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 3ck0_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG LVQPRGSLKL ScAASGFTFN TDAMNWVRQA PGKGLEWVAR DATA SEQUENCE IGFNFATYYA DSVRDRFTIS RDDSQSMLYL QMNNLKTEDT GIYYcVRGRD DATA SEQUENCE GEAMDYWGQG TTLTVSSAKT TPPSVYPLAP XXXXXXXXMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS PRPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVN 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.912 176.000 -0.147 0.000 1.003 1 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 1 Q CB 0.000 28.672 28.738 -0.109 0.000 1.108 2 V N 2.504 122.269 119.914 -0.247 0.000 2.383 2 V HA 0.263 4.383 4.120 0.001 0.000 0.275 2 V C -0.043 175.924 176.094 -0.212 0.000 1.036 2 V CA -0.405 61.761 62.300 -0.224 0.000 0.889 2 V CB 1.095 32.822 31.823 -0.159 0.000 0.985 2 V HN 0.613 nan 8.190 nan 0.000 0.459 3 Q N 3.751 123.453 119.800 -0.163 0.000 2.169 3 Q HA 0.686 5.027 4.340 0.001 0.000 0.234 3 Q C -0.964 174.991 176.000 -0.075 0.000 0.980 3 Q CA -0.784 54.958 55.803 -0.101 0.000 0.941 3 Q CB 2.368 31.057 28.738 -0.082 0.000 1.199 3 Q HN 0.559 nan 8.270 nan 0.000 0.496 4 L N 1.170 122.382 121.223 -0.018 0.000 2.492 4 L HA 0.172 4.513 4.340 0.001 0.000 0.259 4 L C -0.453 176.434 176.870 0.029 0.000 1.229 4 L CA 0.055 54.899 54.840 0.008 0.000 0.903 4 L CB 1.578 43.672 42.059 0.058 0.000 1.114 4 L HN 0.501 nan 8.230 nan 0.000 0.494 5 Q N 3.452 123.255 119.800 0.006 0.000 2.300 5 Q HA 0.099 4.439 4.340 0.001 0.000 0.262 5 Q C -0.374 175.666 176.000 0.067 0.000 1.109 5 Q CA 0.118 55.937 55.803 0.027 0.000 0.905 5 Q CB 0.591 29.329 28.738 0.000 0.000 1.280 5 Q HN 0.586 nan 8.270 nan 0.000 0.426 6 E N 2.778 123.043 120.200 0.108 0.000 2.490 6 E HA 0.199 4.550 4.350 0.001 0.000 0.232 6 E C -0.637 176.055 176.600 0.154 0.000 1.091 6 E CA -0.475 56.032 56.400 0.179 0.000 1.050 6 E CB 0.356 30.216 29.700 0.267 0.000 1.342 6 E HN 0.519 nan 8.360 nan 0.000 0.454 7 S N 1.053 116.821 115.700 0.113 0.000 2.568 7 S HA 0.534 5.004 4.470 0.001 0.000 0.282 7 S C 0.780 175.418 174.600 0.064 0.000 1.338 7 S CA -0.006 58.234 58.200 0.067 0.000 1.045 7 S CB 1.134 64.360 63.200 0.044 0.000 0.873 7 S HN 0.839 nan 8.310 nan 0.000 0.516 8 G N -0.119 108.686 108.800 0.007 0.000 2.576 8 G HA2 0.499 4.460 3.960 0.001 0.000 0.686 8 G HA3 0.499 4.460 3.960 0.001 0.000 0.686 8 G C -0.003 174.852 174.900 -0.075 0.000 1.242 8 G CA -0.344 44.734 45.100 -0.036 0.000 0.819 8 G HN 2.507 nan 8.290 nan 0.000 0.655 9 G N -1.021 107.704 108.800 -0.125 0.000 2.675 9 G HA2 0.587 4.547 3.960 0.001 0.000 0.686 9 G HA3 0.587 4.547 3.960 0.001 0.000 0.686 9 G C 1.004 175.812 174.900 -0.153 0.000 1.215 9 G CA 0.878 45.874 45.100 -0.174 0.000 0.777 9 G HN 3.062 nan 8.290 nan 0.000 0.638 10 G N -0.767 107.930 108.800 -0.173 0.000 2.441 10 G HA2 0.572 4.532 3.960 0.001 0.000 0.222 10 G HA3 0.572 4.532 3.960 0.001 0.000 0.222 10 G C -1.057 173.750 174.900 -0.155 0.000 1.254 10 G CA 0.216 45.223 45.100 -0.156 0.000 0.959 10 G HN 2.040 nan 8.290 nan 0.000 0.474 11 L N 0.721 121.860 121.223 -0.140 0.000 2.349 11 L HA 0.762 5.102 4.340 0.001 0.000 0.275 11 L C -0.153 176.670 176.870 -0.078 0.000 1.115 11 L CA -0.179 54.593 54.840 -0.115 0.000 0.820 11 L CB 1.212 43.210 42.059 -0.101 0.000 1.135 11 L HN 0.611 nan 8.230 nan 0.000 0.445 12 V N 4.264 124.144 119.914 -0.056 0.000 3.048 12 V HA 0.368 4.488 4.120 0.001 0.000 0.303 12 V C -0.607 175.480 176.094 -0.013 0.000 1.214 12 V CA -0.889 61.382 62.300 -0.049 0.000 0.984 12 V CB 2.163 33.934 31.823 -0.086 0.000 1.054 12 V HN 0.783 nan 8.190 nan 0.000 0.430 13 Q N 2.771 122.567 119.800 -0.008 0.000 2.312 13 Q HA 0.383 4.723 4.340 0.001 0.000 0.236 13 Q C -2.490 173.509 176.000 -0.003 0.000 0.965 13 Q CA -1.648 54.160 55.803 0.009 0.000 0.894 13 Q CB 0.969 29.710 28.738 0.006 0.000 1.225 13 Q HN 0.426 nan 8.270 nan 0.000 0.478 14 P HA 0.006 nan 4.420 nan 0.000 0.266 14 P C -0.575 176.724 177.300 -0.003 0.000 1.195 14 P CA 0.279 63.383 63.100 0.007 0.000 0.768 14 P CB 0.567 32.276 31.700 0.015 0.000 0.838 15 R N -0.050 120.446 120.500 -0.006 0.000 3.840 15 R HA -0.123 4.218 4.340 0.001 0.000 0.464 15 R C 0.868 177.151 176.300 -0.028 0.000 0.986 15 R CA 1.424 57.517 56.100 -0.012 0.000 1.305 15 R CB -2.451 27.845 30.300 -0.008 0.000 1.950 15 R HN 0.706 nan 8.270 nan 0.000 0.526 16 G N -0.753 108.024 108.800 -0.038 0.000 2.557 16 G HA2 0.477 4.438 3.960 0.001 0.000 0.292 16 G HA3 0.477 4.438 3.960 0.001 0.000 0.292 16 G C 0.370 175.219 174.900 -0.084 0.000 1.237 16 G CA 0.088 45.155 45.100 -0.055 0.000 0.978 16 G HN 0.304 nan 8.290 nan 0.000 0.498 17 S N -1.502 114.138 115.700 -0.101 0.000 2.505 17 S HA 0.839 5.310 4.470 0.001 0.000 0.273 17 S C -0.510 173.986 174.600 -0.173 0.000 1.123 17 S CA -0.334 57.782 58.200 -0.140 0.000 1.006 17 S CB 1.209 64.334 63.200 -0.124 0.000 1.243 17 S HN 1.587 nan 8.310 nan 0.000 0.498 18 L N -0.837 120.267 121.223 -0.199 0.000 3.369 18 L HA 0.444 4.785 4.340 0.001 0.000 0.213 18 L C -2.076 174.648 176.870 -0.243 0.000 1.007 18 L CA -0.116 54.593 54.840 -0.218 0.000 1.071 18 L CB 0.944 42.848 42.059 -0.257 0.000 1.437 18 L HN 1.090 nan 8.230 nan 0.000 0.406 19 K N 3.814 124.080 120.400 -0.224 0.000 2.707 19 K HA 0.534 4.855 4.320 0.001 0.000 0.283 19 K C -1.611 174.881 176.600 -0.180 0.000 1.105 19 K CA -0.617 55.539 56.287 -0.219 0.000 1.018 19 K CB 0.702 33.072 32.500 -0.216 0.000 1.315 19 K HN 0.649 nan 8.250 nan 0.000 0.495 20 L N 1.648 122.769 121.223 -0.169 0.000 2.472 20 L HA 0.376 4.716 4.340 0.001 0.000 0.260 20 L C 0.015 176.991 176.870 0.175 0.000 1.209 20 L CA -0.538 54.278 54.840 -0.042 0.000 0.817 20 L CB 1.386 43.355 42.059 -0.151 0.000 1.106 20 L HN 0.606 nan 8.230 nan 0.000 0.479 21 S N 0.368 116.249 115.700 0.302 0.000 2.620 21 S HA 0.140 4.611 4.470 0.001 0.000 0.244 21 S C -0.676 174.162 174.600 0.396 0.000 1.192 21 S CA -0.529 57.938 58.200 0.445 0.000 1.148 21 S CB 1.068 64.439 63.200 0.285 0.000 1.106 21 S HN 0.650 nan 8.310 nan 0.000 0.474 22 c N 4.283 123.149 118.600 0.444 0.000 2.464 22 c HA 0.748 5.319 4.570 0.001 0.000 0.370 22 c C 0.656 174.773 174.090 0.045 0.000 1.267 22 c CA -0.235 56.201 56.329 0.179 0.000 1.781 22 c CB -1.633 40.827 42.510 -0.084 0.000 2.431 22 c HN 0.866 nan 8.230 nan 0.000 0.556 23 A N 5.976 128.793 122.820 -0.005 0.000 2.431 23 A HA 0.738 5.058 4.320 0.001 0.000 0.318 23 A C 0.174 177.669 177.584 -0.148 0.000 1.330 23 A CA -0.031 51.933 52.037 -0.121 0.000 0.804 23 A CB 0.338 19.292 19.000 -0.078 0.000 1.135 23 A HN 1.436 nan 8.150 nan 0.000 0.483 24 A N 1.430 124.121 122.820 -0.214 0.000 2.246 24 A HA 0.916 5.237 4.320 0.001 0.000 0.291 24 A C 0.346 177.726 177.584 -0.340 0.000 1.103 24 A CA -0.426 51.488 52.037 -0.204 0.000 0.844 24 A CB 0.783 19.757 19.000 -0.043 0.000 1.136 24 A HN 1.219 nan 8.150 nan 0.000 0.500 25 S N -2.131 113.317 115.700 -0.420 0.000 2.596 25 S HA 0.541 5.012 4.470 0.001 0.000 0.305 25 S C 0.063 174.411 174.600 -0.420 0.000 1.086 25 S CA 0.179 58.131 58.200 -0.413 0.000 0.909 25 S CB 1.200 64.255 63.200 -0.242 0.000 1.106 25 S HN 2.307 nan 8.310 nan 0.000 0.450 26 G N 1.728 110.271 108.800 -0.428 0.000 3.254 26 G HA2 0.069 4.029 3.960 0.001 0.000 0.219 26 G HA3 0.069 4.029 3.960 0.001 0.000 0.219 26 G C -0.436 174.422 174.900 -0.070 0.000 0.964 26 G CA 0.242 45.202 45.100 -0.232 0.000 0.823 26 G HN 1.063 nan 8.290 nan 0.000 0.579 27 F N -0.154 119.858 119.950 0.104 0.000 2.849 27 F HA 0.833 5.361 4.527 0.001 0.000 0.341 27 F C -0.144 175.723 175.800 0.112 0.000 1.185 27 F CA -1.386 56.682 58.000 0.113 0.000 1.007 27 F CB 0.417 39.504 39.000 0.145 0.000 1.454 27 F HN -0.110 nan 8.300 nan 0.000 0.518 28 T N 2.414 117.305 114.554 0.562 0.000 2.997 28 T HA 0.151 4.502 4.350 0.001 0.000 0.311 28 T C 0.633 175.624 174.700 0.484 0.000 1.079 28 T CA -0.098 62.235 62.100 0.388 0.000 0.982 28 T CB -0.554 68.434 68.868 0.200 0.000 1.032 28 T HN 0.560 nan 8.240 nan 0.000 0.581 29 F N 4.367 124.592 119.950 0.459 0.000 2.065 29 F HA -0.283 4.244 4.527 0.001 0.000 0.298 29 F C 2.218 178.128 175.800 0.184 0.000 1.112 29 F CA 2.173 60.422 58.000 0.414 0.000 1.212 29 F CB -0.164 38.996 39.000 0.268 0.000 0.975 29 F HN 0.552 nan 8.300 nan 0.000 0.476 30 N N -0.243 118.624 118.700 0.277 0.000 2.348 30 N HA -0.201 4.540 4.740 0.001 0.000 0.185 30 N C 1.334 176.866 175.510 0.037 0.000 1.019 30 N CA 2.049 55.182 53.050 0.139 0.000 0.880 30 N CB -1.809 36.799 38.487 0.203 0.000 0.965 30 N HN 0.512 nan 8.380 nan 0.000 0.437 31 T N -4.814 109.756 114.554 0.025 0.000 3.057 31 T HA 0.115 4.466 4.350 0.001 0.000 0.254 31 T C -0.028 174.619 174.700 -0.089 0.000 1.094 31 T CA -0.098 62.000 62.100 -0.004 0.000 1.088 31 T CB 0.064 68.945 68.868 0.021 0.000 0.934 31 T HN -0.026 nan 8.240 nan 0.000 0.497 32 D N 1.547 121.828 120.400 -0.197 0.000 2.228 32 D HA 0.669 5.309 4.640 0.001 0.000 0.247 32 D C -0.378 175.720 176.300 -0.336 0.000 0.995 32 D CA -0.546 53.274 54.000 -0.299 0.000 0.903 32 D CB 1.709 42.229 40.800 -0.467 0.000 1.205 32 D HN 0.376 nan 8.370 nan 0.000 0.459 33 A N 1.758 124.405 122.820 -0.288 0.000 2.316 33 A HA 0.591 4.911 4.320 0.001 0.000 0.284 33 A C -0.113 177.313 177.584 -0.262 0.000 1.115 33 A CA -0.403 51.488 52.037 -0.243 0.000 0.812 33 A CB 0.434 19.312 19.000 -0.202 0.000 1.064 33 A HN 0.423 nan 8.150 nan 0.000 0.489 34 M N 1.379 120.855 119.600 -0.205 0.000 2.777 34 M HA 0.527 5.008 4.480 0.001 0.000 0.307 34 M C -0.421 175.825 176.300 -0.089 0.000 1.228 34 M CA -0.673 54.520 55.300 -0.178 0.000 0.871 34 M CB 1.657 34.157 32.600 -0.167 0.000 1.721 34 M HN 0.763 nan 8.290 nan 0.000 0.487 35 N N -0.597 118.028 118.700 -0.125 0.000 2.732 35 N HA 0.493 5.233 4.740 0.001 0.000 0.259 35 N C -2.073 173.373 175.510 -0.107 0.000 1.402 35 N CA -0.333 52.728 53.050 0.018 0.000 0.829 35 N CB 2.200 40.729 38.487 0.070 0.000 1.495 35 N HN 0.620 nan 8.380 nan 0.000 0.511 36 W N 0.759 122.075 121.300 0.027 0.000 2.715 36 W HA 0.567 5.228 4.660 0.001 0.000 0.331 36 W C -0.857 175.605 176.519 -0.095 0.000 1.031 36 W CA -0.529 56.802 57.345 -0.023 0.000 1.237 36 W CB 1.540 30.985 29.460 -0.025 0.000 1.378 36 W HN -0.003 nan 8.180 nan 0.000 0.454 37 V N 4.826 124.918 119.914 0.297 0.000 2.540 37 V HA 0.573 4.693 4.120 0.001 0.000 0.302 37 V C -0.096 176.201 176.094 0.339 0.000 1.035 37 V CA -1.137 61.336 62.300 0.289 0.000 0.873 37 V CB 1.669 33.741 31.823 0.416 0.000 0.992 37 V HN 0.584 nan 8.190 nan 0.000 0.428 38 R N 3.309 123.891 120.500 0.136 0.000 2.828 38 R HA 0.820 5.160 4.340 0.001 0.000 0.264 38 R C -0.827 175.619 176.300 0.244 0.000 1.022 38 R CA -0.904 55.258 56.100 0.103 0.000 1.021 38 R CB 2.011 32.154 30.300 -0.263 0.000 1.163 38 R HN 0.644 nan 8.270 nan 0.000 0.494 39 Q N 1.522 121.469 119.800 0.245 0.000 2.350 39 Q HA 0.402 4.743 4.340 0.001 0.000 0.255 39 Q C -1.469 174.635 176.000 0.174 0.000 0.951 39 Q CA -0.582 55.360 55.803 0.231 0.000 0.751 39 Q CB 2.093 31.024 28.738 0.322 0.000 1.296 39 Q HN 0.860 nan 8.270 nan 0.000 0.453 40 A N 5.214 128.124 122.820 0.151 0.000 2.488 40 A HA 0.382 4.702 4.320 0.001 0.000 0.249 40 A C -2.231 175.419 177.584 0.110 0.000 1.083 40 A CA -0.953 51.160 52.037 0.127 0.000 0.768 40 A CB -0.228 18.838 19.000 0.110 0.000 1.017 40 A HN 0.588 nan 8.150 nan 0.000 0.496 41 P HA 0.087 nan 4.420 nan 0.000 0.255 41 P C 1.224 178.577 177.300 0.089 0.000 1.151 41 P CA 2.233 65.386 63.100 0.088 0.000 0.767 41 P CB 0.249 32.001 31.700 0.086 0.000 0.736 42 G N 3.136 111.988 108.800 0.086 0.000 3.586 42 G HA2 -0.244 3.717 3.960 0.001 0.000 0.212 42 G HA3 -0.244 3.717 3.960 0.001 0.000 0.212 42 G C 0.351 175.297 174.900 0.076 0.000 1.411 42 G CA -0.170 44.977 45.100 0.078 0.000 0.898 42 G HN 0.535 nan 8.290 nan 0.000 0.575 43 K N 1.403 121.851 120.400 0.080 0.000 2.181 43 K HA 0.425 4.746 4.320 0.001 0.000 0.239 43 K C 1.512 178.165 176.600 0.087 0.000 1.073 43 K CA 0.061 56.395 56.287 0.077 0.000 0.839 43 K CB -0.216 32.330 32.500 0.077 0.000 1.116 43 K HN 0.521 nan 8.250 nan 0.000 0.518 44 G N 0.190 109.039 108.800 0.083 0.000 2.486 44 G HA2 0.236 4.196 3.960 0.001 0.000 0.272 44 G HA3 0.236 4.196 3.960 0.001 0.000 0.272 44 G C -0.261 174.715 174.900 0.126 0.000 1.426 44 G CA -0.612 44.541 45.100 0.088 0.000 1.058 44 G HN 0.328 nan 8.290 nan 0.000 0.531 45 L N -0.504 120.800 121.223 0.136 0.000 2.379 45 L HA 0.518 4.858 4.340 0.001 0.000 0.269 45 L C 0.217 177.210 176.870 0.205 0.000 1.084 45 L CA -0.282 54.682 54.840 0.206 0.000 0.802 45 L CB 1.509 43.701 42.059 0.221 0.000 1.175 45 L HN 0.476 nan 8.230 nan 0.000 0.448 46 E N 1.324 121.664 120.200 0.234 0.000 2.281 46 E HA 0.112 4.462 4.350 0.001 0.000 0.266 46 E C -1.781 174.947 176.600 0.213 0.000 0.893 46 E CA -0.688 55.825 56.400 0.189 0.000 0.798 46 E CB 1.533 31.293 29.700 0.100 0.000 1.245 46 E HN 0.478 nan 8.360 nan 0.000 0.410 47 W N 5.532 126.884 121.300 0.087 0.000 2.190 47 W HA 0.259 4.919 4.660 0.000 0.000 0.330 47 W C 0.109 176.650 176.519 0.037 0.000 1.299 47 W CA 0.090 57.477 57.345 0.070 0.000 1.215 47 W CB 1.225 30.710 29.460 0.042 0.000 1.147 47 W HN 0.318 nan 8.180 nan 0.000 0.563 48 V N 4.034 123.370 119.914 -0.962 0.000 3.251 48 V HA 0.598 4.719 4.120 0.001 0.000 0.239 48 V C 0.114 175.524 176.094 -1.141 0.000 1.332 48 V CA 0.744 62.498 62.300 -0.910 0.000 1.224 48 V CB -0.192 31.314 31.823 -0.528 0.000 1.004 48 V HN 0.871 nan 8.190 nan 0.000 0.464 49 A N 0.557 122.798 122.820 -0.965 0.000 2.587 49 A HA 0.906 5.227 4.320 0.001 0.000 0.293 49 A C -0.780 176.894 177.584 0.150 0.000 1.087 49 A CA -0.789 51.064 52.037 -0.307 0.000 0.692 49 A CB 1.801 20.946 19.000 0.243 0.000 1.291 49 A HN 0.353 nan 8.150 nan 0.000 0.407 50 R N 1.196 121.887 120.500 0.319 0.000 2.548 50 R HA 0.663 5.003 4.340 0.001 0.000 0.280 50 R C -1.997 174.406 176.300 0.171 0.000 1.061 50 R CA -0.355 55.981 56.100 0.394 0.000 0.915 50 R CB 1.469 32.133 30.300 0.608 0.000 1.210 50 R HN 0.862 nan 8.270 nan 0.000 0.442 51 I N 1.772 122.411 120.570 0.115 0.000 3.294 51 I HA 0.449 4.620 4.170 0.001 0.000 0.311 51 I C 1.198 177.347 176.117 0.053 0.000 1.111 51 I CA 0.408 61.748 61.300 0.067 0.000 0.976 51 I CB 2.019 40.051 38.000 0.053 0.000 1.260 51 I HN 0.858 nan 8.210 nan 0.000 0.474 52 G N 2.831 111.642 108.800 0.018 0.000 2.871 52 G HA2 -0.366 3.594 3.960 0.001 0.000 0.238 52 G HA3 -0.366 3.594 3.960 0.001 0.000 0.238 52 G C 0.430 175.175 174.900 -0.258 0.000 1.027 52 G CA 1.524 46.590 45.100 -0.057 0.000 0.756 52 G HN 0.520 nan 8.290 nan 0.000 0.600 53 F N 1.042 120.931 119.950 -0.102 0.000 2.893 53 F HA 0.383 4.910 4.527 0.001 0.000 0.340 53 F C 0.786 176.521 175.800 -0.108 0.000 1.300 53 F CA -0.546 57.407 58.000 -0.078 0.000 1.227 53 F CB 0.230 39.215 39.000 -0.024 0.000 1.044 53 F HN -0.023 nan 8.300 nan 0.000 0.512 54 N N 0.791 119.414 118.700 -0.129 0.000 2.708 54 N HA -0.287 4.454 4.740 0.001 0.000 0.251 54 N C -0.384 175.069 175.510 -0.096 0.000 1.017 54 N CA 0.899 53.807 53.050 -0.236 0.000 0.742 54 N CB -1.614 36.804 38.487 -0.115 0.000 0.943 54 N HN 0.413 nan 8.380 nan 0.000 0.539 55 F N -3.294 116.696 119.950 0.066 0.000 3.027 55 F HA -0.279 4.248 4.527 0.001 0.000 0.276 55 F C 1.306 177.113 175.800 0.011 0.000 0.967 55 F CA -0.011 58.014 58.000 0.041 0.000 0.929 55 F CB -2.269 36.755 39.000 0.040 0.000 0.873 55 F HN 0.350 nan 8.300 nan 0.000 0.787 56 A N 0.399 123.314 122.820 0.159 0.000 2.507 56 A HA 0.535 4.855 4.320 0.001 0.000 0.235 56 A C 0.854 178.385 177.584 -0.088 0.000 1.070 56 A CA 0.755 52.792 52.037 -0.000 0.000 0.768 56 A CB 0.267 19.264 19.000 -0.006 0.000 1.011 56 A HN 0.784 nan 8.150 nan 0.000 0.502 57 T N -0.818 113.556 114.554 -0.299 0.000 2.912 57 T HA 0.643 4.994 4.350 0.001 0.000 0.299 57 T C -1.133 173.205 174.700 -0.603 0.000 1.052 57 T CA -0.434 61.450 62.100 -0.360 0.000 0.996 57 T CB 0.956 69.626 68.868 -0.331 0.000 1.070 57 T HN 0.429 nan 8.240 nan 0.000 0.465 58 Y N 0.750 120.936 120.300 -0.190 0.000 2.361 58 Y HA 0.615 5.165 4.550 0.001 0.000 0.337 58 Y C -1.082 174.817 175.900 -0.002 0.000 0.965 58 Y CA -1.174 56.936 58.100 0.016 0.000 1.091 58 Y CB 1.786 40.355 38.460 0.182 0.000 1.182 58 Y HN 0.660 nan 8.280 nan 0.000 0.450 59 Y N 1.246 121.754 120.300 0.347 0.000 2.364 59 Y HA 0.686 5.236 4.550 0.001 0.000 0.340 59 Y C 0.389 176.307 175.900 0.030 0.000 0.975 59 Y CA -1.576 56.540 58.100 0.027 0.000 1.089 59 Y CB 1.538 39.990 38.460 -0.014 0.000 1.192 59 Y HN 0.752 nan 8.280 nan 0.000 0.454 60 A N 2.094 124.819 122.820 -0.158 0.000 2.492 60 A HA 0.035 4.356 4.320 0.001 0.000 0.236 60 A C 0.902 178.513 177.584 0.045 0.000 1.078 60 A CA 0.200 52.276 52.037 0.064 0.000 0.773 60 A CB 0.067 18.986 19.000 -0.135 0.000 1.023 60 A HN 0.957 nan 8.150 nan 0.000 0.504 61 D N 0.357 120.809 120.400 0.087 0.000 2.116 61 D HA -0.187 4.454 4.640 0.001 0.000 0.193 61 D C 2.380 178.661 176.300 -0.030 0.000 0.998 61 D CA 2.531 56.557 54.000 0.043 0.000 0.836 61 D CB -0.018 40.816 40.800 0.057 0.000 0.951 61 D HN 0.696 nan 8.370 nan 0.000 0.449 62 S N 0.146 115.805 115.700 -0.068 0.000 2.351 62 S HA -0.204 4.266 4.470 0.001 0.000 0.220 62 S C 2.178 176.640 174.600 -0.229 0.000 1.035 62 S CA 1.686 59.814 58.200 -0.120 0.000 1.031 62 S CB -1.057 62.071 63.200 -0.120 0.000 0.928 62 S HN 0.263 nan 8.310 nan 0.000 0.433 63 V N -0.762 118.906 119.914 -0.409 0.000 3.573 63 V HA 0.296 4.416 4.120 0.001 0.000 0.270 63 V C 0.916 176.771 176.094 -0.398 0.000 1.221 63 V CA -0.316 61.552 62.300 -0.720 0.000 1.163 63 V CB -1.334 29.569 31.823 -1.533 0.000 0.847 63 V HN 0.269 nan 8.190 nan 0.000 0.468 64 R N 1.319 121.700 120.500 -0.198 0.000 2.697 64 R HA 0.014 4.354 4.340 0.001 0.000 0.265 64 R C 0.743 176.989 176.300 -0.089 0.000 1.009 64 R CA 1.050 57.091 56.100 -0.097 0.000 1.099 64 R CB -0.038 30.263 30.300 0.002 0.000 0.965 64 R HN 0.541 nan 8.270 nan 0.000 0.428 65 D N 0.818 121.163 120.400 -0.090 0.000 3.070 65 D HA -0.239 4.401 4.640 0.001 0.000 0.220 65 D C 0.697 176.971 176.300 -0.044 0.000 1.176 65 D CA 1.607 55.575 54.000 -0.054 0.000 0.924 65 D CB -0.350 40.444 40.800 -0.011 0.000 1.124 65 D HN 0.618 nan 8.370 nan 0.000 0.411 66 R N -1.537 118.940 120.500 -0.037 0.000 2.493 66 R HA 0.191 4.532 4.340 0.001 0.000 0.177 66 R C 0.478 176.850 176.300 0.120 0.000 0.861 66 R CA -0.082 56.066 56.100 0.081 0.000 1.083 66 R CB 0.368 30.793 30.300 0.209 0.000 1.328 66 R HN -0.081 nan 8.270 nan 0.000 0.615 67 F N 1.276 121.032 119.950 -0.323 0.000 2.375 67 F HA 0.331 4.858 4.527 0.001 0.000 0.333 67 F C 0.194 175.657 175.800 -0.562 0.000 1.104 67 F CA -0.373 57.411 58.000 -0.360 0.000 1.149 67 F CB 1.485 40.290 39.000 -0.325 0.000 1.190 67 F HN -0.198 nan 8.300 nan 0.000 0.533 68 T N 4.103 118.591 114.554 -0.111 0.000 3.077 68 T HA 0.332 4.682 4.350 0.001 0.000 0.359 68 T C -0.140 174.720 174.700 0.267 0.000 1.108 68 T CA -0.412 61.714 62.100 0.042 0.000 1.170 68 T CB 0.502 69.392 68.868 0.036 0.000 1.045 68 T HN 0.492 nan 8.240 nan 0.000 0.505 69 I N 2.758 123.664 120.570 0.560 0.000 2.836 69 I HA 0.455 4.626 4.170 0.001 0.000 0.285 69 I C -0.244 176.061 176.117 0.314 0.000 1.174 69 I CA 0.767 62.334 61.300 0.446 0.000 1.405 69 I CB 0.533 38.805 38.000 0.454 0.000 1.385 69 I HN 0.616 nan 8.210 nan 0.000 0.594 70 S N 5.290 121.150 115.700 0.267 0.000 2.578 70 S HA 0.596 5.066 4.470 0.001 0.000 0.272 70 S C -1.299 173.331 174.600 0.051 0.000 1.145 70 S CA -1.092 57.192 58.200 0.140 0.000 0.835 70 S CB 1.913 65.224 63.200 0.184 0.000 1.104 70 S HN 0.819 nan 8.310 nan 0.000 0.458 71 R N -0.315 120.104 120.500 -0.135 0.000 2.855 71 R HA 0.864 5.204 4.340 0.001 0.000 0.266 71 R C -2.089 174.054 176.300 -0.262 0.000 1.034 71 R CA -0.906 55.083 56.100 -0.185 0.000 0.944 71 R CB 1.031 31.265 30.300 -0.111 0.000 1.219 71 R HN 0.525 nan 8.270 nan 0.000 0.474 72 D N -0.127 120.167 120.400 -0.178 0.000 2.472 72 D HA 0.179 4.819 4.640 0.001 0.000 0.248 72 D C -0.398 175.898 176.300 -0.006 0.000 1.271 72 D CA -0.391 53.533 54.000 -0.125 0.000 0.888 72 D CB 0.798 41.494 40.800 -0.172 0.000 1.337 72 D HN 0.552 nan 8.370 nan 0.000 0.526 73 D N 0.619 121.097 120.400 0.129 0.000 2.192 73 D HA -0.277 4.363 4.640 0.001 0.000 0.189 73 D C 1.978 178.359 176.300 0.135 0.000 1.007 73 D CA 2.127 56.292 54.000 0.275 0.000 0.859 73 D CB -0.322 40.642 40.800 0.273 0.000 0.936 73 D HN 0.547 nan 8.370 nan 0.000 0.447 74 S N 0.177 115.922 115.700 0.074 0.000 2.374 74 S HA -0.232 4.238 4.470 0.001 0.000 0.227 74 S C 1.757 176.341 174.600 -0.027 0.000 1.037 74 S CA 1.166 59.387 58.200 0.034 0.000 1.024 74 S CB -0.328 62.893 63.200 0.035 0.000 0.861 74 S HN 0.127 nan 8.310 nan 0.000 0.456 75 Q N 0.766 120.522 119.800 -0.073 0.000 2.280 75 Q HA 0.430 4.771 4.340 0.001 0.000 0.201 75 Q C 0.276 176.117 176.000 -0.265 0.000 0.890 75 Q CA 0.282 56.010 55.803 -0.124 0.000 0.947 75 Q CB 0.097 28.786 28.738 -0.082 0.000 1.081 75 Q HN 0.531 nan 8.270 nan 0.000 0.502 76 S N 0.519 115.973 115.700 -0.409 0.000 3.614 76 S HA -0.158 4.313 4.470 0.001 0.000 0.360 76 S C -0.256 173.794 174.600 -0.917 0.000 1.023 76 S CA 0.569 58.157 58.200 -1.019 0.000 1.114 76 S CB -0.831 61.908 63.200 -0.768 0.000 0.907 76 S HN 0.346 nan 8.310 nan 0.000 0.470 77 M N 1.222 120.460 119.600 -0.602 0.000 2.036 77 M HA 0.404 4.884 4.480 0.001 0.000 0.337 77 M C -0.340 175.666 176.300 -0.490 0.000 1.012 77 M CA -0.817 54.168 55.300 -0.525 0.000 0.962 77 M CB 0.785 32.996 32.600 -0.648 0.000 1.423 77 M HN 0.303 nan 8.290 nan 0.000 0.405 78 L N 5.823 126.973 121.223 -0.122 0.000 2.312 78 L HA 0.390 4.730 4.340 0.001 0.000 0.287 78 L C -1.234 175.857 176.870 0.368 0.000 1.091 78 L CA 0.136 55.046 54.840 0.117 0.000 0.846 78 L CB -0.158 41.979 42.059 0.129 0.000 1.219 78 L HN 0.355 nan 8.230 nan 0.000 0.439 79 Y N 5.003 125.495 120.300 0.320 0.000 2.408 79 Y HA 0.711 5.261 4.550 0.001 0.000 0.324 79 Y C -0.154 175.965 175.900 0.365 0.000 1.302 79 Y CA -1.376 56.905 58.100 0.302 0.000 1.384 79 Y CB 1.196 39.742 38.460 0.143 0.000 1.367 79 Y HN 0.528 nan 8.280 nan 0.000 0.525 80 L N 1.662 123.056 121.223 0.286 0.000 2.710 80 L HA 0.338 4.679 4.340 0.001 0.000 0.262 80 L C -1.482 175.298 176.870 -0.150 0.000 0.940 80 L CA -0.618 54.219 54.840 -0.006 0.000 0.944 80 L CB 1.790 43.542 42.059 -0.512 0.000 1.348 80 L HN 0.643 nan 8.230 nan 0.000 0.425 81 Q N 5.045 124.762 119.800 -0.137 0.000 2.398 81 Q HA 0.641 4.981 4.340 0.001 0.000 0.251 81 Q C -1.327 174.431 176.000 -0.403 0.000 0.999 81 Q CA 0.054 55.726 55.803 -0.217 0.000 0.874 81 Q CB 1.070 29.738 28.738 -0.117 0.000 1.215 81 Q HN 0.721 nan 8.270 nan 0.000 0.470 82 M N 3.683 122.944 119.600 -0.564 0.000 2.188 82 M HA 0.408 4.888 4.480 0.001 0.000 0.357 82 M C -0.752 175.272 176.300 -0.459 0.000 1.204 82 M CA -0.063 54.695 55.300 -0.904 0.000 1.095 82 M CB 1.153 33.157 32.600 -0.994 0.000 1.604 82 M HN 0.623 nan 8.290 nan 0.000 0.464 83 N N 1.535 120.041 118.700 -0.324 0.000 2.242 83 N HA 0.412 5.153 4.740 0.001 0.000 0.292 83 N C -1.243 174.239 175.510 -0.047 0.000 1.125 83 N CA -0.994 51.970 53.050 -0.143 0.000 0.783 83 N CB 1.374 39.802 38.487 -0.098 0.000 1.558 83 N HN 0.633 nan 8.380 nan 0.000 0.472 84 N N -0.062 118.619 118.700 -0.033 0.000 2.756 84 N HA -0.162 4.578 4.740 0.001 0.000 0.248 84 N C -1.166 174.366 175.510 0.037 0.000 1.062 84 N CA 0.358 53.411 53.050 0.005 0.000 0.696 84 N CB -1.304 37.194 38.487 0.019 0.000 0.946 84 N HN 0.449 nan 8.380 nan 0.000 0.548 85 L N -0.949 120.280 121.223 0.011 0.000 2.514 85 L HA 0.078 4.419 4.340 0.001 0.000 0.280 85 L C 1.238 178.138 176.870 0.050 0.000 1.223 85 L CA 0.462 55.326 54.840 0.041 0.000 0.864 85 L CB 0.286 42.333 42.059 -0.020 0.000 1.118 85 L HN 0.114 nan 8.230 nan 0.000 0.494 86 K N 0.387 120.833 120.400 0.077 0.000 2.312 86 K HA 0.353 4.674 4.320 0.001 0.000 0.236 86 K C 1.041 177.677 176.600 0.059 0.000 1.079 86 K CA -0.179 56.144 56.287 0.059 0.000 0.900 86 K CB 1.191 33.728 32.500 0.061 0.000 1.297 86 K HN 0.674 nan 8.250 nan 0.000 0.498 87 T N -2.040 112.546 114.554 0.053 0.000 2.985 87 T HA -0.039 4.311 4.350 0.001 0.000 0.266 87 T C 1.216 175.956 174.700 0.068 0.000 1.076 87 T CA 1.066 63.201 62.100 0.057 0.000 1.135 87 T CB 0.014 68.912 68.868 0.051 0.000 0.890 87 T HN 0.411 nan 8.240 nan 0.000 0.480 88 E N 1.857 122.098 120.200 0.068 0.000 2.106 88 E HA -0.077 4.273 4.350 0.001 0.000 0.192 88 E C 1.917 178.580 176.600 0.105 0.000 0.984 88 E CA 1.174 57.620 56.400 0.075 0.000 0.806 88 E CB -0.374 29.361 29.700 0.058 0.000 0.750 88 E HN 0.525 nan 8.360 nan 0.000 0.458 89 D N 0.898 121.377 120.400 0.131 0.000 2.354 89 D HA -0.094 4.546 4.640 0.001 0.000 0.216 89 D C 0.235 176.635 176.300 0.166 0.000 0.970 89 D CA 1.079 55.208 54.000 0.216 0.000 0.905 89 D CB -0.721 40.250 40.800 0.285 0.000 0.903 89 D HN 0.274 nan 8.370 nan 0.000 0.508 90 T N -1.072 113.537 114.554 0.092 0.000 2.902 90 T HA 0.441 4.792 4.350 0.001 0.000 0.301 90 T C 0.674 175.418 174.700 0.074 0.000 1.012 90 T CA 0.000 62.124 62.100 0.040 0.000 1.151 90 T CB 1.643 70.544 68.868 0.055 0.000 0.946 90 T HN 0.240 nan 8.240 nan 0.000 0.542 91 G N 2.194 111.004 108.800 0.017 0.000 2.356 91 G HA2 0.343 4.303 3.960 0.001 0.000 0.288 91 G HA3 0.343 4.303 3.960 0.001 0.000 0.288 91 G C -1.507 173.416 174.900 0.037 0.000 1.302 91 G CA -1.027 44.118 45.100 0.074 0.000 0.887 91 G HN 0.752 nan 8.290 nan 0.000 0.521 92 I N 0.707 121.324 120.570 0.077 0.000 2.396 92 I HA 0.344 4.514 4.170 0.001 0.000 0.292 92 I C -0.512 175.730 176.117 0.207 0.000 0.999 92 I CA -0.523 60.757 61.300 -0.034 0.000 1.310 92 I CB 0.579 38.399 38.000 -0.300 0.000 1.404 92 I HN 0.512 nan 8.210 nan 0.000 0.496 93 Y N 5.784 126.010 120.300 -0.124 0.000 2.575 93 Y HA 0.339 4.889 4.550 0.001 0.000 0.326 93 Y C -0.311 175.780 175.900 0.318 0.000 0.979 93 Y CA -0.902 57.259 58.100 0.102 0.000 1.286 93 Y CB 0.886 39.359 38.460 0.021 0.000 1.093 93 Y HN 0.410 nan 8.280 nan 0.000 0.501 94 Y N 1.587 122.232 120.300 0.575 0.000 2.346 94 Y HA 0.216 4.766 4.550 0.001 0.000 0.330 94 Y C 0.531 176.658 175.900 0.379 0.000 1.178 94 Y CA -0.487 57.915 58.100 0.504 0.000 1.331 94 Y CB 0.860 39.708 38.460 0.645 0.000 1.253 94 Y HN 0.490 nan 8.280 nan 0.000 0.529 95 c N 5.555 124.278 118.600 0.204 0.000 2.298 95 c HA 0.804 5.375 4.570 0.001 0.000 0.323 95 c C -0.711 173.226 174.090 -0.256 0.000 1.284 95 c CA -0.589 55.446 56.329 -0.489 0.000 1.577 95 c CB -0.506 41.480 42.510 -0.874 0.000 2.249 95 c HN 0.733 nan 8.230 nan 0.000 0.497 96 V N 7.421 127.109 119.914 -0.375 0.000 2.789 96 V HA 0.822 4.942 4.120 0.001 0.000 0.311 96 V C -0.596 175.316 176.094 -0.303 0.000 1.073 96 V CA -0.519 61.549 62.300 -0.385 0.000 0.921 96 V CB 2.109 33.357 31.823 -0.958 0.000 1.009 96 V HN 1.077 nan 8.190 nan 0.000 0.426 97 R N 4.300 124.691 120.500 -0.182 0.000 2.368 97 R HA 0.849 5.189 4.340 0.001 0.000 0.302 97 R C -0.240 175.883 176.300 -0.295 0.000 1.002 97 R CA 0.248 56.220 56.100 -0.214 0.000 0.929 97 R CB 1.478 31.660 30.300 -0.197 0.000 1.073 97 R HN 1.121 nan 8.270 nan 0.000 0.464 98 G N 3.521 112.139 108.800 -0.303 0.000 2.575 98 G HA2 0.284 4.245 3.960 0.001 0.000 0.279 98 G HA3 0.284 4.245 3.960 0.001 0.000 0.279 98 G C -0.967 173.768 174.900 -0.275 0.000 1.460 98 G CA -1.005 43.923 45.100 -0.287 0.000 1.214 98 G HN 0.534 nan 8.290 nan 0.000 0.582 99 R N 1.986 122.317 120.500 -0.281 0.000 2.640 99 R HA 0.053 4.393 4.340 0.001 0.000 0.270 99 R C -0.302 175.861 176.300 -0.228 0.000 1.024 99 R CA -0.244 55.705 56.100 -0.252 0.000 1.085 99 R CB 0.701 30.863 30.300 -0.230 0.000 0.963 99 R HN 0.469 nan 8.270 nan 0.000 0.426 100 D N 1.626 121.884 120.400 -0.236 0.000 2.581 100 D HA -0.045 4.595 4.640 0.001 0.000 0.238 100 D C 1.293 177.474 176.300 -0.199 0.000 1.145 100 D CA 1.658 55.510 54.000 -0.246 0.000 0.866 100 D CB 0.628 41.246 40.800 -0.303 0.000 1.151 100 D HN 0.830 nan 8.370 nan 0.000 0.500 101 G N 2.578 111.260 108.800 -0.197 0.000 2.168 101 G HA2 -0.307 3.653 3.960 0.001 0.000 0.263 101 G HA3 -0.307 3.653 3.960 0.001 0.000 0.263 101 G C 0.556 175.372 174.900 -0.140 0.000 0.977 101 G CA 0.726 45.730 45.100 -0.159 0.000 0.659 101 G HN 0.573 nan 8.290 nan 0.000 0.533 102 E N -0.485 119.623 120.200 -0.153 0.000 3.666 102 E HA 0.768 5.119 4.350 0.001 0.000 0.299 102 E C 0.631 177.150 176.600 -0.135 0.000 0.666 102 E CA -0.249 56.069 56.400 -0.136 0.000 1.878 102 E CB 0.703 30.316 29.700 -0.145 0.000 2.004 102 E HN 0.698 nan 8.360 nan 0.000 0.422 103 A N 0.328 123.067 122.820 -0.134 0.000 2.437 103 A HA 0.550 4.870 4.320 0.001 0.000 0.292 103 A C -0.619 176.887 177.584 -0.130 0.000 1.173 103 A CA -0.706 51.266 52.037 -0.107 0.000 0.785 103 A CB 0.903 19.866 19.000 -0.061 0.000 1.351 103 A HN 0.423 nan 8.150 nan 0.000 0.431 104 M N 1.901 121.453 119.600 -0.079 0.000 3.254 104 M HA 0.037 4.517 4.480 0.001 0.000 0.257 104 M C 0.397 176.662 176.300 -0.058 0.000 1.490 104 M CA 0.119 55.334 55.300 -0.141 0.000 1.620 104 M CB -0.773 31.739 32.600 -0.146 0.000 1.157 104 M HN 0.982 nan 8.290 nan 0.000 0.541 105 D N 2.080 122.377 120.400 -0.172 0.000 2.137 105 D HA -0.185 4.455 4.640 0.001 0.000 0.189 105 D C -0.562 175.671 176.300 -0.111 0.000 0.998 105 D CA 1.985 55.827 54.000 -0.263 0.000 0.839 105 D CB 0.312 40.800 40.800 -0.521 0.000 0.962 105 D HN 0.371 nan 8.370 nan 0.000 0.446 106 Y N -0.986 119.329 120.300 0.025 0.000 2.326 106 Y HA 0.385 4.935 4.550 0.001 0.000 0.331 106 Y C -0.841 175.111 175.900 0.086 0.000 0.962 106 Y CA -1.349 56.825 58.100 0.123 0.000 1.167 106 Y CB 0.614 39.168 38.460 0.157 0.000 1.148 106 Y HN -0.028 nan 8.280 nan 0.000 0.463 107 W N 1.831 123.238 121.300 0.178 0.000 2.376 107 W HA 0.648 5.308 4.660 0.001 0.000 0.322 107 W C 0.790 177.369 176.519 0.099 0.000 1.160 107 W CA -0.398 57.001 57.345 0.089 0.000 1.218 107 W CB 1.211 30.656 29.460 -0.026 0.000 1.205 107 W HN 0.680 nan 8.180 nan 0.000 0.559 108 G N 0.722 109.729 108.800 0.345 0.000 2.509 108 G HA2 0.135 4.096 3.960 0.001 0.000 0.269 108 G HA3 0.135 4.096 3.960 0.001 0.000 0.269 108 G C 0.369 175.472 174.900 0.338 0.000 1.416 108 G CA -0.155 45.104 45.100 0.265 0.000 1.052 108 G HN 0.442 nan 8.290 nan 0.000 0.542 109 Q N -0.918 119.047 119.800 0.275 0.000 1.990 109 Q HA 0.267 4.607 4.340 0.001 0.000 0.200 109 Q C 1.274 177.535 176.000 0.435 0.000 0.980 109 Q CA 1.794 57.766 55.803 0.282 0.000 0.832 109 Q CB -0.431 28.410 28.738 0.172 0.000 0.897 109 Q HN 1.487 nan 8.270 nan 0.000 0.427 110 G N 0.862 109.870 108.800 0.346 0.000 2.662 110 G HA2 -0.111 3.850 3.960 0.001 0.000 0.558 110 G HA3 -0.111 3.850 3.960 0.001 0.000 0.558 110 G C -0.319 174.612 174.900 0.052 0.000 1.081 110 G CA -0.177 45.033 45.100 0.183 0.000 1.261 110 G HN 0.320 nan 8.290 nan 0.000 0.559 111 T N 1.152 115.779 114.554 0.121 0.000 2.795 111 T HA 0.519 4.869 4.350 0.001 0.000 0.314 111 T C 1.046 175.721 174.700 -0.042 0.000 1.069 111 T CA 0.504 62.630 62.100 0.043 0.000 1.071 111 T CB 0.979 69.880 68.868 0.055 0.000 0.988 111 T HN 0.666 nan 8.240 nan 0.000 0.543 112 T N 2.592 117.097 114.554 -0.082 0.000 2.934 112 T HA 0.615 4.965 4.350 0.001 0.000 0.283 112 T C -0.517 174.062 174.700 -0.202 0.000 1.005 112 T CA -0.929 61.095 62.100 -0.127 0.000 1.041 112 T CB 0.911 69.718 68.868 -0.102 0.000 1.042 112 T HN 0.545 nan 8.240 nan 0.000 0.505 113 L N 2.102 123.176 121.223 -0.248 0.000 2.543 113 L HA 0.535 4.876 4.340 0.001 0.000 0.265 113 L C -1.481 175.261 176.870 -0.213 0.000 0.945 113 L CA -0.419 54.235 54.840 -0.310 0.000 0.869 113 L CB 1.848 43.552 42.059 -0.592 0.000 1.294 113 L HN 0.757 nan 8.230 nan 0.000 0.405 114 T N 3.875 118.326 114.554 -0.171 0.000 2.861 114 T HA 0.663 5.013 4.350 0.001 0.000 0.287 114 T C -0.520 174.136 174.700 -0.074 0.000 1.003 114 T CA -0.506 61.526 62.100 -0.114 0.000 0.977 114 T CB 2.329 71.096 68.868 -0.168 0.000 0.996 114 T HN 0.355 nan 8.240 nan 0.000 0.448 115 V N 2.336 122.242 119.914 -0.013 0.000 2.376 115 V HA 0.815 4.935 4.120 0.001 0.000 0.287 115 V C -0.135 176.006 176.094 0.078 0.000 1.015 115 V CA -0.455 61.854 62.300 0.015 0.000 0.834 115 V CB 1.145 32.976 31.823 0.013 0.000 1.001 115 V HN 0.990 nan 8.190 nan 0.000 0.428 116 S N 2.311 118.073 115.700 0.104 0.000 2.567 116 S HA 0.366 4.837 4.470 0.001 0.000 0.270 116 S C 0.778 175.447 174.600 0.115 0.000 1.152 116 S CA 0.152 58.442 58.200 0.151 0.000 0.835 116 S CB 2.118 65.521 63.200 0.339 0.000 1.115 116 S HN 0.834 nan 8.310 nan 0.000 0.459 117 S N 1.488 117.229 115.700 0.068 0.000 2.522 117 S HA 0.355 4.825 4.470 0.001 0.000 0.227 117 S C 1.024 175.641 174.600 0.029 0.000 0.986 117 S CA 0.323 58.543 58.200 0.034 0.000 0.929 117 S CB -0.371 62.832 63.200 0.006 0.000 0.769 117 S HN 1.019 nan 8.310 nan 0.000 0.529 118 A N 1.641 124.482 122.820 0.034 0.000 2.292 118 A HA 0.616 4.936 4.320 0.001 0.000 0.265 118 A C 0.149 177.815 177.584 0.136 0.000 1.133 118 A CA -0.272 51.742 52.037 -0.038 0.000 0.807 118 A CB 0.219 18.968 19.000 -0.418 0.000 1.102 118 A HN 0.358 nan 8.150 nan 0.000 0.502 119 K N -0.788 119.686 120.400 0.123 0.000 2.400 119 K HA 0.575 4.895 4.320 0.001 0.000 0.246 119 K C -0.526 176.266 176.600 0.320 0.000 0.995 119 K CA -0.484 55.916 56.287 0.189 0.000 0.840 119 K CB 1.269 33.821 32.500 0.086 0.000 1.293 119 K HN 0.579 nan 8.250 nan 0.000 0.445 120 T N 0.758 115.467 114.554 0.258 0.000 2.898 120 T HA 0.389 4.740 4.350 0.001 0.000 0.301 120 T C -0.327 174.518 174.700 0.241 0.000 1.049 120 T CA -0.259 62.012 62.100 0.285 0.000 1.095 120 T CB 0.441 69.391 68.868 0.135 0.000 0.976 120 T HN 0.454 nan 8.240 nan 0.000 0.539 121 T N 3.635 118.371 114.554 0.303 0.000 3.109 121 T HA 0.401 4.751 4.350 0.001 0.000 0.311 121 T C -2.758 172.102 174.700 0.268 0.000 1.011 121 T CA -1.000 61.234 62.100 0.224 0.000 1.026 121 T CB 1.768 70.743 68.868 0.179 0.000 1.047 121 T HN 0.255 nan 8.240 nan 0.000 0.448 122 P HA 0.211 nan 4.420 nan 0.000 0.269 122 P C -2.370 175.006 177.300 0.127 0.000 1.209 122 P CA -1.029 62.178 63.100 0.177 0.000 0.776 122 P CB 0.012 31.767 31.700 0.092 0.000 0.876 123 P HA 0.139 nan 4.420 nan 0.000 0.278 123 P C -0.811 176.461 177.300 -0.046 0.000 1.258 123 P CA -0.184 62.954 63.100 0.063 0.000 0.811 123 P CB 0.872 32.546 31.700 -0.044 0.000 1.063 124 S N 0.032 115.657 115.700 -0.124 0.000 2.451 124 S HA 0.422 4.892 4.470 0.001 0.000 0.301 124 S C -0.185 174.100 174.600 -0.524 0.000 1.116 124 S CA -0.582 57.407 58.200 -0.351 0.000 1.093 124 S CB 0.777 63.702 63.200 -0.458 0.000 1.017 124 S HN 0.197 nan 8.310 nan 0.000 0.482 125 V N 4.207 123.823 119.914 -0.498 0.000 2.459 125 V HA 0.515 4.636 4.120 0.001 0.000 0.295 125 V C -1.395 174.494 176.094 -0.342 0.000 1.029 125 V CA -0.721 61.365 62.300 -0.357 0.000 0.874 125 V CB 0.682 32.393 31.823 -0.187 0.000 0.985 125 V HN 0.761 nan 8.190 nan 0.000 0.438 126 Y N 5.025 125.336 120.300 0.017 0.000 2.391 126 Y HA 0.553 5.103 4.550 0.001 0.000 0.341 126 Y C -2.417 173.507 175.900 0.039 0.000 0.965 126 Y CA -3.224 54.893 58.100 0.028 0.000 1.067 126 Y CB 2.444 40.926 38.460 0.037 0.000 1.199 126 Y HN 0.420 nan 8.280 nan 0.000 0.450 127 P HA 0.275 nan 4.420 nan 0.000 0.286 127 P C -0.821 176.573 177.300 0.158 0.000 1.321 127 P CA -0.134 63.064 63.100 0.162 0.000 0.790 127 P CB 0.799 32.574 31.700 0.125 0.000 0.897 128 L N 3.059 124.392 121.223 0.183 0.000 2.475 128 L HA 0.498 4.838 4.340 0.001 0.000 0.253 128 L C 0.984 177.935 176.870 0.135 0.000 1.137 128 L CA -0.748 54.181 54.840 0.148 0.000 1.058 128 L CB 0.344 42.499 42.059 0.160 0.000 1.382 128 L HN 0.288 nan 8.230 nan 0.000 0.416 129 A N 3.243 126.127 122.820 0.106 0.000 2.351 129 A HA 0.673 4.993 4.320 0.001 0.000 0.257 129 A C -1.514 176.107 177.584 0.061 0.000 1.087 129 A CA -0.930 51.159 52.037 0.086 0.000 0.798 129 A CB -0.149 18.894 19.000 0.072 0.000 1.033 129 A HN 0.478 nan 8.150 nan 0.000 0.488 140 V N 2.314 122.216 119.914 -0.019 0.000 2.588 140 V HA 0.646 4.767 4.120 0.001 0.000 0.304 140 V C -0.384 175.693 176.094 -0.028 0.000 1.042 140 V CA -0.658 61.632 62.300 -0.016 0.000 0.877 140 V CB 2.253 34.069 31.823 -0.011 0.000 0.996 140 V HN 0.869 nan 8.190 nan 0.000 0.425 141 T N 6.437 120.982 114.554 -0.014 0.000 2.817 141 T HA 0.676 5.026 4.350 0.001 0.000 0.293 141 T C -0.320 174.372 174.700 -0.013 0.000 0.964 141 T CA -0.205 61.886 62.100 -0.016 0.000 1.085 141 T CB 0.572 69.449 68.868 0.016 0.000 0.921 141 T HN 0.357 nan 8.240 nan 0.000 0.502 142 L N 1.861 123.051 121.223 -0.055 0.000 2.370 142 L HA 0.822 5.163 4.340 0.001 0.000 0.266 142 L C 0.535 177.442 176.870 0.062 0.000 1.002 142 L CA -1.049 53.784 54.840 -0.011 0.000 0.818 142 L CB 2.299 44.309 42.059 -0.080 0.000 1.325 142 L HN 0.804 nan 8.230 nan 0.000 0.418 143 G N -0.143 108.803 108.800 0.243 0.000 2.569 143 G HA2 0.600 4.561 3.960 0.001 0.000 0.300 143 G HA3 0.600 4.561 3.960 0.001 0.000 0.300 143 G C -1.957 173.252 174.900 0.515 0.000 1.269 143 G CA -0.429 44.900 45.100 0.382 0.000 0.959 143 G HN 0.618 nan 8.290 nan 0.000 0.478 144 c N 1.397 120.273 118.600 0.461 0.000 2.599 144 c HA 0.662 5.233 4.570 0.001 0.000 0.354 144 c C -0.715 173.487 174.090 0.186 0.000 1.092 144 c CA -0.722 55.743 56.329 0.227 0.000 1.280 144 c CB -0.104 42.362 42.510 -0.074 0.000 1.829 144 c HN 0.774 nan 8.230 nan 0.000 0.454 145 L N 6.778 128.097 121.223 0.159 0.000 2.280 145 L HA 0.662 5.002 4.340 0.001 0.000 0.287 145 L C -0.568 176.335 176.870 0.056 0.000 1.023 145 L CA -0.306 54.626 54.840 0.154 0.000 0.819 145 L CB 1.349 43.542 42.059 0.223 0.000 1.212 145 L HN 0.564 nan 8.230 nan 0.000 0.420 146 V N 5.500 125.455 119.914 0.069 0.000 2.304 146 V HA 0.254 4.375 4.120 0.001 0.000 0.262 146 V C 0.262 176.439 176.094 0.139 0.000 1.061 146 V CA -0.490 61.839 62.300 0.048 0.000 0.872 146 V CB 0.652 32.520 31.823 0.075 0.000 1.077 146 V HN 0.642 nan 8.190 nan 0.000 0.480 147 K N 3.466 123.875 120.400 0.016 0.000 2.130 147 K HA 0.600 4.920 4.320 0.001 0.000 0.268 147 K C 0.722 177.354 176.600 0.055 0.000 0.983 147 K CA 0.140 56.454 56.287 0.046 0.000 0.893 147 K CB 1.274 33.821 32.500 0.078 0.000 1.066 147 K HN 0.921 nan 8.250 nan 0.000 0.450 148 G N 3.834 112.631 108.800 -0.006 0.000 2.329 148 G HA2 -0.255 3.706 3.960 0.001 0.000 0.204 148 G HA3 -0.255 3.706 3.960 0.001 0.000 0.204 148 G C -0.987 173.959 174.900 0.076 0.000 0.435 148 G CA 0.985 46.069 45.100 -0.026 0.000 0.977 148 G HN 0.704 nan 8.290 nan 0.000 0.366 149 Y N -0.152 120.196 120.300 0.080 0.000 2.624 149 Y HA 0.826 5.376 4.550 0.001 0.000 0.334 149 Y C -0.777 175.313 175.900 0.317 0.000 1.155 149 Y CA -2.342 55.799 58.100 0.069 0.000 1.046 149 Y CB 1.236 39.565 38.460 -0.218 0.000 1.316 149 Y HN 1.090 nan 8.280 nan 0.000 0.457 150 F N 2.776 122.969 119.950 0.404 0.000 2.704 150 F HA 0.614 5.142 4.527 0.001 0.000 0.312 150 F C -3.171 172.885 175.800 0.428 0.000 1.108 150 F CA -1.690 56.578 58.000 0.446 0.000 1.005 150 F CB 2.165 41.273 39.000 0.179 0.000 1.277 150 F HN 0.454 nan 8.300 nan 0.000 0.445 151 P HA 0.181 nan 4.420 nan 0.000 0.276 151 P C -0.936 176.388 177.300 0.040 0.000 1.261 151 P CA -0.067 62.584 63.100 -0.750 0.000 0.800 151 P CB 1.234 32.492 31.700 -0.737 0.000 1.066 152 E N 0.415 120.575 120.200 -0.066 0.000 2.369 152 E HA 0.266 4.616 4.350 0.001 0.000 0.255 152 E C -1.773 174.802 176.600 -0.043 0.000 1.172 152 E CA -1.342 54.980 56.400 -0.130 0.000 0.932 152 E CB 0.195 29.613 29.700 -0.472 0.000 1.040 152 E HN 0.476 nan 8.360 nan 0.000 0.454 153 P HA 0.304 nan 4.420 nan 0.000 0.309 153 P C -1.340 175.901 177.300 -0.098 0.000 1.302 153 P CA -0.540 62.510 63.100 -0.084 0.000 0.835 153 P CB 1.285 32.942 31.700 -0.072 0.000 1.324 154 V N -3.573 116.211 119.914 -0.217 0.000 2.760 154 V HA 0.646 4.767 4.120 0.001 0.000 0.309 154 V C -0.256 175.737 176.094 -0.168 0.000 1.077 154 V CA -0.722 61.409 62.300 -0.282 0.000 0.910 154 V CB 0.929 32.340 31.823 -0.686 0.000 1.008 154 V HN 0.686 nan 8.190 nan 0.000 0.424 155 T N 1.345 115.824 114.554 -0.125 0.000 2.771 155 T HA 0.711 5.062 4.350 0.001 0.000 0.291 155 T C -0.232 174.401 174.700 -0.111 0.000 0.954 155 T CA -0.569 61.478 62.100 -0.089 0.000 1.045 155 T CB 1.189 70.017 68.868 -0.066 0.000 0.917 155 T HN 0.871 nan 8.240 nan 0.000 0.484 156 V N 4.488 124.349 119.914 -0.088 0.000 2.384 156 V HA 0.681 4.801 4.120 0.001 0.000 0.287 156 V C 0.523 176.552 176.094 -0.109 0.000 1.020 156 V CA -0.687 61.536 62.300 -0.128 0.000 0.850 156 V CB 1.230 33.004 31.823 -0.081 0.000 0.987 156 V HN 1.246 nan 8.190 nan 0.000 0.436 157 T N 0.479 114.914 114.554 -0.199 0.000 2.906 157 T HA 0.688 5.038 4.350 0.001 0.000 0.295 157 T C -1.432 173.119 174.700 -0.249 0.000 1.061 157 T CA -0.714 61.321 62.100 -0.109 0.000 1.000 157 T CB 1.725 70.563 68.868 -0.049 0.000 1.103 157 T HN 0.417 nan 8.240 nan 0.000 0.486 158 W N 1.580 122.871 121.300 -0.015 0.000 2.361 158 W HA 0.567 5.228 4.660 0.001 0.000 0.314 158 W C -0.044 176.470 176.519 -0.009 0.000 1.041 158 W CA -0.377 56.963 57.345 -0.008 0.000 1.241 158 W CB 0.649 30.105 29.460 -0.007 0.000 1.279 158 W HN 0.793 nan 8.180 nan 0.000 0.436 159 N N 2.727 121.516 118.700 0.149 0.000 2.610 159 N HA -0.215 4.525 4.740 0.001 0.000 0.271 159 N C 0.101 175.644 175.510 0.055 0.000 1.146 159 N CA 1.390 54.496 53.050 0.093 0.000 0.711 159 N CB -1.358 37.197 38.487 0.114 0.000 0.883 159 N HN 0.606 nan 8.380 nan 0.000 0.548 160 S N -1.583 114.128 115.700 0.018 0.000 3.462 160 S HA -0.216 4.255 4.470 0.001 0.000 0.370 160 S C 1.571 176.180 174.600 0.015 0.000 1.028 160 S CA 2.123 60.326 58.200 0.004 0.000 1.119 160 S CB -1.496 61.706 63.200 0.004 0.000 0.906 160 S HN 1.558 nan 8.310 nan 0.000 0.471 161 G N -0.395 108.424 108.800 0.032 0.000 2.347 161 G HA2 -0.411 3.549 3.960 0.001 0.000 0.247 161 G HA3 -0.411 3.549 3.960 0.001 0.000 0.247 161 G C 1.091 176.023 174.900 0.054 0.000 1.037 161 G CA 0.815 45.941 45.100 0.043 0.000 0.622 161 G HN 0.993 nan 8.290 nan 0.000 0.521 162 S N 0.013 115.741 115.700 0.047 0.000 2.390 162 S HA -0.176 4.294 4.470 0.001 0.000 0.234 162 S C 1.324 175.949 174.600 0.042 0.000 1.063 162 S CA 1.366 59.590 58.200 0.039 0.000 1.108 162 S CB -0.204 63.019 63.200 0.037 0.000 0.975 162 S HN 0.676 nan 8.310 nan 0.000 0.442 163 L N 2.260 123.525 121.223 0.071 0.000 2.456 163 L HA 0.083 4.423 4.340 0.001 0.000 0.277 163 L C 1.080 177.973 176.870 0.039 0.000 1.124 163 L CA -0.223 54.648 54.840 0.051 0.000 0.880 163 L CB 0.669 42.774 42.059 0.078 0.000 1.192 163 L HN 0.346 nan 8.230 nan 0.000 0.463 164 S N 0.299 115.997 115.700 -0.003 0.000 2.748 164 S HA 0.084 4.555 4.470 0.001 0.000 0.241 164 S C 0.733 175.294 174.600 -0.064 0.000 1.064 164 S CA 0.203 58.392 58.200 -0.019 0.000 0.892 164 S CB -0.081 63.111 63.200 -0.014 0.000 0.810 164 S HN 0.632 nan 8.310 nan 0.000 0.555 165 S N 1.422 117.080 115.700 -0.070 0.000 2.573 165 S HA 0.476 4.946 4.470 0.001 0.000 0.277 165 S C 1.144 175.654 174.600 -0.150 0.000 1.346 165 S CA -0.009 58.133 58.200 -0.096 0.000 1.034 165 S CB -0.327 62.830 63.200 -0.071 0.000 0.879 165 S HN 1.761 nan 8.310 nan 0.000 0.528 166 G N 0.400 109.086 108.800 -0.190 0.000 2.371 166 G HA2 -0.129 3.831 3.960 0.001 0.000 0.299 166 G HA3 -0.129 3.831 3.960 0.001 0.000 0.299 166 G C -0.235 174.439 174.900 -0.377 0.000 1.014 166 G CA 0.140 45.082 45.100 -0.264 0.000 1.097 166 G HN 1.163 nan 8.290 nan 0.000 0.512 167 V N 0.344 119.990 119.914 -0.446 0.000 2.588 167 V HA 0.616 4.736 4.120 0.001 0.000 0.304 167 V C -0.321 175.472 176.094 -0.502 0.000 1.042 167 V CA -1.023 61.043 62.300 -0.390 0.000 0.877 167 V CB 2.128 33.846 31.823 -0.176 0.000 0.996 167 V HN 0.493 nan 8.190 nan 0.000 0.425 168 H N 1.177 120.135 119.070 -0.188 0.000 2.860 168 H HA 0.523 5.079 4.556 0.001 0.000 0.312 168 H C -0.384 174.652 175.328 -0.487 0.000 0.995 168 H CA -0.353 55.461 56.048 -0.390 0.000 1.311 168 H CB 1.517 30.947 29.762 -0.553 0.000 1.478 168 H HN 0.566 nan 8.280 nan 0.000 0.508 169 T N 4.597 119.006 114.554 -0.243 0.000 2.743 169 T HA 0.269 4.619 4.350 0.001 0.000 0.292 169 T C -0.204 174.367 174.700 -0.215 0.000 0.972 169 T CA -0.603 61.430 62.100 -0.111 0.000 0.967 169 T CB -0.042 68.839 68.868 0.022 0.000 0.926 169 T HN 0.243 nan 8.240 nan 0.000 0.459 170 F N 4.779 124.809 119.950 0.133 0.000 2.375 170 F HA 0.360 4.888 4.527 0.001 0.000 0.333 170 F C -1.517 174.335 175.800 0.087 0.000 1.104 170 F CA -2.709 55.352 58.000 0.102 0.000 1.149 170 F CB 0.232 39.286 39.000 0.090 0.000 1.190 170 F HN 0.310 nan 8.300 nan 0.000 0.533 171 P HA 0.050 nan 4.420 nan 0.000 0.266 171 P C -0.763 176.634 177.300 0.162 0.000 1.215 171 P CA -0.106 63.088 63.100 0.157 0.000 0.763 171 P CB 0.546 32.323 31.700 0.129 0.000 0.806 172 A N 4.920 127.821 122.820 0.134 0.000 2.500 172 A HA 0.179 4.500 4.320 0.001 0.000 0.285 172 A C 0.533 178.208 177.584 0.153 0.000 1.183 172 A CA -0.130 51.987 52.037 0.133 0.000 0.851 172 A CB -0.657 18.416 19.000 0.122 0.000 1.091 172 A HN 0.428 nan 8.150 nan 0.000 0.521 173 V N 4.481 124.483 119.914 0.146 0.000 2.583 173 V HA 0.205 4.325 4.120 0.001 0.000 0.287 173 V C 0.542 176.727 176.094 0.152 0.000 1.051 173 V CA -0.320 62.068 62.300 0.146 0.000 1.010 173 V CB 1.282 33.156 31.823 0.085 0.000 0.988 173 V HN 0.805 nan 8.190 nan 0.000 0.478 174 L N 4.133 125.442 121.223 0.143 0.000 2.350 174 L HA 0.584 4.925 4.340 0.001 0.000 0.275 174 L C -0.248 176.570 176.870 -0.087 0.000 1.099 174 L CA -0.044 54.762 54.840 -0.057 0.000 0.808 174 L CB 1.340 43.245 42.059 -0.257 0.000 1.149 174 L HN 0.804 nan 8.230 nan 0.000 0.442 175 Q N 2.553 122.270 119.800 -0.138 0.000 2.305 175 Q HA 0.327 4.667 4.340 0.001 0.000 0.271 175 Q C -0.198 175.716 176.000 -0.143 0.000 1.046 175 Q CA -0.012 55.728 55.803 -0.105 0.000 0.798 175 Q CB 1.940 30.637 28.738 -0.069 0.000 1.286 175 Q HN 0.758 nan 8.270 nan 0.000 0.435 176 S N 3.278 118.904 115.700 -0.124 0.000 3.378 176 S HA -0.234 4.237 4.470 0.001 0.000 0.365 176 S C -0.475 174.007 174.600 -0.196 0.000 0.951 176 S CA 0.969 59.088 58.200 -0.134 0.000 1.274 176 S CB -1.750 61.390 63.200 -0.100 0.000 0.915 176 S HN 0.955 nan 8.310 nan 0.000 0.513 177 D N -0.712 119.534 120.400 -0.257 0.000 2.751 177 D HA -0.188 4.452 4.640 0.001 0.000 0.233 177 D C -0.177 175.864 176.300 -0.432 0.000 1.149 177 D CA 1.640 55.407 54.000 -0.390 0.000 0.682 177 D CB -1.337 39.225 40.800 -0.396 0.000 1.068 177 D HN 0.817 nan 8.370 nan 0.000 0.429 178 L N -0.011 120.993 121.223 -0.365 0.000 2.493 178 L HA 0.352 4.693 4.340 0.001 0.000 0.265 178 L C -0.490 176.186 176.870 -0.325 0.000 0.954 178 L CA -0.971 53.702 54.840 -0.279 0.000 0.844 178 L CB 1.564 43.526 42.059 -0.161 0.000 1.302 178 L HN -0.188 nan 8.230 nan 0.000 0.405 179 Y N 0.771 120.860 120.300 -0.352 0.000 2.376 179 Y HA 0.607 5.157 4.550 0.001 0.000 0.325 179 Y C 0.434 175.932 175.900 -0.671 0.000 1.199 179 Y CA -0.446 57.331 58.100 -0.538 0.000 1.206 179 Y CB 1.990 39.962 38.460 -0.813 0.000 1.229 179 Y HN 0.339 nan 8.280 nan 0.000 0.480 180 T N 3.937 118.388 114.554 -0.171 0.000 2.928 180 T HA 0.495 4.845 4.350 0.001 0.000 0.296 180 T C -1.385 173.362 174.700 0.078 0.000 1.000 180 T CA -0.624 61.445 62.100 -0.051 0.000 0.989 180 T CB 0.928 69.799 68.868 0.004 0.000 1.005 180 T HN 0.505 nan 8.240 nan 0.000 0.442 181 L N 2.986 124.329 121.223 0.201 0.000 2.354 181 L HA 0.826 5.167 4.340 0.001 0.000 0.269 181 L C -0.171 176.834 176.870 0.225 0.000 1.005 181 L CA -0.400 54.581 54.840 0.235 0.000 0.819 181 L CB 1.779 44.012 42.059 0.291 0.000 1.311 181 L HN 0.807 nan 8.230 nan 0.000 0.423 182 S N 1.490 117.367 115.700 0.296 0.000 2.726 182 S HA 0.851 5.322 4.470 0.001 0.000 0.308 182 S C -0.796 174.132 174.600 0.547 0.000 1.115 182 S CA -0.755 57.661 58.200 0.361 0.000 0.965 182 S CB 1.915 65.249 63.200 0.224 0.000 1.145 182 S HN 0.568 nan 8.310 nan 0.000 0.532 183 S N 0.686 116.721 115.700 0.558 0.000 2.535 183 S HA 0.708 5.179 4.470 0.001 0.000 0.272 183 S C -1.409 173.547 174.600 0.593 0.000 1.149 183 S CA -0.869 57.673 58.200 0.570 0.000 0.888 183 S CB 1.787 65.332 63.200 0.576 0.000 1.110 183 S HN 1.110 nan 8.310 nan 0.000 0.463 184 S N 0.655 116.597 115.700 0.404 0.000 2.672 184 S HA 0.710 5.180 4.470 0.001 0.000 0.291 184 S C -1.078 173.451 174.600 -0.118 0.000 1.145 184 S CA -0.780 57.543 58.200 0.205 0.000 1.013 184 S CB 1.503 64.901 63.200 0.331 0.000 1.017 184 S HN 0.719 nan 8.310 nan 0.000 0.487 185 V N 3.609 123.214 119.914 -0.515 0.000 2.378 185 V HA 0.578 4.698 4.120 0.001 0.000 0.288 185 V C -0.451 175.412 176.094 -0.384 0.000 1.016 185 V CA -0.188 61.689 62.300 -0.705 0.000 0.840 185 V CB 1.399 32.332 31.823 -1.484 0.000 0.994 185 V HN 1.041 nan 8.190 nan 0.000 0.431 186 T N 6.635 121.053 114.554 -0.227 0.000 2.875 186 T HA 0.417 4.767 4.350 0.001 0.000 0.307 186 T C -0.182 174.439 174.700 -0.133 0.000 1.013 186 T CA -0.181 61.844 62.100 -0.125 0.000 0.970 186 T CB 0.533 69.375 68.868 -0.044 0.000 0.986 186 T HN 0.452 nan 8.240 nan 0.000 0.536 187 V N 6.469 126.306 119.914 -0.128 0.000 2.435 187 V HA 0.327 4.447 4.120 0.001 0.000 0.290 187 V C -2.034 174.027 176.094 -0.056 0.000 1.030 187 V CA -2.384 59.859 62.300 -0.096 0.000 0.881 187 V CB 1.482 33.246 31.823 -0.098 0.000 0.983 187 V HN 0.569 nan 8.190 nan 0.000 0.445 188 P HA 0.070 nan 4.420 nan 0.000 0.269 188 P C 0.893 178.182 177.300 -0.018 0.000 1.211 188 P CA 0.251 63.336 63.100 -0.026 0.000 0.781 188 P CB 0.492 32.179 31.700 -0.022 0.000 0.877 189 S N 1.308 117.001 115.700 -0.012 0.000 2.427 189 S HA -0.246 4.224 4.470 0.001 0.000 0.231 189 S C 1.991 176.588 174.600 -0.004 0.000 1.045 189 S CA 2.370 60.566 58.200 -0.006 0.000 1.154 189 S CB -1.614 61.583 63.200 -0.004 0.000 1.093 189 S HN 0.729 nan 8.310 nan 0.000 0.422 190 S N 2.842 118.540 115.700 -0.003 0.000 2.392 190 S HA -0.090 4.381 4.470 0.001 0.000 0.232 190 S C -0.894 173.706 174.600 0.001 0.000 1.041 190 S CA 1.376 59.576 58.200 -0.001 0.000 1.026 190 S CB -2.127 61.073 63.200 -0.001 0.000 0.845 190 S HN 0.339 nan 8.310 nan 0.000 0.465 191 P HA -0.029 nan 4.420 nan 0.000 0.229 191 P C 0.541 177.845 177.300 0.006 0.000 1.150 191 P CA 1.208 64.308 63.100 -0.000 0.000 0.765 191 P CB -0.119 31.576 31.700 -0.009 0.000 0.783 192 R N -4.550 115.954 120.500 0.007 0.000 2.774 192 R HA 0.291 4.631 4.340 0.001 0.000 0.279 192 R C -2.806 173.502 176.300 0.014 0.000 1.022 192 R CA -1.293 54.816 56.100 0.015 0.000 0.855 192 R CB -0.530 29.784 30.300 0.022 0.000 1.279 192 R HN -0.389 nan 8.270 nan 0.000 0.485 193 P HA -0.062 nan 4.420 nan 0.000 0.239 193 P C 0.761 178.074 177.300 0.023 0.000 1.184 193 P CA 1.213 64.328 63.100 0.025 0.000 0.760 193 P CB 0.205 31.920 31.700 0.025 0.000 0.884 194 S N -1.665 114.046 115.700 0.018 0.000 2.359 194 S HA -0.162 4.308 4.470 0.001 0.000 0.223 194 S C 1.151 175.762 174.600 0.019 0.000 1.039 194 S CA 1.132 59.341 58.200 0.016 0.000 1.042 194 S CB -0.566 62.641 63.200 0.012 0.000 0.915 194 S HN 0.106 nan 8.310 nan 0.000 0.439 195 E N 1.189 121.401 120.200 0.021 0.000 2.504 195 E HA 0.477 4.828 4.350 0.001 0.000 0.253 195 E C -0.656 175.965 176.600 0.035 0.000 1.151 195 E CA -0.361 56.054 56.400 0.025 0.000 0.972 195 E CB 0.591 30.304 29.700 0.023 0.000 1.247 195 E HN 0.266 nan 8.360 nan 0.000 0.519 196 T N 0.567 115.146 114.554 0.040 0.000 2.756 196 T HA 0.384 4.734 4.350 0.001 0.000 0.290 196 T C -0.272 174.474 174.700 0.076 0.000 0.985 196 T CA -0.549 61.583 62.100 0.053 0.000 0.955 196 T CB 0.579 69.473 68.868 0.044 0.000 0.930 196 T HN 0.047 nan 8.240 nan 0.000 0.451 197 V N 3.852 123.829 119.914 0.105 0.000 2.257 197 V HA 0.335 4.455 4.120 0.001 0.000 0.269 197 V C 0.806 177.032 176.094 0.220 0.000 1.040 197 V CA -0.691 61.712 62.300 0.172 0.000 0.813 197 V CB 0.710 32.638 31.823 0.175 0.000 1.065 197 V HN 0.961 nan 8.190 nan 0.000 0.457 198 T N 3.097 117.749 114.554 0.163 0.000 2.824 198 T HA 0.364 4.714 4.350 0.001 0.000 0.277 198 T C -0.258 174.448 174.700 0.011 0.000 0.975 198 T CA -0.245 61.904 62.100 0.081 0.000 0.966 198 T CB 1.282 70.163 68.868 0.023 0.000 1.054 198 T HN 0.717 nan 8.240 nan 0.000 0.533 199 c N 3.544 122.020 118.600 -0.206 0.000 2.383 199 c HA 0.640 5.210 4.570 0.001 0.000 0.330 199 c C -1.042 172.825 174.090 -0.372 0.000 1.168 199 c CA -0.876 55.103 56.329 -0.584 0.000 1.374 199 c CB -1.302 40.715 42.510 -0.822 0.000 2.014 199 c HN 0.942 nan 8.230 nan 0.000 0.439 200 N N 4.078 122.578 118.700 -0.333 0.000 2.457 200 N HA 0.559 5.299 4.740 0.001 0.000 0.250 200 N C -0.723 174.654 175.510 -0.222 0.000 0.982 200 N CA -0.427 52.497 53.050 -0.210 0.000 0.941 200 N CB 1.894 40.303 38.487 -0.131 0.000 1.120 200 N HN 0.491 nan 8.380 nan 0.000 0.505 201 V N 0.953 120.751 119.914 -0.193 0.000 2.769 201 V HA 0.928 5.048 4.120 0.001 0.000 0.312 201 V C -1.131 174.880 176.094 -0.138 0.000 1.061 201 V CA -0.642 61.550 62.300 -0.181 0.000 0.931 201 V CB 1.561 33.261 31.823 -0.205 0.000 1.010 201 V HN 0.791 nan 8.190 nan 0.000 0.433 202 A N 3.725 126.469 122.820 -0.127 0.000 2.475 202 A HA 0.776 5.096 4.320 0.001 0.000 0.301 202 A C -1.623 175.925 177.584 -0.061 0.000 1.059 202 A CA -0.472 51.514 52.037 -0.086 0.000 0.710 202 A CB 1.607 20.564 19.000 -0.073 0.000 1.288 202 A HN 1.253 nan 8.150 nan 0.000 0.408 203 H N 2.771 121.737 119.070 -0.174 0.000 2.716 203 H HA 0.444 5.001 4.556 0.001 0.000 0.260 203 H C -2.476 172.777 175.328 -0.125 0.000 1.280 203 H CA -2.242 53.690 56.048 -0.193 0.000 1.506 203 H CB 1.245 30.876 29.762 -0.218 0.000 1.514 203 H HN 0.289 nan 8.280 nan 0.000 0.502 204 P HA -0.275 nan 4.420 nan 0.000 0.220 204 P C 1.319 178.430 177.300 -0.315 0.000 1.155 204 P CA 2.557 65.532 63.100 -0.207 0.000 0.880 204 P CB 0.149 31.760 31.700 -0.148 0.000 0.790 205 A N -1.602 120.883 122.820 -0.558 0.000 2.139 205 A HA -0.156 4.165 4.320 0.001 0.000 0.221 205 A C 1.779 179.151 177.584 -0.353 0.000 1.159 205 A CA 2.172 53.906 52.037 -0.504 0.000 0.662 205 A CB -0.818 17.801 19.000 -0.635 0.000 0.796 205 A HN 0.232 nan 8.150 nan 0.000 0.463 206 S N -1.615 113.880 115.700 -0.342 0.000 3.053 206 S HA 0.245 4.716 4.470 0.001 0.000 0.255 206 S C 0.393 174.932 174.600 -0.101 0.000 0.976 206 S CA 0.287 58.401 58.200 -0.142 0.000 1.159 206 S CB 0.386 63.561 63.200 -0.042 0.000 1.110 206 S HN 0.535 nan 8.310 nan 0.000 0.633 207 S N 2.300 117.922 115.700 -0.129 0.000 3.486 207 S HA -0.148 4.323 4.470 0.001 0.000 0.371 207 S C 0.192 174.758 174.600 -0.056 0.000 1.001 207 S CA 0.900 59.049 58.200 -0.085 0.000 1.164 207 S CB -1.622 61.538 63.200 -0.067 0.000 0.911 207 S HN 0.652 nan 8.310 nan 0.000 0.472 208 T N 2.140 116.668 114.554 -0.043 0.000 2.992 208 T HA 0.246 4.597 4.350 0.001 0.000 0.299 208 T C 0.131 174.811 174.700 -0.033 0.000 1.027 208 T CA -0.199 61.892 62.100 -0.014 0.000 1.001 208 T CB 0.391 69.282 68.868 0.038 0.000 1.005 208 T HN 0.364 nan 8.240 nan 0.000 0.599 209 K N 3.781 124.156 120.400 -0.041 0.000 2.334 209 K HA 0.478 4.798 4.320 0.001 0.000 0.265 209 K C -1.237 175.331 176.600 -0.054 0.000 1.039 209 K CA -0.498 55.757 56.287 -0.053 0.000 0.920 209 K CB 0.578 33.049 32.500 -0.048 0.000 1.160 209 K HN 0.285 nan 8.250 nan 0.000 0.451 210 V N 4.714 124.586 119.914 -0.070 0.000 2.540 210 V HA 0.267 4.388 4.120 0.001 0.000 0.302 210 V C -0.709 175.330 176.094 -0.092 0.000 1.035 210 V CA -0.824 61.433 62.300 -0.072 0.000 0.873 210 V CB 1.802 33.577 31.823 -0.081 0.000 0.992 210 V HN 0.848 nan 8.190 nan 0.000 0.428 211 D N 3.511 123.865 120.400 -0.077 0.000 2.441 211 D HA 0.177 4.818 4.640 0.001 0.000 0.287 211 D C -0.335 175.922 176.300 -0.071 0.000 1.198 211 D CA -0.591 53.355 54.000 -0.090 0.000 0.894 211 D CB 1.390 42.149 40.800 -0.067 0.000 1.070 211 D HN 0.383 nan 8.370 nan 0.000 0.499 212 K N 1.728 122.077 120.400 -0.085 0.000 2.349 212 K HA 0.121 4.441 4.320 0.001 0.000 0.288 212 K C -0.098 176.481 176.600 -0.034 0.000 1.058 212 K CA -0.394 55.866 56.287 -0.045 0.000 0.953 212 K CB 0.853 33.334 32.500 -0.032 0.000 0.997 212 K HN 0.071 nan 8.250 nan 0.000 0.477 213 K N 4.213 124.616 120.400 0.004 0.000 2.312 213 K HA 0.144 4.464 4.320 0.001 0.000 0.287 213 K C -0.258 176.382 176.600 0.068 0.000 1.062 213 K CA -0.680 55.629 56.287 0.036 0.000 0.934 213 K CB 0.661 33.183 32.500 0.036 0.000 1.027 213 K HN 0.399 nan 8.250 nan 0.000 0.478 214 I N 3.588 124.226 120.570 0.114 0.000 2.598 214 I HA -0.021 4.149 4.170 0.001 0.000 0.284 214 I C 0.160 176.338 176.117 0.102 0.000 1.140 214 I CA 0.422 61.806 61.300 0.140 0.000 1.420 214 I CB 0.738 38.878 38.000 0.232 0.000 1.387 214 I HN 0.348 nan 8.210 nan 0.000 0.553 215 V N 7.158 127.121 119.914 0.082 0.000 3.119 215 V HA 0.664 4.784 4.120 0.001 0.000 0.311 215 V C -0.309 175.817 176.094 0.053 0.000 1.259 215 V CA -0.396 61.940 62.300 0.061 0.000 1.067 215 V CB 2.079 33.931 31.823 0.049 0.000 1.123 215 V HN 1.025 nan 8.190 nan 0.000 0.463 216 N N 0.000 118.725 118.700 0.041 0.000 1.763 216 N HA 0.000 4.740 4.740 0.001 0.000 0.220 216 N CA 0.000 53.070 53.050 0.033 0.000 0.885 216 N CB 0.000 38.507 38.487 0.032 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667