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 1h5r_1_B DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVALMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKQTKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.599 176.600 -0.002 0.000 0.988 2 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 2 K CB 0.000 32.503 32.500 0.006 0.000 1.064 3 M N -0.347 119.247 119.600 -0.009 0.000 2.852 3 M HA 0.619 5.100 4.480 0.000 0.000 0.301 3 M C -0.611 175.697 176.300 0.013 0.000 1.229 3 M CA -0.930 54.369 55.300 -0.002 0.000 0.832 3 M CB 1.944 34.533 32.600 -0.018 0.000 1.726 3 M HN 0.484 nan 8.290 nan 0.000 0.497 4 R N 1.080 121.601 120.500 0.035 0.000 2.360 4 R HA 0.467 4.808 4.340 0.000 0.000 0.318 4 R C -1.392 174.949 176.300 0.068 0.000 0.950 4 R CA -0.452 55.692 56.100 0.074 0.000 0.837 4 R CB 1.352 31.730 30.300 0.130 0.000 1.165 4 R HN 0.736 nan 8.270 nan 0.000 0.458 5 K N 1.705 122.142 120.400 0.062 0.000 2.098 5 K HA 0.457 4.778 4.320 0.000 0.000 0.258 5 K C -0.013 176.716 176.600 0.214 0.000 0.973 5 K CA -0.798 55.551 56.287 0.103 0.000 0.898 5 K CB 1.919 34.370 32.500 -0.081 0.000 1.057 5 K HN 0.663 nan 8.250 nan 0.000 0.447 6 G N 1.124 110.084 108.800 0.266 0.000 2.454 6 G HA2 0.696 4.656 3.960 0.000 0.000 0.329 6 G HA3 0.696 4.656 3.960 0.000 0.000 0.329 6 G C -0.840 174.140 174.900 0.133 0.000 1.177 6 G CA -0.705 44.493 45.100 0.163 0.000 0.951 6 G HN 0.468 nan 8.290 nan 0.000 0.485 7 I N 0.917 121.508 120.570 0.035 0.000 2.512 7 I HA 0.312 4.483 4.170 0.000 0.000 0.287 7 I C -0.726 175.343 176.117 -0.080 0.000 1.069 7 I CA -0.490 60.763 61.300 -0.078 0.000 1.056 7 I CB 2.355 40.308 38.000 -0.079 0.000 1.229 7 I HN 0.203 nan 8.210 nan 0.000 0.429 8 I N 6.584 127.081 120.570 -0.122 0.000 2.321 8 I HA 0.257 4.427 4.170 0.000 0.000 0.291 8 I C -0.619 175.421 176.117 -0.128 0.000 0.998 8 I CA -0.742 60.505 61.300 -0.088 0.000 1.227 8 I CB 1.687 39.630 38.000 -0.094 0.000 1.368 8 I HN 0.329 nan 8.210 nan 0.000 0.466 9 L N 7.715 128.888 121.223 -0.085 0.000 2.270 9 L HA 0.535 4.875 4.340 0.000 0.000 0.286 9 L C 0.362 177.186 176.870 -0.076 0.000 1.059 9 L CA 0.177 54.960 54.840 -0.095 0.000 0.839 9 L CB 0.829 42.843 42.059 -0.076 0.000 1.221 9 L HN 0.674 nan 8.230 nan 0.000 0.431 10 A N 4.183 126.921 122.820 -0.138 0.000 3.154 10 A HA 0.739 5.059 4.320 0.000 0.000 0.310 10 A C 0.501 178.064 177.584 -0.034 0.000 1.093 10 A CA 0.128 52.077 52.037 -0.147 0.000 1.006 10 A CB -0.445 18.258 19.000 -0.496 0.000 1.084 10 A HN 0.777 nan 8.150 nan 0.000 0.549 11 G N -0.492 108.312 108.800 0.006 0.000 3.019 11 G HA2 0.760 4.721 3.960 0.000 0.000 0.152 11 G HA3 0.760 4.721 3.960 0.000 0.000 0.152 11 G C 0.441 175.374 174.900 0.055 0.000 1.320 11 G CA -0.378 44.752 45.100 0.049 0.000 1.013 11 G HN 1.775 nan 8.290 nan 0.000 0.593 12 G N -2.054 106.770 108.800 0.040 0.000 2.587 12 G HA2 0.302 4.262 3.960 0.000 0.000 0.686 12 G HA3 0.302 4.262 3.960 0.000 0.000 0.686 12 G C 0.812 175.728 174.900 0.026 0.000 1.236 12 G CA 0.631 45.746 45.100 0.024 0.000 0.820 12 G HN 1.703 nan 8.290 nan 0.000 0.645 13 S N -0.259 115.437 115.700 -0.006 0.000 2.387 13 S HA 0.341 4.811 4.470 0.000 0.000 0.226 13 S C 2.498 177.079 174.600 -0.031 0.000 1.026 13 S CA 1.831 60.026 58.200 -0.009 0.000 0.972 13 S CB -0.048 63.124 63.200 -0.048 0.000 0.814 13 S HN 2.940 nan 8.310 nan 0.000 0.477 14 G N 0.785 109.527 108.800 -0.096 0.000 2.199 14 G HA2 -0.372 3.589 3.960 0.000 0.000 0.254 14 G HA3 -0.372 3.589 3.960 0.000 0.000 0.254 14 G C 1.112 175.702 174.900 -0.517 0.000 0.982 14 G CA 1.159 46.175 45.100 -0.140 0.000 0.632 14 G HN 1.156 nan 8.290 nan 0.000 0.529 15 T N -1.046 113.065 114.554 -0.739 0.000 2.759 15 T HA -0.146 4.204 4.350 0.000 0.000 0.269 15 T C 2.105 176.407 174.700 -0.663 0.000 1.042 15 T CA 1.871 63.245 62.100 -1.211 0.000 1.140 15 T CB -0.193 68.316 68.868 -0.598 0.000 0.864 15 T HN 0.443 nan 8.240 nan 0.000 0.455 16 R N 1.329 121.608 120.500 -0.368 0.000 2.159 16 R HA 0.130 4.471 4.340 0.000 0.000 0.237 16 R C 1.718 177.880 176.300 -0.231 0.000 1.131 16 R CA 1.161 57.118 56.100 -0.239 0.000 0.982 16 R CB -0.981 29.201 30.300 -0.196 0.000 0.868 16 R HN 0.598 nan 8.270 nan 0.000 0.453 17 L N -0.355 120.736 121.223 -0.220 0.000 2.857 17 L HA 0.259 4.599 4.340 0.000 0.000 0.249 17 L C -0.070 176.937 176.870 0.227 0.000 1.172 17 L CA -0.602 54.166 54.840 -0.120 0.000 0.980 17 L CB -0.013 41.969 42.059 -0.129 0.000 1.299 17 L HN 0.063 nan 8.230 nan 0.000 0.535 18 Y N 2.232 122.581 120.300 0.081 0.000 2.550 18 Y HA 0.008 4.559 4.550 0.000 0.000 0.343 18 Y C -0.844 175.124 175.900 0.113 0.000 1.245 18 Y CA -1.483 56.667 58.100 0.083 0.000 1.462 18 Y CB 0.565 39.053 38.460 0.046 0.000 1.340 18 Y HN 0.041 nan 8.280 nan 0.000 0.604 19 P HA 0.014 nan 4.420 nan 0.000 0.257 19 P C 0.995 178.365 177.300 0.118 0.000 1.281 19 P CA 0.329 63.495 63.100 0.110 0.000 0.826 19 P CB 0.216 31.918 31.700 0.002 0.000 1.237 20 V N 1.413 121.438 119.914 0.184 0.000 2.287 20 V HA -0.205 3.915 4.120 0.000 0.000 0.248 20 V C 2.323 178.503 176.094 0.144 0.000 1.053 20 V CA 2.816 65.203 62.300 0.144 0.000 1.027 20 V CB -1.775 30.178 31.823 0.216 0.000 0.646 20 V HN 0.331 nan 8.190 nan 0.000 0.447 21 T N -3.176 111.517 114.554 0.231 0.000 3.194 21 T HA 0.112 4.462 4.350 0.000 0.000 0.251 21 T C 1.389 176.218 174.700 0.214 0.000 1.132 21 T CA 0.438 62.672 62.100 0.224 0.000 1.028 21 T CB -0.145 68.864 68.868 0.235 0.000 0.976 21 T HN 0.333 nan 8.240 nan 0.000 0.535 22 M N 0.511 120.161 119.600 0.082 0.000 2.447 22 M HA 0.311 4.791 4.480 0.000 0.000 0.264 22 M C 2.557 178.836 176.300 -0.035 0.000 1.095 22 M CA 0.861 56.108 55.300 -0.088 0.000 1.125 22 M CB -0.017 32.427 32.600 -0.259 0.000 1.389 22 M HN 0.469 nan 8.290 nan 0.000 0.459 23 A N -0.583 122.235 122.820 -0.004 0.000 1.956 23 A HA 0.262 4.582 4.320 0.000 0.000 0.212 23 A C 0.771 178.348 177.584 -0.011 0.000 1.188 23 A CA 0.489 52.518 52.037 -0.013 0.000 0.675 23 A CB 0.446 19.441 19.000 -0.009 0.000 0.845 23 A HN 0.211 nan 8.150 nan 0.000 0.455 24 V N -0.322 119.599 119.914 0.012 0.000 2.888 24 V HA 0.424 4.545 4.120 0.000 0.000 0.309 24 V C 0.064 176.169 176.094 0.019 0.000 1.114 24 V CA -0.669 61.628 62.300 -0.006 0.000 0.940 24 V CB 1.716 33.539 31.823 -0.000 0.000 1.021 24 V HN 0.347 nan 8.190 nan 0.000 0.426 25 S N 2.712 118.400 115.700 -0.020 0.000 2.568 25 S HA 0.113 4.583 4.470 0.000 0.000 0.282 25 S C 1.237 175.892 174.600 0.091 0.000 1.338 25 S CA 0.299 58.523 58.200 0.039 0.000 1.045 25 S CB 0.705 63.882 63.200 -0.040 0.000 0.873 25 S HN 0.869 nan 8.310 nan 0.000 0.516 26 K N 2.299 122.779 120.400 0.134 0.000 2.063 26 K HA -0.161 4.159 4.320 0.000 0.000 0.208 26 K C 1.462 178.158 176.600 0.159 0.000 1.048 26 K CA 1.813 58.171 56.287 0.119 0.000 0.928 26 K CB -0.221 32.334 32.500 0.092 0.000 0.713 26 K HN 0.709 nan 8.250 nan 0.000 0.442 27 Q N 0.273 120.239 119.800 0.276 0.000 2.444 27 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 27 Q C 1.045 177.281 176.000 0.394 0.000 0.948 27 Q CA 0.382 56.393 55.803 0.346 0.000 0.946 27 Q CB 0.348 29.298 28.738 0.354 0.000 1.027 27 Q HN 0.327 nan 8.270 nan 0.000 0.513 28 L N -0.414 120.939 121.223 0.216 0.000 2.640 28 L HA 0.238 4.578 4.340 0.000 0.000 0.230 28 L C -0.051 176.850 176.870 0.051 0.000 1.123 28 L CA -0.223 54.667 54.840 0.085 0.000 0.900 28 L CB 0.236 42.229 42.059 -0.110 0.000 1.146 28 L HN 0.184 nan 8.230 nan 0.000 0.484 29 L N 1.719 122.988 121.223 0.077 0.000 2.461 29 L HA 0.175 4.515 4.340 0.000 0.000 0.272 29 L C -1.985 174.922 176.870 0.062 0.000 1.197 29 L CA -1.727 53.147 54.840 0.057 0.000 0.836 29 L CB 0.016 42.114 42.059 0.066 0.000 1.105 29 L HN -0.168 nan 8.230 nan 0.000 0.477 30 P HA 0.160 nan 4.420 nan 0.000 0.275 30 P C -0.827 176.526 177.300 0.090 0.000 1.227 30 P CA -0.159 62.972 63.100 0.053 0.000 0.781 30 P CB 0.830 32.542 31.700 0.021 0.000 0.906 31 I N 5.287 125.947 120.570 0.151 0.000 2.388 31 I HA 0.126 4.297 4.170 0.000 0.000 0.281 31 I C 0.909 177.194 176.117 0.281 0.000 1.046 31 I CA -0.382 60.997 61.300 0.132 0.000 1.187 31 I CB -0.638 37.323 38.000 -0.065 0.000 1.351 31 I HN 0.512 nan 8.210 nan 0.000 0.472 32 Y N 5.646 125.985 120.300 0.065 0.000 2.780 32 Y HA -0.460 4.090 4.550 0.000 0.000 0.474 32 Y C 1.131 177.073 175.900 0.071 0.000 1.117 32 Y CA 2.393 60.533 58.100 0.067 0.000 2.819 32 Y CB -0.820 37.687 38.460 0.078 0.000 1.131 32 Y HN 0.674 nan 8.280 nan 0.000 0.611 33 D N 1.555 121.829 120.400 -0.209 0.000 2.395 33 D HA 0.216 4.857 4.640 0.000 0.000 0.213 33 D C -0.066 176.170 176.300 -0.105 0.000 1.110 33 D CA 0.634 54.428 54.000 -0.342 0.000 0.835 33 D CB 0.011 40.527 40.800 -0.474 0.000 0.965 33 D HN 0.681 nan 8.370 nan 0.000 0.505 34 K N -1.227 119.150 120.400 -0.037 0.000 2.568 34 K HA 0.513 4.833 4.320 0.000 0.000 0.273 34 K C -3.489 173.013 176.600 -0.162 0.000 0.951 34 K CA -1.800 54.359 56.287 -0.213 0.000 0.854 34 K CB 1.427 33.799 32.500 -0.213 0.000 1.424 34 K HN -0.357 nan 8.250 nan 0.000 0.427 35 P HA -0.029 nan 4.420 nan 0.000 0.268 35 P C 0.663 178.050 177.300 0.145 0.000 1.208 35 P CA -0.254 62.777 63.100 -0.115 0.000 0.777 35 P CB 0.468 32.073 31.700 -0.159 0.000 0.875 36 M N 3.040 122.789 119.600 0.248 0.000 2.082 36 M HA -0.187 4.293 4.480 0.000 0.000 0.258 36 M C 1.688 178.262 176.300 0.457 0.000 1.069 36 M CA 1.971 57.484 55.300 0.355 0.000 1.102 36 M CB -0.479 32.248 32.600 0.212 0.000 1.336 36 M HN 0.310 nan 8.290 nan 0.000 0.404 37 I N -0.164 120.642 120.570 0.393 0.000 2.700 37 I HA -0.296 3.874 4.170 0.000 0.000 0.261 37 I C 1.293 177.676 176.117 0.443 0.000 1.219 37 I CA 0.922 62.448 61.300 0.377 0.000 1.463 37 I CB -0.159 38.060 38.000 0.365 0.000 1.092 37 I HN 0.319 nan 8.210 nan 0.000 0.452 38 Y N 0.085 120.501 120.300 0.194 0.000 2.333 38 Y HA -0.241 4.310 4.550 0.000 0.000 0.290 38 Y C 2.027 177.898 175.900 -0.049 0.000 1.144 38 Y CA 1.132 59.253 58.100 0.034 0.000 1.228 38 Y CB -1.075 37.305 38.460 -0.133 0.000 0.985 38 Y HN 0.270 nan 8.280 nan 0.000 0.542 39 Y N -0.014 120.462 120.300 0.294 0.000 2.130 39 Y HA -0.098 4.453 4.550 0.000 0.000 0.287 39 Y C 0.021 176.044 175.900 0.203 0.000 1.124 39 Y CA 1.126 59.360 58.100 0.224 0.000 1.118 39 Y CB -2.037 36.534 38.460 0.185 0.000 0.994 39 Y HN 0.026 nan 8.280 nan 0.000 0.497 40 P HA -0.180 nan 4.420 nan 0.000 0.218 40 P C 1.910 179.320 177.300 0.183 0.000 1.149 40 P CA 1.330 64.586 63.100 0.259 0.000 0.817 40 P CB 0.017 31.845 31.700 0.212 0.000 0.785 41 L N 0.019 121.345 121.223 0.171 0.000 2.043 41 L HA -0.153 4.187 4.340 0.000 0.000 0.212 41 L C 2.182 179.120 176.870 0.113 0.000 1.075 41 L CA 2.022 56.941 54.840 0.132 0.000 0.752 41 L CB -0.823 41.321 42.059 0.142 0.000 0.891 41 L HN -0.013 nan 8.230 nan 0.000 0.432 42 S N -0.706 115.055 115.700 0.101 0.000 2.383 42 S HA -0.152 4.318 4.470 0.000 0.000 0.227 42 S C 1.757 176.418 174.600 0.102 0.000 1.026 42 S CA 1.568 59.812 58.200 0.072 0.000 0.981 42 S CB -0.224 63.002 63.200 0.042 0.000 0.818 42 S HN 0.548 nan 8.310 nan 0.000 0.472 43 T N 3.254 117.890 114.554 0.136 0.000 2.635 43 T HA -0.094 4.256 4.350 0.000 0.000 0.267 43 T C 1.730 176.474 174.700 0.073 0.000 1.040 43 T CA 1.270 63.428 62.100 0.096 0.000 1.156 43 T CB -0.570 68.371 68.868 0.121 0.000 0.863 43 T HN 0.267 nan 8.240 nan 0.000 0.430 44 L N 0.020 121.295 121.223 0.086 0.000 2.046 44 L HA -0.112 4.228 4.340 0.000 0.000 0.208 44 L C 2.734 179.688 176.870 0.140 0.000 1.077 44 L CA 1.392 56.288 54.840 0.093 0.000 0.747 44 L CB -0.579 41.527 42.059 0.079 0.000 0.896 44 L HN 0.335 nan 8.230 nan 0.000 0.432 45 M N -0.536 119.163 119.600 0.165 0.000 2.108 45 M HA -0.252 4.228 4.480 0.000 0.000 0.261 45 M C 2.273 178.701 176.300 0.214 0.000 1.066 45 M CA 1.804 57.262 55.300 0.263 0.000 1.107 45 M CB -0.419 32.340 32.600 0.265 0.000 1.356 45 M HN 0.214 nan 8.290 nan 0.000 0.406 46 L N -0.322 120.969 121.223 0.112 0.000 2.191 46 L HA -0.131 4.209 4.340 0.000 0.000 0.212 46 L C 2.535 179.450 176.870 0.074 0.000 1.103 46 L CA 0.735 55.611 54.840 0.060 0.000 0.769 46 L CB -0.662 41.414 42.059 0.028 0.000 0.908 46 L HN 0.302 nan 8.230 nan 0.000 0.438 47 A N -0.462 122.423 122.820 0.108 0.000 2.235 47 A HA 0.212 4.533 4.320 0.000 0.000 0.208 47 A C 1.700 179.371 177.584 0.144 0.000 1.172 47 A CA 0.798 52.910 52.037 0.126 0.000 0.786 47 A CB -0.495 18.635 19.000 0.217 0.000 0.804 47 A HN 0.525 nan 8.150 nan 0.000 0.479 48 G N -1.062 107.853 108.800 0.192 0.000 2.132 48 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 48 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 48 G C -0.017 174.968 174.900 0.142 0.000 1.000 48 G CA 0.197 45.431 45.100 0.224 0.000 0.693 48 G HN 0.470 nan 8.290 nan 0.000 0.515 49 I N 0.227 120.881 120.570 0.141 0.000 2.312 49 I HA 0.377 4.547 4.170 0.000 0.000 0.290 49 I C 1.445 177.578 176.117 0.027 0.000 1.008 49 I CA -0.707 60.642 61.300 0.082 0.000 1.226 49 I CB 1.180 39.248 38.000 0.113 0.000 1.371 49 I HN 0.083 nan 8.210 nan 0.000 0.468 50 R N 2.287 122.744 120.500 -0.072 0.000 2.335 50 R HA 0.110 4.451 4.340 0.000 0.000 0.210 50 R C -0.293 175.986 176.300 -0.036 0.000 0.892 50 R CA -0.043 55.964 56.100 -0.154 0.000 1.048 50 R CB 0.288 30.358 30.300 -0.383 0.000 1.067 50 R HN 0.476 nan 8.270 nan 0.000 0.524 51 D N 0.973 121.393 120.400 0.034 0.000 2.441 51 D HA 0.350 4.991 4.640 0.000 0.000 0.231 51 D C -1.037 175.435 176.300 0.286 0.000 1.073 51 D CA -0.298 53.782 54.000 0.132 0.000 0.850 51 D CB 0.665 41.514 40.800 0.081 0.000 1.062 51 D HN -0.036 nan 8.370 nan 0.000 0.524 52 I N 3.410 124.082 120.570 0.171 0.000 2.569 52 I HA 0.286 4.457 4.170 0.000 0.000 0.290 52 I C -1.054 174.829 176.117 -0.391 0.000 1.088 52 I CA -1.212 60.081 61.300 -0.011 0.000 1.047 52 I CB 2.211 40.195 38.000 -0.027 0.000 1.237 52 I HN 0.251 nan 8.210 nan 0.000 0.421 53 L N 7.815 128.606 121.223 -0.720 0.000 2.272 53 L HA 0.596 4.936 4.340 0.000 0.000 0.289 53 L C -0.852 175.705 176.870 -0.522 0.000 1.032 53 L CA 0.051 54.351 54.840 -0.900 0.000 0.810 53 L CB 0.967 42.224 42.059 -1.338 0.000 1.205 53 L HN 0.408 nan 8.230 nan 0.000 0.422 54 I N 6.527 126.782 120.570 -0.525 0.000 2.315 54 I HA 0.334 4.504 4.170 0.000 0.000 0.291 54 I C -0.407 175.579 176.117 -0.218 0.000 1.006 54 I CA -0.207 60.880 61.300 -0.354 0.000 1.265 54 I CB 1.077 38.870 38.000 -0.343 0.000 1.387 54 I HN 0.523 nan 8.210 nan 0.000 0.475 55 I N 5.860 126.318 120.570 -0.187 0.000 2.339 55 I HA 0.335 4.505 4.170 0.000 0.000 0.290 55 I C 0.200 176.266 176.117 -0.084 0.000 0.994 55 I CA 0.181 61.415 61.300 -0.111 0.000 1.191 55 I CB 1.678 39.602 38.000 -0.127 0.000 1.343 55 I HN 0.550 nan 8.210 nan 0.000 0.458 56 S N 3.308 119.014 115.700 0.010 0.000 2.971 56 S HA 0.599 5.069 4.470 0.000 0.000 0.320 56 S C -0.058 174.597 174.600 0.092 0.000 1.111 56 S CA -0.376 57.865 58.200 0.069 0.000 0.870 56 S CB 1.520 64.854 63.200 0.223 0.000 1.331 56 S HN 0.693 nan 8.310 nan 0.000 0.635 57 T N 0.203 114.832 114.554 0.124 0.000 2.770 57 T HA 0.433 4.783 4.350 0.000 0.000 0.281 57 T C -2.144 172.605 174.700 0.082 0.000 0.981 57 T CA -1.053 61.100 62.100 0.088 0.000 0.955 57 T CB 0.072 68.995 68.868 0.092 0.000 1.060 57 T HN 0.311 nan 8.240 nan 0.000 0.531 58 P HA -0.084 nan 4.420 nan 0.000 0.217 58 P C 1.723 179.047 177.300 0.040 0.000 1.150 58 P CA 0.980 64.106 63.100 0.044 0.000 0.832 58 P CB 0.040 31.759 31.700 0.032 0.000 0.787 59 Q N -0.422 119.403 119.800 0.042 0.000 2.163 59 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 59 Q C 1.184 177.197 176.000 0.022 0.000 0.954 59 Q CA 1.288 57.106 55.803 0.025 0.000 0.851 59 Q CB -0.213 28.538 28.738 0.023 0.000 0.928 59 Q HN 0.229 nan 8.270 nan 0.000 0.459 60 D N -0.171 120.268 120.400 0.064 0.000 2.240 60 D HA -0.034 4.606 4.640 0.000 0.000 0.206 60 D C 1.723 178.114 176.300 0.153 0.000 0.963 60 D CA 1.090 55.131 54.000 0.069 0.000 0.863 60 D CB 0.091 40.990 40.800 0.165 0.000 0.973 60 D HN 0.230 nan 8.370 nan 0.000 0.501 61 T N 2.119 116.802 114.554 0.214 0.000 2.665 61 T HA -0.132 4.218 4.350 0.000 0.000 0.268 61 T C -0.901 173.868 174.700 0.116 0.000 1.035 61 T CA 1.287 63.549 62.100 0.270 0.000 1.151 61 T CB -1.234 67.740 68.868 0.177 0.000 0.862 61 T HN 0.168 nan 8.240 nan 0.000 0.438 62 P HA -0.014 nan 4.420 nan 0.000 0.222 62 P C 1.468 178.693 177.300 -0.125 0.000 1.147 62 P CA 0.833 63.879 63.100 -0.090 0.000 0.790 62 P CB 0.011 31.672 31.700 -0.064 0.000 0.780 63 R N -1.534 118.884 120.500 -0.137 0.000 2.119 63 R HA 0.080 4.421 4.340 0.000 0.000 0.222 63 R C 2.116 178.267 176.300 -0.249 0.000 1.088 63 R CA 0.936 56.900 56.100 -0.227 0.000 0.984 63 R CB -1.388 28.717 30.300 -0.324 0.000 0.884 63 R HN 0.323 nan 8.270 nan 0.000 0.447 64 F N 1.240 121.164 119.950 -0.043 0.000 2.163 64 F HA -0.113 4.415 4.527 0.000 0.000 0.297 64 F C 2.752 178.478 175.800 -0.123 0.000 1.094 64 F CA 1.078 59.089 58.000 0.019 0.000 1.290 64 F CB -0.279 38.813 39.000 0.154 0.000 1.017 64 F HN 0.019 nan 8.300 nan 0.000 0.483 65 Q N 1.430 121.039 119.800 -0.318 0.000 2.170 65 Q HA -0.252 4.088 4.340 0.000 0.000 0.203 65 Q C 2.093 177.930 176.000 -0.271 0.000 0.976 65 Q CA 1.959 57.315 55.803 -0.746 0.000 0.858 65 Q CB -0.324 27.791 28.738 -1.038 0.000 0.907 65 Q HN 0.689 nan 8.270 nan 0.000 0.433 66 Q N -0.328 119.368 119.800 -0.174 0.000 2.167 66 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 66 Q C 2.036 177.999 176.000 -0.062 0.000 0.970 66 Q CA 1.337 57.074 55.803 -0.110 0.000 0.855 66 Q CB -0.341 28.335 28.738 -0.104 0.000 0.911 66 Q HN 0.320 nan 8.270 nan 0.000 0.438 67 L N 0.082 121.291 121.223 -0.024 0.000 2.044 67 L HA 0.049 4.390 4.340 0.000 0.000 0.205 67 L C 1.831 178.727 176.870 0.044 0.000 1.075 67 L CA 1.650 56.514 54.840 0.040 0.000 0.747 67 L CB -0.104 42.026 42.059 0.118 0.000 0.903 67 L HN 0.359 nan 8.230 nan 0.000 0.435 68 L N -1.224 120.039 121.223 0.066 0.000 2.515 68 L HA 0.429 4.769 4.340 0.000 0.000 0.223 68 L C 1.447 178.267 176.870 -0.083 0.000 1.079 68 L CA 0.231 55.061 54.840 -0.018 0.000 0.857 68 L CB -0.606 41.525 42.059 0.121 0.000 1.050 68 L HN 0.482 nan 8.230 nan 0.000 0.476 69 G N 1.887 110.688 108.800 0.001 0.000 2.552 69 G HA2 -0.385 3.575 3.960 0.000 0.000 0.265 69 G HA3 -0.385 3.575 3.960 0.000 0.000 0.265 69 G C 0.225 175.192 174.900 0.112 0.000 1.234 69 G CA 0.317 45.416 45.100 -0.001 0.000 0.944 69 G HN 0.476 nan 8.290 nan 0.000 0.568 70 D N 1.176 121.598 120.400 0.037 0.000 2.336 70 D HA 0.365 5.005 4.640 0.000 0.000 0.228 70 D C 1.845 178.133 176.300 -0.021 0.000 1.120 70 D CA 1.013 55.042 54.000 0.048 0.000 0.839 70 D CB -0.569 40.249 40.800 0.030 0.000 0.932 70 D HN 2.164 nan 8.370 nan 0.000 0.509 71 G N 0.898 109.640 108.800 -0.097 0.000 2.216 71 G HA2 -0.455 3.505 3.960 0.000 0.000 0.269 71 G HA3 -0.455 3.505 3.960 0.000 0.000 0.269 71 G C 1.343 176.180 174.900 -0.105 0.000 0.981 71 G CA 1.480 46.481 45.100 -0.164 0.000 0.658 71 G HN 0.712 nan 8.290 nan 0.000 0.539 72 S N 0.442 116.100 115.700 -0.070 0.000 2.402 72 S HA -0.269 4.201 4.470 0.000 0.000 0.233 72 S C 2.217 176.817 174.600 -0.001 0.000 1.030 72 S CA 1.992 60.183 58.200 -0.016 0.000 1.003 72 S CB -0.329 62.866 63.200 -0.008 0.000 0.813 72 S HN 0.923 nan 8.310 nan 0.000 0.477 73 Q N 0.082 119.825 119.800 -0.094 0.000 2.297 73 Q HA -0.103 4.237 4.340 0.000 0.000 0.208 73 Q C 0.743 176.872 176.000 0.215 0.000 0.981 73 Q CA 1.042 56.829 55.803 -0.027 0.000 0.876 73 Q CB -0.872 27.771 28.738 -0.158 0.000 0.921 73 Q HN 0.853 nan 8.270 nan 0.000 0.446 74 W N 0.188 121.541 121.300 0.087 0.000 2.991 74 W HA 0.553 5.213 4.660 0.000 0.000 0.391 74 W C 0.673 177.302 176.519 0.184 0.000 1.054 74 W CA -0.388 57.033 57.345 0.127 0.000 1.856 74 W CB -0.153 29.371 29.460 0.107 0.000 1.132 74 W HN 0.380 nan 8.180 nan 0.000 0.601 75 G N 1.248 110.227 108.800 0.299 0.000 2.160 75 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 75 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 75 G C -0.176 174.771 174.900 0.078 0.000 1.022 75 G CA 0.196 45.417 45.100 0.203 0.000 0.741 75 G HN 0.190 nan 8.290 nan 0.000 0.508 76 L N -0.788 120.496 121.223 0.102 0.000 2.286 76 L HA 0.632 4.972 4.340 0.000 0.000 0.265 76 L C 0.151 177.030 176.870 0.015 0.000 1.012 76 L CA -1.271 53.589 54.840 0.035 0.000 0.818 76 L CB 1.776 43.906 42.059 0.117 0.000 1.337 76 L HN 0.128 nan 8.230 nan 0.000 0.438 77 N N 1.528 120.233 118.700 0.007 0.000 2.483 77 N HA 0.463 5.203 4.740 0.000 0.000 0.267 77 N C -1.662 173.845 175.510 -0.005 0.000 0.998 77 N CA -0.323 52.736 53.050 0.014 0.000 0.918 77 N CB 1.255 39.762 38.487 0.034 0.000 1.215 77 N HN 0.465 nan 8.380 nan 0.000 0.500 78 L N 2.232 123.425 121.223 -0.049 0.000 2.325 78 L HA 0.483 4.824 4.340 0.000 0.000 0.278 78 L C 0.180 176.900 176.870 -0.251 0.000 1.023 78 L CA -0.584 54.145 54.840 -0.185 0.000 0.811 78 L CB 1.933 43.886 42.059 -0.177 0.000 1.249 78 L HN 0.386 nan 8.230 nan 0.000 0.431 79 Q N 1.333 120.839 119.800 -0.491 0.000 2.484 79 Q HA 0.573 4.913 4.340 0.000 0.000 0.285 79 Q C -1.882 173.644 176.000 -0.789 0.000 1.097 79 Q CA -0.845 54.715 55.803 -0.406 0.000 0.802 79 Q CB 3.165 31.768 28.738 -0.225 0.000 1.444 79 Q HN 0.352 nan 8.270 nan 0.000 0.429 80 Y N -0.165 120.077 120.300 -0.097 0.000 2.512 80 Y HA 0.611 5.161 4.550 0.000 0.000 0.348 80 Y C -0.301 175.554 175.900 -0.074 0.000 0.990 80 Y CA -0.927 57.122 58.100 -0.085 0.000 1.033 80 Y CB 1.786 40.230 38.460 -0.026 0.000 1.259 80 Y HN 0.197 nan 8.280 nan 0.000 0.461 81 K N 1.096 121.525 120.400 0.049 0.000 2.527 81 K HA 0.572 4.893 4.320 0.000 0.000 0.260 81 K C -1.697 174.921 176.600 0.031 0.000 0.937 81 K CA -0.786 55.516 56.287 0.026 0.000 0.826 81 K CB 2.519 35.002 32.500 -0.030 0.000 1.359 81 K HN 0.488 nan 8.250 nan 0.000 0.434 82 V N 3.089 123.024 119.914 0.035 0.000 2.546 82 V HA 0.283 4.403 4.120 0.000 0.000 0.284 82 V C 0.377 176.480 176.094 0.014 0.000 1.050 82 V CA -0.467 61.853 62.300 0.034 0.000 0.981 82 V CB 1.378 33.224 31.823 0.038 0.000 0.990 82 V HN 0.638 nan 8.190 nan 0.000 0.474 83 Q N 6.572 126.378 119.800 0.011 0.000 2.360 83 Q HA 0.278 4.618 4.340 0.000 0.000 0.254 83 Q C -1.864 174.144 176.000 0.014 0.000 0.975 83 Q CA -1.669 54.135 55.803 0.001 0.000 0.912 83 Q CB 1.781 30.513 28.738 -0.011 0.000 1.212 83 Q HN 0.463 nan 8.270 nan 0.000 0.452 84 P HA -0.159 nan 4.420 nan 0.000 0.216 84 P C -0.546 176.765 177.300 0.019 0.000 1.153 84 P CA 1.174 64.284 63.100 0.017 0.000 0.858 84 P CB 0.302 32.010 31.700 0.013 0.000 0.789 85 S N -4.189 111.519 115.700 0.014 0.000 2.579 85 S HA 0.534 5.004 4.470 0.000 0.000 0.272 85 S C -3.058 171.548 174.600 0.010 0.000 1.141 85 S CA -1.852 56.358 58.200 0.016 0.000 0.843 85 S CB 1.520 64.728 63.200 0.014 0.000 1.122 85 S HN -0.201 nan 8.310 nan 0.000 0.468 86 P HA 0.337 nan 4.420 nan 0.000 0.237 86 P C -0.757 176.545 177.300 0.002 0.000 1.788 86 P CA -0.008 63.095 63.100 0.006 0.000 1.061 86 P CB -0.420 31.284 31.700 0.007 0.000 1.967 87 D N 1.396 121.796 120.400 -0.000 0.000 2.427 87 D HA 0.303 4.943 4.640 0.000 0.000 0.224 87 D C 0.930 177.230 176.300 -0.000 0.000 1.157 87 D CA 0.377 54.377 54.000 0.001 0.000 0.828 87 D CB 0.480 41.281 40.800 0.002 0.000 0.974 87 D HN 0.377 nan 8.370 nan 0.000 0.498 88 G N 0.327 109.125 108.800 -0.003 0.000 2.521 88 G HA2 -0.125 3.835 3.960 0.000 0.000 0.589 88 G HA3 -0.125 3.835 3.960 0.000 0.000 0.589 88 G C 0.527 175.417 174.900 -0.017 0.000 1.501 88 G CA -0.895 44.204 45.100 -0.001 0.000 0.887 88 G HN 0.093 nan 8.290 nan 0.000 0.654 89 L N 1.027 122.242 121.223 -0.012 0.000 2.081 89 L HA -0.171 4.169 4.340 0.000 0.000 0.212 89 L C 3.132 179.947 176.870 -0.091 0.000 1.080 89 L CA 2.287 57.099 54.840 -0.048 0.000 0.754 89 L CB -0.566 41.476 42.059 -0.028 0.000 0.893 89 L HN 0.869 nan 8.230 nan 0.000 0.433 90 A N -0.642 122.167 122.820 -0.017 0.000 2.121 90 A HA -0.220 4.100 4.320 0.000 0.000 0.218 90 A C 2.214 179.820 177.584 0.036 0.000 1.154 90 A CA 1.095 53.174 52.037 0.069 0.000 0.679 90 A CB -0.439 18.613 19.000 0.087 0.000 0.795 90 A HN 0.481 nan 8.150 nan 0.000 0.458 91 Q N -0.430 119.352 119.800 -0.030 0.000 2.364 91 Q HA -0.086 4.254 4.340 0.000 0.000 0.209 91 Q C 1.985 177.920 176.000 -0.109 0.000 0.977 91 Q CA 1.011 56.791 55.803 -0.038 0.000 0.885 91 Q CB -0.340 28.379 28.738 -0.033 0.000 0.941 91 Q HN 0.668 nan 8.270 nan 0.000 0.464 92 A N 0.023 122.687 122.820 -0.261 0.000 1.908 92 A HA -0.186 4.134 4.320 0.000 0.000 0.218 92 A C 1.565 178.917 177.584 -0.386 0.000 1.181 92 A CA 1.324 53.123 52.037 -0.396 0.000 0.627 92 A CB -0.844 17.767 19.000 -0.649 0.000 0.818 92 A HN 0.528 nan 8.150 nan 0.000 0.445 93 F N -0.234 119.696 119.950 -0.035 0.000 2.325 93 F HA -0.075 4.452 4.527 0.000 0.000 0.299 93 F C 1.997 177.791 175.800 -0.010 0.000 1.090 93 F CA 0.353 58.338 58.000 -0.025 0.000 1.392 93 F CB -0.217 38.738 39.000 -0.074 0.000 1.053 93 F HN 0.115 nan 8.300 nan 0.000 0.521 94 I N 0.109 120.743 120.570 0.108 0.000 2.286 94 I HA -0.192 3.978 4.170 0.000 0.000 0.245 94 I C 2.325 178.465 176.117 0.039 0.000 1.104 94 I CA 1.262 62.602 61.300 0.066 0.000 1.397 94 I CB -1.178 36.846 38.000 0.040 0.000 1.072 94 I HN 0.132 nan 8.210 nan 0.000 0.417 95 I N 0.821 121.393 120.570 0.004 0.000 2.315 95 I HA -0.147 4.024 4.170 0.000 0.000 0.248 95 I C 2.195 178.324 176.117 0.019 0.000 1.117 95 I CA 1.469 62.767 61.300 -0.004 0.000 1.404 95 I CB -0.515 37.461 38.000 -0.039 0.000 1.071 95 I HN 0.220 nan 8.210 nan 0.000 0.419 96 G N -0.368 108.450 108.800 0.030 0.000 3.314 96 G HA2 -0.040 3.920 3.960 0.000 0.000 0.238 96 G HA3 -0.040 3.920 3.960 0.000 0.000 0.238 96 G C 1.179 176.185 174.900 0.176 0.000 1.184 96 G CA -0.121 45.043 45.100 0.107 0.000 0.806 96 G HN 0.369 nan 8.290 nan 0.000 0.536 97 E N 0.740 121.013 120.200 0.121 0.000 2.033 97 E HA -0.246 4.104 4.350 0.000 0.000 0.199 97 E C 2.095 178.757 176.600 0.103 0.000 1.011 97 E CA 1.520 57.985 56.400 0.108 0.000 0.815 97 E CB -0.149 29.594 29.700 0.072 0.000 0.755 97 E HN 0.489 nan 8.360 nan 0.000 0.451 98 E N -0.357 119.903 120.200 0.099 0.000 2.118 98 E HA -0.219 4.131 4.350 0.000 0.000 0.195 98 E C 1.992 178.657 176.600 0.109 0.000 0.992 98 E CA 1.183 57.634 56.400 0.086 0.000 0.804 98 E CB -0.290 29.458 29.700 0.080 0.000 0.741 98 E HN 0.380 nan 8.360 nan 0.000 0.458 99 F N 1.157 121.116 119.950 0.014 0.000 2.134 99 F HA -0.103 4.424 4.527 0.000 0.000 0.299 99 F C 2.086 177.898 175.800 0.019 0.000 1.097 99 F CA 1.309 59.314 58.000 0.008 0.000 1.264 99 F CB -0.189 38.808 39.000 -0.005 0.000 1.001 99 F HN -0.034 nan 8.300 nan 0.000 0.479 100 I N -0.113 120.458 120.570 0.002 0.000 2.500 100 I HA 0.013 4.183 4.170 0.000 0.000 0.252 100 I C 2.012 178.068 176.117 -0.103 0.000 1.142 100 I CA 0.758 62.008 61.300 -0.082 0.000 1.451 100 I CB -1.107 36.961 38.000 0.113 0.000 1.093 100 I HN 0.438 nan 8.210 nan 0.000 0.430 101 G N 0.919 109.690 108.800 -0.048 0.000 2.622 101 G HA2 -0.359 3.601 3.960 0.000 0.000 0.307 101 G HA3 -0.359 3.601 3.960 0.000 0.000 0.307 101 G C 0.888 175.774 174.900 -0.023 0.000 1.226 101 G CA 0.162 45.237 45.100 -0.041 0.000 0.997 101 G HN 0.482 nan 8.290 nan 0.000 0.551 102 G N 0.152 108.933 108.800 -0.031 0.000 3.337 102 G HA2 0.443 4.403 3.960 0.000 0.000 0.246 102 G HA3 0.443 4.403 3.960 0.000 0.000 0.246 102 G C 0.204 175.097 174.900 -0.012 0.000 1.131 102 G CA 0.931 46.021 45.100 -0.015 0.000 0.773 102 G HN 0.617 nan 8.290 nan 0.000 0.544 103 D N 0.773 121.157 120.400 -0.026 0.000 2.423 103 D HA 0.198 4.838 4.640 0.000 0.000 0.255 103 D C -0.295 176.021 176.300 0.027 0.000 1.174 103 D CA -0.184 53.807 54.000 -0.015 0.000 1.008 103 D CB 1.150 41.916 40.800 -0.057 0.000 1.101 103 D HN -0.014 nan 8.370 nan 0.000 0.516 104 D N -0.480 119.948 120.400 0.047 0.000 2.377 104 D HA 0.267 4.907 4.640 0.000 0.000 0.245 104 D C 0.308 176.682 176.300 0.124 0.000 1.196 104 D CA -0.030 54.026 54.000 0.094 0.000 0.962 104 D CB 0.987 41.845 40.800 0.097 0.000 1.127 104 D HN 0.447 nan 8.370 nan 0.000 0.471 105 C N -1.820 117.593 119.300 0.188 0.000 3.291 105 C HA 0.923 5.383 4.460 0.000 0.000 0.316 105 C C -1.124 173.984 174.990 0.198 0.000 1.391 105 C CA -0.874 58.275 59.018 0.219 0.000 1.394 105 C CB 0.935 28.856 27.740 0.302 0.000 1.744 105 C HN 0.625 nan 8.230 nan 0.000 0.461 106 A N 1.052 123.937 122.820 0.109 0.000 2.381 106 A HA 0.744 5.064 4.320 0.000 0.000 0.299 106 A C -1.353 176.217 177.584 -0.023 0.000 1.049 106 A CA -0.281 51.651 52.037 -0.175 0.000 0.715 106 A CB 1.166 19.901 19.000 -0.442 0.000 1.222 106 A HN 1.715 nan 8.150 nan 0.000 0.428 107 L N 3.406 124.673 121.223 0.073 0.000 2.307 107 L HA 0.833 5.174 4.340 0.000 0.000 0.284 107 L C -0.929 176.024 176.870 0.138 0.000 1.023 107 L CA -0.488 54.438 54.840 0.143 0.000 0.810 107 L CB 1.622 43.851 42.059 0.283 0.000 1.231 107 L HN 0.678 nan 8.230 nan 0.000 0.423 108 V N 6.209 126.173 119.914 0.085 0.000 2.789 108 V HA 0.513 4.633 4.120 0.000 0.000 0.311 108 V C -0.474 175.703 176.094 0.138 0.000 1.073 108 V CA -0.798 61.574 62.300 0.120 0.000 0.921 108 V CB 2.168 34.038 31.823 0.077 0.000 1.009 108 V HN 0.750 nan 8.190 nan 0.000 0.426 109 L N 5.420 126.758 121.223 0.193 0.000 2.426 109 L HA 0.345 4.686 4.340 0.000 0.000 0.271 109 L C 1.856 178.797 176.870 0.118 0.000 1.169 109 L CA 0.540 55.473 54.840 0.155 0.000 0.836 109 L CB 0.781 42.963 42.059 0.205 0.000 1.112 109 L HN 0.850 nan 8.230 nan 0.000 0.465 110 G N 1.134 109.974 108.800 0.067 0.000 2.498 110 G HA2 -0.224 3.737 3.960 0.000 0.000 0.219 110 G HA3 -0.224 3.737 3.960 0.000 0.000 0.219 110 G C 0.721 175.682 174.900 0.102 0.000 1.119 110 G CA 0.691 45.825 45.100 0.057 0.000 0.766 110 G HN 0.882 nan 8.290 nan 0.000 0.552 111 D N -1.067 119.388 120.400 0.091 0.000 2.462 111 D HA 0.044 4.685 4.640 0.000 0.000 0.221 111 D C 0.107 176.423 176.300 0.026 0.000 1.173 111 D CA -0.553 53.484 54.000 0.062 0.000 0.831 111 D CB -0.625 40.198 40.800 0.039 0.000 1.001 111 D HN 0.107 nan 8.370 nan 0.000 0.499 112 N N 0.773 119.510 118.700 0.062 0.000 2.426 112 N HA 0.353 5.093 4.740 0.000 0.000 0.275 112 N C -0.721 174.718 175.510 -0.119 0.000 1.019 112 N CA -0.430 52.602 53.050 -0.030 0.000 0.941 112 N CB 1.582 40.100 38.487 0.052 0.000 1.123 112 N HN 0.064 nan 8.380 nan 0.000 0.486 113 I N 3.628 124.029 120.570 -0.281 0.000 2.410 113 I HA 0.344 4.514 4.170 0.000 0.000 0.286 113 I C -1.021 174.968 176.117 -0.213 0.000 1.009 113 I CA -0.568 60.638 61.300 -0.156 0.000 1.111 113 I CB 0.859 38.714 38.000 -0.241 0.000 1.262 113 I HN 0.289 nan 8.210 nan 0.000 0.443 114 F N 6.182 126.236 119.950 0.174 0.000 2.482 114 F HA 0.476 5.004 4.527 0.000 0.000 0.331 114 F C -0.442 175.510 175.800 0.254 0.000 1.115 114 F CA -0.798 57.282 58.000 0.135 0.000 0.955 114 F CB 1.555 40.534 39.000 -0.036 0.000 1.136 114 F HN 0.320 nan 8.300 nan 0.000 0.452 115 Y N 1.830 122.339 120.300 0.349 0.000 2.425 115 Y HA 0.833 5.384 4.550 0.000 0.000 0.344 115 Y C -0.438 175.706 175.900 0.407 0.000 0.969 115 Y CA -0.951 57.360 58.100 0.352 0.000 1.052 115 Y CB 2.023 40.703 38.460 0.367 0.000 1.215 115 Y HN 0.794 nan 8.280 nan 0.000 0.451 116 G N 2.821 111.291 108.800 -0.549 0.000 2.336 116 G HA2 0.171 4.131 3.960 0.000 0.000 0.300 116 G HA3 0.171 4.131 3.960 0.000 0.000 0.300 116 G C -2.254 172.481 174.900 -0.274 0.000 1.375 116 G CA -1.172 43.596 45.100 -0.554 0.000 0.885 116 G HN 1.010 nan 8.290 nan 0.000 0.599 117 H N 0.420 119.245 119.070 -0.409 0.000 2.683 117 H HA 0.478 5.034 4.556 0.000 0.000 0.339 117 H C 0.677 175.968 175.328 -0.061 0.000 1.081 117 H CA 1.457 57.378 56.048 -0.212 0.000 1.432 117 H CB 0.828 30.464 29.762 -0.211 0.000 1.462 117 H HN 0.575 nan 8.280 nan 0.000 0.557 118 D N 2.943 122.982 120.400 -0.601 0.000 2.945 118 D HA -0.227 4.413 4.640 0.000 0.000 0.225 118 D C 1.309 177.559 176.300 -0.083 0.000 1.158 118 D CA 0.860 54.611 54.000 -0.416 0.000 0.805 118 D CB -0.976 39.502 40.800 -0.536 0.000 1.098 118 D HN 0.535 nan 8.370 nan 0.000 0.426 119 L N 0.667 121.899 121.223 0.015 0.000 2.013 119 L HA -0.093 4.247 4.340 0.000 0.000 0.212 119 L C -0.761 176.042 176.870 -0.111 0.000 1.073 119 L CA 2.416 57.243 54.840 -0.021 0.000 0.753 119 L CB -1.056 40.997 42.059 -0.011 0.000 0.890 119 L HN 0.068 nan 8.230 nan 0.000 0.432 120 P HA -0.213 nan 4.420 nan 0.000 0.215 120 P C 1.471 178.717 177.300 -0.090 0.000 1.153 120 P CA 1.594 64.646 63.100 -0.080 0.000 0.853 120 P CB -0.101 31.566 31.700 -0.056 0.000 0.788 121 K N -0.494 119.853 120.400 -0.088 0.000 2.097 121 K HA -0.134 4.186 4.320 0.000 0.000 0.205 121 K C 1.974 178.529 176.600 -0.075 0.000 1.050 121 K CA 0.859 57.100 56.287 -0.078 0.000 0.938 121 K CB -0.692 31.762 32.500 -0.077 0.000 0.718 121 K HN -0.049 nan 8.250 nan 0.000 0.442 122 L N 1.379 122.556 121.223 -0.077 0.000 2.013 122 L HA -0.182 4.158 4.340 0.000 0.000 0.212 122 L C 2.150 178.974 176.870 -0.076 0.000 1.073 122 L CA 1.811 56.603 54.840 -0.080 0.000 0.753 122 L CB -0.257 41.681 42.059 -0.202 0.000 0.890 122 L HN 0.261 nan 8.230 nan 0.000 0.432 123 M N -1.312 118.197 119.600 -0.151 0.000 2.419 123 M HA -0.149 4.332 4.480 0.000 0.000 0.264 123 M C 2.037 178.199 176.300 -0.231 0.000 1.082 123 M CA 1.179 56.372 55.300 -0.177 0.000 1.119 123 M CB -0.280 32.200 32.600 -0.200 0.000 1.398 123 M HN 0.369 nan 8.290 nan 0.000 0.453 124 E N 1.161 121.267 120.200 -0.157 0.000 2.068 124 E HA -0.287 4.064 4.350 0.000 0.000 0.207 124 E C 1.906 178.400 176.600 -0.177 0.000 1.032 124 E CA 2.133 58.445 56.400 -0.146 0.000 0.839 124 E CB -0.052 29.591 29.700 -0.095 0.000 0.758 124 E HN 0.479 nan 8.360 nan 0.000 0.457 125 A N 1.116 123.839 122.820 -0.161 0.000 1.884 125 A HA -0.250 4.070 4.320 0.000 0.000 0.219 125 A C 2.485 179.926 177.584 -0.238 0.000 1.197 125 A CA 2.736 54.674 52.037 -0.165 0.000 0.637 125 A CB -1.338 17.577 19.000 -0.141 0.000 0.827 125 A HN 0.509 nan 8.150 nan 0.000 0.450 126 A N -0.744 121.864 122.820 -0.352 0.000 1.869 126 A HA -0.130 4.190 4.320 0.000 0.000 0.218 126 A C 2.265 179.519 177.584 -0.550 0.000 1.203 126 A CA 2.280 53.994 52.037 -0.538 0.000 0.638 126 A CB -1.320 17.152 19.000 -0.881 0.000 0.831 126 A HN 0.573 nan 8.150 nan 0.000 0.450 127 V N 0.851 120.382 119.914 -0.639 0.000 2.282 127 V HA -0.310 3.810 4.120 0.000 0.000 0.249 127 V C 2.278 178.296 176.094 -0.126 0.000 1.057 127 V CA 2.400 64.510 62.300 -0.317 0.000 1.032 127 V CB -1.051 30.658 31.823 -0.189 0.000 0.645 127 V HN 0.592 nan 8.190 nan 0.000 0.447 128 N N -0.263 118.356 118.700 -0.135 0.000 2.309 128 N HA -0.078 4.662 4.740 0.000 0.000 0.182 128 N C 0.956 176.425 175.510 -0.067 0.000 1.018 128 N CA 0.538 53.540 53.050 -0.080 0.000 0.876 128 N CB -0.350 38.088 38.487 -0.081 0.000 0.972 128 N HN 0.487 nan 8.380 nan 0.000 0.434 129 K N 1.218 121.562 120.400 -0.094 0.000 2.511 129 K HA -0.104 4.217 4.320 0.000 0.000 0.280 129 K C 0.641 177.223 176.600 -0.031 0.000 1.008 129 K CA 0.134 56.378 56.287 -0.071 0.000 1.050 129 K CB 0.562 33.003 32.500 -0.098 0.000 0.889 129 K HN 0.108 nan 8.250 nan 0.000 0.484 130 E N 1.171 121.358 120.200 -0.022 0.000 2.028 130 E HA -0.112 4.238 4.350 0.000 0.000 0.191 130 E C 0.361 176.968 176.600 0.012 0.000 0.988 130 E CA 1.119 57.516 56.400 -0.004 0.000 0.799 130 E CB 0.042 29.738 29.700 -0.006 0.000 0.755 130 E HN 0.607 nan 8.360 nan 0.000 0.447 131 S N -1.694 114.014 115.700 0.014 0.000 2.625 131 S HA 0.709 5.180 4.470 0.000 0.000 0.271 131 S C 0.333 174.962 174.600 0.048 0.000 1.161 131 S CA -0.589 57.637 58.200 0.044 0.000 0.820 131 S CB 1.577 64.808 63.200 0.051 0.000 1.137 131 S HN 0.731 nan 8.310 nan 0.000 0.470 132 G N 0.420 109.295 108.800 0.124 0.000 2.545 132 G HA2 0.444 4.404 3.960 0.000 0.000 0.216 132 G HA3 0.444 4.404 3.960 0.000 0.000 0.216 132 G C -0.219 174.573 174.900 -0.180 0.000 1.314 132 G CA -0.176 44.995 45.100 0.118 0.000 0.906 132 G HN 2.183 nan 8.290 nan 0.000 0.563 133 A N -1.730 120.841 122.820 -0.416 0.000 2.515 133 A HA 0.952 5.273 4.320 0.000 0.000 0.296 133 A C -0.303 177.054 177.584 -0.378 0.000 1.094 133 A CA 0.613 52.292 52.037 -0.596 0.000 0.718 133 A CB 2.039 20.383 19.000 -1.093 0.000 1.307 133 A HN 1.697 nan 8.150 nan 0.000 0.408 134 T N 1.129 115.464 114.554 -0.365 0.000 2.928 134 T HA 0.595 4.945 4.350 0.000 0.000 0.296 134 T C -0.354 174.121 174.700 -0.375 0.000 1.000 134 T CA -0.217 61.672 62.100 -0.351 0.000 0.989 134 T CB 1.051 69.706 68.868 -0.355 0.000 1.005 134 T HN 1.583 nan 8.240 nan 0.000 0.442 135 V N 0.480 120.124 119.914 -0.450 0.000 3.113 135 V HA 0.924 5.044 4.120 0.000 0.000 0.316 135 V C -1.472 174.165 176.094 -0.762 0.000 1.125 135 V CA -1.155 60.906 62.300 -0.398 0.000 1.026 135 V CB 1.682 33.448 31.823 -0.094 0.000 1.080 135 V HN 0.685 nan 8.190 nan 0.000 0.444 136 F N 0.745 120.588 119.950 -0.180 0.000 2.507 136 F HA 0.867 5.394 4.527 0.000 0.000 0.325 136 F C 0.468 176.204 175.800 -0.107 0.000 1.116 136 F CA -0.357 57.541 58.000 -0.170 0.000 0.930 136 F CB 1.993 40.821 39.000 -0.288 0.000 1.146 136 F HN 0.884 nan 8.300 nan 0.000 0.447 137 A N 3.319 126.238 122.820 0.164 0.000 2.304 137 A HA 0.721 5.041 4.320 0.000 0.000 0.323 137 A C -2.034 175.809 177.584 0.431 0.000 1.195 137 A CA -0.608 51.593 52.037 0.274 0.000 0.826 137 A CB 0.691 19.898 19.000 0.345 0.000 1.184 137 A HN 0.776 nan 8.150 nan 0.000 0.496 138 Y N 2.323 122.807 120.300 0.307 0.000 2.433 138 Y HA 0.336 4.886 4.550 0.000 0.000 0.337 138 Y C -0.192 175.911 175.900 0.338 0.000 1.026 138 Y CA -0.636 57.672 58.100 0.347 0.000 1.037 138 Y CB 1.289 39.897 38.460 0.247 0.000 1.245 138 Y HN 0.830 nan 8.280 nan 0.000 0.443 139 H N 5.769 124.763 119.070 -0.126 0.000 2.929 139 H HA 0.481 5.038 4.556 0.000 0.000 0.317 139 H C -0.766 174.435 175.328 -0.211 0.000 1.031 139 H CA 0.937 56.749 56.048 -0.393 0.000 1.466 139 H CB 0.616 30.070 29.762 -0.513 0.000 1.482 139 H HN 0.648 nan 8.280 nan 0.000 0.561 140 V N 2.769 122.583 119.914 -0.166 0.000 3.160 140 V HA 0.283 4.403 4.120 0.000 0.000 0.310 140 V C 0.502 176.576 176.094 -0.033 0.000 1.181 140 V CA -0.728 61.598 62.300 0.044 0.000 1.047 140 V CB 2.000 33.904 31.823 0.135 0.000 1.068 140 V HN 0.818 nan 8.190 nan 0.000 0.441 141 N N 0.135 118.867 118.700 0.053 0.000 2.353 141 N HA 0.056 4.796 4.740 0.000 0.000 0.185 141 N C 0.017 175.546 175.510 0.032 0.000 1.098 141 N CA 0.755 53.826 53.050 0.035 0.000 0.872 141 N CB -0.252 38.266 38.487 0.052 0.000 0.970 141 N HN 0.918 nan 8.380 nan 0.000 0.467 142 D N -0.931 119.514 120.400 0.075 0.000 2.739 142 D HA 0.209 4.849 4.640 0.000 0.000 0.335 142 D C -2.126 174.270 176.300 0.160 0.000 1.216 142 D CA -1.678 52.372 54.000 0.082 0.000 0.808 142 D CB 1.085 41.916 40.800 0.050 0.000 1.121 142 D HN 0.059 nan 8.370 nan 0.000 0.499 143 P HA -0.142 nan 4.420 nan 0.000 0.230 143 P C 1.197 178.607 177.300 0.184 0.000 1.158 143 P CA 0.879 64.116 63.100 0.229 0.000 0.769 143 P CB 0.323 32.080 31.700 0.094 0.000 0.807 144 E N 0.668 120.914 120.200 0.078 0.000 2.418 144 E HA -0.138 4.212 4.350 0.000 0.000 0.197 144 E C 1.599 178.172 176.600 -0.045 0.000 1.026 144 E CA 0.555 56.970 56.400 0.026 0.000 0.862 144 E CB -0.549 29.154 29.700 0.005 0.000 0.799 144 E HN 0.260 nan 8.360 nan 0.000 0.518 145 R N -0.369 120.040 120.500 -0.152 0.000 2.275 145 R HA 0.104 4.444 4.340 0.000 0.000 0.199 145 R C 0.176 176.142 176.300 -0.557 0.000 0.989 145 R CA 0.456 56.283 56.100 -0.455 0.000 1.016 145 R CB 0.115 29.899 30.300 -0.859 0.000 0.918 145 R HN 0.234 nan 8.270 nan 0.000 0.473 146 Y N -1.098 119.256 120.300 0.091 0.000 2.686 146 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 146 Y C 0.953 176.931 175.900 0.129 0.000 1.082 146 Y CA -1.315 56.870 58.100 0.142 0.000 1.158 146 Y CB 0.800 39.386 38.460 0.210 0.000 1.333 146 Y HN -0.126 nan 8.280 nan 0.000 0.519 147 G N 0.700 109.717 108.800 0.362 0.000 2.361 147 G HA2 0.419 4.379 3.960 0.000 0.000 0.260 147 G HA3 0.419 4.379 3.960 0.000 0.000 0.260 147 G C -1.152 173.884 174.900 0.225 0.000 1.261 147 G CA -0.193 45.054 45.100 0.246 0.000 0.897 147 G HN 0.323 nan 8.290 nan 0.000 0.499 148 V N 3.466 123.472 119.914 0.153 0.000 2.398 148 V HA 0.409 4.529 4.120 0.000 0.000 0.286 148 V C 0.143 176.259 176.094 0.036 0.000 1.026 148 V CA -0.844 61.528 62.300 0.120 0.000 0.868 148 V CB 1.515 33.400 31.823 0.103 0.000 0.982 148 V HN 0.584 nan 8.190 nan 0.000 0.443 149 V N 5.130 125.033 119.914 -0.018 0.000 2.398 149 V HA 0.534 4.655 4.120 0.000 0.000 0.286 149 V C -0.067 175.762 176.094 -0.443 0.000 1.026 149 V CA -0.251 61.906 62.300 -0.239 0.000 0.868 149 V CB 1.539 33.160 31.823 -0.338 0.000 0.982 149 V HN 1.032 nan 8.190 nan 0.000 0.443 150 E N 5.802 125.778 120.200 -0.373 0.000 2.227 150 E HA 0.429 4.779 4.350 0.000 0.000 0.282 150 E C -1.549 174.803 176.600 -0.413 0.000 1.015 150 E CA -0.549 55.682 56.400 -0.281 0.000 0.823 150 E CB 0.967 30.613 29.700 -0.089 0.000 1.081 150 E HN 0.673 nan 8.360 nan 0.000 0.396 151 F N 3.610 123.579 119.950 0.033 0.000 2.469 151 F HA 0.208 4.735 4.527 0.000 0.000 0.332 151 F C 0.906 176.714 175.800 0.013 0.000 1.103 151 F CA -0.993 57.005 58.000 -0.002 0.000 0.979 151 F CB 0.997 39.969 39.000 -0.047 0.000 1.137 151 F HN 0.433 nan 8.300 nan 0.000 0.463 152 D N 1.931 122.444 120.400 0.188 0.000 2.380 152 D HA 0.056 4.696 4.640 0.000 0.000 0.254 152 D C 0.548 176.909 176.300 0.102 0.000 1.288 152 D CA -0.430 53.636 54.000 0.110 0.000 1.008 152 D CB 0.735 41.575 40.800 0.067 0.000 1.099 152 D HN 0.645 nan 8.370 nan 0.000 0.537 153 K N -0.675 119.765 120.400 0.066 0.000 2.362 153 K HA -0.037 4.284 4.320 0.000 0.000 0.200 153 K C 1.120 177.739 176.600 0.031 0.000 1.046 153 K CA 0.859 57.176 56.287 0.050 0.000 0.952 153 K CB -0.208 32.315 32.500 0.039 0.000 0.753 153 K HN 0.206 nan 8.250 nan 0.000 0.466 154 N N 0.630 119.348 118.700 0.030 0.000 2.336 154 N HA 0.042 4.783 4.740 0.000 0.000 0.189 154 N C 0.436 175.945 175.510 -0.003 0.000 1.113 154 N CA 0.902 53.959 53.050 0.012 0.000 0.858 154 N CB 1.045 39.540 38.487 0.014 0.000 0.970 154 N HN 0.525 nan 8.380 nan 0.000 0.471 155 G N 0.877 109.681 108.800 0.007 0.000 2.142 155 G HA2 -0.222 3.738 3.960 0.000 0.000 0.225 155 G HA3 -0.222 3.738 3.960 0.000 0.000 0.225 155 G C -0.098 174.827 174.900 0.041 0.000 1.015 155 G CA 0.086 45.154 45.100 -0.054 0.000 0.716 155 G HN 0.252 nan 8.290 nan 0.000 0.508 156 T N 0.875 115.501 114.554 0.120 0.000 2.829 156 T HA 0.705 5.055 4.350 0.000 0.000 0.282 156 T C 0.717 175.541 174.700 0.206 0.000 0.990 156 T CA 0.399 62.580 62.100 0.135 0.000 1.028 156 T CB 1.737 70.645 68.868 0.067 0.000 0.951 156 T HN 1.375 nan 8.240 nan 0.000 0.460 157 A N 2.476 125.395 122.820 0.164 0.000 2.477 157 A HA 0.477 4.798 4.320 0.000 0.000 0.246 157 A C 0.620 178.184 177.584 -0.033 0.000 1.078 157 A CA -0.041 51.980 52.037 -0.026 0.000 0.770 157 A CB -0.150 18.801 19.000 -0.082 0.000 1.011 157 A HN 0.842 nan 8.150 nan 0.000 0.494 158 I N 0.640 121.163 120.570 -0.079 0.000 4.607 158 I HA 0.101 4.271 4.170 0.000 0.000 0.324 158 I C 0.738 176.830 176.117 -0.042 0.000 1.279 158 I CA 1.378 62.658 61.300 -0.033 0.000 1.286 158 I CB 0.612 38.608 38.000 -0.005 0.000 1.265 158 I HN 0.749 nan 8.210 nan 0.000 0.446 159 S N 0.053 115.707 115.700 -0.077 0.000 2.579 159 S HA 0.809 5.279 4.470 0.000 0.000 0.272 159 S C -1.263 173.296 174.600 -0.069 0.000 1.141 159 S CA -0.650 57.519 58.200 -0.052 0.000 0.843 159 S CB 1.615 64.799 63.200 -0.028 0.000 1.122 159 S HN -0.031 nan 8.310 nan 0.000 0.468 160 L N 1.183 122.391 121.223 -0.024 0.000 2.408 160 L HA 0.684 5.025 4.340 0.000 0.000 0.268 160 L C -0.647 176.237 176.870 0.023 0.000 0.986 160 L CA -0.385 54.454 54.840 -0.002 0.000 0.820 160 L CB 2.199 44.273 42.059 0.025 0.000 1.303 160 L HN 0.790 nan 8.230 nan 0.000 0.411 161 E N 1.550 121.772 120.200 0.037 0.000 2.292 161 E HA 0.281 4.631 4.350 0.000 0.000 0.272 161 E C -1.490 175.152 176.600 0.069 0.000 0.881 161 E CA -0.871 55.556 56.400 0.045 0.000 0.754 161 E CB 3.124 32.845 29.700 0.035 0.000 1.201 161 E HN 0.378 nan 8.360 nan 0.000 0.425 162 E N 2.897 123.137 120.200 0.067 0.000 2.130 162 E HA 0.106 4.456 4.350 0.000 0.000 0.284 162 E C -1.101 175.534 176.600 0.060 0.000 1.018 162 E CA -0.259 56.189 56.400 0.080 0.000 0.817 162 E CB 0.296 30.038 29.700 0.070 0.000 1.078 162 E HN 0.386 nan 8.360 nan 0.000 0.396 163 K N 3.850 124.290 120.400 0.067 0.000 3.689 163 K HA -0.139 4.181 4.320 0.000 0.000 0.276 163 K C -2.287 174.329 176.600 0.026 0.000 0.932 163 K CA 0.603 56.909 56.287 0.031 0.000 0.758 163 K CB -1.188 31.315 32.500 0.004 0.000 1.500 163 K HN 0.531 nan 8.250 nan 0.000 0.448 164 P HA 0.067 nan 4.420 nan 0.000 0.284 164 P C 0.747 178.058 177.300 0.019 0.000 1.253 164 P CA -0.441 62.676 63.100 0.027 0.000 0.800 164 P CB 0.881 32.602 31.700 0.034 0.000 0.961 165 L N 0.725 121.956 121.223 0.014 0.000 2.313 165 L HA 0.010 4.350 4.340 0.000 0.000 0.214 165 L C 1.212 178.090 176.870 0.013 0.000 1.119 165 L CA 1.351 56.197 54.840 0.009 0.000 0.809 165 L CB -0.157 41.905 42.059 0.006 0.000 0.933 165 L HN 0.544 nan 8.230 nan 0.000 0.449 166 E N 0.801 121.011 120.200 0.017 0.000 2.795 166 E HA 0.246 4.596 4.350 0.000 0.000 0.226 166 E C -2.334 174.281 176.600 0.025 0.000 1.088 166 E CA -1.970 54.442 56.400 0.019 0.000 0.812 166 E CB 1.054 30.764 29.700 0.018 0.000 1.328 166 E HN -0.040 nan 8.360 nan 0.000 0.410 167 P HA -0.018 nan 4.420 nan 0.000 0.264 167 P C 0.117 177.440 177.300 0.038 0.000 1.193 167 P CA 0.067 63.190 63.100 0.037 0.000 0.763 167 P CB 0.753 32.476 31.700 0.039 0.000 0.810 168 K N 0.786 121.211 120.400 0.041 0.000 2.504 168 K HA 0.049 4.369 4.320 0.000 0.000 0.195 168 K C 0.851 177.495 176.600 0.073 0.000 1.036 168 K CA 0.679 56.994 56.287 0.047 0.000 0.984 168 K CB 0.089 32.609 32.500 0.034 0.000 0.788 168 K HN 0.672 nan 8.250 nan 0.000 0.488 169 S N -1.270 114.477 115.700 0.078 0.000 2.683 169 S HA 0.176 4.646 4.470 0.000 0.000 0.269 169 S C -0.854 173.764 174.600 0.030 0.000 1.165 169 S CA -0.938 57.330 58.200 0.113 0.000 0.840 169 S CB 0.521 63.878 63.200 0.261 0.000 1.169 169 S HN 0.096 nan 8.310 nan 0.000 0.490 170 N N -0.852 117.786 118.700 -0.104 0.000 2.214 170 N HA 0.306 5.046 4.740 0.000 0.000 0.214 170 N C -1.320 173.900 175.510 -0.482 0.000 1.132 170 N CA -0.080 52.736 53.050 -0.390 0.000 0.856 170 N CB 0.215 38.209 38.487 -0.822 0.000 1.020 170 N HN 0.462 nan 8.380 nan 0.000 0.509 171 Y N 1.404 121.724 120.300 0.033 0.000 2.452 171 Y HA 0.447 4.997 4.550 0.000 0.000 0.348 171 Y C 0.492 176.478 175.900 0.144 0.000 0.985 171 Y CA -1.017 57.175 58.100 0.154 0.000 1.214 171 Y CB 0.633 39.336 38.460 0.405 0.000 1.136 171 Y HN -0.035 nan 8.280 nan 0.000 0.523 172 A N 3.163 126.143 122.820 0.266 0.000 2.293 172 A HA 0.616 4.936 4.320 0.000 0.000 0.302 172 A C -0.607 177.077 177.584 0.167 0.000 1.119 172 A CA -0.682 51.486 52.037 0.219 0.000 0.823 172 A CB 0.560 19.608 19.000 0.080 0.000 1.097 172 A HN 0.522 nan 8.150 nan 0.000 0.491 173 V N 2.811 122.804 119.914 0.131 0.000 2.408 173 V HA 0.226 4.347 4.120 0.000 0.000 0.267 173 V C 0.837 176.852 176.094 -0.132 0.000 1.047 173 V CA -0.124 62.202 62.300 0.044 0.000 0.937 173 V CB 0.631 32.544 31.823 0.151 0.000 0.999 173 V HN 1.044 nan 8.190 nan 0.000 0.472 174 T N 3.796 118.085 114.554 -0.442 0.000 2.698 174 T HA 0.213 4.564 4.350 0.000 0.000 0.295 174 T C 1.256 175.659 174.700 -0.495 0.000 1.007 174 T CA 0.350 61.877 62.100 -0.956 0.000 0.980 174 T CB 0.669 68.916 68.868 -1.036 0.000 1.036 174 T HN 0.870 nan 8.240 nan 0.000 0.526 175 G N -0.079 108.573 108.800 -0.248 0.000 3.440 175 G HA2 0.386 4.346 3.960 0.000 0.000 0.263 175 G HA3 0.386 4.346 3.960 0.000 0.000 0.263 175 G C -0.282 174.519 174.900 -0.164 0.000 1.236 175 G CA -0.066 45.008 45.100 -0.042 0.000 0.927 175 G HN 0.414 nan 8.290 nan 0.000 0.530 176 L N 0.339 121.281 121.223 -0.468 0.000 2.376 176 L HA 0.733 5.073 4.340 0.000 0.000 0.275 176 L C -1.780 174.839 176.870 -0.418 0.000 0.987 176 L CA -1.659 52.974 54.840 -0.345 0.000 0.828 176 L CB 1.166 42.951 42.059 -0.457 0.000 1.249 176 L HN 0.099 nan 8.230 nan 0.000 0.409 177 Y N 4.429 124.644 120.300 -0.142 0.000 2.477 177 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 177 Y C -0.966 174.594 175.900 -0.568 0.000 0.981 177 Y CA -0.766 57.192 58.100 -0.237 0.000 1.033 177 Y CB 1.811 40.206 38.460 -0.110 0.000 1.245 177 Y HN 0.385 nan 8.280 nan 0.000 0.455 178 F N 2.074 121.794 119.950 -0.383 0.000 2.495 178 F HA 0.661 5.188 4.527 0.000 0.000 0.327 178 F C -0.886 174.548 175.800 -0.609 0.000 1.103 178 F CA -1.231 56.584 58.000 -0.310 0.000 0.949 178 F CB 1.445 40.345 39.000 -0.168 0.000 1.142 178 F HN 0.382 nan 8.300 nan 0.000 0.457 179 Y N 0.440 120.797 120.300 0.096 0.000 2.562 179 Y HA 0.296 4.846 4.550 0.000 0.000 0.345 179 Y C -0.364 175.540 175.900 0.007 0.000 1.045 179 Y CA -1.413 56.648 58.100 -0.064 0.000 1.028 179 Y CB 1.615 39.997 38.460 -0.131 0.000 1.297 179 Y HN 0.608 nan 8.280 nan 0.000 0.463 180 D N -0.635 119.880 120.400 0.191 0.000 2.440 180 D HA -0.023 4.617 4.640 0.000 0.000 0.269 180 D C 0.477 176.858 176.300 0.135 0.000 1.249 180 D CA -0.346 53.745 54.000 0.151 0.000 1.055 180 D CB 0.311 41.197 40.800 0.143 0.000 1.104 180 D HN 0.599 nan 8.370 nan 0.000 0.561 181 N N -0.874 117.876 118.700 0.085 0.000 2.512 181 N HA -0.131 4.609 4.740 0.000 0.000 0.183 181 N C 0.290 175.811 175.510 0.018 0.000 1.073 181 N CA 0.168 53.246 53.050 0.047 0.000 0.911 181 N CB 0.032 38.536 38.487 0.030 0.000 0.964 181 N HN 0.263 nan 8.380 nan 0.000 0.447 182 D N 0.501 120.923 120.400 0.035 0.000 2.221 182 D HA -0.121 4.519 4.640 0.000 0.000 0.204 182 D C 1.866 178.107 176.300 -0.100 0.000 0.982 182 D CA 0.350 54.336 54.000 -0.022 0.000 0.857 182 D CB -0.148 40.647 40.800 -0.010 0.000 0.934 182 D HN 0.057 nan 8.370 nan 0.000 0.475 183 V N 0.189 120.028 119.914 -0.124 0.000 2.392 183 V HA -0.238 3.882 4.120 0.000 0.000 0.249 183 V C 2.285 178.163 176.094 -0.360 0.000 1.059 183 V CA 1.276 63.335 62.300 -0.402 0.000 1.051 183 V CB -0.154 31.079 31.823 -0.984 0.000 0.658 183 V HN 0.034 nan 8.190 nan 0.000 0.455 184 V N -0.405 119.399 119.914 -0.183 0.000 2.255 184 V HA -0.308 3.812 4.120 0.000 0.000 0.247 184 V C 2.453 178.521 176.094 -0.044 0.000 1.051 184 V CA 2.458 64.734 62.300 -0.039 0.000 1.018 184 V CB -0.875 30.964 31.823 0.028 0.000 0.641 184 V HN 0.558 nan 8.190 nan 0.000 0.445 185 Q N -0.725 119.038 119.800 -0.062 0.000 2.119 185 Q HA -0.136 4.205 4.340 0.000 0.000 0.201 185 Q C 2.127 178.080 176.000 -0.079 0.000 0.972 185 Q CA 1.805 57.575 55.803 -0.056 0.000 0.847 185 Q CB -0.432 28.272 28.738 -0.056 0.000 0.903 185 Q HN 0.614 nan 8.270 nan 0.000 0.433 186 M N -1.078 118.445 119.600 -0.128 0.000 2.080 186 M HA -0.210 4.270 4.480 0.000 0.000 0.260 186 M C 1.844 178.081 176.300 -0.105 0.000 1.068 186 M CA 1.888 57.098 55.300 -0.151 0.000 1.109 186 M CB -0.176 32.281 32.600 -0.239 0.000 1.342 186 M HN 0.302 nan 8.290 nan 0.000 0.405 187 A N -0.021 122.742 122.820 -0.095 0.000 1.898 187 A HA -0.176 4.144 4.320 0.000 0.000 0.216 187 A C 1.995 179.578 177.584 -0.003 0.000 1.181 187 A CA 1.736 53.761 52.037 -0.019 0.000 0.620 187 A CB -0.560 18.494 19.000 0.091 0.000 0.819 187 A HN 0.508 nan 8.150 nan 0.000 0.442 188 K N -0.169 120.228 120.400 -0.006 0.000 2.211 188 K HA -0.100 4.220 4.320 0.000 0.000 0.204 188 K C 0.786 177.379 176.600 -0.011 0.000 1.047 188 K CA 1.303 57.590 56.287 -0.001 0.000 0.935 188 K CB -0.102 32.397 32.500 -0.001 0.000 0.728 188 K HN 0.384 nan 8.250 nan 0.000 0.452 189 N N 0.312 118.997 118.700 -0.026 0.000 2.280 189 N HA 0.056 4.796 4.740 0.000 0.000 0.192 189 N C 0.173 175.668 175.510 -0.026 0.000 1.109 189 N CA 0.145 53.179 53.050 -0.028 0.000 0.855 189 N CB 0.313 38.776 38.487 -0.040 0.000 0.974 189 N HN 0.100 nan 8.380 nan 0.000 0.482 190 L N 1.126 122.335 121.223 -0.023 0.000 2.461 190 L HA 0.087 4.427 4.340 0.000 0.000 0.272 190 L C 0.395 177.260 176.870 -0.009 0.000 1.197 190 L CA 0.244 55.073 54.840 -0.018 0.000 0.836 190 L CB 0.647 42.700 42.059 -0.011 0.000 1.105 190 L HN -0.148 nan 8.230 nan 0.000 0.477 191 K N 3.270 123.665 120.400 -0.008 0.000 2.156 191 K HA 0.434 4.754 4.320 0.000 0.000 0.250 191 K C -2.365 174.235 176.600 0.000 0.000 0.955 191 K CA -1.641 54.644 56.287 -0.004 0.000 0.855 191 K CB 1.142 33.639 32.500 -0.005 0.000 1.101 191 K HN 0.288 nan 8.250 nan 0.000 0.434 192 P HA -0.012 nan 4.420 nan 0.000 0.271 192 P C -0.556 176.747 177.300 0.005 0.000 1.216 192 P CA -0.306 62.796 63.100 0.004 0.000 0.771 192 P CB 0.773 32.475 31.700 0.004 0.000 0.864 193 S N 1.943 117.648 115.700 0.007 0.000 2.598 193 S HA 0.172 4.642 4.470 0.000 0.000 0.256 193 S C 1.589 176.192 174.600 0.006 0.000 1.350 193 S CA 0.039 58.244 58.200 0.008 0.000 0.984 193 S CB -0.123 63.084 63.200 0.012 0.000 0.930 193 S HN 0.498 nan 8.310 nan 0.000 0.577 194 A N 1.267 124.091 122.820 0.006 0.000 1.948 194 A HA -0.176 4.144 4.320 0.000 0.000 0.220 194 A C 2.250 179.836 177.584 0.004 0.000 1.177 194 A CA 1.759 53.798 52.037 0.004 0.000 0.636 194 A CB -0.971 18.032 19.000 0.004 0.000 0.815 194 A HN 0.952 nan 8.150 nan 0.000 0.449 195 R N -1.108 119.395 120.500 0.005 0.000 2.323 195 R HA 0.284 4.624 4.340 0.000 0.000 0.198 195 R C 1.116 177.418 176.300 0.003 0.000 0.988 195 R CA 0.848 56.950 56.100 0.003 0.000 1.041 195 R CB -0.669 29.633 30.300 0.002 0.000 0.926 195 R HN 0.844 nan 8.270 nan 0.000 0.476 196 G N 0.365 109.168 108.800 0.004 0.000 2.143 196 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 196 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 196 G C -0.472 174.431 174.900 0.005 0.000 0.981 196 G CA 0.200 45.302 45.100 0.004 0.000 0.665 196 G HN 0.527 nan 8.290 nan 0.000 0.528 197 E N -0.510 119.694 120.200 0.007 0.000 2.207 197 E HA 0.562 4.912 4.350 0.000 0.000 0.270 197 E C 0.155 176.761 176.600 0.010 0.000 0.927 197 E CA -0.993 55.412 56.400 0.008 0.000 0.799 197 E CB 1.597 31.303 29.700 0.010 0.000 1.172 197 E HN 0.179 nan 8.360 nan 0.000 0.404 198 L N 3.380 124.608 121.223 0.009 0.000 2.363 198 L HA 0.112 4.452 4.340 0.000 0.000 0.286 198 L C 0.201 177.082 176.870 0.018 0.000 1.106 198 L CA -0.127 54.720 54.840 0.012 0.000 0.859 198 L CB -0.058 42.008 42.059 0.012 0.000 1.223 198 L HN 0.306 nan 8.230 nan 0.000 0.446 199 E N 3.068 123.281 120.200 0.022 0.000 2.229 199 E HA 0.023 4.373 4.350 0.000 0.000 0.283 199 E C 0.865 177.485 176.600 0.033 0.000 1.030 199 E CA -0.279 56.140 56.400 0.031 0.000 0.836 199 E CB 2.407 32.129 29.700 0.037 0.000 1.068 199 E HN 0.481 nan 8.360 nan 0.000 0.401 200 I N 3.032 123.619 120.570 0.028 0.000 2.361 200 I HA -0.258 3.912 4.170 0.000 0.000 0.251 200 I C 1.863 178.015 176.117 0.060 0.000 1.133 200 I CA 1.569 62.872 61.300 0.006 0.000 1.413 200 I CB 0.062 37.986 38.000 -0.128 0.000 1.073 200 I HN 0.443 nan 8.210 nan 0.000 0.424 201 T N 0.200 114.807 114.554 0.087 0.000 2.833 201 T HA -0.148 4.202 4.350 0.000 0.000 0.269 201 T C 1.521 176.271 174.700 0.084 0.000 1.054 201 T CA 1.583 63.748 62.100 0.109 0.000 1.135 201 T CB -0.291 68.641 68.868 0.107 0.000 0.869 201 T HN 0.380 nan 8.240 nan 0.000 0.466 202 D N 0.831 121.265 120.400 0.057 0.000 2.123 202 D HA 0.055 4.695 4.640 0.000 0.000 0.200 202 D C 2.112 178.434 176.300 0.036 0.000 0.976 202 D CA 0.556 54.579 54.000 0.037 0.000 0.831 202 D CB -0.297 40.515 40.800 0.019 0.000 0.974 202 D HN 0.335 nan 8.370 nan 0.000 0.469 203 I N 1.329 121.919 120.570 0.033 0.000 2.118 203 I HA -0.312 3.858 4.170 0.000 0.000 0.241 203 I C 1.889 178.115 176.117 0.181 0.000 1.070 203 I CA 1.013 62.334 61.300 0.036 0.000 1.327 203 I CB -0.255 37.714 38.000 -0.051 0.000 1.034 203 I HN -0.024 nan 8.210 nan 0.000 0.405 204 N N 0.543 119.368 118.700 0.209 0.000 2.272 204 N HA -0.212 4.529 4.740 0.000 0.000 0.185 204 N C 1.833 177.461 175.510 0.195 0.000 1.014 204 N CA 1.053 54.261 53.050 0.263 0.000 0.870 204 N CB -0.478 38.140 38.487 0.219 0.000 0.975 204 N HN 0.362 nan 8.380 nan 0.000 0.433 205 R N 0.672 121.245 120.500 0.121 0.000 2.115 205 R HA 0.110 4.450 4.340 0.000 0.000 0.226 205 R C 2.087 178.423 176.300 0.060 0.000 1.100 205 R CA 0.542 56.687 56.100 0.075 0.000 0.980 205 R CB -0.077 30.250 30.300 0.045 0.000 0.875 205 R HN 0.148 nan 8.270 nan 0.000 0.445 206 I N -0.193 120.401 120.570 0.039 0.000 2.179 206 I HA -0.317 3.853 4.170 0.000 0.000 0.242 206 I C 1.667 177.768 176.117 -0.025 0.000 1.088 206 I CA 1.483 62.760 61.300 -0.039 0.000 1.357 206 I CB -0.374 37.547 38.000 -0.131 0.000 1.051 206 I HN 0.221 nan 8.210 nan 0.000 0.409 207 Y N 0.289 120.595 120.300 0.009 0.000 2.181 207 Y HA -0.246 4.305 4.550 0.000 0.000 0.288 207 Y C 2.452 178.357 175.900 0.008 0.000 1.146 207 Y CA 1.193 59.304 58.100 0.017 0.000 1.164 207 Y CB -0.202 38.289 38.460 0.052 0.000 0.982 207 Y HN 0.125 nan 8.280 nan 0.000 0.515 208 L N 0.335 121.659 121.223 0.169 0.000 1.955 208 L HA -0.276 4.064 4.340 0.000 0.000 0.213 208 L C 2.136 179.037 176.870 0.052 0.000 1.072 208 L CA 1.944 56.835 54.840 0.084 0.000 0.755 208 L CB -0.505 41.587 42.059 0.055 0.000 0.888 208 L HN 0.351 nan 8.230 nan 0.000 0.432 209 E N -0.520 119.701 120.200 0.035 0.000 2.187 209 E HA -0.325 4.026 4.350 0.000 0.000 0.199 209 E C 1.940 178.543 176.600 0.006 0.000 1.004 209 E CA 1.484 57.891 56.400 0.012 0.000 0.813 209 E CB -0.210 29.489 29.700 -0.001 0.000 0.736 209 E HN 0.694 nan 8.360 nan 0.000 0.468 210 Q N -0.773 119.033 119.800 0.009 0.000 2.424 210 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 210 Q C 1.115 177.129 176.000 0.023 0.000 0.933 210 Q CA 0.467 56.272 55.803 0.002 0.000 0.929 210 Q CB 0.726 29.452 28.738 -0.019 0.000 1.037 210 Q HN 0.435 nan 8.270 nan 0.000 0.511 211 G N 1.535 110.359 108.800 0.039 0.000 2.136 211 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 211 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 211 G C 0.529 175.461 174.900 0.052 0.000 0.989 211 G CA 0.100 45.221 45.100 0.036 0.000 0.682 211 G HN 0.282 nan 8.290 nan 0.000 0.522 212 R N -1.084 119.476 120.500 0.100 0.000 2.509 212 R HA 0.325 4.665 4.340 0.000 0.000 0.300 212 R C 0.370 176.737 176.300 0.111 0.000 0.985 212 R CA -0.336 55.844 56.100 0.133 0.000 1.092 212 R CB 0.592 31.034 30.300 0.236 0.000 1.237 212 R HN 0.356 nan 8.270 nan 0.000 0.546 213 L N 1.330 122.597 121.223 0.074 0.000 2.265 213 L HA 0.306 4.646 4.340 0.000 0.000 0.289 213 L C -0.594 176.243 176.870 -0.054 0.000 1.033 213 L CA 0.048 54.887 54.840 -0.002 0.000 0.814 213 L CB 1.720 43.806 42.059 0.044 0.000 1.203 213 L HN -0.139 nan 8.230 nan 0.000 0.423 214 S N 3.863 119.491 115.700 -0.120 0.000 2.499 214 S HA 0.561 5.031 4.470 0.000 0.000 0.279 214 S C -0.465 174.021 174.600 -0.189 0.000 1.219 214 S CA -0.553 57.562 58.200 -0.142 0.000 1.062 214 S CB 1.420 64.511 63.200 -0.181 0.000 0.978 214 S HN 0.426 nan 8.310 nan 0.000 0.489 215 V N 3.319 123.153 119.914 -0.133 0.000 2.326 215 V HA 0.572 4.692 4.120 0.000 0.000 0.281 215 V C 0.212 176.223 176.094 -0.138 0.000 1.015 215 V CA -0.672 61.553 62.300 -0.124 0.000 0.823 215 V CB 0.852 32.681 31.823 0.011 0.000 1.009 215 V HN 0.966 nan 8.190 nan 0.000 0.436 216 A N 6.094 128.738 122.820 -0.293 0.000 2.309 216 A HA 0.750 5.070 4.320 0.000 0.000 0.298 216 A C -0.456 177.083 177.584 -0.074 0.000 1.165 216 A CA -0.496 51.405 52.037 -0.226 0.000 0.821 216 A CB 0.674 19.453 19.000 -0.368 0.000 1.102 216 A HN 0.632 nan 8.150 nan 0.000 0.500 217 L N 2.469 123.673 121.223 -0.032 0.000 2.326 217 L HA 0.334 4.674 4.340 0.000 0.000 0.278 217 L C 0.206 177.152 176.870 0.127 0.000 1.092 217 L CA 0.202 55.054 54.840 0.021 0.000 0.810 217 L CB 1.128 43.140 42.059 -0.077 0.000 1.153 217 L HN 0.930 nan 8.230 nan 0.000 0.439 218 M N 3.568 123.299 119.600 0.220 0.000 2.055 218 M HA 0.426 4.906 4.480 0.000 0.000 0.346 218 M C 0.376 176.919 176.300 0.406 0.000 1.074 218 M CA -0.449 54.992 55.300 0.235 0.000 1.009 218 M CB 0.909 33.636 32.600 0.211 0.000 1.423 218 M HN 0.618 nan 8.290 nan 0.000 0.410 219 G N 3.444 112.500 108.800 0.428 0.000 2.636 219 G HA2 0.149 4.110 3.960 0.000 0.000 0.246 219 G HA3 0.149 4.110 3.960 0.000 0.000 0.246 219 G C 0.329 175.425 174.900 0.328 0.000 1.216 219 G CA -0.725 44.574 45.100 0.331 0.000 0.854 219 G HN 0.963 nan 8.290 nan 0.000 0.572 220 R N 0.514 121.087 120.500 0.120 0.000 2.249 220 R HA -0.044 4.296 4.340 0.000 0.000 0.230 220 R C 2.265 178.649 176.300 0.139 0.000 1.121 220 R CA 0.979 57.113 56.100 0.057 0.000 0.997 220 R CB -0.134 30.145 30.300 -0.035 0.000 0.867 220 R HN 0.477 nan 8.270 nan 0.000 0.465 221 G N -0.363 108.501 108.800 0.106 0.000 2.744 221 G HA2 -0.097 3.863 3.960 0.000 0.000 0.211 221 G HA3 -0.097 3.863 3.960 0.000 0.000 0.211 221 G C -0.199 174.670 174.900 -0.052 0.000 1.143 221 G CA -0.005 45.095 45.100 -0.001 0.000 0.788 221 G HN 0.173 nan 8.290 nan 0.000 0.534 222 Y N -0.209 120.244 120.300 0.255 0.000 2.419 222 Y HA 0.594 5.144 4.550 0.000 0.000 0.328 222 Y C 0.386 176.528 175.900 0.404 0.000 1.162 222 Y CA -0.847 57.421 58.100 0.280 0.000 1.174 222 Y CB 1.877 40.503 38.460 0.276 0.000 1.228 222 Y HN 0.073 nan 8.280 nan 0.000 0.473 223 A N 2.000 125.135 122.820 0.525 0.000 2.318 223 A HA 0.492 4.813 4.320 0.000 0.000 0.324 223 A C -2.033 175.670 177.584 0.197 0.000 1.170 223 A CA -0.492 51.753 52.037 0.346 0.000 0.810 223 A CB 0.257 19.368 19.000 0.185 0.000 1.198 223 A HN 0.765 nan 8.150 nan 0.000 0.484 224 W N 5.507 126.632 121.300 -0.291 0.000 2.413 224 W HA 0.569 5.229 4.660 0.000 0.000 0.308 224 W C -1.642 174.608 176.519 -0.449 0.000 0.997 224 W CA -1.270 55.742 57.345 -0.554 0.000 1.447 224 W CB 0.417 29.286 29.460 -0.986 0.000 1.263 224 W HN 0.551 nan 8.180 nan 0.000 0.416 225 L N 5.392 126.327 121.223 -0.479 0.000 2.380 225 L HA 0.149 4.489 4.340 0.000 0.000 0.273 225 L C 0.656 177.172 176.870 -0.590 0.000 1.138 225 L CA -0.274 54.261 54.840 -0.510 0.000 0.832 225 L CB 0.487 42.288 42.059 -0.430 0.000 1.124 225 L HN 0.284 nan 8.230 nan 0.000 0.454 226 D N 1.338 121.452 120.400 -0.476 0.000 2.312 226 D HA 0.113 4.753 4.640 0.000 0.000 0.252 226 D C 0.569 176.703 176.300 -0.277 0.000 1.150 226 D CA -0.179 53.573 54.000 -0.413 0.000 0.870 226 D CB 1.294 41.917 40.800 -0.295 0.000 1.153 226 D HN 0.608 nan 8.370 nan 0.000 0.457 227 T N 0.028 114.444 114.554 -0.231 0.000 3.228 227 T HA 0.311 4.661 4.350 0.000 0.000 0.278 227 T C 1.538 176.161 174.700 -0.127 0.000 1.014 227 T CA -0.123 61.885 62.100 -0.153 0.000 0.904 227 T CB 0.527 69.324 68.868 -0.118 0.000 1.110 227 T HN 0.281 nan 8.240 nan 0.000 0.541 228 G N 2.284 111.001 108.800 -0.138 0.000 2.422 228 G HA2 0.132 4.093 3.960 0.000 0.000 0.218 228 G HA3 0.132 4.093 3.960 0.000 0.000 0.218 228 G C 0.847 175.650 174.900 -0.161 0.000 1.140 228 G CA 1.032 46.053 45.100 -0.133 0.000 0.775 228 G HN 0.745 nan 8.290 nan 0.000 0.545 229 T N -4.316 110.147 114.554 -0.152 0.000 2.940 229 T HA 0.449 4.799 4.350 0.000 0.000 0.288 229 T C 0.806 175.410 174.700 -0.160 0.000 1.045 229 T CA -0.496 61.497 62.100 -0.179 0.000 1.018 229 T CB 1.704 70.511 68.868 -0.102 0.000 1.151 229 T HN 0.216 nan 8.240 nan 0.000 0.529 230 H N -0.258 118.796 119.070 -0.026 0.000 2.352 230 H HA -0.098 4.459 4.556 0.000 0.000 0.299 230 H C 2.407 177.722 175.328 -0.022 0.000 1.097 230 H CA 2.105 58.143 56.048 -0.017 0.000 1.311 230 H CB 0.073 29.831 29.762 -0.007 0.000 1.377 230 H HN 0.693 nan 8.280 nan 0.000 0.504 231 Q N 0.990 120.848 119.800 0.097 0.000 2.084 231 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 231 Q C 2.422 178.424 176.000 0.004 0.000 0.978 231 Q CA 2.008 57.837 55.803 0.044 0.000 0.844 231 Q CB -0.252 28.502 28.738 0.027 0.000 0.898 231 Q HN 0.427 nan 8.270 nan 0.000 0.426 232 S N -0.499 115.184 115.700 -0.027 0.000 2.402 232 S HA -0.103 4.367 4.470 0.000 0.000 0.229 232 S C 1.934 176.494 174.600 -0.067 0.000 1.021 232 S CA 0.980 59.141 58.200 -0.065 0.000 0.974 232 S CB -0.513 62.626 63.200 -0.102 0.000 0.800 232 S HN 0.475 nan 8.310 nan 0.000 0.484 233 L N 0.798 121.996 121.223 -0.041 0.000 2.017 233 L HA -0.041 4.299 4.340 0.000 0.000 0.208 233 L C 2.666 179.531 176.870 -0.007 0.000 1.073 233 L CA 1.584 56.408 54.840 -0.027 0.000 0.745 233 L CB -0.579 41.489 42.059 0.014 0.000 0.894 233 L HN 0.327 nan 8.230 nan 0.000 0.432 234 I N -0.442 120.138 120.570 0.016 0.000 2.264 234 I HA -0.290 3.880 4.170 0.000 0.000 0.248 234 I C 2.404 178.526 176.117 0.008 0.000 1.111 234 I CA 1.397 62.710 61.300 0.021 0.000 1.382 234 I CB -0.320 37.695 38.000 0.026 0.000 1.060 234 I HN 0.336 nan 8.210 nan 0.000 0.418 235 E N 0.862 121.058 120.200 -0.007 0.000 2.106 235 E HA -0.171 4.179 4.350 0.000 0.000 0.192 235 E C 2.360 178.958 176.600 -0.003 0.000 0.984 235 E CA 1.152 57.550 56.400 -0.003 0.000 0.806 235 E CB -0.137 29.549 29.700 -0.024 0.000 0.750 235 E HN 0.502 nan 8.360 nan 0.000 0.458 236 A N 0.903 123.689 122.820 -0.056 0.000 1.902 236 A HA -0.180 4.140 4.320 0.000 0.000 0.217 236 A C 2.331 179.906 177.584 -0.015 0.000 1.181 236 A CA 1.564 53.546 52.037 -0.090 0.000 0.623 236 A CB -0.430 18.470 19.000 -0.167 0.000 0.818 236 A HN 0.103 nan 8.150 nan 0.000 0.443 237 S N 0.528 116.228 115.700 0.001 0.000 2.356 237 S HA -0.164 4.306 4.470 0.000 0.000 0.223 237 S C 1.942 176.541 174.600 -0.002 0.000 1.032 237 S CA 1.382 59.611 58.200 0.048 0.000 1.005 237 S CB -0.464 62.789 63.200 0.087 0.000 0.867 237 S HN 0.664 nan 8.310 nan 0.000 0.449 238 N N 0.810 119.507 118.700 -0.006 0.000 2.104 238 N HA -0.062 4.679 4.740 0.000 0.000 0.190 238 N C 1.421 176.891 175.510 -0.066 0.000 1.024 238 N CA 0.960 53.978 53.050 -0.054 0.000 0.853 238 N CB -0.541 37.939 38.487 -0.012 0.000 1.008 238 N HN 0.399 nan 8.380 nan 0.000 0.424 239 F N 1.783 121.645 119.950 -0.148 0.000 2.075 239 F HA -0.106 4.422 4.527 0.000 0.000 0.297 239 F C 2.110 177.782 175.800 -0.213 0.000 1.113 239 F CA 1.072 58.975 58.000 -0.163 0.000 1.218 239 F CB -0.118 38.799 39.000 -0.138 0.000 0.984 239 F HN -0.107 nan 8.300 nan 0.000 0.472 240 I N 0.777 121.378 120.570 0.052 0.000 2.208 240 I HA -0.293 3.877 4.170 0.000 0.000 0.245 240 I C 2.753 178.717 176.117 -0.255 0.000 1.097 240 I CA 1.497 62.773 61.300 -0.039 0.000 1.363 240 I CB -2.173 35.907 38.000 0.134 0.000 1.051 240 I HN 0.254 nan 8.210 nan 0.000 0.413 241 A N 0.498 123.004 122.820 -0.523 0.000 1.908 241 A HA -0.222 4.098 4.320 0.000 0.000 0.218 241 A C 2.453 179.727 177.584 -0.516 0.000 1.181 241 A CA 2.564 53.981 52.037 -1.032 0.000 0.627 241 A CB -1.130 17.150 19.000 -1.200 0.000 0.818 241 A HN 0.415 nan 8.150 nan 0.000 0.445 242 T N 0.278 114.598 114.554 -0.389 0.000 2.746 242 T HA -0.100 4.251 4.350 0.000 0.000 0.267 242 T C 1.794 176.317 174.700 -0.295 0.000 1.039 242 T CA 1.518 63.433 62.100 -0.308 0.000 1.142 242 T CB -0.429 68.252 68.868 -0.312 0.000 0.866 242 T HN 0.437 nan 8.240 nan 0.000 0.444 243 I N 0.981 121.328 120.570 -0.372 0.000 2.099 243 I HA -0.186 3.985 4.170 0.000 0.000 0.239 243 I C 2.683 178.705 176.117 -0.159 0.000 1.066 243 I CA 1.530 62.649 61.300 -0.302 0.000 1.324 243 I CB -0.425 37.333 38.000 -0.405 0.000 1.037 243 I HN 0.314 nan 8.210 nan 0.000 0.401 244 E N 0.419 120.540 120.200 -0.132 0.000 2.110 244 E HA -0.220 4.130 4.350 0.000 0.000 0.193 244 E C 2.023 178.605 176.600 -0.029 0.000 0.988 244 E CA 0.978 57.355 56.400 -0.039 0.000 0.804 244 E CB -0.086 29.645 29.700 0.051 0.000 0.745 244 E HN 0.406 nan 8.360 nan 0.000 0.458 245 E N 0.407 120.564 120.200 -0.071 0.000 2.274 245 E HA -0.080 4.270 4.350 0.000 0.000 0.194 245 E C 1.882 178.461 176.600 -0.036 0.000 0.996 245 E CA 0.326 56.705 56.400 -0.035 0.000 0.840 245 E CB -0.035 29.631 29.700 -0.056 0.000 0.772 245 E HN 0.090 nan 8.360 nan 0.000 0.491 246 R N 0.719 121.182 120.500 -0.062 0.000 2.075 246 R HA -0.001 4.339 4.340 0.000 0.000 0.226 246 R C 1.885 178.175 176.300 -0.017 0.000 1.114 246 R CA 1.094 57.166 56.100 -0.047 0.000 0.972 246 R CB 0.094 30.350 30.300 -0.073 0.000 0.869 246 R HN 0.242 nan 8.270 nan 0.000 0.437 247 Q N -1.414 118.381 119.800 -0.008 0.000 2.269 247 Q HA 0.081 4.421 4.340 0.000 0.000 0.201 247 Q C 0.907 176.934 176.000 0.045 0.000 0.946 247 Q CA 0.752 56.568 55.803 0.022 0.000 0.877 247 Q CB 0.378 29.138 28.738 0.037 0.000 0.963 247 Q HN 0.605 nan 8.270 nan 0.000 0.472 248 G N 0.696 109.524 108.800 0.046 0.000 2.155 248 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 248 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 248 G C -0.106 174.881 174.900 0.145 0.000 0.983 248 G CA 0.285 45.434 45.100 0.082 0.000 0.676 248 G HN 0.204 nan 8.290 nan 0.000 0.528 249 L N -0.934 120.353 121.223 0.107 0.000 2.323 249 L HA 0.638 4.978 4.340 0.000 0.000 0.265 249 L C 0.442 177.292 176.870 -0.033 0.000 1.012 249 L CA -1.230 53.707 54.840 0.161 0.000 0.820 249 L CB 1.756 43.913 42.059 0.163 0.000 1.334 249 L HN -0.054 nan 8.230 nan 0.000 0.427 250 K N 0.539 120.845 120.400 -0.157 0.000 2.098 250 K HA 0.550 4.871 4.320 0.000 0.000 0.258 250 K C -1.119 175.493 176.600 0.020 0.000 0.973 250 K CA -0.750 55.423 56.287 -0.190 0.000 0.898 250 K CB 2.270 34.497 32.500 -0.456 0.000 1.057 250 K HN 0.186 nan 8.250 nan 0.000 0.447 251 V N 1.976 121.944 119.914 0.090 0.000 2.407 251 V HA 0.038 4.158 4.120 0.000 0.000 0.278 251 V C 0.064 176.239 176.094 0.134 0.000 1.037 251 V CA -0.255 62.162 62.300 0.195 0.000 0.900 251 V CB 1.079 33.085 31.823 0.305 0.000 0.983 251 V HN 0.977 nan 8.190 nan 0.000 0.459 252 S N 2.208 117.971 115.700 0.106 0.000 3.711 252 S HA -0.183 4.287 4.470 0.000 0.000 0.374 252 S C 0.162 174.699 174.600 -0.105 0.000 0.969 252 S CA 0.620 58.812 58.200 -0.014 0.000 1.198 252 S CB -1.015 62.148 63.200 -0.062 0.000 0.903 252 S HN 1.092 nan 8.310 nan 0.000 0.493 253 C N 2.298 121.565 119.300 -0.054 0.000 2.225 253 C HA 0.505 4.966 4.460 0.000 0.000 0.328 253 C C -0.475 174.399 174.990 -0.194 0.000 1.187 253 C CA -2.099 56.883 59.018 -0.060 0.000 1.665 253 C CB -0.069 27.644 27.740 -0.046 0.000 2.253 253 C HN 0.398 nan 8.230 nan 0.000 0.497 254 P HA -0.123 nan 4.420 nan 0.000 0.216 254 P C 1.181 178.075 177.300 -0.677 0.000 1.150 254 P CA 1.606 64.317 63.100 -0.650 0.000 0.837 254 P CB 0.226 31.202 31.700 -1.207 0.000 0.786 255 E N -0.292 119.470 120.200 -0.729 0.000 2.077 255 E HA -0.209 4.141 4.350 0.000 0.000 0.193 255 E C 2.084 178.596 176.600 -0.147 0.000 0.989 255 E CA 1.179 57.315 56.400 -0.441 0.000 0.800 255 E CB -0.651 28.934 29.700 -0.192 0.000 0.746 255 E HN 0.429 nan 8.360 nan 0.000 0.452 256 E N 0.421 120.570 120.200 -0.084 0.000 2.051 256 E HA -0.182 4.168 4.350 0.000 0.000 0.192 256 E C 1.992 178.580 176.600 -0.020 0.000 0.991 256 E CA 1.021 57.439 56.400 0.029 0.000 0.799 256 E CB -0.077 29.676 29.700 0.088 0.000 0.748 256 E HN 0.243 nan 8.360 nan 0.000 0.449 257 I N 0.922 121.430 120.570 -0.104 0.000 2.252 257 I HA -0.236 3.935 4.170 0.000 0.000 0.245 257 I C 2.574 178.514 176.117 -0.294 0.000 1.102 257 I CA 0.947 62.148 61.300 -0.164 0.000 1.385 257 I CB -0.299 37.617 38.000 -0.140 0.000 1.064 257 I HN 0.196 nan 8.210 nan 0.000 0.414 258 A N 0.719 123.399 122.820 -0.233 0.000 1.902 258 A HA -0.268 4.052 4.320 0.000 0.000 0.217 258 A C 2.226 179.726 177.584 -0.140 0.000 1.181 258 A CA 1.556 53.439 52.037 -0.257 0.000 0.623 258 A CB -0.929 18.151 19.000 0.133 0.000 0.818 258 A HN 0.452 nan 8.150 nan 0.000 0.443 259 F N 0.763 120.613 119.950 -0.167 0.000 2.102 259 F HA -0.108 4.419 4.527 0.000 0.000 0.298 259 F C 2.318 178.030 175.800 -0.145 0.000 1.105 259 F CA 1.731 59.664 58.000 -0.110 0.000 1.239 259 F CB -0.419 38.530 39.000 -0.086 0.000 0.991 259 F HN 0.121 nan 8.300 nan 0.000 0.474 260 R N 0.125 120.452 120.500 -0.288 0.000 2.148 260 R HA -0.063 4.277 4.340 0.000 0.000 0.227 260 R C 1.921 178.013 176.300 -0.346 0.000 1.103 260 R CA 1.098 56.954 56.100 -0.407 0.000 0.983 260 R CB -0.235 29.914 30.300 -0.251 0.000 0.874 260 R HN 0.290 nan 8.270 nan 0.000 0.451 261 K N -0.507 119.654 120.400 -0.399 0.000 2.444 261 K HA 0.066 4.386 4.320 0.000 0.000 0.193 261 K C 0.763 177.211 176.600 -0.253 0.000 1.024 261 K CA 0.561 56.598 56.287 -0.416 0.000 1.077 261 K CB 0.751 32.775 32.500 -0.793 0.000 0.833 261 K HN 0.347 nan 8.250 nan 0.000 0.517 262 G N 1.141 109.832 108.800 -0.181 0.000 2.143 262 G HA2 -0.245 3.716 3.960 0.000 0.000 0.249 262 G HA3 -0.245 3.716 3.960 0.000 0.000 0.249 262 G C 0.570 175.622 174.900 0.252 0.000 0.981 262 G CA 0.014 45.129 45.100 0.026 0.000 0.665 262 G HN 0.201 nan 8.290 nan 0.000 0.528 263 F N 0.516 120.509 119.950 0.072 0.000 2.186 263 F HA 0.261 4.788 4.527 0.000 0.000 0.299 263 F C 1.994 177.864 175.800 0.117 0.000 1.090 263 F CA 0.760 58.814 58.000 0.091 0.000 1.307 263 F CB -0.491 38.573 39.000 0.106 0.000 1.019 263 F HN 0.563 nan 8.300 nan 0.000 0.489 264 I N -2.264 118.509 120.570 0.338 0.000 3.145 264 I HA 0.560 4.730 4.170 0.000 0.000 0.313 264 I C -1.007 175.279 176.117 0.282 0.000 1.122 264 I CA -1.257 60.204 61.300 0.268 0.000 0.987 264 I CB 2.307 40.461 38.000 0.256 0.000 1.236 264 I HN -0.125 nan 8.210 nan 0.000 0.453 265 D N 1.417 121.950 120.400 0.222 0.000 2.506 265 D HA 0.275 4.916 4.640 0.000 0.000 0.254 265 D C 0.586 176.963 176.300 0.128 0.000 1.089 265 D CA -0.822 53.325 54.000 0.245 0.000 1.050 265 D CB 1.569 42.465 40.800 0.161 0.000 1.221 265 D HN 0.293 nan 8.370 nan 0.000 0.589 266 V N -0.001 119.994 119.914 0.135 0.000 2.407 266 V HA -0.241 3.879 4.120 0.000 0.000 0.248 266 V C 1.829 177.849 176.094 -0.124 0.000 1.055 266 V CA 2.257 64.474 62.300 -0.138 0.000 1.049 266 V CB -0.714 31.121 31.823 0.020 0.000 0.662 266 V HN 0.542 nan 8.190 nan 0.000 0.455 267 E N -0.417 119.772 120.200 -0.017 0.000 2.077 267 E HA -0.286 4.064 4.350 0.000 0.000 0.193 267 E C 2.136 178.738 176.600 0.003 0.000 0.989 267 E CA 1.506 57.905 56.400 -0.001 0.000 0.800 267 E CB -0.327 29.389 29.700 0.026 0.000 0.746 267 E HN 0.598 nan 8.360 nan 0.000 0.452 268 Q N 0.748 120.558 119.800 0.016 0.000 2.084 268 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 268 Q C 2.048 178.057 176.000 0.015 0.000 0.978 268 Q CA 1.354 57.182 55.803 0.042 0.000 0.844 268 Q CB -0.259 28.530 28.738 0.086 0.000 0.898 268 Q HN 0.217 nan 8.270 nan 0.000 0.426 269 V N 0.933 120.793 119.914 -0.090 0.000 2.295 269 V HA -0.277 3.843 4.120 0.000 0.000 0.246 269 V C 2.403 178.469 176.094 -0.047 0.000 1.049 269 V CA 2.287 64.501 62.300 -0.144 0.000 1.024 269 V CB -0.609 30.929 31.823 -0.475 0.000 0.648 269 V HN 0.368 nan 8.190 nan 0.000 0.447 270 R N 0.490 120.964 120.500 -0.043 0.000 2.081 270 R HA -0.172 4.168 4.340 0.000 0.000 0.235 270 R C 2.610 178.962 176.300 0.087 0.000 1.131 270 R CA 1.932 58.077 56.100 0.075 0.000 0.960 270 R CB -0.563 29.781 30.300 0.074 0.000 0.856 270 R HN 0.614 nan 8.270 nan 0.000 0.436 271 K N 1.382 121.816 120.400 0.057 0.000 2.097 271 K HA -0.079 4.241 4.320 0.000 0.000 0.206 271 K C 2.074 178.719 176.600 0.075 0.000 1.049 271 K CA 1.394 57.717 56.287 0.060 0.000 0.933 271 K CB -0.916 31.616 32.500 0.053 0.000 0.717 271 K HN 0.155 nan 8.250 nan 0.000 0.442 272 L N -0.263 121.017 121.223 0.095 0.000 2.056 272 L HA -0.068 4.272 4.340 0.000 0.000 0.207 272 L C 3.111 180.061 176.870 0.134 0.000 1.078 272 L CA 1.205 56.127 54.840 0.136 0.000 0.749 272 L CB -0.383 41.793 42.059 0.196 0.000 0.901 272 L HN 0.453 nan 8.230 nan 0.000 0.433 273 A N -0.454 122.441 122.820 0.125 0.000 1.930 273 A HA -0.071 4.250 4.320 0.000 0.000 0.215 273 A C 2.339 179.960 177.584 0.061 0.000 1.176 273 A CA 1.046 53.162 52.037 0.132 0.000 0.632 273 A CB -0.653 18.461 19.000 0.190 0.000 0.819 273 A HN 0.135 nan 8.150 nan 0.000 0.445 274 V N 0.830 120.760 119.914 0.027 0.000 2.231 274 V HA -0.218 3.902 4.120 0.000 0.000 0.250 274 V C -0.095 175.985 176.094 -0.023 0.000 1.058 274 V CA 2.713 64.987 62.300 -0.045 0.000 1.022 274 V CB -1.717 30.088 31.823 -0.029 0.000 0.640 274 V HN 0.379 nan 8.190 nan 0.000 0.445 275 P HA -0.118 nan 4.420 nan 0.000 0.220 275 P C 1.183 178.497 177.300 0.022 0.000 1.144 275 P CA 1.392 64.501 63.100 0.016 0.000 0.800 275 P CB -0.078 31.641 31.700 0.031 0.000 0.772 276 L N -2.534 118.714 121.223 0.041 0.000 2.857 276 L HA 0.195 4.535 4.340 0.000 0.000 0.249 276 L C 1.670 178.569 176.870 0.048 0.000 1.172 276 L CA -0.246 54.631 54.840 0.062 0.000 0.980 276 L CB -0.218 41.914 42.059 0.122 0.000 1.299 276 L HN -0.149 nan 8.230 nan 0.000 0.535 277 I N 0.584 121.152 120.570 -0.004 0.000 2.567 277 I HA -0.191 3.980 4.170 0.000 0.000 0.257 277 I C 2.041 178.148 176.117 -0.016 0.000 1.184 277 I CA 1.478 62.752 61.300 -0.045 0.000 1.451 277 I CB -0.072 37.840 38.000 -0.147 0.000 1.089 277 I HN 0.082 nan 8.210 nan 0.000 0.441 278 K N 1.095 121.494 120.400 -0.002 0.000 2.444 278 K HA 0.101 4.421 4.320 0.000 0.000 0.193 278 K C 0.073 176.688 176.600 0.025 0.000 1.024 278 K CA 0.116 56.406 56.287 0.006 0.000 1.077 278 K CB -0.934 31.566 32.500 -0.001 0.000 0.833 278 K HN 0.588 nan 8.250 nan 0.000 0.517 279 N N -1.387 117.341 118.700 0.047 0.000 2.362 279 N HA 0.142 4.882 4.740 0.000 0.000 0.299 279 N C 0.368 175.939 175.510 0.101 0.000 1.170 279 N CA -0.657 52.431 53.050 0.064 0.000 0.825 279 N CB 0.623 39.146 38.487 0.060 0.000 1.299 279 N HN -0.307 nan 8.380 nan 0.000 0.502 280 N N -0.287 118.471 118.700 0.097 0.000 2.205 280 N HA -0.207 4.533 4.740 0.000 0.000 0.186 280 N C 0.717 176.327 175.510 0.167 0.000 1.015 280 N CA 1.108 54.224 53.050 0.109 0.000 0.862 280 N CB -0.196 38.335 38.487 0.073 0.000 0.986 280 N HN 0.589 nan 8.380 nan 0.000 0.429 281 Y N 1.241 121.573 120.300 0.053 0.000 2.181 281 Y HA -0.133 4.417 4.550 0.000 0.000 0.288 281 Y C 2.461 178.449 175.900 0.145 0.000 1.146 281 Y CA 1.796 59.947 58.100 0.086 0.000 1.164 281 Y CB -0.503 37.990 38.460 0.056 0.000 0.982 281 Y HN -0.013 nan 8.280 nan 0.000 0.515 282 G N -0.996 108.002 108.800 0.329 0.000 2.443 282 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 282 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 282 G C 1.385 176.390 174.900 0.175 0.000 1.131 282 G CA 0.674 45.919 45.100 0.241 0.000 0.775 282 G HN 0.437 nan 8.290 nan 0.000 0.547 283 Q N -1.174 118.720 119.800 0.156 0.000 2.172 283 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 283 Q C 2.108 178.201 176.000 0.155 0.000 0.964 283 Q CA 0.860 56.753 55.803 0.149 0.000 0.855 283 Q CB -0.229 28.579 28.738 0.118 0.000 0.918 283 Q HN 0.609 nan 8.270 nan 0.000 0.444 284 Y N 1.069 121.375 120.300 0.010 0.000 2.145 284 Y HA -0.226 4.325 4.550 0.000 0.000 0.286 284 Y C 1.694 177.565 175.900 -0.048 0.000 1.145 284 Y CA 1.376 59.446 58.100 -0.049 0.000 1.148 284 Y CB -0.126 38.239 38.460 -0.158 0.000 0.981 284 Y HN 0.026 nan 8.280 nan 0.000 0.507 285 L N -1.342 119.887 121.223 0.011 0.000 2.042 285 L HA -0.272 4.069 4.340 0.000 0.000 0.210 285 L C 2.263 179.089 176.870 -0.072 0.000 1.076 285 L CA 1.907 56.718 54.840 -0.050 0.000 0.749 285 L CB -0.841 41.270 42.059 0.086 0.000 0.893 285 L HN 0.299 nan 8.230 nan 0.000 0.432 286 Y N 0.863 121.103 120.300 -0.101 0.000 2.220 286 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 286 Y C 2.562 178.391 175.900 -0.118 0.000 1.129 286 Y CA 1.287 59.331 58.100 -0.093 0.000 1.161 286 Y CB -0.072 38.364 38.460 -0.040 0.000 0.997 286 Y HN -0.027 nan 8.280 nan 0.000 0.522 287 K N 0.285 120.643 120.400 -0.069 0.000 2.103 287 K HA -0.269 4.051 4.320 0.000 0.000 0.207 287 K C 2.086 178.536 176.600 -0.250 0.000 1.048 287 K CA 1.847 58.035 56.287 -0.165 0.000 0.930 287 K CB -0.256 32.178 32.500 -0.111 0.000 0.716 287 K HN 0.634 nan 8.250 nan 0.000 0.444 288 Q N 0.425 120.039 119.800 -0.309 0.000 2.291 288 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 288 Q C 1.619 177.541 176.000 -0.130 0.000 0.976 288 Q CA 1.845 57.510 55.803 -0.231 0.000 0.875 288 Q CB -0.532 28.068 28.738 -0.229 0.000 0.927 288 Q HN 0.289 nan 8.270 nan 0.000 0.450 289 T N -2.333 112.051 114.554 -0.284 0.000 3.043 289 T HA 0.082 4.433 4.350 0.000 0.000 0.263 289 T C 1.572 176.154 174.700 -0.196 0.000 1.094 289 T CA 0.270 62.210 62.100 -0.267 0.000 1.127 289 T CB 0.209 68.838 68.868 -0.400 0.000 0.905 289 T HN 0.006 nan 8.240 nan 0.000 0.490 290 K N 2.105 122.354 120.400 -0.251 0.000 1.991 290 K HA 0.334 4.654 4.320 0.000 0.000 0.208 290 K C 1.236 177.780 176.600 -0.093 0.000 1.038 290 K CA 1.595 57.772 56.287 -0.185 0.000 0.943 290 K CB -0.822 31.554 32.500 -0.206 0.000 0.736 290 K HN 0.732 nan 8.250 nan 0.000 0.440 291 D N 0.000 120.352 120.400 -0.080 0.000 6.856 291 D HA 0.000 4.640 4.640 0.000 0.000 0.175 291 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 291 D CB 0.000 nan 40.800 nan 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683