 0.771 454 V N -1.206 118.694 119.914 -0.023 0.000 3.012 454 V HA 0.303 4.423 4.120 0.000 0.000 0.307 454 V C 0.162 176.228 176.094 -0.046 0.000 1.166 454 V CA -0.961 61.325 62.300 -0.023 0.000 0.974 454 V CB 3.207 35.021 31.823 -0.016 0.000 1.040 454 V HN -0.140 nan 8.190 nan 0.000 0.428 455 R N 1.864 122.331 120.500 -0.055 0.000 2.603 455 R HA 0.599 4.939 4.340 0.000 0.000 0.231 455 R C -0.181 176.064 176.300 -0.091 0.000 1.263 455 R CA -1.000 55.040 56.100 -0.100 0.000 1.102 455 R CB 0.596 30.826 30.300 -0.116 0.000 1.527 455 R HN 0.570 nan 8.270 nan 0.000 0.554 456 R N 1.063 121.490 120.500 -0.121 0.000 2.566 456 R HA -0.052 4.288 4.340 0.000 0.000 0.273 456 R C -0.223 176.043 176.300 -0.056 0.000 0.981 456 R CA 0.485 56.530 56.100 -0.090 0.000 1.091 456 R CB -0.129 30.109 30.300 -0.103 0.000 0.924 456 R HN 0.295 nan 8.270 nan 0.000 0.411 457 L N 1.643 122.843 121.223 -0.038 0.000 2.360 457 L HA 0.149 4.489 4.340 0.000 0.000 0.271 457 L C 0.642 177.502 176.870 -0.016 0.000 1.057 457 L CA -0.693 54.135 54.840 -0.020 0.000 0.803 457 L CB 0.924 42.977 42.059 -0.010 0.000 1.207 457 L HN 0.483 nan 8.230 nan 0.000 0.445 458 D N 1.684 122.079 120.400 -0.007 0.000 2.398 458 D HA -0.040 4.600 4.640 0.000 0.000 0.250 458 D C 0.894 177.194 176.300 -0.000 0.000 1.287 458 D CA 0.367 54.365 54.000 -0.003 0.000 0.992 458 D CB 0.676 41.480 40.800 0.007 0.000 1.071 458 D HN 0.559 nan 8.370 nan 0.000 0.514 459 E N 2.586 122.782 120.200 -0.008 0.000 2.204 459 E HA -0.138 4.212 4.350 0.000 0.000 0.195 459 E C 1.818 178.411 176.600 -0.011 0.000 0.990 459 E CA 0.670 57.064 56.400 -0.009 0.000 0.821 459 E CB 0.276 29.967 29.700 -0.015 0.000 0.750 459 E HN 0.567 nan 8.360 nan 0.000 0.477 460 L N 0.066 121.282 121.223 -0.011 0.000 2.005 460 L HA -0.137 4.203 4.340 0.000 0.000 0.207 460 L C 2.841 179.704 176.870 -0.013 0.000 1.072 460 L CA 1.332 56.162 54.840 -0.016 0.000 0.744 460 L CB -0.568 41.484 42.059 -0.012 0.000 0.895 460 L HN 0.087 nan 8.230 nan 0.000 0.433 461 R N 0.732 121.243 120.500 0.017 0.000 2.105 461 R HA -0.169 4.171 4.340 0.000 0.000 0.239 461 R C 2.220 178.545 176.300 0.041 0.000 1.135 461 R CA 1.427 57.562 56.100 0.059 0.000 0.967 461 R CB -0.210 30.136 30.300 0.078 0.000 0.861 461 R HN 0.362 nan 8.270 nan 0.000 0.442 462 A N 0.552 123.384 122.820 0.020 0.000 2.067 462 A HA -0.077 4.243 4.320 0.000 0.000 0.219 462 A C 1.566 179.147 177.584 -0.005 0.000 1.158 462 A CA 1.144 53.191 52.037 0.016 0.000 0.661 462 A CB -0.240 18.767 19.000 0.013 0.000 0.801 462 A HN 0.409 nan 8.150 nan 0.000 0.452 463 N N -0.997 117.686 118.700 -0.028 0.000 2.388 463 N HA 0.001 4.741 4.740 0.000 0.000 0.176 463 N C 1.103 176.555 175.510 -0.096 0.000 1.062 463 N CA 0.439 53.461 53.050 -0.048 0.000 0.895 463 N CB 0.161 38.622 38.487 -0.043 0.000 1.018 463 N HN 0.259 nan 8.380 nan 0.000 0.456 464 K N 0.238 120.541 120.400 -0.163 0.000 2.202 464 K HA 0.109 4.429 4.320 0.000 0.000 0.201 464 K C 0.173 176.453 176.600 -0.534 0.000 1.051 464 K CA 0.817 56.888 56.287 -0.359 0.000 0.977 464 K CB 0.088 32.309 32.500 -0.465 0.000 0.792 464 K HN 0.226 nan 8.250 nan 0.000 0.469 465 H N 1.389 120.455 119.070 -0.007 0.000 2.336 465 H HA 0.238 4.794 4.556 0.000 0.000 0.230 465 H C -2.328 172.995 175.328 -0.007 0.000 1.426 465 H CA -2.095 53.948 56.048 -0.008 0.000 1.359 465 H CB 0.428 30.184 29.762 -0.010 0.000 1.555 465 H HN 0.041 nan 8.280 nan 0.000 0.512 466 P HA 0.083 nan 4.420 nan 0.000 0.271 466 P C 0.005 177.328 177.300 0.039 0.000 1.226 466 P CA -0.154 62.967 63.100 0.036 0.000 0.765 466 P CB 1.500 33.209 31.700 0.013 0.000 0.835 467 K N 4.222 124.641 120.400 0.032 0.000 2.347 467 K HA 0.270 4.590 4.320 0.000 0.000 0.262 467 K C 0.816 177.427 176.600 0.018 0.000 1.052 467 K CA -0.499 55.797 56.287 0.016 0.000 0.946 467 K CB 0.258 32.760 32.500 0.003 0.000 1.220 467 K HN 0.413 nan 8.250 nan 0.000 0.450 468 L N 2.281 123.515 121.223 0.019 0.000 2.529 468 L HA 0.079 4.419 4.340 0.000 0.000 0.223 468 L C 0.901 177.791 176.870 0.034 0.000 1.113 468 L CA 0.165 55.022 54.840 0.029 0.000 0.861 468 L CB 0.066 42.142 42.059 0.029 0.000 1.012 468 L HN 0.646 nan 8.230 nan 0.000 0.461 469 T N -6.521 108.043 114.554 0.016 0.000 2.816 469 T HA 0.183 4.534 4.350 0.000 0.000 0.299 469 T C 0.303 174.959 174.700 -0.075 0.000 1.230 469 T CA -0.624 61.479 62.100 0.005 0.000 1.007 469 T CB 1.307 70.197 68.868 0.037 0.000 1.289 469 T HN 0.001 nan 8.240 nan 0.000 0.508 470 Y N 0.779 120.860 120.300 -0.364 0.000 2.224 470 Y HA 0.058 4.608 4.550 0.000 0.000 0.289 470 Y C 1.356 176.898 175.900 -0.596 0.000 1.146 470 Y CA 1.213 58.962 58.100 -0.585 0.000 1.182 470 Y CB -0.395 37.377 38.460 -1.147 0.000 0.983 470 Y HN 0.648 nan 8.280 nan 0.000 0.524 471 F N 0.336 120.144 119.950 -0.237 0.000 2.743 471 F HA 0.100 4.627 4.527 0.000 0.000 0.297 471 F C 0.794 176.491 175.800 -0.173 0.000 1.131 471 F CA 0.692 58.550 58.000 -0.236 0.000 1.426 471 F CB -0.798 38.123 39.000 -0.133 0.000 1.116 471 F HN -0.067 nan 8.300 nan 0.000 0.583 472 D N 1.864 122.256 120.400 -0.014 0.000 2.810 472 D HA -0.220 4.421 4.640 0.000 0.000 0.224 472 D C -0.236 176.075 176.300 0.018 0.000 1.222 472 D CA 0.297 54.291 54.000 -0.011 0.000 0.698 472 D CB -0.492 40.275 40.800 -0.055 0.000 0.961 472 D HN 0.162 nan 8.370 nan 0.000 0.403 473 E N 0.613 120.840 120.200 0.044 0.000 2.343 473 E HA 0.583 4.933 4.350 0.000 0.000 0.269 473 E C 1.305 177.914 176.600 0.015 0.000 1.047 473 E CA 0.457 56.873 56.400 0.026 0.000 0.874 473 E CB 1.089 30.803 29.700 0.023 0.000 1.033 473 E HN 0.654 nan 8.360 nan 0.000 0.409 474 G N 0.000 108.804 108.800 0.006 0.000 5.446 474 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 474 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 474 G CA 0.000 45.103 45.100 0.005 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925