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 2czc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVKVGVNGY GTIGKRVAYA VTKQDDMELI GITKTKPDFE AYRAKELGIP DATA SEQUENCE VYAASEEFIP RFEKEGFEVA GTLNDLLEKV DIIVDATPGG IGAKNKPLYE DATA SEQUENCE KAGVKAIFQG GEKADVAEVS FVAQANYEAA LGKNYVRVVS CNTTGLVRTL DATA SEQUENCE SAIREYADYV YAVMIRRAAD PNDTKRGPIN AIKPTVEVPS HHGPDVQTVI DATA SEQUENCE PINIETMAFV VPTTLMHVHS VMVELKKPLT KDDVIDIFEN TTRVLLFEKE DATA SEQUENCE KGFDSTAQII EFARDLHREW NNLYEIAVWK ESINIKGNRL FYIQAVHQES DATA SEQUENCE DVIPENIDAI RAMFELADKW DSIKKTNKSL GILK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.249 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 K N 1.277 121.621 120.400 -0.093 0.000 2.185 2 K HA 0.565 4.908 4.320 0.038 0.000 0.271 2 K C -0.331 176.156 176.600 -0.188 0.000 1.013 2 K CA -0.482 55.731 56.287 -0.123 0.000 0.943 2 K CB 1.664 34.105 32.500 -0.098 0.000 0.998 2 K HN 0.486 nan 8.250 nan 0.000 0.468 3 V N 3.297 123.046 119.914 -0.275 0.000 2.637 3 V HA 0.091 4.234 4.120 0.038 0.000 0.296 3 V C -0.616 175.296 176.094 -0.303 0.000 1.046 3 V CA -0.260 61.770 62.300 -0.450 0.000 1.066 3 V CB 0.467 31.837 31.823 -0.754 0.000 0.968 3 V HN 0.499 nan 8.190 nan 0.000 0.483 4 K N 6.347 126.588 120.400 -0.266 0.000 2.285 4 K HA 0.454 4.797 4.320 0.038 0.000 0.286 4 K C -0.693 175.814 176.600 -0.155 0.000 1.072 4 K CA -0.160 56.027 56.287 -0.166 0.000 0.913 4 K CB 1.253 33.680 32.500 -0.122 0.000 1.067 4 K HN 0.557 nan 8.250 nan 0.000 0.479 5 V N 1.316 121.153 119.914 -0.127 0.000 2.581 5 V HA 0.687 4.830 4.120 0.038 0.000 0.303 5 V C 0.619 176.653 176.094 -0.099 0.000 1.041 5 V CA -0.953 61.281 62.300 -0.111 0.000 0.907 5 V CB 2.031 33.795 31.823 -0.097 0.000 0.994 5 V HN 0.850 nan 8.190 nan 0.000 0.442 6 G N 1.961 110.690 108.800 -0.119 0.000 2.524 6 G HA2 0.647 4.630 3.960 0.038 0.000 0.310 6 G HA3 0.647 4.630 3.960 0.038 0.000 0.310 6 G C -1.586 173.250 174.900 -0.107 0.000 1.279 6 G CA -0.551 44.474 45.100 -0.126 0.000 0.974 6 G HN 0.538 nan 8.290 nan 0.000 0.484 7 V N 1.923 121.803 119.914 -0.057 0.000 2.407 7 V HA 0.331 4.474 4.120 0.038 0.000 0.291 7 V C -0.543 175.552 176.094 0.002 0.000 1.018 7 V CA -1.118 61.171 62.300 -0.019 0.000 0.842 7 V CB 1.519 33.382 31.823 0.066 0.000 0.996 7 V HN 0.703 nan 8.190 nan 0.000 0.426 8 N N 3.643 122.336 118.700 -0.012 0.000 2.439 8 N HA 0.583 5.346 4.740 0.038 0.000 0.249 8 N C 0.147 175.691 175.510 0.056 0.000 1.003 8 N CA 0.912 53.985 53.050 0.038 0.000 0.942 8 N CB 1.262 39.801 38.487 0.086 0.000 1.115 8 N HN 1.097 nan 8.380 nan 0.000 0.505 9 G N 3.444 112.286 108.800 0.069 0.000 2.858 9 G HA2 -0.214 3.769 3.960 0.038 0.000 0.272 9 G HA3 -0.214 3.769 3.960 0.038 0.000 0.272 9 G C -0.752 174.202 174.900 0.090 0.000 1.003 9 G CA -0.663 44.471 45.100 0.056 0.000 1.241 9 G HN 0.672 nan 8.290 nan 0.000 0.569 10 Y N 2.388 122.663 120.300 -0.042 0.000 2.930 10 Y HA 0.446 5.019 4.550 0.039 0.000 0.386 10 Y C 1.324 177.177 175.900 -0.078 0.000 1.185 10 Y CA 0.387 58.461 58.100 -0.044 0.000 1.922 10 Y CB -0.276 38.172 38.460 -0.020 0.000 2.006 10 Y HN 0.648 nan 8.280 nan 0.000 0.431 11 G N -0.172 108.543 108.800 -0.141 0.000 2.695 11 G HA2 0.024 4.007 3.960 0.038 0.000 0.213 11 G HA3 0.024 4.007 3.960 0.038 0.000 0.213 11 G C 1.090 175.814 174.900 -0.292 0.000 1.406 11 G CA 0.217 45.204 45.100 -0.188 0.000 1.049 11 G HN 0.330 nan 8.290 nan 0.000 0.573 12 T N -1.311 113.103 114.554 -0.234 0.000 2.746 12 T HA -0.126 4.247 4.350 0.038 0.000 0.267 12 T C 2.081 176.592 174.700 -0.315 0.000 1.039 12 T CA 1.565 63.491 62.100 -0.290 0.000 1.142 12 T CB -0.179 68.567 68.868 -0.204 0.000 0.866 12 T HN 0.105 nan 8.240 nan 0.000 0.444 13 I N 1.700 122.145 120.570 -0.209 0.000 2.400 13 I HA 0.192 4.385 4.170 0.038 0.000 0.248 13 I C 3.057 179.074 176.117 -0.167 0.000 1.109 13 I CA 1.097 62.300 61.300 -0.161 0.000 1.425 13 I CB -1.906 36.045 38.000 -0.081 0.000 1.094 13 I HN 0.470 nan 8.210 nan 0.000 0.425 14 G N 2.521 111.225 108.800 -0.159 0.000 2.446 14 G HA2 -0.296 3.687 3.960 0.038 0.000 0.217 14 G HA3 -0.296 3.687 3.960 0.038 0.000 0.217 14 G C 1.636 176.422 174.900 -0.190 0.000 1.168 14 G CA 1.210 46.241 45.100 -0.114 0.000 0.771 14 G HN 0.545 nan 8.290 nan 0.000 0.551 15 K N 0.158 120.237 120.400 -0.534 0.000 2.211 15 K HA 0.030 4.373 4.320 0.038 0.000 0.203 15 K C 2.393 178.801 176.600 -0.321 0.000 1.050 15 K CA 0.899 56.724 56.287 -0.770 0.000 0.945 15 K CB -0.210 31.503 32.500 -1.311 0.000 0.732 15 K HN 0.216 nan 8.250 nan 0.000 0.451 16 R N 0.823 121.078 120.500 -0.408 0.000 2.119 16 R HA 0.020 4.383 4.340 0.038 0.000 0.222 16 R C 2.284 178.648 176.300 0.108 0.000 1.088 16 R CA 0.876 56.847 56.100 -0.215 0.000 0.984 16 R CB -0.193 29.937 30.300 -0.283 0.000 0.884 16 R HN 0.012 nan 8.270 nan 0.000 0.447 17 V N 0.986 120.919 119.914 0.032 0.000 2.379 17 V HA -0.185 3.958 4.120 0.038 0.000 0.245 17 V C 2.420 178.576 176.094 0.103 0.000 1.044 17 V CA 1.881 64.219 62.300 0.064 0.000 1.036 17 V CB -0.559 31.273 31.823 0.015 0.000 0.664 17 V HN 0.364 nan 8.190 nan 0.000 0.453 18 A N -0.518 122.388 122.820 0.144 0.000 1.908 18 A HA -0.310 4.033 4.320 0.038 0.000 0.218 18 A C 2.175 179.894 177.584 0.225 0.000 1.181 18 A CA 2.357 54.514 52.037 0.201 0.000 0.627 18 A CB -0.844 18.379 19.000 0.372 0.000 0.818 18 A HN 0.684 nan 8.150 nan 0.000 0.445 19 Y N 0.624 121.056 120.300 0.220 0.000 2.145 19 Y HA -0.079 4.493 4.550 0.038 0.000 0.286 19 Y C 2.603 178.605 175.900 0.170 0.000 1.145 19 Y CA 1.326 59.581 58.100 0.258 0.000 1.148 19 Y CB -0.650 38.083 38.460 0.455 0.000 0.981 19 Y HN 0.301 nan 8.280 nan 0.000 0.507 20 A N -0.225 122.627 122.820 0.053 0.000 1.908 20 A HA -0.177 4.166 4.320 0.038 0.000 0.218 20 A C 2.336 179.838 177.584 -0.137 0.000 1.181 20 A CA 2.200 54.180 52.037 -0.094 0.000 0.627 20 A CB -1.401 17.614 19.000 0.024 0.000 0.818 20 A HN 0.371 nan 8.150 nan 0.000 0.445 21 V N 0.785 120.661 119.914 -0.063 0.000 2.392 21 V HA -0.257 3.886 4.120 0.038 0.000 0.249 21 V C 2.960 178.999 176.094 -0.092 0.000 1.059 21 V CA 2.431 64.692 62.300 -0.064 0.000 1.051 21 V CB -1.521 30.283 31.823 -0.032 0.000 0.658 21 V HN 0.862 nan 8.190 nan 0.000 0.455 22 T N -2.209 112.280 114.554 -0.108 0.000 2.929 22 T HA -0.156 4.217 4.350 0.038 0.000 0.271 22 T C 1.570 176.176 174.700 -0.158 0.000 1.085 22 T CA 0.850 62.885 62.100 -0.108 0.000 1.125 22 T CB -0.241 68.584 68.868 -0.071 0.000 0.874 22 T HN 0.332 nan 8.240 nan 0.000 0.494 23 K N 0.967 121.221 120.400 -0.243 0.000 2.444 23 K HA 0.203 4.546 4.320 0.038 0.000 0.193 23 K C 0.455 176.986 176.600 -0.115 0.000 1.024 23 K CA 0.232 56.396 56.287 -0.205 0.000 1.077 23 K CB 0.137 32.465 32.500 -0.287 0.000 0.833 23 K HN 0.502 nan 8.250 nan 0.000 0.517 24 Q N 1.306 121.046 119.800 -0.099 0.000 2.257 24 Q HA 0.045 4.408 4.340 0.038 0.000 0.255 24 Q C 0.424 176.390 176.000 -0.058 0.000 0.920 24 Q CA -0.088 55.675 55.803 -0.068 0.000 0.927 24 Q CB 1.363 30.063 28.738 -0.063 0.000 1.229 24 Q HN 0.149 nan 8.270 nan 0.000 0.433 25 D N 0.388 120.762 120.400 -0.044 0.000 2.349 25 D HA -0.118 4.545 4.640 0.038 0.000 0.224 25 D C 0.216 176.490 176.300 -0.043 0.000 1.029 25 D CA 0.408 54.385 54.000 -0.039 0.000 0.879 25 D CB 0.166 40.950 40.800 -0.027 0.000 0.906 25 D HN 0.464 nan 8.370 nan 0.000 0.528 26 D N -0.509 119.861 120.400 -0.050 0.000 2.462 26 D HA 0.157 4.820 4.640 0.038 0.000 0.221 26 D C 0.247 176.491 176.300 -0.093 0.000 1.173 26 D CA -0.310 53.653 54.000 -0.062 0.000 0.831 26 D CB -0.103 40.669 40.800 -0.047 0.000 1.001 26 D HN 0.196 nan 8.370 nan 0.000 0.499 27 M N -0.020 119.526 119.600 -0.090 0.000 2.531 27 M HA 0.378 4.881 4.480 0.038 0.000 0.286 27 M C -1.267 174.979 176.300 -0.090 0.000 1.232 27 M CA -0.716 54.517 55.300 -0.111 0.000 0.877 27 M CB 3.681 36.219 32.600 -0.104 0.000 1.726 27 M HN -0.131 nan 8.290 nan 0.000 0.463 28 E N 1.978 122.121 120.200 -0.095 0.000 2.256 28 E HA 0.429 4.802 4.350 0.038 0.000 0.268 28 E C -1.815 174.748 176.600 -0.061 0.000 0.877 28 E CA -0.622 55.737 56.400 -0.069 0.000 0.757 28 E CB 2.155 31.816 29.700 -0.065 0.000 1.183 28 E HN 0.730 nan 8.360 nan 0.000 0.418 29 L N 7.190 128.392 121.223 -0.036 0.000 2.363 29 L HA 0.141 4.504 4.340 0.038 0.000 0.286 29 L C 0.764 177.628 176.870 -0.010 0.000 1.106 29 L CA -0.374 54.455 54.840 -0.019 0.000 0.859 29 L CB 0.386 42.453 42.059 0.013 0.000 1.223 29 L HN 0.850 nan 8.230 nan 0.000 0.446 30 I N 3.433 123.987 120.570 -0.026 0.000 2.439 30 I HA 0.080 4.273 4.170 0.038 0.000 0.251 30 I C 1.164 177.307 176.117 0.043 0.000 1.139 30 I CA 0.884 62.178 61.300 -0.010 0.000 1.438 30 I CB -0.948 37.019 38.000 -0.054 0.000 1.085 30 I HN 0.670 nan 8.210 nan 0.000 0.427 31 G N 1.122 109.933 108.800 0.018 0.000 2.325 31 G HA2 0.414 4.397 3.960 0.038 0.000 0.297 31 G HA3 0.414 4.397 3.960 0.038 0.000 0.297 31 G C -1.358 173.556 174.900 0.023 0.000 1.448 31 G CA -0.382 44.773 45.100 0.093 0.000 0.838 31 G HN 0.015 nan 8.290 nan 0.000 0.579 32 I N -1.357 119.244 120.570 0.051 0.000 3.042 32 I HA 0.940 5.133 4.170 0.038 0.000 0.310 32 I C -0.115 176.025 176.117 0.038 0.000 1.117 32 I CA -0.757 60.544 61.300 0.003 0.000 1.003 32 I CB 1.605 39.551 38.000 -0.089 0.000 1.228 32 I HN 0.976 nan 8.210 nan 0.000 0.443 33 T N 1.293 115.871 114.554 0.041 0.000 2.918 33 T HA 0.704 5.077 4.350 0.038 0.000 0.286 33 T C -0.375 174.353 174.700 0.047 0.000 1.026 33 T CA -0.760 61.373 62.100 0.055 0.000 1.031 33 T CB 2.255 71.162 68.868 0.064 0.000 1.046 33 T HN 0.711 nan 8.240 nan 0.000 0.479 34 K N 0.890 121.318 120.400 0.047 0.000 2.477 34 K HA 0.455 4.798 4.320 0.038 0.000 0.255 34 K C 0.784 177.420 176.600 0.060 0.000 0.952 34 K CA -0.630 55.694 56.287 0.060 0.000 0.826 34 K CB 2.023 34.579 32.500 0.093 0.000 1.331 34 K HN 0.900 nan 8.250 nan 0.000 0.437 35 T N -2.168 112.281 114.554 -0.175 0.000 3.060 35 T HA 0.135 4.508 4.350 0.038 0.000 0.249 35 T C 0.264 174.755 174.700 -0.347 0.000 1.079 35 T CA 0.288 62.064 62.100 -0.539 0.000 1.013 35 T CB -0.075 68.203 68.868 -0.984 0.000 0.975 35 T HN 0.611 nan 8.240 nan 0.000 0.518 36 K N 0.271 120.456 120.400 -0.358 0.000 2.568 36 K HA 0.431 4.774 4.320 0.038 0.000 0.273 36 K C -3.388 172.731 176.600 -0.802 0.000 0.951 36 K CA -2.034 53.847 56.287 -0.676 0.000 0.854 36 K CB 1.330 33.616 32.500 -0.357 0.000 1.424 36 K HN -0.289 nan 8.250 nan 0.000 0.427 37 P HA 0.053 nan 4.420 nan 0.000 0.220 37 P C -1.196 175.970 177.300 -0.224 0.000 1.806 37 P CA 0.064 62.673 63.100 -0.818 0.000 0.976 37 P CB -0.111 31.080 31.700 -0.849 0.000 1.952 38 D N 0.483 120.801 120.400 -0.137 0.000 2.511 38 D HA -0.000 4.663 4.640 0.038 0.000 0.276 38 D C 1.364 177.811 176.300 0.246 0.000 1.220 38 D CA -0.886 53.151 54.000 0.062 0.000 1.077 38 D CB -0.270 40.504 40.800 -0.044 0.000 1.126 38 D HN 0.158 nan 8.370 nan 0.000 0.583 39 F N -0.847 119.214 119.950 0.184 0.000 2.250 39 F HA -0.024 4.525 4.527 0.038 0.000 0.301 39 F C 1.647 177.606 175.800 0.264 0.000 1.077 39 F CA 1.069 59.195 58.000 0.211 0.000 1.348 39 F CB -0.643 38.416 39.000 0.098 0.000 1.040 39 F HN 0.216 nan 8.300 nan 0.000 0.509 40 E N 1.287 121.239 120.200 -0.414 0.000 2.107 40 E HA -0.104 4.269 4.350 0.038 0.000 0.191 40 E C 2.520 179.211 176.600 0.152 0.000 0.982 40 E CA 0.957 57.276 56.400 -0.135 0.000 0.809 40 E CB -0.392 29.131 29.700 -0.295 0.000 0.756 40 E HN 0.565 nan 8.360 nan 0.000 0.459 41 A N 0.989 123.846 122.820 0.062 0.000 1.877 41 A HA -0.187 4.156 4.320 0.038 0.000 0.216 41 A C 1.910 179.614 177.584 0.200 0.000 1.186 41 A CA 1.200 53.243 52.037 0.011 0.000 0.620 41 A CB -0.887 17.944 19.000 -0.283 0.000 0.822 41 A HN 0.234 nan 8.150 nan 0.000 0.443 42 Y N -0.486 119.982 120.300 0.280 0.000 2.274 42 Y HA -0.203 4.370 4.550 0.038 0.000 0.290 42 Y C 2.611 178.663 175.900 0.254 0.000 1.145 42 Y CA 1.866 60.189 58.100 0.372 0.000 1.203 42 Y CB -0.180 38.471 38.460 0.319 0.000 0.984 42 Y HN 0.328 nan 8.280 nan 0.000 0.533 43 R N 0.774 121.511 120.500 0.395 0.000 2.075 43 R HA -0.086 4.277 4.340 0.038 0.000 0.232 43 R C 2.245 178.700 176.300 0.258 0.000 1.126 43 R CA 1.474 57.768 56.100 0.323 0.000 0.963 43 R CB -0.944 29.574 30.300 0.363 0.000 0.858 43 R HN 0.216 nan 8.270 nan 0.000 0.435 44 A N 0.971 123.915 122.820 0.206 0.000 1.883 44 A HA -0.230 4.113 4.320 0.038 0.000 0.217 44 A C 2.172 179.792 177.584 0.060 0.000 1.186 44 A CA 1.956 54.018 52.037 0.041 0.000 0.624 44 A CB -0.672 18.127 19.000 -0.334 0.000 0.822 44 A HN 0.448 nan 8.150 nan 0.000 0.444 45 K N -0.272 120.183 120.400 0.091 0.000 2.057 45 K HA -0.223 4.120 4.320 0.038 0.000 0.207 45 K C 2.102 178.740 176.600 0.063 0.000 1.049 45 K CA 1.732 58.049 56.287 0.050 0.000 0.931 45 K CB -0.218 32.289 32.500 0.011 0.000 0.714 45 K HN 0.633 nan 8.250 nan 0.000 0.440 46 E N 0.581 120.854 120.200 0.121 0.000 2.160 46 E HA -0.199 4.174 4.350 0.038 0.000 0.195 46 E C 1.681 178.337 176.600 0.093 0.000 0.991 46 E CA 1.022 57.490 56.400 0.114 0.000 0.810 46 E CB -0.037 29.756 29.700 0.155 0.000 0.742 46 E HN 0.392 nan 8.360 nan 0.000 0.466 47 L N -0.579 120.710 121.223 0.109 0.000 2.599 47 L HA 0.120 4.483 4.340 0.038 0.000 0.230 47 L C 1.533 178.447 176.870 0.074 0.000 1.141 47 L CA 0.505 55.409 54.840 0.107 0.000 0.877 47 L CB 0.091 42.244 42.059 0.157 0.000 1.009 47 L HN 0.462 nan 8.230 nan 0.000 0.447 48 G N 0.594 109.424 108.800 0.048 0.000 2.157 48 G HA2 -0.275 3.708 3.960 0.038 0.000 0.248 48 G HA3 -0.275 3.708 3.960 0.038 0.000 0.248 48 G C 0.260 175.171 174.900 0.018 0.000 0.979 48 G CA -0.248 44.867 45.100 0.024 0.000 0.650 48 G HN 0.284 nan 8.290 nan 0.000 0.529 49 I N 3.099 123.683 120.570 0.022 0.000 2.352 49 I HA 0.258 4.451 4.170 0.038 0.000 0.290 49 I C -1.526 174.579 176.117 -0.019 0.000 1.036 49 I CA -2.176 59.129 61.300 0.008 0.000 1.336 49 I CB 1.091 39.089 38.000 -0.003 0.000 1.407 49 I HN -0.079 nan 8.210 nan 0.000 0.497 50 P HA 0.033 nan 4.420 nan 0.000 0.267 50 P C -0.582 176.705 177.300 -0.023 0.000 1.209 50 P CA 0.032 63.111 63.100 -0.035 0.000 0.763 50 P CB 0.829 32.555 31.700 0.043 0.000 0.816 51 V N 5.899 125.737 119.914 -0.127 0.000 2.370 51 V HA 0.240 4.383 4.120 0.038 0.000 0.279 51 V C -0.225 175.725 176.094 -0.240 0.000 1.029 51 V CA -0.344 61.901 62.300 -0.092 0.000 0.870 51 V CB 0.082 31.914 31.823 0.015 0.000 0.984 51 V HN 0.385 nan 8.190 nan 0.000 0.451 52 Y N 2.373 122.577 120.300 -0.161 0.000 2.409 52 Y HA 0.685 5.258 4.550 0.038 0.000 0.339 52 Y C 0.631 176.384 175.900 -0.245 0.000 1.033 52 Y CA -0.734 57.258 58.100 -0.180 0.000 1.094 52 Y CB 1.640 40.043 38.460 -0.095 0.000 1.210 52 Y HN 0.700 nan 8.280 nan 0.000 0.456 53 A N 1.691 124.389 122.820 -0.203 0.000 2.450 53 A HA 0.474 4.817 4.320 0.038 0.000 0.255 53 A C 1.309 178.965 177.584 0.121 0.000 1.096 53 A CA 0.184 52.125 52.037 -0.159 0.000 0.778 53 A CB 0.006 18.917 19.000 -0.149 0.000 1.031 53 A HN 1.065 nan 8.150 nan 0.000 0.494 54 A N 2.019 124.948 122.820 0.182 0.000 2.084 54 A HA 0.240 4.583 4.320 0.038 0.000 0.221 54 A C 1.260 179.030 177.584 0.311 0.000 1.161 54 A CA 1.941 54.098 52.037 0.201 0.000 0.653 54 A CB -0.453 18.597 19.000 0.083 0.000 0.802 54 A HN 2.205 nan 8.150 nan 0.000 0.457 55 S N -3.063 112.883 115.700 0.411 0.000 2.611 55 S HA 0.359 4.852 4.470 0.038 0.000 0.270 55 S C -0.057 174.637 174.600 0.156 0.000 1.131 55 S CA 0.167 58.515 58.200 0.247 0.000 0.826 55 S CB 0.204 63.522 63.200 0.196 0.000 1.095 55 S HN 0.093 nan 8.310 nan 0.000 0.461 56 E N 1.357 121.590 120.200 0.054 0.000 2.209 56 E HA -0.067 4.306 4.350 0.038 0.000 0.196 56 E C 1.418 178.001 176.600 -0.028 0.000 0.993 56 E CA 1.491 57.906 56.400 0.025 0.000 0.819 56 E CB -0.082 29.620 29.700 0.004 0.000 0.745 56 E HN 0.603 nan 8.360 nan 0.000 0.477 57 E N -0.277 119.824 120.200 -0.164 0.000 2.265 57 E HA -0.114 4.259 4.350 0.038 0.000 0.196 57 E C 1.276 177.640 176.600 -0.393 0.000 0.996 57 E CA 0.799 56.989 56.400 -0.351 0.000 0.832 57 E CB -0.148 29.192 29.700 -0.600 0.000 0.756 57 E HN 0.443 nan 8.360 nan 0.000 0.491 58 F N -0.280 119.733 119.950 0.105 0.000 2.721 58 F HA 0.120 4.670 4.527 0.039 0.000 0.301 58 F C 2.016 177.973 175.800 0.261 0.000 1.096 58 F CA -0.353 57.737 58.000 0.151 0.000 1.308 58 F CB 0.156 39.275 39.000 0.198 0.000 1.086 58 F HN -0.084 nan 8.300 nan 0.000 0.587 59 I N 2.241 123.014 120.570 0.338 0.000 2.248 59 I HA -0.200 3.993 4.170 0.038 0.000 0.248 59 I C -0.220 176.066 176.117 0.282 0.000 1.107 59 I CA 1.672 63.160 61.300 0.313 0.000 1.373 59 I CB -2.074 36.013 38.000 0.145 0.000 1.055 59 I HN 0.045 nan 8.210 nan 0.000 0.418 60 P HA -0.158 nan 4.420 nan 0.000 0.218 60 P C 1.626 178.991 177.300 0.108 0.000 1.149 60 P CA 1.425 64.596 63.100 0.118 0.000 0.817 60 P CB -0.219 31.521 31.700 0.066 0.000 0.785 61 R N -1.173 119.383 120.500 0.092 0.000 2.096 61 R HA -0.077 4.286 4.340 0.038 0.000 0.235 61 R C 2.437 178.652 176.300 -0.141 0.000 1.127 61 R CA 1.325 57.386 56.100 -0.065 0.000 0.968 61 R CB -0.779 29.410 30.300 -0.184 0.000 0.861 61 R HN 0.228 nan 8.270 nan 0.000 0.440 62 F N 1.021 120.999 119.950 0.045 0.000 2.128 62 F HA -0.066 4.484 4.527 0.038 0.000 0.295 62 F C 2.333 178.198 175.800 0.108 0.000 1.100 62 F CA 1.106 59.141 58.000 0.059 0.000 1.260 62 F CB -0.243 38.797 39.000 0.067 0.000 1.009 62 F HN -0.015 nan 8.300 nan 0.000 0.476 63 E N 0.476 120.840 120.200 0.272 0.000 2.085 63 E HA -0.274 4.099 4.350 0.038 0.000 0.194 63 E C 2.119 178.796 176.600 0.129 0.000 0.994 63 E CA 1.301 57.805 56.400 0.173 0.000 0.801 63 E CB -0.288 29.488 29.700 0.127 0.000 0.743 63 E HN 0.349 nan 8.360 nan 0.000 0.453 64 K N 0.955 121.417 120.400 0.103 0.000 2.044 64 K HA -0.201 4.142 4.320 0.038 0.000 0.210 64 K C 1.646 178.297 176.600 0.086 0.000 1.049 64 K CA 1.409 57.739 56.287 0.073 0.000 0.927 64 K CB 0.149 32.676 32.500 0.045 0.000 0.713 64 K HN -0.045 nan 8.250 nan 0.000 0.443 65 E N -0.692 119.572 120.200 0.107 0.000 2.502 65 E HA 0.027 4.400 4.350 0.038 0.000 0.194 65 E C 0.818 177.534 176.600 0.193 0.000 1.062 65 E CA 0.777 57.266 56.400 0.149 0.000 0.867 65 E CB 0.432 30.234 29.700 0.171 0.000 0.888 65 E HN 0.606 nan 8.360 nan 0.000 0.510 66 G N 1.925 110.831 108.800 0.177 0.000 2.221 66 G HA2 -0.316 3.667 3.960 0.038 0.000 0.265 66 G HA3 -0.316 3.667 3.960 0.038 0.000 0.265 66 G C -0.189 174.818 174.900 0.179 0.000 1.041 66 G CA 0.236 45.427 45.100 0.150 0.000 0.807 66 G HN 0.356 nan 8.290 nan 0.000 0.502 67 F N 1.468 121.475 119.950 0.094 0.000 2.350 67 F HA 0.526 5.076 4.527 0.038 0.000 0.365 67 F C 0.700 176.532 175.800 0.054 0.000 1.122 67 F CA -0.893 57.144 58.000 0.061 0.000 1.139 67 F CB 0.607 39.657 39.000 0.083 0.000 1.220 67 F HN 0.260 nan 8.300 nan 0.000 0.499 68 E N 5.648 125.758 120.200 -0.149 0.000 2.344 68 E HA 0.357 4.730 4.350 0.038 0.000 0.270 68 E C -0.978 175.550 176.600 -0.120 0.000 1.021 68 E CA -0.522 55.811 56.400 -0.111 0.000 0.887 68 E CB 0.916 30.511 29.700 -0.175 0.000 0.997 68 E HN 0.536 nan 8.360 nan 0.000 0.429 69 V N 0.990 120.836 119.914 -0.113 0.000 3.019 69 V HA 0.679 4.822 4.120 0.038 0.000 0.317 69 V C 0.583 176.486 176.094 -0.319 0.000 1.094 69 V CA -0.125 62.032 62.300 -0.239 0.000 1.000 69 V CB 1.468 33.044 31.823 -0.413 0.000 1.060 69 V HN 0.749 nan 8.190 nan 0.000 0.443 70 A N 0.886 123.383 122.820 -0.540 0.000 2.238 70 A HA 0.724 5.067 4.320 0.038 0.000 0.208 70 A C 1.267 178.527 177.584 -0.540 0.000 1.177 70 A CA 0.969 52.628 52.037 -0.630 0.000 0.804 70 A CB -0.941 17.472 19.000 -0.979 0.000 0.823 70 A HN 2.469 nan 8.150 nan 0.000 0.482 71 G N -1.758 106.809 108.800 -0.388 0.000 2.302 71 G HA2 0.374 4.357 3.960 0.038 0.000 0.264 71 G HA3 0.374 4.357 3.960 0.038 0.000 0.264 71 G C -0.210 174.753 174.900 0.105 0.000 1.335 71 G CA 0.018 45.093 45.100 -0.041 0.000 0.982 71 G HN 1.025 nan 8.290 nan 0.000 0.473 72 T N -1.712 112.970 114.554 0.213 0.000 2.938 72 T HA 0.590 4.963 4.350 0.038 0.000 0.285 72 T C 1.463 176.269 174.700 0.177 0.000 1.028 72 T CA 0.287 62.490 62.100 0.172 0.000 1.005 72 T CB 1.679 70.610 68.868 0.106 0.000 1.157 72 T HN 1.575 nan 8.240 nan 0.000 0.550 73 L N 1.219 122.505 121.223 0.106 0.000 2.127 73 L HA -0.066 4.297 4.340 0.038 0.000 0.211 73 L C 2.073 178.947 176.870 0.007 0.000 1.089 73 L CA 1.925 56.781 54.840 0.026 0.000 0.757 73 L CB -1.313 40.795 42.059 0.082 0.000 0.899 73 L HN 0.762 nan 8.230 nan 0.000 0.434 74 N N -0.678 118.049 118.700 0.046 0.000 2.149 74 N HA -0.198 4.565 4.740 0.038 0.000 0.188 74 N C 1.246 176.769 175.510 0.021 0.000 1.019 74 N CA 1.271 54.343 53.050 0.037 0.000 0.857 74 N CB -0.142 38.370 38.487 0.042 0.000 0.997 74 N HN 0.504 nan 8.380 nan 0.000 0.426 75 D N 0.935 121.361 120.400 0.045 0.000 2.103 75 D HA -0.105 4.558 4.640 0.038 0.000 0.199 75 D C 2.045 178.313 176.300 -0.053 0.000 0.978 75 D CA 0.581 54.620 54.000 0.064 0.000 0.829 75 D CB -0.261 40.663 40.800 0.206 0.000 0.981 75 D HN 0.137 nan 8.370 nan 0.000 0.464 76 L N 1.136 122.182 121.223 -0.294 0.000 2.083 76 L HA -0.109 4.254 4.340 0.038 0.000 0.209 76 L C 2.173 178.889 176.870 -0.256 0.000 1.083 76 L CA 1.266 55.763 54.840 -0.573 0.000 0.752 76 L CB -0.530 40.969 42.059 -0.934 0.000 0.899 76 L HN -0.015 nan 8.230 nan 0.000 0.433 77 L N -0.835 120.308 121.223 -0.133 0.000 2.275 77 L HA -0.167 4.196 4.340 0.038 0.000 0.215 77 L C 2.172 179.021 176.870 -0.035 0.000 1.119 77 L CA 0.970 55.777 54.840 -0.055 0.000 0.790 77 L CB -0.482 41.597 42.059 0.033 0.000 0.919 77 L HN 0.385 nan 8.230 nan 0.000 0.443 78 E N 0.403 120.583 120.200 -0.034 0.000 2.435 78 E HA -0.107 4.266 4.350 0.038 0.000 0.195 78 E C 1.119 177.705 176.600 -0.024 0.000 1.029 78 E CA 0.402 56.793 56.400 -0.014 0.000 0.865 78 E CB 0.262 29.963 29.700 0.002 0.000 0.833 78 E HN 0.520 nan 8.360 nan 0.000 0.510 79 K N 0.190 120.560 120.400 -0.050 0.000 2.478 79 K HA 0.181 4.524 4.320 0.038 0.000 0.205 79 K C 0.097 176.657 176.600 -0.066 0.000 1.033 79 K CA -0.101 56.158 56.287 -0.046 0.000 1.091 79 K CB 0.783 33.266 32.500 -0.029 0.000 0.844 79 K HN -0.056 nan 8.250 nan 0.000 0.507 80 V N -2.516 117.353 119.914 -0.074 0.000 3.001 80 V HA 0.403 4.546 4.120 0.038 0.000 0.314 80 V C -0.269 175.794 176.094 -0.052 0.000 1.099 80 V CA -0.810 61.440 62.300 -0.083 0.000 0.989 80 V CB 2.153 33.906 31.823 -0.116 0.000 1.040 80 V HN -0.065 nan 8.190 nan 0.000 0.434 81 D N 0.959 121.330 120.400 -0.049 0.000 2.301 81 D HA 0.333 4.996 4.640 0.038 0.000 0.206 81 D C 0.235 176.614 176.300 0.132 0.000 0.979 81 D CA 1.330 55.357 54.000 0.045 0.000 0.874 81 D CB 1.392 42.175 40.800 -0.028 0.000 0.968 81 D HN 0.621 nan 8.370 nan 0.000 0.510 82 I N 0.105 120.693 120.570 0.030 0.000 2.841 82 I HA 0.317 4.510 4.170 0.038 0.000 0.298 82 I C -1.978 174.044 176.117 -0.158 0.000 1.304 82 I CA -1.043 60.245 61.300 -0.019 0.000 1.019 82 I CB 2.730 40.815 38.000 0.142 0.000 1.282 82 I HN -0.328 nan 8.210 nan 0.000 0.432 83 I N 7.269 127.658 120.570 -0.300 0.000 2.433 83 I HA 0.460 4.654 4.170 0.038 0.000 0.292 83 I C -1.200 174.671 176.117 -0.411 0.000 1.001 83 I CA -0.462 60.597 61.300 -0.403 0.000 1.119 83 I CB 1.735 39.314 38.000 -0.702 0.000 1.289 83 I HN 0.256 nan 8.210 nan 0.000 0.438 84 V N 7.365 127.114 119.914 -0.275 0.000 2.385 84 V HA 0.268 4.411 4.120 0.038 0.000 0.269 84 V C -0.081 175.884 176.094 -0.214 0.000 1.043 84 V CA -0.545 61.617 62.300 -0.231 0.000 0.906 84 V CB 0.974 32.720 31.823 -0.129 0.000 0.995 84 V HN 0.658 nan 8.190 nan 0.000 0.467 85 D N 4.868 125.110 120.400 -0.264 0.000 2.313 85 D HA 0.432 5.095 4.640 0.038 0.000 0.239 85 D C 0.165 176.452 176.300 -0.021 0.000 1.142 85 D CA -0.185 53.750 54.000 -0.108 0.000 0.847 85 D CB 1.862 42.605 40.800 -0.094 0.000 1.082 85 D HN 0.623 nan 8.370 nan 0.000 0.480 86 A N 3.434 126.261 122.820 0.011 0.000 2.855 86 A HA 0.259 4.602 4.320 0.038 0.000 0.301 86 A C 0.632 178.231 177.584 0.025 0.000 1.076 86 A CA -0.508 51.536 52.037 0.013 0.000 1.004 86 A CB -0.083 18.909 19.000 -0.014 0.000 1.152 86 A HN 0.532 nan 8.150 nan 0.000 0.531 87 T N -2.290 112.298 114.554 0.058 0.000 2.862 87 T HA 0.600 4.973 4.350 0.038 0.000 0.276 87 T C -2.635 172.090 174.700 0.042 0.000 0.974 87 T CA -1.803 60.327 62.100 0.051 0.000 0.966 87 T CB 0.278 69.193 68.868 0.078 0.000 1.072 87 T HN 0.069 nan 8.240 nan 0.000 0.538 88 P HA 0.261 nan 4.420 nan 0.000 0.267 88 P C 0.503 177.817 177.300 0.023 0.000 1.200 88 P CA -0.008 63.102 63.100 0.017 0.000 0.772 88 P CB -0.056 31.650 31.700 0.011 0.000 0.855 89 G N 1.250 110.055 108.800 0.009 0.000 2.265 89 G HA2 0.283 4.267 3.960 0.038 0.000 0.240 89 G HA3 0.283 4.267 3.960 0.038 0.000 0.240 89 G C 1.101 175.995 174.900 -0.011 0.000 1.270 89 G CA 0.340 45.437 45.100 -0.005 0.000 0.901 89 G HN 0.880 nan 8.290 nan 0.000 0.507 90 G N 1.840 110.630 108.800 -0.017 0.000 2.284 90 G HA2 -0.298 3.685 3.960 0.038 0.000 0.230 90 G HA3 -0.298 3.685 3.960 0.038 0.000 0.230 90 G C 1.224 176.117 174.900 -0.011 0.000 1.021 90 G CA 0.437 45.520 45.100 -0.028 0.000 0.619 90 G HN 0.611 nan 8.290 nan 0.000 0.510 91 I N 2.369 122.950 120.570 0.019 0.000 2.546 91 I HA 0.069 4.262 4.170 0.038 0.000 0.255 91 I C 2.891 179.049 176.117 0.069 0.000 1.163 91 I CA 1.779 63.101 61.300 0.037 0.000 1.457 91 I CB -1.703 36.328 38.000 0.052 0.000 1.092 91 I HN 0.302 nan 8.210 nan 0.000 0.434 92 G N 1.191 110.063 108.800 0.120 0.000 2.421 92 G HA2 -0.218 3.765 3.960 0.038 0.000 0.216 92 G HA3 -0.218 3.765 3.960 0.038 0.000 0.216 92 G C 1.878 176.846 174.900 0.114 0.000 1.171 92 G CA 0.990 46.264 45.100 0.290 0.000 0.775 92 G HN 0.457 nan 8.290 nan 0.000 0.543 93 A N 0.867 123.635 122.820 -0.086 0.000 1.940 93 A HA -0.070 4.274 4.320 0.038 0.000 0.219 93 A C 2.307 179.815 177.584 -0.126 0.000 1.176 93 A CA 2.046 53.970 52.037 -0.188 0.000 0.631 93 A CB -0.354 18.546 19.000 -0.167 0.000 0.814 93 A HN 0.411 nan 8.150 nan 0.000 0.446 94 K N -0.448 119.907 120.400 -0.075 0.000 2.148 94 K HA -0.068 4.275 4.320 0.038 0.000 0.204 94 K C 1.393 177.920 176.600 -0.122 0.000 1.050 94 K CA 1.175 57.414 56.287 -0.079 0.000 0.942 94 K CB -0.169 32.304 32.500 -0.044 0.000 0.724 94 K HN 0.414 nan 8.250 nan 0.000 0.446 95 N N 1.280 119.896 118.700 -0.140 0.000 2.354 95 N HA -0.111 4.652 4.740 0.038 0.000 0.179 95 N C 1.495 176.624 175.510 -0.633 0.000 1.021 95 N CA 0.662 53.481 53.050 -0.384 0.000 0.887 95 N CB 0.028 38.282 38.487 -0.388 0.000 0.974 95 N HN 0.198 nan 8.380 nan 0.000 0.437 96 K N 1.521 121.771 120.400 -0.251 0.000 2.077 96 K HA -0.148 4.195 4.320 0.038 0.000 0.213 96 K C -0.909 175.585 176.600 -0.177 0.000 1.051 96 K CA 1.584 57.813 56.287 -0.097 0.000 0.929 96 K CB -0.649 31.774 32.500 -0.129 0.000 0.715 96 K HN 0.146 nan 8.250 nan 0.000 0.451 97 P HA -0.160 nan 4.420 nan 0.000 0.220 97 P C 1.424 178.668 177.300 -0.093 0.000 1.148 97 P CA 1.221 64.251 63.100 -0.117 0.000 0.803 97 P CB -0.016 31.622 31.700 -0.104 0.000 0.782 98 L N -2.035 119.079 121.223 -0.182 0.000 2.109 98 L HA -0.151 4.212 4.340 0.038 0.000 0.207 98 L C 2.779 179.671 176.870 0.037 0.000 1.086 98 L CA 1.350 56.119 54.840 -0.118 0.000 0.760 98 L CB -0.869 41.068 42.059 -0.202 0.000 0.910 98 L HN -0.080 nan 8.230 nan 0.000 0.437 99 Y N 0.075 120.413 120.300 0.063 0.000 2.220 99 Y HA -0.168 4.405 4.550 0.039 0.000 0.291 99 Y C 2.549 178.532 175.900 0.139 0.000 1.129 99 Y CA 0.481 58.644 58.100 0.104 0.000 1.161 99 Y CB -0.773 37.788 38.460 0.168 0.000 0.997 99 Y HN 0.216 nan 8.280 nan 0.000 0.522 100 E N 0.293 120.642 120.200 0.248 0.000 2.110 100 E HA -0.214 4.159 4.350 0.038 0.000 0.193 100 E C 2.128 178.806 176.600 0.129 0.000 0.988 100 E CA 1.097 57.617 56.400 0.199 0.000 0.804 100 E CB -0.127 29.615 29.700 0.070 0.000 0.745 100 E HN 0.367 nan 8.360 nan 0.000 0.458 101 K N 0.664 121.114 120.400 0.084 0.000 2.148 101 K HA -0.071 4.272 4.320 0.038 0.000 0.204 101 K C 1.862 178.504 176.600 0.070 0.000 1.050 101 K CA 1.042 57.363 56.287 0.058 0.000 0.942 101 K CB 0.014 32.532 32.500 0.030 0.000 0.724 101 K HN 0.040 nan 8.250 nan 0.000 0.446 102 A N 0.135 123.015 122.820 0.099 0.000 2.208 102 A HA 0.177 4.521 4.320 0.038 0.000 0.209 102 A C 1.272 178.906 177.584 0.082 0.000 1.161 102 A CA 0.797 52.887 52.037 0.088 0.000 0.782 102 A CB -0.356 18.709 19.000 0.108 0.000 0.816 102 A HN 0.515 nan 8.150 nan 0.000 0.477 103 G N -0.730 108.132 108.800 0.103 0.000 2.179 103 G HA2 -0.127 3.856 3.960 0.038 0.000 0.257 103 G HA3 -0.127 3.856 3.960 0.038 0.000 0.257 103 G C 0.314 175.249 174.900 0.059 0.000 1.010 103 G CA 0.700 45.849 45.100 0.082 0.000 0.736 103 G HN 1.777 nan 8.290 nan 0.000 0.513 104 V N -3.477 116.484 119.914 0.078 0.000 2.630 104 V HA 0.816 4.959 4.120 0.038 0.000 0.305 104 V C 0.627 176.691 176.094 -0.051 0.000 1.046 104 V CA -1.696 60.610 62.300 0.009 0.000 0.934 104 V CB 1.592 33.406 31.823 -0.014 0.000 1.003 104 V HN 0.274 nan 8.190 nan 0.000 0.451 105 K N 2.026 122.316 120.400 -0.183 0.000 2.230 105 K HA 0.690 5.033 4.320 0.038 0.000 0.253 105 K C -0.097 176.321 176.600 -0.302 0.000 1.008 105 K CA 0.339 56.381 56.287 -0.408 0.000 0.910 105 K CB 1.078 33.297 32.500 -0.469 0.000 0.994 105 K HN 1.175 nan 8.250 nan 0.000 0.495 106 A N 1.784 124.412 122.820 -0.320 0.000 2.547 106 A HA 0.554 4.897 4.320 0.038 0.000 0.297 106 A C -1.182 176.196 177.584 -0.344 0.000 1.056 106 A CA -0.744 51.099 52.037 -0.325 0.000 0.688 106 A CB 0.870 19.736 19.000 -0.223 0.000 1.282 106 A HN 0.606 nan 8.150 nan 0.000 0.400 107 I N 1.812 122.093 120.570 -0.481 0.000 2.378 107 I HA 0.501 4.694 4.170 0.038 0.000 0.291 107 I C -1.140 174.699 176.117 -0.463 0.000 0.992 107 I CA -0.317 60.781 61.300 -0.337 0.000 1.154 107 I CB 1.448 39.305 38.000 -0.238 0.000 1.315 107 I HN 0.589 nan 8.210 nan 0.000 0.448 108 F N 3.781 123.746 119.950 0.026 0.000 2.470 108 F HA 0.468 5.018 4.527 0.038 0.000 0.329 108 F C 0.473 176.285 175.800 0.021 0.000 1.072 108 F CA -0.763 57.263 58.000 0.042 0.000 0.989 108 F CB 1.032 40.066 39.000 0.056 0.000 1.193 108 F HN 0.328 nan 8.300 nan 0.000 0.481 109 Q N 0.491 120.409 119.800 0.197 0.000 2.237 109 Q HA 0.279 4.642 4.340 0.038 0.000 0.219 109 Q C 1.349 177.414 176.000 0.107 0.000 0.999 109 Q CA -0.005 55.868 55.803 0.116 0.000 0.959 109 Q CB 0.758 29.540 28.738 0.073 0.000 1.173 109 Q HN 0.906 nan 8.270 nan 0.000 0.527 110 G N 0.153 109.001 108.800 0.079 0.000 2.501 110 G HA2 -0.195 3.788 3.960 0.038 0.000 0.220 110 G HA3 -0.195 3.788 3.960 0.038 0.000 0.220 110 G C 1.090 175.982 174.900 -0.014 0.000 1.114 110 G CA 0.805 45.937 45.100 0.053 0.000 0.757 110 G HN 0.658 nan 8.290 nan 0.000 0.559 111 G N -0.321 108.475 108.800 -0.007 0.000 2.679 111 G HA2 0.085 4.068 3.960 0.038 0.000 0.212 111 G HA3 0.085 4.068 3.960 0.038 0.000 0.212 111 G C 0.668 175.527 174.900 -0.069 0.000 1.137 111 G CA 0.040 45.107 45.100 -0.055 0.000 0.787 111 G HN 0.355 nan 8.290 nan 0.000 0.534 112 E N 0.336 120.515 120.200 -0.035 0.000 2.280 112 E HA 0.316 4.689 4.350 0.038 0.000 0.264 112 E C -0.150 176.392 176.600 -0.097 0.000 1.064 112 E CA -0.493 55.868 56.400 -0.065 0.000 0.900 112 E CB 1.209 30.876 29.700 -0.056 0.000 1.123 112 E HN 0.106 nan 8.360 nan 0.000 0.418 113 K N 0.405 120.734 120.400 -0.119 0.000 2.295 113 K HA 0.197 4.540 4.320 0.038 0.000 0.270 113 K C 1.056 177.599 176.600 -0.096 0.000 1.011 113 K CA 0.034 56.257 56.287 -0.107 0.000 0.953 113 K CB 0.744 33.180 32.500 -0.107 0.000 0.956 113 K HN 0.542 nan 8.250 nan 0.000 0.477 114 A N 2.420 125.204 122.820 -0.061 0.000 1.986 114 A HA -0.254 4.089 4.320 0.038 0.000 0.220 114 A C 1.655 179.203 177.584 -0.061 0.000 1.171 114 A CA 1.872 53.888 52.037 -0.036 0.000 0.640 114 A CB -0.451 18.541 19.000 -0.014 0.000 0.811 114 A HN 0.901 nan 8.150 nan 0.000 0.451 115 D N -0.466 119.885 120.400 -0.081 0.000 2.192 115 D HA -0.186 4.477 4.640 0.038 0.000 0.189 115 D C 1.879 178.092 176.300 -0.146 0.000 1.007 115 D CA 1.697 55.637 54.000 -0.100 0.000 0.859 115 D CB -0.581 40.152 40.800 -0.112 0.000 0.936 115 D HN 0.184 nan 8.370 nan 0.000 0.447 116 V N -0.400 119.379 119.914 -0.225 0.000 2.439 116 V HA -0.156 3.987 4.120 0.038 0.000 0.253 116 V C 0.942 176.828 176.094 -0.346 0.000 1.074 116 V CA 1.727 63.780 62.300 -0.411 0.000 1.076 116 V CB -0.314 31.123 31.823 -0.644 0.000 0.664 116 V HN 0.342 nan 8.190 nan 0.000 0.461 117 A N -1.496 121.251 122.820 -0.121 0.000 2.437 117 A HA 0.596 4.939 4.320 0.038 0.000 0.292 117 A C 0.688 178.314 177.584 0.069 0.000 1.173 117 A CA -0.181 51.894 52.037 0.063 0.000 0.785 117 A CB 0.869 19.983 19.000 0.189 0.000 1.351 117 A HN 0.311 nan 8.150 nan 0.000 0.431 118 E N -1.092 119.184 120.200 0.128 0.000 2.208 118 E HA 0.160 4.533 4.350 0.038 0.000 0.193 118 E C -0.036 176.600 176.600 0.060 0.000 0.988 118 E CA 1.210 57.659 56.400 0.083 0.000 0.828 118 E CB 0.410 30.162 29.700 0.087 0.000 0.763 118 E HN 0.386 nan 8.360 nan 0.000 0.478 119 V N -0.170 119.789 119.914 0.075 0.000 3.098 119 V HA 0.184 4.327 4.120 0.038 0.000 0.294 119 V C -1.480 174.678 176.094 0.107 0.000 1.351 119 V CA -0.739 61.606 62.300 0.075 0.000 0.999 119 V CB 2.446 34.311 31.823 0.070 0.000 1.104 119 V HN -0.041 nan 8.190 nan 0.000 0.438 120 S N 4.424 120.188 115.700 0.107 0.000 2.616 120 S HA 0.794 5.287 4.470 0.038 0.000 0.277 120 S C -1.025 173.701 174.600 0.210 0.000 1.234 120 S CA -0.225 58.059 58.200 0.139 0.000 1.028 120 S CB 1.313 64.571 63.200 0.097 0.000 0.988 120 S HN 0.760 nan 8.310 nan 0.000 0.522 121 F N 1.888 121.853 119.950 0.025 0.000 2.578 121 F HA 0.672 5.222 4.527 0.038 0.000 0.311 121 F C -1.377 174.440 175.800 0.028 0.000 1.094 121 F CA -0.724 57.283 58.000 0.013 0.000 0.923 121 F CB 1.359 40.353 39.000 -0.009 0.000 1.230 121 F HN 0.275 nan 8.300 nan 0.000 0.450 122 V N 7.100 126.797 119.914 -0.362 0.000 2.568 122 V HA 0.360 4.503 4.120 0.038 0.000 0.276 122 V C 0.655 176.360 176.094 -0.650 0.000 1.002 122 V CA -0.128 62.006 62.300 -0.277 0.000 0.879 122 V CB 0.654 32.422 31.823 -0.091 0.000 1.040 122 V HN 1.159 nan 8.190 nan 0.000 0.457 123 A N 4.051 126.386 122.820 -0.809 0.000 1.887 123 A HA -0.318 4.025 4.320 0.038 0.000 0.225 123 A C 1.987 179.336 177.584 -0.392 0.000 1.464 123 A CA 2.866 54.571 52.037 -0.554 0.000 0.717 123 A CB -0.520 18.453 19.000 -0.044 0.000 0.848 123 A HN 1.005 nan 8.150 nan 0.000 0.477 124 Q N -1.195 118.432 119.800 -0.289 0.000 2.439 124 Q HA 0.124 4.487 4.340 0.038 0.000 0.211 124 Q C 1.748 177.635 176.000 -0.187 0.000 0.978 124 Q CA 1.458 57.088 55.803 -0.288 0.000 0.897 124 Q CB -0.297 28.383 28.738 -0.096 0.000 0.956 124 Q HN 0.671 nan 8.270 nan 0.000 0.483 125 A N 2.290 124.999 122.820 -0.186 0.000 1.963 125 A HA 0.006 4.349 4.320 0.038 0.000 0.207 125 A C 1.167 178.675 177.584 -0.127 0.000 1.243 125 A CA 0.683 52.652 52.037 -0.112 0.000 0.728 125 A CB 0.289 19.244 19.000 -0.076 0.000 0.895 125 A HN 0.561 nan 8.150 nan 0.000 0.467 126 N N -1.676 116.895 118.700 -0.216 0.000 2.545 126 N HA 0.019 4.782 4.740 0.038 0.000 0.283 126 N C 0.248 175.640 175.510 -0.196 0.000 1.596 126 N CA -0.239 52.717 53.050 -0.157 0.000 0.862 126 N CB -0.957 37.468 38.487 -0.102 0.000 1.422 126 N HN 0.285 nan 8.380 nan 0.000 0.489 127 Y N 2.273 122.330 120.300 -0.404 0.000 2.030 127 Y HA -0.349 4.225 4.550 0.039 0.000 0.272 127 Y C 1.530 177.406 175.900 -0.040 0.000 1.185 127 Y CA 2.665 60.584 58.100 -0.301 0.000 1.120 127 Y CB 0.014 38.311 38.460 -0.271 0.000 0.955 127 Y HN 0.213 nan 8.280 nan 0.000 0.495 128 E N 0.252 120.537 120.200 0.142 0.000 2.219 128 E HA -0.209 4.164 4.350 0.038 0.000 0.198 128 E C 2.188 178.785 176.600 -0.004 0.000 0.998 128 E CA 1.149 57.597 56.400 0.079 0.000 0.818 128 E CB -0.489 29.266 29.700 0.092 0.000 0.741 128 E HN 0.594 nan 8.360 nan 0.000 0.477 129 A N 0.677 123.493 122.820 -0.007 0.000 2.067 129 A HA 0.035 4.378 4.320 0.038 0.000 0.219 129 A C 2.168 179.756 177.584 0.006 0.000 1.158 129 A CA 1.439 53.478 52.037 0.004 0.000 0.661 129 A CB -0.306 18.702 19.000 0.013 0.000 0.801 129 A HN 0.272 nan 8.150 nan 0.000 0.452 130 A N -0.922 121.901 122.820 0.005 0.000 2.308 130 A HA 0.488 4.831 4.320 0.038 0.000 0.217 130 A C 0.666 178.166 177.584 -0.140 0.000 1.216 130 A CA -0.434 51.586 52.037 -0.029 0.000 0.864 130 A CB -0.321 18.713 19.000 0.058 0.000 0.902 130 A HN 0.384 nan 8.150 nan 0.000 0.499 131 L N 0.063 121.203 121.223 -0.140 0.000 2.601 131 L HA 0.196 4.559 4.340 0.038 0.000 0.277 131 L C 1.680 178.479 176.870 -0.119 0.000 1.219 131 L CA 1.142 55.904 54.840 -0.131 0.000 0.915 131 L CB 0.101 42.126 42.059 -0.057 0.000 1.160 131 L HN 0.597 nan 8.230 nan 0.000 0.494 132 G N 1.889 110.598 108.800 -0.151 0.000 2.257 132 G HA2 -0.285 3.698 3.960 0.038 0.000 0.267 132 G HA3 -0.285 3.698 3.960 0.038 0.000 0.267 132 G C 0.599 175.370 174.900 -0.216 0.000 0.984 132 G CA 0.018 45.016 45.100 -0.170 0.000 0.626 132 G HN 0.495 nan 8.290 nan 0.000 0.540 133 K N 0.524 120.804 120.400 -0.199 0.000 2.397 133 K HA 0.162 4.505 4.320 0.038 0.000 0.265 133 K C 1.068 177.473 176.600 -0.325 0.000 0.982 133 K CA 0.081 56.249 56.287 -0.198 0.000 0.931 133 K CB 0.200 32.619 32.500 -0.135 0.000 0.943 133 K HN 0.290 nan 8.250 nan 0.000 0.501 134 N N 0.272 118.758 118.700 -0.357 0.000 2.414 134 N HA -0.006 4.757 4.740 0.038 0.000 0.177 134 N C -0.475 174.486 175.510 -0.916 0.000 1.062 134 N CA 0.577 53.231 53.050 -0.660 0.000 0.890 134 N CB 0.352 38.412 38.487 -0.712 0.000 1.070 134 N HN 0.379 nan 8.380 nan 0.000 0.454 135 Y N 0.508 120.794 120.300 -0.023 0.000 2.332 135 Y HA 0.490 5.063 4.550 0.038 0.000 0.326 135 Y C -0.374 175.567 175.900 0.069 0.000 0.978 135 Y CA -0.798 57.352 58.100 0.084 0.000 1.205 135 Y CB 1.687 40.260 38.460 0.189 0.000 1.131 135 Y HN -0.380 nan 8.280 nan 0.000 0.462 136 V N 4.029 124.041 119.914 0.164 0.000 2.656 136 V HA 0.533 4.676 4.120 0.038 0.000 0.307 136 V C -0.548 175.649 176.094 0.171 0.000 1.051 136 V CA -1.200 61.152 62.300 0.086 0.000 0.893 136 V CB 2.288 34.035 31.823 -0.127 0.000 0.999 136 V HN 0.667 nan 8.190 nan 0.000 0.426 137 R N 3.177 123.781 120.500 0.173 0.000 2.265 137 R HA 0.615 4.978 4.340 0.038 0.000 0.328 137 R C -1.328 175.064 176.300 0.153 0.000 0.969 137 R CA -0.401 55.813 56.100 0.190 0.000 0.832 137 R CB 1.549 31.939 30.300 0.149 0.000 1.139 137 R HN 0.554 nan 8.270 nan 0.000 0.457 138 V N 6.756 126.746 119.914 0.126 0.000 2.427 138 V HA 0.049 4.192 4.120 0.038 0.000 0.268 138 V C 0.818 177.000 176.094 0.147 0.000 1.046 138 V CA -0.372 62.021 62.300 0.156 0.000 0.970 138 V CB 0.983 32.868 31.823 0.104 0.000 1.001 138 V HN 0.641 nan 8.190 nan 0.000 0.476 139 V N 3.818 123.827 119.914 0.158 0.000 3.484 139 V HA 0.306 4.449 4.120 0.038 0.000 0.304 139 V C 0.927 177.098 176.094 0.128 0.000 1.116 139 V CA -0.036 62.342 62.300 0.129 0.000 1.187 139 V CB 0.585 32.482 31.823 0.122 0.000 1.062 139 V HN 0.991 nan 8.190 nan 0.000 0.489 140 S N 1.655 117.434 115.700 0.131 0.000 2.587 140 S HA -0.002 4.491 4.470 0.038 0.000 0.260 140 S C 1.467 176.165 174.600 0.162 0.000 1.353 140 S CA -0.060 58.227 58.200 0.144 0.000 0.995 140 S CB 0.225 63.535 63.200 0.184 0.000 0.912 140 S HN 1.715 nan 8.310 nan 0.000 0.568 141 C N 1.272 120.672 119.300 0.167 0.000 2.393 141 C HA -0.124 4.359 4.460 0.038 0.000 0.276 141 C C 2.303 177.423 174.990 0.217 0.000 1.215 141 C CA 1.344 60.469 59.018 0.179 0.000 1.743 141 C CB -2.330 25.530 27.740 0.200 0.000 2.044 141 C HN 0.962 nan 8.230 nan 0.000 0.464 142 N N 0.859 119.704 118.700 0.242 0.000 2.216 142 N HA -0.071 4.692 4.740 0.038 0.000 0.183 142 N C 1.806 177.444 175.510 0.212 0.000 1.017 142 N CA 1.702 54.919 53.050 0.278 0.000 0.861 142 N CB -0.240 38.352 38.487 0.174 0.000 0.986 142 N HN 0.583 nan 8.380 nan 0.000 0.428 143 T N -0.067 114.603 114.554 0.193 0.000 2.708 143 T HA -0.114 4.259 4.350 0.038 0.000 0.266 143 T C 1.945 176.713 174.700 0.113 0.000 1.037 143 T CA 1.413 63.588 62.100 0.126 0.000 1.146 143 T CB -0.526 68.421 68.868 0.132 0.000 0.865 143 T HN 0.260 nan 8.240 nan 0.000 0.435 144 T N 1.272 115.908 114.554 0.136 0.000 2.684 144 T HA -0.067 4.306 4.350 0.038 0.000 0.267 144 T C 2.279 177.053 174.700 0.123 0.000 1.036 144 T CA 1.386 63.559 62.100 0.121 0.000 1.148 144 T CB -0.929 68.019 68.868 0.132 0.000 0.863 144 T HN 0.525 nan 8.240 nan 0.000 0.436 145 G N 1.328 110.230 108.800 0.171 0.000 2.418 145 G HA2 -0.148 3.835 3.960 0.038 0.000 0.217 145 G HA3 -0.148 3.835 3.960 0.038 0.000 0.217 145 G C 1.462 176.472 174.900 0.184 0.000 1.158 145 G CA 0.492 45.707 45.100 0.192 0.000 0.771 145 G HN 0.307 nan 8.290 nan 0.000 0.545 146 L N 0.593 121.905 121.223 0.149 0.000 2.017 146 L HA -0.017 4.346 4.340 0.038 0.000 0.208 146 L C 3.172 180.077 176.870 0.057 0.000 1.073 146 L CA 0.995 55.855 54.840 0.032 0.000 0.745 146 L CB -0.833 41.160 42.059 -0.110 0.000 0.894 146 L HN 0.121 nan 8.230 nan 0.000 0.432 147 V N -0.548 119.399 119.914 0.054 0.000 2.343 147 V HA -0.299 3.844 4.120 0.038 0.000 0.247 147 V C 2.663 178.789 176.094 0.053 0.000 1.051 147 V CA 1.593 63.923 62.300 0.049 0.000 1.036 147 V CB -0.625 31.221 31.823 0.038 0.000 0.654 147 V HN 0.429 nan 8.190 nan 0.000 0.451 148 R N 0.437 120.968 120.500 0.051 0.000 2.083 148 R HA -0.173 4.190 4.340 0.038 0.000 0.237 148 R C 2.462 178.773 176.300 0.018 0.000 1.137 148 R CA 2.168 58.289 56.100 0.035 0.000 0.951 148 R CB -0.745 29.571 30.300 0.027 0.000 0.851 148 R HN 0.761 nan 8.270 nan 0.000 0.434 149 T N -1.149 113.400 114.554 -0.009 0.000 2.976 149 T HA 0.022 4.395 4.350 0.038 0.000 0.257 149 T C 1.869 176.676 174.700 0.178 0.000 1.051 149 T CA 0.177 62.233 62.100 -0.074 0.000 1.141 149 T CB -0.112 68.541 68.868 -0.359 0.000 0.881 149 T HN -0.063 nan 8.240 nan 0.000 0.461 150 L N 2.015 123.348 121.223 0.184 0.000 2.046 150 L HA 0.081 4.444 4.340 0.038 0.000 0.208 150 L C 2.966 179.932 176.870 0.159 0.000 1.077 150 L CA 1.399 56.355 54.840 0.193 0.000 0.747 150 L CB -1.454 40.678 42.059 0.123 0.000 0.896 150 L HN 0.394 nan 8.230 nan 0.000 0.432 151 S N -0.919 114.853 115.700 0.120 0.000 2.400 151 S HA -0.180 4.313 4.470 0.038 0.000 0.232 151 S C 2.103 176.787 174.600 0.139 0.000 1.025 151 S CA 1.153 59.417 58.200 0.106 0.000 0.993 151 S CB -0.144 63.099 63.200 0.072 0.000 0.808 151 S HN 0.469 nan 8.310 nan 0.000 0.478 152 A N 1.218 124.141 122.820 0.172 0.000 2.067 152 A HA 0.129 4.472 4.320 0.038 0.000 0.219 152 A C 1.831 179.542 177.584 0.212 0.000 1.158 152 A CA 1.279 53.435 52.037 0.199 0.000 0.661 152 A CB -0.608 18.544 19.000 0.252 0.000 0.801 152 A HN 0.863 nan 8.150 nan 0.000 0.452 153 I N -4.991 115.715 120.570 0.227 0.000 3.947 153 I HA 0.352 4.545 4.170 0.038 0.000 0.327 153 I C 1.453 177.747 176.117 0.296 0.000 1.519 153 I CA -0.178 61.277 61.300 0.259 0.000 1.122 153 I CB 0.072 38.142 38.000 0.118 0.000 1.146 153 I HN 0.144 nan 8.210 nan 0.000 0.442 154 R N 1.913 122.534 120.500 0.201 0.000 2.113 154 R HA -0.237 4.126 4.340 0.038 0.000 0.244 154 R C 1.821 178.185 176.300 0.107 0.000 1.142 154 R CA 2.335 58.517 56.100 0.137 0.000 0.953 154 R CB -0.066 30.290 30.300 0.093 0.000 0.860 154 R HN 0.352 nan 8.270 nan 0.000 0.438 155 E N -0.683 119.556 120.200 0.065 0.000 2.267 155 E HA -0.188 4.185 4.350 0.038 0.000 0.197 155 E C 1.021 177.504 176.600 -0.195 0.000 0.998 155 E CA 1.338 57.670 56.400 -0.113 0.000 0.830 155 E CB -0.060 29.480 29.700 -0.268 0.000 0.751 155 E HN 0.543 nan 8.360 nan 0.000 0.491 156 Y N -1.331 118.982 120.300 0.022 0.000 2.462 156 Y HA 0.424 4.999 4.550 0.041 0.000 0.261 156 Y C 0.477 176.391 175.900 0.023 0.000 1.146 156 Y CA 0.107 58.216 58.100 0.015 0.000 1.283 156 Y CB 0.196 38.656 38.460 0.001 0.000 1.090 156 Y HN -0.101 nan 8.280 nan 0.000 0.526 157 A N 0.260 123.182 122.820 0.171 0.000 2.276 157 A HA 0.281 4.624 4.320 0.038 0.000 0.300 157 A C 0.306 177.947 177.584 0.096 0.000 1.235 157 A CA -0.274 51.836 52.037 0.122 0.000 0.867 157 A CB 0.296 19.361 19.000 0.108 0.000 1.137 157 A HN 0.265 nan 8.150 nan 0.000 0.527 158 D N 0.361 120.825 120.400 0.107 0.000 2.323 158 D HA 0.136 4.799 4.640 0.038 0.000 0.218 158 D C -0.368 176.049 176.300 0.195 0.000 0.973 158 D CA 1.319 55.390 54.000 0.118 0.000 0.890 158 D CB 0.150 41.012 40.800 0.103 0.000 1.011 158 D HN 0.560 nan 8.370 nan 0.000 0.499 159 Y N -0.564 119.757 120.300 0.035 0.000 2.565 159 Y HA 0.424 4.998 4.550 0.039 0.000 0.330 159 Y C -2.024 173.904 175.900 0.046 0.000 1.150 159 Y CA -1.124 56.999 58.100 0.039 0.000 1.055 159 Y CB 1.233 39.711 38.460 0.030 0.000 1.337 159 Y HN -0.227 nan 8.280 nan 0.000 0.457 160 V N 6.429 125.898 119.914 -0.741 0.000 2.841 160 V HA 0.646 4.789 4.120 0.038 0.000 0.310 160 V C -2.531 173.161 176.094 -0.670 0.000 1.090 160 V CA -0.523 61.468 62.300 -0.515 0.000 0.930 160 V CB 1.963 33.653 31.823 -0.221 0.000 1.014 160 V HN 0.781 nan 8.190 nan 0.000 0.425 161 Y N 5.567 125.604 120.300 -0.439 0.000 2.338 161 Y HA 0.856 5.429 4.550 0.039 0.000 0.333 161 Y C -0.278 175.534 175.900 -0.148 0.000 0.968 161 Y CA -0.324 57.629 58.100 -0.245 0.000 1.123 161 Y CB 1.621 40.064 38.460 -0.029 0.000 1.165 161 Y HN 1.068 nan 8.280 nan 0.000 0.452 162 A N 5.577 128.000 122.820 -0.662 0.000 2.356 162 A HA 0.763 5.106 4.320 0.038 0.000 0.310 162 A C -1.831 175.371 177.584 -0.636 0.000 1.075 162 A CA -0.708 50.981 52.037 -0.580 0.000 0.746 162 A CB 1.223 19.966 19.000 -0.428 0.000 1.221 162 A HN 0.530 nan 8.150 nan 0.000 0.443 163 V N 4.130 123.768 119.914 -0.460 0.000 2.394 163 V HA 0.352 4.495 4.120 0.038 0.000 0.282 163 V C -0.239 175.782 176.094 -0.122 0.000 1.031 163 V CA -0.454 61.706 62.300 -0.234 0.000 0.881 163 V CB 1.404 33.165 31.823 -0.103 0.000 0.982 163 V HN 0.865 nan 8.190 nan 0.000 0.451 164 M N 6.326 125.863 119.600 -0.106 0.000 2.077 164 M HA 0.473 4.976 4.480 0.038 0.000 0.348 164 M C -0.485 175.860 176.300 0.075 0.000 1.252 164 M CA -0.026 55.217 55.300 -0.096 0.000 1.096 164 M CB 0.687 33.023 32.600 -0.440 0.000 1.568 164 M HN 0.406 nan 8.290 nan 0.000 0.456 165 I N 4.795 125.425 120.570 0.099 0.000 2.310 165 I HA 0.281 4.474 4.170 0.038 0.000 0.287 165 I C 0.298 176.510 176.117 0.158 0.000 1.073 165 I CA -0.382 60.989 61.300 0.120 0.000 1.216 165 I CB 0.352 38.382 38.000 0.049 0.000 1.415 165 I HN 0.530 nan 8.210 nan 0.000 0.480 166 R N 4.628 125.235 120.500 0.178 0.000 2.457 166 R HA 0.486 4.849 4.340 0.038 0.000 0.284 166 R C -0.067 176.437 176.300 0.341 0.000 1.024 166 R CA -0.975 55.331 56.100 0.343 0.000 1.025 166 R CB 0.971 31.338 30.300 0.112 0.000 1.063 166 R HN 0.479 nan 8.270 nan 0.000 0.493 167 R N 1.078 121.803 120.500 0.375 0.000 2.641 167 R HA 0.224 4.587 4.340 0.038 0.000 0.269 167 R C 0.478 176.861 176.300 0.139 0.000 1.074 167 R CA 0.277 56.448 56.100 0.119 0.000 1.133 167 R CB 0.189 30.456 30.300 -0.054 0.000 1.029 167 R HN 0.708 nan 8.270 nan 0.000 0.488 168 A N 1.207 124.081 122.820 0.089 0.000 1.929 168 A HA 0.374 4.717 4.320 0.038 0.000 0.216 168 A C 0.697 178.320 177.584 0.065 0.000 1.176 168 A CA 1.202 53.287 52.037 0.081 0.000 0.628 168 A CB -0.363 18.674 19.000 0.062 0.000 0.816 168 A HN 1.038 nan 8.150 nan 0.000 0.444 169 A N -0.795 122.051 122.820 0.042 0.000 2.594 169 A HA 0.531 4.874 4.320 0.038 0.000 0.296 169 A C -1.717 175.870 177.584 0.005 0.000 1.061 169 A CA -0.756 51.298 52.037 0.028 0.000 0.689 169 A CB 0.516 19.533 19.000 0.027 0.000 1.280 169 A HN 0.072 nan 8.150 nan 0.000 0.406 170 D N 1.668 122.064 120.400 -0.007 0.000 2.378 170 D HA 0.239 4.902 4.640 0.038 0.000 0.238 170 D C -1.435 174.865 176.300 0.001 0.000 1.180 170 D CA -0.980 53.006 54.000 -0.023 0.000 0.895 170 D CB 0.650 41.426 40.800 -0.041 0.000 1.192 170 D HN 0.177 nan 8.370 nan 0.000 0.438 171 P HA -0.140 nan 4.420 nan 0.000 0.217 171 P C 0.834 178.156 177.300 0.038 0.000 1.148 171 P CA 1.185 64.303 63.100 0.029 0.000 0.828 171 P CB 0.258 31.984 31.700 0.045 0.000 0.783 172 N N -1.166 117.556 118.700 0.038 0.000 2.398 172 N HA -0.059 4.704 4.740 0.038 0.000 0.188 172 N C -0.285 175.254 175.510 0.050 0.000 1.122 172 N CA 0.244 53.331 53.050 0.060 0.000 0.866 172 N CB -0.423 38.106 38.487 0.070 0.000 0.970 172 N HN -0.091 nan 8.380 nan 0.000 0.462 173 D N -0.427 119.991 120.400 0.030 0.000 2.443 173 D HA 0.142 4.805 4.640 0.038 0.000 0.221 173 D C 0.155 176.472 176.300 0.028 0.000 1.097 173 D CA -0.140 53.875 54.000 0.026 0.000 0.865 173 D CB 0.643 41.452 40.800 0.015 0.000 1.034 173 D HN 0.195 nan 8.370 nan 0.000 0.511 174 T N 0.316 114.889 114.554 0.032 0.000 3.134 174 T HA 0.214 4.587 4.350 0.038 0.000 0.260 174 T C 0.726 175.441 174.700 0.025 0.000 1.027 174 T CA -0.338 61.778 62.100 0.028 0.000 0.913 174 T CB -0.033 68.852 68.868 0.029 0.000 1.046 174 T HN 0.256 nan 8.240 nan 0.000 0.553 175 K N 1.128 121.543 120.400 0.024 0.000 2.726 175 K HA 0.365 4.708 4.320 0.038 0.000 0.209 175 K C 0.046 176.658 176.600 0.022 0.000 1.082 175 K CA -0.363 55.937 56.287 0.022 0.000 1.081 175 K CB 0.851 33.363 32.500 0.021 0.000 0.830 175 K HN 0.154 nan 8.250 nan 0.000 0.470 176 R N 0.256 120.770 120.500 0.023 0.000 2.604 176 R HA 0.369 4.732 4.340 0.038 0.000 0.281 176 R C -0.550 175.767 176.300 0.028 0.000 1.020 176 R CA -0.529 55.587 56.100 0.026 0.000 0.899 176 R CB 1.668 31.985 30.300 0.028 0.000 1.205 176 R HN 0.256 nan 8.270 nan 0.000 0.450 177 G N 2.320 111.138 108.800 0.029 0.000 2.583 177 G HA2 0.523 4.506 3.960 0.038 0.000 0.280 177 G HA3 0.523 4.506 3.960 0.038 0.000 0.280 177 G C -2.367 172.556 174.900 0.038 0.000 1.376 177 G CA -0.924 44.194 45.100 0.031 0.000 1.043 177 G HN 0.490 nan 8.290 nan 0.000 0.538 178 P HA 0.301 nan 4.420 nan 0.000 0.288 178 P C 0.659 177.978 177.300 0.033 0.000 1.267 178 P CA -0.540 62.581 63.100 0.036 0.000 0.815 178 P CB 1.976 33.701 31.700 0.041 0.000 0.989 179 I N 1.371 121.957 120.570 0.027 0.000 2.286 179 I HA -0.105 4.088 4.170 0.038 0.000 0.245 179 I C 0.923 177.053 176.117 0.023 0.000 1.104 179 I CA 1.688 63.002 61.300 0.023 0.000 1.397 179 I CB -1.189 36.822 38.000 0.019 0.000 1.072 179 I HN 0.469 nan 8.210 nan 0.000 0.417 180 N N 0.918 119.632 118.700 0.023 0.000 2.722 180 N HA 0.532 5.295 4.740 0.038 0.000 0.242 180 N C -1.254 174.271 175.510 0.025 0.000 1.398 180 N CA 0.112 53.175 53.050 0.022 0.000 0.755 180 N CB 0.852 39.349 38.487 0.017 0.000 1.268 180 N HN 0.223 nan 8.380 nan 0.000 0.522 181 A N 1.224 124.063 122.820 0.032 0.000 2.544 181 A HA 0.573 4.916 4.320 0.038 0.000 0.291 181 A C -1.747 175.868 177.584 0.051 0.000 1.055 181 A CA -0.608 51.452 52.037 0.038 0.000 0.651 181 A CB 0.597 19.621 19.000 0.039 0.000 1.296 181 A HN 0.245 nan 8.150 nan 0.000 0.431 182 I N 1.163 121.771 120.570 0.063 0.000 2.389 182 I HA 0.395 4.588 4.170 0.038 0.000 0.288 182 I C -0.036 176.155 176.117 0.123 0.000 0.999 182 I CA -0.371 60.986 61.300 0.095 0.000 1.129 182 I CB 1.858 39.909 38.000 0.085 0.000 1.288 182 I HN 0.632 nan 8.210 nan 0.000 0.444 183 K N 9.230 129.711 120.400 0.134 0.000 2.316 183 K HA 0.499 4.842 4.320 0.038 0.000 0.267 183 K C -2.614 174.055 176.600 0.115 0.000 1.025 183 K CA -1.552 54.799 56.287 0.107 0.000 0.896 183 K CB 1.390 33.934 32.500 0.072 0.000 1.124 183 K HN 0.224 nan 8.250 nan 0.000 0.451 184 P HA 0.155 nan 4.420 nan 0.000 0.284 184 P C -0.946 176.234 177.300 -0.200 0.000 1.258 184 P CA -0.498 62.521 63.100 -0.134 0.000 0.824 184 P CB 1.423 33.101 31.700 -0.037 0.000 1.038 185 T N 1.414 115.753 114.554 -0.359 0.000 2.727 185 T HA 0.153 4.526 4.350 0.038 0.000 0.298 185 T C 1.493 176.078 174.700 -0.191 0.000 0.942 185 T CA -0.352 61.628 62.100 -0.200 0.000 0.997 185 T CB 0.194 68.961 68.868 -0.167 0.000 0.917 185 T HN 0.280 nan 8.240 nan 0.000 0.487 186 V N 1.115 120.968 119.914 -0.101 0.000 2.970 186 V HA 0.094 4.237 4.120 0.038 0.000 0.260 186 V C 0.676 176.744 176.094 -0.043 0.000 1.100 186 V CA 0.685 62.947 62.300 -0.064 0.000 1.122 186 V CB -0.600 31.206 31.823 -0.028 0.000 0.721 186 V HN 0.567 nan 8.190 nan 0.000 0.483 187 E N 1.307 121.482 120.200 -0.041 0.000 2.299 187 E HA 0.478 4.851 4.350 0.038 0.000 0.272 187 E C -0.576 176.016 176.600 -0.015 0.000 1.043 187 E CA 0.124 56.513 56.400 -0.018 0.000 0.895 187 E CB 1.360 31.055 29.700 -0.009 0.000 1.011 187 E HN 0.360 nan 8.360 nan 0.000 0.432 188 V N 6.092 126.009 119.914 0.006 0.000 2.407 188 V HA 0.407 4.550 4.120 0.038 0.000 0.291 188 V C -1.624 174.494 176.094 0.041 0.000 1.018 188 V CA -1.481 60.837 62.300 0.030 0.000 0.842 188 V CB 1.163 33.012 31.823 0.044 0.000 0.996 188 V HN 0.711 nan 8.190 nan 0.000 0.426 189 P HA 0.472 nan 4.420 nan 0.000 0.281 189 P C -0.055 177.261 177.300 0.026 0.000 1.281 189 P CA -0.356 62.776 63.100 0.053 0.000 0.811 189 P CB 1.363 33.105 31.700 0.070 0.000 1.154 190 S N -0.478 115.234 115.700 0.021 0.000 2.626 190 S HA 0.011 4.504 4.470 0.038 0.000 0.257 190 S C 1.383 175.969 174.600 -0.023 0.000 1.288 190 S CA 0.307 58.523 58.200 0.028 0.000 0.980 190 S CB -0.282 62.995 63.200 0.129 0.000 0.975 190 S HN 0.749 nan 8.310 nan 0.000 0.577 191 H N -0.502 118.502 119.070 -0.109 0.000 2.521 191 H HA -0.015 4.564 4.556 0.039 0.000 0.286 191 H C 1.532 176.724 175.328 -0.227 0.000 1.034 191 H CA 1.810 57.744 56.048 -0.190 0.000 1.278 191 H CB -0.690 28.920 29.762 -0.254 0.000 1.386 191 H HN 0.723 nan 8.280 nan 0.000 0.567 192 H N 0.200 118.875 119.070 -0.659 0.000 2.321 192 H HA -0.069 4.510 4.556 0.039 0.000 0.300 192 H C 2.471 177.680 175.328 -0.199 0.000 1.087 192 H CA 1.295 57.048 56.048 -0.492 0.000 1.319 192 H CB -0.651 28.831 29.762 -0.467 0.000 1.379 192 H HN 0.619 nan 8.280 nan 0.000 0.501 193 G N 2.400 111.179 108.800 -0.035 0.000 2.511 193 G HA2 -0.212 3.771 3.960 0.038 0.000 0.216 193 G HA3 -0.212 3.771 3.960 0.038 0.000 0.216 193 G C -0.532 174.366 174.900 -0.003 0.000 1.218 193 G CA 0.980 46.067 45.100 -0.022 0.000 0.788 193 G HN 0.386 nan 8.290 nan 0.000 0.560 194 P HA -0.064 nan 4.420 nan 0.000 0.218 194 P C 0.870 178.187 177.300 0.029 0.000 1.148 194 P CA 1.367 64.480 63.100 0.022 0.000 0.822 194 P CB 0.034 31.749 31.700 0.026 0.000 0.784 195 D N -0.386 120.038 120.400 0.041 0.000 2.144 195 D HA -0.091 4.572 4.640 0.038 0.000 0.199 195 D C 2.097 178.424 176.300 0.046 0.000 0.984 195 D CA 0.747 54.785 54.000 0.063 0.000 0.834 195 D CB -0.613 40.263 40.800 0.126 0.000 0.955 195 D HN -0.043 nan 8.370 nan 0.000 0.465 196 V N 0.900 120.830 119.914 0.026 0.000 2.343 196 V HA -0.237 3.906 4.120 0.038 0.000 0.247 196 V C 2.229 178.337 176.094 0.023 0.000 1.051 196 V CA 1.539 63.852 62.300 0.021 0.000 1.036 196 V CB -0.467 31.355 31.823 -0.002 0.000 0.654 196 V HN 0.258 nan 8.190 nan 0.000 0.451 197 Q N 0.087 119.899 119.800 0.021 0.000 2.437 197 Q HA -0.137 4.226 4.340 0.038 0.000 0.210 197 Q C 2.045 178.060 176.000 0.025 0.000 0.972 197 Q CA 1.578 57.395 55.803 0.022 0.000 0.903 197 Q CB -0.315 28.437 28.738 0.023 0.000 0.967 197 Q HN 0.854 nan 8.270 nan 0.000 0.486 198 T N -3.881 110.691 114.554 0.029 0.000 3.113 198 T HA 0.095 4.468 4.350 0.038 0.000 0.256 198 T C 1.507 176.227 174.700 0.033 0.000 1.131 198 T CA 0.219 62.338 62.100 0.031 0.000 1.074 198 T CB 0.281 69.171 68.868 0.037 0.000 0.944 198 T HN 0.016 nan 8.240 nan 0.000 0.516 199 V N 0.869 120.800 119.914 0.029 0.000 2.911 199 V HA 0.461 4.604 4.120 0.038 0.000 0.237 199 V C 0.817 176.916 176.094 0.008 0.000 1.156 199 V CA 0.178 62.489 62.300 0.018 0.000 1.180 199 V CB 0.315 32.148 31.823 0.018 0.000 0.932 199 V HN 0.699 nan 8.190 nan 0.000 0.483 200 I N -0.733 119.846 120.570 0.015 0.000 2.689 200 I HA 0.621 4.814 4.170 0.038 0.000 0.299 200 I C -2.957 173.174 176.117 0.022 0.000 1.059 200 I CA -2.548 58.763 61.300 0.017 0.000 1.055 200 I CB 2.545 40.559 38.000 0.023 0.000 1.243 200 I HN -0.012 nan 8.210 nan 0.000 0.425 201 P HA 0.470 nan 4.420 nan 0.000 0.281 201 P C -0.909 176.410 177.300 0.031 0.000 1.286 201 P CA 0.078 63.193 63.100 0.026 0.000 0.772 201 P CB 1.617 33.331 31.700 0.023 0.000 0.862 202 I N 2.680 123.270 120.570 0.032 0.000 2.800 202 I HA 0.220 4.413 4.170 0.038 0.000 0.294 202 I C -1.296 174.845 176.117 0.040 0.000 1.538 202 I CA -0.832 60.490 61.300 0.036 0.000 1.010 202 I CB 2.310 40.327 38.000 0.029 0.000 1.381 202 I HN 0.063 nan 8.210 nan 0.000 0.462 203 N N 7.284 126.021 118.700 0.061 0.000 2.415 203 N HA 0.496 5.259 4.740 0.038 0.000 0.246 203 N C -1.024 174.497 175.510 0.019 0.000 1.078 203 N CA 0.142 53.257 53.050 0.108 0.000 0.942 203 N CB 1.273 39.888 38.487 0.212 0.000 1.140 203 N HN 0.486 nan 8.380 nan 0.000 0.501 204 I N 0.691 121.258 120.570 -0.004 0.000 2.722 204 I HA 0.318 4.511 4.170 0.038 0.000 0.295 204 I C -1.160 174.940 176.117 -0.029 0.000 1.161 204 I CA -0.620 60.603 61.300 -0.128 0.000 1.032 204 I CB 2.023 39.961 38.000 -0.104 0.000 1.244 204 I HN 0.274 nan 8.210 nan 0.000 0.421 205 E N 4.611 124.781 120.200 -0.049 0.000 2.293 205 E HA 0.528 4.901 4.350 0.038 0.000 0.270 205 E C -1.375 175.262 176.600 0.062 0.000 0.879 205 E CA -0.783 55.681 56.400 0.107 0.000 0.756 205 E CB 2.537 32.412 29.700 0.293 0.000 1.208 205 E HN 0.647 nan 8.360 nan 0.000 0.428 206 T N -0.542 114.028 114.554 0.028 0.000 2.896 206 T HA 0.752 5.125 4.350 0.038 0.000 0.297 206 T C -0.385 174.301 174.700 -0.022 0.000 1.108 206 T CA -0.886 61.155 62.100 -0.099 0.000 1.004 206 T CB 1.364 70.146 68.868 -0.144 0.000 1.159 206 T HN 0.352 nan 8.240 nan 0.000 0.499 207 M N 1.248 120.793 119.600 -0.092 0.000 2.446 207 M HA 0.722 5.225 4.480 0.038 0.000 0.294 207 M C -0.897 175.333 176.300 -0.116 0.000 1.158 207 M CA -0.843 54.430 55.300 -0.046 0.000 0.899 207 M CB 2.603 35.275 32.600 0.120 0.000 1.687 207 M HN 1.053 nan 8.290 nan 0.000 0.455 208 A N 2.138 124.797 122.820 -0.269 0.000 2.423 208 A HA 1.017 5.360 4.320 0.038 0.000 0.304 208 A C -1.739 175.528 177.584 -0.528 0.000 1.104 208 A CA -0.456 51.447 52.037 -0.223 0.000 0.757 208 A CB 1.273 20.202 19.000 -0.118 0.000 1.313 208 A HN 0.688 nan 8.150 nan 0.000 0.423 209 F N -0.541 119.398 119.950 -0.019 0.000 2.631 209 F HA 0.584 5.135 4.527 0.039 0.000 0.308 209 F C -0.339 175.477 175.800 0.026 0.000 1.097 209 F CA -0.771 57.236 58.000 0.011 0.000 0.952 209 F CB 2.280 41.285 39.000 0.008 0.000 1.307 209 F HN 0.339 nan 8.300 nan 0.000 0.450 210 V N 2.936 122.985 119.914 0.224 0.000 2.495 210 V HA 0.786 4.929 4.120 0.038 0.000 0.298 210 V C -0.707 175.474 176.094 0.145 0.000 1.031 210 V CA -0.745 61.652 62.300 0.161 0.000 0.871 210 V CB 1.848 33.742 31.823 0.118 0.000 0.988 210 V HN 0.687 nan 8.190 nan 0.000 0.432 211 V N 3.135 123.121 119.914 0.120 0.000 3.126 211 V HA 0.740 4.883 4.120 0.038 0.000 0.314 211 V C -2.853 173.282 176.094 0.068 0.000 1.138 211 V CA -2.882 59.468 62.300 0.083 0.000 1.034 211 V CB 2.208 34.069 31.823 0.063 0.000 1.075 211 V HN 0.651 nan 8.190 nan 0.000 0.442 212 P HA 0.380 nan 4.420 nan 0.000 0.244 212 P C -0.499 176.821 177.300 0.034 0.000 1.769 212 P CA 0.503 63.627 63.100 0.040 0.000 1.102 212 P CB -0.062 31.657 31.700 0.032 0.000 1.937 213 T N -0.090 114.486 114.554 0.037 0.000 2.843 213 T HA 0.475 4.848 4.350 0.038 0.000 0.302 213 T C 0.782 175.494 174.700 0.019 0.000 1.232 213 T CA -0.236 61.881 62.100 0.027 0.000 1.009 213 T CB 1.268 70.153 68.868 0.029 0.000 1.254 213 T HN 0.165 nan 8.240 nan 0.000 0.504 214 T N 0.893 115.452 114.554 0.009 0.000 2.975 214 T HA 0.213 4.587 4.350 0.038 0.000 0.261 214 T C 1.622 176.311 174.700 -0.018 0.000 0.984 214 T CA -0.131 61.967 62.100 -0.004 0.000 0.911 214 T CB -0.012 68.862 68.868 0.010 0.000 1.127 214 T HN 0.284 nan 8.240 nan 0.000 0.514 215 L N 1.249 122.469 121.223 -0.004 0.000 1.948 215 L HA 0.399 4.762 4.340 0.038 0.000 0.212 215 L C 1.134 178.002 176.870 -0.003 0.000 1.074 215 L CA 1.726 56.572 54.840 0.010 0.000 0.753 215 L CB -0.606 41.462 42.059 0.016 0.000 0.888 215 L HN 0.441 nan 8.230 nan 0.000 0.432 216 M N -3.270 116.301 119.600 -0.049 0.000 2.755 216 M HA 0.345 4.848 4.480 0.038 0.000 0.273 216 M C -0.975 175.245 176.300 -0.134 0.000 1.278 216 M CA -0.815 54.423 55.300 -0.104 0.000 0.819 216 M CB 1.991 34.573 32.600 -0.030 0.000 1.694 216 M HN -0.091 nan 8.290 nan 0.000 0.460 217 H N -0.097 118.963 119.070 -0.017 0.000 2.517 217 H HA 0.766 5.345 4.556 0.038 0.000 0.346 217 H C -1.121 174.157 175.328 -0.083 0.000 1.222 217 H CA -0.581 55.447 56.048 -0.034 0.000 1.314 217 H CB 1.892 31.625 29.762 -0.049 0.000 1.609 217 H HN 0.297 nan 8.280 nan 0.000 0.571 218 V N 1.194 121.160 119.914 0.087 0.000 2.789 218 V HA 0.220 4.363 4.120 0.038 0.000 0.311 218 V C -0.724 175.402 176.094 0.053 0.000 1.073 218 V CA -0.674 61.652 62.300 0.043 0.000 0.921 218 V CB 2.119 34.008 31.823 0.109 0.000 1.009 218 V HN 0.784 nan 8.190 nan 0.000 0.426 219 H N 1.284 120.388 119.070 0.056 0.000 2.489 219 H HA 0.504 5.084 4.556 0.039 0.000 0.343 219 H C -0.475 174.813 175.328 -0.066 0.000 1.086 219 H CA -0.473 55.549 56.048 -0.043 0.000 1.198 219 H CB 1.892 31.608 29.762 -0.076 0.000 1.490 219 H HN 0.555 nan 8.280 nan 0.000 0.504 220 S N 3.294 118.998 115.700 0.007 0.000 2.423 220 S HA 0.328 4.821 4.470 0.038 0.000 0.317 220 S C -0.597 173.915 174.600 -0.147 0.000 1.065 220 S CA -0.720 57.448 58.200 -0.053 0.000 1.111 220 S CB -0.103 63.071 63.200 -0.044 0.000 0.968 220 S HN 0.362 nan 8.310 nan 0.000 0.474 221 V N 6.494 126.271 119.914 -0.227 0.000 2.459 221 V HA 0.621 4.764 4.120 0.038 0.000 0.295 221 V C -0.014 175.984 176.094 -0.160 0.000 1.029 221 V CA -0.753 61.337 62.300 -0.351 0.000 0.874 221 V CB 1.732 33.043 31.823 -0.853 0.000 0.985 221 V HN 0.808 nan 8.190 nan 0.000 0.438 222 M N 5.551 125.091 119.600 -0.101 0.000 2.259 222 M HA 0.632 5.135 4.480 0.038 0.000 0.304 222 M C -1.901 174.327 176.300 -0.120 0.000 1.019 222 M CA -0.435 54.810 55.300 -0.092 0.000 0.922 222 M CB 1.768 34.440 32.600 0.119 0.000 1.600 222 M HN 0.469 nan 8.290 nan 0.000 0.433 223 V N 4.881 124.695 119.914 -0.167 0.000 2.531 223 V HA 0.398 4.541 4.120 0.038 0.000 0.301 223 V C -0.348 175.709 176.094 -0.061 0.000 1.034 223 V CA -0.785 61.475 62.300 -0.067 0.000 0.865 223 V CB 2.024 33.858 31.823 0.019 0.000 0.995 223 V HN 0.759 nan 8.190 nan 0.000 0.424 224 E N 4.576 124.801 120.200 0.042 0.000 2.152 224 E HA 0.314 4.687 4.350 0.038 0.000 0.285 224 E C -1.018 175.621 176.600 0.065 0.000 1.043 224 E CA -0.775 55.660 56.400 0.059 0.000 0.839 224 E CB 1.150 30.935 29.700 0.141 0.000 1.069 224 E HN 0.289 nan 8.360 nan 0.000 0.399 225 L N 3.945 125.194 121.223 0.042 0.000 2.360 225 L HA 0.046 4.409 4.340 0.038 0.000 0.276 225 L C 0.965 177.878 176.870 0.071 0.000 1.121 225 L CA 0.275 55.158 54.840 0.071 0.000 0.845 225 L CB 0.319 42.415 42.059 0.062 0.000 1.143 225 L HN 0.522 nan 8.230 nan 0.000 0.452 226 K N 1.367 121.814 120.400 0.079 0.000 2.455 226 K HA 0.344 4.687 4.320 0.038 0.000 0.206 226 K C -0.055 176.571 176.600 0.043 0.000 1.027 226 K CA -0.306 56.013 56.287 0.052 0.000 1.113 226 K CB 0.533 33.058 32.500 0.043 0.000 0.850 226 K HN 0.383 nan 8.250 nan 0.000 0.503 227 K N 1.197 121.642 120.400 0.076 0.000 2.569 227 K HA 0.255 4.598 4.320 0.038 0.000 0.259 227 K C -2.832 173.865 176.600 0.162 0.000 0.932 227 K CA -1.740 54.592 56.287 0.075 0.000 0.833 227 K CB 1.355 33.846 32.500 -0.015 0.000 1.340 227 K HN -0.113 nan 8.250 nan 0.000 0.429 228 P HA -0.012 nan 4.420 nan 0.000 0.266 228 P C -1.149 176.253 177.300 0.171 0.000 1.180 228 P CA -0.058 63.112 63.100 0.117 0.000 0.765 228 P CB 0.509 32.258 31.700 0.081 0.000 0.806 229 L N 1.742 122.997 121.223 0.053 0.000 2.735 229 L HA 0.343 4.706 4.340 0.038 0.000 0.258 229 L C -0.380 176.436 176.870 -0.089 0.000 0.920 229 L CA 0.000 54.794 54.840 -0.077 0.000 0.958 229 L CB 1.549 43.477 42.059 -0.220 0.000 1.499 229 L HN 0.660 nan 8.230 nan 0.000 0.441 230 T N 0.010 114.499 114.554 -0.110 0.000 2.923 230 T HA 0.399 4.772 4.350 0.038 0.000 0.281 230 T C 0.856 175.487 174.700 -0.115 0.000 0.995 230 T CA -0.015 62.037 62.100 -0.081 0.000 0.985 230 T CB 1.549 70.384 68.868 -0.056 0.000 1.114 230 T HN 0.784 nan 8.240 nan 0.000 0.548 231 K N 0.076 120.431 120.400 -0.073 0.000 2.057 231 K HA -0.150 4.193 4.320 0.038 0.000 0.207 231 K C 1.551 178.087 176.600 -0.107 0.000 1.049 231 K CA 1.811 58.053 56.287 -0.074 0.000 0.931 231 K CB -0.306 32.180 32.500 -0.023 0.000 0.714 231 K HN 0.623 nan 8.250 nan 0.000 0.440 232 D N 0.855 121.203 120.400 -0.087 0.000 2.144 232 D HA -0.138 4.525 4.640 0.038 0.000 0.200 232 D C 1.417 177.638 176.300 -0.131 0.000 0.978 232 D CA 0.985 54.931 54.000 -0.089 0.000 0.833 232 D CB -0.101 40.664 40.800 -0.058 0.000 0.961 232 D HN 0.275 nan 8.370 nan 0.000 0.470 233 D N 0.717 121.025 120.400 -0.153 0.000 2.123 233 D HA -0.113 4.551 4.640 0.038 0.000 0.196 233 D C 2.341 178.463 176.300 -0.297 0.000 0.992 233 D CA 0.455 54.337 54.000 -0.196 0.000 0.833 233 D CB -0.284 40.386 40.800 -0.217 0.000 0.954 233 D HN 0.077 nan 8.370 nan 0.000 0.455 234 V N 1.442 121.135 119.914 -0.369 0.000 2.358 234 V HA -0.211 3.932 4.120 0.038 0.000 0.246 234 V C 2.508 178.234 176.094 -0.614 0.000 1.047 234 V CA 1.545 63.483 62.300 -0.603 0.000 1.035 234 V CB -0.551 30.905 31.823 -0.612 0.000 0.658 234 V HN 0.238 nan 8.190 nan 0.000 0.452 235 I N -0.923 119.448 120.570 -0.332 0.000 2.394 235 I HA -0.127 4.066 4.170 0.038 0.000 0.251 235 I C 1.837 177.880 176.117 -0.123 0.000 1.136 235 I CA 1.737 62.928 61.300 -0.183 0.000 1.425 235 I CB -0.755 37.197 38.000 -0.081 0.000 1.079 235 I HN 0.124 nan 8.210 nan 0.000 0.425 236 D N 1.556 121.871 120.400 -0.142 0.000 2.097 236 D HA -0.104 4.559 4.640 0.038 0.000 0.195 236 D C 2.297 178.551 176.300 -0.077 0.000 0.989 236 D CA 1.802 55.746 54.000 -0.093 0.000 0.827 236 D CB -0.234 40.511 40.800 -0.093 0.000 0.966 236 D HN 0.474 nan 8.370 nan 0.000 0.456 237 I N 0.021 120.509 120.570 -0.138 0.000 2.179 237 I HA -0.250 3.943 4.170 0.038 0.000 0.242 237 I C 2.314 178.492 176.117 0.102 0.000 1.088 237 I CA 0.938 62.197 61.300 -0.068 0.000 1.357 237 I CB -0.308 37.590 38.000 -0.168 0.000 1.051 237 I HN -0.021 nan 8.210 nan 0.000 0.409 238 F N 0.730 120.621 119.950 -0.099 0.000 2.171 238 F HA -0.240 4.307 4.527 0.033 0.000 0.300 238 F C 2.620 178.376 175.800 -0.075 0.000 1.090 238 F CA 0.691 58.634 58.000 -0.094 0.000 1.293 238 F CB -0.186 38.734 39.000 -0.134 0.000 1.013 238 F HN 0.104 nan 8.300 nan 0.000 0.486 239 E N 0.818 121.087 120.200 0.114 0.000 2.209 239 E HA -0.192 4.181 4.350 0.038 0.000 0.196 239 E C 1.077 177.684 176.600 0.013 0.000 0.993 239 E CA 1.100 57.516 56.400 0.027 0.000 0.819 239 E CB -0.262 29.432 29.700 -0.009 0.000 0.745 239 E HN 0.145 nan 8.360 nan 0.000 0.477 240 N N -0.150 118.566 118.700 0.027 0.000 2.275 240 N HA 0.073 4.836 4.740 0.038 0.000 0.236 240 N C -0.996 174.531 175.510 0.028 0.000 1.154 240 N CA 0.128 53.181 53.050 0.005 0.000 0.866 240 N CB 0.874 39.349 38.487 -0.021 0.000 1.093 240 N HN -0.036 nan 8.380 nan 0.000 0.515 241 T N 0.174 114.769 114.554 0.068 0.000 2.771 241 T HA 0.120 4.493 4.350 0.038 0.000 0.281 241 T C 0.409 175.159 174.700 0.085 0.000 0.982 241 T CA -0.176 61.981 62.100 0.096 0.000 0.978 241 T CB 2.263 71.204 68.868 0.121 0.000 0.930 241 T HN -0.083 nan 8.240 nan 0.000 0.447 242 T N 2.997 117.632 114.554 0.135 0.000 2.906 242 T HA 0.064 4.437 4.350 0.038 0.000 0.320 242 T C 0.887 175.653 174.700 0.110 0.000 1.088 242 T CA 0.159 62.344 62.100 0.142 0.000 1.120 242 T CB -0.008 69.013 68.868 0.256 0.000 1.000 242 T HN 0.764 nan 8.240 nan 0.000 0.550 243 R N -0.055 120.506 120.500 0.103 0.000 3.627 243 R HA -0.129 4.234 4.340 0.038 0.000 0.281 243 R C -0.839 175.502 176.300 0.068 0.000 1.140 243 R CA 0.254 56.417 56.100 0.104 0.000 0.761 243 R CB -2.613 27.758 30.300 0.117 0.000 1.181 243 R HN 0.348 nan 8.270 nan 0.000 0.472 244 V N 1.056 120.989 119.914 0.032 0.000 2.760 244 V HA 0.613 4.756 4.120 0.038 0.000 0.309 244 V C -0.078 175.989 176.094 -0.046 0.000 1.077 244 V CA -0.748 61.535 62.300 -0.029 0.000 0.910 244 V CB 2.632 34.395 31.823 -0.100 0.000 1.008 244 V HN 0.145 nan 8.190 nan 0.000 0.424 245 L N 4.552 125.731 121.223 -0.073 0.000 2.431 245 L HA 0.557 4.920 4.340 0.038 0.000 0.266 245 L C -1.208 175.521 176.870 -0.235 0.000 0.978 245 L CA -0.672 54.050 54.840 -0.196 0.000 0.822 245 L CB 2.195 44.068 42.059 -0.310 0.000 1.310 245 L HN 0.307 nan 8.230 nan 0.000 0.409 246 L N 2.654 123.687 121.223 -0.316 0.000 2.292 246 L HA 0.481 4.844 4.340 0.038 0.000 0.284 246 L C -0.686 175.877 176.870 -0.513 0.000 1.065 246 L CA 0.154 54.855 54.840 -0.233 0.000 0.806 246 L CB 0.889 42.880 42.059 -0.112 0.000 1.175 246 L HN 0.377 nan 8.230 nan 0.000 0.431 247 F N 1.113 120.808 119.950 -0.425 0.000 2.520 247 F HA 0.372 4.928 4.527 0.048 0.000 0.322 247 F C 0.543 176.232 175.800 -0.185 0.000 1.103 247 F CA -0.712 56.932 58.000 -0.592 0.000 0.926 247 F CB 1.809 40.152 39.000 -1.094 0.000 1.154 247 F HN 0.403 nan 8.300 nan 0.000 0.453 248 E N 2.618 122.944 120.200 0.211 0.000 2.109 248 E HA 0.138 4.511 4.350 0.038 0.000 0.278 248 E C 0.629 177.511 176.600 0.471 0.000 0.954 248 E CA -0.431 56.156 56.400 0.311 0.000 0.779 248 E CB 1.613 31.439 29.700 0.210 0.000 1.093 248 E HN 0.588 nan 8.360 nan 0.000 0.401 249 K N 2.920 123.607 120.400 0.478 0.000 2.211 249 K HA -0.227 4.116 4.320 0.038 0.000 0.204 249 K C 1.371 178.115 176.600 0.240 0.000 1.047 249 K CA 1.358 57.896 56.287 0.418 0.000 0.935 249 K CB 0.244 32.916 32.500 0.286 0.000 0.728 249 K HN 0.271 nan 8.250 nan 0.000 0.452 250 E N 0.660 120.979 120.200 0.198 0.000 2.204 250 E HA -0.087 4.286 4.350 0.038 0.000 0.194 250 E C 1.025 177.683 176.600 0.097 0.000 0.989 250 E CA 0.982 57.455 56.400 0.120 0.000 0.824 250 E CB 0.249 30.010 29.700 0.101 0.000 0.756 250 E HN 0.104 nan 8.360 nan 0.000 0.477 251 K N -1.151 119.331 120.400 0.137 0.000 2.444 251 K HA 0.184 4.527 4.320 0.038 0.000 0.193 251 K C 0.871 177.421 176.600 -0.084 0.000 1.024 251 K CA 0.711 57.036 56.287 0.064 0.000 1.077 251 K CB 0.761 33.355 32.500 0.157 0.000 0.833 251 K HN 0.233 nan 8.250 nan 0.000 0.517 252 G N 0.969 109.741 108.800 -0.046 0.000 2.168 252 G HA2 -0.217 3.767 3.960 0.038 0.000 0.197 252 G HA3 -0.217 3.767 3.960 0.038 0.000 0.197 252 G C -0.102 174.697 174.900 -0.168 0.000 0.997 252 G CA -0.650 44.372 45.100 -0.130 0.000 0.658 252 G HN 0.231 nan 8.290 nan 0.000 0.513 253 F N 2.347 122.402 119.950 0.174 0.000 2.605 253 F HA 0.308 4.834 4.527 -0.001 0.000 0.352 253 F C 1.376 177.384 175.800 0.347 0.000 1.236 253 F CA -0.301 57.836 58.000 0.228 0.000 1.267 253 F CB 0.452 39.583 39.000 0.218 0.000 1.632 253 F HN 0.043 nan 8.300 nan 0.000 0.639 254 D N 0.198 120.783 120.400 0.308 0.000 2.194 254 D HA -0.054 4.609 4.640 0.038 0.000 0.204 254 D C 0.967 177.388 176.300 0.202 0.000 0.964 254 D CA 1.021 55.144 54.000 0.206 0.000 0.846 254 D CB 0.510 41.363 40.800 0.088 0.000 0.962 254 D HN 0.497 nan 8.370 nan 0.000 0.490 255 S N -2.021 113.864 115.700 0.309 0.000 2.752 255 S HA 0.150 4.643 4.470 0.038 0.000 0.284 255 S C 1.036 175.858 174.600 0.370 0.000 1.189 255 S CA -0.139 58.235 58.200 0.291 0.000 0.835 255 S CB 1.245 64.516 63.200 0.117 0.000 1.192 255 S HN -0.002 nan 8.310 nan 0.000 0.506 256 T N -1.196 113.532 114.554 0.290 0.000 2.849 256 T HA -0.056 4.317 4.350 0.038 0.000 0.270 256 T C 1.984 176.729 174.700 0.075 0.000 1.066 256 T CA 1.500 63.693 62.100 0.155 0.000 1.130 256 T CB -1.082 67.852 68.868 0.110 0.000 0.864 256 T HN 1.092 nan 8.240 nan 0.000 0.481 257 A N 1.667 124.542 122.820 0.092 0.000 1.902 257 A HA -0.123 4.220 4.320 0.038 0.000 0.217 257 A C 2.415 180.050 177.584 0.085 0.000 1.181 257 A CA 1.668 53.745 52.037 0.066 0.000 0.623 257 A CB -0.754 18.281 19.000 0.057 0.000 0.818 257 A HN 0.510 nan 8.150 nan 0.000 0.443 258 Q N -0.266 119.616 119.800 0.136 0.000 2.172 258 Q HA 0.105 4.468 4.340 0.038 0.000 0.200 258 Q C 1.875 178.072 176.000 0.329 0.000 0.964 258 Q CA 0.984 56.902 55.803 0.192 0.000 0.855 258 Q CB -0.343 28.495 28.738 0.166 0.000 0.918 258 Q HN 0.745 nan 8.270 nan 0.000 0.444 259 I N -0.110 120.540 120.570 0.134 0.000 2.179 259 I HA -0.245 3.948 4.170 0.038 0.000 0.242 259 I C 1.577 177.650 176.117 -0.075 0.000 1.088 259 I CA 0.861 61.998 61.300 -0.270 0.000 1.357 259 I CB -0.260 37.344 38.000 -0.660 0.000 1.051 259 I HN 0.234 nan 8.210 nan 0.000 0.409 260 I N 0.730 121.271 120.570 -0.048 0.000 2.361 260 I HA -0.253 3.940 4.170 0.038 0.000 0.251 260 I C 2.476 178.614 176.117 0.036 0.000 1.133 260 I CA 1.433 62.701 61.300 -0.054 0.000 1.413 260 I CB -1.177 36.780 38.000 -0.070 0.000 1.073 260 I HN 0.280 nan 8.210 nan 0.000 0.424 261 E N 0.930 121.196 120.200 0.110 0.000 2.204 261 E HA -0.264 4.109 4.350 0.038 0.000 0.195 261 E C 2.096 178.810 176.600 0.190 0.000 0.990 261 E CA 1.009 57.483 56.400 0.123 0.000 0.821 261 E CB -0.472 29.300 29.700 0.120 0.000 0.750 261 E HN 0.372 nan 8.360 nan 0.000 0.477 262 F N 0.488 120.550 119.950 0.187 0.000 2.134 262 F HA -0.114 4.435 4.527 0.035 0.000 0.299 262 F C 1.982 177.850 175.800 0.112 0.000 1.097 262 F CA 1.710 59.858 58.000 0.247 0.000 1.264 262 F CB -0.681 38.573 39.000 0.424 0.000 1.001 262 F HN 0.101 nan 8.300 nan 0.000 0.479 263 A N 0.666 123.480 122.820 -0.009 0.000 1.930 263 A HA -0.109 4.234 4.320 0.038 0.000 0.217 263 A C 2.366 179.867 177.584 -0.137 0.000 1.175 263 A CA 1.265 53.208 52.037 -0.156 0.000 0.627 263 A CB -0.614 18.304 19.000 -0.137 0.000 0.815 263 A HN 0.422 nan 8.150 nan 0.000 0.443 264 R N -0.310 120.153 120.500 -0.062 0.000 2.092 264 R HA -0.111 4.252 4.340 0.038 0.000 0.231 264 R C 1.369 177.689 176.300 0.033 0.000 1.119 264 R CA 1.429 57.523 56.100 -0.011 0.000 0.970 264 R CB -0.427 29.878 30.300 0.008 0.000 0.864 264 R HN 0.434 nan 8.270 nan 0.000 0.440 265 D N 0.887 121.263 120.400 -0.041 0.000 2.144 265 D HA -0.105 4.558 4.640 0.038 0.000 0.199 265 D C 1.811 177.951 176.300 -0.267 0.000 0.984 265 D CA 0.941 54.887 54.000 -0.090 0.000 0.834 265 D CB -0.060 40.685 40.800 -0.091 0.000 0.955 265 D HN 0.161 nan 8.370 nan 0.000 0.465 266 L N -0.401 120.632 121.223 -0.318 0.000 2.465 266 L HA -0.061 4.302 4.340 0.038 0.000 0.224 266 L C 0.028 176.791 176.870 -0.179 0.000 1.145 266 L CA 0.336 54.979 54.840 -0.329 0.000 0.834 266 L CB -0.403 41.453 42.059 -0.338 0.000 0.944 266 L HN 0.162 nan 8.230 nan 0.000 0.451 267 H N -0.675 118.323 119.070 -0.119 0.000 2.886 267 H HA -0.110 4.471 4.556 0.042 0.000 0.294 267 H C 0.395 175.667 175.328 -0.093 0.000 1.246 267 H CA 0.076 56.068 56.048 -0.094 0.000 1.142 267 H CB -1.614 28.104 29.762 -0.073 0.000 1.358 267 H HN 0.257 nan 8.280 nan 0.000 0.406 268 R N 1.917 122.424 120.500 0.011 0.000 2.694 268 R HA 0.049 4.412 4.340 0.038 0.000 0.268 268 R C 0.979 177.241 176.300 -0.063 0.000 1.061 268 R CA -0.251 55.840 56.100 -0.015 0.000 1.133 268 R CB 0.522 30.788 30.300 -0.056 0.000 1.020 268 R HN 0.406 nan 8.270 nan 0.000 0.475 269 E N 3.182 123.324 120.200 -0.096 0.000 2.417 269 E HA -0.187 4.186 4.350 0.038 0.000 0.261 269 E C -0.081 176.501 176.600 -0.031 0.000 1.000 269 E CA -0.019 56.189 56.400 -0.320 0.000 0.919 269 E CB 0.258 29.614 29.700 -0.574 0.000 0.955 269 E HN 0.556 nan 8.360 nan 0.000 0.455 270 W N 2.631 123.873 121.300 -0.097 0.000 4.233 270 W HA -0.328 4.354 4.660 0.037 0.000 0.328 270 W C 0.579 177.058 176.519 -0.067 0.000 1.212 270 W CA 1.326 58.636 57.345 -0.058 0.000 0.752 270 W CB -2.634 26.804 29.460 -0.036 0.000 2.277 270 W HN 1.046 nan 8.180 nan 0.000 1.465 271 N N -1.159 117.571 118.700 0.050 0.000 2.725 271 N HA -0.245 4.519 4.740 0.038 0.000 0.249 271 N C -0.292 175.100 175.510 -0.197 0.000 1.103 271 N CA 1.411 54.422 53.050 -0.065 0.000 0.707 271 N CB -1.824 36.624 38.487 -0.066 0.000 1.043 271 N HN 0.175 nan 8.380 nan 0.000 0.553 272 N N 1.149 119.777 118.700 -0.119 0.000 2.468 272 N HA 0.144 4.907 4.740 0.038 0.000 0.265 272 N C 0.066 175.291 175.510 -0.474 0.000 1.199 272 N CA -0.006 52.888 53.050 -0.259 0.000 0.928 272 N CB 0.891 39.094 38.487 -0.472 0.000 1.059 272 N HN 0.425 nan 8.380 nan 0.000 0.467 273 L N 4.276 125.289 121.223 -0.349 0.000 2.387 273 L HA 0.225 4.588 4.340 0.038 0.000 0.259 273 L C 0.027 176.904 176.870 0.011 0.000 1.050 273 L CA -0.582 54.166 54.840 -0.154 0.000 0.922 273 L CB 0.098 42.084 42.059 -0.122 0.000 1.280 273 L HN 0.546 nan 8.230 nan 0.000 0.449 274 Y N 0.987 121.407 120.300 0.199 0.000 2.274 274 Y HA -0.141 4.432 4.550 0.038 0.000 0.290 274 Y C 0.928 176.910 175.900 0.137 0.000 1.145 274 Y CA 0.359 58.562 58.100 0.171 0.000 1.203 274 Y CB -0.213 38.340 38.460 0.155 0.000 0.984 274 Y HN 0.528 nan 8.280 nan 0.000 0.533 275 E N 0.323 120.681 120.200 0.264 0.000 2.354 275 E HA 0.153 4.526 4.350 0.038 0.000 0.269 275 E C -0.468 176.200 176.600 0.113 0.000 1.036 275 E CA -0.290 56.217 56.400 0.178 0.000 0.876 275 E CB 0.618 30.421 29.700 0.172 0.000 1.009 275 E HN -0.054 nan 8.360 nan 0.000 0.416 276 I N 2.174 122.783 120.570 0.065 0.000 2.441 276 I HA 0.199 4.392 4.170 0.038 0.000 0.287 276 I C 0.313 176.415 176.117 -0.025 0.000 1.049 276 I CA -0.552 60.752 61.300 0.008 0.000 1.381 276 I CB 0.163 38.158 38.000 -0.008 0.000 1.409 276 I HN 0.483 nan 8.210 nan 0.000 0.523 277 A N 7.171 129.929 122.820 -0.103 0.000 2.301 277 A HA 0.640 4.983 4.320 0.038 0.000 0.298 277 A C -0.369 177.091 177.584 -0.206 0.000 1.185 277 A CA -0.414 51.517 52.037 -0.175 0.000 0.830 277 A CB 0.692 19.293 19.000 -0.665 0.000 1.112 277 A HN 0.465 nan 8.150 nan 0.000 0.508 278 V N 3.192 123.044 119.914 -0.103 0.000 2.487 278 V HA 0.251 4.394 4.120 0.038 0.000 0.298 278 V C -0.593 175.522 176.094 0.034 0.000 1.028 278 V CA -0.733 61.570 62.300 0.006 0.000 0.860 278 V CB 1.524 33.357 31.823 0.017 0.000 0.991 278 V HN 0.921 nan 8.190 nan 0.000 0.427 279 W N 4.235 125.618 121.300 0.139 0.000 2.419 279 W HA 0.210 4.890 4.660 0.034 0.000 0.312 279 W C 1.299 177.902 176.519 0.139 0.000 1.323 279 W CA -0.257 57.166 57.345 0.130 0.000 1.293 279 W CB 0.811 30.336 29.460 0.107 0.000 1.324 279 W HN 0.775 nan 8.180 nan 0.000 0.512 280 K N 2.227 122.790 120.400 0.273 0.000 2.044 280 K HA -0.254 4.089 4.320 0.038 0.000 0.210 280 K C 1.344 178.063 176.600 0.199 0.000 1.049 280 K CA 2.112 58.513 56.287 0.191 0.000 0.927 280 K CB 0.259 32.829 32.500 0.116 0.000 0.713 280 K HN 0.279 nan 8.250 nan 0.000 0.443 281 E N 0.039 120.370 120.200 0.218 0.000 2.333 281 E HA -0.128 4.245 4.350 0.038 0.000 0.198 281 E C 1.807 178.502 176.600 0.158 0.000 1.007 281 E CA 1.275 57.772 56.400 0.161 0.000 0.845 281 E CB 0.034 29.818 29.700 0.140 0.000 0.766 281 E HN 0.432 nan 8.360 nan 0.000 0.507 282 S N 0.103 115.938 115.700 0.225 0.000 2.489 282 S HA -0.003 4.490 4.470 0.038 0.000 0.228 282 S C 0.907 175.659 174.600 0.253 0.000 0.995 282 S CA -0.110 58.218 58.200 0.213 0.000 0.934 282 S CB -0.274 63.089 63.200 0.273 0.000 0.771 282 S HN 0.113 nan 8.310 nan 0.000 0.522 283 I N 3.402 124.122 120.570 0.250 0.000 2.494 283 I HA 0.219 4.412 4.170 0.038 0.000 0.289 283 I C -0.007 176.209 176.117 0.165 0.000 1.106 283 I CA 0.006 61.441 61.300 0.225 0.000 1.369 283 I CB -0.038 38.032 38.000 0.116 0.000 1.410 283 I HN 0.295 nan 8.210 nan 0.000 0.523 284 N N 7.420 126.251 118.700 0.219 0.000 2.416 284 N HA 0.594 5.357 4.740 0.038 0.000 0.276 284 N C -1.051 174.608 175.510 0.248 0.000 1.261 284 N CA -0.570 52.596 53.050 0.194 0.000 0.790 284 N CB 2.991 41.585 38.487 0.179 0.000 1.554 284 N HN 0.324 nan 8.380 nan 0.000 0.481 285 I N 1.579 122.256 120.570 0.178 0.000 2.468 285 I HA 0.252 4.445 4.170 0.038 0.000 0.285 285 I C -0.797 175.423 176.117 0.172 0.000 1.039 285 I CA -0.568 60.828 61.300 0.160 0.000 1.074 285 I CB 1.662 39.699 38.000 0.060 0.000 1.228 285 I HN 0.092 nan 8.210 nan 0.000 0.436 286 K N 4.419 124.975 120.400 0.259 0.000 2.394 286 K HA 0.724 5.067 4.320 0.038 0.000 0.260 286 K C 0.337 177.037 176.600 0.168 0.000 0.967 286 K CA 0.289 56.707 56.287 0.218 0.000 0.855 286 K CB 1.495 34.170 32.500 0.293 0.000 1.101 286 K HN 0.772 nan 8.250 nan 0.000 0.433 287 G N 3.121 111.983 108.800 0.103 0.000 2.556 287 G HA2 -0.335 3.648 3.960 0.038 0.000 0.283 287 G HA3 -0.335 3.648 3.960 0.038 0.000 0.283 287 G C 0.220 175.154 174.900 0.058 0.000 1.177 287 G CA 0.000 45.145 45.100 0.075 0.000 0.978 287 G HN 0.584 nan 8.290 nan 0.000 0.554 288 N N 2.032 120.759 118.700 0.046 0.000 2.320 288 N HA 0.202 4.965 4.740 0.038 0.000 0.237 288 N C 0.282 175.791 175.510 -0.002 0.000 1.129 288 N CA 0.233 53.300 53.050 0.028 0.000 0.854 288 N CB 0.106 38.612 38.487 0.031 0.000 1.083 288 N HN 0.422 nan 8.380 nan 0.000 0.504 289 R N 0.598 121.079 120.500 -0.032 0.000 2.494 289 R HA 0.366 4.729 4.340 0.038 0.000 0.305 289 R C -0.789 175.319 176.300 -0.320 0.000 0.959 289 R CA -0.865 55.109 56.100 -0.209 0.000 0.864 289 R CB 2.242 32.349 30.300 -0.321 0.000 1.159 289 R HN -0.016 nan 8.270 nan 0.000 0.446 290 L N 3.118 124.139 121.223 -0.335 0.000 2.325 290 L HA 0.599 4.962 4.340 0.038 0.000 0.279 290 L C -1.491 175.175 176.870 -0.340 0.000 1.054 290 L CA 0.046 54.776 54.840 -0.184 0.000 0.804 290 L CB 0.763 42.806 42.059 -0.028 0.000 1.200 290 L HN 0.442 nan 8.230 nan 0.000 0.436 291 F N 4.776 124.833 119.950 0.178 0.000 2.576 291 F HA 0.717 5.266 4.527 0.037 0.000 0.313 291 F C -0.826 175.163 175.800 0.316 0.000 1.078 291 F CA -0.478 57.625 58.000 0.172 0.000 0.921 291 F CB 1.803 40.865 39.000 0.103 0.000 1.232 291 F HN 0.572 nan 8.300 nan 0.000 0.459 292 Y N -0.235 120.252 120.300 0.312 0.000 2.687 292 Y HA 0.755 5.328 4.550 0.038 0.000 0.338 292 Y C -2.240 173.809 175.900 0.249 0.000 1.189 292 Y CA -1.813 56.452 58.100 0.274 0.000 1.097 292 Y CB 0.899 39.551 38.460 0.320 0.000 1.342 292 Y HN 0.476 nan 8.280 nan 0.000 0.461 293 I N 3.499 124.320 120.570 0.419 0.000 2.474 293 I HA 0.481 4.674 4.170 0.038 0.000 0.294 293 I C -0.827 175.595 176.117 0.508 0.000 1.005 293 I CA -0.849 60.648 61.300 0.329 0.000 1.113 293 I CB 2.138 40.283 38.000 0.242 0.000 1.289 293 I HN 0.806 nan 8.210 nan 0.000 0.436 294 Q N 5.116 125.135 119.800 0.365 0.000 2.528 294 Q HA 0.937 5.300 4.340 0.038 0.000 0.289 294 Q C -1.592 174.470 176.000 0.104 0.000 1.091 294 Q CA -1.161 54.787 55.803 0.242 0.000 0.797 294 Q CB 2.842 31.702 28.738 0.204 0.000 1.466 294 Q HN 0.659 nan 8.270 nan 0.000 0.436 295 A N 0.761 123.525 122.820 -0.093 0.000 2.435 295 A HA 0.739 5.082 4.320 0.038 0.000 0.304 295 A C -1.252 176.226 177.584 -0.176 0.000 1.064 295 A CA -0.689 51.265 52.037 -0.139 0.000 0.727 295 A CB 2.162 21.047 19.000 -0.191 0.000 1.284 295 A HN 0.436 nan 8.150 nan 0.000 0.415 296 V N 2.407 122.240 119.914 -0.136 0.000 2.588 296 V HA 0.322 4.465 4.120 0.038 0.000 0.304 296 V C -0.227 175.872 176.094 0.007 0.000 1.042 296 V CA -0.489 61.782 62.300 -0.049 0.000 0.877 296 V CB 1.713 33.531 31.823 -0.009 0.000 0.996 296 V HN 0.967 nan 8.190 nan 0.000 0.425 297 H N 6.041 125.071 119.070 -0.067 0.000 2.818 297 H HA 0.151 4.731 4.556 0.041 0.000 0.269 297 H C 1.136 176.436 175.328 -0.047 0.000 1.277 297 H CA -0.586 55.412 56.048 -0.083 0.000 1.290 297 H CB 1.084 30.796 29.762 -0.083 0.000 1.479 297 H HN 0.842 nan 8.280 nan 0.000 0.507 298 Q N 3.674 123.320 119.800 -0.256 0.000 2.297 298 Q HA -0.196 4.167 4.340 0.038 0.000 0.208 298 Q C 0.444 176.261 176.000 -0.306 0.000 0.981 298 Q CA 1.442 57.131 55.803 -0.191 0.000 0.876 298 Q CB -0.115 28.528 28.738 -0.158 0.000 0.921 298 Q HN 0.748 nan 8.270 nan 0.000 0.446 299 E N 0.738 120.553 120.200 -0.642 0.000 2.427 299 E HA -0.037 4.336 4.350 0.038 0.000 0.196 299 E C 1.134 177.501 176.600 -0.387 0.000 1.028 299 E CA 1.057 57.154 56.400 -0.505 0.000 0.864 299 E CB 0.270 29.681 29.700 -0.481 0.000 0.813 299 E HN 0.642 nan 8.360 nan 0.000 0.514 300 S N -0.429 115.038 115.700 -0.388 0.000 2.800 300 S HA -0.046 4.447 4.470 0.038 0.000 0.266 300 S C 1.212 175.930 174.600 0.196 0.000 1.029 300 S CA -0.072 58.124 58.200 -0.008 0.000 1.302 300 S CB 0.079 63.311 63.200 0.054 0.000 1.212 300 S HN 0.198 nan 8.310 nan 0.000 0.683 301 D N 2.966 123.434 120.400 0.113 0.000 2.218 301 D HA -0.115 4.548 4.640 0.038 0.000 0.204 301 D C 1.771 178.182 176.300 0.184 0.000 0.976 301 D CA 1.644 55.758 54.000 0.190 0.000 0.853 301 D CB -0.647 40.235 40.800 0.138 0.000 0.939 301 D HN 0.633 nan 8.370 nan 0.000 0.481 302 V N -2.142 117.855 119.914 0.139 0.000 3.623 302 V HA 0.039 4.182 4.120 0.038 0.000 0.271 302 V C 2.074 178.240 176.094 0.121 0.000 1.248 302 V CA -0.141 62.236 62.300 0.128 0.000 1.156 302 V CB -0.533 31.352 31.823 0.102 0.000 0.870 302 V HN -0.086 nan 8.190 nan 0.000 0.453 303 I N 1.894 122.555 120.570 0.152 0.000 2.142 303 I HA -0.036 4.157 4.170 0.038 0.000 0.240 303 I C 0.536 176.681 176.117 0.047 0.000 1.078 303 I CA 1.182 62.552 61.300 0.116 0.000 1.343 303 I CB -2.631 35.499 38.000 0.218 0.000 1.046 303 I HN 0.347 nan 8.210 nan 0.000 0.405 304 P HA -0.139 nan 4.420 nan 0.000 0.218 304 P C 1.284 178.639 177.300 0.091 0.000 1.149 304 P CA 1.316 64.416 63.100 0.001 0.000 0.817 304 P CB -0.057 31.633 31.700 -0.015 0.000 0.785 305 E N 0.225 120.512 120.200 0.144 0.000 2.110 305 E HA -0.146 4.227 4.350 0.038 0.000 0.193 305 E C 1.921 178.618 176.600 0.160 0.000 0.988 305 E CA 0.747 57.303 56.400 0.260 0.000 0.804 305 E CB -0.909 28.949 29.700 0.263 0.000 0.745 305 E HN 0.422 nan 8.360 nan 0.000 0.458 306 N N 0.729 119.461 118.700 0.054 0.000 2.120 306 N HA -0.107 4.656 4.740 0.038 0.000 0.188 306 N C 1.908 177.381 175.510 -0.061 0.000 1.024 306 N CA 0.813 53.836 53.050 -0.044 0.000 0.852 306 N CB -0.002 38.469 38.487 -0.027 0.000 1.003 306 N HN 0.129 nan 8.380 nan 0.000 0.424 307 I N 2.050 122.617 120.570 -0.006 0.000 2.179 307 I HA -0.219 3.974 4.170 0.038 0.000 0.242 307 I C 1.709 177.847 176.117 0.035 0.000 1.088 307 I CA 1.410 62.709 61.300 -0.001 0.000 1.357 307 I CB -1.179 36.821 38.000 0.001 0.000 1.051 307 I HN 0.063 nan 8.210 nan 0.000 0.409 308 D N 1.122 121.593 120.400 0.119 0.000 2.144 308 D HA -0.105 4.558 4.640 0.038 0.000 0.199 308 D C 2.262 178.654 176.300 0.152 0.000 0.984 308 D CA 1.462 55.629 54.000 0.278 0.000 0.834 308 D CB -0.008 41.076 40.800 0.472 0.000 0.955 308 D HN 0.303 nan 8.370 nan 0.000 0.465 309 A N 1.039 123.678 122.820 -0.301 0.000 1.940 309 A HA -0.169 4.174 4.320 0.038 0.000 0.219 309 A C 2.372 179.714 177.584 -0.404 0.000 1.176 309 A CA 0.913 52.371 52.037 -0.965 0.000 0.631 309 A CB -0.712 17.588 19.000 -1.167 0.000 0.814 309 A HN 0.200 nan 8.150 nan 0.000 0.446 310 I N -0.936 119.527 120.570 -0.178 0.000 2.226 310 I HA -0.280 3.913 4.170 0.038 0.000 0.245 310 I C 2.779 178.964 176.117 0.113 0.000 1.100 310 I CA 1.350 62.651 61.300 0.002 0.000 1.374 310 I CB -0.387 37.623 38.000 0.017 0.000 1.057 310 I HN 0.316 nan 8.210 nan 0.000 0.413 311 R N 0.770 121.324 120.500 0.091 0.000 2.081 311 R HA -0.114 4.249 4.340 0.038 0.000 0.235 311 R C 2.425 178.798 176.300 0.122 0.000 1.131 311 R CA 1.504 57.700 56.100 0.160 0.000 0.960 311 R CB -0.492 29.947 30.300 0.231 0.000 0.856 311 R HN 0.369 nan 8.270 nan 0.000 0.436 312 A N 1.255 124.027 122.820 -0.079 0.000 1.873 312 A HA -0.142 4.201 4.320 0.038 0.000 0.215 312 A C 2.217 179.672 177.584 -0.216 0.000 1.186 312 A CA 1.278 53.099 52.037 -0.360 0.000 0.616 312 A CB -0.409 18.071 19.000 -0.867 0.000 0.823 312 A HN 0.168 nan 8.150 nan 0.000 0.442 313 M N -1.978 117.477 119.600 -0.243 0.000 2.279 313 M HA -0.063 4.440 4.480 0.038 0.000 0.264 313 M C 0.921 176.965 176.300 -0.427 0.000 1.062 313 M CA 1.357 56.446 55.300 -0.352 0.000 1.099 313 M CB -0.211 32.116 32.600 -0.455 0.000 1.394 313 M HN 0.434 nan 8.290 nan 0.000 0.426 314 F N -0.020 119.863 119.950 -0.111 0.000 2.664 314 F HA 0.142 4.691 4.527 0.038 0.000 0.303 314 F C 0.318 176.093 175.800 -0.043 0.000 1.092 314 F CA -0.176 57.778 58.000 -0.077 0.000 1.305 314 F CB -0.052 38.905 39.000 -0.072 0.000 1.054 314 F HN 0.096 nan 8.300 nan 0.000 0.565 315 E N 0.374 120.621 120.200 0.080 0.000 2.360 315 E HA -0.255 4.118 4.350 0.038 0.000 0.238 315 E C 0.978 177.648 176.600 0.115 0.000 1.186 315 E CA 0.055 56.504 56.400 0.081 0.000 0.719 315 E CB -1.750 27.977 29.700 0.045 0.000 1.236 315 E HN 0.523 nan 8.360 nan 0.000 0.386 316 L N -1.132 120.176 121.223 0.142 0.000 2.240 316 L HA 0.185 4.548 4.340 0.038 0.000 0.211 316 L C 1.103 178.035 176.870 0.103 0.000 1.106 316 L CA 1.074 55.980 54.840 0.109 0.000 0.793 316 L CB -0.059 42.056 42.059 0.093 0.000 0.927 316 L HN 0.372 nan 8.230 nan 0.000 0.446 317 A N -1.530 121.379 122.820 0.148 0.000 2.566 317 A HA 0.446 4.789 4.320 0.038 0.000 0.290 317 A C -1.572 176.102 177.584 0.151 0.000 1.071 317 A CA -0.844 51.264 52.037 0.119 0.000 0.658 317 A CB 0.799 19.847 19.000 0.081 0.000 1.285 317 A HN -0.087 nan 8.150 nan 0.000 0.427 318 D N 0.721 121.153 120.400 0.054 0.000 2.358 318 D HA 0.182 4.845 4.640 0.038 0.000 0.244 318 D C 1.193 177.295 176.300 -0.331 0.000 1.163 318 D CA -0.186 53.809 54.000 -0.008 0.000 0.945 318 D CB 1.119 41.923 40.800 0.007 0.000 1.152 318 D HN 0.666 nan 8.370 nan 0.000 0.451 319 K N 0.743 120.764 120.400 -0.631 0.000 2.015 319 K HA -0.221 4.123 4.320 0.038 0.000 0.220 319 K C 1.906 177.992 176.600 -0.857 0.000 1.055 319 K CA 1.781 57.297 56.287 -1.286 0.000 0.951 319 K CB -0.237 31.723 32.500 -0.901 0.000 0.725 319 K HN 0.508 nan 8.250 nan 0.000 0.449 320 W N 1.341 122.476 121.300 -0.274 0.000 2.425 320 W HA -0.102 4.581 4.660 0.038 0.000 0.277 320 W C 2.019 178.460 176.519 -0.130 0.000 1.231 320 W CA 0.403 57.648 57.345 -0.167 0.000 1.248 320 W CB -0.027 29.374 29.460 -0.098 0.000 1.117 320 W HN 0.280 nan 8.180 nan 0.000 0.568 321 D N -0.585 119.841 120.400 0.043 0.000 2.144 321 D HA -0.168 4.495 4.640 0.038 0.000 0.200 321 D C 2.186 178.486 176.300 -0.001 0.000 0.978 321 D CA 1.633 55.653 54.000 0.033 0.000 0.833 321 D CB -0.637 40.176 40.800 0.022 0.000 0.961 321 D HN 0.039 nan 8.370 nan 0.000 0.470 322 S N -0.159 115.492 115.700 -0.081 0.000 2.357 322 S HA -0.041 4.452 4.470 0.038 0.000 0.221 322 S C 2.163 176.752 174.600 -0.018 0.000 1.031 322 S CA 0.358 58.536 58.200 -0.036 0.000 0.982 322 S CB -0.179 63.011 63.200 -0.017 0.000 0.853 322 S HN 0.139 nan 8.310 nan 0.000 0.458 323 I N 1.332 121.854 120.570 -0.081 0.000 2.208 323 I HA -0.227 3.966 4.170 0.038 0.000 0.245 323 I C 2.502 178.662 176.117 0.070 0.000 1.097 323 I CA 1.402 62.694 61.300 -0.012 0.000 1.363 323 I CB -0.272 37.684 38.000 -0.074 0.000 1.051 323 I HN 0.300 nan 8.210 nan 0.000 0.413 324 K N 0.530 120.992 120.400 0.104 0.000 2.097 324 K HA -0.207 4.136 4.320 0.038 0.000 0.205 324 K C 2.174 178.807 176.600 0.055 0.000 1.050 324 K CA 1.164 57.509 56.287 0.097 0.000 0.938 324 K CB -0.135 32.427 32.500 0.102 0.000 0.718 324 K HN 0.209 nan 8.250 nan 0.000 0.442 325 K N 0.728 121.151 120.400 0.040 0.000 2.025 325 K HA -0.118 4.225 4.320 0.038 0.000 0.207 325 K C 2.007 178.615 176.600 0.014 0.000 1.049 325 K CA 1.753 58.054 56.287 0.023 0.000 0.933 325 K CB -0.033 32.478 32.500 0.019 0.000 0.714 325 K HN 0.005 nan 8.250 nan 0.000 0.438 326 T N 1.479 116.043 114.554 0.016 0.000 2.684 326 T HA -0.124 4.249 4.350 0.038 0.000 0.267 326 T C 1.569 176.262 174.700 -0.012 0.000 1.036 326 T CA 1.621 63.720 62.100 -0.001 0.000 1.148 326 T CB -0.397 68.479 68.868 0.014 0.000 0.863 326 T HN 0.288 nan 8.240 nan 0.000 0.436 327 N N 0.889 119.599 118.700 0.017 0.000 2.069 327 N HA -0.070 4.693 4.740 0.038 0.000 0.191 327 N C 1.762 177.290 175.510 0.030 0.000 1.031 327 N CA 1.087 54.153 53.050 0.028 0.000 0.852 327 N CB -0.291 38.234 38.487 0.064 0.000 1.018 327 N HN 0.439 nan 8.380 nan 0.000 0.423 328 K N 0.709 121.127 120.400 0.030 0.000 2.057 328 K HA -0.082 4.261 4.320 0.038 0.000 0.207 328 K C 1.992 178.607 176.600 0.026 0.000 1.049 328 K CA 1.523 57.828 56.287 0.031 0.000 0.931 328 K CB -0.124 32.392 32.500 0.026 0.000 0.714 328 K HN 0.252 nan 8.250 nan 0.000 0.440 329 S N 0.331 116.035 115.700 0.007 0.000 2.447 329 S HA -0.083 4.410 4.470 0.038 0.000 0.233 329 S C 1.652 176.261 174.600 0.015 0.000 1.006 329 S CA 0.797 58.995 58.200 -0.004 0.000 0.957 329 S CB -0.188 62.990 63.200 -0.037 0.000 0.773 329 S HN 0.364 nan 8.310 nan 0.000 0.507 330 L N 0.614 121.841 121.223 0.007 0.000 2.640 330 L HA 0.381 4.744 4.340 0.038 0.000 0.230 330 L C 1.490 178.450 176.870 0.151 0.000 1.123 330 L CA 0.212 55.073 54.840 0.035 0.000 0.900 330 L CB -0.215 41.690 42.059 -0.257 0.000 1.146 330 L HN 0.554 nan 8.230 nan 0.000 0.484 331 G N 1.563 110.431 108.800 0.114 0.000 2.182 331 G HA2 -0.274 3.709 3.960 0.038 0.000 0.248 331 G HA3 -0.274 3.709 3.960 0.038 0.000 0.248 331 G C 0.048 175.035 174.900 0.145 0.000 1.042 331 G CA -0.205 44.971 45.100 0.126 0.000 0.775 331 G HN 0.313 nan 8.290 nan 0.000 0.501 332 I N 1.260 121.906 120.570 0.127 0.000 2.310 332 I HA 0.220 4.413 4.170 0.038 0.000 0.287 332 I C 1.777 177.953 176.117 0.099 0.000 1.073 332 I CA -0.750 60.635 61.300 0.141 0.000 1.216 332 I CB 0.728 38.808 38.000 0.133 0.000 1.415 332 I HN 0.093 nan 8.210 nan 0.000 0.480 333 L N 6.052 127.329 121.223 0.089 0.000 2.275 333 L HA -0.104 4.259 4.340 0.038 0.000 0.215 333 L C 1.373 178.273 176.870 0.050 0.000 1.119 333 L CA 0.194 55.070 54.840 0.060 0.000 0.790 333 L CB -0.981 41.108 42.059 0.050 0.000 0.919 333 L HN 0.691 nan 8.230 nan 0.000 0.443 334 K N 0.000 120.438 120.400 0.064 0.000 2.780 334 K HA 0.000 4.343 4.320 0.038 0.000 0.191 334 K CA 0.000 56.323 56.287 0.060 0.000 0.838 334 K CB 0.000 32.552 32.500 0.087 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543