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 3buh_1_A DATA FIRST_RESID -4 DATA SEQUENCE RGSFVEMVDN LRGKSGQGYY VEMTVGSPPQ TLNILVDTGS SNFAVGAAPH DATA SEQUENCE PFLHRYYQRQ LSSTYRDLRK GVYVPYTQGK WEGELGTDLV SIPHGPNVTV DATA SEQUENCE RANIAAITES DKFFINGSNW EGILGLAYAE IARPDDSLEP FFDSLVKQTH DATA SEQUENCE VPNLFSLQLc GXXXXXXXXX XXXSVGGSMI IGGIDHSLYT GSLWYTPIRR DATA SEQUENCE EWYYEVIIVR VEINGQDLKM DcKEYNYDKS IVDSGTTNLR LPKKVFEAAV DATA SEQUENCE ASIKAASSTE XFPDGFWLGE QLVcWQAGTT PWNIFPVISL YLMGEVTNQS DATA SEQUENCE FRITILPQQY LRPVXXXXXX XXDcYKFAIS QSSTGTVMGA VIMEGFYVVF DATA SEQUENCE DRARKRIGFA VSAcHVHDEF RTAAVEGPFV TLDMEDcGYN I 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 -4 R HA 0.000 nan 4.340 nan 0.000 0.208 -4 R C 0.000 176.434 176.300 0.223 0.000 0.893 -4 R CA 0.000 56.153 56.100 0.089 0.000 0.921 -4 R CB 0.000 30.371 30.300 0.119 0.000 0.687 -3 G N -0.516 108.334 108.800 0.084 0.000 3.274 -3 G HA2 0.179 4.138 3.960 -0.000 0.000 0.250 -3 G HA3 0.179 4.138 3.960 -0.000 0.000 0.250 -3 G C -0.414 174.528 174.900 0.070 0.000 1.024 -3 G CA 0.227 45.414 45.100 0.145 0.000 0.840 -3 G HN 0.039 nan 8.290 nan 0.000 0.522 -2 S N -0.107 115.529 115.700 -0.107 0.000 2.677 -2 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 -2 S C -1.692 172.721 174.600 -0.312 0.000 1.159 -2 S CA -0.554 57.598 58.200 -0.080 0.000 1.001 -2 S CB 0.476 63.632 63.200 -0.073 0.000 1.032 -2 S HN 0.089 nan 8.310 nan 0.000 0.487 -1 F N 4.410 124.368 119.950 0.014 0.000 2.564 -1 F HA 0.207 4.734 4.527 -0.000 0.000 0.329 -1 F C 1.364 177.182 175.800 0.031 0.000 1.458 -1 F CA -0.717 57.302 58.000 0.032 0.000 1.117 -1 F CB 0.590 39.619 39.000 0.049 0.000 1.383 -1 F HN 0.484 nan 8.300 nan 0.000 0.571 0 V N -2.205 117.778 119.914 0.116 0.000 2.568 0 V HA -0.249 3.870 4.120 -0.000 0.000 0.253 0 V C 1.782 177.935 176.094 0.098 0.000 1.072 0 V CA 2.006 64.356 62.300 0.083 0.000 1.084 0 V CB -0.487 31.359 31.823 0.039 0.000 0.676 0 V HN 0.388 nan 8.190 nan 0.000 0.469 1 E N 0.966 121.240 120.200 0.123 0.000 2.118 1 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 1 E C 2.050 178.747 176.600 0.161 0.000 0.992 1 E CA 1.970 58.455 56.400 0.141 0.000 0.804 1 E CB -0.533 29.253 29.700 0.143 0.000 0.741 1 E HN 0.636 nan 8.360 nan 0.000 0.458 2 M N 0.105 119.806 119.600 0.168 0.000 2.465 2 M HA 0.094 4.574 4.480 -0.000 0.000 0.249 2 M C -0.025 176.329 176.300 0.090 0.000 1.130 2 M CA -0.076 55.308 55.300 0.141 0.000 1.067 2 M CB 0.780 33.466 32.600 0.144 0.000 1.394 2 M HN -0.155 nan 8.290 nan 0.000 0.483 3 V N 2.434 122.398 119.914 0.082 0.000 2.599 3 V HA -0.090 4.030 4.120 -0.000 0.000 0.300 3 V C 0.595 176.692 176.094 0.004 0.000 1.034 3 V CA 0.794 63.120 62.300 0.043 0.000 1.115 3 V CB 0.473 32.318 31.823 0.037 0.000 0.934 3 V HN 0.554 nan 8.190 nan 0.000 0.485 4 D N 3.083 123.479 120.400 -0.006 0.000 2.981 4 D HA -0.180 4.460 4.640 -0.000 0.000 0.223 4 D C 1.002 177.261 176.300 -0.069 0.000 1.151 4 D CA 1.119 55.099 54.000 -0.034 0.000 0.827 4 D CB -0.877 39.897 40.800 -0.043 0.000 1.101 4 D HN 0.885 nan 8.370 nan 0.000 0.426 5 N N 0.150 118.823 118.700 -0.045 0.000 2.383 5 N HA 0.003 4.743 4.740 -0.000 0.000 0.192 5 N C 0.347 175.834 175.510 -0.039 0.000 1.141 5 N CA 0.232 53.251 53.050 -0.052 0.000 0.851 5 N CB -0.045 38.465 38.487 0.038 0.000 0.976 5 N HN 0.403 nan 8.380 nan 0.000 0.465 6 L N 0.297 121.491 121.223 -0.048 0.000 2.334 6 L HA 0.562 4.902 4.340 -0.000 0.000 0.276 6 L C 0.236 177.021 176.870 -0.142 0.000 1.014 6 L CA -0.864 53.935 54.840 -0.069 0.000 0.815 6 L CB 1.615 43.681 42.059 0.013 0.000 1.268 6 L HN -0.064 nan 8.230 nan 0.000 0.428 7 R N 0.994 121.248 120.500 -0.411 0.000 2.888 7 R HA 0.897 5.237 4.340 -0.000 0.000 0.264 7 R C -0.444 175.354 176.300 -0.837 0.000 1.045 7 R CA -0.831 54.931 56.100 -0.562 0.000 0.962 7 R CB 2.127 32.083 30.300 -0.573 0.000 1.210 7 R HN 0.835 nan 8.270 nan 0.000 0.479 8 G N 0.229 108.724 108.800 -0.508 0.000 2.342 8 G HA2 0.375 4.334 3.960 -0.000 0.000 0.297 8 G HA3 0.375 4.334 3.960 -0.000 0.000 0.297 8 G C -1.708 173.115 174.900 -0.127 0.000 1.313 8 G CA -0.677 44.241 45.100 -0.303 0.000 0.830 8 G HN 0.232 nan 8.290 nan 0.000 0.506 9 K N -0.054 120.299 120.400 -0.078 0.000 2.426 9 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 9 K C -0.146 176.398 176.600 -0.093 0.000 0.941 9 K CA -0.652 55.601 56.287 -0.057 0.000 0.808 9 K CB 2.249 34.756 32.500 0.011 0.000 1.265 9 K HN 0.585 nan 8.250 nan 0.000 0.432 10 S N 0.790 116.444 115.700 -0.077 0.000 2.626 10 S HA 0.121 4.591 4.470 -0.000 0.000 0.303 10 S C 1.218 175.801 174.600 -0.029 0.000 1.256 10 S CA 1.682 59.848 58.200 -0.057 0.000 1.069 10 S CB -0.456 62.728 63.200 -0.027 0.000 0.807 10 S HN 0.869 nan 8.310 nan 0.000 0.500 11 G N 4.102 112.891 108.800 -0.019 0.000 2.184 11 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.264 11 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.264 11 G C 0.436 175.354 174.900 0.029 0.000 0.975 11 G CA 0.751 45.857 45.100 0.011 0.000 0.642 11 G HN 0.738 nan 8.290 nan 0.000 0.536 12 Q N -0.028 119.791 119.800 0.032 0.000 2.188 12 Q HA 0.465 4.805 4.340 -0.000 0.000 0.212 12 Q C 1.214 177.323 176.000 0.182 0.000 0.846 12 Q CA 0.274 56.162 55.803 0.142 0.000 0.989 12 Q CB 0.858 29.693 28.738 0.162 0.000 1.114 12 Q HN 1.591 nan 8.270 nan 0.000 0.488 13 G N 0.672 109.478 108.800 0.011 0.000 2.860 13 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.553 13 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.553 13 G C -1.136 173.675 174.900 -0.148 0.000 1.439 13 G CA -0.823 44.252 45.100 -0.043 0.000 0.879 13 G HN 0.228 nan 8.290 nan 0.000 0.545 14 Y N 0.134 120.385 120.300 -0.082 0.000 2.360 14 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 14 Y C 0.667 176.500 175.900 -0.112 0.000 1.039 14 Y CA -0.160 57.869 58.100 -0.118 0.000 1.109 14 Y CB 1.729 40.122 38.460 -0.112 0.000 1.201 14 Y HN 0.791 nan 8.280 nan 0.000 0.458 15 Y N 0.294 120.614 120.300 0.033 0.000 2.536 15 Y HA 0.829 5.379 4.550 -0.000 0.000 0.347 15 Y C -1.635 174.276 175.900 0.019 0.000 1.000 15 Y CA -1.764 56.324 58.100 -0.020 0.000 1.051 15 Y CB 0.925 39.395 38.460 0.016 0.000 1.259 15 Y HN 0.422 nan 8.280 nan 0.000 0.468 16 V N 2.134 122.165 119.914 0.195 0.000 2.769 16 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 16 V C -0.680 175.519 176.094 0.175 0.000 1.061 16 V CA -0.900 61.474 62.300 0.123 0.000 0.931 16 V CB 1.786 33.617 31.823 0.013 0.000 1.010 16 V HN 0.985 nan 8.190 nan 0.000 0.433 17 E N 5.082 125.384 120.200 0.170 0.000 2.338 17 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 17 E C -0.882 175.752 176.600 0.057 0.000 1.029 17 E CA -0.204 56.280 56.400 0.139 0.000 0.872 17 E CB 0.862 30.669 29.700 0.179 0.000 1.015 17 E HN 0.655 nan 8.360 nan 0.000 0.417 18 M N 2.176 121.794 119.600 0.030 0.000 2.593 18 M HA 0.299 4.779 4.480 -0.000 0.000 0.290 18 M C -0.726 175.576 176.300 0.004 0.000 1.244 18 M CA -0.895 54.396 55.300 -0.016 0.000 0.857 18 M CB 2.542 35.109 32.600 -0.055 0.000 1.738 18 M HN 0.565 nan 8.290 nan 0.000 0.461 19 T N -0.220 114.332 114.554 -0.004 0.000 2.863 19 T HA 0.814 5.163 4.350 -0.000 0.000 0.285 19 T C -0.657 174.052 174.700 0.014 0.000 1.009 19 T CA -0.790 61.313 62.100 0.006 0.000 0.989 19 T CB 1.458 70.329 68.868 0.006 0.000 1.004 19 T HN 0.632 nan 8.240 nan 0.000 0.455 20 V N -0.730 119.178 119.914 -0.010 0.000 2.656 20 V HA 0.979 5.099 4.120 -0.000 0.000 0.307 20 V C 0.533 176.651 176.094 0.040 0.000 1.051 20 V CA 0.102 62.376 62.300 -0.043 0.000 0.893 20 V CB 0.540 32.165 31.823 -0.330 0.000 0.999 20 V HN 1.945 nan 8.190 nan 0.000 0.426 21 G N 3.297 112.161 108.800 0.106 0.000 2.796 21 G HA2 0.085 4.044 3.960 -0.000 0.000 0.571 21 G HA3 0.085 4.044 3.960 -0.000 0.000 0.571 21 G C -0.367 174.602 174.900 0.116 0.000 1.370 21 G CA -0.277 44.928 45.100 0.175 0.000 0.856 21 G HN 1.837 nan 8.290 nan 0.000 0.538 22 S N 2.290 118.058 115.700 0.112 0.000 2.707 22 S HA 0.716 5.186 4.470 -0.000 0.000 0.303 22 S C -2.213 172.426 174.600 0.065 0.000 1.132 22 S CA -0.628 57.617 58.200 0.075 0.000 1.046 22 S CB 2.732 65.972 63.200 0.067 0.000 1.004 22 S HN 0.811 nan 8.310 nan 0.000 0.483 23 P HA 0.326 nan 4.420 nan 0.000 0.272 23 P C -2.942 174.384 177.300 0.044 0.000 1.240 23 P CA -1.750 61.373 63.100 0.038 0.000 0.791 23 P CB -0.829 30.886 31.700 0.024 0.000 0.978 24 P HA 0.156 nan 4.420 nan 0.000 0.267 24 P C -0.552 176.764 177.300 0.027 0.000 1.209 24 P CA 0.455 63.575 63.100 0.033 0.000 0.763 24 P CB 0.150 31.861 31.700 0.019 0.000 0.816 25 Q N 1.623 121.444 119.800 0.035 0.000 2.340 25 Q HA 0.281 4.621 4.340 -0.000 0.000 0.259 25 Q C -0.209 175.796 176.000 0.008 0.000 0.964 25 Q CA -0.392 55.426 55.803 0.024 0.000 0.900 25 Q CB 0.868 29.642 28.738 0.060 0.000 1.228 25 Q HN 0.364 nan 8.270 nan 0.000 0.449 26 T N 3.980 118.535 114.554 0.001 0.000 2.851 26 T HA 0.424 4.774 4.350 -0.000 0.000 0.298 26 T C -0.201 174.500 174.700 0.002 0.000 0.977 26 T CA -0.050 62.052 62.100 0.004 0.000 1.126 26 T CB 0.184 69.055 68.868 0.006 0.000 0.916 26 T HN 0.334 nan 8.240 nan 0.000 0.529 27 L N 3.352 124.583 121.223 0.014 0.000 2.445 27 L HA 0.478 4.818 4.340 -0.000 0.000 0.262 27 L C -0.368 176.525 176.870 0.039 0.000 0.974 27 L CA -1.245 53.606 54.840 0.018 0.000 0.822 27 L CB 1.951 44.023 42.059 0.022 0.000 1.339 27 L HN 0.411 nan 8.230 nan 0.000 0.409 28 N N 3.149 121.855 118.700 0.011 0.000 2.434 28 N HA 0.504 5.244 4.740 -0.000 0.000 0.272 28 N C -0.993 174.575 175.510 0.097 0.000 1.040 28 N CA -0.263 52.801 53.050 0.023 0.000 0.956 28 N CB 1.722 40.046 38.487 -0.272 0.000 1.108 28 N HN 0.326 nan 8.380 nan 0.000 0.481 29 I N 2.747 123.405 120.570 0.146 0.000 2.447 29 I HA 0.208 4.377 4.170 -0.000 0.000 0.287 29 I C 0.081 176.210 176.117 0.020 0.000 1.023 29 I CA -0.925 60.441 61.300 0.110 0.000 1.083 29 I CB 1.406 39.472 38.000 0.110 0.000 1.245 29 I HN 0.283 nan 8.210 nan 0.000 0.434 30 L N 7.556 128.663 121.223 -0.194 0.000 2.559 30 L HA 0.066 4.406 4.340 -0.000 0.000 0.274 30 L C -0.134 176.597 176.870 -0.231 0.000 1.205 30 L CA 0.575 55.164 54.840 -0.419 0.000 0.907 30 L CB 0.560 42.008 42.059 -1.017 0.000 1.153 30 L HN 0.344 nan 8.230 nan 0.000 0.490 31 V N 5.280 125.094 119.914 -0.165 0.000 2.408 31 V HA 0.246 4.366 4.120 -0.000 0.000 0.267 31 V C -0.332 175.675 176.094 -0.145 0.000 1.047 31 V CA -0.263 61.941 62.300 -0.159 0.000 0.937 31 V CB 1.052 32.792 31.823 -0.138 0.000 0.999 31 V HN 0.788 nan 8.190 nan 0.000 0.472 32 D N 3.139 123.456 120.400 -0.139 0.000 2.421 32 D HA 0.232 4.872 4.640 -0.000 0.000 0.254 32 D C 0.995 177.268 176.300 -0.044 0.000 1.238 32 D CA -0.226 53.731 54.000 -0.071 0.000 0.919 32 D CB 1.808 42.585 40.800 -0.038 0.000 1.152 32 D HN 0.570 nan 8.370 nan 0.000 0.552 33 T N -0.104 114.436 114.554 -0.024 0.000 3.148 33 T HA 0.169 4.519 4.350 -0.000 0.000 0.253 33 T C 1.429 176.275 174.700 0.243 0.000 1.134 33 T CA 0.260 62.407 62.100 0.078 0.000 1.051 33 T CB 0.202 69.022 68.868 -0.079 0.000 0.959 33 T HN 0.298 nan 8.240 nan 0.000 0.525 34 G N 0.824 109.731 108.800 0.178 0.000 3.337 34 G HA2 0.455 4.415 3.960 -0.000 0.000 0.246 34 G HA3 0.455 4.415 3.960 -0.000 0.000 0.246 34 G C 0.242 175.255 174.900 0.188 0.000 1.131 34 G CA 0.088 45.336 45.100 0.247 0.000 0.773 34 G HN 0.763 nan 8.290 nan 0.000 0.544 35 S N -2.034 113.726 115.700 0.100 0.000 2.671 35 S HA 0.653 5.122 4.470 -0.000 0.000 0.277 35 S C -0.050 174.572 174.600 0.037 0.000 1.165 35 S CA -0.251 57.989 58.200 0.068 0.000 0.822 35 S CB 1.775 65.076 63.200 0.167 0.000 1.150 35 S HN -0.072 nan 8.310 nan 0.000 0.479 36 S N 0.082 115.816 115.700 0.058 0.000 2.847 36 S HA 0.372 4.842 4.470 -0.000 0.000 0.254 36 S C -0.487 174.194 174.600 0.134 0.000 1.039 36 S CA -0.429 57.809 58.200 0.062 0.000 1.113 36 S CB -0.318 62.898 63.200 0.028 0.000 1.092 36 S HN 0.698 nan 8.310 nan 0.000 0.620 37 N N 1.205 120.017 118.700 0.186 0.000 2.430 37 N HA 0.416 5.156 4.740 -0.000 0.000 0.292 37 N C -1.264 174.397 175.510 0.252 0.000 1.051 37 N CA -0.415 52.781 53.050 0.243 0.000 0.917 37 N CB 0.989 39.684 38.487 0.347 0.000 1.164 37 N HN 0.260 nan 8.380 nan 0.000 0.484 38 F N 2.409 122.395 119.950 0.059 0.000 2.404 38 F HA 0.563 5.090 4.527 -0.000 0.000 0.359 38 F C -0.321 175.443 175.800 -0.059 0.000 1.134 38 F CA -0.704 57.285 58.000 -0.018 0.000 1.160 38 F CB 0.226 39.226 39.000 0.000 0.000 1.186 38 F HN 0.420 nan 8.300 nan 0.000 0.526 39 A N 6.264 128.911 122.820 -0.289 0.000 2.374 39 A HA 0.715 5.034 4.320 -0.000 0.000 0.305 39 A C -1.374 175.946 177.584 -0.440 0.000 1.053 39 A CA -0.545 51.168 52.037 -0.539 0.000 0.726 39 A CB 1.603 19.996 19.000 -1.012 0.000 1.229 39 A HN 0.871 nan 8.150 nan 0.000 0.431 40 V N 0.081 119.779 119.914 -0.360 0.000 2.760 40 V HA 0.900 5.020 4.120 -0.000 0.000 0.309 40 V C 0.361 176.496 176.094 0.068 0.000 1.077 40 V CA -0.195 62.032 62.300 -0.122 0.000 0.910 40 V CB 1.171 32.839 31.823 -0.257 0.000 1.008 40 V HN 1.728 nan 8.190 nan 0.000 0.424 41 G N 2.342 111.282 108.800 0.234 0.000 2.224 41 G HA2 0.476 4.436 3.960 -0.000 0.000 0.239 41 G HA3 0.476 4.436 3.960 -0.000 0.000 0.239 41 G C 0.611 175.622 174.900 0.185 0.000 1.240 41 G CA 0.254 45.473 45.100 0.199 0.000 0.896 41 G HN 2.076 nan 8.290 nan 0.000 0.496 42 A N 1.438 124.341 122.820 0.139 0.000 2.635 42 A HA 0.779 5.099 4.320 -0.000 0.000 0.279 42 A C 0.715 178.319 177.584 0.034 0.000 1.122 42 A CA 0.815 52.943 52.037 0.152 0.000 0.965 42 A CB 0.194 19.236 19.000 0.070 0.000 1.221 42 A HN 1.919 nan 8.150 nan 0.000 0.566 43 A N 0.440 123.116 122.820 -0.240 0.000 2.594 43 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 43 A C -3.113 173.880 177.584 -0.984 0.000 1.071 43 A CA -1.449 50.274 52.037 -0.524 0.000 0.685 43 A CB 0.966 19.841 19.000 -0.207 0.000 1.285 43 A HN -0.022 nan 8.150 nan 0.000 0.405 44 P HA 0.025 nan 4.420 nan 0.000 0.235 44 P C -0.375 176.726 177.300 -0.332 0.000 1.765 44 P CA 0.244 62.883 63.100 -0.769 0.000 1.034 44 P CB -0.684 30.776 31.700 -0.400 0.000 1.984 45 H N 4.368 123.214 119.070 -0.373 0.000 2.928 45 H HA 0.046 4.602 4.556 -0.000 0.000 0.338 45 H C -1.116 174.081 175.328 -0.218 0.000 1.047 45 H CA -1.070 54.819 56.048 -0.265 0.000 1.435 45 H CB 1.011 30.628 29.762 -0.243 0.000 1.428 45 H HN 0.127 nan 8.280 nan 0.000 0.590 46 P HA -0.162 nan 4.420 nan 0.000 0.219 46 P C 1.437 178.854 177.300 0.195 0.000 1.146 46 P CA 1.246 64.292 63.100 -0.089 0.000 0.808 46 P CB -0.103 31.493 31.700 -0.173 0.000 0.779 47 F N -0.725 119.325 119.950 0.168 0.000 2.604 47 F HA 0.032 4.559 4.527 -0.000 0.000 0.298 47 F C 1.361 177.058 175.800 -0.171 0.000 1.131 47 F CA -0.306 57.705 58.000 0.019 0.000 1.457 47 F CB 0.008 39.053 39.000 0.075 0.000 1.095 47 F HN -0.190 nan 8.300 nan 0.000 0.574 48 L N 0.439 121.665 121.223 0.005 0.000 2.292 48 L HA 0.163 4.503 4.340 -0.000 0.000 0.284 48 L C 1.329 178.155 176.870 -0.074 0.000 1.065 48 L CA -0.540 54.222 54.840 -0.130 0.000 0.806 48 L CB 0.975 42.905 42.059 -0.215 0.000 1.175 48 L HN 0.122 nan 8.230 nan 0.000 0.431 49 H N 3.544 122.562 119.070 -0.086 0.000 2.423 49 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 49 H C 0.354 175.672 175.328 -0.017 0.000 1.075 49 H CA 0.814 56.831 56.048 -0.051 0.000 1.342 49 H CB 0.383 30.096 29.762 -0.082 0.000 1.395 49 H HN 0.568 nan 8.280 nan 0.000 0.530 50 R N -0.827 119.744 120.500 0.119 0.000 2.752 50 R HA 0.290 4.630 4.340 -0.000 0.000 0.277 50 R C -1.927 174.452 176.300 0.131 0.000 1.024 50 R CA -0.907 55.225 56.100 0.054 0.000 0.866 50 R CB 1.470 31.748 30.300 -0.036 0.000 1.278 50 R HN 0.089 nan 8.270 nan 0.000 0.473 51 Y N -2.526 117.762 120.300 -0.020 0.000 2.624 51 Y HA 0.490 5.039 4.550 -0.000 0.000 0.334 51 Y C -1.594 174.348 175.900 0.068 0.000 1.155 51 Y CA -1.602 56.495 58.100 -0.005 0.000 1.046 51 Y CB 0.649 39.084 38.460 -0.042 0.000 1.316 51 Y HN 0.560 nan 8.280 nan 0.000 0.457 52 Y N 3.189 123.521 120.300 0.055 0.000 2.537 52 Y HA 0.269 4.819 4.550 -0.000 0.000 0.339 52 Y C -0.443 175.449 175.900 -0.014 0.000 1.066 52 Y CA -0.678 57.403 58.100 -0.031 0.000 1.357 52 Y CB 0.728 39.161 38.460 -0.045 0.000 1.175 52 Y HN 0.695 nan 8.280 nan 0.000 0.525 53 Q N 7.367 127.091 119.800 -0.128 0.000 2.509 53 Q HA 0.265 4.605 4.340 -0.000 0.000 0.236 53 Q C 0.984 176.721 176.000 -0.439 0.000 1.073 53 Q CA -0.433 55.221 55.803 -0.248 0.000 0.867 53 Q CB 0.918 29.550 28.738 -0.176 0.000 1.181 53 Q HN 0.782 nan 8.270 nan 0.000 0.526 54 R N 1.219 121.254 120.500 -0.775 0.000 2.117 54 R HA -0.219 4.121 4.340 -0.000 0.000 0.243 54 R C 2.164 178.223 176.300 -0.402 0.000 1.143 54 R CA 1.608 57.179 56.100 -0.882 0.000 0.968 54 R CB 0.021 29.597 30.300 -1.206 0.000 0.863 54 R HN 0.610 nan 8.270 nan 0.000 0.444 55 Q N 1.115 120.758 119.800 -0.261 0.000 2.291 55 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 55 Q C 1.641 177.597 176.000 -0.073 0.000 0.976 55 Q CA 1.478 57.208 55.803 -0.123 0.000 0.875 55 Q CB -0.194 28.492 28.738 -0.087 0.000 0.927 55 Q HN 0.450 nan 8.270 nan 0.000 0.450 56 L N 0.937 122.109 121.223 -0.084 0.000 2.558 56 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 56 L C 1.060 177.935 176.870 0.007 0.000 1.128 56 L CA -0.009 54.810 54.840 -0.034 0.000 0.868 56 L CB 0.216 42.251 42.059 -0.039 0.000 1.006 56 L HN 0.030 nan 8.230 nan 0.000 0.454 57 S N -0.564 115.147 115.700 0.019 0.000 2.429 57 S HA 0.179 4.649 4.470 -0.000 0.000 0.302 57 S C 1.160 175.828 174.600 0.113 0.000 1.115 57 S CA -0.443 57.814 58.200 0.095 0.000 1.095 57 S CB 1.382 64.693 63.200 0.185 0.000 0.987 57 S HN 0.288 nan 8.310 nan 0.000 0.474 58 S N 2.937 118.694 115.700 0.096 0.000 2.489 58 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 58 S C 1.349 176.009 174.600 0.101 0.000 0.995 58 S CA 0.951 59.202 58.200 0.085 0.000 0.934 58 S CB -0.614 62.621 63.200 0.058 0.000 0.771 58 S HN 0.835 nan 8.310 nan 0.000 0.522 59 T N -2.303 112.328 114.554 0.128 0.000 3.069 59 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 59 T C 0.207 174.997 174.700 0.150 0.000 1.053 59 T CA -0.548 61.622 62.100 0.116 0.000 0.964 59 T CB -0.653 68.276 68.868 0.102 0.000 1.005 59 T HN 0.407 nan 8.240 nan 0.000 0.532 60 Y N 3.349 123.701 120.300 0.087 0.000 2.526 60 Y HA 0.383 4.933 4.550 -0.000 0.000 0.330 60 Y C 0.148 176.089 175.900 0.069 0.000 1.156 60 Y CA -0.957 57.203 58.100 0.101 0.000 1.419 60 Y CB 0.376 38.888 38.460 0.085 0.000 1.250 60 Y HN 0.055 nan 8.280 nan 0.000 0.540 61 R N 4.862 124.904 120.500 -0.763 0.000 2.476 61 R HA 0.182 4.522 4.340 -0.000 0.000 0.305 61 R C -1.354 174.448 176.300 -0.829 0.000 0.965 61 R CA -1.043 54.704 56.100 -0.588 0.000 0.867 61 R CB 1.237 31.387 30.300 -0.251 0.000 1.176 61 R HN 0.642 nan 8.270 nan 0.000 0.447 62 D N 2.948 123.029 120.400 -0.531 0.000 2.390 62 D HA 0.041 4.681 4.640 -0.000 0.000 0.249 62 D C 0.626 176.863 176.300 -0.104 0.000 1.144 62 D CA 0.117 53.985 54.000 -0.220 0.000 0.880 62 D CB 1.256 42.067 40.800 0.019 0.000 1.182 62 D HN 0.494 nan 8.370 nan 0.000 0.451 63 L N 3.304 124.508 121.223 -0.033 0.000 2.592 63 L HA 0.165 4.505 4.340 -0.000 0.000 0.227 63 L C 0.870 177.754 176.870 0.023 0.000 1.127 63 L CA -0.050 54.789 54.840 -0.001 0.000 0.884 63 L CB 0.010 42.084 42.059 0.024 0.000 1.065 63 L HN 0.460 nan 8.230 nan 0.000 0.457 64 R N 0.815 121.338 120.500 0.038 0.000 3.333 64 R HA -0.205 4.135 4.340 -0.000 0.000 0.256 64 R C -0.194 176.132 176.300 0.042 0.000 1.010 64 R CA 0.632 56.757 56.100 0.042 0.000 0.680 64 R CB -1.464 28.852 30.300 0.027 0.000 1.102 64 R HN 0.203 nan 8.270 nan 0.000 0.440 65 K N -0.491 119.943 120.400 0.056 0.000 2.550 65 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 65 K C -0.234 176.408 176.600 0.070 0.000 0.943 65 K CA -0.124 56.195 56.287 0.054 0.000 0.806 65 K CB 1.802 34.331 32.500 0.049 0.000 1.289 65 K HN 0.166 nan 8.250 nan 0.000 0.435 66 G N 1.144 109.980 108.800 0.060 0.000 2.477 66 G HA2 0.611 4.571 3.960 -0.000 0.000 0.304 66 G HA3 0.611 4.571 3.960 -0.000 0.000 0.304 66 G C -1.340 173.596 174.900 0.060 0.000 1.175 66 G CA -0.531 44.611 45.100 0.070 0.000 0.907 66 G HN 0.410 nan 8.290 nan 0.000 0.509 67 V N 0.252 120.201 119.914 0.058 0.000 2.808 67 V HA 0.688 4.808 4.120 -0.000 0.000 0.308 67 V C -2.063 173.963 176.094 -0.114 0.000 1.099 67 V CA -0.947 61.346 62.300 -0.011 0.000 0.920 67 V CB 1.894 33.730 31.823 0.021 0.000 1.014 67 V HN 0.784 nan 8.190 nan 0.000 0.425 68 Y N 5.027 125.134 120.300 -0.322 0.000 2.346 68 Y HA 0.729 5.279 4.550 -0.000 0.000 0.332 68 Y C -0.949 174.599 175.900 -0.587 0.000 0.985 68 Y CA -0.619 57.232 58.100 -0.416 0.000 1.112 68 Y CB 2.093 40.407 38.460 -0.244 0.000 1.170 68 Y HN 0.449 nan 8.280 nan 0.000 0.447 69 V N 9.058 128.284 119.914 -1.148 0.000 2.304 69 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 69 V C -2.346 173.132 176.094 -1.027 0.000 1.018 69 V CA -1.784 59.854 62.300 -1.103 0.000 0.814 69 V CB 0.954 31.793 31.823 -1.640 0.000 1.021 69 V HN 0.616 nan 8.190 nan 0.000 0.440 70 P HA 0.461 nan 4.420 nan 0.000 0.281 70 P C -1.435 175.585 177.300 -0.466 0.000 1.249 70 P CA -0.234 62.680 63.100 -0.310 0.000 0.810 70 P CB 1.114 32.843 31.700 0.048 0.000 1.008 71 Y N -1.331 118.970 120.300 0.001 0.000 2.633 71 Y HA 0.281 4.831 4.550 -0.000 0.000 0.339 71 Y C 2.146 178.076 175.900 0.049 0.000 1.045 71 Y CA -0.493 57.632 58.100 0.041 0.000 1.098 71 Y CB 0.443 38.949 38.460 0.076 0.000 1.296 71 Y HN 0.184 nan 8.280 nan 0.000 0.494 72 T N -0.355 114.340 114.554 0.235 0.000 2.720 72 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 72 T C 1.258 176.038 174.700 0.133 0.000 1.037 72 T CA 2.202 64.386 62.100 0.140 0.000 1.144 72 T CB -0.127 68.804 68.868 0.105 0.000 0.864 72 T HN 0.590 nan 8.240 nan 0.000 0.444 73 Q N 0.356 120.249 119.800 0.155 0.000 1.911 73 Q HA 0.365 4.705 4.340 -0.000 0.000 0.202 73 Q C 1.935 178.023 176.000 0.147 0.000 0.976 73 Q CA 1.193 57.070 55.803 0.123 0.000 0.845 73 Q CB -0.479 28.313 28.738 0.090 0.000 0.903 73 Q HN 0.514 nan 8.270 nan 0.000 0.437 74 G N -0.624 108.297 108.800 0.202 0.000 3.392 74 G HA2 0.596 4.556 3.960 -0.000 0.000 0.185 74 G HA3 0.596 4.556 3.960 -0.000 0.000 0.185 74 G C -1.121 173.936 174.900 0.262 0.000 1.206 74 G CA -0.092 45.129 45.100 0.201 0.000 0.776 74 G HN 0.250 nan 8.290 nan 0.000 0.697 75 K N -1.618 118.930 120.400 0.248 0.000 2.809 75 K HA 0.429 4.748 4.320 -0.000 0.000 0.293 75 K C -1.696 174.877 176.600 -0.045 0.000 1.061 75 K CA -0.950 55.354 56.287 0.029 0.000 0.837 75 K CB 0.892 33.207 32.500 -0.308 0.000 1.524 75 K HN 0.957 nan 8.250 nan 0.000 0.370 76 W N 0.498 121.520 121.300 -0.464 0.000 3.033 76 W HA 0.782 5.442 4.660 -0.000 0.000 0.336 76 W C -1.586 174.586 176.519 -0.579 0.000 1.173 76 W CA -0.465 56.528 57.345 -0.586 0.000 1.185 76 W CB 1.618 30.495 29.460 -0.972 0.000 1.425 76 W HN 0.910 nan 8.180 nan 0.000 0.536 77 E N 1.179 121.337 120.200 -0.071 0.000 2.331 77 E HA 0.632 4.982 4.350 -0.000 0.000 0.275 77 E C -0.887 175.835 176.600 0.203 0.000 0.895 77 E CA -0.536 55.794 56.400 -0.116 0.000 0.753 77 E CB 2.457 32.072 29.700 -0.141 0.000 1.216 77 E HN 0.846 nan 8.360 nan 0.000 0.434 78 G N 2.156 111.088 108.800 0.220 0.000 2.606 78 G HA2 0.356 4.316 3.960 -0.000 0.000 0.300 78 G HA3 0.356 4.316 3.960 -0.000 0.000 0.300 78 G C -1.496 173.512 174.900 0.180 0.000 1.360 78 G CA -0.723 44.517 45.100 0.234 0.000 0.783 78 G HN 0.468 nan 8.290 nan 0.000 0.484 79 E N -0.079 120.218 120.200 0.161 0.000 2.171 79 E HA 0.495 4.845 4.350 -0.000 0.000 0.271 79 E C -0.503 176.206 176.600 0.182 0.000 0.916 79 E CA -0.514 55.974 56.400 0.148 0.000 0.774 79 E CB 2.513 32.288 29.700 0.125 0.000 1.128 79 E HN 0.276 nan 8.360 nan 0.000 0.403 80 L N 2.129 123.452 121.223 0.167 0.000 2.375 80 L HA 0.663 5.002 4.340 -0.000 0.000 0.271 80 L C 0.673 177.650 176.870 0.179 0.000 1.107 80 L CA -0.145 54.797 54.840 0.170 0.000 0.806 80 L CB 1.034 43.171 42.059 0.130 0.000 1.146 80 L HN 0.687 nan 8.230 nan 0.000 0.447 81 G N 0.255 109.168 108.800 0.189 0.000 2.606 81 G HA2 0.619 4.579 3.960 -0.000 0.000 0.300 81 G HA3 0.619 4.579 3.960 -0.000 0.000 0.300 81 G C -1.301 173.650 174.900 0.085 0.000 1.360 81 G CA -0.220 44.931 45.100 0.084 0.000 0.783 81 G HN 0.554 nan 8.290 nan 0.000 0.484 82 T N -1.883 112.649 114.554 -0.037 0.000 2.906 82 T HA 0.767 5.116 4.350 -0.000 0.000 0.295 82 T C -1.463 173.296 174.700 0.098 0.000 1.061 82 T CA -0.657 61.480 62.100 0.061 0.000 1.000 82 T CB 2.901 71.781 68.868 0.021 0.000 1.103 82 T HN 0.606 nan 8.240 nan 0.000 0.486 83 D N 0.124 120.631 120.400 0.179 0.000 2.665 83 D HA 0.353 4.993 4.640 -0.000 0.000 0.287 83 D C -0.944 175.452 176.300 0.160 0.000 1.266 83 D CA -0.696 53.429 54.000 0.209 0.000 0.830 83 D CB 1.897 42.910 40.800 0.355 0.000 1.356 83 D HN 0.665 nan 8.370 nan 0.000 0.437 84 L N 1.095 122.402 121.223 0.139 0.000 2.367 84 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 84 L C -0.246 176.694 176.870 0.116 0.000 1.129 84 L CA -0.503 54.402 54.840 0.108 0.000 0.839 84 L CB 1.074 43.183 42.059 0.083 0.000 1.133 84 L HN 0.077 nan 8.230 nan 0.000 0.453 85 V N 2.403 122.394 119.914 0.128 0.000 2.656 85 V HA 0.515 4.635 4.120 -0.000 0.000 0.307 85 V C -0.175 175.987 176.094 0.112 0.000 1.051 85 V CA -0.436 61.948 62.300 0.139 0.000 0.893 85 V CB 1.977 33.939 31.823 0.231 0.000 0.999 85 V HN 0.802 nan 8.190 nan 0.000 0.426 86 S N 3.415 119.151 115.700 0.060 0.000 2.671 86 S HA 0.774 5.244 4.470 -0.000 0.000 0.299 86 S C -0.796 173.806 174.600 0.004 0.000 1.116 86 S CA -0.565 57.660 58.200 0.042 0.000 0.912 86 S CB 1.857 65.069 63.200 0.020 0.000 1.130 86 S HN 0.569 nan 8.310 nan 0.000 0.501 87 I N 2.737 123.312 120.570 0.009 0.000 2.466 87 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 87 I C -2.017 174.084 176.117 -0.026 0.000 1.033 87 I CA -2.091 59.201 61.300 -0.013 0.000 1.123 87 I CB 1.905 39.907 38.000 0.003 0.000 1.237 87 I HN 0.395 nan 8.210 nan 0.000 0.460 88 P HA -0.190 nan 4.420 nan 0.000 0.216 88 P C 0.676 177.798 177.300 -0.296 0.000 1.157 88 P CA 1.582 64.556 63.100 -0.210 0.000 0.880 88 P CB 0.047 31.567 31.700 -0.301 0.000 0.791 89 H N -1.087 118.002 119.070 0.033 0.000 2.655 89 H HA 0.468 5.024 4.556 -0.000 0.000 0.309 89 H C 1.097 176.453 175.328 0.047 0.000 1.180 89 H CA 0.192 56.264 56.048 0.040 0.000 1.087 89 H CB -0.352 29.432 29.762 0.035 0.000 1.494 89 H HN 0.138 nan 8.280 nan 0.000 0.515 90 G N 0.968 109.827 108.800 0.098 0.000 3.247 90 G HA2 0.318 4.278 3.960 -0.000 0.000 0.226 90 G HA3 0.318 4.278 3.960 -0.000 0.000 0.226 90 G C -2.615 172.342 174.900 0.095 0.000 1.220 90 G CA -1.241 43.917 45.100 0.098 0.000 0.875 90 G HN -0.058 nan 8.290 nan 0.000 0.606 91 P HA 0.156 nan 4.420 nan 0.000 0.271 91 P C -0.671 176.665 177.300 0.059 0.000 1.216 91 P CA -0.380 62.775 63.100 0.093 0.000 0.776 91 P CB 0.732 32.481 31.700 0.082 0.000 0.881 92 N N 1.718 120.451 118.700 0.055 0.000 3.103 92 N HA 0.155 4.895 4.740 -0.000 0.000 0.305 92 N C -0.072 175.455 175.510 0.028 0.000 1.232 92 N CA 0.200 53.270 53.050 0.034 0.000 1.190 92 N CB -0.288 38.218 38.487 0.031 0.000 1.461 92 N HN 0.268 nan 8.380 nan 0.000 0.538 93 V N -2.115 117.812 119.914 0.022 0.000 3.130 93 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 93 V C 0.001 176.101 176.094 0.010 0.000 1.158 93 V CA -0.697 61.610 62.300 0.010 0.000 1.029 93 V CB 2.217 34.035 31.823 -0.009 0.000 1.057 93 V HN 0.006 nan 8.190 nan 0.000 0.436 94 T N 2.148 116.704 114.554 0.004 0.000 2.881 94 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 94 T C -0.541 174.157 174.700 -0.003 0.000 1.000 94 T CA -0.295 61.814 62.100 0.015 0.000 0.978 94 T CB 1.410 70.292 68.868 0.022 0.000 0.997 94 T HN 1.574 nan 8.240 nan 0.000 0.443 95 V N 1.467 121.384 119.914 0.005 0.000 2.914 95 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 95 V C -0.382 175.723 176.094 0.019 0.000 1.084 95 V CA -1.525 60.756 62.300 -0.033 0.000 0.963 95 V CB 1.943 33.678 31.823 -0.147 0.000 1.025 95 V HN 0.828 nan 8.190 nan 0.000 0.432 96 R N 2.297 122.798 120.500 0.003 0.000 2.216 96 R HA 0.753 5.093 4.340 -0.000 0.000 0.332 96 R C -0.203 176.124 176.300 0.044 0.000 1.056 96 R CA 0.465 56.587 56.100 0.038 0.000 0.901 96 R CB 0.677 30.990 30.300 0.020 0.000 1.039 96 R HN 1.239 nan 8.270 nan 0.000 0.456 97 A N 4.243 127.137 122.820 0.124 0.000 2.423 97 A HA 0.425 4.745 4.320 -0.000 0.000 0.304 97 A C -0.951 176.763 177.584 0.217 0.000 1.104 97 A CA -1.059 51.086 52.037 0.180 0.000 0.757 97 A CB 1.239 20.448 19.000 0.348 0.000 1.313 97 A HN 0.786 nan 8.150 nan 0.000 0.423 98 N N 0.467 119.294 118.700 0.212 0.000 2.492 98 N HA 0.345 5.085 4.740 -0.000 0.000 0.260 98 N C -0.837 174.843 175.510 0.282 0.000 1.215 98 N CA 0.727 53.902 53.050 0.209 0.000 0.923 98 N CB 0.604 39.195 38.487 0.175 0.000 1.092 98 N HN 0.519 nan 8.380 nan 0.000 0.448 99 I N 0.619 121.307 120.570 0.196 0.000 2.569 99 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 99 I C -0.374 175.790 176.117 0.078 0.000 1.088 99 I CA -1.049 60.279 61.300 0.047 0.000 1.047 99 I CB 2.006 39.985 38.000 -0.035 0.000 1.237 99 I HN 0.355 nan 8.210 nan 0.000 0.421 100 A N 4.798 127.610 122.820 -0.012 0.000 2.260 100 A HA 0.757 5.077 4.320 -0.000 0.000 0.312 100 A C 0.283 177.863 177.584 -0.006 0.000 1.321 100 A CA -0.449 51.628 52.037 0.067 0.000 0.928 100 A CB 0.490 19.583 19.000 0.154 0.000 1.158 100 A HN 0.821 nan 8.150 nan 0.000 0.542 101 A N 4.030 126.917 122.820 0.112 0.000 2.410 101 A HA 0.504 4.824 4.320 -0.000 0.000 0.292 101 A C 0.137 177.774 177.584 0.088 0.000 1.232 101 A CA -0.235 51.868 52.037 0.111 0.000 0.893 101 A CB -0.539 18.521 19.000 0.100 0.000 1.131 101 A HN 0.767 nan 8.150 nan 0.000 0.530 102 I N 3.529 124.128 120.570 0.049 0.000 2.505 102 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 102 I C 1.534 177.719 176.117 0.112 0.000 1.104 102 I CA 0.335 61.686 61.300 0.085 0.000 1.387 102 I CB 0.982 38.992 38.000 0.016 0.000 1.404 102 I HN 0.834 nan 8.210 nan 0.000 0.528 103 T N 0.971 115.590 114.554 0.108 0.000 2.990 103 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 103 T C 0.533 175.279 174.700 0.077 0.000 1.041 103 T CA -0.054 62.088 62.100 0.071 0.000 1.010 103 T CB 0.582 69.483 68.868 0.055 0.000 1.003 103 T HN 0.489 nan 8.240 nan 0.000 0.499 104 E N 1.206 121.463 120.200 0.095 0.000 2.335 104 E HA 0.503 4.853 4.350 -0.000 0.000 0.280 104 E C -1.574 175.067 176.600 0.068 0.000 0.918 104 E CA -0.246 56.205 56.400 0.084 0.000 0.765 104 E CB 2.543 32.278 29.700 0.059 0.000 1.218 104 E HN 0.431 nan 8.360 nan 0.000 0.425 105 S N 2.149 117.905 115.700 0.093 0.000 2.596 105 S HA 0.699 5.168 4.470 -0.000 0.000 0.270 105 S C -1.343 173.318 174.600 0.101 0.000 1.155 105 S CA -0.972 57.259 58.200 0.052 0.000 0.827 105 S CB 2.336 65.523 63.200 -0.021 0.000 1.130 105 S HN 0.385 nan 8.310 nan 0.000 0.467 106 D N -0.189 120.278 120.400 0.111 0.000 2.970 106 D HA 0.445 5.084 4.640 -0.000 0.000 0.230 106 D C -1.082 175.323 176.300 0.176 0.000 1.276 106 D CA -0.444 53.636 54.000 0.134 0.000 0.910 106 D CB 0.979 41.842 40.800 0.106 0.000 1.590 106 D HN 0.719 nan 8.370 nan 0.000 0.551 107 K N 2.069 122.574 120.400 0.176 0.000 3.069 107 K HA -0.254 4.066 4.320 -0.000 0.000 0.267 107 K C -0.075 176.622 176.600 0.162 0.000 1.082 107 K CA 0.577 56.963 56.287 0.165 0.000 0.782 107 K CB -1.103 31.475 32.500 0.130 0.000 1.230 107 K HN 0.465 nan 8.250 nan 0.000 0.488 108 F N -0.102 119.826 119.950 -0.036 0.000 2.479 108 F HA 0.290 4.817 4.527 -0.000 0.000 0.280 108 F C 0.578 176.290 175.800 -0.147 0.000 0.982 108 F CA -0.004 57.903 58.000 -0.156 0.000 1.276 108 F CB 0.406 39.224 39.000 -0.304 0.000 1.137 108 F HN -0.061 nan 8.300 nan 0.000 0.660 109 F N 1.923 121.858 119.950 -0.026 0.000 2.418 109 F HA 0.317 4.844 4.527 -0.000 0.000 0.341 109 F C 0.036 175.769 175.800 -0.113 0.000 1.120 109 F CA -0.458 57.366 58.000 -0.293 0.000 1.232 109 F CB 0.487 39.301 39.000 -0.311 0.000 1.175 109 F HN -0.281 nan 8.300 nan 0.000 0.569 110 I N 2.527 122.990 120.570 -0.179 0.000 2.321 110 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 110 I C -0.091 175.790 176.117 -0.394 0.000 0.998 110 I CA -0.758 60.425 61.300 -0.196 0.000 1.227 110 I CB 0.976 38.853 38.000 -0.205 0.000 1.368 110 I HN 0.495 nan 8.210 nan 0.000 0.466 111 N N 5.012 123.251 118.700 -0.770 0.000 2.417 111 N HA 0.132 4.872 4.740 -0.000 0.000 0.272 111 N C 0.822 176.009 175.510 -0.539 0.000 1.304 111 N CA 1.529 53.861 53.050 -1.198 0.000 0.906 111 N CB 0.423 38.053 38.487 -1.427 0.000 1.135 111 N HN 0.882 nan 8.380 nan 0.000 0.483 112 G N 1.395 109.958 108.800 -0.394 0.000 2.195 112 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.224 112 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.224 112 G C 0.199 175.018 174.900 -0.136 0.000 0.990 112 G CA 0.260 45.234 45.100 -0.210 0.000 0.639 112 G HN 0.954 nan 8.290 nan 0.000 0.514 113 S N -0.489 115.076 115.700 -0.225 0.000 2.645 113 S HA 0.585 5.055 4.470 -0.000 0.000 0.266 113 S C 0.574 175.037 174.600 -0.227 0.000 1.258 113 S CA 0.428 58.472 58.200 -0.260 0.000 0.990 113 S CB 1.716 64.575 63.200 -0.568 0.000 0.967 113 S HN 0.365 nan 8.310 nan 0.000 0.556 114 N N 0.595 119.116 118.700 -0.299 0.000 2.235 114 N HA 0.242 4.982 4.740 -0.000 0.000 0.231 114 N C -0.766 174.380 175.510 -0.607 0.000 1.177 114 N CA -0.741 52.023 53.050 -0.478 0.000 0.874 114 N CB 0.311 38.551 38.487 -0.411 0.000 1.097 114 N HN 0.763 nan 8.380 nan 0.000 0.518 115 W N -0.501 120.534 121.300 -0.442 0.000 2.719 115 W HA 0.571 5.230 4.660 -0.000 0.000 0.352 115 W C -0.619 175.819 176.519 -0.135 0.000 1.085 115 W CA -0.671 56.450 57.345 -0.373 0.000 1.187 115 W CB 0.735 30.013 29.460 -0.304 0.000 1.417 115 W HN -0.124 nan 8.180 nan 0.000 0.557 116 E N 1.026 121.392 120.200 0.277 0.000 2.641 116 E HA 0.338 4.688 4.350 -0.000 0.000 0.224 116 E C 0.502 177.346 176.600 0.408 0.000 0.951 116 E CA 0.046 56.526 56.400 0.133 0.000 1.102 116 E CB 1.553 31.259 29.700 0.010 0.000 1.091 116 E HN 0.655 nan 8.360 nan 0.000 0.507 117 G N 0.125 109.255 108.800 0.551 0.000 2.606 117 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 117 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 117 G C -1.780 173.253 174.900 0.221 0.000 1.360 117 G CA -0.679 44.647 45.100 0.376 0.000 0.783 117 G HN 0.052 nan 8.290 nan 0.000 0.484 118 I N -0.314 120.321 120.570 0.108 0.000 2.619 118 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 118 I C -1.697 174.501 176.117 0.135 0.000 1.100 118 I CA -1.143 60.170 61.300 0.020 0.000 1.043 118 I CB 2.068 40.093 38.000 0.041 0.000 1.239 118 I HN 0.461 nan 8.210 nan 0.000 0.420 119 L N 7.934 129.179 121.223 0.035 0.000 2.283 119 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 119 L C 0.081 176.925 176.870 -0.044 0.000 1.033 119 L CA -0.058 54.772 54.840 -0.018 0.000 0.848 119 L CB 0.951 42.850 42.059 -0.266 0.000 1.226 119 L HN 0.639 nan 8.230 nan 0.000 0.429 120 G N 5.358 114.187 108.800 0.048 0.000 2.372 120 G HA2 0.355 4.315 3.960 -0.000 0.000 0.286 120 G HA3 0.355 4.315 3.960 -0.000 0.000 0.286 120 G C 0.472 175.368 174.900 -0.007 0.000 1.153 120 G CA -0.363 44.762 45.100 0.041 0.000 0.985 120 G HN 0.746 nan 8.290 nan 0.000 0.429 121 L N 1.922 123.101 121.223 -0.073 0.000 2.640 121 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 121 L C 1.873 178.729 176.870 -0.023 0.000 1.123 121 L CA -0.111 54.638 54.840 -0.152 0.000 0.900 121 L CB -0.012 41.760 42.059 -0.479 0.000 1.146 121 L HN 0.593 nan 8.230 nan 0.000 0.484 122 A N -0.875 121.914 122.820 -0.051 0.000 2.336 122 A HA 0.432 4.752 4.320 -0.000 0.000 0.278 122 A C -0.733 176.646 177.584 -0.342 0.000 1.371 122 A CA -0.149 51.690 52.037 -0.330 0.000 0.842 122 A CB 0.056 18.917 19.000 -0.232 0.000 1.363 122 A HN 0.081 nan 8.150 nan 0.000 0.517 123 Y N -1.832 118.367 120.300 -0.169 0.000 2.374 123 Y HA 0.442 4.991 4.550 -0.000 0.000 0.322 123 Y C 1.652 177.548 175.900 -0.007 0.000 1.275 123 Y CA 0.182 58.253 58.100 -0.049 0.000 1.307 123 Y CB 1.000 39.440 38.460 -0.034 0.000 1.282 123 Y HN 0.673 nan 8.280 nan 0.000 0.509 124 A N 0.776 123.722 122.820 0.210 0.000 1.986 124 A HA -0.290 4.029 4.320 -0.000 0.000 0.220 124 A C 1.983 179.632 177.584 0.109 0.000 1.171 124 A CA 2.119 54.235 52.037 0.132 0.000 0.640 124 A CB -0.780 18.291 19.000 0.118 0.000 0.811 124 A HN 0.929 nan 8.150 nan 0.000 0.451 125 E N 0.452 120.731 120.200 0.132 0.000 2.147 125 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 125 E C 1.475 178.141 176.600 0.109 0.000 1.005 125 E CA 1.847 58.319 56.400 0.120 0.000 0.810 125 E CB -0.410 29.387 29.700 0.161 0.000 0.736 125 E HN 0.830 nan 8.360 nan 0.000 0.460 126 I N -2.836 117.770 120.570 0.061 0.000 3.976 126 I HA 0.468 4.638 4.170 -0.000 0.000 0.337 126 I C 0.593 176.705 176.117 -0.008 0.000 1.359 126 I CA -0.430 60.857 61.300 -0.022 0.000 1.098 126 I CB 0.200 38.031 38.000 -0.281 0.000 1.027 126 I HN 0.004 nan 8.210 nan 0.000 0.394 127 A N 2.176 125.018 122.820 0.036 0.000 2.466 127 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 127 A C 0.162 177.776 177.584 0.051 0.000 1.074 127 A CA -0.071 52.003 52.037 0.061 0.000 0.774 127 A CB 0.311 19.361 19.000 0.082 0.000 1.015 127 A HN 0.398 nan 8.150 nan 0.000 0.498 128 R N 1.886 122.422 120.500 0.061 0.000 2.664 128 R HA 0.391 4.731 4.340 -0.000 0.000 0.286 128 R C -2.329 174.001 176.300 0.049 0.000 0.967 128 R CA -2.194 53.919 56.100 0.022 0.000 0.933 128 R CB 0.992 31.260 30.300 -0.054 0.000 1.146 128 R HN 0.523 nan 8.270 nan 0.000 0.468 129 P HA -0.044 nan 4.420 nan 0.000 0.236 129 P C -0.608 176.701 177.300 0.014 0.000 1.177 129 P CA 0.871 63.974 63.100 0.004 0.000 0.773 129 P CB 0.393 32.095 31.700 0.005 0.000 0.878 130 D N -2.191 118.227 120.400 0.030 0.000 2.692 130 D HA 0.082 4.722 4.640 -0.000 0.000 0.303 130 D C -0.145 176.182 176.300 0.044 0.000 1.278 130 D CA -0.667 53.352 54.000 0.032 0.000 0.852 130 D CB -0.254 40.561 40.800 0.025 0.000 1.375 130 D HN -0.315 nan 8.370 nan 0.000 0.453 131 D N -0.863 119.564 120.400 0.044 0.000 2.378 131 D HA -0.094 4.546 4.640 -0.000 0.000 0.227 131 D C 1.388 177.719 176.300 0.051 0.000 1.012 131 D CA 0.966 54.998 54.000 0.053 0.000 0.905 131 D CB -0.278 40.552 40.800 0.050 0.000 0.895 131 D HN 0.285 nan 8.370 nan 0.000 0.532 132 S N -0.552 115.174 115.700 0.044 0.000 2.496 132 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 132 S C 0.842 175.472 174.600 0.050 0.000 0.996 132 S CA -0.566 57.659 58.200 0.041 0.000 0.927 132 S CB -0.523 62.696 63.200 0.031 0.000 0.774 132 S HN 0.238 nan 8.310 nan 0.000 0.524 133 L N 3.289 124.548 121.223 0.060 0.000 2.385 133 L HA 0.345 4.685 4.340 -0.000 0.000 0.285 133 L C 0.229 177.150 176.870 0.086 0.000 1.125 133 L CA -0.058 54.827 54.840 0.076 0.000 0.890 133 L CB 0.018 42.130 42.059 0.090 0.000 1.251 133 L HN 0.284 nan 8.230 nan 0.000 0.445 134 E N 6.612 126.858 120.200 0.077 0.000 2.493 134 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 134 E C -2.125 174.534 176.600 0.098 0.000 0.999 134 E CA -1.414 55.030 56.400 0.074 0.000 0.934 134 E CB 0.544 30.272 29.700 0.046 0.000 0.940 134 E HN 0.420 nan 8.360 nan 0.000 0.473 135 P HA -0.047 nan 4.420 nan 0.000 0.272 135 P C 0.033 177.412 177.300 0.131 0.000 1.230 135 P CA -0.171 63.012 63.100 0.138 0.000 0.788 135 P CB 0.387 32.155 31.700 0.114 0.000 0.949 136 F N 1.536 121.501 119.950 0.025 0.000 2.091 136 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 136 F C 1.975 177.740 175.800 -0.057 0.000 1.103 136 F CA 1.609 59.574 58.000 -0.057 0.000 1.228 136 F CB -0.739 38.132 39.000 -0.215 0.000 0.984 136 F HN 0.203 nan 8.300 nan 0.000 0.477 137 F N 1.231 121.082 119.950 -0.164 0.000 2.186 137 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 137 F C 2.012 177.682 175.800 -0.218 0.000 1.090 137 F CA 2.020 59.867 58.000 -0.254 0.000 1.307 137 F CB -0.683 38.255 39.000 -0.103 0.000 1.019 137 F HN 0.004 nan 8.300 nan 0.000 0.489 138 D N -0.749 119.662 120.400 0.018 0.000 2.116 138 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 138 D C 2.395 178.599 176.300 -0.160 0.000 0.998 138 D CA 1.949 55.938 54.000 -0.018 0.000 0.836 138 D CB -0.301 40.529 40.800 0.051 0.000 0.951 138 D HN 0.145 nan 8.370 nan 0.000 0.449 139 S N -0.018 115.550 115.700 -0.221 0.000 2.370 139 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 139 S C 1.801 176.167 174.600 -0.391 0.000 1.033 139 S CA 0.498 58.541 58.200 -0.261 0.000 1.011 139 S CB -0.333 62.727 63.200 -0.233 0.000 0.852 139 S HN 0.194 nan 8.310 nan 0.000 0.457 140 L N 1.791 122.616 121.223 -0.663 0.000 2.012 140 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 140 L C 2.189 178.763 176.870 -0.494 0.000 1.073 140 L CA 1.676 56.094 54.840 -0.703 0.000 0.748 140 L CB -0.683 40.733 42.059 -1.071 0.000 0.891 140 L HN 0.134 nan 8.230 nan 0.000 0.431 141 V N -0.273 119.349 119.914 -0.487 0.000 2.358 141 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 141 V C 2.643 178.621 176.094 -0.194 0.000 1.047 141 V CA 2.078 64.201 62.300 -0.295 0.000 1.035 141 V CB -0.663 31.052 31.823 -0.180 0.000 0.658 141 V HN 0.506 nan 8.190 nan 0.000 0.452 142 K N -0.387 119.908 120.400 -0.174 0.000 2.097 142 K HA -0.214 4.105 4.320 -0.000 0.000 0.206 142 K C 2.115 178.625 176.600 -0.150 0.000 1.049 142 K CA 1.658 57.868 56.287 -0.129 0.000 0.933 142 K CB -0.022 32.419 32.500 -0.100 0.000 0.717 142 K HN 0.526 nan 8.250 nan 0.000 0.442 143 Q N -0.491 119.201 119.800 -0.180 0.000 2.384 143 Q HA 0.018 4.358 4.340 -0.000 0.000 0.207 143 Q C 0.369 176.256 176.000 -0.188 0.000 0.904 143 Q CA 0.673 56.377 55.803 -0.164 0.000 0.933 143 Q CB 1.143 29.793 28.738 -0.146 0.000 1.077 143 Q HN 0.360 nan 8.270 nan 0.000 0.522 144 T N -4.049 110.374 114.554 -0.219 0.000 2.724 144 T HA 0.284 4.634 4.350 -0.000 0.000 0.274 144 T C 0.016 174.550 174.700 -0.276 0.000 0.984 144 T CA -0.718 61.254 62.100 -0.213 0.000 1.024 144 T CB 0.802 69.594 68.868 -0.128 0.000 1.320 144 T HN 0.033 nan 8.240 nan 0.000 0.555 145 H N -1.123 117.924 119.070 -0.039 0.000 2.529 145 H HA 0.466 5.022 4.556 -0.000 0.000 0.277 145 H C 0.189 175.513 175.328 -0.006 0.000 1.004 145 H CA -0.267 55.772 56.048 -0.016 0.000 1.167 145 H CB 0.084 29.846 29.762 -0.000 0.000 1.445 145 H HN 0.240 nan 8.280 nan 0.000 0.554 146 V N 3.535 123.475 119.914 0.043 0.000 2.493 146 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 146 V C -1.801 174.315 176.094 0.037 0.000 1.016 146 V CA -1.335 60.982 62.300 0.029 0.000 1.097 146 V CB 0.398 32.179 31.823 -0.068 0.000 0.947 146 V HN 0.203 nan 8.190 nan 0.000 0.479 147 P HA 0.040 nan 4.420 nan 0.000 0.267 147 P C -0.006 177.399 177.300 0.174 0.000 1.200 147 P CA -0.224 62.951 63.100 0.125 0.000 0.772 147 P CB 0.305 32.091 31.700 0.143 0.000 0.855 148 N N 2.947 121.760 118.700 0.189 0.000 3.103 148 N HA 0.170 4.910 4.740 -0.000 0.000 0.305 148 N C -0.768 174.941 175.510 0.330 0.000 1.232 148 N CA 0.068 53.307 53.050 0.314 0.000 1.190 148 N CB -1.256 37.371 38.487 0.232 0.000 1.461 148 N HN 0.341 nan 8.380 nan 0.000 0.538 149 L N -1.236 120.216 121.223 0.381 0.000 2.724 149 L HA 0.714 5.054 4.340 -0.000 0.000 0.258 149 L C -1.654 175.338 176.870 0.204 0.000 0.967 149 L CA -1.177 53.756 54.840 0.155 0.000 0.891 149 L CB 1.209 43.291 42.059 0.038 0.000 1.456 149 L HN -0.013 nan 8.230 nan 0.000 0.416 150 F N 0.019 119.880 119.950 -0.149 0.000 2.643 150 F HA 0.960 5.486 4.527 -0.000 0.000 0.314 150 F C -0.734 174.974 175.800 -0.154 0.000 1.096 150 F CA -0.390 57.507 58.000 -0.172 0.000 0.953 150 F CB 1.613 40.426 39.000 -0.312 0.000 1.345 150 F HN 0.726 nan 8.300 nan 0.000 0.468 151 S N 1.430 117.094 115.700 -0.060 0.000 2.570 151 S HA 0.858 5.327 4.470 -0.000 0.000 0.286 151 S C -1.558 173.019 174.600 -0.039 0.000 1.099 151 S CA -0.857 57.208 58.200 -0.226 0.000 0.913 151 S CB 1.917 64.825 63.200 -0.487 0.000 1.085 151 S HN 0.856 nan 8.310 nan 0.000 0.480 152 L N 1.700 122.866 121.223 -0.095 0.000 2.376 152 L HA 0.538 4.877 4.340 -0.000 0.000 0.275 152 L C -0.424 176.487 176.870 0.068 0.000 0.987 152 L CA -0.372 54.481 54.840 0.020 0.000 0.828 152 L CB 2.028 44.115 42.059 0.046 0.000 1.249 152 L HN 0.758 nan 8.230 nan 0.000 0.409 153 Q N 4.965 124.860 119.800 0.159 0.000 2.425 153 Q HA 0.469 4.809 4.340 -0.000 0.000 0.254 153 Q C -1.493 174.487 176.000 -0.035 0.000 1.032 153 Q CA -0.575 55.330 55.803 0.169 0.000 0.798 153 Q CB 1.113 29.976 28.738 0.207 0.000 1.210 153 Q HN 0.609 nan 8.270 nan 0.000 0.491 154 L N 3.676 124.819 121.223 -0.132 0.000 2.257 154 L HA 0.457 4.797 4.340 -0.000 0.000 0.290 154 L C -0.591 176.227 176.870 -0.085 0.000 1.044 154 L CA -0.820 53.798 54.840 -0.371 0.000 0.810 154 L CB 1.061 42.720 42.059 -0.667 0.000 1.193 154 L HN 0.613 nan 8.230 nan 0.000 0.425 155 c N 3.107 121.733 118.600 0.043 0.000 2.273 155 c HA 0.580 5.149 4.570 -0.000 0.000 0.328 155 c C 1.265 175.477 174.090 0.202 0.000 1.275 155 c CA -0.883 55.513 56.329 0.112 0.000 1.704 155 c CB 0.319 42.878 42.510 0.081 0.000 2.326 155 c HN 0.961 nan 8.230 nan 0.000 0.517 170 V N 1.053 120.915 119.914 -0.087 0.000 2.966 170 V HA 1.042 5.162 4.120 -0.000 0.000 0.317 170 V C 0.219 176.282 176.094 -0.051 0.000 1.070 170 V CA 0.354 62.609 62.300 -0.075 0.000 1.008 170 V CB 1.098 32.811 31.823 -0.183 0.000 1.070 170 V HN 0.727 nan 8.190 nan 0.000 0.457 171 G N -0.382 108.471 108.800 0.088 0.000 2.687 171 G HA2 0.920 4.879 3.960 -0.000 0.000 0.291 171 G HA3 0.920 4.879 3.960 -0.000 0.000 0.291 171 G C -0.468 174.545 174.900 0.190 0.000 1.420 171 G CA -0.229 44.927 45.100 0.093 0.000 0.796 171 G HN 1.755 nan 8.290 nan 0.000 0.485 172 G N -1.494 107.357 108.800 0.084 0.000 2.325 172 G HA2 0.582 4.541 3.960 -0.000 0.000 0.295 172 G HA3 0.582 4.541 3.960 -0.000 0.000 0.295 172 G C -1.404 173.498 174.900 0.003 0.000 1.274 172 G CA 0.134 45.248 45.100 0.024 0.000 0.857 172 G HN 1.276 nan 8.290 nan 0.000 0.499 173 S N -0.283 115.419 115.700 0.004 0.000 2.547 173 S HA 0.651 5.121 4.470 -0.000 0.000 0.281 173 S C -0.551 174.071 174.600 0.036 0.000 1.118 173 S CA -0.479 57.738 58.200 0.029 0.000 0.947 173 S CB 1.678 64.912 63.200 0.057 0.000 1.053 173 S HN 0.771 nan 8.310 nan 0.000 0.482 174 M N 4.787 124.403 119.600 0.028 0.000 2.044 174 M HA 0.477 4.956 4.480 -0.000 0.000 0.333 174 M C -1.639 174.686 176.300 0.042 0.000 1.004 174 M CA -0.663 54.656 55.300 0.031 0.000 0.954 174 M CB 0.165 32.754 32.600 -0.019 0.000 1.468 174 M HN 0.452 nan 8.290 nan 0.000 0.414 175 I N 6.683 127.278 120.570 0.041 0.000 2.301 175 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 175 I C -0.038 176.044 176.117 -0.059 0.000 1.046 175 I CA -0.385 60.873 61.300 -0.070 0.000 1.282 175 I CB 0.247 38.155 38.000 -0.152 0.000 1.409 175 I HN 0.626 nan 8.210 nan 0.000 0.484 176 I N 5.308 125.864 120.570 -0.024 0.000 2.325 176 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 176 I C 1.271 177.411 176.117 0.037 0.000 1.019 176 I CA 0.119 61.492 61.300 0.122 0.000 1.302 176 I CB 0.815 38.910 38.000 0.158 0.000 1.401 176 I HN 0.887 nan 8.210 nan 0.000 0.485 177 G N 4.387 113.278 108.800 0.151 0.000 2.157 177 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.248 177 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.248 177 G C 0.361 175.264 174.900 0.005 0.000 0.979 177 G CA -0.009 45.162 45.100 0.119 0.000 0.650 177 G HN 1.226 nan 8.290 nan 0.000 0.529 178 G N -1.329 107.331 108.800 -0.234 0.000 2.428 178 G HA2 0.604 4.564 3.960 -0.000 0.000 0.305 178 G HA3 0.604 4.564 3.960 -0.000 0.000 0.305 178 G C -1.589 173.135 174.900 -0.293 0.000 1.260 178 G CA -0.306 44.647 45.100 -0.245 0.000 0.853 178 G HN 0.792 nan 8.290 nan 0.000 0.480 179 I N 0.687 121.205 120.570 -0.086 0.000 2.545 179 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 179 I C -1.428 174.729 176.117 0.066 0.000 1.040 179 I CA -0.678 60.652 61.300 0.049 0.000 1.068 179 I CB 2.422 40.485 38.000 0.106 0.000 1.251 179 I HN 0.344 nan 8.210 nan 0.000 0.424 180 D N 4.681 125.158 120.400 0.128 0.000 2.392 180 D HA 0.219 4.859 4.640 -0.000 0.000 0.228 180 D C 0.814 177.045 176.300 -0.116 0.000 1.074 180 D CA -0.242 53.779 54.000 0.036 0.000 0.838 180 D CB 0.868 41.734 40.800 0.110 0.000 1.067 180 D HN 0.470 nan 8.370 nan 0.000 0.511 181 H N 1.610 120.720 119.070 0.066 0.000 2.524 181 H HA -0.073 4.483 4.556 -0.000 0.000 0.282 181 H C 1.806 176.886 175.328 -0.413 0.000 1.016 181 H CA 0.943 56.856 56.048 -0.225 0.000 1.270 181 H CB 0.108 29.776 29.762 -0.157 0.000 1.394 181 H HN 0.387 nan 8.280 nan 0.000 0.568 182 S N 0.527 116.142 115.700 -0.140 0.000 2.515 182 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 182 S C 1.855 176.341 174.600 -0.190 0.000 0.987 182 S CA 0.197 58.309 58.200 -0.147 0.000 0.936 182 S CB -0.445 62.712 63.200 -0.072 0.000 0.766 182 S HN 0.298 nan 8.310 nan 0.000 0.528 183 L N 0.275 121.328 121.223 -0.284 0.000 2.558 183 L HA 0.316 4.655 4.340 -0.000 0.000 0.225 183 L C 0.388 177.116 176.870 -0.237 0.000 1.128 183 L CA -0.155 54.480 54.840 -0.341 0.000 0.868 183 L CB -0.323 41.352 42.059 -0.642 0.000 1.006 183 L HN 0.586 nan 8.230 nan 0.000 0.454 184 Y N -2.249 117.893 120.300 -0.264 0.000 2.615 184 Y HA 0.669 5.219 4.550 -0.000 0.000 0.341 184 Y C -0.316 175.586 175.900 0.003 0.000 1.089 184 Y CA -1.490 56.564 58.100 -0.076 0.000 1.049 184 Y CB 0.952 39.421 38.460 0.015 0.000 1.296 184 Y HN -0.094 nan 8.280 nan 0.000 0.470 185 T N -0.889 113.767 114.554 0.170 0.000 2.930 185 T HA 0.776 5.126 4.350 -0.000 0.000 0.290 185 T C 0.490 175.327 174.700 0.229 0.000 1.052 185 T CA -0.220 61.932 62.100 0.087 0.000 1.017 185 T CB 1.086 69.993 68.868 0.065 0.000 1.137 185 T HN 2.228 nan 8.240 nan 0.000 0.511 186 G N 1.201 110.091 108.800 0.149 0.000 2.552 186 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.265 186 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.265 186 G C 0.033 175.092 174.900 0.267 0.000 1.234 186 G CA 0.034 45.243 45.100 0.182 0.000 0.944 186 G HN 1.583 nan 8.290 nan 0.000 0.568 187 S N -1.291 114.551 115.700 0.237 0.000 2.578 187 S HA 0.727 5.197 4.470 -0.000 0.000 0.301 187 S C 0.170 174.776 174.600 0.011 0.000 1.091 187 S CA -0.591 57.681 58.200 0.121 0.000 1.032 187 S CB 1.081 64.255 63.200 -0.044 0.000 1.064 187 S HN 0.803 nan 8.310 nan 0.000 0.508 188 L N 3.072 124.156 121.223 -0.231 0.000 2.349 188 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 188 L C -1.044 175.402 176.870 -0.706 0.000 1.115 188 L CA -0.305 54.242 54.840 -0.488 0.000 0.820 188 L CB 0.636 42.296 42.059 -0.665 0.000 1.135 188 L HN 0.689 nan 8.230 nan 0.000 0.445 189 W N 2.477 123.335 121.300 -0.737 0.000 2.656 189 W HA 0.464 5.124 4.660 -0.000 0.000 0.327 189 W C -0.834 175.049 176.519 -1.060 0.000 1.041 189 W CA -0.276 56.492 57.345 -0.962 0.000 1.229 189 W CB 1.129 29.758 29.460 -1.386 0.000 1.397 189 W HN 0.188 nan 8.180 nan 0.000 0.479 190 Y N 1.435 121.528 120.300 -0.346 0.000 2.409 190 Y HA 0.567 5.116 4.550 -0.000 0.000 0.339 190 Y C 0.515 176.565 175.900 0.250 0.000 1.033 190 Y CA -0.832 57.233 58.100 -0.059 0.000 1.094 190 Y CB 2.254 40.670 38.460 -0.072 0.000 1.210 190 Y HN 0.151 nan 8.280 nan 0.000 0.456 191 T N 4.641 119.509 114.554 0.523 0.000 2.841 191 T HA 0.489 4.839 4.350 -0.000 0.000 0.283 191 T C -2.907 171.969 174.700 0.293 0.000 1.000 191 T CA -2.642 59.741 62.100 0.472 0.000 0.977 191 T CB 1.047 70.191 68.868 0.460 0.000 0.979 191 T HN 0.231 nan 8.240 nan 0.000 0.446 192 P HA 0.247 nan 4.420 nan 0.000 0.268 192 P C -0.385 177.022 177.300 0.179 0.000 1.204 192 P CA -0.173 63.028 63.100 0.169 0.000 0.768 192 P CB 0.197 31.979 31.700 0.137 0.000 0.842 193 I N 3.766 124.442 120.570 0.178 0.000 2.494 193 I HA 0.038 4.207 4.170 -0.000 0.000 0.289 193 I C 2.047 178.263 176.117 0.167 0.000 1.106 193 I CA 0.178 61.606 61.300 0.213 0.000 1.369 193 I CB 0.281 38.434 38.000 0.254 0.000 1.410 193 I HN 0.452 nan 8.210 nan 0.000 0.523 194 R N 5.787 126.400 120.500 0.188 0.000 2.073 194 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 194 R C 0.800 177.170 176.300 0.116 0.000 1.134 194 R CA 1.278 57.469 56.100 0.152 0.000 0.952 194 R CB 0.313 30.723 30.300 0.182 0.000 0.850 194 R HN 0.559 nan 8.270 nan 0.000 0.433 195 R N 0.264 120.867 120.500 0.172 0.000 2.626 195 R HA 0.123 4.463 4.340 -0.000 0.000 0.274 195 R C -1.481 174.909 176.300 0.148 0.000 1.031 195 R CA -0.435 55.711 56.100 0.077 0.000 0.898 195 R CB 1.847 32.107 30.300 -0.066 0.000 1.222 195 R HN 0.129 nan 8.270 nan 0.000 0.455 196 E N 4.328 124.447 120.200 -0.136 0.000 1.856 196 E HA 0.068 4.417 4.350 -0.000 0.000 0.263 196 E C 0.006 176.507 176.600 -0.166 0.000 1.137 196 E CA -0.021 56.020 56.400 -0.598 0.000 1.007 196 E CB 0.255 29.295 29.700 -1.100 0.000 1.117 196 E HN 0.455 nan 8.360 nan 0.000 0.438 197 W N 1.436 122.672 121.300 -0.107 0.000 4.559 197 W HA 0.187 4.847 4.660 -0.000 0.000 0.172 197 W C -0.175 176.345 176.519 0.001 0.000 3.305 197 W CA -0.275 57.070 57.345 -0.000 0.000 1.529 197 W CB -0.642 28.812 29.460 -0.009 0.000 1.951 197 W HN 0.027 nan 8.180 nan 0.000 0.514 198 Y N 0.734 120.777 120.300 -0.428 0.000 2.260 198 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 198 Y C 0.016 175.847 175.900 -0.115 0.000 1.317 198 Y CA -0.209 57.677 58.100 -0.357 0.000 1.514 198 Y CB 0.006 38.117 38.460 -0.581 0.000 1.382 198 Y HN -0.157 nan 8.280 nan 0.000 0.581 199 Y N 0.918 121.427 120.300 0.348 0.000 2.568 199 Y HA 0.086 4.636 4.550 -0.000 0.000 0.338 199 Y C 0.417 176.476 175.900 0.265 0.000 1.245 199 Y CA -0.219 58.097 58.100 0.361 0.000 1.667 199 Y CB -0.364 38.333 38.460 0.396 0.000 1.568 199 Y HN 0.409 nan 8.280 nan 0.000 0.471 200 E N 2.973 123.393 120.200 0.367 0.000 2.259 200 E HA 0.442 4.792 4.350 -0.000 0.000 0.281 200 E C -0.688 176.077 176.600 0.276 0.000 1.027 200 E CA -0.507 56.078 56.400 0.309 0.000 0.838 200 E CB 0.856 30.830 29.700 0.456 0.000 1.066 200 E HN 0.446 nan 8.360 nan 0.000 0.401 201 V N 1.514 121.558 119.914 0.217 0.000 3.156 201 V HA 0.650 4.769 4.120 -0.000 0.000 0.311 201 V C -0.541 175.638 176.094 0.142 0.000 1.208 201 V CA -0.983 61.425 62.300 0.180 0.000 1.063 201 V CB 1.654 33.579 31.823 0.170 0.000 1.098 201 V HN 0.600 nan 8.190 nan 0.000 0.452 202 I N 1.341 121.974 120.570 0.106 0.000 2.447 202 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 202 I C -0.794 175.341 176.117 0.030 0.000 1.023 202 I CA -0.398 60.956 61.300 0.089 0.000 1.083 202 I CB 1.831 39.891 38.000 0.100 0.000 1.245 202 I HN 0.505 nan 8.210 nan 0.000 0.434 203 I N 6.672 127.263 120.570 0.036 0.000 2.395 203 I HA 0.109 4.279 4.170 -0.000 0.000 0.289 203 I C 1.132 177.293 176.117 0.073 0.000 1.023 203 I CA -0.150 61.139 61.300 -0.019 0.000 1.350 203 I CB 1.473 39.434 38.000 -0.066 0.000 1.409 203 I HN 0.502 nan 8.210 nan 0.000 0.507 204 V N 2.640 122.564 119.914 0.017 0.000 3.645 204 V HA 0.432 4.552 4.120 -0.000 0.000 0.275 204 V C 0.527 176.653 176.094 0.053 0.000 1.356 204 V CA 0.004 62.343 62.300 0.065 0.000 1.051 204 V CB -0.028 31.804 31.823 0.015 0.000 0.828 204 V HN 0.840 nan 8.190 nan 0.000 0.441 205 R N -0.417 120.034 120.500 -0.082 0.000 2.604 205 R HA 0.681 5.021 4.340 -0.000 0.000 0.261 205 R C -2.372 173.727 176.300 -0.335 0.000 1.080 205 R CA -0.346 55.625 56.100 -0.215 0.000 0.917 205 R CB 2.641 32.601 30.300 -0.567 0.000 1.252 205 R HN 0.073 nan 8.270 nan 0.000 0.456 206 V N 2.765 122.426 119.914 -0.422 0.000 2.588 206 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 206 V C -0.746 175.259 176.094 -0.148 0.000 1.042 206 V CA -0.730 61.356 62.300 -0.356 0.000 0.877 206 V CB 1.944 33.396 31.823 -0.619 0.000 0.996 206 V HN 0.761 nan 8.190 nan 0.000 0.425 207 E N 4.209 124.371 120.200 -0.062 0.000 2.222 207 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 207 E C -1.379 175.206 176.600 -0.025 0.000 0.884 207 E CA -0.797 55.587 56.400 -0.025 0.000 0.764 207 E CB 2.459 32.180 29.700 0.035 0.000 1.169 207 E HN 0.401 nan 8.360 nan 0.000 0.413 208 I N 3.365 123.924 120.570 -0.019 0.000 2.328 208 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 208 I C 0.241 176.370 176.117 0.020 0.000 1.012 208 I CA -0.487 60.813 61.300 -0.000 0.000 1.195 208 I CB 0.445 38.436 38.000 -0.014 0.000 1.350 208 I HN 0.665 nan 8.210 nan 0.000 0.464 209 N N 5.008 123.736 118.700 0.046 0.000 2.725 209 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 209 N C 1.053 176.582 175.510 0.031 0.000 1.103 209 N CA 1.357 54.437 53.050 0.051 0.000 0.707 209 N CB -0.713 37.806 38.487 0.054 0.000 1.043 209 N HN 1.100 nan 8.380 nan 0.000 0.553 210 G N -1.864 106.950 108.800 0.022 0.000 2.176 210 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.253 210 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.253 210 G C -0.199 174.703 174.900 0.002 0.000 0.979 210 G CA 0.505 45.615 45.100 0.017 0.000 0.641 210 G HN 0.554 nan 8.290 nan 0.000 0.530 211 Q N 0.728 120.526 119.800 -0.004 0.000 2.314 211 Q HA 0.447 4.787 4.340 -0.000 0.000 0.259 211 Q C -0.731 175.251 176.000 -0.029 0.000 0.951 211 Q CA -0.796 54.996 55.803 -0.018 0.000 0.909 211 Q CB 1.644 30.372 28.738 -0.015 0.000 1.236 211 Q HN 0.290 nan 8.270 nan 0.000 0.444 212 D N 1.694 122.067 120.400 -0.044 0.000 2.399 212 D HA -0.006 4.634 4.640 -0.000 0.000 0.241 212 D C 0.410 176.697 176.300 -0.023 0.000 1.133 212 D CA -0.091 53.877 54.000 -0.054 0.000 0.890 212 D CB 1.081 41.833 40.800 -0.081 0.000 1.201 212 D HN 0.347 nan 8.370 nan 0.000 0.432 213 L N 2.689 123.919 121.223 0.011 0.000 2.313 213 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 213 L C 1.461 178.353 176.870 0.038 0.000 1.119 213 L CA 0.797 55.664 54.840 0.046 0.000 0.809 213 L CB -0.614 41.526 42.059 0.134 0.000 0.933 213 L HN 0.634 nan 8.230 nan 0.000 0.449 214 K N -0.628 119.792 120.400 0.034 0.000 3.160 214 K HA -0.216 4.104 4.320 -0.000 0.000 0.280 214 K C -0.020 176.561 176.600 -0.032 0.000 1.154 214 K CA 0.567 56.849 56.287 -0.007 0.000 0.822 214 K CB -1.419 31.066 32.500 -0.025 0.000 1.239 214 K HN 0.320 nan 8.250 nan 0.000 0.489 215 M N 0.612 120.190 119.600 -0.036 0.000 2.288 215 M HA 0.106 4.586 4.480 -0.000 0.000 0.334 215 M C 0.499 176.632 176.300 -0.280 0.000 1.150 215 M CA -0.517 54.677 55.300 -0.177 0.000 1.118 215 M CB 0.571 33.010 32.600 -0.269 0.000 1.501 215 M HN -0.040 nan 8.290 nan 0.000 0.462 216 D N 1.706 121.953 120.400 -0.255 0.000 2.502 216 D HA -0.032 4.608 4.640 -0.000 0.000 0.249 216 D C 1.152 177.210 176.300 -0.403 0.000 1.188 216 D CA -0.158 53.698 54.000 -0.240 0.000 0.890 216 D CB 0.767 41.462 40.800 -0.174 0.000 1.140 216 D HN 0.791 nan 8.370 nan 0.000 0.505 217 c N 3.700 122.114 118.600 -0.311 0.000 2.419 217 c HA -0.036 4.533 4.570 -0.000 0.000 0.283 217 c C 2.298 176.285 174.090 -0.170 0.000 1.373 217 c CA 0.109 56.255 56.329 -0.305 0.000 1.781 217 c CB -0.738 41.792 42.510 0.033 0.000 1.886 217 c HN 0.699 nan 8.230 nan 0.000 0.520 218 K N 1.797 122.133 120.400 -0.108 0.000 2.160 218 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 218 K C 2.319 178.906 176.600 -0.022 0.000 1.047 218 K CA 2.167 58.450 56.287 -0.006 0.000 0.930 218 K CB -0.221 32.285 32.500 0.009 0.000 0.720 218 K HN 0.896 nan 8.250 nan 0.000 0.450 219 E N -0.968 119.131 120.200 -0.168 0.000 2.285 219 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 219 E C 1.322 177.926 176.600 0.007 0.000 0.997 219 E CA 0.760 57.086 56.400 -0.124 0.000 0.845 219 E CB -0.341 29.233 29.700 -0.209 0.000 0.782 219 E HN 0.489 nan 8.360 nan 0.000 0.491 220 Y N 1.228 121.554 120.300 0.044 0.000 2.403 220 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 220 Y C 1.152 177.083 175.900 0.052 0.000 1.143 220 Y CA 0.422 58.544 58.100 0.036 0.000 1.257 220 Y CB 0.148 38.614 38.460 0.010 0.000 0.984 220 Y HN 0.150 nan 8.280 nan 0.000 0.550 221 N N -0.897 117.932 118.700 0.215 0.000 2.338 221 N HA -0.037 4.702 4.740 -0.000 0.000 0.251 221 N C -0.864 174.751 175.510 0.175 0.000 1.199 221 N CA -0.145 53.014 53.050 0.181 0.000 0.879 221 N CB 0.153 38.756 38.487 0.195 0.000 1.159 221 N HN 0.157 nan 8.380 nan 0.000 0.514 222 Y N 2.999 123.268 120.300 -0.051 0.000 2.587 222 Y HA 0.070 4.620 4.550 -0.000 0.000 0.344 222 Y C 1.021 176.780 175.900 -0.234 0.000 1.061 222 Y CA 0.273 58.220 58.100 -0.255 0.000 1.370 222 Y CB -0.164 38.139 38.460 -0.262 0.000 1.163 222 Y HN 0.185 nan 8.280 nan 0.000 0.527 223 D N 2.310 122.515 120.400 -0.326 0.000 4.107 223 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 223 D C -0.749 175.662 176.300 0.184 0.000 0.972 223 D CA 2.299 56.242 54.000 -0.095 0.000 2.275 223 D CB -1.053 39.576 40.800 -0.286 0.000 1.156 223 D HN 0.773 nan 8.370 nan 0.000 0.442 224 K N -1.191 119.257 120.400 0.081 0.000 2.735 224 K HA 0.691 5.011 4.320 -0.000 0.000 0.295 224 K C -1.634 174.997 176.600 0.052 0.000 1.052 224 K CA -0.786 55.579 56.287 0.130 0.000 0.853 224 K CB 1.298 33.884 32.500 0.144 0.000 1.535 224 K HN 0.101 nan 8.250 nan 0.000 0.383 225 S N 0.683 116.427 115.700 0.074 0.000 2.557 225 S HA 0.663 5.133 4.470 -0.000 0.000 0.291 225 S C -0.661 173.970 174.600 0.050 0.000 1.116 225 S CA -0.843 57.385 58.200 0.046 0.000 0.992 225 S CB 0.691 63.934 63.200 0.073 0.000 1.028 225 S HN 0.593 nan 8.310 nan 0.000 0.484 226 I N -0.872 119.710 120.570 0.019 0.000 2.934 226 I HA 0.821 4.991 4.170 -0.000 0.000 0.306 226 I C -1.330 174.866 176.117 0.133 0.000 1.110 226 I CA -1.324 60.016 61.300 0.067 0.000 1.019 226 I CB 1.920 39.877 38.000 -0.071 0.000 1.227 226 I HN 0.282 nan 8.210 nan 0.000 0.434 227 V N 2.599 122.655 119.914 0.237 0.000 2.328 227 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 227 V C -0.980 175.296 176.094 0.303 0.000 1.021 227 V CA 0.029 62.483 62.300 0.255 0.000 0.838 227 V CB 0.774 32.734 31.823 0.229 0.000 0.999 227 V HN 0.769 nan 8.190 nan 0.000 0.447 228 D N 3.034 123.561 120.400 0.212 0.000 2.473 228 D HA 0.254 4.893 4.640 -0.000 0.000 0.253 228 D C 1.030 177.407 176.300 0.129 0.000 1.233 228 D CA -0.105 54.002 54.000 0.178 0.000 0.908 228 D CB 2.073 42.954 40.800 0.135 0.000 1.170 228 D HN 0.456 nan 8.370 nan 0.000 0.558 229 S N 1.518 117.277 115.700 0.099 0.000 2.515 229 S HA 0.040 4.509 4.470 -0.000 0.000 0.231 229 S C 1.788 176.421 174.600 0.054 0.000 0.987 229 S CA 0.554 58.789 58.200 0.058 0.000 0.936 229 S CB 0.102 63.295 63.200 -0.013 0.000 0.766 229 S HN 0.422 nan 8.310 nan 0.000 0.528 230 G N 0.442 109.268 108.800 0.042 0.000 2.880 230 G HA2 0.228 4.188 3.960 -0.000 0.000 0.209 230 G HA3 0.228 4.188 3.960 -0.000 0.000 0.209 230 G C 0.238 175.153 174.900 0.025 0.000 1.157 230 G CA 0.086 45.192 45.100 0.010 0.000 0.779 230 G HN 0.490 nan 8.290 nan 0.000 0.539 231 T N 0.273 114.859 114.554 0.052 0.000 2.794 231 T HA 0.378 4.727 4.350 -0.000 0.000 0.280 231 T C 1.292 176.029 174.700 0.062 0.000 0.987 231 T CA -0.331 61.797 62.100 0.046 0.000 0.993 231 T CB 1.943 70.837 68.868 0.043 0.000 0.939 231 T HN -0.054 nan 8.240 nan 0.000 0.449 232 T N 3.074 117.659 114.554 0.052 0.000 2.770 232 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 232 T C 1.079 175.813 174.700 0.057 0.000 1.039 232 T CA 0.911 63.050 62.100 0.064 0.000 1.142 232 T CB -0.064 68.833 68.868 0.048 0.000 0.868 232 T HN 0.401 nan 8.240 nan 0.000 0.435 233 N N 1.168 119.887 118.700 0.031 0.000 2.493 233 N HA 0.267 5.007 4.740 -0.000 0.000 0.275 233 N C -0.687 174.833 175.510 0.017 0.000 1.186 233 N CA -0.453 52.603 53.050 0.011 0.000 0.978 233 N CB 0.409 38.883 38.487 -0.020 0.000 1.184 233 N HN 0.175 nan 8.380 nan 0.000 0.487 234 L N 1.857 123.083 121.223 0.005 0.000 2.369 234 L HA 0.212 4.552 4.340 -0.000 0.000 0.279 234 L C -0.133 176.731 176.870 -0.009 0.000 1.108 234 L CA -0.067 54.778 54.840 0.008 0.000 0.852 234 L CB 0.018 42.078 42.059 0.002 0.000 1.169 234 L HN 0.311 nan 8.230 nan 0.000 0.452 235 R N 5.765 126.262 120.500 -0.005 0.000 2.338 235 R HA 0.620 4.959 4.340 -0.000 0.000 0.317 235 R C -1.139 175.165 176.300 0.007 0.000 0.968 235 R CA -0.635 55.453 56.100 -0.021 0.000 0.849 235 R CB 1.800 32.075 30.300 -0.041 0.000 1.128 235 R HN 0.589 nan 8.270 nan 0.000 0.448 236 L N 4.267 125.514 121.223 0.040 0.000 2.346 236 L HA 0.519 4.859 4.340 -0.000 0.000 0.274 236 L C -2.267 174.661 176.870 0.097 0.000 1.007 236 L CA -2.705 52.198 54.840 0.104 0.000 0.818 236 L CB 2.141 44.325 42.059 0.208 0.000 1.284 236 L HN 0.290 nan 8.230 nan 0.000 0.424 237 P HA -0.022 nan 4.420 nan 0.000 0.266 237 P C 0.274 177.662 177.300 0.146 0.000 1.193 237 P CA -0.044 63.106 63.100 0.083 0.000 0.770 237 P CB 0.715 32.487 31.700 0.119 0.000 0.836 238 K N 3.408 123.877 120.400 0.115 0.000 2.032 238 K HA -0.282 4.038 4.320 -0.000 0.000 0.218 238 K C 1.551 178.275 176.600 0.207 0.000 1.054 238 K CA 2.154 58.535 56.287 0.158 0.000 0.941 238 K CB -0.199 32.367 32.500 0.109 0.000 0.720 238 K HN 0.270 nan 8.250 nan 0.000 0.449 239 K N -0.085 120.407 120.400 0.153 0.000 2.063 239 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 239 K C 2.049 178.714 176.600 0.109 0.000 1.048 239 K CA 1.730 58.080 56.287 0.106 0.000 0.928 239 K CB -0.114 32.419 32.500 0.055 0.000 0.713 239 K HN 0.043 nan 8.250 nan 0.000 0.442 240 V N 1.088 121.091 119.914 0.148 0.000 2.358 240 V HA -0.233 3.886 4.120 -0.000 0.000 0.246 240 V C 1.987 178.182 176.094 0.167 0.000 1.047 240 V CA 1.644 64.051 62.300 0.178 0.000 1.035 240 V CB -0.584 31.396 31.823 0.262 0.000 0.658 240 V HN 0.227 nan 8.190 nan 0.000 0.452 241 F N 1.268 121.258 119.950 0.068 0.000 2.095 241 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 241 F C 2.398 178.227 175.800 0.049 0.000 1.104 241 F CA 2.260 60.297 58.000 0.062 0.000 1.232 241 F CB -0.334 38.706 39.000 0.067 0.000 0.987 241 F HN 0.177 nan 8.300 nan 0.000 0.475 242 E N 0.064 120.255 120.200 -0.015 0.000 2.049 242 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 242 E C 2.320 178.807 176.600 -0.188 0.000 1.007 242 E CA 1.390 57.714 56.400 -0.126 0.000 0.809 242 E CB -0.448 29.264 29.700 0.021 0.000 0.749 242 E HN 0.514 nan 8.360 nan 0.000 0.450 243 A N 0.837 123.600 122.820 -0.095 0.000 1.898 243 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 243 A C 2.315 179.823 177.584 -0.126 0.000 1.181 243 A CA 1.674 53.660 52.037 -0.086 0.000 0.620 243 A CB -0.633 18.357 19.000 -0.018 0.000 0.819 243 A HN 0.368 nan 8.150 nan 0.000 0.442 244 A N -0.537 122.207 122.820 -0.127 0.000 1.858 244 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 244 A C 2.255 179.697 177.584 -0.237 0.000 1.190 244 A CA 1.863 53.818 52.037 -0.137 0.000 0.617 244 A CB -1.084 17.872 19.000 -0.073 0.000 0.827 244 A HN 0.381 nan 8.150 nan 0.000 0.443 245 V N -0.119 119.537 119.914 -0.430 0.000 2.287 245 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 245 V C 3.086 178.860 176.094 -0.534 0.000 1.053 245 V CA 2.049 64.013 62.300 -0.560 0.000 1.027 245 V CB -1.179 30.153 31.823 -0.818 0.000 0.646 245 V HN 0.640 nan 8.190 nan 0.000 0.447 246 A N -1.091 121.492 122.820 -0.396 0.000 1.948 246 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 246 A C 2.546 179.981 177.584 -0.249 0.000 1.177 246 A CA 2.516 54.373 52.037 -0.301 0.000 0.636 246 A CB -0.734 18.146 19.000 -0.199 0.000 0.815 246 A HN 0.502 nan 8.150 nan 0.000 0.449 247 S N -0.760 114.818 115.700 -0.203 0.000 2.377 247 S HA -0.037 4.432 4.470 -0.000 0.000 0.223 247 S C 1.871 176.390 174.600 -0.136 0.000 1.030 247 S CA 1.109 59.226 58.200 -0.139 0.000 0.970 247 S CB -0.467 62.678 63.200 -0.093 0.000 0.830 247 S HN 0.486 nan 8.310 nan 0.000 0.473 248 I N 1.286 121.757 120.570 -0.165 0.000 2.252 248 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 248 I C 2.598 178.603 176.117 -0.187 0.000 1.102 248 I CA 1.163 62.412 61.300 -0.086 0.000 1.385 248 I CB -0.305 37.694 38.000 -0.001 0.000 1.064 248 I HN 0.259 nan 8.210 nan 0.000 0.414 249 K N 1.133 121.225 120.400 -0.513 0.000 2.032 249 K HA -0.218 4.101 4.320 -0.000 0.000 0.209 249 K C 2.202 178.671 176.600 -0.219 0.000 1.048 249 K CA 1.737 57.689 56.287 -0.558 0.000 0.927 249 K CB -0.145 31.904 32.500 -0.752 0.000 0.712 249 K HN 0.343 nan 8.250 nan 0.000 0.441 250 A N 0.522 123.230 122.820 -0.187 0.000 1.968 250 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 250 A C 2.166 179.701 177.584 -0.082 0.000 1.169 250 A CA 1.501 53.469 52.037 -0.116 0.000 0.638 250 A CB -0.449 18.488 19.000 -0.105 0.000 0.812 250 A HN 0.423 nan 8.150 nan 0.000 0.446 251 A N 0.068 122.849 122.820 -0.064 0.000 2.066 251 A HA 0.074 4.394 4.320 -0.000 0.000 0.218 251 A C 1.872 179.432 177.584 -0.040 0.000 1.157 251 A CA 1.666 53.687 52.037 -0.028 0.000 0.670 251 A CB -0.462 18.549 19.000 0.018 0.000 0.804 251 A HN 0.988 nan 8.150 nan 0.000 0.453 252 S N -0.563 115.103 115.700 -0.057 0.000 2.624 252 S HA 0.154 4.624 4.470 -0.000 0.000 0.246 252 S C 0.829 175.329 174.600 -0.166 0.000 1.072 252 S CA 0.392 58.506 58.200 -0.143 0.000 1.045 252 S CB -0.412 62.682 63.200 -0.177 0.000 0.851 252 S HN 0.645 nan 8.310 nan 0.000 0.480 253 S N 0.386 116.010 115.700 -0.128 0.000 2.727 253 S HA -0.024 4.445 4.470 -0.000 0.000 0.226 253 S C 1.168 175.669 174.600 -0.165 0.000 0.963 253 S CA 0.414 58.534 58.200 -0.132 0.000 0.950 253 S CB -1.008 62.137 63.200 -0.092 0.000 0.779 253 S HN 0.515 nan 8.310 nan 0.000 0.532 254 T N 0.985 115.418 114.554 -0.201 0.000 3.023 254 T HA 0.164 4.514 4.350 -0.000 0.000 0.266 254 T C 0.560 175.117 174.700 -0.239 0.000 1.093 254 T CA 0.751 62.737 62.100 -0.189 0.000 1.129 254 T CB 0.029 68.792 68.868 -0.175 0.000 0.899 254 T HN 0.601 nan 8.240 nan 0.000 0.491 258 P HA 0.102 nan 4.420 nan 0.000 0.268 258 P C 0.023 177.461 177.300 0.231 0.000 1.208 258 P CA -0.043 63.145 63.100 0.147 0.000 0.777 258 P CB 0.774 32.505 31.700 0.051 0.000 0.875 259 D N 1.164 121.706 120.400 0.237 0.000 2.144 259 D HA -0.099 4.540 4.640 -0.000 0.000 0.200 259 D C 2.039 178.503 176.300 0.272 0.000 0.978 259 D CA 1.746 55.928 54.000 0.303 0.000 0.833 259 D CB -0.764 40.159 40.800 0.205 0.000 0.961 259 D HN 0.586 nan 8.370 nan 0.000 0.470 260 G N 0.348 109.254 108.800 0.177 0.000 2.443 260 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 260 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 260 G C 1.391 176.369 174.900 0.131 0.000 1.131 260 G CA 0.162 45.349 45.100 0.144 0.000 0.775 260 G HN 0.229 nan 8.290 nan 0.000 0.547 261 F N 0.684 120.577 119.950 -0.095 0.000 2.126 261 F HA -0.088 4.438 4.527 -0.000 0.000 0.299 261 F C 2.161 177.852 175.800 -0.182 0.000 1.096 261 F CA 1.239 59.089 58.000 -0.249 0.000 1.255 261 F CB -0.368 38.309 39.000 -0.539 0.000 0.997 261 F HN 0.259 nan 8.300 nan 0.000 0.479 262 W N 0.331 121.519 121.300 -0.187 0.000 2.425 262 W HA 0.002 4.661 4.660 -0.000 0.000 0.277 262 W C 1.774 178.378 176.519 0.143 0.000 1.231 262 W CA 0.451 57.633 57.345 -0.272 0.000 1.248 262 W CB -0.431 28.937 29.460 -0.154 0.000 1.117 262 W HN -0.022 nan 8.180 nan 0.000 0.568 263 L N 0.345 121.760 121.223 0.322 0.000 2.592 263 L HA 0.334 4.674 4.340 -0.000 0.000 0.227 263 L C 1.656 178.614 176.870 0.147 0.000 1.127 263 L CA 0.492 55.499 54.840 0.278 0.000 0.884 263 L CB -0.829 41.361 42.059 0.218 0.000 1.065 263 L HN 0.174 nan 8.230 nan 0.000 0.457 264 G N 0.763 109.631 108.800 0.112 0.000 2.221 264 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.265 264 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.265 264 G C 0.564 175.501 174.900 0.062 0.000 1.041 264 G CA 0.489 45.632 45.100 0.072 0.000 0.807 264 G HN 0.516 nan 8.290 nan 0.000 0.502 265 E N -0.684 119.559 120.200 0.072 0.000 2.415 265 E HA 0.133 4.483 4.350 -0.000 0.000 0.197 265 E C 1.230 177.864 176.600 0.057 0.000 1.007 265 E CA 0.984 57.422 56.400 0.063 0.000 0.890 265 E CB 0.181 29.925 29.700 0.073 0.000 0.891 265 E HN 0.895 nan 8.360 nan 0.000 0.496 266 Q N -0.366 119.476 119.800 0.071 0.000 2.575 266 Q HA 0.409 4.748 4.340 -0.000 0.000 0.290 266 Q C -1.067 174.989 176.000 0.094 0.000 0.963 266 Q CA -0.759 55.078 55.803 0.056 0.000 0.783 266 Q CB 1.068 29.824 28.738 0.030 0.000 1.467 266 Q HN -0.076 nan 8.270 nan 0.000 0.402 267 L N 0.437 121.682 121.223 0.036 0.000 2.416 267 L HA 0.763 5.103 4.340 -0.000 0.000 0.262 267 L C -0.436 176.344 176.870 -0.151 0.000 1.093 267 L CA -1.283 53.571 54.840 0.024 0.000 0.801 267 L CB 1.576 43.626 42.059 -0.016 0.000 1.191 267 L HN 0.419 nan 8.230 nan 0.000 0.459 268 V N 0.062 119.782 119.914 -0.324 0.000 2.656 268 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 268 V C -0.710 174.928 176.094 -0.759 0.000 1.051 268 V CA -0.474 61.359 62.300 -0.779 0.000 0.893 268 V CB 2.033 32.911 31.823 -1.574 0.000 0.999 268 V HN 0.852 nan 8.190 nan 0.000 0.426 269 c N 4.485 122.618 118.600 -0.778 0.000 2.455 269 c HA 0.707 5.277 4.570 -0.000 0.000 0.320 269 c C -0.602 173.104 174.090 -0.640 0.000 1.226 269 c CA -1.025 54.993 56.329 -0.520 0.000 1.569 269 c CB 1.175 43.527 42.510 -0.263 0.000 2.200 269 c HN 0.853 nan 8.230 nan 0.000 0.491 270 W N 0.692 121.977 121.300 -0.024 0.000 2.902 270 W HA 0.443 5.103 4.660 -0.000 0.000 0.346 270 W C -0.038 176.475 176.519 -0.011 0.000 1.139 270 W CA -0.572 56.758 57.345 -0.025 0.000 1.139 270 W CB 0.859 30.294 29.460 -0.042 0.000 1.439 270 W HN 0.625 nan 8.180 nan 0.000 0.558 271 Q N 1.067 121.005 119.800 0.230 0.000 2.392 271 Q HA 0.318 4.658 4.340 -0.000 0.000 0.262 271 Q C 0.140 176.212 176.000 0.120 0.000 1.003 271 Q CA 0.038 55.916 55.803 0.125 0.000 0.888 271 Q CB 1.091 29.883 28.738 0.090 0.000 1.260 271 Q HN 0.473 nan 8.270 nan 0.000 0.435 272 A N 2.239 125.106 122.820 0.079 0.000 2.545 272 A HA 0.336 4.656 4.320 -0.000 0.000 0.253 272 A C 1.077 178.696 177.584 0.058 0.000 1.074 272 A CA 0.799 52.877 52.037 0.069 0.000 0.760 272 A CB -0.800 18.226 19.000 0.044 0.000 1.005 272 A HN 1.177 nan 8.150 nan 0.000 0.506 273 G N 1.963 110.800 108.800 0.062 0.000 2.148 273 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.254 273 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.254 273 G C 0.719 175.617 174.900 -0.003 0.000 0.981 273 G CA 1.322 46.447 45.100 0.041 0.000 0.670 273 G HN 2.091 nan 8.290 nan 0.000 0.528 274 T N -2.281 112.258 114.554 -0.027 0.000 3.085 274 T HA 0.383 4.733 4.350 -0.000 0.000 0.264 274 T C 0.875 175.399 174.700 -0.292 0.000 1.019 274 T CA 0.842 62.890 62.100 -0.087 0.000 0.910 274 T CB 0.333 69.198 68.868 -0.006 0.000 1.059 274 T HN 0.403 nan 8.240 nan 0.000 0.542 275 T N 5.962 120.264 114.554 -0.420 0.000 2.778 275 T HA 0.189 4.538 4.350 -0.000 0.000 0.282 275 T C -2.389 171.689 174.700 -1.037 0.000 0.983 275 T CA -0.554 60.957 62.100 -0.982 0.000 1.193 275 T CB 0.438 68.617 68.868 -1.148 0.000 0.938 275 T HN 0.264 nan 8.240 nan 0.000 0.523 276 P HA 0.181 nan 4.420 nan 0.000 0.247 276 P C 0.009 177.138 177.300 -0.286 0.000 1.756 276 P CA -0.459 62.313 63.100 -0.546 0.000 1.117 276 P CB -0.042 31.393 31.700 -0.441 0.000 1.869 277 W N 1.909 123.148 121.300 -0.101 0.000 2.388 277 W HA -0.144 4.516 4.660 -0.000 0.000 0.294 277 W C 1.684 178.263 176.519 0.101 0.000 1.212 277 W CA 0.326 57.678 57.345 0.012 0.000 1.271 277 W CB -0.812 28.632 29.460 -0.027 0.000 1.126 277 W HN 0.223 nan 8.180 nan 0.000 0.535 278 N N 0.572 119.397 118.700 0.209 0.000 2.396 278 N HA -0.115 4.625 4.740 -0.000 0.000 0.180 278 N C 1.629 177.161 175.510 0.037 0.000 1.028 278 N CA 1.499 54.596 53.050 0.078 0.000 0.893 278 N CB -0.543 37.890 38.487 -0.090 0.000 0.967 278 N HN 0.266 nan 8.380 nan 0.000 0.440 279 I N -2.798 117.757 120.570 -0.025 0.000 2.756 279 I HA 0.023 4.193 4.170 -0.000 0.000 0.262 279 I C -0.357 175.661 176.117 -0.166 0.000 1.225 279 I CA 0.741 61.946 61.300 -0.159 0.000 1.472 279 I CB -0.251 37.567 38.000 -0.303 0.000 1.094 279 I HN -0.217 nan 8.210 nan 0.000 0.454 280 F N 3.448 123.512 119.950 0.190 0.000 2.394 280 F HA 0.541 5.068 4.527 -0.000 0.000 0.340 280 F C -2.001 173.969 175.800 0.285 0.000 1.105 280 F CA -2.774 55.417 58.000 0.317 0.000 1.124 280 F CB 0.433 39.684 39.000 0.417 0.000 1.145 280 F HN -0.125 nan 8.300 nan 0.000 0.505 281 P HA 0.230 nan 4.420 nan 0.000 0.279 281 P C -0.743 176.781 177.300 0.373 0.000 1.252 281 P CA -0.368 62.925 63.100 0.321 0.000 0.811 281 P CB 1.506 33.340 31.700 0.223 0.000 1.035 282 V N -0.006 120.053 119.914 0.242 0.000 2.881 282 V HA 0.400 4.520 4.120 -0.000 0.000 0.303 282 V C 0.133 176.326 176.094 0.165 0.000 1.070 282 V CA -0.276 62.156 62.300 0.219 0.000 1.074 282 V CB -0.050 31.853 31.823 0.133 0.000 1.012 282 V HN 0.295 nan 8.190 nan 0.000 0.482 283 I N 2.762 123.420 120.570 0.147 0.000 2.418 283 I HA 0.445 4.615 4.170 -0.000 0.000 0.287 283 I C -0.142 175.977 176.117 0.004 0.000 1.008 283 I CA -0.169 61.160 61.300 0.048 0.000 1.104 283 I CB 1.955 39.953 38.000 -0.003 0.000 1.264 283 I HN 0.688 nan 8.210 nan 0.000 0.438 284 S N 7.067 122.737 115.700 -0.050 0.000 2.449 284 S HA 0.649 5.119 4.470 -0.000 0.000 0.310 284 S C -0.418 174.082 174.600 -0.166 0.000 1.096 284 S CA -0.625 57.494 58.200 -0.135 0.000 1.095 284 S CB 1.322 64.416 63.200 -0.177 0.000 1.007 284 S HN 0.350 nan 8.310 nan 0.000 0.474 285 L N 3.476 124.542 121.223 -0.261 0.000 2.296 285 L HA 0.511 4.851 4.340 -0.000 0.000 0.286 285 L C -1.243 175.383 176.870 -0.406 0.000 1.023 285 L CA -0.837 53.832 54.840 -0.286 0.000 0.812 285 L CB 0.649 42.526 42.059 -0.304 0.000 1.223 285 L HN 0.590 nan 8.230 nan 0.000 0.421 286 Y N 3.737 123.774 120.300 -0.438 0.000 2.326 286 Y HA 0.517 5.066 4.550 -0.000 0.000 0.337 286 Y C 0.100 175.703 175.900 -0.496 0.000 1.023 286 Y CA -0.355 57.456 58.100 -0.482 0.000 1.143 286 Y CB 1.135 39.365 38.460 -0.384 0.000 1.183 286 Y HN 0.355 nan 8.280 nan 0.000 0.485 287 L N 3.998 124.847 121.223 -0.625 0.000 2.334 287 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 287 L C 0.099 176.746 176.870 -0.372 0.000 1.013 287 L CA -1.104 53.399 54.840 -0.562 0.000 0.816 287 L CB 1.623 43.177 42.059 -0.842 0.000 1.278 287 L HN 0.594 nan 8.230 nan 0.000 0.431 288 M N 1.424 120.960 119.600 -0.105 0.000 2.251 288 M HA 0.158 4.638 4.480 -0.000 0.000 0.343 288 M C 0.512 176.920 176.300 0.180 0.000 1.245 288 M CA 0.376 55.704 55.300 0.046 0.000 1.061 288 M CB 0.625 33.274 32.600 0.083 0.000 1.723 288 M HN 0.762 nan 8.290 nan 0.000 0.449 289 G N 3.310 112.269 108.800 0.264 0.000 2.525 289 G HA2 0.218 4.178 3.960 -0.000 0.000 0.287 289 G HA3 0.218 4.178 3.960 -0.000 0.000 0.287 289 G C 0.046 175.120 174.900 0.291 0.000 1.350 289 G CA -0.419 44.934 45.100 0.422 0.000 1.039 289 G HN 0.887 nan 8.290 nan 0.000 0.513 290 E N -1.658 118.703 120.200 0.268 0.000 2.358 290 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 290 E C 0.160 176.835 176.600 0.125 0.000 1.010 290 E CA 0.241 56.740 56.400 0.166 0.000 0.856 290 E CB 0.398 30.169 29.700 0.118 0.000 0.795 290 E HN 0.048 nan 8.360 nan 0.000 0.504 291 V N 1.605 121.606 119.914 0.145 0.000 2.555 291 V HA 0.100 4.220 4.120 -0.000 0.000 0.302 291 V C 0.209 176.368 176.094 0.109 0.000 1.038 291 V CA -0.787 61.579 62.300 0.111 0.000 0.887 291 V CB 1.867 33.755 31.823 0.109 0.000 0.991 291 V HN 0.012 nan 8.190 nan 0.000 0.434 292 T N 5.266 119.869 114.554 0.082 0.000 2.819 292 T HA -0.033 4.317 4.350 -0.000 0.000 0.282 292 T C 0.983 175.729 174.700 0.078 0.000 1.013 292 T CA 0.897 63.039 62.100 0.071 0.000 1.159 292 T CB -0.393 68.507 68.868 0.053 0.000 1.007 292 T HN 0.865 nan 8.240 nan 0.000 0.514 293 N N 0.727 119.473 118.700 0.077 0.000 2.778 293 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 293 N C -0.143 175.430 175.510 0.106 0.000 1.069 293 N CA 1.008 54.105 53.050 0.078 0.000 0.831 293 N CB -0.520 38.004 38.487 0.062 0.000 1.142 293 N HN 0.759 nan 8.380 nan 0.000 0.573 294 Q N 0.938 120.818 119.800 0.134 0.000 2.333 294 Q HA 0.568 4.907 4.340 -0.000 0.000 0.267 294 Q C -0.451 175.684 176.000 0.226 0.000 1.012 294 Q CA -0.223 55.689 55.803 0.183 0.000 0.824 294 Q CB 1.713 30.569 28.738 0.197 0.000 1.290 294 Q HN 0.300 nan 8.270 nan 0.000 0.449 295 S N 3.056 118.910 115.700 0.258 0.000 2.745 295 S HA 0.896 5.366 4.470 -0.000 0.000 0.306 295 S C -0.647 174.161 174.600 0.348 0.000 1.137 295 S CA -0.634 57.718 58.200 0.254 0.000 0.900 295 S CB 1.347 64.644 63.200 0.161 0.000 1.176 295 S HN 0.563 nan 8.310 nan 0.000 0.520 296 F N -1.266 118.725 119.950 0.069 0.000 2.664 296 F HA 0.894 5.420 4.527 -0.000 0.000 0.317 296 F C -0.784 174.836 175.800 -0.300 0.000 1.108 296 F CA -1.339 56.577 58.000 -0.141 0.000 0.957 296 F CB 1.321 40.053 39.000 -0.447 0.000 1.365 296 F HN 0.948 nan 8.300 nan 0.000 0.475 297 R N 1.969 122.230 120.500 -0.399 0.000 2.750 297 R HA 0.828 5.168 4.340 -0.000 0.000 0.281 297 R C -1.559 174.454 176.300 -0.478 0.000 0.972 297 R CA -0.923 54.703 56.100 -0.789 0.000 0.912 297 R CB 2.341 31.709 30.300 -1.554 0.000 1.187 297 R HN 0.985 nan 8.270 nan 0.000 0.464 298 I N -0.548 119.693 120.570 -0.547 0.000 2.441 298 I HA 0.578 4.747 4.170 -0.000 0.000 0.295 298 I C -1.073 174.927 176.117 -0.196 0.000 0.994 298 I CA -0.691 60.350 61.300 -0.432 0.000 1.144 298 I CB 2.549 39.992 38.000 -0.928 0.000 1.314 298 I HN 0.563 nan 8.210 nan 0.000 0.445 299 T N 7.430 122.026 114.554 0.070 0.000 2.840 299 T HA 0.604 4.954 4.350 -0.000 0.000 0.287 299 T C -0.178 174.629 174.700 0.178 0.000 0.991 299 T CA -0.415 61.732 62.100 0.077 0.000 0.964 299 T CB 1.306 70.180 68.868 0.010 0.000 0.954 299 T HN 0.646 nan 8.240 nan 0.000 0.438 300 I N 0.946 121.606 120.570 0.150 0.000 2.863 300 I HA 0.759 4.928 4.170 -0.000 0.000 0.311 300 I C -0.853 175.338 176.117 0.125 0.000 1.026 300 I CA -1.342 60.017 61.300 0.099 0.000 1.077 300 I CB 1.148 39.236 38.000 0.146 0.000 1.262 300 I HN 0.415 nan 8.210 nan 0.000 0.461 301 L N 2.530 123.778 121.223 0.042 0.000 2.365 301 L HA 0.544 4.884 4.340 -0.000 0.000 0.267 301 L C -1.544 175.199 176.870 -0.212 0.000 1.033 301 L CA -1.731 53.104 54.840 -0.009 0.000 0.802 301 L CB 0.968 42.967 42.059 -0.100 0.000 1.267 301 L HN 0.414 nan 8.230 nan 0.000 0.457 302 P HA -0.191 nan 4.420 nan 0.000 0.218 302 P C 1.026 177.892 177.300 -0.723 0.000 1.146 302 P CA 1.185 63.677 63.100 -1.012 0.000 0.813 302 P CB 0.249 31.799 31.700 -0.250 0.000 0.778 303 Q N -0.315 118.981 119.800 -0.839 0.000 2.197 303 Q HA -0.210 4.130 4.340 -0.000 0.000 0.207 303 Q C 2.329 178.131 176.000 -0.329 0.000 0.984 303 Q CA 1.822 57.118 55.803 -0.845 0.000 0.869 303 Q CB -0.647 27.649 28.738 -0.738 0.000 0.906 303 Q HN 0.335 nan 8.270 nan 0.000 0.426 304 Q N -1.776 117.877 119.800 -0.245 0.000 2.165 304 Q HA -0.048 4.292 4.340 -0.000 0.000 0.197 304 Q C 1.399 177.406 176.000 0.012 0.000 0.952 304 Q CA 1.140 56.903 55.803 -0.067 0.000 0.848 304 Q CB 0.021 28.753 28.738 -0.009 0.000 0.931 304 Q HN 0.711 nan 8.270 nan 0.000 0.470 305 Y N -1.704 118.597 120.300 0.002 0.000 2.482 305 Y HA 0.387 4.937 4.550 -0.000 0.000 0.270 305 Y C -0.141 175.757 175.900 -0.004 0.000 1.152 305 Y CA -0.262 57.812 58.100 -0.044 0.000 1.292 305 Y CB 0.038 38.442 38.460 -0.094 0.000 1.070 305 Y HN -0.176 nan 8.280 nan 0.000 0.528 306 L N 3.406 124.615 121.223 -0.024 0.000 2.297 306 L HA 0.435 4.774 4.340 -0.000 0.000 0.277 306 L C -0.071 177.019 176.870 0.368 0.000 1.040 306 L CA -0.501 54.456 54.840 0.194 0.000 0.867 306 L CB 1.011 43.115 42.059 0.075 0.000 1.244 306 L HN 0.118 nan 8.230 nan 0.000 0.433 307 R N 4.925 125.622 120.500 0.328 0.000 2.202 307 R HA 0.389 4.729 4.340 -0.000 0.000 0.334 307 R C -2.462 173.998 176.300 0.267 0.000 1.036 307 R CA -1.547 54.716 56.100 0.270 0.000 0.878 307 R CB 1.130 31.519 30.300 0.149 0.000 1.067 307 R HN 0.190 nan 8.270 nan 0.000 0.457 308 P HA -0.022 nan 4.420 nan 0.000 0.268 308 P C -0.842 176.401 177.300 -0.094 0.000 1.205 308 P CA -0.119 62.870 63.100 -0.184 0.000 0.771 308 P CB 0.940 32.531 31.700 -0.182 0.000 0.858 319 c N 2.338 120.811 118.600 -0.213 0.000 2.295 319 c HA 0.626 5.196 4.570 -0.000 0.000 0.331 319 c C -0.320 173.632 174.090 -0.229 0.000 1.280 319 c CA -0.647 55.586 56.329 -0.160 0.000 1.746 319 c CB -0.845 41.589 42.510 -0.127 0.000 2.328 319 c HN 0.373 nan 8.230 nan 0.000 0.521 320 Y N 0.997 121.297 120.300 0.000 0.000 2.468 320 Y HA 0.535 5.085 4.550 -0.000 0.000 0.342 320 Y C 0.284 176.269 175.900 0.141 0.000 1.021 320 Y CA -0.828 57.335 58.100 0.105 0.000 1.079 320 Y CB 1.070 39.655 38.460 0.208 0.000 1.226 320 Y HN 0.518 nan 8.280 nan 0.000 0.460 321 K N 2.024 122.610 120.400 0.310 0.000 2.159 321 K HA 0.343 4.663 4.320 -0.000 0.000 0.266 321 K C -1.213 175.568 176.600 0.303 0.000 0.975 321 K CA -0.735 55.712 56.287 0.266 0.000 0.865 321 K CB 0.690 33.277 32.500 0.144 0.000 1.087 321 K HN 0.601 nan 8.250 nan 0.000 0.446 322 F N 3.491 123.448 119.950 0.011 0.000 2.519 322 F HA 0.172 4.698 4.527 -0.000 0.000 0.375 322 F C 0.444 176.273 175.800 0.048 0.000 1.084 322 F CA -0.157 57.790 58.000 -0.087 0.000 1.147 322 F CB 0.548 39.175 39.000 -0.622 0.000 1.088 322 F HN 0.646 nan 8.300 nan 0.000 0.555 323 A N 7.578 130.242 122.820 -0.260 0.000 2.462 323 A HA 0.358 4.678 4.320 -0.000 0.000 0.261 323 A C 0.248 177.669 177.584 -0.272 0.000 1.323 323 A CA -0.168 51.772 52.037 -0.161 0.000 0.913 323 A CB -1.030 17.962 19.000 -0.014 0.000 1.028 323 A HN 0.620 nan 8.150 nan 0.000 0.511 324 I N 1.023 121.240 120.570 -0.587 0.000 2.433 324 I HA 0.436 4.606 4.170 -0.000 0.000 0.292 324 I C 0.096 176.214 176.117 0.001 0.000 1.001 324 I CA -0.365 60.759 61.300 -0.294 0.000 1.119 324 I CB 2.199 39.979 38.000 -0.366 0.000 1.289 324 I HN 0.270 nan 8.210 nan 0.000 0.438 325 S N 4.230 119.893 115.700 -0.062 0.000 2.607 325 S HA 0.540 5.010 4.470 -0.000 0.000 0.273 325 S C -0.994 173.268 174.600 -0.563 0.000 1.148 325 S CA -1.088 56.893 58.200 -0.365 0.000 0.833 325 S CB 1.723 64.795 63.200 -0.213 0.000 1.130 325 S HN 0.609 nan 8.310 nan 0.000 0.470 326 Q N 0.677 119.929 119.800 -0.912 0.000 2.382 326 Q HA 0.724 5.064 4.340 -0.000 0.000 0.229 326 Q C -0.229 175.629 176.000 -0.237 0.000 1.006 326 Q CA -0.743 54.729 55.803 -0.552 0.000 0.916 326 Q CB 0.804 29.233 28.738 -0.515 0.000 1.235 326 Q HN 0.733 nan 8.270 nan 0.000 0.512 327 S N -0.620 115.004 115.700 -0.126 0.000 2.550 327 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 327 S C -0.729 173.817 174.600 -0.090 0.000 1.145 327 S CA -0.532 57.611 58.200 -0.096 0.000 0.852 327 S CB 1.674 64.823 63.200 -0.085 0.000 1.119 327 S HN 0.594 nan 8.310 nan 0.000 0.465 328 S N 1.229 116.872 115.700 -0.096 0.000 2.559 328 S HA 0.134 4.604 4.470 -0.000 0.000 0.226 328 S C 0.959 175.462 174.600 -0.161 0.000 1.000 328 S CA 0.285 58.410 58.200 -0.125 0.000 0.948 328 S CB 0.243 63.398 63.200 -0.076 0.000 0.870 328 S HN 0.925 nan 8.310 nan 0.000 0.497 329 T N -0.901 113.568 114.554 -0.141 0.000 3.085 329 T HA 0.595 4.944 4.350 -0.000 0.000 0.264 329 T C 0.994 175.587 174.700 -0.178 0.000 1.019 329 T CA 0.154 62.164 62.100 -0.150 0.000 0.910 329 T CB 0.299 69.094 68.868 -0.122 0.000 1.059 329 T HN 0.748 nan 8.240 nan 0.000 0.542 330 G N 1.242 109.939 108.800 -0.172 0.000 2.582 330 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.222 330 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.222 330 G C -0.450 174.410 174.900 -0.068 0.000 1.311 330 G CA -0.619 44.406 45.100 -0.124 0.000 0.915 330 G HN 0.443 nan 8.290 nan 0.000 0.528 331 T N 0.286 114.826 114.554 -0.023 0.000 2.884 331 T HA 0.489 4.839 4.350 -0.000 0.000 0.298 331 T C 0.274 174.959 174.700 -0.026 0.000 0.998 331 T CA 0.208 62.306 62.100 -0.003 0.000 1.124 331 T CB 1.315 70.200 68.868 0.029 0.000 0.931 331 T HN 1.119 nan 8.240 nan 0.000 0.531 332 V N 5.136 125.040 119.914 -0.016 0.000 2.407 332 V HA 0.321 4.440 4.120 -0.000 0.000 0.291 332 V C 0.011 176.123 176.094 0.030 0.000 1.018 332 V CA -0.729 61.568 62.300 -0.005 0.000 0.842 332 V CB 1.500 33.312 31.823 -0.018 0.000 0.996 332 V HN 0.904 nan 8.190 nan 0.000 0.426 333 M N 4.670 124.306 119.600 0.061 0.000 2.923 333 M HA 0.369 4.848 4.480 -0.000 0.000 0.311 333 M C 0.991 177.360 176.300 0.115 0.000 1.376 333 M CA 0.081 55.436 55.300 0.091 0.000 1.468 333 M CB 0.435 33.105 32.600 0.117 0.000 1.151 333 M HN 0.802 nan 8.290 nan 0.000 0.517 334 G N 0.816 109.672 108.800 0.093 0.000 2.504 334 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 334 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 334 G C 0.938 175.908 174.900 0.117 0.000 1.451 334 G CA 0.055 45.214 45.100 0.098 0.000 1.059 334 G HN 0.667 nan 8.290 nan 0.000 0.550 335 A N -1.483 121.408 122.820 0.119 0.000 1.978 335 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 335 A C 2.535 180.195 177.584 0.126 0.000 1.170 335 A CA 2.000 54.121 52.037 0.139 0.000 0.636 335 A CB -0.693 18.429 19.000 0.203 0.000 0.810 335 A HN 0.462 nan 8.150 nan 0.000 0.448 336 V N 0.382 120.363 119.914 0.110 0.000 2.282 336 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 336 V C 2.449 178.615 176.094 0.121 0.000 1.057 336 V CA 2.027 64.389 62.300 0.103 0.000 1.032 336 V CB -0.591 31.286 31.823 0.090 0.000 0.645 336 V HN 0.539 nan 8.190 nan 0.000 0.447 337 I N -0.713 119.951 120.570 0.156 0.000 2.162 337 I HA -0.214 3.955 4.170 -0.000 0.000 0.238 337 I C 2.480 178.795 176.117 0.329 0.000 1.076 337 I CA 1.920 63.372 61.300 0.253 0.000 1.353 337 I CB -0.937 37.199 38.000 0.226 0.000 1.063 337 I HN 0.302 nan 8.210 nan 0.000 0.408 338 M N 0.004 119.759 119.600 0.258 0.000 2.202 338 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 338 M C 1.889 178.269 176.300 0.133 0.000 1.063 338 M CA 1.576 57.019 55.300 0.238 0.000 1.097 338 M CB -0.545 32.136 32.600 0.136 0.000 1.382 338 M HN 0.226 nan 8.290 nan 0.000 0.413 339 E N -0.086 120.154 120.200 0.067 0.000 2.409 339 E HA -0.095 4.254 4.350 -0.000 0.000 0.198 339 E C 1.942 178.498 176.600 -0.074 0.000 1.024 339 E CA 0.700 57.111 56.400 0.019 0.000 0.861 339 E CB -0.143 29.595 29.700 0.063 0.000 0.788 339 E HN 0.614 nan 8.360 nan 0.000 0.521 340 G N -0.134 108.496 108.800 -0.283 0.000 2.777 340 G HA2 0.036 3.996 3.960 -0.000 0.000 0.211 340 G HA3 0.036 3.996 3.960 -0.000 0.000 0.211 340 G C 0.177 174.442 174.900 -1.059 0.000 1.149 340 G CA 0.034 44.646 45.100 -0.814 0.000 0.785 340 G HN 0.010 nan 8.290 nan 0.000 0.536 341 F N -2.487 117.498 119.950 0.058 0.000 2.613 341 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 341 F C -0.936 174.934 175.800 0.117 0.000 1.075 341 F CA -1.729 56.326 58.000 0.091 0.000 0.945 341 F CB 1.462 40.566 39.000 0.174 0.000 1.310 341 F HN -0.113 nan 8.300 nan 0.000 0.467 342 Y N 2.150 122.545 120.300 0.159 0.000 2.336 342 Y HA 0.632 5.182 4.550 -0.000 0.000 0.335 342 Y C -0.884 174.917 175.900 -0.165 0.000 1.046 342 Y CA -1.210 56.892 58.100 0.004 0.000 1.198 342 Y CB 0.829 39.296 38.460 0.013 0.000 1.182 342 Y HN 0.301 nan 8.280 nan 0.000 0.502 343 V N 7.237 126.814 119.914 -0.562 0.000 2.444 343 V HA 0.395 4.514 4.120 -0.000 0.000 0.294 343 V C -0.804 174.717 176.094 -0.955 0.000 1.022 343 V CA -1.030 60.770 62.300 -0.833 0.000 0.850 343 V CB 1.481 32.872 31.823 -0.721 0.000 0.992 343 V HN 0.536 nan 8.190 nan 0.000 0.426 344 V N 5.380 124.682 119.914 -1.020 0.000 2.347 344 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 344 V C -0.498 175.103 176.094 -0.820 0.000 1.021 344 V CA -0.311 61.524 62.300 -0.775 0.000 0.847 344 V CB 1.235 32.734 31.823 -0.540 0.000 0.990 344 V HN 0.730 nan 8.190 nan 0.000 0.444 345 F N 2.830 122.256 119.950 -0.874 0.000 2.425 345 F HA 0.285 4.812 4.527 -0.000 0.000 0.354 345 F C 0.817 176.255 175.800 -0.602 0.000 1.162 345 F CA -0.427 56.993 58.000 -0.967 0.000 1.250 345 F CB 0.462 38.326 39.000 -1.894 0.000 1.579 345 F HN 0.433 nan 8.300 nan 0.000 0.589 346 D N 2.665 122.942 120.400 -0.206 0.000 2.551 346 D HA 0.095 4.735 4.640 -0.000 0.000 0.223 346 D C 1.421 177.743 176.300 0.038 0.000 1.144 346 D CA 0.136 54.095 54.000 -0.068 0.000 1.025 346 D CB 0.261 41.034 40.800 -0.045 0.000 1.085 346 D HN 0.420 nan 8.370 nan 0.000 0.506 347 R N 1.554 122.114 120.500 0.100 0.000 2.092 347 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 347 R C 2.121 178.539 176.300 0.197 0.000 1.119 347 R CA 1.335 57.584 56.100 0.249 0.000 0.970 347 R CB -0.014 30.475 30.300 0.315 0.000 0.864 347 R HN 0.359 nan 8.270 nan 0.000 0.440 348 A N 0.990 123.894 122.820 0.140 0.000 1.978 348 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 348 A C 1.701 179.320 177.584 0.058 0.000 1.170 348 A CA 1.327 53.425 52.037 0.101 0.000 0.636 348 A CB -0.163 18.886 19.000 0.081 0.000 0.810 348 A HN 0.218 nan 8.150 nan 0.000 0.448 349 R N -1.508 119.009 120.500 0.028 0.000 2.546 349 R HA 0.204 4.544 4.340 -0.000 0.000 0.320 349 R C -0.471 175.835 176.300 0.010 0.000 1.021 349 R CA -0.166 55.926 56.100 -0.013 0.000 1.088 349 R CB 0.230 30.473 30.300 -0.095 0.000 1.278 349 R HN 0.369 nan 8.270 nan 0.000 0.557 350 K N 1.730 122.173 120.400 0.071 0.000 3.257 350 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 350 K C -0.719 175.942 176.600 0.103 0.000 0.984 350 K CA 1.027 57.377 56.287 0.105 0.000 0.739 350 K CB -1.056 31.484 32.500 0.067 0.000 1.351 350 K HN 0.473 nan 8.250 nan 0.000 0.463 351 R N -0.882 119.674 120.500 0.094 0.000 2.710 351 R HA 0.676 5.015 4.340 -0.000 0.000 0.270 351 R C -1.043 175.303 176.300 0.075 0.000 1.021 351 R CA -1.126 55.037 56.100 0.106 0.000 0.889 351 R CB 1.294 31.629 30.300 0.059 0.000 1.243 351 R HN 0.043 nan 8.270 nan 0.000 0.464 352 I N 0.927 121.542 120.570 0.075 0.000 2.465 352 I HA 0.465 4.635 4.170 -0.000 0.000 0.291 352 I C 0.037 176.052 176.117 -0.170 0.000 1.014 352 I CA -0.848 60.324 61.300 -0.214 0.000 1.093 352 I CB 2.371 40.147 38.000 -0.373 0.000 1.267 352 I HN 0.867 nan 8.210 nan 0.000 0.431 353 G N 5.188 113.691 108.800 -0.495 0.000 2.371 353 G HA2 0.718 4.678 3.960 -0.000 0.000 0.326 353 G HA3 0.718 4.678 3.960 -0.000 0.000 0.326 353 G C -1.310 173.088 174.900 -0.836 0.000 1.127 353 G CA -0.226 44.392 45.100 -0.804 0.000 0.885 353 G HN 0.321 nan 8.290 nan 0.000 0.477 354 F N 0.502 120.142 119.950 -0.516 0.000 2.540 354 F HA 0.742 5.269 4.527 -0.000 0.000 0.317 354 F C 0.415 176.057 175.800 -0.264 0.000 1.104 354 F CA -0.510 57.279 58.000 -0.352 0.000 0.913 354 F CB 2.773 41.588 39.000 -0.309 0.000 1.170 354 F HN 0.720 nan 8.300 nan 0.000 0.450 355 A N 1.362 124.224 122.820 0.071 0.000 2.587 355 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 355 A C -1.438 176.365 177.584 0.364 0.000 1.087 355 A CA -0.860 51.267 52.037 0.151 0.000 0.692 355 A CB 1.088 20.031 19.000 -0.094 0.000 1.291 355 A HN 0.456 nan 8.150 nan 0.000 0.407 356 V N 1.782 121.897 119.914 0.335 0.000 2.493 356 V HA 0.202 4.322 4.120 -0.000 0.000 0.292 356 V C 1.226 177.460 176.094 0.234 0.000 1.016 356 V CA 0.484 62.922 62.300 0.230 0.000 1.097 356 V CB 0.845 32.742 31.823 0.124 0.000 0.947 356 V HN 0.916 nan 8.190 nan 0.000 0.479 357 S N 4.271 120.064 115.700 0.155 0.000 2.549 357 S HA 0.335 4.805 4.470 -0.000 0.000 0.279 357 S C 1.325 176.067 174.600 0.236 0.000 1.321 357 S CA -0.151 58.171 58.200 0.203 0.000 1.054 357 S CB 1.106 64.395 63.200 0.149 0.000 0.899 357 S HN 1.025 nan 8.310 nan 0.000 0.497 358 A N 3.389 126.290 122.820 0.135 0.000 2.216 358 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 358 A C 1.822 179.447 177.584 0.067 0.000 1.160 358 A CA 1.095 53.181 52.037 0.083 0.000 0.725 358 A CB -1.087 17.915 19.000 0.003 0.000 0.784 358 A HN 1.260 nan 8.150 nan 0.000 0.472 359 c N -1.126 117.527 118.600 0.089 0.000 3.385 359 c HA 0.345 4.915 4.570 -0.000 0.000 0.288 359 c C 0.821 174.935 174.090 0.040 0.000 1.429 359 c CA -0.150 56.204 56.329 0.041 0.000 1.778 359 c CB -1.614 40.915 42.510 0.033 0.000 2.503 359 c HN 0.673 nan 8.230 nan 0.000 0.646 360 H N 0.852 119.933 119.070 0.019 0.000 2.707 360 H HA 0.476 5.032 4.556 -0.000 0.000 0.359 360 H C -0.668 174.691 175.328 0.052 0.000 1.113 360 H CA -0.033 56.011 56.048 -0.008 0.000 1.422 360 H CB 0.791 30.494 29.762 -0.098 0.000 1.443 360 H HN 0.158 nan 8.280 nan 0.000 0.591 361 V N 5.246 125.132 119.914 -0.047 0.000 2.508 361 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 361 V C 0.156 176.177 176.094 -0.122 0.000 1.041 361 V CA 0.193 62.404 62.300 -0.149 0.000 1.016 361 V CB -0.506 31.244 31.823 -0.122 0.000 0.984 361 V HN 1.056 nan 8.190 nan 0.000 0.478 362 H N 1.619 120.523 119.070 -0.277 0.000 2.966 362 H HA 0.792 5.348 4.556 -0.000 0.000 0.330 362 H C -0.916 174.306 175.328 -0.176 0.000 1.292 362 H CA -1.095 54.821 56.048 -0.219 0.000 1.127 362 H CB 1.290 30.954 29.762 -0.164 0.000 1.863 362 H HN 0.563 nan 8.280 nan 0.000 0.543 363 D N -0.988 119.406 120.400 -0.011 0.000 2.595 363 D HA 0.195 4.835 4.640 -0.000 0.000 0.268 363 D C 0.579 176.917 176.300 0.064 0.000 1.181 363 D CA -0.776 53.224 54.000 -0.001 0.000 1.085 363 D CB 0.694 41.564 40.800 0.116 0.000 1.186 363 D HN 0.584 nan 8.370 nan 0.000 0.621 364 E N -1.606 118.554 120.200 -0.066 0.000 2.478 364 E HA 0.141 4.491 4.350 -0.000 0.000 0.194 364 E C 0.610 177.014 176.600 -0.328 0.000 1.045 364 E CA 0.455 56.717 56.400 -0.231 0.000 0.868 364 E CB -0.212 29.250 29.700 -0.396 0.000 0.885 364 E HN 0.539 nan 8.360 nan 0.000 0.505 365 F N -0.424 119.567 119.950 0.068 0.000 2.500 365 F HA 0.352 4.878 4.527 -0.000 0.000 0.285 365 F C 0.835 176.670 175.800 0.058 0.000 1.088 365 F CA 0.195 58.231 58.000 0.060 0.000 1.432 365 F CB 0.467 39.504 39.000 0.062 0.000 1.131 365 F HN -0.296 nan 8.300 nan 0.000 0.582 366 R N -0.421 120.221 120.500 0.236 0.000 2.673 366 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 366 R C -0.823 175.544 176.300 0.111 0.000 0.991 366 R CA -0.577 55.614 56.100 0.151 0.000 0.896 366 R CB 2.130 32.517 30.300 0.145 0.000 1.201 366 R HN 0.008 nan 8.270 nan 0.000 0.457 367 T N -1.591 112.997 114.554 0.056 0.000 2.906 367 T HA 0.716 5.065 4.350 -0.000 0.000 0.295 367 T C -0.054 174.650 174.700 0.008 0.000 1.075 367 T CA -0.857 61.267 62.100 0.039 0.000 1.005 367 T CB 1.810 70.599 68.868 -0.132 0.000 1.136 367 T HN 0.640 nan 8.240 nan 0.000 0.498 368 A N 0.946 123.704 122.820 -0.103 0.000 2.466 368 A HA 0.665 4.985 4.320 -0.000 0.000 0.238 368 A C 0.569 178.067 177.584 -0.144 0.000 1.074 368 A CA -0.025 51.825 52.037 -0.312 0.000 0.774 368 A CB -0.740 17.717 19.000 -0.905 0.000 1.015 368 A HN 1.806 nan 8.150 nan 0.000 0.498 369 A N 0.975 123.825 122.820 0.050 0.000 2.549 369 A HA 0.643 4.963 4.320 -0.000 0.000 0.297 369 A C -1.143 176.532 177.584 0.153 0.000 1.061 369 A CA -0.422 51.668 52.037 0.088 0.000 0.690 369 A CB 1.598 20.618 19.000 0.033 0.000 1.287 369 A HN 1.369 nan 8.150 nan 0.000 0.402 370 V N 2.018 121.989 119.914 0.095 0.000 2.443 370 V HA 0.519 4.639 4.120 -0.000 0.000 0.293 370 V C -0.537 175.472 176.094 -0.142 0.000 1.021 370 V CA -0.329 61.964 62.300 -0.012 0.000 0.848 370 V CB 1.164 33.031 31.823 0.074 0.000 0.998 370 V HN 0.955 nan 8.190 nan 0.000 0.424 371 E N 2.599 122.635 120.200 -0.273 0.000 2.317 371 E HA 0.860 5.209 4.350 -0.000 0.000 0.270 371 E C -0.022 176.193 176.600 -0.642 0.000 0.885 371 E CA -0.714 55.486 56.400 -0.333 0.000 0.760 371 E CB 2.934 32.608 29.700 -0.042 0.000 1.227 371 E HN 0.864 nan 8.360 nan 0.000 0.434 372 G N 1.596 109.797 108.800 -1.000 0.000 2.495 372 G HA2 0.471 4.431 3.960 -0.000 0.000 0.294 372 G HA3 0.471 4.431 3.960 -0.000 0.000 0.294 372 G C -2.944 171.600 174.900 -0.594 0.000 1.397 372 G CA -0.821 43.577 45.100 -1.169 0.000 0.790 372 G HN 0.374 nan 8.290 nan 0.000 0.486 373 P HA 0.705 nan 4.420 nan 0.000 0.284 373 P C -1.411 175.644 177.300 -0.408 0.000 1.258 373 P CA -0.458 62.530 63.100 -0.187 0.000 0.824 373 P CB 1.279 33.075 31.700 0.160 0.000 1.038 374 F N -0.546 119.428 119.950 0.039 0.000 2.507 374 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 374 F C 0.307 176.153 175.800 0.078 0.000 1.068 374 F CA -1.059 56.984 58.000 0.071 0.000 0.965 374 F CB 1.741 40.826 39.000 0.142 0.000 1.192 374 F HN -0.061 nan 8.300 nan 0.000 0.476 375 V N 1.758 121.819 119.914 0.245 0.000 2.385 375 V HA 0.374 4.493 4.120 -0.000 0.000 0.269 375 V C -0.382 175.781 176.094 0.115 0.000 1.043 375 V CA -0.215 62.174 62.300 0.147 0.000 0.906 375 V CB 0.782 32.665 31.823 0.099 0.000 0.995 375 V HN 0.788 nan 8.190 nan 0.000 0.467 376 T N 6.644 121.253 114.554 0.093 0.000 2.881 376 T HA 0.582 4.932 4.350 -0.000 0.000 0.291 376 T C -0.343 174.379 174.700 0.037 0.000 0.990 376 T CA -0.431 61.693 62.100 0.039 0.000 0.976 376 T CB 1.125 70.008 68.868 0.025 0.000 0.970 376 T HN 0.310 nan 8.240 nan 0.000 0.438 377 L N 2.431 123.665 121.223 0.018 0.000 2.379 377 L HA 0.439 4.779 4.340 -0.000 0.000 0.269 377 L C 0.288 177.166 176.870 0.013 0.000 1.084 377 L CA -0.650 54.202 54.840 0.019 0.000 0.802 377 L CB 0.431 42.497 42.059 0.012 0.000 1.175 377 L HN 0.667 nan 8.230 nan 0.000 0.448 378 D N 0.917 121.327 120.400 0.018 0.000 2.945 378 D HA -0.214 4.425 4.640 -0.000 0.000 0.225 378 D C 1.162 177.475 176.300 0.022 0.000 1.158 378 D CA 0.834 54.843 54.000 0.015 0.000 0.805 378 D CB -0.721 40.082 40.800 0.004 0.000 1.098 378 D HN 0.608 nan 8.370 nan 0.000 0.426 379 M N -0.337 119.282 119.600 0.032 0.000 2.267 379 M HA -0.172 4.308 4.480 -0.000 0.000 0.263 379 M C 1.884 178.213 176.300 0.048 0.000 1.063 379 M CA 1.332 56.657 55.300 0.042 0.000 1.090 379 M CB -0.048 32.584 32.600 0.053 0.000 1.392 379 M HN 0.000 nan 8.290 nan 0.000 0.422 380 E N 0.457 120.682 120.200 0.042 0.000 2.152 380 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 380 E C 1.367 177.990 176.600 0.038 0.000 0.983 380 E CA 0.983 57.407 56.400 0.041 0.000 0.818 380 E CB -0.429 29.290 29.700 0.032 0.000 0.758 380 E HN 0.504 nan 8.360 nan 0.000 0.467 381 D N 0.286 120.703 120.400 0.029 0.000 2.309 381 D HA -0.110 4.530 4.640 -0.000 0.000 0.212 381 D C 1.667 177.991 176.300 0.039 0.000 0.968 381 D CA 0.531 54.545 54.000 0.024 0.000 0.882 381 D CB -0.291 40.515 40.800 0.009 0.000 0.918 381 D HN 0.203 nan 8.370 nan 0.000 0.503 382 c N 0.558 119.189 118.600 0.053 0.000 2.468 382 c HA 0.169 4.739 4.570 -0.000 0.000 0.277 382 c C 1.662 175.821 174.090 0.115 0.000 1.400 382 c CA -0.254 56.120 56.329 0.075 0.000 1.770 382 c CB -1.033 41.530 42.510 0.089 0.000 1.905 382 c HN 0.220 nan 8.230 nan 0.000 0.519 383 G N -0.525 108.341 108.800 0.110 0.000 2.364 383 G HA2 0.354 4.314 3.960 -0.000 0.000 0.267 383 G HA3 0.354 4.314 3.960 -0.000 0.000 0.267 383 G C -0.838 174.164 174.900 0.170 0.000 1.233 383 G CA 0.066 45.250 45.100 0.140 0.000 0.885 383 G HN 0.443 nan 8.290 nan 0.000 0.490 384 Y N 3.556 123.916 120.300 0.100 0.000 2.336 384 Y HA 0.248 4.798 4.550 -0.000 0.000 0.335 384 Y C 0.329 176.286 175.900 0.096 0.000 1.046 384 Y CA -0.867 57.298 58.100 0.109 0.000 1.198 384 Y CB 0.590 39.161 38.460 0.185 0.000 1.182 384 Y HN 0.444 nan 8.280 nan 0.000 0.502 385 N N 6.639 125.025 118.700 -0.523 0.000 2.456 385 N HA 0.304 5.044 4.740 -0.000 0.000 0.296 385 N C -0.135 175.009 175.510 -0.610 0.000 1.102 385 N CA -0.459 52.343 53.050 -0.413 0.000 0.924 385 N CB 1.703 40.043 38.487 -0.246 0.000 1.186 385 N HN 0.637 nan 8.380 nan 0.000 0.492 386 I N 0.000 120.399 120.570 -0.285 0.000 2.984 386 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 386 I CA 0.000 61.208 61.300 -0.154 0.000 1.566 386 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 386 I HN 0.000 nan 8.210 nan 0.000 0.494