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 2d1e_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL ELAKVGKGLD ILHCVMFPEP LYGLPLFGCD DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VIQ 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.901 176.870 0.052 0.000 1.165 6 L CA 0.000 54.895 54.840 0.091 0.000 0.813 6 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 7 S N 1.702 117.440 115.700 0.064 0.000 2.414 7 S HA 0.407 4.876 4.470 -0.002 0.000 0.290 7 S C 0.876 175.517 174.600 0.068 0.000 1.160 7 S CA -0.336 57.895 58.200 0.051 0.000 1.069 7 S CB 0.091 63.320 63.200 0.049 0.000 1.012 7 S HN 0.285 nan 8.310 nan 0.000 0.510 8 L N 4.852 126.106 121.223 0.052 0.000 2.660 8 L HA 0.068 4.407 4.340 -0.002 0.000 0.238 8 L C 2.373 179.275 176.870 0.052 0.000 1.161 8 L CA 0.194 55.070 54.840 0.060 0.000 0.937 8 L CB -0.884 41.200 42.059 0.041 0.000 1.122 8 L HN 0.745 nan 8.230 nan 0.000 0.435 9 T N -4.202 110.380 114.554 0.047 0.000 2.867 9 T HA -0.126 4.223 4.350 -0.002 0.000 0.268 9 T C 1.463 176.189 174.700 0.044 0.000 1.057 9 T CA 1.254 63.377 62.100 0.039 0.000 1.136 9 T CB -0.234 68.654 68.868 0.033 0.000 0.874 9 T HN 0.243 nan 8.240 nan 0.000 0.466 10 N N 1.368 120.100 118.700 0.054 0.000 2.398 10 N HA 0.181 4.920 4.740 -0.002 0.000 0.188 10 N C 0.322 175.871 175.510 0.065 0.000 1.122 10 N CA 0.059 53.141 53.050 0.054 0.000 0.866 10 N CB 0.091 38.613 38.487 0.058 0.000 0.970 10 N HN 0.392 nan 8.380 nan 0.000 0.462 11 S N -0.027 115.718 115.700 0.075 0.000 2.525 11 S HA 0.029 4.498 4.470 -0.002 0.000 0.285 11 S C 1.512 176.161 174.600 0.081 0.000 1.283 11 S CA -0.216 58.039 58.200 0.092 0.000 1.072 11 S CB 0.388 63.641 63.200 0.089 0.000 0.867 11 S HN 0.408 nan 8.310 nan 0.000 0.492 12 S N 5.445 121.205 115.700 0.100 0.000 2.436 12 S HA 0.010 4.479 4.470 -0.002 0.000 0.228 12 S C 1.689 176.347 174.600 0.098 0.000 1.014 12 S CA 0.408 58.661 58.200 0.088 0.000 0.950 12 S CB -0.413 62.842 63.200 0.090 0.000 0.784 12 S HN 0.739 nan 8.310 nan 0.000 0.504 13 L N -0.086 121.207 121.223 0.118 0.000 2.162 13 L HA 0.121 4.460 4.340 -0.002 0.000 0.205 13 L C 2.745 179.654 176.870 0.066 0.000 1.086 13 L CA 1.131 56.028 54.840 0.095 0.000 0.778 13 L CB -0.490 41.627 42.059 0.097 0.000 0.928 13 L HN 0.344 nan 8.230 nan 0.000 0.446 14 M N 1.157 120.795 119.600 0.064 0.000 2.088 14 M HA -0.167 4.312 4.480 -0.002 0.000 0.256 14 M C -0.839 175.483 176.300 0.036 0.000 1.071 14 M CA 2.357 57.685 55.300 0.047 0.000 1.097 14 M CB -1.256 31.371 32.600 0.045 0.000 1.315 14 M HN -0.065 nan 8.290 nan 0.000 0.406 15 P HA -0.052 nan 4.420 nan 0.000 0.225 15 P C 0.961 178.275 177.300 0.024 0.000 1.148 15 P CA 1.807 64.923 63.100 0.027 0.000 0.779 15 P CB -0.628 31.088 31.700 0.026 0.000 0.780 16 T N -4.980 109.591 114.554 0.029 0.000 3.069 16 T HA 0.223 4.572 4.350 -0.002 0.000 0.252 16 T C 0.528 175.241 174.700 0.022 0.000 1.053 16 T CA -0.125 61.990 62.100 0.025 0.000 0.964 16 T CB -0.512 68.374 68.868 0.031 0.000 1.005 16 T HN -0.081 nan 8.240 nan 0.000 0.532 17 L N 2.261 123.497 121.223 0.023 0.000 2.399 17 L HA 0.397 4.736 4.340 -0.002 0.000 0.265 17 L C 0.881 177.758 176.870 0.012 0.000 1.089 17 L CA -1.131 53.721 54.840 0.019 0.000 0.802 17 L CB 0.541 42.614 42.059 0.024 0.000 1.180 17 L HN 0.255 nan 8.230 nan 0.000 0.454 18 N N 2.178 120.882 118.700 0.007 0.000 2.293 18 N HA -0.064 4.675 4.740 -0.002 0.000 0.253 18 N C -1.935 173.577 175.510 0.002 0.000 1.248 18 N CA -0.774 52.277 53.050 0.001 0.000 0.845 18 N CB 1.306 39.789 38.487 -0.007 0.000 1.073 18 N HN 0.303 nan 8.380 nan 0.000 0.464 19 P HA -0.162 nan 4.420 nan 0.000 0.216 19 P C 1.637 178.941 177.300 0.006 0.000 1.150 19 P CA 1.292 64.394 63.100 0.005 0.000 0.837 19 P CB 0.067 31.770 31.700 0.004 0.000 0.786 20 M N -1.342 118.259 119.600 0.001 0.000 2.132 20 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 20 M C 1.917 178.225 176.300 0.013 0.000 1.065 20 M CA 1.792 57.096 55.300 0.007 0.000 1.122 20 M CB -0.495 32.095 32.600 -0.017 0.000 1.365 20 M HN -0.156 nan 8.290 nan 0.000 0.411 21 I N 0.268 120.840 120.570 0.003 0.000 2.226 21 I HA -0.353 3.816 4.170 -0.002 0.000 0.245 21 I C 2.386 178.511 176.117 0.013 0.000 1.100 21 I CA 1.506 62.812 61.300 0.011 0.000 1.374 21 I CB -0.410 37.595 38.000 0.009 0.000 1.057 21 I HN 0.433 nan 8.210 nan 0.000 0.413 22 Q N 0.046 119.853 119.800 0.011 0.000 2.096 22 Q HA -0.250 4.089 4.340 -0.002 0.000 0.204 22 Q C 2.292 178.294 176.000 0.002 0.000 0.982 22 Q CA 1.288 57.096 55.803 0.008 0.000 0.850 22 Q CB -0.134 28.609 28.738 0.009 0.000 0.901 22 Q HN 0.508 nan 8.270 nan 0.000 0.422 23 Q N 0.237 120.041 119.800 0.007 0.000 2.124 23 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 23 Q C 2.187 178.186 176.000 -0.002 0.000 0.977 23 Q CA 0.865 56.670 55.803 0.004 0.000 0.850 23 Q CB -0.285 28.462 28.738 0.015 0.000 0.901 23 Q HN 0.280 nan 8.270 nan 0.000 0.429 24 L N 0.758 121.990 121.223 0.015 0.000 2.056 24 L HA -0.067 4.272 4.340 -0.002 0.000 0.207 24 L C 2.174 179.021 176.870 -0.038 0.000 1.078 24 L CA 2.001 56.849 54.840 0.014 0.000 0.749 24 L CB -0.955 41.146 42.059 0.070 0.000 0.901 24 L HN 0.120 nan 8.230 nan 0.000 0.433 25 A N -0.724 122.075 122.820 -0.034 0.000 1.908 25 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 25 A C 2.276 179.799 177.584 -0.101 0.000 1.181 25 A CA 2.018 54.014 52.037 -0.068 0.000 0.627 25 A CB -1.035 17.949 19.000 -0.027 0.000 0.818 25 A HN 0.468 nan 8.150 nan 0.000 0.445 26 L N -0.413 120.770 121.223 -0.066 0.000 2.083 26 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 26 L C 2.693 179.501 176.870 -0.105 0.000 1.083 26 L CA 2.068 56.867 54.840 -0.069 0.000 0.752 26 L CB -0.552 41.484 42.059 -0.038 0.000 0.899 26 L HN 0.348 nan 8.230 nan 0.000 0.433 27 A N -0.460 122.297 122.820 -0.106 0.000 1.930 27 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 27 A C 2.235 179.685 177.584 -0.223 0.000 1.175 27 A CA 2.008 53.969 52.037 -0.126 0.000 0.627 27 A CB -0.798 18.147 19.000 -0.092 0.000 0.815 27 A HN 0.496 nan 8.150 nan 0.000 0.443 28 I N -0.351 120.034 120.570 -0.310 0.000 2.202 28 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 28 I C 2.959 178.615 176.117 -0.768 0.000 1.091 28 I CA 0.956 61.892 61.300 -0.605 0.000 1.368 28 I CB -0.304 37.306 38.000 -0.650 0.000 1.058 28 I HN 0.332 nan 8.210 nan 0.000 0.410 29 A N 0.763 123.297 122.820 -0.476 0.000 1.940 29 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 29 A C 2.513 179.994 177.584 -0.171 0.000 1.176 29 A CA 1.986 53.848 52.037 -0.290 0.000 0.631 29 A CB -0.843 18.071 19.000 -0.142 0.000 0.814 29 A HN 0.439 nan 8.150 nan 0.000 0.446 30 A N -0.926 121.803 122.820 -0.152 0.000 1.930 30 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 30 A C 2.457 180.007 177.584 -0.056 0.000 1.175 30 A CA 2.019 54.008 52.037 -0.080 0.000 0.627 30 A CB -0.911 18.047 19.000 -0.070 0.000 0.815 30 A HN 0.594 nan 8.150 nan 0.000 0.443 31 S N -1.481 114.155 115.700 -0.106 0.000 2.370 31 S HA -0.175 4.294 4.470 -0.002 0.000 0.226 31 S C 1.663 176.361 174.600 0.164 0.000 1.033 31 S CA 1.649 59.838 58.200 -0.018 0.000 1.011 31 S CB -0.418 62.723 63.200 -0.099 0.000 0.852 31 S HN 0.712 nan 8.310 nan 0.000 0.457 32 W N 1.919 123.160 121.300 -0.098 0.000 2.737 32 W HA 0.287 4.946 4.660 -0.001 0.000 0.262 32 W C 2.442 178.890 176.519 -0.118 0.000 1.282 32 W CA -0.142 57.136 57.345 -0.111 0.000 1.386 32 W CB -1.256 28.115 29.460 -0.148 0.000 1.099 32 W HN 0.446 nan 8.180 nan 0.000 0.621 33 Q N 0.487 120.349 119.800 0.103 0.000 2.152 33 Q HA -0.161 4.178 4.340 -0.002 0.000 0.206 33 Q C 1.029 177.038 176.000 0.015 0.000 0.985 33 Q CA 1.863 57.681 55.803 0.025 0.000 0.863 33 Q CB -0.264 28.477 28.738 0.005 0.000 0.904 33 Q HN 0.106 nan 8.270 nan 0.000 0.422 34 S N 0.135 115.852 115.700 0.028 0.000 2.557 34 S HA 0.294 4.763 4.470 -0.002 0.000 0.223 34 S C 0.561 175.171 174.600 0.017 0.000 0.969 34 S CA -0.380 57.830 58.200 0.017 0.000 0.927 34 S CB 0.277 63.486 63.200 0.015 0.000 0.806 34 S HN 0.215 nan 8.310 nan 0.000 0.489 35 L N 2.698 123.936 121.223 0.026 0.000 2.472 35 L HA 0.236 4.574 4.340 -0.002 0.000 0.260 35 L C -1.879 174.990 176.870 -0.001 0.000 1.209 35 L CA -1.730 53.120 54.840 0.016 0.000 0.817 35 L CB -0.144 41.934 42.059 0.031 0.000 1.106 35 L HN -0.048 nan 8.230 nan 0.000 0.479 36 P HA 0.183 nan 4.420 nan 0.000 0.237 36 P C -0.643 176.659 177.300 0.004 0.000 1.788 36 P CA 0.036 63.131 63.100 -0.009 0.000 1.061 36 P CB -0.208 31.477 31.700 -0.026 0.000 1.967 37 L N 2.401 123.630 121.223 0.010 0.000 2.417 37 L HA 0.353 4.692 4.340 -0.002 0.000 0.268 37 L C 1.057 177.975 176.870 0.079 0.000 1.158 37 L CA -0.043 54.819 54.840 0.036 0.000 0.819 37 L CB 0.478 42.531 42.059 -0.010 0.000 1.112 37 L HN 0.068 nan 8.230 nan 0.000 0.458 38 K N 2.110 122.587 120.400 0.128 0.000 2.443 38 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 38 K C -2.574 174.151 176.600 0.208 0.000 0.972 38 K CA -2.098 54.269 56.287 0.133 0.000 0.833 38 K CB 2.026 34.576 32.500 0.084 0.000 1.317 38 K HN 0.122 nan 8.250 nan 0.000 0.441 39 P HA 0.067 nan 4.420 nan 0.000 0.269 39 P C -1.128 176.229 177.300 0.095 0.000 1.215 39 P CA 0.048 63.224 63.100 0.126 0.000 0.780 39 P CB 0.232 31.969 31.700 0.062 0.000 0.898 40 Y N 1.352 121.602 120.300 -0.082 0.000 2.338 40 Y HA 0.289 4.838 4.550 -0.002 0.000 0.328 40 Y C 0.123 175.947 175.900 -0.127 0.000 0.965 40 Y CA -0.835 57.209 58.100 -0.092 0.000 1.208 40 Y CB 1.361 39.764 38.460 -0.096 0.000 1.132 40 Y HN 0.271 nan 8.280 nan 0.000 0.469 41 Q N 6.412 126.050 119.800 -0.270 0.000 2.296 41 Q HA 0.337 4.676 4.340 -0.002 0.000 0.263 41 Q C -0.960 174.957 176.000 -0.139 0.000 1.026 41 Q CA -0.304 55.402 55.803 -0.163 0.000 0.912 41 Q CB 0.609 29.237 28.738 -0.183 0.000 1.198 41 Q HN 0.801 nan 8.270 nan 0.000 0.407 42 L N 5.765 126.977 121.223 -0.020 0.000 2.472 42 L HA 0.295 4.634 4.340 -0.002 0.000 0.260 42 L C -1.901 174.918 176.870 -0.084 0.000 1.209 42 L CA -2.085 52.733 54.840 -0.038 0.000 0.817 42 L CB 0.084 42.079 42.059 -0.106 0.000 1.106 42 L HN 0.587 nan 8.230 nan 0.000 0.479 43 P HA -0.051 nan 4.420 nan 0.000 0.264 43 P C -0.323 176.928 177.300 -0.082 0.000 1.183 43 P CA 0.351 63.386 63.100 -0.108 0.000 0.763 43 P CB 0.247 31.862 31.700 -0.142 0.000 0.807 44 E N 1.024 121.185 120.200 -0.064 0.000 2.883 44 E HA -0.327 4.022 4.350 -0.002 0.000 0.271 44 E C 0.045 176.634 176.600 -0.019 0.000 1.049 44 E CA 0.713 57.092 56.400 -0.035 0.000 0.817 44 E CB -1.671 28.015 29.700 -0.023 0.000 1.407 44 E HN 0.591 nan 8.360 nan 0.000 0.434 45 D N -0.477 119.903 120.400 -0.033 0.000 2.686 45 D HA -0.205 4.434 4.640 -0.002 0.000 0.235 45 D C -0.484 175.821 176.300 0.009 0.000 1.160 45 D CA 0.911 54.899 54.000 -0.020 0.000 0.645 45 D CB -0.711 40.081 40.800 -0.013 0.000 1.039 45 D HN 0.328 nan 8.370 nan 0.000 0.423 46 L N -0.293 120.934 121.223 0.006 0.000 2.485 46 L HA 0.491 4.830 4.340 -0.002 0.000 0.275 46 L C 1.450 178.363 176.870 0.072 0.000 1.207 46 L CA 1.643 56.512 54.840 0.048 0.000 0.855 46 L CB 0.940 43.023 42.059 0.040 0.000 1.114 46 L HN 0.189 nan 8.230 nan 0.000 0.485 47 G N 2.988 111.860 108.800 0.120 0.000 2.665 47 G HA2 0.042 4.001 3.960 -0.002 0.000 0.204 47 G HA3 0.042 4.001 3.960 -0.002 0.000 0.204 47 G C -0.938 174.087 174.900 0.208 0.000 1.883 47 G CA -0.156 45.037 45.100 0.154 0.000 0.734 47 G HN 0.522 nan 8.290 nan 0.000 0.811 48 Y N 0.510 120.876 120.300 0.109 0.000 2.346 48 Y HA 0.557 5.106 4.550 -0.002 0.000 0.330 48 Y C -0.249 175.733 175.900 0.137 0.000 1.178 48 Y CA -0.336 57.834 58.100 0.117 0.000 1.331 48 Y CB 1.345 39.860 38.460 0.093 0.000 1.253 48 Y HN 0.276 nan 8.280 nan 0.000 0.529 49 V N 5.811 125.596 119.914 -0.215 0.000 3.012 49 V HA 0.591 4.709 4.120 -0.002 0.000 0.307 49 V C -1.821 174.167 176.094 -0.176 0.000 1.166 49 V CA -0.389 61.905 62.300 -0.010 0.000 0.974 49 V CB 2.158 34.072 31.823 0.151 0.000 1.040 49 V HN 0.923 nan 8.190 nan 0.000 0.428 50 E N 4.067 124.315 120.200 0.080 0.000 2.367 50 E HA 0.917 5.266 4.350 -0.002 0.000 0.273 50 E C -0.604 175.965 176.600 -0.051 0.000 0.903 50 E CA -0.192 56.219 56.400 0.018 0.000 0.764 50 E CB 2.096 31.813 29.700 0.029 0.000 1.252 50 E HN 1.161 nan 8.360 nan 0.000 0.446 51 G N 0.863 109.324 108.800 -0.565 0.000 2.698 51 G HA2 0.624 4.583 3.960 -0.002 0.000 0.293 51 G HA3 0.624 4.583 3.960 -0.002 0.000 0.293 51 G C -1.638 172.762 174.900 -0.833 0.000 1.437 51 G CA -0.996 43.475 45.100 -1.049 0.000 0.852 51 G HN 0.533 nan 8.290 nan 0.000 0.499 52 R N 1.072 121.218 120.500 -0.590 0.000 2.668 52 R HA 0.655 4.994 4.340 -0.002 0.000 0.272 52 R C -0.741 175.370 176.300 -0.315 0.000 1.019 52 R CA -0.718 55.142 56.100 -0.399 0.000 0.894 52 R CB 1.797 31.950 30.300 -0.245 0.000 1.228 52 R HN 0.474 nan 8.270 nan 0.000 0.460 53 L N 0.913 121.989 121.223 -0.245 0.000 3.073 53 L HA 0.347 4.686 4.340 -0.002 0.000 0.194 53 L C 1.045 177.846 176.870 -0.114 0.000 1.355 53 L CA -0.510 54.234 54.840 -0.161 0.000 2.306 53 L CB -0.068 41.907 42.059 -0.140 0.000 2.239 53 L HN 0.566 nan 8.230 nan 0.000 0.978 54 E N 0.251 120.396 120.200 -0.092 0.000 2.472 54 E HA 0.190 4.538 4.350 -0.002 0.000 0.196 54 E C 0.523 177.083 176.600 -0.066 0.000 1.033 54 E CA 0.352 56.712 56.400 -0.067 0.000 0.886 54 E CB 1.001 30.672 29.700 -0.049 0.000 0.944 54 E HN 0.565 nan 8.360 nan 0.000 0.492 55 G N 0.411 109.161 108.800 -0.083 0.000 3.407 55 G HA2 0.203 4.162 3.960 -0.002 0.000 0.187 55 G HA3 0.203 4.162 3.960 -0.002 0.000 0.187 55 G C -0.085 174.763 174.900 -0.087 0.000 1.262 55 G CA -0.418 44.638 45.100 -0.074 0.000 0.808 55 G HN -0.135 nan 8.290 nan 0.000 0.687 56 E N 0.679 120.826 120.200 -0.087 0.000 2.374 56 E HA 0.238 4.587 4.350 -0.002 0.000 0.260 56 E C -0.339 176.180 176.600 -0.135 0.000 1.101 56 E CA -0.305 56.041 56.400 -0.090 0.000 0.907 56 E CB 1.775 31.433 29.700 -0.069 0.000 1.014 56 E HN 0.364 nan 8.360 nan 0.000 0.427 57 K N 1.500 121.822 120.400 -0.130 0.000 2.144 57 K HA 0.245 4.564 4.320 -0.002 0.000 0.270 57 K C -0.742 175.759 176.600 -0.165 0.000 1.005 57 K CA -0.608 55.572 56.287 -0.178 0.000 0.932 57 K CB 0.576 32.998 32.500 -0.131 0.000 1.021 57 K HN 0.181 nan 8.250 nan 0.000 0.462 58 L N 4.896 125.976 121.223 -0.238 0.000 2.313 58 L HA 0.401 4.740 4.340 -0.002 0.000 0.283 58 L C -1.517 175.272 176.870 -0.134 0.000 1.013 58 L CA -0.455 54.288 54.840 -0.161 0.000 0.816 58 L CB 1.699 43.668 42.059 -0.150 0.000 1.236 58 L HN 0.372 nan 8.230 nan 0.000 0.419 59 V N 6.679 126.536 119.914 -0.095 0.000 2.495 59 V HA 0.570 4.688 4.120 -0.002 0.000 0.298 59 V C -0.133 175.865 176.094 -0.161 0.000 1.031 59 V CA -0.419 61.786 62.300 -0.159 0.000 0.871 59 V CB 1.703 33.482 31.823 -0.075 0.000 0.988 59 V HN 0.646 nan 8.190 nan 0.000 0.432 60 I N 3.699 124.102 120.570 -0.278 0.000 2.533 60 I HA 0.501 4.670 4.170 -0.002 0.000 0.290 60 I C -0.459 175.558 176.117 -0.167 0.000 1.056 60 I CA -0.528 60.691 61.300 -0.135 0.000 1.057 60 I CB 2.456 40.437 38.000 -0.032 0.000 1.240 60 I HN 0.566 nan 8.210 nan 0.000 0.423 61 E N 5.448 125.650 120.200 0.003 0.000 2.158 61 E HA 0.410 4.759 4.350 -0.002 0.000 0.271 61 E C -1.098 175.596 176.600 0.156 0.000 0.911 61 E CA -0.822 55.643 56.400 0.109 0.000 0.767 61 E CB 1.820 31.617 29.700 0.161 0.000 1.120 61 E HN 0.444 nan 8.360 nan 0.000 0.405 62 N N 2.852 121.669 118.700 0.195 0.000 2.372 62 N HA 0.411 5.150 4.740 -0.002 0.000 0.291 62 N C -0.751 174.887 175.510 0.213 0.000 1.024 62 N CA -0.502 52.704 53.050 0.259 0.000 0.873 62 N CB 1.823 40.478 38.487 0.280 0.000 1.206 62 N HN 0.248 nan 8.380 nan 0.000 0.486 63 R N 0.554 121.208 120.500 0.256 0.000 2.686 63 R HA 0.632 4.971 4.340 -0.002 0.000 0.286 63 R C -1.302 175.041 176.300 0.072 0.000 0.969 63 R CA -0.609 55.578 56.100 0.145 0.000 0.898 63 R CB 2.085 32.567 30.300 0.303 0.000 1.183 63 R HN 0.485 nan 8.270 nan 0.000 0.456 64 C N 3.234 122.280 119.300 -0.422 0.000 2.931 64 C HA 0.627 5.086 4.460 -0.002 0.000 0.370 64 C C -1.626 172.940 174.990 -0.706 0.000 1.071 64 C CA -0.638 58.166 59.018 -0.356 0.000 1.266 64 C CB 0.507 28.142 27.740 -0.175 0.000 1.691 64 C HN 0.876 nan 8.230 nan 0.000 0.511 65 Y N 2.765 123.101 120.300 0.061 0.000 2.705 65 Y HA 0.758 5.307 4.550 -0.001 0.000 0.332 65 Y C -0.151 175.751 175.900 0.004 0.000 1.157 65 Y CA -0.738 57.386 58.100 0.040 0.000 1.091 65 Y CB 1.241 39.682 38.460 -0.030 0.000 1.301 65 Y HN 0.718 nan 8.280 nan 0.000 0.488 66 Q N -0.415 119.511 119.800 0.210 0.000 2.482 66 Q HA 0.777 5.116 4.340 -0.002 0.000 0.286 66 Q C -1.454 174.610 176.000 0.107 0.000 1.007 66 Q CA -1.095 54.799 55.803 0.151 0.000 0.801 66 Q CB 2.907 31.781 28.738 0.226 0.000 1.455 66 Q HN 0.761 nan 8.270 nan 0.000 0.398 67 T N -3.636 110.970 114.554 0.086 0.000 2.804 67 T HA 0.530 4.879 4.350 -0.002 0.000 0.290 67 T C -2.324 172.349 174.700 -0.044 0.000 1.099 67 T CA -1.698 60.410 62.100 0.013 0.000 1.011 67 T CB 1.396 70.259 68.868 -0.008 0.000 1.291 67 T HN 0.351 nan 8.240 nan 0.000 0.523 68 P HA 0.038 nan 4.420 nan 0.000 0.220 68 P C 1.106 178.272 177.300 -0.222 0.000 1.148 68 P CA 0.969 64.005 63.100 -0.107 0.000 0.803 68 P CB 0.062 31.692 31.700 -0.117 0.000 0.782 69 Q N -2.000 117.480 119.800 -0.533 0.000 2.376 69 Q HA 0.164 4.503 4.340 -0.002 0.000 0.206 69 Q C 0.006 175.605 176.000 -0.669 0.000 0.921 69 Q CA 0.550 55.858 55.803 -0.826 0.000 0.911 69 Q CB -0.048 27.921 28.738 -1.282 0.000 1.032 69 Q HN 0.277 nan 8.270 nan 0.000 0.510 70 F N -0.246 119.657 119.950 -0.079 0.000 2.445 70 F HA 0.398 4.924 4.527 -0.002 0.000 0.348 70 F C 1.130 176.938 175.800 0.013 0.000 1.125 70 F CA -1.041 56.938 58.000 -0.034 0.000 0.983 70 F CB 1.176 40.109 39.000 -0.113 0.000 1.198 70 F HN -0.154 nan 8.300 nan 0.000 0.436 71 R N 2.453 123.091 120.500 0.230 0.000 2.091 71 R HA -0.074 4.265 4.340 -0.002 0.000 0.238 71 R C 0.046 176.422 176.300 0.127 0.000 1.136 71 R CA 1.550 57.758 56.100 0.180 0.000 0.959 71 R CB 0.216 30.613 30.300 0.162 0.000 0.856 71 R HN 0.633 nan 8.270 nan 0.000 0.437 72 K N -0.040 120.404 120.400 0.073 0.000 2.587 72 K HA 0.187 4.506 4.320 -0.002 0.000 0.256 72 K C -1.681 174.924 176.600 0.009 0.000 0.974 72 K CA -0.369 55.786 56.287 -0.221 0.000 0.855 72 K CB 1.317 33.475 32.500 -0.570 0.000 1.292 72 K HN -0.011 nan 8.250 nan 0.000 0.444 73 M N 4.846 124.372 119.600 -0.122 0.000 2.023 73 M HA 0.212 4.691 4.480 -0.002 0.000 0.325 73 M C -0.982 175.368 176.300 0.082 0.000 0.963 73 M CA -0.581 54.583 55.300 -0.227 0.000 0.928 73 M CB 1.336 33.412 32.600 -0.873 0.000 1.429 73 M HN 0.522 nan 8.290 nan 0.000 0.404 74 H N 3.495 122.702 119.070 0.228 0.000 2.511 74 H HA 0.549 5.104 4.556 -0.002 0.000 0.328 74 H C -1.834 173.763 175.328 0.449 0.000 1.044 74 H CA -0.934 55.288 56.048 0.290 0.000 1.212 74 H CB 1.616 31.513 29.762 0.226 0.000 1.428 74 H HN 0.575 nan 8.280 nan 0.000 0.483 75 L N 5.761 127.267 121.223 0.472 0.000 2.319 75 L HA 0.310 4.649 4.340 -0.002 0.000 0.281 75 L C -0.841 176.087 176.870 0.098 0.000 1.005 75 L CA -0.306 54.670 54.840 0.226 0.000 0.828 75 L CB 1.407 43.597 42.059 0.218 0.000 1.227 75 L HN 0.676 nan 8.230 nan 0.000 0.415 76 E N 5.736 125.931 120.200 -0.007 0.000 2.199 76 E HA 0.474 4.823 4.350 -0.002 0.000 0.269 76 E C -1.881 174.764 176.600 0.074 0.000 0.899 76 E CA -0.578 55.833 56.400 0.018 0.000 0.772 76 E CB 1.603 31.240 29.700 -0.104 0.000 1.155 76 E HN 0.710 nan 8.360 nan 0.000 0.408 77 L N 2.253 123.525 121.223 0.081 0.000 2.362 77 L HA 0.834 5.173 4.340 -0.002 0.000 0.271 77 L C -0.390 176.513 176.870 0.056 0.000 1.002 77 L CA -0.831 54.050 54.840 0.069 0.000 0.818 77 L CB 1.951 44.053 42.059 0.071 0.000 1.298 77 L HN 0.626 nan 8.230 nan 0.000 0.420 78 A N 2.813 125.660 122.820 0.045 0.000 2.587 78 A HA 0.848 5.167 4.320 -0.002 0.000 0.293 78 A C -1.394 176.202 177.584 0.020 0.000 1.087 78 A CA -0.711 51.341 52.037 0.026 0.000 0.692 78 A CB 2.175 21.194 19.000 0.031 0.000 1.291 78 A HN 0.649 nan 8.150 nan 0.000 0.407 79 K N 0.745 121.148 120.400 0.005 0.000 2.513 79 K HA 0.542 4.861 4.320 -0.002 0.000 0.251 79 K C -1.618 174.973 176.600 -0.015 0.000 0.939 79 K CA -0.618 55.670 56.287 0.003 0.000 0.793 79 K CB 2.533 35.039 32.500 0.011 0.000 1.241 79 K HN 0.427 nan 8.250 nan 0.000 0.431 80 V N 3.000 122.905 119.914 -0.015 0.000 2.364 80 V HA 0.397 4.516 4.120 -0.002 0.000 0.272 80 V C 0.984 177.061 176.094 -0.029 0.000 1.036 80 V CA 0.272 62.553 62.300 -0.032 0.000 0.880 80 V CB 0.364 32.170 31.823 -0.028 0.000 0.991 80 V HN 1.106 nan 8.190 nan 0.000 0.460 81 G N 6.245 115.022 108.800 -0.039 0.000 2.596 81 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.295 81 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.295 81 G C 0.590 175.481 174.900 -0.016 0.000 1.240 81 G CA 0.832 45.913 45.100 -0.031 0.000 0.985 81 G HN 0.800 nan 8.290 nan 0.000 0.555 82 K N 0.313 120.706 120.400 -0.012 0.000 2.242 82 K HA 0.415 4.734 4.320 -0.002 0.000 0.200 82 K C 2.342 178.941 176.600 -0.002 0.000 1.050 82 K CA 1.658 57.942 56.287 -0.005 0.000 0.981 82 K CB -0.252 32.245 32.500 -0.005 0.000 0.795 82 K HN 0.897 nan 8.250 nan 0.000 0.477 83 G N -0.014 108.783 108.800 -0.005 0.000 2.833 83 G HA2 0.151 4.110 3.960 -0.002 0.000 0.214 83 G HA3 0.151 4.110 3.960 -0.002 0.000 0.214 83 G C -0.542 174.357 174.900 -0.002 0.000 1.075 83 G CA -0.258 44.840 45.100 -0.003 0.000 0.799 83 G HN 0.110 nan 8.290 nan 0.000 0.541 84 L N 2.468 123.690 121.223 -0.002 0.000 2.255 84 L HA 0.556 4.895 4.340 -0.002 0.000 0.289 84 L C -1.562 175.311 176.870 0.006 0.000 1.046 84 L CA -0.833 54.008 54.840 0.001 0.000 0.816 84 L CB 1.189 43.248 42.059 0.001 0.000 1.197 84 L HN -0.144 nan 8.230 nan 0.000 0.427 85 D N 5.796 126.201 120.400 0.008 0.000 2.248 85 D HA 0.614 5.253 4.640 -0.002 0.000 0.246 85 D C -0.611 175.701 176.300 0.019 0.000 1.027 85 D CA 0.164 54.172 54.000 0.014 0.000 0.853 85 D CB 2.206 43.013 40.800 0.011 0.000 1.243 85 D HN 0.352 nan 8.370 nan 0.000 0.462 86 I N 1.157 121.746 120.570 0.031 0.000 2.619 86 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 86 I C -1.000 175.151 176.117 0.055 0.000 1.100 86 I CA -0.867 60.461 61.300 0.045 0.000 1.043 86 I CB 2.653 40.690 38.000 0.060 0.000 1.239 86 I HN 0.071 nan 8.210 nan 0.000 0.420 87 L N 5.602 126.861 121.223 0.060 0.000 2.362 87 L HA 0.615 4.954 4.340 -0.002 0.000 0.275 87 L C -1.316 175.619 176.870 0.107 0.000 0.998 87 L CA -0.369 54.514 54.840 0.071 0.000 0.820 87 L CB 1.558 43.645 42.059 0.046 0.000 1.270 87 L HN 0.729 nan 8.230 nan 0.000 0.415 88 H N 4.358 123.428 119.070 0.001 0.000 2.589 88 H HA 0.606 5.161 4.556 -0.002 0.000 0.351 88 H C -1.619 173.692 175.328 -0.028 0.000 1.074 88 H CA -0.510 55.532 56.048 -0.010 0.000 1.203 88 H CB 1.770 31.506 29.762 -0.044 0.000 1.558 88 H HN 0.808 nan 8.280 nan 0.000 0.522 89 C N 6.149 125.177 119.300 -0.454 0.000 2.608 89 C HA 0.708 5.167 4.460 -0.002 0.000 0.325 89 C C -1.654 173.165 174.990 -0.284 0.000 1.147 89 C CA -0.297 58.599 59.018 -0.204 0.000 1.359 89 C CB 0.077 27.876 27.740 0.099 0.000 1.912 89 C HN 0.706 nan 8.230 nan 0.000 0.466 90 V N 7.000 126.843 119.914 -0.119 0.000 2.709 90 V HA 0.547 4.666 4.120 -0.002 0.000 0.308 90 V C -0.291 175.795 176.094 -0.013 0.000 1.062 90 V CA -0.426 61.769 62.300 -0.174 0.000 0.901 90 V CB 1.933 33.438 31.823 -0.531 0.000 1.003 90 V HN 0.907 nan 8.190 nan 0.000 0.425 91 M N 4.883 124.490 119.600 0.011 0.000 2.047 91 M HA 0.523 5.002 4.480 -0.002 0.000 0.342 91 M C -1.234 175.018 176.300 -0.080 0.000 1.058 91 M CA -0.026 55.256 55.300 -0.030 0.000 0.991 91 M CB 0.783 33.309 32.600 -0.123 0.000 1.474 91 M HN 0.450 nan 8.290 nan 0.000 0.419 92 F N 5.300 125.303 119.950 0.088 0.000 2.420 92 F HA 0.376 4.902 4.527 -0.001 0.000 0.352 92 F C -1.744 174.164 175.800 0.181 0.000 1.108 92 F CA -1.809 56.248 58.000 0.094 0.000 1.162 92 F CB 0.446 39.477 39.000 0.051 0.000 1.118 92 F HN 0.316 nan 8.300 nan 0.000 0.510 93 P HA 0.041 nan 4.420 nan 0.000 0.277 93 P C -0.668 176.764 177.300 0.220 0.000 1.240 93 P CA -0.405 62.885 63.100 0.317 0.000 0.798 93 P CB 0.880 32.722 31.700 0.236 0.000 0.979 94 E N 3.274 123.574 120.200 0.167 0.000 2.299 94 E HA 0.056 4.404 4.350 -0.002 0.000 0.272 94 E C -1.569 175.100 176.600 0.115 0.000 1.043 94 E CA -1.425 55.064 56.400 0.149 0.000 0.895 94 E CB 0.077 29.893 29.700 0.193 0.000 1.011 94 E HN 0.308 nan 8.360 nan 0.000 0.432 95 P HA -0.175 nan 4.420 nan 0.000 0.218 95 P C 1.479 178.766 177.300 -0.020 0.000 1.148 95 P CA 0.495 63.632 63.100 0.062 0.000 0.822 95 P CB 0.204 31.960 31.700 0.094 0.000 0.784 96 L N -1.596 119.579 121.223 -0.080 0.000 2.137 96 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 96 L C 1.713 178.346 176.870 -0.395 0.000 1.085 96 L CA 1.983 56.666 54.840 -0.263 0.000 0.760 96 L CB -1.224 40.587 42.059 -0.414 0.000 0.893 96 L HN 0.019 nan 8.230 nan 0.000 0.434 97 Y N -0.751 119.481 120.300 -0.115 0.000 2.462 97 Y HA 0.381 4.930 4.550 -0.001 0.000 0.261 97 Y C 1.881 177.646 175.900 -0.224 0.000 1.146 97 Y CA 0.266 58.277 58.100 -0.149 0.000 1.283 97 Y CB -0.170 38.190 38.460 -0.167 0.000 1.090 97 Y HN 0.206 nan 8.280 nan 0.000 0.526 98 G N 0.975 109.611 108.800 -0.274 0.000 2.179 98 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.257 98 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.257 98 G C 0.056 174.723 174.900 -0.387 0.000 1.010 98 G CA 0.146 44.755 45.100 -0.818 0.000 0.736 98 G HN 0.267 nan 8.290 nan 0.000 0.513 99 L N 1.170 122.332 121.223 -0.101 0.000 2.436 99 L HA 0.392 4.731 4.340 -0.002 0.000 0.265 99 L C -0.970 175.918 176.870 0.029 0.000 1.168 99 L CA -2.051 52.819 54.840 0.051 0.000 0.815 99 L CB 0.394 42.568 42.059 0.191 0.000 1.109 99 L HN -0.013 nan 8.230 nan 0.000 0.462 100 P HA 0.137 nan 4.420 nan 0.000 0.274 100 P C -0.976 176.289 177.300 -0.058 0.000 1.260 100 P CA -0.404 62.602 63.100 -0.158 0.000 0.793 100 P CB 0.589 32.031 31.700 -0.430 0.000 1.048 101 L N 0.554 121.666 121.223 -0.186 0.000 2.265 101 L HA 0.355 4.694 4.340 -0.002 0.000 0.288 101 L C 0.526 177.252 176.870 -0.240 0.000 1.058 101 L CA -0.544 54.141 54.840 -0.258 0.000 0.809 101 L CB -0.139 41.535 42.059 -0.641 0.000 1.179 101 L HN 0.260 nan 8.230 nan 0.000 0.429 102 F N 2.756 122.515 119.950 -0.318 0.000 2.427 102 F HA 0.670 5.195 4.527 -0.002 0.000 0.352 102 F C 0.588 176.316 175.800 -0.120 0.000 1.100 102 F CA -0.109 57.743 58.000 -0.246 0.000 1.191 102 F CB 0.856 39.724 39.000 -0.220 0.000 1.128 102 F HN 0.400 nan 8.300 nan 0.000 0.533 103 G N 3.988 112.222 108.800 -0.945 0.000 2.706 103 G HA2 0.560 4.519 3.960 -0.002 0.000 0.297 103 G HA3 0.560 4.519 3.960 -0.002 0.000 0.297 103 G C -2.230 172.200 174.900 -0.783 0.000 1.403 103 G CA -0.720 43.987 45.100 -0.656 0.000 0.954 103 G HN 1.008 nan 8.290 nan 0.000 0.500 104 C N 1.076 120.096 119.300 -0.468 0.000 3.170 104 C HA 0.856 5.315 4.460 -0.002 0.000 0.319 104 C C -2.072 172.857 174.990 -0.103 0.000 1.260 104 C CA -0.628 58.258 59.018 -0.220 0.000 1.374 104 C CB 1.789 29.466 27.740 -0.105 0.000 1.739 104 C HN 0.823 nan 8.230 nan 0.000 0.479 105 D N 3.451 123.836 120.400 -0.025 0.000 2.936 105 D HA 0.627 5.266 4.640 -0.002 0.000 0.238 105 D C -1.237 175.065 176.300 0.002 0.000 1.248 105 D CA -0.219 53.792 54.000 0.018 0.000 0.903 105 D CB 1.447 42.277 40.800 0.050 0.000 1.544 105 D HN 0.540 nan 8.370 nan 0.000 0.543 106 I N 3.321 123.896 120.570 0.008 0.000 2.466 106 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 106 I C -0.404 175.706 176.117 -0.011 0.000 1.026 106 I CA -0.905 60.371 61.300 -0.041 0.000 1.078 106 I CB 1.601 39.572 38.000 -0.049 0.000 1.249 106 I HN 0.153 nan 8.210 nan 0.000 0.429 107 V N 4.732 124.633 119.914 -0.021 0.000 2.487 107 V HA 0.878 4.997 4.120 -0.002 0.000 0.298 107 V C 0.061 176.144 176.094 -0.017 0.000 1.028 107 V CA -0.510 61.791 62.300 0.001 0.000 0.860 107 V CB 1.791 33.630 31.823 0.026 0.000 0.991 107 V HN 0.919 nan 8.190 nan 0.000 0.427 108 A N 3.169 125.982 122.820 -0.011 0.000 2.475 108 A HA 1.006 5.325 4.320 -0.002 0.000 0.301 108 A C -0.080 177.499 177.584 -0.009 0.000 1.059 108 A CA -0.015 52.011 52.037 -0.018 0.000 0.710 108 A CB 2.082 21.067 19.000 -0.024 0.000 1.288 108 A HN 1.132 nan 8.150 nan 0.000 0.408 109 G N -0.130 108.663 108.800 -0.011 0.000 3.140 109 G HA2 0.625 4.584 3.960 -0.002 0.000 0.271 109 G HA3 0.625 4.584 3.960 -0.002 0.000 0.271 109 G C -2.162 172.733 174.900 -0.009 0.000 1.370 109 G CA -1.285 43.811 45.100 -0.007 0.000 1.014 109 G HN 0.348 nan 8.290 nan 0.000 0.541 110 P HA -0.041 nan 4.420 nan 0.000 0.217 110 P C 1.808 179.103 177.300 -0.009 0.000 1.148 110 P CA 1.643 64.739 63.100 -0.007 0.000 0.828 110 P CB 0.094 31.791 31.700 -0.006 0.000 0.783 111 G N -1.777 107.017 108.800 -0.010 0.000 2.776 111 G HA2 0.333 4.292 3.960 -0.002 0.000 0.209 111 G HA3 0.333 4.292 3.960 -0.002 0.000 0.209 111 G C 0.734 175.624 174.900 -0.017 0.000 1.145 111 G CA 0.471 45.563 45.100 -0.013 0.000 0.791 111 G HN 0.628 nan 8.290 nan 0.000 0.530 112 G N -1.485 107.304 108.800 -0.018 0.000 2.549 112 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.404 112 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.404 112 G C -0.453 174.426 174.900 -0.035 0.000 1.292 112 G CA -0.507 44.578 45.100 -0.025 0.000 0.935 112 G HN 0.675 nan 8.290 nan 0.000 0.512 113 V N 1.522 121.405 119.914 -0.052 0.000 2.521 113 V HA 0.388 4.507 4.120 -0.002 0.000 0.286 113 V C 1.807 177.858 176.094 -0.072 0.000 1.034 113 V CA 1.167 63.423 62.300 -0.074 0.000 1.045 113 V CB 1.054 32.804 31.823 -0.121 0.000 0.974 113 V HN 1.594 nan 8.190 nan 0.000 0.480 114 S N 3.350 119.018 115.700 -0.054 0.000 2.475 114 S HA 0.421 4.890 4.470 -0.002 0.000 0.224 114 S C 0.660 175.238 174.600 -0.036 0.000 1.042 114 S CA 0.371 58.547 58.200 -0.039 0.000 0.935 114 S CB 0.375 63.570 63.200 -0.009 0.000 0.801 114 S HN 1.145 nan 8.310 nan 0.000 0.509 115 A N 0.428 123.230 122.820 -0.030 0.000 2.427 115 A HA 0.858 5.177 4.320 -0.002 0.000 0.298 115 A C -0.824 176.705 177.584 -0.091 0.000 1.036 115 A CA -0.302 51.756 52.037 0.036 0.000 0.701 115 A CB 1.544 20.636 19.000 0.154 0.000 1.250 115 A HN 1.039 nan 8.150 nan 0.000 0.412 116 A N 1.896 124.621 122.820 -0.159 0.000 2.375 116 A HA 0.716 5.035 4.320 -0.002 0.000 0.295 116 A C -1.181 176.316 177.584 -0.144 0.000 1.066 116 A CA -0.289 51.484 52.037 -0.441 0.000 0.722 116 A CB 0.737 19.008 19.000 -1.215 0.000 1.206 116 A HN 1.867 nan 8.150 nan 0.000 0.435 117 I N 1.693 122.269 120.570 0.011 0.000 2.545 117 I HA 0.880 5.049 4.170 -0.002 0.000 0.292 117 I C -0.337 175.856 176.117 0.126 0.000 1.040 117 I CA -0.458 60.857 61.300 0.026 0.000 1.068 117 I CB 1.837 39.659 38.000 -0.298 0.000 1.251 117 I HN 1.144 nan 8.210 nan 0.000 0.424 118 A N 4.789 127.654 122.820 0.076 0.000 2.574 118 A HA 0.800 5.119 4.320 -0.002 0.000 0.297 118 A C -1.781 175.842 177.584 0.064 0.000 1.062 118 A CA -0.411 51.619 52.037 -0.011 0.000 0.686 118 A CB 1.370 20.326 19.000 -0.074 0.000 1.285 118 A HN 0.694 nan 8.150 nan 0.000 0.403 119 D N 0.004 120.388 120.400 -0.026 0.000 2.623 119 D HA 0.544 5.183 4.640 -0.002 0.000 0.241 119 D C -1.697 174.505 176.300 -0.163 0.000 1.241 119 D CA -0.274 53.713 54.000 -0.020 0.000 0.788 119 D CB 1.403 42.207 40.800 0.007 0.000 1.413 119 D HN 0.407 nan 8.370 nan 0.000 0.429 120 L N 1.965 123.038 121.223 -0.251 0.000 2.295 120 L HA 0.508 4.847 4.340 -0.002 0.000 0.281 120 L C -0.391 176.404 176.870 -0.126 0.000 1.018 120 L CA -0.482 54.208 54.840 -0.250 0.000 0.841 120 L CB 1.519 43.367 42.059 -0.353 0.000 1.218 120 L HN 0.194 nan 8.230 nan 0.000 0.424 121 S N 4.421 120.077 115.700 -0.074 0.000 2.525 121 S HA 0.518 4.987 4.470 -0.002 0.000 0.290 121 S C -2.386 172.191 174.600 -0.040 0.000 1.152 121 S CA -1.238 56.986 58.200 0.041 0.000 1.072 121 S CB 1.383 64.697 63.200 0.190 0.000 1.027 121 S HN 0.342 nan 8.310 nan 0.000 0.500 122 P HA 0.182 nan 4.420 nan 0.000 0.274 122 P C 0.375 177.701 177.300 0.044 0.000 1.231 122 P CA -0.242 62.868 63.100 0.017 0.000 0.790 122 P CB 0.623 32.349 31.700 0.044 0.000 0.951 123 T N -2.663 111.939 114.554 0.079 0.000 2.975 123 T HA 0.113 4.462 4.350 -0.002 0.000 0.257 123 T C 0.686 175.403 174.700 0.029 0.000 1.003 123 T CA -0.007 62.168 62.100 0.125 0.000 0.932 123 T CB -0.165 68.855 68.868 0.253 0.000 1.087 123 T HN 0.307 nan 8.240 nan 0.000 0.512 124 Q N 1.438 121.236 119.800 -0.004 0.000 2.421 124 Q HA 0.362 4.701 4.340 -0.002 0.000 0.255 124 Q C 0.860 176.804 176.000 -0.093 0.000 1.013 124 Q CA -0.247 55.477 55.803 -0.131 0.000 0.895 124 Q CB 0.894 29.610 28.738 -0.036 0.000 1.271 124 Q HN 0.212 nan 8.270 nan 0.000 0.460 125 S N 1.378 117.005 115.700 -0.120 0.000 2.423 125 S HA -0.141 4.327 4.470 -0.002 0.000 0.231 125 S C 1.040 175.606 174.600 -0.056 0.000 1.014 125 S CA 1.382 59.530 58.200 -0.086 0.000 0.965 125 S CB -0.127 63.022 63.200 -0.086 0.000 0.785 125 S HN 0.769 nan 8.310 nan 0.000 0.495 126 D N 0.794 121.170 120.400 -0.040 0.000 2.363 126 D HA -0.068 4.571 4.640 -0.002 0.000 0.226 126 D C 0.499 176.797 176.300 -0.005 0.000 1.020 126 D CA 0.070 54.059 54.000 -0.018 0.000 0.892 126 D CB -0.516 40.280 40.800 -0.006 0.000 0.900 126 D HN 0.261 nan 8.370 nan 0.000 0.531 127 R N -1.356 119.142 120.500 -0.004 0.000 3.875 127 R HA -0.145 4.194 4.340 -0.002 0.000 0.321 127 R C -0.532 175.788 176.300 0.033 0.000 1.196 127 R CA 0.771 56.880 56.100 0.016 0.000 0.868 127 R CB -1.731 28.576 30.300 0.011 0.000 1.333 127 R HN 0.328 nan 8.270 nan 0.000 0.522 128 Q N 0.571 120.393 119.800 0.037 0.000 2.266 128 Q HA 0.441 4.780 4.340 -0.002 0.000 0.261 128 Q C 0.466 176.506 176.000 0.067 0.000 0.985 128 Q CA -0.747 55.092 55.803 0.059 0.000 0.873 128 Q CB 1.370 30.144 28.738 0.060 0.000 1.306 128 Q HN 0.165 nan 8.270 nan 0.000 0.447 129 L N 2.593 123.868 121.223 0.087 0.000 2.473 129 L HA 0.207 4.546 4.340 -0.002 0.000 0.268 129 L C -1.938 174.992 176.870 0.100 0.000 1.215 129 L CA -1.589 53.284 54.840 0.056 0.000 0.823 129 L CB -0.036 42.069 42.059 0.078 0.000 1.099 129 L HN 0.269 nan 8.230 nan 0.000 0.483 130 P HA -0.032 nan 4.420 nan 0.000 0.268 130 P C -0.019 177.406 177.300 0.207 0.000 1.208 130 P CA 0.033 63.242 63.100 0.182 0.000 0.777 130 P CB 0.675 32.528 31.700 0.254 0.000 0.875 131 A N 3.275 126.187 122.820 0.153 0.000 1.917 131 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 131 A C 2.150 179.805 177.584 0.119 0.000 1.182 131 A CA 2.508 54.619 52.037 0.123 0.000 0.633 131 A CB -1.764 17.291 19.000 0.091 0.000 0.819 131 A HN 0.567 nan 8.150 nan 0.000 0.448 132 A N -1.662 121.230 122.820 0.121 0.000 1.902 132 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 132 A C 2.085 179.672 177.584 0.006 0.000 1.181 132 A CA 1.592 53.658 52.037 0.048 0.000 0.623 132 A CB -0.774 18.233 19.000 0.012 0.000 0.818 132 A HN 0.600 nan 8.150 nan 0.000 0.443 133 Y N 0.146 120.454 120.300 0.014 0.000 2.200 133 Y HA -0.224 4.326 4.550 -0.001 0.000 0.290 133 Y C 2.792 178.623 175.900 -0.116 0.000 1.137 133 Y CA 1.875 59.948 58.100 -0.044 0.000 1.163 133 Y CB -0.453 37.984 38.460 -0.038 0.000 0.988 133 Y HN 0.405 nan 8.280 nan 0.000 0.518 134 Q N 0.138 120.019 119.800 0.134 0.000 2.096 134 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 134 Q C 2.235 178.265 176.000 0.049 0.000 0.982 134 Q CA 1.866 57.732 55.803 0.105 0.000 0.850 134 Q CB -0.223 28.623 28.738 0.180 0.000 0.901 134 Q HN 0.418 nan 8.270 nan 0.000 0.422 135 K N 0.229 120.656 120.400 0.045 0.000 2.001 135 K HA -0.108 4.211 4.320 -0.002 0.000 0.208 135 K C 2.250 178.844 176.600 -0.011 0.000 1.048 135 K CA 1.515 57.819 56.287 0.028 0.000 0.932 135 K CB 0.043 32.558 32.500 0.025 0.000 0.715 135 K HN -0.001 nan 8.250 nan 0.000 0.437 136 S N 1.093 116.763 115.700 -0.049 0.000 2.382 136 S HA -0.075 4.394 4.470 -0.002 0.000 0.228 136 S C 1.834 176.389 174.600 -0.074 0.000 1.027 136 S CA 0.989 59.149 58.200 -0.066 0.000 0.991 136 S CB -0.152 62.986 63.200 -0.103 0.000 0.823 136 S HN 0.234 nan 8.310 nan 0.000 0.469 137 L N 1.025 122.146 121.223 -0.170 0.000 2.072 137 L HA -0.059 4.280 4.340 -0.002 0.000 0.205 137 L C 2.793 179.615 176.870 -0.079 0.000 1.079 137 L CA 1.033 55.709 54.840 -0.272 0.000 0.752 137 L CB -0.694 40.809 42.059 -0.926 0.000 0.906 137 L HN 0.305 nan 8.230 nan 0.000 0.436 138 A N 0.116 122.939 122.820 0.005 0.000 1.917 138 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 138 A C 2.114 179.751 177.584 0.089 0.000 1.182 138 A CA 1.971 54.097 52.037 0.149 0.000 0.633 138 A CB -0.565 18.523 19.000 0.147 0.000 0.819 138 A HN 0.465 nan 8.150 nan 0.000 0.448 139 E N -0.325 119.901 120.200 0.044 0.000 2.331 139 E HA -0.121 4.228 4.350 -0.002 0.000 0.199 139 E C 1.639 178.260 176.600 0.035 0.000 1.008 139 E CA 0.741 57.160 56.400 0.031 0.000 0.843 139 E CB -0.284 29.422 29.700 0.009 0.000 0.761 139 E HN 0.683 nan 8.360 nan 0.000 0.507 140 L N -0.163 121.091 121.223 0.051 0.000 2.376 140 L HA 0.027 4.366 4.340 -0.002 0.000 0.219 140 L C 1.208 178.112 176.870 0.057 0.000 1.133 140 L CA 0.363 55.237 54.840 0.058 0.000 0.816 140 L CB -0.866 41.251 42.059 0.097 0.000 0.933 140 L HN 0.178 nan 8.230 nan 0.000 0.449 141 G N -0.783 108.061 108.800 0.073 0.000 2.814 141 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.677 141 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.677 141 G C -0.301 174.649 174.900 0.083 0.000 1.429 141 G CA -0.317 44.822 45.100 0.065 0.000 0.868 141 G HN 0.416 nan 8.290 nan 0.000 0.553 142 Q N 1.432 121.269 119.800 0.062 0.000 2.307 142 Q HA 0.657 4.996 4.340 -0.002 0.000 0.259 142 Q C -0.791 175.211 176.000 0.002 0.000 0.998 142 Q CA -0.639 55.201 55.803 0.061 0.000 0.923 142 Q CB 0.138 28.904 28.738 0.047 0.000 1.196 142 Q HN 1.042 nan 8.270 nan 0.000 0.416 143 P HA 0.538 nan 4.420 nan 0.000 0.278 143 P C -0.608 176.525 177.300 -0.278 0.000 1.238 143 P CA 0.037 63.026 63.100 -0.185 0.000 0.794 143 P CB 0.960 32.563 31.700 -0.161 0.000 0.955 144 E N 2.362 122.304 120.200 -0.430 0.000 2.174 144 E HA 0.542 4.891 4.350 -0.002 0.000 0.282 144 E C -1.413 174.850 176.600 -0.561 0.000 0.992 144 E CA -0.628 55.584 56.400 -0.314 0.000 0.803 144 E CB 0.537 30.124 29.700 -0.189 0.000 1.090 144 E HN 0.489 nan 8.360 nan 0.000 0.396 145 F N 0.970 120.933 119.950 0.022 0.000 2.547 145 F HA 0.303 4.829 4.527 -0.002 0.000 0.316 145 F C 1.320 177.118 175.800 -0.004 0.000 1.121 145 F CA -0.720 57.289 58.000 0.016 0.000 0.911 145 F CB 2.826 41.844 39.000 0.031 0.000 1.179 145 F HN 0.624 nan 8.300 nan 0.000 0.443 146 E N 1.048 121.357 120.200 0.182 0.000 2.208 146 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 146 E C -0.069 176.561 176.600 0.049 0.000 0.988 146 E CA 0.887 57.336 56.400 0.081 0.000 0.828 146 E CB 0.167 29.899 29.700 0.054 0.000 0.763 146 E HN 0.572 nan 8.360 nan 0.000 0.478 147 Q N 1.374 121.201 119.800 0.044 0.000 2.907 147 Q HA 0.166 4.505 4.340 -0.002 0.000 0.262 147 Q C -0.867 175.080 176.000 -0.087 0.000 0.997 147 Q CA -0.318 55.465 55.803 -0.032 0.000 0.797 147 Q CB 1.169 29.873 28.738 -0.056 0.000 1.228 147 Q HN 0.058 nan 8.270 nan 0.000 0.466 148 Q N 1.344 121.104 119.800 -0.067 0.000 2.373 148 Q HA 0.270 4.609 4.340 -0.002 0.000 0.255 148 Q C -0.142 175.704 176.000 -0.257 0.000 0.980 148 Q CA 0.394 56.123 55.803 -0.123 0.000 0.882 148 Q CB 1.221 29.934 28.738 -0.041 0.000 1.249 148 Q HN 0.357 nan 8.270 nan 0.000 0.438 149 R N 1.011 121.225 120.500 -0.478 0.000 2.562 149 R HA 0.280 4.619 4.340 -0.002 0.000 0.298 149 R C -0.399 175.623 176.300 -0.463 0.000 0.961 149 R CA -0.645 55.026 56.100 -0.715 0.000 0.881 149 R CB 1.803 31.126 30.300 -1.628 0.000 1.159 149 R HN 0.572 nan 8.270 nan 0.000 0.450 150 E N 3.120 123.193 120.200 -0.211 0.000 2.316 150 E HA 0.110 4.459 4.350 -0.002 0.000 0.275 150 E C -0.530 176.171 176.600 0.169 0.000 1.029 150 E CA -0.392 56.002 56.400 -0.009 0.000 0.871 150 E CB 0.744 30.433 29.700 -0.018 0.000 1.022 150 E HN 0.351 nan 8.360 nan 0.000 0.418 151 L N 6.250 127.587 121.223 0.191 0.000 2.467 151 L HA 0.231 4.570 4.340 -0.002 0.000 0.270 151 L C -1.651 175.172 176.870 -0.077 0.000 1.205 151 L CA -1.613 53.278 54.840 0.085 0.000 0.828 151 L CB 0.109 42.156 42.059 -0.020 0.000 1.101 151 L HN 0.584 nan 8.230 nan 0.000 0.479 152 P HA 0.189 nan 4.420 nan 0.000 0.274 152 P C -2.313 174.769 177.300 -0.362 0.000 1.256 152 P CA -1.510 61.413 63.100 -0.295 0.000 0.795 152 P CB 0.019 31.490 31.700 -0.383 0.000 1.038 153 P HA -0.129 nan 4.420 nan 0.000 0.216 153 P C 1.503 178.754 177.300 -0.082 0.000 1.150 153 P CA 1.517 64.565 63.100 -0.086 0.000 0.843 153 P CB -0.515 31.191 31.700 0.010 0.000 0.787 154 W N -0.874 120.394 121.300 -0.053 0.000 2.611 154 W HA 0.127 4.786 4.660 -0.001 0.000 0.251 154 W C 1.169 177.571 176.519 -0.195 0.000 1.265 154 W CA 0.600 57.867 57.345 -0.130 0.000 1.295 154 W CB -1.866 27.496 29.460 -0.164 0.000 1.129 154 W HN -0.074 nan 8.180 nan 0.000 0.630 155 G N 2.149 110.579 108.800 -0.617 0.000 2.956 155 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.207 155 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.207 155 G C 1.240 176.015 174.900 -0.208 0.000 1.162 155 G CA 0.619 45.409 45.100 -0.517 0.000 0.796 155 G HN 0.443 nan 8.290 nan 0.000 0.527 156 E N 1.137 121.254 120.200 -0.137 0.000 2.273 156 E HA -0.255 4.094 4.350 -0.002 0.000 0.198 156 E C 2.170 178.734 176.600 -0.060 0.000 1.002 156 E CA 1.307 57.678 56.400 -0.048 0.000 0.828 156 E CB -0.690 29.012 29.700 0.005 0.000 0.747 156 E HN 0.639 nan 8.360 nan 0.000 0.491 157 I N -2.064 118.385 120.570 -0.202 0.000 2.567 157 I HA -0.007 4.162 4.170 -0.002 0.000 0.257 157 I C 0.363 176.385 176.117 -0.159 0.000 1.184 157 I CA 0.316 61.496 61.300 -0.200 0.000 1.451 157 I CB -0.490 37.288 38.000 -0.369 0.000 1.089 157 I HN -0.139 nan 8.210 nan 0.000 0.441 158 F N 2.360 122.340 119.950 0.050 0.000 2.389 158 F HA 0.306 4.833 4.527 -0.001 0.000 0.337 158 F C 1.498 177.318 175.800 0.034 0.000 1.112 158 F CA -0.815 57.212 58.000 0.046 0.000 1.192 158 F CB 0.891 39.885 39.000 -0.009 0.000 1.185 158 F HN 0.036 nan 8.300 nan 0.000 0.552 159 S N 1.274 117.124 115.700 0.251 0.000 2.617 159 S HA 0.015 4.484 4.470 -0.002 0.000 0.259 159 S C 1.143 175.791 174.600 0.079 0.000 1.301 159 S CA -0.421 57.868 58.200 0.149 0.000 0.984 159 S CB 0.817 64.133 63.200 0.194 0.000 0.954 159 S HN 0.748 nan 8.310 nan 0.000 0.572 160 E N 0.402 120.566 120.200 -0.059 0.000 2.338 160 E HA -0.189 4.160 4.350 -0.002 0.000 0.197 160 E C 0.742 177.164 176.600 -0.297 0.000 1.007 160 E CA 1.235 57.502 56.400 -0.221 0.000 0.849 160 E CB -0.662 28.814 29.700 -0.374 0.000 0.774 160 E HN 0.887 nan 8.360 nan 0.000 0.506 161 Y N 0.556 120.890 120.300 0.058 0.000 2.466 161 Y HA 0.165 4.714 4.550 -0.002 0.000 0.272 161 Y C 1.288 177.269 175.900 0.136 0.000 1.169 161 Y CA -0.636 57.514 58.100 0.084 0.000 1.285 161 Y CB -0.122 38.337 38.460 -0.003 0.000 1.078 161 Y HN 0.016 nan 8.280 nan 0.000 0.523 162 C N 2.809 122.222 119.300 0.189 0.000 2.611 162 C HA 0.188 4.647 4.460 -0.002 0.000 0.416 162 C C 0.422 175.510 174.990 0.163 0.000 1.366 162 C CA -0.660 58.437 59.018 0.132 0.000 1.761 162 C CB -1.312 26.446 27.740 0.030 0.000 2.619 162 C HN 0.299 nan 8.230 nan 0.000 0.606 163 L N 6.550 127.879 121.223 0.178 0.000 2.307 163 L HA 0.573 4.912 4.340 -0.002 0.000 0.282 163 L C -0.185 176.799 176.870 0.191 0.000 1.051 163 L CA -0.183 54.771 54.840 0.191 0.000 0.804 163 L CB 0.968 43.150 42.059 0.204 0.000 1.197 163 L HN 0.733 nan 8.230 nan 0.000 0.431 164 F N 5.987 125.907 119.950 -0.050 0.000 3.051 164 F HA 0.534 5.060 4.527 -0.001 0.000 0.363 164 F C -0.841 174.881 175.800 -0.131 0.000 1.257 164 F CA -0.842 57.091 58.000 -0.112 0.000 1.126 164 F CB 0.915 39.834 39.000 -0.136 0.000 1.476 164 F HN 0.411 nan 8.300 nan 0.000 0.576 165 I N 2.112 122.621 120.570 -0.103 0.000 3.174 165 I HA 0.600 4.769 4.170 -0.002 0.000 0.313 165 I C -1.608 174.344 176.117 -0.275 0.000 1.155 165 I CA -1.323 59.800 61.300 -0.296 0.000 0.977 165 I CB 2.367 40.109 38.000 -0.429 0.000 1.248 165 I HN 0.614 nan 8.210 nan 0.000 0.453 166 R N 3.421 123.775 120.500 -0.243 0.000 2.215 166 R HA 0.530 4.869 4.340 -0.002 0.000 0.336 166 R C -2.651 173.555 176.300 -0.156 0.000 0.996 166 R CA -1.689 54.303 56.100 -0.179 0.000 0.847 166 R CB 1.078 31.297 30.300 -0.134 0.000 1.127 166 R HN 0.414 nan 8.270 nan 0.000 0.465 167 P HA 0.035 nan 4.420 nan 0.000 0.265 167 P C -0.348 176.933 177.300 -0.033 0.000 1.193 167 P CA 0.176 63.218 63.100 -0.097 0.000 0.765 167 P CB 1.243 32.870 31.700 -0.121 0.000 0.823 168 S N 1.419 117.134 115.700 0.024 0.000 2.501 168 S HA 0.035 4.504 4.470 -0.002 0.000 0.220 168 S C 0.631 175.242 174.600 0.017 0.000 0.997 168 S CA 0.500 58.711 58.200 0.018 0.000 0.919 168 S CB -0.587 62.635 63.200 0.037 0.000 0.778 168 S HN 0.728 nan 8.310 nan 0.000 0.523 169 N N -2.019 116.699 118.700 0.030 0.000 3.339 169 N HA 0.195 4.934 4.740 -0.002 0.000 0.275 169 N C 0.182 175.711 175.510 0.033 0.000 1.514 169 N CA -0.681 52.384 53.050 0.024 0.000 0.879 169 N CB 0.324 38.826 38.487 0.025 0.000 1.557 169 N HN -0.235 nan 8.380 nan 0.000 0.524 170 V N 0.049 119.979 119.914 0.026 0.000 2.343 170 V HA -0.208 3.911 4.120 -0.002 0.000 0.247 170 V C 1.963 178.085 176.094 0.047 0.000 1.051 170 V CA 2.573 64.891 62.300 0.030 0.000 1.036 170 V CB -1.128 30.707 31.823 0.020 0.000 0.654 170 V HN 0.859 nan 8.190 nan 0.000 0.451 171 T N -0.358 114.223 114.554 0.045 0.000 2.665 171 T HA -0.247 4.102 4.350 -0.002 0.000 0.268 171 T C 1.795 176.551 174.700 0.094 0.000 1.035 171 T CA 1.882 64.012 62.100 0.050 0.000 1.151 171 T CB -0.253 68.633 68.868 0.030 0.000 0.862 171 T HN 0.604 nan 8.240 nan 0.000 0.438 172 E N 0.659 120.937 120.200 0.130 0.000 2.106 172 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 172 E C 2.385 179.151 176.600 0.276 0.000 0.984 172 E CA 0.870 57.433 56.400 0.272 0.000 0.806 172 E CB -0.090 29.797 29.700 0.310 0.000 0.750 172 E HN 0.612 nan 8.360 nan 0.000 0.458 173 E N 0.971 121.254 120.200 0.139 0.000 2.058 173 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 173 E C 2.014 178.709 176.600 0.158 0.000 0.997 173 E CA 1.129 57.590 56.400 0.101 0.000 0.801 173 E CB -0.049 29.674 29.700 0.039 0.000 0.746 173 E HN 0.306 nan 8.360 nan 0.000 0.450 174 E N 0.400 120.673 120.200 0.122 0.000 2.106 174 E HA -0.182 4.167 4.350 -0.002 0.000 0.192 174 E C 2.181 178.854 176.600 0.122 0.000 0.984 174 E CA 0.533 56.993 56.400 0.099 0.000 0.806 174 E CB -0.082 29.653 29.700 0.058 0.000 0.750 174 E HN 0.102 nan 8.360 nan 0.000 0.458 175 R N 0.317 120.917 120.500 0.167 0.000 2.096 175 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 175 R C 2.167 178.625 176.300 0.263 0.000 1.127 175 R CA 1.126 57.327 56.100 0.168 0.000 0.968 175 R CB -0.247 30.135 30.300 0.136 0.000 0.861 175 R HN 0.160 nan 8.270 nan 0.000 0.440 176 F N 0.601 120.694 119.950 0.238 0.000 2.113 176 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 176 F C 1.905 177.696 175.800 -0.014 0.000 1.103 176 F CA 1.409 59.471 58.000 0.104 0.000 1.248 176 F CB -0.291 38.666 39.000 -0.073 0.000 0.999 176 F HN -0.200 nan 8.300 nan 0.000 0.475 177 V N 0.380 120.416 119.914 0.203 0.000 2.332 177 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 177 V C 2.335 178.385 176.094 -0.075 0.000 1.055 177 V CA 2.167 64.509 62.300 0.070 0.000 1.038 177 V CB -0.856 31.029 31.823 0.102 0.000 0.651 177 V HN 0.391 nan 8.190 nan 0.000 0.450 178 Q N 0.326 120.097 119.800 -0.049 0.000 2.167 178 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 178 Q C 2.179 178.081 176.000 -0.163 0.000 0.970 178 Q CA 1.654 57.411 55.803 -0.076 0.000 0.855 178 Q CB -0.348 28.368 28.738 -0.036 0.000 0.911 178 Q HN 0.432 nan 8.270 nan 0.000 0.438 179 R N -0.701 119.645 120.500 -0.258 0.000 2.092 179 R HA -0.015 4.324 4.340 -0.002 0.000 0.231 179 R C 1.961 177.806 176.300 -0.759 0.000 1.119 179 R CA 1.391 57.210 56.100 -0.469 0.000 0.970 179 R CB -0.780 29.229 30.300 -0.485 0.000 0.864 179 R HN 0.252 nan 8.270 nan 0.000 0.440 180 V N -0.312 119.206 119.914 -0.660 0.000 2.427 180 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 180 V C 2.310 178.308 176.094 -0.159 0.000 1.051 180 V CA 1.619 63.667 62.300 -0.419 0.000 1.048 180 V CB -0.392 31.290 31.823 -0.236 0.000 0.666 180 V HN 0.116 nan 8.190 nan 0.000 0.456 181 V N 0.335 120.160 119.914 -0.149 0.000 2.287 181 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 181 V C 2.309 178.379 176.094 -0.040 0.000 1.053 181 V CA 2.305 64.553 62.300 -0.087 0.000 1.027 181 V CB -0.694 31.085 31.823 -0.074 0.000 0.646 181 V HN 0.567 nan 8.190 nan 0.000 0.447 182 D N -0.379 119.991 120.400 -0.049 0.000 2.117 182 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 182 D C 2.056 178.473 176.300 0.195 0.000 0.987 182 D CA 1.156 55.178 54.000 0.036 0.000 0.829 182 D CB -0.300 40.512 40.800 0.021 0.000 0.961 182 D HN 0.351 nan 8.370 nan 0.000 0.460 183 F N 0.907 120.869 119.950 0.019 0.000 2.095 183 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 183 F C 2.474 178.313 175.800 0.065 0.000 1.104 183 F CA 0.395 58.442 58.000 0.078 0.000 1.232 183 F CB -1.160 37.946 39.000 0.177 0.000 0.987 183 F HN -0.028 nan 8.300 nan 0.000 0.475 184 L N -0.626 120.686 121.223 0.148 0.000 2.083 184 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 184 L C 2.541 179.459 176.870 0.080 0.000 1.083 184 L CA 1.354 56.180 54.840 -0.024 0.000 0.752 184 L CB -0.687 41.251 42.059 -0.202 0.000 0.899 184 L HN 0.191 nan 8.230 nan 0.000 0.433 185 Q N 0.453 120.296 119.800 0.073 0.000 2.046 185 Q HA -0.205 4.134 4.340 -0.002 0.000 0.200 185 Q C 2.351 178.408 176.000 0.094 0.000 0.975 185 Q CA 1.596 57.438 55.803 0.065 0.000 0.836 185 Q CB -0.026 28.730 28.738 0.029 0.000 0.896 185 Q HN 0.481 nan 8.270 nan 0.000 0.428 186 I N -0.040 120.589 120.570 0.098 0.000 2.163 186 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 186 I C 2.390 178.565 176.117 0.097 0.000 1.085 186 I CA 1.509 62.840 61.300 0.052 0.000 1.347 186 I CB -0.351 37.659 38.000 0.017 0.000 1.044 186 I HN 0.355 nan 8.210 nan 0.000 0.408 187 H N 0.257 119.395 119.070 0.113 0.000 2.353 187 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 187 H C 2.331 177.798 175.328 0.232 0.000 1.090 187 H CA 1.744 57.940 56.048 0.246 0.000 1.327 187 H CB -0.346 29.569 29.762 0.254 0.000 1.383 187 H HN 0.335 nan 8.280 nan 0.000 0.508 188 C N -0.326 119.080 119.300 0.177 0.000 2.425 188 C HA -0.104 4.355 4.460 -0.002 0.000 0.277 188 C C 2.654 177.679 174.990 0.058 0.000 1.280 188 C CA 1.392 60.482 59.018 0.121 0.000 1.744 188 C CB -1.076 26.735 27.740 0.118 0.000 1.989 188 C HN 0.731 nan 8.230 nan 0.000 0.491 189 H N 0.607 119.671 119.070 -0.010 0.000 2.326 189 H HA -0.098 4.457 4.556 -0.002 0.000 0.301 189 H C 2.315 177.595 175.328 -0.080 0.000 1.081 189 H CA 1.669 57.688 56.048 -0.049 0.000 1.334 189 H CB -0.185 29.542 29.762 -0.059 0.000 1.385 189 H HN 0.307 nan 8.280 nan 0.000 0.504 190 Q N 0.200 119.914 119.800 -0.143 0.000 2.181 190 Q HA -0.146 4.193 4.340 -0.002 0.000 0.205 190 Q C 2.572 178.470 176.000 -0.171 0.000 0.980 190 Q CA 1.476 57.157 55.803 -0.204 0.000 0.862 190 Q CB -0.543 28.020 28.738 -0.293 0.000 0.905 190 Q HN 0.689 nan 8.270 nan 0.000 0.429 191 S N 0.662 116.262 115.700 -0.167 0.000 2.419 191 S HA -0.114 4.355 4.470 -0.002 0.000 0.233 191 S C 1.920 176.321 174.600 -0.332 0.000 1.016 191 S CA 1.163 59.188 58.200 -0.291 0.000 0.974 191 S CB -0.608 62.355 63.200 -0.395 0.000 0.786 191 S HN 0.569 nan 8.310 nan 0.000 0.492 192 I N 0.040 120.433 120.570 -0.295 0.000 3.728 192 I HA 0.242 4.411 4.170 -0.002 0.000 0.307 192 I C 1.643 177.614 176.117 -0.243 0.000 1.276 192 I CA 0.289 61.428 61.300 -0.268 0.000 1.285 192 I CB -0.031 37.840 38.000 -0.214 0.000 1.038 192 I HN 0.271 nan 8.210 nan 0.000 0.445 193 V N -1.056 118.696 119.914 -0.270 0.000 3.596 193 V HA 0.560 4.679 4.120 -0.002 0.000 0.289 193 V C 1.001 177.040 176.094 -0.091 0.000 1.336 193 V CA -0.132 62.061 62.300 -0.179 0.000 1.137 193 V CB -1.072 30.631 31.823 -0.200 0.000 0.966 193 V HN 0.298 nan 8.190 nan 0.000 0.428 194 A N 1.822 124.589 122.820 -0.088 0.000 2.310 194 A HA 0.717 5.036 4.320 -0.002 0.000 0.299 194 A C 0.229 177.893 177.584 0.133 0.000 1.147 194 A CA -0.557 51.491 52.037 0.019 0.000 0.818 194 A CB 0.477 19.488 19.000 0.018 0.000 1.096 194 A HN 0.699 nan 8.150 nan 0.000 0.495 195 E N 1.988 122.278 120.200 0.151 0.000 2.221 195 E HA 0.531 4.880 4.350 -0.002 0.000 0.268 195 E C -2.903 173.707 176.600 0.017 0.000 0.933 195 E CA -2.362 54.114 56.400 0.127 0.000 0.809 195 E CB 0.749 30.473 29.700 0.039 0.000 1.190 195 E HN 0.270 nan 8.360 nan 0.000 0.406 196 P HA 0.027 nan 4.420 nan 0.000 0.264 196 P C -0.475 176.710 177.300 -0.191 0.000 1.193 196 P CA 0.343 63.205 63.100 -0.398 0.000 0.763 196 P CB 0.406 31.909 31.700 -0.327 0.000 0.810 197 L N 1.368 122.482 121.223 -0.182 0.000 2.472 197 L HA 0.378 4.717 4.340 -0.002 0.000 0.256 197 L C 1.196 178.033 176.870 -0.056 0.000 1.111 197 L CA -0.756 54.041 54.840 -0.072 0.000 0.800 197 L CB 0.557 42.602 42.059 -0.022 0.000 1.286 197 L HN 0.398 nan 8.230 nan 0.000 0.479 198 S N -1.063 114.627 115.700 -0.017 0.000 2.589 198 S HA 0.037 4.505 4.470 -0.002 0.000 0.265 198 S C 0.768 175.362 174.600 -0.011 0.000 1.342 198 S CA -0.392 57.799 58.200 -0.014 0.000 1.005 198 S CB 0.808 64.007 63.200 -0.001 0.000 0.909 198 S HN 0.644 nan 8.310 nan 0.000 0.555 199 E N 1.307 121.498 120.200 -0.014 0.000 2.077 199 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 199 E C 2.337 178.936 176.600 -0.001 0.000 0.989 199 E CA 1.353 57.746 56.400 -0.011 0.000 0.800 199 E CB -0.475 29.216 29.700 -0.014 0.000 0.746 199 E HN 0.831 nan 8.360 nan 0.000 0.452 200 A N 1.212 124.032 122.820 -0.001 0.000 1.898 200 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 200 A C 2.049 179.634 177.584 0.003 0.000 1.181 200 A CA 1.248 53.284 52.037 -0.002 0.000 0.620 200 A CB -0.371 18.625 19.000 -0.006 0.000 0.819 200 A HN 0.163 nan 8.150 nan 0.000 0.442 201 Q N -0.874 118.940 119.800 0.023 0.000 2.079 201 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 201 Q C 2.158 178.241 176.000 0.139 0.000 0.974 201 Q CA 1.892 57.733 55.803 0.064 0.000 0.840 201 Q CB -0.378 28.422 28.738 0.104 0.000 0.898 201 Q HN 0.655 nan 8.270 nan 0.000 0.430 202 T N 1.477 116.091 114.554 0.099 0.000 2.746 202 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 202 T C 1.707 176.458 174.700 0.085 0.000 1.039 202 T CA 1.023 63.181 62.100 0.096 0.000 1.142 202 T CB -0.246 68.632 68.868 0.017 0.000 0.866 202 T HN 0.124 nan 8.240 nan 0.000 0.444 203 L N 1.469 122.716 121.223 0.039 0.000 2.017 203 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 203 L C 2.447 179.321 176.870 0.006 0.000 1.073 203 L CA 1.922 56.775 54.840 0.021 0.000 0.745 203 L CB -0.785 41.277 42.059 0.004 0.000 0.894 203 L HN 0.291 nan 8.230 nan 0.000 0.432 204 E N -1.468 118.711 120.200 -0.035 0.000 2.070 204 E HA -0.293 4.056 4.350 -0.002 0.000 0.197 204 E C 2.136 178.655 176.600 -0.134 0.000 1.004 204 E CA 1.576 57.907 56.400 -0.115 0.000 0.805 204 E CB -0.210 29.365 29.700 -0.208 0.000 0.744 204 E HN 0.650 nan 8.360 nan 0.000 0.451 205 H N -0.065 119.016 119.070 0.019 0.000 2.389 205 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 205 H C 2.321 177.676 175.328 0.045 0.000 1.081 205 H CA 1.452 57.519 56.048 0.031 0.000 1.345 205 H CB -0.163 29.618 29.762 0.031 0.000 1.393 205 H HN 0.196 nan 8.280 nan 0.000 0.520 206 R N 0.896 121.486 120.500 0.149 0.000 2.083 206 R HA -0.196 4.143 4.340 -0.002 0.000 0.237 206 R C 2.363 178.719 176.300 0.094 0.000 1.137 206 R CA 1.835 58.000 56.100 0.109 0.000 0.951 206 R CB 0.040 30.384 30.300 0.074 0.000 0.851 206 R HN 0.162 nan 8.270 nan 0.000 0.434 207 Q N -0.033 119.804 119.800 0.061 0.000 2.084 207 Q HA -0.085 4.254 4.340 -0.002 0.000 0.202 207 Q C 1.838 177.894 176.000 0.092 0.000 0.978 207 Q CA 2.222 58.058 55.803 0.056 0.000 0.844 207 Q CB -0.810 27.935 28.738 0.012 0.000 0.898 207 Q HN 0.459 nan 8.270 nan 0.000 0.426 208 G N 0.160 109.008 108.800 0.080 0.000 2.422 208 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.218 208 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.218 208 G C 1.349 176.362 174.900 0.188 0.000 1.146 208 G CA 0.843 46.015 45.100 0.120 0.000 0.769 208 G HN 0.543 nan 8.290 nan 0.000 0.547 209 Q N -0.230 119.673 119.800 0.172 0.000 2.123 209 Q HA 0.021 4.360 4.340 -0.002 0.000 0.199 209 Q C 2.511 178.658 176.000 0.246 0.000 0.966 209 Q CA 0.745 56.670 55.803 0.205 0.000 0.845 209 Q CB -0.194 28.660 28.738 0.193 0.000 0.907 209 Q HN 0.547 nan 8.270 nan 0.000 0.439 210 I N 0.156 120.836 120.570 0.183 0.000 2.163 210 I HA -0.315 3.854 4.170 -0.002 0.000 0.243 210 I C 2.390 178.608 176.117 0.169 0.000 1.085 210 I CA 1.674 63.065 61.300 0.152 0.000 1.347 210 I CB -0.378 37.688 38.000 0.109 0.000 1.044 210 I HN 0.384 nan 8.210 nan 0.000 0.408 211 H N 0.005 119.128 119.070 0.089 0.000 2.353 211 H HA -0.286 4.268 4.556 -0.002 0.000 0.300 211 H C 2.137 177.505 175.328 0.066 0.000 1.090 211 H CA 2.017 58.099 56.048 0.057 0.000 1.327 211 H CB -0.379 29.409 29.762 0.043 0.000 1.383 211 H HN 0.388 nan 8.280 nan 0.000 0.508 212 Y N 0.094 120.369 120.300 -0.042 0.000 2.081 212 Y HA -0.329 4.219 4.550 -0.002 0.000 0.280 212 Y C 2.606 178.408 175.900 -0.162 0.000 1.163 212 Y CA 2.045 60.071 58.100 -0.122 0.000 1.135 212 Y CB -0.878 37.592 38.460 0.017 0.000 0.970 212 Y HN 0.357 nan 8.280 nan 0.000 0.498 213 C N 0.437 119.838 119.300 0.168 0.000 2.429 213 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 213 C C 2.614 177.502 174.990 -0.170 0.000 1.262 213 C CA 1.404 60.466 59.018 0.073 0.000 1.733 213 C CB -1.190 26.709 27.740 0.266 0.000 2.010 213 C HN 0.643 nan 8.230 nan 0.000 0.483 214 Q N -0.068 119.645 119.800 -0.144 0.000 2.084 214 Q HA -0.208 4.130 4.340 -0.002 0.000 0.202 214 Q C 2.463 178.267 176.000 -0.325 0.000 0.978 214 Q CA 1.323 57.014 55.803 -0.186 0.000 0.844 214 Q CB -0.167 28.506 28.738 -0.108 0.000 0.898 214 Q HN 0.684 nan 8.270 nan 0.000 0.426 215 Q N 0.165 119.696 119.800 -0.449 0.000 2.083 215 Q HA -0.125 4.214 4.340 -0.002 0.000 0.198 215 Q C 2.088 177.656 176.000 -0.721 0.000 0.969 215 Q CA 0.958 56.482 55.803 -0.466 0.000 0.838 215 Q CB -0.107 28.373 28.738 -0.430 0.000 0.900 215 Q HN 0.451 nan 8.270 nan 0.000 0.436 216 Q N 0.769 120.012 119.800 -0.928 0.000 2.181 216 Q HA -0.174 4.165 4.340 -0.002 0.000 0.205 216 Q C 1.842 177.124 176.000 -1.197 0.000 0.980 216 Q CA 1.152 56.115 55.803 -1.400 0.000 0.862 216 Q CB -0.126 27.370 28.738 -2.069 0.000 0.905 216 Q HN 0.539 nan 8.270 nan 0.000 0.429 217 Q N 0.180 119.530 119.800 -0.751 0.000 2.437 217 Q HA -0.081 4.258 4.340 -0.002 0.000 0.210 217 Q C 1.218 176.954 176.000 -0.439 0.000 0.972 217 Q CA 0.623 56.182 55.803 -0.406 0.000 0.903 217 Q CB 0.092 28.705 28.738 -0.209 0.000 0.967 217 Q HN 0.263 nan 8.270 nan 0.000 0.486 218 K N 0.534 120.535 120.400 -0.665 0.000 2.487 218 K HA 0.012 4.331 4.320 -0.002 0.000 0.192 218 K C 0.117 176.301 176.600 -0.693 0.000 1.027 218 K CA -0.089 55.858 56.287 -0.567 0.000 1.054 218 K CB -0.064 32.155 32.500 -0.468 0.000 0.824 218 K HN 0.154 nan 8.250 nan 0.000 0.510 219 N N 2.009 120.169 118.700 -0.900 0.000 2.421 219 N HA -0.048 4.691 4.740 -0.002 0.000 0.260 219 N C -0.128 175.296 175.510 -0.142 0.000 1.173 219 N CA -0.314 52.430 53.050 -0.510 0.000 0.960 219 N CB 0.535 38.721 38.487 -0.502 0.000 1.273 219 N HN -0.003 nan 8.380 nan 0.000 0.497 220 D N 2.689 123.076 120.400 -0.022 0.000 2.312 220 D HA -0.098 4.541 4.640 -0.002 0.000 0.211 220 D C 1.370 177.705 176.300 0.058 0.000 0.964 220 D CA 0.791 54.804 54.000 0.021 0.000 0.877 220 D CB 0.345 41.170 40.800 0.041 0.000 0.924 220 D HN 0.517 nan 8.370 nan 0.000 0.515 221 K N 0.181 120.637 120.400 0.092 0.000 2.025 221 K HA -0.032 4.287 4.320 -0.002 0.000 0.207 221 K C 2.069 178.722 176.600 0.087 0.000 1.049 221 K CA 0.893 57.239 56.287 0.097 0.000 0.933 221 K CB -0.870 31.706 32.500 0.127 0.000 0.714 221 K HN 0.116 nan 8.250 nan 0.000 0.438 222 T N 1.328 115.938 114.554 0.093 0.000 2.708 222 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 222 T C 2.021 176.780 174.700 0.099 0.000 1.037 222 T CA 1.357 63.520 62.100 0.105 0.000 1.146 222 T CB -0.114 68.833 68.868 0.131 0.000 0.865 222 T HN 0.279 nan 8.240 nan 0.000 0.435 223 R N 0.778 121.323 120.500 0.076 0.000 2.091 223 R HA -0.043 4.296 4.340 -0.002 0.000 0.238 223 R C 2.622 178.973 176.300 0.084 0.000 1.136 223 R CA 1.372 57.521 56.100 0.082 0.000 0.959 223 R CB -0.125 30.203 30.300 0.046 0.000 0.856 223 R HN 0.250 nan 8.270 nan 0.000 0.437 224 R N -0.055 120.485 120.500 0.065 0.000 2.092 224 R HA -0.085 4.254 4.340 -0.002 0.000 0.231 224 R C 2.051 178.381 176.300 0.050 0.000 1.119 224 R CA 1.437 57.569 56.100 0.054 0.000 0.970 224 R CB -0.118 30.209 30.300 0.044 0.000 0.864 224 R HN 0.119 nan 8.270 nan 0.000 0.440 225 V N 1.537 121.484 119.914 0.056 0.000 2.287 225 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 225 V C 2.358 178.483 176.094 0.052 0.000 1.053 225 V CA 1.840 64.166 62.300 0.043 0.000 1.027 225 V CB -0.400 31.453 31.823 0.050 0.000 0.646 225 V HN 0.348 nan 8.190 nan 0.000 0.447 226 L N -0.522 120.762 121.223 0.102 0.000 2.046 226 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 226 L C 2.556 179.516 176.870 0.151 0.000 1.077 226 L CA 1.732 56.672 54.840 0.165 0.000 0.747 226 L CB -0.717 41.499 42.059 0.262 0.000 0.896 226 L HN 0.374 nan 8.230 nan 0.000 0.432 227 E N 0.319 120.592 120.200 0.121 0.000 2.106 227 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 227 E C 2.137 178.751 176.600 0.023 0.000 0.984 227 E CA 0.946 57.403 56.400 0.095 0.000 0.806 227 E CB 0.028 29.775 29.700 0.079 0.000 0.750 227 E HN 0.401 nan 8.360 nan 0.000 0.458 228 K N 0.038 120.434 120.400 -0.007 0.000 2.283 228 K HA -0.062 4.257 4.320 -0.002 0.000 0.202 228 K C 1.797 178.318 176.600 -0.131 0.000 1.048 228 K CA 0.977 57.233 56.287 -0.053 0.000 0.948 228 K CB 0.132 32.605 32.500 -0.044 0.000 0.742 228 K HN 0.034 nan 8.250 nan 0.000 0.458 229 A N -0.844 121.859 122.820 -0.195 0.000 2.085 229 A HA 0.162 4.481 4.320 -0.002 0.000 0.208 229 A C 1.297 178.450 177.584 -0.718 0.000 1.191 229 A CA 0.418 52.176 52.037 -0.465 0.000 0.799 229 A CB 0.186 18.842 19.000 -0.574 0.000 0.877 229 A HN 0.198 nan 8.150 nan 0.000 0.473 230 F N -1.407 118.314 119.950 -0.382 0.000 2.834 230 F HA 0.452 4.978 4.527 -0.001 0.000 0.332 230 F C 1.185 176.877 175.800 -0.179 0.000 1.056 230 F CA 0.531 58.227 58.000 -0.508 0.000 1.178 230 F CB 0.917 39.159 39.000 -1.264 0.000 1.037 230 F HN 0.423 nan 8.300 nan 0.000 0.580 231 G N 1.152 110.009 108.800 0.095 0.000 2.663 231 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.686 231 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.686 231 G C 0.305 175.312 174.900 0.178 0.000 1.288 231 G CA -0.078 45.090 45.100 0.114 0.000 0.836 231 G HN 0.262 nan 8.290 nan 0.000 0.584 232 E N 0.002 120.279 120.200 0.129 0.000 2.051 232 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 232 E C 2.771 179.456 176.600 0.140 0.000 0.991 232 E CA 2.268 58.739 56.400 0.120 0.000 0.799 232 E CB -0.274 29.472 29.700 0.076 0.000 0.748 232 E HN 1.162 nan 8.360 nan 0.000 0.449 233 A N 0.518 123.422 122.820 0.141 0.000 1.898 233 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 233 A C 1.940 179.620 177.584 0.161 0.000 1.181 233 A CA 1.322 53.432 52.037 0.121 0.000 0.620 233 A CB -1.293 17.768 19.000 0.102 0.000 0.819 233 A HN 0.694 nan 8.150 nan 0.000 0.442 234 W N 0.596 121.915 121.300 0.032 0.000 2.335 234 W HA -0.198 4.462 4.660 -0.001 0.000 0.311 234 W C 2.471 178.984 176.519 -0.009 0.000 1.213 234 W CA 2.493 59.839 57.345 0.001 0.000 1.274 234 W CB -0.050 29.421 29.460 0.018 0.000 1.148 234 W HN 0.366 nan 8.180 nan 0.000 0.498 235 A N -0.061 123.043 122.820 0.473 0.000 1.902 235 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 235 A C 1.761 179.429 177.584 0.140 0.000 1.181 235 A CA 2.072 54.326 52.037 0.361 0.000 0.623 235 A CB -1.044 18.130 19.000 0.291 0.000 0.818 235 A HN 0.405 nan 8.150 nan 0.000 0.443 236 E N 0.319 120.572 120.200 0.088 0.000 2.077 236 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 236 E C 2.137 178.714 176.600 -0.039 0.000 0.989 236 E CA 1.735 58.149 56.400 0.025 0.000 0.800 236 E CB -0.320 29.393 29.700 0.022 0.000 0.746 236 E HN 0.568 nan 8.360 nan 0.000 0.452 237 R N -1.314 119.131 120.500 -0.091 0.000 2.081 237 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 237 R C 2.296 178.442 176.300 -0.256 0.000 1.131 237 R CA 1.629 57.620 56.100 -0.183 0.000 0.960 237 R CB -0.585 29.571 30.300 -0.241 0.000 0.856 237 R HN 0.338 nan 8.270 nan 0.000 0.436 238 Y N 0.663 120.659 120.300 -0.507 0.000 2.200 238 Y HA -0.146 4.403 4.550 -0.002 0.000 0.290 238 Y C 2.181 177.917 175.900 -0.273 0.000 1.137 238 Y CA 2.002 59.770 58.100 -0.553 0.000 1.163 238 Y CB -0.056 37.890 38.460 -0.857 0.000 0.988 238 Y HN 0.035 nan 8.280 nan 0.000 0.518 239 M N -0.925 118.655 119.600 -0.033 0.000 2.175 239 M HA -0.178 4.301 4.480 -0.002 0.000 0.264 239 M C 2.288 178.574 176.300 -0.023 0.000 1.063 239 M CA 2.013 57.318 55.300 0.008 0.000 1.119 239 M CB -0.357 32.304 32.600 0.103 0.000 1.377 239 M HN 0.396 nan 8.290 nan 0.000 0.415 240 S N -0.965 114.699 115.700 -0.060 0.000 2.478 240 S HA 0.012 4.481 4.470 -0.002 0.000 0.222 240 S C 1.727 176.263 174.600 -0.107 0.000 1.008 240 S CA 0.284 58.454 58.200 -0.051 0.000 0.928 240 S CB 0.058 63.230 63.200 -0.047 0.000 0.781 240 S HN 0.402 nan 8.310 nan 0.000 0.518 241 Q N 0.216 119.905 119.800 -0.186 0.000 2.391 241 Q HA 0.379 4.718 4.340 -0.002 0.000 0.243 241 Q C 2.010 177.834 176.000 -0.293 0.000 0.874 241 Q CA 0.531 56.208 55.803 -0.210 0.000 0.950 241 Q CB 0.168 28.785 28.738 -0.201 0.000 1.103 241 Q HN 0.517 nan 8.270 nan 0.000 0.544 242 V N 0.227 119.874 119.914 -0.445 0.000 2.743 242 V HA 0.037 4.155 4.120 -0.002 0.000 0.237 242 V C 2.146 177.919 176.094 -0.536 0.000 1.113 242 V CA 0.608 62.557 62.300 -0.585 0.000 1.141 242 V CB -0.180 31.063 31.823 -0.967 0.000 0.873 242 V HN 0.088 nan 8.190 nan 0.000 0.486 243 L N -1.164 119.702 121.223 -0.596 0.000 2.034 243 L HA 0.113 4.452 4.340 -0.002 0.000 0.203 243 L C 0.694 177.214 176.870 -0.583 0.000 1.074 243 L CA 1.688 56.143 54.840 -0.642 0.000 0.748 243 L CB -0.042 41.490 42.059 -0.877 0.000 0.905 243 L HN 0.275 nan 8.230 nan 0.000 0.439 244 F N 0.530 120.485 119.950 0.010 0.000 2.523 244 F HA 0.155 4.681 4.527 -0.002 0.000 0.322 244 F C -0.203 175.564 175.800 -0.056 0.000 1.361 244 F CA -1.485 56.567 58.000 0.086 0.000 1.151 244 F CB 0.298 39.342 39.000 0.073 0.000 1.391 244 F HN 0.059 nan 8.300 nan 0.000 0.566 245 D N 0.824 121.175 120.400 -0.083 0.000 2.390 245 D HA 0.076 4.715 4.640 -0.002 0.000 0.249 245 D C -0.042 176.216 176.300 -0.069 0.000 1.144 245 D CA -0.030 53.899 54.000 -0.118 0.000 0.880 245 D CB 2.150 42.831 40.800 -0.199 0.000 1.182 245 D HN 0.051 nan 8.370 nan 0.000 0.451 246 V N 4.147 124.046 119.914 -0.024 0.000 2.385 246 V HA 0.139 4.258 4.120 -0.002 0.000 0.269 246 V C 0.906 176.994 176.094 -0.010 0.000 1.043 246 V CA -0.784 61.522 62.300 0.008 0.000 0.906 246 V CB 0.327 32.159 31.823 0.014 0.000 0.995 246 V HN 0.499 nan 8.190 nan 0.000 0.467 247 I N 3.060 123.630 120.570 0.001 0.000 3.079 247 I HA 0.739 4.908 4.170 -0.002 0.000 0.295 247 I C -0.020 176.104 176.117 0.012 0.000 1.094 247 I CA -0.225 61.075 61.300 0.000 0.000 1.295 247 I CB 0.980 38.987 38.000 0.012 0.000 1.443 247 I HN 0.501 nan 8.210 nan 0.000 0.607 248 Q N 0.000 119.805 119.800 0.009 0.000 2.315 248 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 248 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 248 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481