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 2w42_1_B DATA FIRST_RESID 11 DATA SEQUENCE LTYRIGNGAS VPISNTGELI KGLRNYGPYE VPSLKYNQIA LIHNNQFSSL DATA SEQUENCE INQLKSQISS KIDEVWHIHN INISEFIYDS PHFDSIKSQV DNAIDTGVDG DATA SEQUENCE IMLVLPEYNT PLYYKLKSYL INSIPSQFMR YDIXXXXNLT FYVDNLLVQF DATA SEQUENCE VSKLGGKPWI LNVDPEKGSD IIIGTGATRI DNVNLFCFAM VFKKDGTMLW DATA SEQUENCE NEISPIVTSS EYLTYLKSTI KKVVYGFKKS NPDWDVEKLT LHVSGKRPKM DATA SEQUENCE KDGETKILKE TVEELKKQEM VSRDVKYAIL HLNETHPFWV MGXXXXXXXX DATA SEQUENCE YEGTKVKLSS KRYLLTLLQX XXXXXXXXXV TPIKPLSVEI VSDNWTSEEY DATA SEQUENCE YHNVHEILDE IYYLSKMNWR GFRSRNLPVT VNYPKLVAGI IANVNRYGGY DATA SEQUENCE PIXXXXXXSL QTNPWFL 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.775 176.870 -0.158 0.000 1.165 11 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 11 L CB 0.000 42.064 42.059 0.008 0.000 0.961 12 T N 0.601 115.047 114.554 -0.180 0.000 2.901 12 T HA 0.724 5.074 4.350 0.001 0.000 0.293 12 T C -0.977 173.637 174.700 -0.142 0.000 1.084 12 T CA -0.643 61.341 62.100 -0.194 0.000 1.008 12 T CB 1.491 70.305 68.868 -0.090 0.000 1.170 12 T HN 0.257 nan 8.240 nan 0.000 0.509 13 Y N 0.621 120.913 120.300 -0.014 0.000 2.326 13 Y HA 0.653 5.204 4.550 0.002 0.000 0.337 13 Y C 0.673 176.612 175.900 0.065 0.000 1.023 13 Y CA -1.397 56.728 58.100 0.043 0.000 1.143 13 Y CB 1.193 39.647 38.460 -0.010 0.000 1.183 13 Y HN 0.648 nan 8.280 nan 0.000 0.485 14 R N 4.655 125.307 120.500 0.254 0.000 2.234 14 R HA 0.488 4.828 4.340 0.001 0.000 0.324 14 R C -0.471 176.005 176.300 0.293 0.000 1.054 14 R CA -0.113 56.097 56.100 0.184 0.000 0.912 14 R CB -0.282 30.069 30.300 0.084 0.000 1.030 14 R HN 0.787 nan 8.270 nan 0.000 0.455 15 I N 0.539 121.277 120.570 0.280 0.000 4.216 15 I HA 0.757 4.928 4.170 0.001 0.000 0.234 15 I C 0.667 176.951 176.117 0.278 0.000 1.279 15 I CA -1.459 60.035 61.300 0.324 0.000 1.321 15 I CB 0.165 38.320 38.000 0.257 0.000 1.449 15 I HN 0.535 nan 8.210 nan 0.000 0.506 16 G N -0.222 108.675 108.800 0.162 0.000 2.572 16 G HA2 0.243 4.204 3.960 0.001 0.000 0.261 16 G HA3 0.243 4.204 3.960 0.001 0.000 0.261 16 G C -0.152 174.784 174.900 0.060 0.000 1.197 16 G CA -0.178 44.961 45.100 0.066 0.000 0.870 16 G HN 0.918 nan 8.290 nan 0.000 0.548 17 N N -1.210 117.506 118.700 0.026 0.000 2.747 17 N HA -0.186 4.554 4.740 0.001 0.000 0.249 17 N C 1.303 176.811 175.510 -0.004 0.000 1.107 17 N CA 1.635 54.707 53.050 0.037 0.000 0.707 17 N CB -1.005 37.557 38.487 0.125 0.000 1.054 17 N HN 1.708 nan 8.380 nan 0.000 0.555 18 G N -1.888 106.917 108.800 0.008 0.000 2.180 18 G HA2 -0.200 3.761 3.960 0.001 0.000 0.263 18 G HA3 -0.200 3.761 3.960 0.001 0.000 0.263 18 G C 0.305 175.154 174.900 -0.085 0.000 0.989 18 G CA 0.726 45.824 45.100 -0.002 0.000 0.692 18 G HN 1.026 nan 8.290 nan 0.000 0.526 19 A N -0.504 122.206 122.820 -0.183 0.000 2.340 19 A HA 0.805 5.125 4.320 0.001 0.000 0.268 19 A C 0.527 178.022 177.584 -0.149 0.000 1.100 19 A CA 0.698 52.508 52.037 -0.379 0.000 0.803 19 A CB 0.924 19.364 19.000 -0.934 0.000 1.043 19 A HN 1.001 nan 8.150 nan 0.000 0.488 20 S N -0.402 115.215 115.700 -0.138 0.000 2.526 20 S HA 0.647 5.118 4.470 0.001 0.000 0.293 20 S C -0.477 174.107 174.600 -0.026 0.000 1.092 20 S CA -0.414 57.767 58.200 -0.032 0.000 0.980 20 S CB 1.629 64.816 63.200 -0.022 0.000 1.048 20 S HN 1.536 nan 8.310 nan 0.000 0.483 21 V N 0.154 120.083 119.914 0.025 0.000 2.823 21 V HA 0.766 4.887 4.120 0.001 0.000 0.312 21 V C -2.866 173.209 176.094 -0.032 0.000 1.072 21 V CA -2.955 59.356 62.300 0.017 0.000 0.937 21 V CB 1.352 33.207 31.823 0.053 0.000 1.013 21 V HN 0.630 nan 8.190 nan 0.000 0.430 22 P HA 0.126 nan 4.420 nan 0.000 0.266 22 P C 0.261 177.433 177.300 -0.213 0.000 1.186 22 P CA 0.269 63.299 63.100 -0.115 0.000 0.767 22 P CB 0.374 32.033 31.700 -0.068 0.000 0.820 23 I N -1.972 118.376 120.570 -0.371 0.000 3.211 23 I HA 0.186 4.356 4.170 0.001 0.000 0.297 23 I C 0.437 176.455 176.117 -0.166 0.000 1.095 23 I CA -0.503 60.497 61.300 -0.500 0.000 1.239 23 I CB -0.166 37.461 38.000 -0.622 0.000 1.455 23 I HN 0.345 nan 8.210 nan 0.000 0.630 24 S N 1.531 117.192 115.700 -0.065 0.000 3.641 24 S HA -0.224 4.246 4.470 0.001 0.000 0.346 24 S C -0.093 174.508 174.600 0.003 0.000 1.074 24 S CA 1.086 59.287 58.200 0.002 0.000 1.026 24 S CB -1.965 61.235 63.200 -0.000 0.000 0.908 24 S HN 0.933 nan 8.310 nan 0.000 0.479 25 N N -0.182 118.518 118.700 -0.000 0.000 2.827 25 N HA 0.222 4.962 4.740 0.001 0.000 0.240 25 N C 0.567 176.051 175.510 -0.043 0.000 1.352 25 N CA 0.113 53.153 53.050 -0.016 0.000 0.760 25 N CB 0.766 39.237 38.487 -0.027 0.000 1.426 25 N HN 0.081 nan 8.380 nan 0.000 0.561 26 T N 0.215 114.738 114.554 -0.052 0.000 2.746 26 T HA -0.067 4.283 4.350 0.001 0.000 0.267 26 T C 1.797 176.345 174.700 -0.254 0.000 1.039 26 T CA 1.873 63.878 62.100 -0.159 0.000 1.142 26 T CB -0.225 68.568 68.868 -0.124 0.000 0.866 26 T HN 0.579 nan 8.240 nan 0.000 0.444 27 G N 1.587 110.291 108.800 -0.160 0.000 2.476 27 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 27 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 27 G C 1.585 176.404 174.900 -0.134 0.000 1.164 27 G CA 0.738 45.748 45.100 -0.151 0.000 0.768 27 G HN 0.384 nan 8.290 nan 0.000 0.560 28 E N -0.097 120.048 120.200 -0.091 0.000 2.112 28 E HA -0.003 4.348 4.350 0.001 0.000 0.190 28 E C 2.498 179.065 176.600 -0.054 0.000 0.979 28 E CA 0.205 56.572 56.400 -0.055 0.000 0.814 28 E CB -0.444 29.240 29.700 -0.026 0.000 0.762 28 E HN 0.350 nan 8.360 nan 0.000 0.460 29 L N 1.400 122.569 121.223 -0.089 0.000 1.989 29 L HA -0.149 4.191 4.340 0.001 0.000 0.211 29 L C 2.218 179.020 176.870 -0.114 0.000 1.071 29 L CA 1.574 56.357 54.840 -0.094 0.000 0.749 29 L CB -0.605 41.352 42.059 -0.170 0.000 0.890 29 L HN 0.054 nan 8.230 nan 0.000 0.431 30 I N -0.822 119.588 120.570 -0.266 0.000 2.361 30 I HA -0.295 3.876 4.170 0.001 0.000 0.251 30 I C 2.501 178.521 176.117 -0.162 0.000 1.133 30 I CA 1.295 62.429 61.300 -0.275 0.000 1.413 30 I CB -0.494 37.240 38.000 -0.443 0.000 1.073 30 I HN 0.358 nan 8.210 nan 0.000 0.424 31 K N 1.317 121.644 120.400 -0.122 0.000 2.062 31 K HA -0.083 4.238 4.320 0.001 0.000 0.205 31 K C 2.179 178.759 176.600 -0.033 0.000 1.051 31 K CA 1.245 57.486 56.287 -0.077 0.000 0.941 31 K CB -0.231 32.234 32.500 -0.058 0.000 0.719 31 K HN 0.322 nan 8.250 nan 0.000 0.440 32 G N 1.674 110.492 108.800 0.030 0.000 2.440 32 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 32 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 32 G C 1.496 176.478 174.900 0.137 0.000 1.154 32 G CA 0.773 45.977 45.100 0.173 0.000 0.767 32 G HN 0.184 nan 8.290 nan 0.000 0.552 33 L N -0.272 120.964 121.223 0.023 0.000 1.970 33 L HA -0.109 4.231 4.340 0.001 0.000 0.212 33 L C 3.175 180.020 176.870 -0.041 0.000 1.071 33 L CA 1.408 56.207 54.840 -0.070 0.000 0.751 33 L CB -0.482 41.424 42.059 -0.255 0.000 0.889 33 L HN 0.148 nan 8.230 nan 0.000 0.432 34 R N 0.174 120.648 120.500 -0.043 0.000 2.133 34 R HA -0.248 4.093 4.340 0.001 0.000 0.245 34 R C 2.048 178.402 176.300 0.089 0.000 1.137 34 R CA 2.414 58.533 56.100 0.032 0.000 0.947 34 R CB -0.735 29.534 30.300 -0.053 0.000 0.865 34 R HN 0.518 nan 8.270 nan 0.000 0.437 35 N N -1.258 117.370 118.700 -0.120 0.000 2.106 35 N HA -0.153 4.587 4.740 0.001 0.000 0.188 35 N C 0.923 176.145 175.510 -0.480 0.000 1.029 35 N CA 1.327 54.132 53.050 -0.408 0.000 0.848 35 N CB 0.030 37.997 38.487 -0.867 0.000 1.007 35 N HN 0.233 nan 8.380 nan 0.000 0.423 36 Y N -0.667 119.590 120.300 -0.072 0.000 2.453 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.247 36 Y C 1.136 176.835 175.900 -0.334 0.000 1.124 36 Y CA 0.072 58.091 58.100 -0.135 0.000 1.243 36 Y CB 0.580 39.010 38.460 -0.050 0.000 1.213 36 Y HN 0.001 nan 8.280 nan 0.000 0.523 37 G N 1.619 110.145 108.800 -0.457 0.000 2.860 37 G HA2 -0.193 3.767 3.960 0.001 0.000 0.553 37 G HA3 -0.193 3.767 3.960 0.001 0.000 0.553 37 G C -2.853 171.983 174.900 -0.106 0.000 1.439 37 G CA -0.852 43.921 45.100 -0.544 0.000 0.879 37 G HN 0.021 nan 8.290 nan 0.000 0.545 38 P HA 0.208 nan 4.420 nan 0.000 0.276 38 P C 0.603 177.982 177.300 0.131 0.000 1.261 38 P CA -0.268 62.913 63.100 0.135 0.000 0.800 38 P CB 0.655 32.501 31.700 0.243 0.000 1.066 39 Y N 0.350 120.699 120.300 0.081 0.000 2.151 39 Y HA -0.143 4.408 4.550 0.001 0.000 0.284 39 Y C 0.931 176.853 175.900 0.036 0.000 1.166 39 Y CA 1.751 59.897 58.100 0.077 0.000 1.163 39 Y CB 0.259 38.792 38.460 0.121 0.000 0.974 39 Y HN 0.414 nan 8.280 nan 0.000 0.511 40 E N 0.115 120.268 120.200 -0.079 0.000 2.317 40 E HA 0.316 4.666 4.350 0.001 0.000 0.270 40 E C -1.592 174.957 176.600 -0.084 0.000 0.899 40 E CA -0.501 55.812 56.400 -0.145 0.000 0.814 40 E CB 1.414 31.041 29.700 -0.122 0.000 1.296 40 E HN -0.102 nan 8.360 nan 0.000 0.404 41 V N 5.975 125.849 119.914 -0.066 0.000 2.585 41 V HA 0.151 4.271 4.120 0.001 0.000 0.296 41 V C -1.706 174.337 176.094 -0.085 0.000 1.035 41 V CA -0.865 61.408 62.300 -0.046 0.000 1.084 41 V CB 0.501 32.311 31.823 -0.022 0.000 0.953 41 V HN 0.628 nan 8.190 nan 0.000 0.483 42 P HA 0.150 nan 4.420 nan 0.000 0.272 42 P C -0.636 176.604 177.300 -0.100 0.000 1.230 42 P CA -0.291 62.728 63.100 -0.134 0.000 0.788 42 P CB 0.604 32.186 31.700 -0.196 0.000 0.949 43 S N 1.740 117.385 115.700 -0.091 0.000 2.422 43 S HA 0.513 4.983 4.470 0.001 0.000 0.308 43 S C 0.005 174.549 174.600 -0.093 0.000 1.097 43 S CA -0.887 57.267 58.200 -0.076 0.000 1.099 43 S CB 0.218 63.381 63.200 -0.062 0.000 0.976 43 S HN 0.276 nan 8.310 nan 0.000 0.471 44 L N 3.459 124.630 121.223 -0.086 0.000 2.309 44 L HA 0.454 4.795 4.340 0.001 0.000 0.282 44 L C 1.508 178.308 176.870 -0.116 0.000 1.036 44 L CA -0.714 54.071 54.840 -0.092 0.000 0.806 44 L CB 1.668 43.690 42.059 -0.062 0.000 1.220 44 L HN 0.793 nan 8.230 nan 0.000 0.429 45 K N 2.128 122.414 120.400 -0.189 0.000 2.062 45 K HA -0.125 4.195 4.320 0.001 0.000 0.205 45 K C 1.010 177.361 176.600 -0.416 0.000 1.051 45 K CA 1.730 57.795 56.287 -0.370 0.000 0.941 45 K CB 0.172 32.319 32.500 -0.588 0.000 0.719 45 K HN 0.530 nan 8.250 nan 0.000 0.440 46 Y N 0.249 120.534 120.300 -0.025 0.000 2.507 46 Y HA 0.219 4.769 4.550 0.001 0.000 0.263 46 Y C 0.198 176.096 175.900 -0.002 0.000 1.093 46 Y CA -0.175 57.919 58.100 -0.010 0.000 1.285 46 Y CB 0.326 38.782 38.460 -0.007 0.000 1.115 46 Y HN 0.095 nan 8.280 nan 0.000 0.533 47 N N 1.325 120.096 118.700 0.119 0.000 2.735 47 N HA -0.243 4.498 4.740 0.001 0.000 0.248 47 N C -0.241 175.329 175.510 0.101 0.000 1.083 47 N CA 0.884 53.984 53.050 0.082 0.000 0.703 47 N CB -1.014 37.511 38.487 0.063 0.000 1.005 47 N HN 0.416 nan 8.380 nan 0.000 0.550 48 Q N 0.379 120.255 119.800 0.128 0.000 2.331 48 Q HA 0.655 4.995 4.340 0.001 0.000 0.272 48 Q C -1.498 174.565 176.000 0.104 0.000 1.062 48 Q CA -0.601 55.266 55.803 0.106 0.000 0.806 48 Q CB 1.403 30.193 28.738 0.087 0.000 1.312 48 Q HN 0.180 nan 8.270 nan 0.000 0.431 49 I N 2.288 122.926 120.570 0.113 0.000 2.545 49 I HA 0.690 4.860 4.170 0.001 0.000 0.292 49 I C -0.613 175.587 176.117 0.138 0.000 1.040 49 I CA -0.867 60.520 61.300 0.145 0.000 1.068 49 I CB 1.484 39.610 38.000 0.211 0.000 1.251 49 I HN 0.798 nan 8.210 nan 0.000 0.424 50 A N 6.169 129.067 122.820 0.131 0.000 2.301 50 A HA 0.638 4.958 4.320 0.001 0.000 0.298 50 A C -0.743 176.918 177.584 0.128 0.000 1.185 50 A CA -0.399 51.751 52.037 0.188 0.000 0.830 50 A CB 0.699 19.745 19.000 0.077 0.000 1.112 50 A HN 0.610 nan 8.150 nan 0.000 0.508 51 L N 4.270 125.596 121.223 0.172 0.000 2.280 51 L HA 0.582 4.923 4.340 0.001 0.000 0.287 51 L C -0.834 176.170 176.870 0.223 0.000 1.023 51 L CA -0.035 54.889 54.840 0.140 0.000 0.819 51 L CB 0.580 42.708 42.059 0.115 0.000 1.212 51 L HN 0.583 nan 8.230 nan 0.000 0.420 52 I N 6.604 127.266 120.570 0.153 0.000 2.355 52 I HA 0.436 4.606 4.170 0.001 0.000 0.288 52 I C -0.431 175.794 176.117 0.180 0.000 0.999 52 I CA -0.544 60.836 61.300 0.133 0.000 1.163 52 I CB 0.675 38.705 38.000 0.049 0.000 1.316 52 I HN 0.716 nan 8.210 nan 0.000 0.454 53 H N 4.756 123.806 119.070 -0.032 0.000 2.933 53 H HA 0.369 4.926 4.556 0.001 0.000 0.310 53 H C -1.193 173.637 175.328 -0.831 0.000 1.351 53 H CA -0.880 55.010 56.048 -0.264 0.000 1.137 53 H CB 1.249 30.897 29.762 -0.189 0.000 1.853 53 H HN 0.525 nan 8.280 nan 0.000 0.539 54 N N 0.100 118.321 118.700 -0.797 0.000 2.282 54 N HA 0.041 4.781 4.740 0.001 0.000 0.240 54 N C -1.048 174.219 175.510 -0.405 0.000 1.182 54 N CA -0.481 52.091 53.050 -0.797 0.000 0.874 54 N CB -0.169 37.803 38.487 -0.859 0.000 1.126 54 N HN 0.426 nan 8.380 nan 0.000 0.516 55 N N 1.364 119.964 118.700 -0.167 0.000 2.918 55 N HA 0.011 4.751 4.740 0.001 0.000 0.270 55 N C 0.637 176.142 175.510 -0.007 0.000 1.536 55 N CA -0.105 52.855 53.050 -0.150 0.000 0.877 55 N CB 1.629 39.896 38.487 -0.367 0.000 1.190 55 N HN 0.373 nan 8.380 nan 0.000 0.492 56 Q N 0.572 120.288 119.800 -0.142 0.000 2.173 56 Q HA -0.108 4.233 4.340 0.001 0.000 0.208 56 Q C 0.074 175.778 176.000 -0.494 0.000 0.989 56 Q CA 2.034 57.629 55.803 -0.348 0.000 0.872 56 Q CB 0.036 28.438 28.738 -0.561 0.000 0.909 56 Q HN 0.472 nan 8.270 nan 0.000 0.420 57 F N -0.334 119.625 119.950 0.015 0.000 2.688 57 F HA 0.296 4.823 4.527 0.001 0.000 0.310 57 F C 0.535 176.339 175.800 0.006 0.000 1.098 57 F CA -0.492 57.512 58.000 0.008 0.000 1.228 57 F CB 0.792 39.790 39.000 -0.004 0.000 1.042 57 F HN -0.092 nan 8.300 nan 0.000 0.557 58 S N 0.147 115.919 115.700 0.120 0.000 2.573 58 S HA -0.122 4.348 4.470 0.001 0.000 0.297 58 S C 1.605 176.252 174.600 0.078 0.000 1.280 58 S CA 0.531 58.791 58.200 0.100 0.000 1.061 58 S CB 0.965 64.226 63.200 0.103 0.000 0.812 58 S HN 0.328 nan 8.310 nan 0.000 0.500 59 S N 3.846 119.590 115.700 0.073 0.000 2.377 59 S HA -0.014 4.456 4.470 0.001 0.000 0.223 59 S C 1.878 176.490 174.600 0.021 0.000 1.030 59 S CA 1.093 59.319 58.200 0.044 0.000 0.970 59 S CB -0.620 62.601 63.200 0.035 0.000 0.830 59 S HN 0.748 nan 8.310 nan 0.000 0.473 60 L N 1.282 122.516 121.223 0.019 0.000 2.021 60 L HA -0.174 4.166 4.340 0.001 0.000 0.215 60 L C 2.285 179.142 176.870 -0.020 0.000 1.074 60 L CA 1.285 56.111 54.840 -0.024 0.000 0.760 60 L CB -0.438 41.575 42.059 -0.077 0.000 0.889 60 L HN 0.379 nan 8.230 nan 0.000 0.433 61 I N -0.389 120.177 120.570 -0.006 0.000 2.315 61 I HA -0.254 3.916 4.170 0.001 0.000 0.248 61 I C 2.100 178.172 176.117 -0.074 0.000 1.117 61 I CA 1.402 62.640 61.300 -0.103 0.000 1.404 61 I CB -1.474 36.333 38.000 -0.321 0.000 1.071 61 I HN 0.332 nan 8.210 nan 0.000 0.419 62 N N 0.642 119.323 118.700 -0.031 0.000 2.188 62 N HA -0.155 4.585 4.740 0.001 0.000 0.184 62 N C 1.830 177.340 175.510 0.001 0.000 1.018 62 N CA 0.941 53.987 53.050 -0.007 0.000 0.858 62 N CB -0.160 38.337 38.487 0.018 0.000 0.989 62 N HN 0.426 nan 8.380 nan 0.000 0.426 63 Q N -0.076 119.723 119.800 -0.001 0.000 2.020 63 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 63 Q C 1.946 177.952 176.000 0.012 0.000 0.982 63 Q CA 0.996 56.802 55.803 0.005 0.000 0.838 63 Q CB -0.290 28.445 28.738 -0.005 0.000 0.899 63 Q HN 0.271 nan 8.270 nan 0.000 0.423 64 L N 1.471 122.693 121.223 -0.002 0.000 1.990 64 L HA -0.259 4.082 4.340 0.001 0.000 0.213 64 L C 2.243 179.129 176.870 0.028 0.000 1.072 64 L CA 2.036 56.885 54.840 0.016 0.000 0.755 64 L CB -0.444 41.611 42.059 -0.007 0.000 0.889 64 L HN 0.050 nan 8.230 nan 0.000 0.432 65 K N -1.239 119.165 120.400 0.006 0.000 2.097 65 K HA -0.184 4.136 4.320 0.001 0.000 0.206 65 K C 2.362 178.982 176.600 0.033 0.000 1.049 65 K CA 1.408 57.704 56.287 0.015 0.000 0.933 65 K CB -0.271 32.228 32.500 -0.002 0.000 0.717 65 K HN 0.498 nan 8.250 nan 0.000 0.442 66 S N 0.366 116.084 115.700 0.029 0.000 2.368 66 S HA -0.183 4.288 4.470 0.001 0.000 0.225 66 S C 1.964 176.593 174.600 0.049 0.000 1.030 66 S CA 1.257 59.478 58.200 0.036 0.000 0.999 66 S CB -0.142 63.075 63.200 0.028 0.000 0.844 66 S HN 0.385 nan 8.310 nan 0.000 0.459 67 Q N 0.004 119.838 119.800 0.057 0.000 2.046 67 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 67 Q C 2.277 178.335 176.000 0.097 0.000 0.975 67 Q CA 1.649 57.499 55.803 0.077 0.000 0.836 67 Q CB -0.288 28.503 28.738 0.089 0.000 0.896 67 Q HN 0.621 nan 8.270 nan 0.000 0.428 68 I N 0.290 120.916 120.570 0.093 0.000 2.163 68 I HA -0.317 3.854 4.170 0.001 0.000 0.243 68 I C 2.420 178.602 176.117 0.109 0.000 1.085 68 I CA 0.980 62.342 61.300 0.103 0.000 1.347 68 I CB -0.261 37.783 38.000 0.072 0.000 1.044 68 I HN 0.078 nan 8.210 nan 0.000 0.408 69 S N 0.263 116.014 115.700 0.085 0.000 2.359 69 S HA -0.197 4.274 4.470 0.001 0.000 0.224 69 S C 2.210 176.861 174.600 0.085 0.000 1.035 69 S CA 1.967 60.215 58.200 0.081 0.000 1.018 69 S CB -0.232 63.005 63.200 0.060 0.000 0.876 69 S HN 0.419 nan 8.310 nan 0.000 0.448 70 S N 1.209 116.955 115.700 0.077 0.000 2.368 70 S HA -0.021 4.449 4.470 0.001 0.000 0.224 70 S C 1.852 176.501 174.600 0.083 0.000 1.029 70 S CA 1.033 59.272 58.200 0.065 0.000 0.988 70 S CB -0.182 63.048 63.200 0.050 0.000 0.838 70 S HN 0.428 nan 8.310 nan 0.000 0.462 71 K N 0.987 121.459 120.400 0.120 0.000 2.062 71 K HA 0.152 4.473 4.320 0.001 0.000 0.205 71 K C 1.987 178.750 176.600 0.271 0.000 1.051 71 K CA 0.795 57.185 56.287 0.172 0.000 0.941 71 K CB -0.266 32.368 32.500 0.223 0.000 0.719 71 K HN 0.213 nan 8.250 nan 0.000 0.440 72 I N 1.255 121.987 120.570 0.270 0.000 2.335 72 I HA -0.326 3.844 4.170 0.001 0.000 0.251 72 I C 1.889 178.117 176.117 0.186 0.000 1.129 72 I CA 1.539 63.013 61.300 0.291 0.000 1.402 72 I CB 0.027 38.131 38.000 0.173 0.000 1.069 72 I HN 0.215 nan 8.210 nan 0.000 0.424 73 D N -0.092 120.371 120.400 0.106 0.000 2.120 73 D HA -0.170 4.470 4.640 0.001 0.000 0.202 73 D C 2.076 178.352 176.300 -0.041 0.000 0.972 73 D CA 1.353 55.381 54.000 0.047 0.000 0.837 73 D CB 0.157 41.019 40.800 0.103 0.000 0.989 73 D HN 0.325 nan 8.370 nan 0.000 0.469 74 E N -0.727 119.456 120.200 -0.029 0.000 2.075 74 E HA -0.013 4.337 4.350 0.001 0.000 0.190 74 E C 2.227 178.748 176.600 -0.132 0.000 0.969 74 E CA 0.458 56.789 56.400 -0.115 0.000 0.815 74 E CB 0.414 30.082 29.700 -0.054 0.000 0.776 74 E HN 0.110 nan 8.360 nan 0.000 0.457 75 V N -0.205 119.656 119.914 -0.089 0.000 2.346 75 V HA -0.153 3.968 4.120 0.001 0.000 0.244 75 V C 1.406 177.326 176.094 -0.290 0.000 1.037 75 V CA 1.409 63.554 62.300 -0.259 0.000 1.029 75 V CB -0.411 31.135 31.823 -0.462 0.000 0.663 75 V HN 0.378 nan 8.190 nan 0.000 0.454 76 W N -1.401 119.980 121.300 0.135 0.000 3.197 76 W HA 0.288 4.949 4.660 0.001 0.000 0.274 76 W C 1.069 177.636 176.519 0.080 0.000 1.297 76 W CA 0.094 57.490 57.345 0.086 0.000 1.662 76 W CB -0.258 29.204 29.460 0.002 0.000 1.106 76 W HN 0.368 nan 8.180 nan 0.000 0.663 77 H N -0.550 118.487 119.070 -0.055 0.000 2.820 77 H HA -0.184 4.372 4.556 0.001 0.000 0.295 77 H C -0.170 174.812 175.328 -0.576 0.000 1.187 77 H CA 0.871 56.719 56.048 -0.333 0.000 1.144 77 H CB -1.984 27.709 29.762 -0.115 0.000 1.354 77 H HN 0.181 nan 8.280 nan 0.000 0.395 78 I N 2.736 123.133 120.570 -0.289 0.000 2.310 78 I HA 0.116 4.286 4.170 0.001 0.000 0.287 78 I C 0.651 176.648 176.117 -0.201 0.000 1.073 78 I CA -0.175 61.004 61.300 -0.202 0.000 1.216 78 I CB 0.465 38.441 38.000 -0.041 0.000 1.415 78 I HN 0.121 nan 8.210 nan 0.000 0.480 79 H N 5.185 124.281 119.070 0.045 0.000 2.481 79 H HA 0.304 4.860 4.556 0.001 0.000 0.339 79 H C 0.343 175.686 175.328 0.025 0.000 1.131 79 H CA -0.739 55.323 56.048 0.024 0.000 1.301 79 H CB 0.927 30.696 29.762 0.012 0.000 1.476 79 H HN 0.533 nan 8.280 nan 0.000 0.529 80 N N -0.011 118.780 118.700 0.153 0.000 2.776 80 N HA -0.161 4.580 4.740 0.001 0.000 0.249 80 N C -0.708 174.845 175.510 0.072 0.000 1.111 80 N CA -0.021 53.085 53.050 0.092 0.000 0.711 80 N CB -0.753 37.782 38.487 0.080 0.000 1.065 80 N HN 0.349 nan 8.380 nan 0.000 0.556 81 I N 0.978 121.590 120.570 0.071 0.000 2.519 81 I HA 0.153 4.323 4.170 0.001 0.000 0.287 81 I C 0.625 176.781 176.117 0.064 0.000 1.047 81 I CA -0.031 61.308 61.300 0.065 0.000 1.381 81 I CB 0.604 38.642 38.000 0.064 0.000 1.417 81 I HN 0.152 nan 8.210 nan 0.000 0.540 82 N N 6.881 125.619 118.700 0.064 0.000 2.400 82 N HA 0.463 5.203 4.740 0.001 0.000 0.288 82 N C -0.595 174.954 175.510 0.064 0.000 1.024 82 N CA -0.447 52.636 53.050 0.056 0.000 0.894 82 N CB 2.458 40.974 38.487 0.047 0.000 1.173 82 N HN 0.385 nan 8.380 nan 0.000 0.487 83 I N 1.712 122.316 120.570 0.056 0.000 2.328 83 I HA 0.124 4.295 4.170 0.001 0.000 0.287 83 I C 0.358 176.498 176.117 0.038 0.000 1.012 83 I CA -0.534 60.803 61.300 0.063 0.000 1.195 83 I CB 0.976 39.012 38.000 0.060 0.000 1.350 83 I HN 0.385 nan 8.210 nan 0.000 0.464 84 S N 4.744 120.477 115.700 0.054 0.000 2.489 84 S HA 0.516 4.986 4.470 0.001 0.000 0.291 84 S C -0.434 174.137 174.600 -0.048 0.000 1.151 84 S CA -0.960 57.221 58.200 -0.031 0.000 1.082 84 S CB 1.714 64.904 63.200 -0.017 0.000 1.019 84 S HN 0.520 nan 8.310 nan 0.000 0.492 85 E N 1.007 121.070 120.200 -0.228 0.000 2.242 85 E HA 0.523 4.873 4.350 0.001 0.000 0.275 85 E C -1.427 174.837 176.600 -0.561 0.000 1.002 85 E CA -0.487 55.800 56.400 -0.189 0.000 0.841 85 E CB 1.070 30.722 29.700 -0.081 0.000 1.109 85 E HN 0.629 nan 8.360 nan 0.000 0.394 86 F N 1.851 121.695 119.950 -0.177 0.000 2.562 86 F HA 0.340 4.867 4.527 0.001 0.000 0.319 86 F C -0.476 175.127 175.800 -0.329 0.000 1.154 86 F CA -0.992 56.891 58.000 -0.194 0.000 0.931 86 F CB 1.202 40.133 39.000 -0.114 0.000 1.198 86 F HN 0.173 nan 8.300 nan 0.000 0.444 87 I N 4.292 124.738 120.570 -0.206 0.000 2.339 87 I HA 0.226 4.396 4.170 0.001 0.000 0.290 87 I C -0.413 175.602 176.117 -0.169 0.000 0.994 87 I CA -1.051 60.024 61.300 -0.375 0.000 1.191 87 I CB 0.642 38.400 38.000 -0.403 0.000 1.343 87 I HN 0.521 nan 8.210 nan 0.000 0.458 88 Y N 3.053 123.252 120.300 -0.168 0.000 2.376 88 Y HA 0.493 5.043 4.550 0.001 0.000 0.325 88 Y C 0.728 176.571 175.900 -0.096 0.000 1.199 88 Y CA -1.213 56.821 58.100 -0.111 0.000 1.206 88 Y CB 0.526 38.924 38.460 -0.103 0.000 1.229 88 Y HN 0.620 nan 8.280 nan 0.000 0.480 89 D N -0.459 120.012 120.400 0.119 0.000 2.333 89 D HA 0.120 4.760 4.640 0.001 0.000 0.208 89 D C 0.073 176.439 176.300 0.111 0.000 0.984 89 D CA 0.459 54.489 54.000 0.051 0.000 0.873 89 D CB 0.348 41.172 40.800 0.039 0.000 0.935 89 D HN 0.396 nan 8.370 nan 0.000 0.521 90 S N -0.451 115.394 115.700 0.242 0.000 2.562 90 S HA 0.441 4.911 4.470 0.001 0.000 0.274 90 S C -2.985 171.732 174.600 0.195 0.000 1.160 90 S CA -1.224 57.114 58.200 0.230 0.000 0.933 90 S CB 1.665 65.030 63.200 0.274 0.000 1.100 90 S HN -0.202 nan 8.310 nan 0.000 0.468 91 P HA 0.390 nan 4.420 nan 0.000 0.225 91 P C -1.150 175.805 177.300 -0.575 0.000 1.813 91 P CA 0.129 63.110 63.100 -0.198 0.000 1.013 91 P CB -0.657 30.981 31.700 -0.104 0.000 1.961 92 H N -1.205 117.842 119.070 -0.037 0.000 2.980 92 H HA 0.258 4.814 4.556 0.001 0.000 0.367 92 H C 0.476 175.789 175.328 -0.024 0.000 1.206 92 H CA -0.745 55.310 56.048 0.011 0.000 1.126 92 H CB 0.994 30.780 29.762 0.040 0.000 1.838 92 H HN -0.060 nan 8.280 nan 0.000 0.552 93 F N 1.469 121.458 119.950 0.065 0.000 2.043 93 F HA -0.295 4.232 4.527 0.001 0.000 0.297 93 F C 1.586 177.355 175.800 -0.052 0.000 1.118 93 F CA 2.208 60.201 58.000 -0.011 0.000 1.202 93 F CB -0.010 38.995 39.000 0.008 0.000 0.965 93 F HN 0.607 nan 8.300 nan 0.000 0.482 94 D N -0.651 119.741 120.400 -0.014 0.000 2.144 94 D HA -0.178 4.463 4.640 0.001 0.000 0.199 94 D C 2.498 178.686 176.300 -0.185 0.000 0.984 94 D CA 1.522 55.442 54.000 -0.133 0.000 0.834 94 D CB -0.696 40.116 40.800 0.021 0.000 0.955 94 D HN 0.354 nan 8.370 nan 0.000 0.465 95 S N -0.070 115.567 115.700 -0.104 0.000 2.345 95 S HA -0.083 4.387 4.470 0.001 0.000 0.220 95 S C 2.167 176.652 174.600 -0.192 0.000 1.031 95 S CA 0.543 58.695 58.200 -0.079 0.000 0.996 95 S CB -0.241 62.979 63.200 0.033 0.000 0.882 95 S HN 0.143 nan 8.310 nan 0.000 0.445 96 I N 1.620 121.960 120.570 -0.384 0.000 2.179 96 I HA -0.187 3.984 4.170 0.001 0.000 0.242 96 I C 2.653 178.524 176.117 -0.410 0.000 1.088 96 I CA 1.573 62.536 61.300 -0.561 0.000 1.357 96 I CB -0.387 37.179 38.000 -0.723 0.000 1.051 96 I HN 0.340 nan 8.210 nan 0.000 0.409 97 K N 0.816 120.895 120.400 -0.535 0.000 2.113 97 K HA -0.210 4.110 4.320 0.001 0.000 0.208 97 K C 2.216 178.631 176.600 -0.309 0.000 1.047 97 K CA 1.861 57.824 56.287 -0.541 0.000 0.928 97 K CB -0.030 31.884 32.500 -0.976 0.000 0.716 97 K HN 0.199 nan 8.250 nan 0.000 0.446 98 S N 0.764 116.318 115.700 -0.243 0.000 2.368 98 S HA -0.124 4.347 4.470 0.001 0.000 0.225 98 S C 1.808 176.336 174.600 -0.120 0.000 1.030 98 S CA 1.101 59.216 58.200 -0.142 0.000 0.999 98 S CB -0.108 63.037 63.200 -0.091 0.000 0.844 98 S HN 0.379 nan 8.310 nan 0.000 0.459 99 Q N 0.601 120.330 119.800 -0.118 0.000 2.123 99 Q HA 0.065 4.406 4.340 0.001 0.000 0.199 99 Q C 2.458 178.296 176.000 -0.271 0.000 0.966 99 Q CA 0.730 56.466 55.803 -0.111 0.000 0.845 99 Q CB -0.981 27.766 28.738 0.015 0.000 0.907 99 Q HN 0.412 nan 8.270 nan 0.000 0.439 100 V N 2.332 122.106 119.914 -0.233 0.000 2.252 100 V HA -0.282 3.838 4.120 0.001 0.000 0.249 100 V C 1.759 177.721 176.094 -0.219 0.000 1.056 100 V CA 2.265 64.430 62.300 -0.227 0.000 1.022 100 V CB -0.600 31.156 31.823 -0.111 0.000 0.641 100 V HN 0.269 nan 8.190 nan 0.000 0.445 101 D N -0.115 120.201 120.400 -0.140 0.000 2.117 101 D HA -0.136 4.505 4.640 0.001 0.000 0.197 101 D C 2.066 178.265 176.300 -0.168 0.000 0.987 101 D CA 1.115 55.050 54.000 -0.109 0.000 0.829 101 D CB -0.518 40.250 40.800 -0.055 0.000 0.961 101 D HN 0.388 nan 8.370 nan 0.000 0.460 102 N N 0.916 119.496 118.700 -0.200 0.000 2.061 102 N HA -0.151 4.589 4.740 0.001 0.000 0.193 102 N C 1.765 177.036 175.510 -0.398 0.000 1.030 102 N CA 1.492 54.425 53.050 -0.195 0.000 0.856 102 N CB -0.498 37.947 38.487 -0.070 0.000 1.023 102 N HN 0.157 nan 8.380 nan 0.000 0.424 103 A N 1.352 123.644 122.820 -0.880 0.000 1.858 103 A HA -0.086 4.234 4.320 0.001 0.000 0.216 103 A C 2.387 179.716 177.584 -0.426 0.000 1.190 103 A CA 1.070 52.497 52.037 -1.018 0.000 0.617 103 A CB -0.799 17.546 19.000 -1.091 0.000 0.827 103 A HN 0.242 nan 8.150 nan 0.000 0.443 104 I N -0.410 119.967 120.570 -0.321 0.000 2.264 104 I HA -0.274 3.896 4.170 0.001 0.000 0.248 104 I C 2.221 178.225 176.117 -0.188 0.000 1.111 104 I CA 2.057 63.225 61.300 -0.220 0.000 1.382 104 I CB -0.406 37.488 38.000 -0.177 0.000 1.060 104 I HN 0.415 nan 8.210 nan 0.000 0.418 105 D N 0.274 120.577 120.400 -0.160 0.000 2.219 105 D HA -0.178 4.462 4.640 0.001 0.000 0.205 105 D C 2.129 178.364 176.300 -0.109 0.000 0.970 105 D CA 1.656 55.592 54.000 -0.108 0.000 0.851 105 D CB 0.146 40.905 40.800 -0.068 0.000 0.943 105 D HN 0.359 nan 8.370 nan 0.000 0.488 106 T N -3.065 111.420 114.554 -0.114 0.000 2.995 106 T HA 0.140 4.490 4.350 0.001 0.000 0.269 106 T C 1.267 175.814 174.700 -0.254 0.000 1.091 106 T CA 0.609 62.653 62.100 -0.093 0.000 1.128 106 T CB -0.166 68.729 68.868 0.045 0.000 0.891 106 T HN 0.287 nan 8.240 nan 0.000 0.492 107 G N 0.618 109.157 108.800 -0.435 0.000 2.780 107 G HA2 0.174 4.134 3.960 0.001 0.000 0.364 107 G HA3 0.174 4.134 3.960 0.001 0.000 0.364 107 G C -0.482 173.787 174.900 -1.051 0.000 1.045 107 G CA -0.460 43.988 45.100 -1.087 0.000 1.202 107 G HN 1.481 nan 8.290 nan 0.000 0.534 108 V N -1.108 118.449 119.914 -0.595 0.000 2.914 108 V HA 0.821 4.941 4.120 0.001 0.000 0.314 108 V C 0.601 176.746 176.094 0.086 0.000 1.084 108 V CA -0.414 61.782 62.300 -0.173 0.000 0.963 108 V CB 2.256 34.025 31.823 -0.091 0.000 1.025 108 V HN 0.253 nan 8.190 nan 0.000 0.432 109 D N 2.079 122.572 120.400 0.156 0.000 2.249 109 D HA 0.294 4.934 4.640 0.001 0.000 0.205 109 D C 0.779 177.084 176.300 0.009 0.000 0.962 109 D CA 1.786 55.846 54.000 0.100 0.000 0.860 109 D CB 0.963 41.791 40.800 0.046 0.000 0.955 109 D HN 1.004 nan 8.370 nan 0.000 0.505 110 G N -0.106 108.728 108.800 0.056 0.000 2.673 110 G HA2 0.536 4.496 3.960 0.001 0.000 0.292 110 G HA3 0.536 4.496 3.960 0.001 0.000 0.292 110 G C -1.532 173.480 174.900 0.186 0.000 1.450 110 G CA -0.694 44.487 45.100 0.134 0.000 0.837 110 G HN -0.028 nan 8.290 nan 0.000 0.505 111 I N 1.010 121.664 120.570 0.141 0.000 2.378 111 I HA 0.383 4.554 4.170 0.001 0.000 0.291 111 I C -0.063 175.987 176.117 -0.113 0.000 0.992 111 I CA -0.587 60.711 61.300 -0.004 0.000 1.154 111 I CB 2.006 39.941 38.000 -0.109 0.000 1.315 111 I HN 0.207 nan 8.210 nan 0.000 0.448 112 M N 7.430 126.907 119.600 -0.204 0.000 2.088 112 M HA 0.430 4.911 4.480 0.001 0.000 0.346 112 M C -0.863 175.292 176.300 -0.243 0.000 1.111 112 M CA -0.336 54.760 55.300 -0.339 0.000 1.017 112 M CB 1.736 34.101 32.600 -0.392 0.000 1.568 112 M HN 0.415 nan 8.290 nan 0.000 0.445 113 L N 4.551 125.552 121.223 -0.369 0.000 2.298 113 L HA 0.523 4.864 4.340 0.001 0.000 0.284 113 L C -0.974 175.783 176.870 -0.188 0.000 1.013 113 L CA -0.798 53.813 54.840 -0.382 0.000 0.824 113 L CB 1.259 42.790 42.059 -0.880 0.000 1.221 113 L HN 0.441 nan 8.230 nan 0.000 0.418 114 V N 6.482 126.408 119.914 0.020 0.000 2.368 114 V HA 0.261 4.381 4.120 0.001 0.000 0.266 114 V C 0.393 176.606 176.094 0.197 0.000 1.045 114 V CA -0.340 62.034 62.300 0.124 0.000 0.899 114 V CB 0.999 32.920 31.823 0.162 0.000 1.006 114 V HN 0.588 nan 8.190 nan 0.000 0.470 115 L N 7.235 128.575 121.223 0.195 0.000 2.375 115 L HA 0.348 4.689 4.340 0.001 0.000 0.271 115 L C -1.350 175.655 176.870 0.225 0.000 1.107 115 L CA -1.632 53.341 54.840 0.222 0.000 0.806 115 L CB 1.200 43.387 42.059 0.214 0.000 1.146 115 L HN 0.367 nan 8.230 nan 0.000 0.447 116 P HA -0.100 nan 4.420 nan 0.000 0.221 116 P C -0.542 176.893 177.300 0.224 0.000 1.150 116 P CA 0.975 64.192 63.100 0.194 0.000 0.800 116 P CB 0.251 32.023 31.700 0.120 0.000 0.787 117 E N -3.433 116.887 120.200 0.199 0.000 2.429 117 E HA 0.137 4.487 4.350 0.001 0.000 0.280 117 E C -1.158 175.581 176.600 0.232 0.000 1.068 117 E CA -0.999 55.549 56.400 0.246 0.000 0.837 117 E CB -0.101 29.727 29.700 0.213 0.000 1.357 117 E HN -0.125 nan 8.360 nan 0.000 0.455 118 Y N 1.434 121.763 120.300 0.048 0.000 2.839 118 Y HA -0.031 4.519 4.550 0.001 0.000 0.381 118 Y C 0.380 176.291 175.900 0.017 0.000 1.362 118 Y CA 0.422 58.531 58.100 0.015 0.000 1.750 118 Y CB -0.028 38.435 38.460 0.006 0.000 1.227 118 Y HN 0.376 nan 8.280 nan 0.000 0.504 119 N N 2.428 121.196 118.700 0.114 0.000 2.609 119 N HA 0.118 4.859 4.740 0.001 0.000 0.268 119 N C 0.300 175.833 175.510 0.038 0.000 1.106 119 N CA -0.170 52.932 53.050 0.087 0.000 0.823 119 N CB 1.084 39.627 38.487 0.094 0.000 1.263 119 N HN 0.467 nan 8.380 nan 0.000 0.533 120 T N 2.273 116.816 114.554 -0.018 0.000 2.674 120 T HA -0.042 4.309 4.350 0.001 0.000 0.265 120 T C -1.109 173.468 174.700 -0.206 0.000 1.039 120 T CA 1.567 63.605 62.100 -0.103 0.000 1.150 120 T CB -0.559 68.210 68.868 -0.164 0.000 0.864 120 T HN 0.443 nan 8.240 nan 0.000 0.427 121 P HA 0.003 nan 4.420 nan 0.000 0.217 121 P C 1.616 178.935 177.300 0.030 0.000 1.150 121 P CA 0.519 63.494 63.100 -0.207 0.000 0.832 121 P CB -0.141 31.535 31.700 -0.040 0.000 0.787 122 L N -1.443 119.821 121.223 0.070 0.000 2.056 122 L HA -0.132 4.209 4.340 0.001 0.000 0.207 122 L C 2.445 179.407 176.870 0.152 0.000 1.078 122 L CA 1.651 56.575 54.840 0.140 0.000 0.749 122 L CB -1.593 40.545 42.059 0.131 0.000 0.901 122 L HN -0.101 nan 8.230 nan 0.000 0.433 123 Y N -0.790 119.486 120.300 -0.041 0.000 2.081 123 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 123 Y C 2.283 178.008 175.900 -0.293 0.000 1.163 123 Y CA 2.297 60.269 58.100 -0.213 0.000 1.135 123 Y CB -0.728 37.492 38.460 -0.401 0.000 0.970 123 Y HN 0.285 nan 8.280 nan 0.000 0.498 124 Y N 0.509 120.763 120.300 -0.075 0.000 2.293 124 Y HA -0.170 4.380 4.550 0.001 0.000 0.291 124 Y C 2.418 178.293 175.900 -0.041 0.000 1.137 124 Y CA 1.592 59.630 58.100 -0.102 0.000 1.202 124 Y CB -0.159 38.365 38.460 0.106 0.000 0.990 124 Y HN 0.080 nan 8.280 nan 0.000 0.537 125 K N 0.070 120.566 120.400 0.161 0.000 2.001 125 K HA -0.159 4.162 4.320 0.001 0.000 0.208 125 K C 1.942 178.761 176.600 0.365 0.000 1.048 125 K CA 1.477 57.870 56.287 0.176 0.000 0.932 125 K CB -0.423 32.072 32.500 -0.008 0.000 0.715 125 K HN 0.288 nan 8.250 nan 0.000 0.437 126 L N 1.039 122.464 121.223 0.336 0.000 2.056 126 L HA -0.177 4.163 4.340 0.001 0.000 0.207 126 L C 2.548 179.565 176.870 0.246 0.000 1.078 126 L CA 1.065 56.131 54.840 0.376 0.000 0.749 126 L CB -0.323 41.962 42.059 0.376 0.000 0.901 126 L HN 0.088 nan 8.230 nan 0.000 0.433 127 K N 0.595 120.880 120.400 -0.190 0.000 2.097 127 K HA -0.164 4.157 4.320 0.001 0.000 0.206 127 K C 2.264 178.804 176.600 -0.101 0.000 1.049 127 K CA 1.883 57.927 56.287 -0.404 0.000 0.933 127 K CB -0.367 31.413 32.500 -1.200 0.000 0.717 127 K HN 0.333 nan 8.250 nan 0.000 0.442 128 S N -0.735 114.968 115.700 0.004 0.000 2.368 128 S HA -0.205 4.266 4.470 0.001 0.000 0.225 128 S C 2.142 176.763 174.600 0.035 0.000 1.030 128 S CA 0.999 59.247 58.200 0.080 0.000 0.999 128 S CB -0.953 62.370 63.200 0.205 0.000 0.844 128 S HN 0.430 nan 8.310 nan 0.000 0.459 129 Y N 2.381 122.620 120.300 -0.101 0.000 2.128 129 Y HA -0.007 4.544 4.550 0.001 0.000 0.284 129 Y C 2.111 177.849 175.900 -0.270 0.000 1.154 129 Y CA 1.436 59.257 58.100 -0.465 0.000 1.149 129 Y CB -0.623 37.589 38.460 -0.414 0.000 0.976 129 Y HN 0.239 nan 8.280 nan 0.000 0.505 130 L N -0.554 120.581 121.223 -0.147 0.000 2.046 130 L HA -0.259 4.082 4.340 0.001 0.000 0.208 130 L C 2.475 179.229 176.870 -0.194 0.000 1.077 130 L CA 1.506 56.238 54.840 -0.180 0.000 0.747 130 L CB -0.581 41.508 42.059 0.050 0.000 0.896 130 L HN 0.266 nan 8.230 nan 0.000 0.432 131 I N -0.019 120.462 120.570 -0.149 0.000 2.208 131 I HA -0.321 3.849 4.170 0.001 0.000 0.245 131 I C 1.981 177.924 176.117 -0.289 0.000 1.097 131 I CA 1.160 62.347 61.300 -0.188 0.000 1.363 131 I CB -0.381 37.493 38.000 -0.210 0.000 1.051 131 I HN 0.362 nan 8.210 nan 0.000 0.413 132 N N 0.097 118.611 118.700 -0.310 0.000 2.573 132 N HA -0.069 4.671 4.740 0.001 0.000 0.187 132 N C 1.547 176.858 175.510 -0.332 0.000 1.107 132 N CA 0.934 53.795 53.050 -0.314 0.000 0.918 132 N CB 0.218 38.534 38.487 -0.285 0.000 0.966 132 N HN 0.320 nan 8.380 nan 0.000 0.448 133 S N -0.440 115.043 115.700 -0.362 0.000 2.979 133 S HA 0.364 4.834 4.470 0.001 0.000 0.243 133 S C 0.526 174.992 174.600 -0.223 0.000 1.036 133 S CA -0.228 57.763 58.200 -0.349 0.000 0.846 133 S CB 1.547 64.421 63.200 -0.543 0.000 0.806 133 S HN 0.145 nan 8.310 nan 0.000 0.568 134 I N 1.540 121.998 120.570 -0.186 0.000 2.771 134 I HA 0.322 4.492 4.170 0.001 0.000 0.291 134 I C -3.114 172.962 176.117 -0.068 0.000 1.527 134 I CA -2.377 58.852 61.300 -0.117 0.000 1.024 134 I CB 2.211 40.143 38.000 -0.113 0.000 1.388 134 I HN -0.028 nan 8.210 nan 0.000 0.447 135 P HA 0.078 nan 4.420 nan 0.000 0.263 135 P C -1.375 176.007 177.300 0.138 0.000 1.175 135 P CA 0.226 63.327 63.100 0.002 0.000 0.761 135 P CB 0.410 32.047 31.700 -0.106 0.000 0.794 136 S N 1.568 117.391 115.700 0.204 0.000 2.549 136 S HA 0.673 5.143 4.470 0.001 0.000 0.280 136 S C -1.198 173.559 174.600 0.262 0.000 1.109 136 S CA -0.792 57.549 58.200 0.235 0.000 0.905 136 S CB 2.054 65.378 63.200 0.206 0.000 1.081 136 S HN 0.270 nan 8.310 nan 0.000 0.477 137 Q N 1.328 121.150 119.800 0.036 0.000 2.290 137 Q HA 0.599 4.939 4.340 0.001 0.000 0.269 137 Q C -1.981 174.022 176.000 0.006 0.000 1.016 137 Q CA -0.475 55.307 55.803 -0.034 0.000 0.754 137 Q CB 0.781 29.222 28.738 -0.494 0.000 1.247 137 Q HN 0.701 nan 8.270 nan 0.000 0.451 138 F N 3.105 123.032 119.950 -0.038 0.000 2.371 138 F HA 0.607 5.134 4.527 0.001 0.000 0.329 138 F C 0.503 176.307 175.800 0.007 0.000 1.107 138 F CA -0.497 57.514 58.000 0.018 0.000 1.137 138 F CB 1.153 40.240 39.000 0.145 0.000 1.214 138 F HN 0.328 nan 8.300 nan 0.000 0.536 139 M N 1.642 121.358 119.600 0.192 0.000 2.531 139 M HA 0.449 4.929 4.480 0.001 0.000 0.286 139 M C -1.057 175.346 176.300 0.171 0.000 1.232 139 M CA -0.684 54.727 55.300 0.185 0.000 0.877 139 M CB 3.125 35.836 32.600 0.185 0.000 1.726 139 M HN 0.453 nan 8.290 nan 0.000 0.463 140 R N 0.300 120.886 120.500 0.143 0.000 2.387 140 R HA 0.288 4.628 4.340 0.001 0.000 0.314 140 R C -0.127 176.247 176.300 0.123 0.000 0.958 140 R CA -0.438 55.728 56.100 0.110 0.000 0.846 140 R CB 1.469 31.761 30.300 -0.014 0.000 1.147 140 R HN 0.670 nan 8.270 nan 0.000 0.447 141 Y N 2.481 122.809 120.300 0.046 0.000 2.293 141 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 141 Y C 1.533 177.442 175.900 0.014 0.000 1.137 141 Y CA 1.825 59.934 58.100 0.015 0.000 1.202 141 Y CB 0.296 38.770 38.460 0.025 0.000 0.990 141 Y HN 0.613 nan 8.280 nan 0.000 0.537 142 D N -0.594 119.872 120.400 0.110 0.000 2.346 142 D HA 0.012 4.652 4.640 0.001 0.000 0.248 142 D C 0.176 176.491 176.300 0.025 0.000 1.173 142 D CA 0.377 54.417 54.000 0.066 0.000 0.878 142 D CB -0.609 40.291 40.800 0.167 0.000 0.919 142 D HN 0.287 nan 8.370 nan 0.000 0.513 149 L N 1.449 122.769 121.223 0.161 0.000 2.878 149 L HA 0.421 4.762 4.340 0.001 0.000 0.253 149 L C 1.620 178.637 176.870 0.246 0.000 1.135 149 L CA 0.958 55.878 54.840 0.134 0.000 0.943 149 L CB 0.324 42.393 42.059 0.016 0.000 1.307 149 L HN 0.231 nan 8.230 nan 0.000 0.545 150 T N -0.123 114.583 114.554 0.254 0.000 2.668 150 T HA -0.104 4.246 4.350 0.001 0.000 0.262 150 T C 1.539 176.374 174.700 0.225 0.000 1.045 150 T CA 2.278 64.502 62.100 0.206 0.000 1.152 150 T CB -0.374 68.584 68.868 0.151 0.000 0.864 150 T HN 0.234 nan 8.240 nan 0.000 0.419 151 F N 0.365 120.404 119.950 0.148 0.000 2.120 151 F HA -0.082 4.445 4.527 0.000 0.000 0.300 151 F C 2.202 178.136 175.800 0.224 0.000 1.095 151 F CA 0.969 59.070 58.000 0.168 0.000 1.249 151 F CB -0.992 38.089 39.000 0.135 0.000 0.995 151 F HN 0.194 nan 8.300 nan 0.000 0.480 152 Y N 0.495 120.961 120.300 0.277 0.000 2.070 152 Y HA -0.271 4.280 4.550 0.001 0.000 0.280 152 Y C 2.424 178.417 175.900 0.154 0.000 1.148 152 Y CA 2.015 60.224 58.100 0.182 0.000 1.125 152 Y CB -0.702 37.831 38.460 0.123 0.000 0.975 152 Y HN -0.150 nan 8.280 nan 0.000 0.492 153 V N 0.707 120.841 119.914 0.366 0.000 2.343 153 V HA -0.308 3.813 4.120 0.001 0.000 0.247 153 V C 2.155 178.358 176.094 0.182 0.000 1.051 153 V CA 2.199 64.632 62.300 0.222 0.000 1.036 153 V CB -0.708 31.257 31.823 0.237 0.000 0.654 153 V HN 0.479 nan 8.190 nan 0.000 0.451 154 D N -0.174 120.368 120.400 0.236 0.000 2.133 154 D HA -0.208 4.433 4.640 0.001 0.000 0.195 154 D C 2.097 178.674 176.300 0.460 0.000 0.997 154 D CA 1.538 55.749 54.000 0.352 0.000 0.840 154 D CB -0.214 40.734 40.800 0.247 0.000 0.947 154 D HN 0.513 nan 8.370 nan 0.000 0.452 155 N N 0.294 119.189 118.700 0.325 0.000 2.216 155 N HA -0.119 4.622 4.740 0.001 0.000 0.183 155 N C 2.153 177.676 175.510 0.022 0.000 1.017 155 N CA 0.169 53.362 53.050 0.239 0.000 0.861 155 N CB 0.040 38.665 38.487 0.229 0.000 0.986 155 N HN 0.045 nan 8.380 nan 0.000 0.428 156 L N 1.526 122.710 121.223 -0.065 0.000 2.079 156 L HA -0.108 4.233 4.340 0.001 0.000 0.210 156 L C 2.022 178.831 176.870 -0.101 0.000 1.081 156 L CA 1.266 56.014 54.840 -0.154 0.000 0.752 156 L CB -0.221 41.675 42.059 -0.272 0.000 0.896 156 L HN 0.205 nan 8.230 nan 0.000 0.433 157 L N -2.241 118.952 121.223 -0.050 0.000 2.313 157 L HA -0.116 4.224 4.340 0.001 0.000 0.214 157 L C 2.320 178.864 176.870 -0.542 0.000 1.119 157 L CA 0.192 54.920 54.840 -0.187 0.000 0.809 157 L CB -0.417 41.596 42.059 -0.078 0.000 0.933 157 L HN 0.091 nan 8.230 nan 0.000 0.449 158 V N 0.891 120.574 119.914 -0.386 0.000 2.231 158 V HA -0.367 3.754 4.120 0.001 0.000 0.248 158 V C 2.631 178.405 176.094 -0.534 0.000 1.054 158 V CA 2.532 64.498 62.300 -0.556 0.000 1.015 158 V CB -0.786 30.801 31.823 -0.392 0.000 0.638 158 V HN 0.684 nan 8.190 nan 0.000 0.444 159 Q N -1.043 118.585 119.800 -0.288 0.000 2.123 159 Q HA -0.209 4.131 4.340 0.001 0.000 0.199 159 Q C 2.227 178.114 176.000 -0.188 0.000 0.966 159 Q CA 1.890 57.571 55.803 -0.204 0.000 0.845 159 Q CB -0.598 28.081 28.738 -0.099 0.000 0.907 159 Q HN 0.501 nan 8.270 nan 0.000 0.439 160 F N 2.134 121.884 119.950 -0.334 0.000 2.075 160 F HA -0.154 4.373 4.527 0.000 0.000 0.297 160 F C 2.123 177.691 175.800 -0.387 0.000 1.113 160 F CA 0.932 58.752 58.000 -0.301 0.000 1.218 160 F CB -0.484 38.367 39.000 -0.248 0.000 0.984 160 F HN -0.102 nan 8.300 nan 0.000 0.472 161 V N -0.498 119.046 119.914 -0.616 0.000 2.332 161 V HA -0.337 3.784 4.120 0.001 0.000 0.248 161 V C 2.506 178.212 176.094 -0.648 0.000 1.055 161 V CA 2.139 63.980 62.300 -0.766 0.000 1.038 161 V CB -1.053 30.105 31.823 -1.109 0.000 0.651 161 V HN 0.350 nan 8.190 nan 0.000 0.450 162 S N -0.633 114.693 115.700 -0.623 0.000 2.368 162 S HA -0.221 4.250 4.470 0.001 0.000 0.225 162 S C 1.965 176.353 174.600 -0.354 0.000 1.030 162 S CA 1.512 59.410 58.200 -0.504 0.000 0.999 162 S CB -0.285 62.689 63.200 -0.377 0.000 0.844 162 S HN 0.591 nan 8.310 nan 0.000 0.459 163 K N 0.840 121.035 120.400 -0.341 0.000 2.209 163 K HA 0.048 4.368 4.320 0.001 0.000 0.204 163 K C 1.564 177.974 176.600 -0.317 0.000 1.048 163 K CA 0.801 56.922 56.287 -0.278 0.000 0.940 163 K CB -0.238 32.165 32.500 -0.161 0.000 0.729 163 K HN 0.308 nan 8.250 nan 0.000 0.451 164 L N -0.539 120.410 121.223 -0.457 0.000 2.599 164 L HA 0.042 4.382 4.340 0.001 0.000 0.230 164 L C 1.115 177.807 176.870 -0.297 0.000 1.141 164 L CA 0.485 55.066 54.840 -0.432 0.000 0.877 164 L CB 0.043 41.751 42.059 -0.585 0.000 1.009 164 L HN 0.482 nan 8.230 nan 0.000 0.447 165 G N -0.551 108.087 108.800 -0.271 0.000 2.159 165 G HA2 -0.197 3.764 3.960 0.001 0.000 0.227 165 G HA3 -0.197 3.764 3.960 0.001 0.000 0.227 165 G C 0.507 175.288 174.900 -0.198 0.000 0.986 165 G CA -0.264 44.724 45.100 -0.187 0.000 0.651 165 G HN 0.492 nan 8.290 nan 0.000 0.523 166 G N -0.407 108.215 108.800 -0.296 0.000 2.562 166 G HA2 0.561 4.521 3.960 0.001 0.000 0.275 166 G HA3 0.561 4.521 3.960 0.001 0.000 0.275 166 G C -0.174 174.452 174.900 -0.458 0.000 1.196 166 G CA -0.498 44.418 45.100 -0.306 0.000 0.908 166 G HN 0.360 nan 8.290 nan 0.000 0.524 167 K N 2.110 122.262 120.400 -0.415 0.000 2.527 167 K HA 0.240 4.560 4.320 0.001 0.000 0.240 167 K C -1.992 174.235 176.600 -0.622 0.000 0.989 167 K CA -1.507 54.375 56.287 -0.674 0.000 0.985 167 K CB 2.807 35.328 32.500 0.034 0.000 1.221 167 K HN 0.129 nan 8.250 nan 0.000 0.458 168 P HA -0.168 nan 4.420 nan 0.000 0.214 168 P C -0.791 176.463 177.300 -0.078 0.000 1.163 168 P CA 1.367 64.112 63.100 -0.592 0.000 0.889 168 P CB 0.086 30.933 31.700 -1.422 0.000 0.790 169 W N -1.617 119.722 121.300 0.066 0.000 3.146 169 W HA 0.609 5.270 4.660 0.002 0.000 0.319 169 W C -1.503 175.196 176.519 0.300 0.000 1.258 169 W CA -1.275 56.182 57.345 0.187 0.000 1.189 169 W CB 0.221 29.701 29.460 0.035 0.000 1.412 169 W HN -0.192 nan 8.180 nan 0.000 0.567 170 I N -0.452 120.303 120.570 0.308 0.000 3.067 170 I HA 0.704 4.875 4.170 0.001 0.000 0.312 170 I C -0.643 175.636 176.117 0.270 0.000 1.073 170 I CA -1.780 59.630 61.300 0.182 0.000 1.016 170 I CB 1.801 39.690 38.000 -0.185 0.000 1.227 170 I HN 0.480 nan 8.210 nan 0.000 0.456 171 L N 2.462 123.811 121.223 0.210 0.000 2.410 171 L HA 0.248 4.588 4.340 0.001 0.000 0.273 171 L C 0.023 176.915 176.870 0.036 0.000 1.152 171 L CA 0.099 55.039 54.840 0.168 0.000 0.855 171 L CB -0.145 41.969 42.059 0.093 0.000 1.129 171 L HN 0.610 nan 8.230 nan 0.000 0.463 172 N N 2.171 120.871 118.700 -0.001 0.000 2.420 172 N HA 0.318 5.058 4.740 0.001 0.000 0.262 172 N C -0.761 174.658 175.510 -0.151 0.000 1.144 172 N CA -0.294 52.719 53.050 -0.060 0.000 0.952 172 N CB 0.879 39.331 38.487 -0.057 0.000 1.081 172 N HN 0.349 nan 8.380 nan 0.000 0.480 173 V N -0.527 119.315 119.914 -0.121 0.000 3.001 173 V HA 0.428 4.549 4.120 0.001 0.000 0.314 173 V C -0.223 175.820 176.094 -0.086 0.000 1.099 173 V CA -1.196 61.004 62.300 -0.166 0.000 0.989 173 V CB 1.951 33.702 31.823 -0.120 0.000 1.040 173 V HN 0.416 nan 8.190 nan 0.000 0.434 174 D N 3.877 124.233 120.400 -0.074 0.000 2.382 174 D HA 0.238 4.879 4.640 0.001 0.000 0.259 174 D C -1.346 174.949 176.300 -0.007 0.000 1.224 174 D CA -1.686 52.296 54.000 -0.030 0.000 0.894 174 D CB 1.912 42.704 40.800 -0.014 0.000 1.127 174 D HN 0.480 nan 8.370 nan 0.000 0.487 175 P HA -0.070 nan 4.420 nan 0.000 0.230 175 P C 0.670 177.973 177.300 0.004 0.000 1.158 175 P CA 0.541 63.642 63.100 0.002 0.000 0.769 175 P CB 0.563 32.259 31.700 -0.007 0.000 0.807 176 E N 0.041 120.240 120.200 -0.003 0.000 2.478 176 E HA 0.075 4.426 4.350 0.001 0.000 0.194 176 E C 0.436 177.031 176.600 -0.007 0.000 1.045 176 E CA 0.533 56.927 56.400 -0.009 0.000 0.868 176 E CB 0.230 29.918 29.700 -0.020 0.000 0.885 176 E HN 0.415 nan 8.360 nan 0.000 0.505 177 K N -0.121 120.286 120.400 0.010 0.000 2.316 177 K HA 0.521 4.842 4.320 0.001 0.000 0.251 177 K C 0.104 176.736 176.600 0.052 0.000 0.934 177 K CA -0.089 56.210 56.287 0.021 0.000 0.802 177 K CB 2.409 34.932 32.500 0.039 0.000 1.171 177 K HN 0.093 nan 8.250 nan 0.000 0.426 178 G N 1.116 109.941 108.800 0.041 0.000 2.660 178 G HA2 -0.212 3.748 3.960 0.001 0.000 0.247 178 G HA3 -0.212 3.748 3.960 0.001 0.000 0.247 178 G C -0.776 174.166 174.900 0.070 0.000 1.328 178 G CA -0.949 44.191 45.100 0.067 0.000 0.884 178 G HN 0.464 nan 8.290 nan 0.000 0.531 179 S N 0.404 116.157 115.700 0.088 0.000 2.565 179 S HA 0.420 4.890 4.470 0.001 0.000 0.274 179 S C 1.039 175.716 174.600 0.129 0.000 1.309 179 S CA -0.018 58.241 58.200 0.098 0.000 1.043 179 S CB 1.493 64.737 63.200 0.074 0.000 0.939 179 S HN 0.551 nan 8.310 nan 0.000 0.504 180 D N 1.259 121.756 120.400 0.162 0.000 2.097 180 D HA 0.008 4.648 4.640 0.001 0.000 0.197 180 D C 0.871 177.340 176.300 0.281 0.000 0.984 180 D CA 1.204 55.370 54.000 0.278 0.000 0.826 180 D CB -0.022 40.964 40.800 0.310 0.000 0.973 180 D HN 0.663 nan 8.370 nan 0.000 0.460 181 I N -2.453 118.170 120.570 0.087 0.000 2.828 181 I HA 0.490 4.661 4.170 0.001 0.000 0.302 181 I C -1.182 174.883 176.117 -0.086 0.000 1.101 181 I CA -1.180 60.059 61.300 -0.102 0.000 1.031 181 I CB 2.360 40.084 38.000 -0.460 0.000 1.231 181 I HN -0.362 nan 8.210 nan 0.000 0.427 182 I N 5.137 125.641 120.570 -0.110 0.000 2.378 182 I HA 0.452 4.622 4.170 0.001 0.000 0.291 182 I C -0.506 175.550 176.117 -0.102 0.000 0.992 182 I CA -0.323 60.881 61.300 -0.160 0.000 1.154 182 I CB 1.770 39.587 38.000 -0.304 0.000 1.315 182 I HN 0.429 nan 8.210 nan 0.000 0.448 183 I N 5.288 125.797 120.570 -0.102 0.000 2.328 183 I HA 0.409 4.579 4.170 0.001 0.000 0.287 183 I C 0.696 176.839 176.117 0.043 0.000 1.012 183 I CA -0.439 60.851 61.300 -0.016 0.000 1.195 183 I CB 1.287 39.257 38.000 -0.050 0.000 1.350 183 I HN 0.716 nan 8.210 nan 0.000 0.464 184 G N 3.894 112.798 108.800 0.173 0.000 2.351 184 G HA2 0.454 4.415 3.960 0.001 0.000 0.287 184 G HA3 0.454 4.415 3.960 0.001 0.000 0.287 184 G C -0.370 174.737 174.900 0.346 0.000 1.159 184 G CA 0.053 45.307 45.100 0.257 0.000 0.929 184 G HN 0.515 nan 8.290 nan 0.000 0.435 185 T N 0.352 115.047 114.554 0.235 0.000 2.812 185 T HA 0.865 5.216 4.350 0.001 0.000 0.294 185 T C 0.325 174.765 174.700 -0.433 0.000 1.159 185 T CA 0.826 62.874 62.100 -0.087 0.000 1.008 185 T CB 1.534 70.343 68.868 -0.097 0.000 1.289 185 T HN 1.833 nan 8.240 nan 0.000 0.514 186 G N 0.574 108.855 108.800 -0.865 0.000 2.260 186 G HA2 0.559 4.519 3.960 0.001 0.000 0.250 186 G HA3 0.559 4.519 3.960 0.001 0.000 0.250 186 G C -1.136 173.234 174.900 -0.885 0.000 1.340 186 G CA 0.040 44.721 45.100 -0.700 0.000 1.056 186 G HN 1.583 nan 8.290 nan 0.000 0.471 187 A N -1.970 120.536 122.820 -0.524 0.000 2.599 187 A HA 0.933 5.253 4.320 0.001 0.000 0.290 187 A C -0.703 176.755 177.584 -0.211 0.000 1.101 187 A CA 0.504 52.314 52.037 -0.378 0.000 0.674 187 A CB 1.472 20.371 19.000 -0.168 0.000 1.277 187 A HN 1.640 nan 8.150 nan 0.000 0.419 188 T N 1.383 115.730 114.554 -0.345 0.000 2.879 188 T HA 0.463 4.813 4.350 0.001 0.000 0.290 188 T C -0.371 174.242 174.700 -0.145 0.000 0.993 188 T CA -0.497 61.475 62.100 -0.214 0.000 0.975 188 T CB 1.104 69.863 68.868 -0.182 0.000 0.981 188 T HN 0.638 nan 8.240 nan 0.000 0.439 189 R N 2.076 122.532 120.500 -0.073 0.000 2.543 189 R HA 0.328 4.669 4.340 0.001 0.000 0.277 189 R C 1.406 177.737 176.300 0.052 0.000 1.074 189 R CA -0.219 55.870 56.100 -0.019 0.000 1.076 189 R CB 0.422 30.699 30.300 -0.038 0.000 0.993 189 R HN 0.736 nan 8.270 nan 0.000 0.459 190 I N -2.157 118.463 120.570 0.083 0.000 3.941 190 I HA 0.217 4.388 4.170 0.001 0.000 0.321 190 I C -0.505 175.627 176.117 0.025 0.000 1.284 190 I CA -0.036 61.314 61.300 0.083 0.000 1.226 190 I CB 0.149 38.219 38.000 0.117 0.000 1.045 190 I HN 0.605 nan 8.210 nan 0.000 0.420 191 D N -1.074 119.333 120.400 0.011 0.000 2.992 191 D HA 0.127 4.767 4.640 0.001 0.000 0.349 191 D C -0.245 176.049 176.300 -0.010 0.000 1.393 191 D CA -0.646 53.351 54.000 -0.006 0.000 0.887 191 D CB 0.046 40.836 40.800 -0.018 0.000 1.447 191 D HN -0.122 nan 8.370 nan 0.000 0.524 192 N N -1.151 117.542 118.700 -0.013 0.000 2.289 192 N HA -0.015 4.725 4.740 0.001 0.000 0.184 192 N C 1.206 176.706 175.510 -0.016 0.000 1.016 192 N CA 1.227 54.268 53.050 -0.015 0.000 0.872 192 N CB 0.184 38.663 38.487 -0.013 0.000 0.973 192 N HN 0.209 nan 8.380 nan 0.000 0.433 193 V N -0.307 119.599 119.914 -0.013 0.000 2.908 193 V HA 0.094 4.215 4.120 0.001 0.000 0.240 193 V C 0.166 176.255 176.094 -0.008 0.000 1.117 193 V CA 0.507 62.800 62.300 -0.011 0.000 1.133 193 V CB -0.125 31.692 31.823 -0.009 0.000 0.857 193 V HN 0.206 nan 8.190 nan 0.000 0.478 194 N N 1.123 119.821 118.700 -0.003 0.000 2.508 194 N HA 0.643 5.383 4.740 0.001 0.000 0.285 194 N C -0.892 174.636 175.510 0.030 0.000 1.144 194 N CA -0.424 52.631 53.050 0.009 0.000 0.978 194 N CB 1.523 40.016 38.487 0.009 0.000 1.180 194 N HN 0.276 nan 8.380 nan 0.000 0.484 195 L N -2.104 119.151 121.223 0.053 0.000 2.801 195 L HA 0.786 5.127 4.340 0.001 0.000 0.264 195 L C -1.503 175.488 176.870 0.200 0.000 1.086 195 L CA -1.218 53.676 54.840 0.090 0.000 0.920 195 L CB 0.824 42.867 42.059 -0.027 0.000 1.529 195 L HN 0.592 nan 8.230 nan 0.000 0.399 196 F N -2.040 117.939 119.950 0.049 0.000 2.613 196 F HA 0.889 5.417 4.527 0.001 0.000 0.310 196 F C -0.896 174.989 175.800 0.142 0.000 1.085 196 F CA -1.111 56.932 58.000 0.073 0.000 0.945 196 F CB 1.218 40.272 39.000 0.090 0.000 1.298 196 F HN 0.701 nan 8.300 nan 0.000 0.455 197 C N 2.660 122.030 119.300 0.116 0.000 2.365 197 C HA 0.837 5.298 4.460 0.001 0.000 0.349 197 C C -0.482 174.604 174.990 0.160 0.000 1.191 197 C CA -0.638 58.373 59.018 -0.011 0.000 2.114 197 C CB 0.562 28.341 27.740 0.066 0.000 2.367 197 C HN 0.771 nan 8.230 nan 0.000 0.530 198 F N -0.051 119.936 119.950 0.062 0.000 2.599 198 F HA 0.885 5.413 4.527 0.001 0.000 0.311 198 F C -0.453 175.401 175.800 0.090 0.000 1.076 198 F CA -1.379 56.698 58.000 0.128 0.000 0.937 198 F CB 1.099 40.166 39.000 0.112 0.000 1.282 198 F HN 0.744 nan 8.300 nan 0.000 0.460 199 A N 3.498 126.538 122.820 0.367 0.000 2.488 199 A HA 0.792 5.112 4.320 0.001 0.000 0.295 199 A C -1.530 176.214 177.584 0.268 0.000 1.045 199 A CA -0.691 51.500 52.037 0.257 0.000 0.703 199 A CB 1.459 20.526 19.000 0.111 0.000 1.271 199 A HN 0.857 nan 8.150 nan 0.000 0.400 200 M N 2.682 122.426 119.600 0.240 0.000 2.267 200 M HA 0.381 4.861 4.480 0.001 0.000 0.289 200 M C -1.245 175.079 176.300 0.040 0.000 1.043 200 M CA -0.659 54.710 55.300 0.115 0.000 0.928 200 M CB 2.235 34.923 32.600 0.146 0.000 1.613 200 M HN 0.371 nan 8.290 nan 0.000 0.450 201 V N 3.899 123.739 119.914 -0.124 0.000 2.394 201 V HA 0.548 4.669 4.120 0.001 0.000 0.282 201 V C -0.846 175.019 176.094 -0.381 0.000 1.031 201 V CA -0.181 61.989 62.300 -0.218 0.000 0.881 201 V CB 1.213 32.816 31.823 -0.365 0.000 0.982 201 V HN 0.613 nan 8.190 nan 0.000 0.451 202 F N 2.805 122.625 119.950 -0.216 0.000 2.561 202 F HA 0.566 5.093 4.527 0.001 0.000 0.321 202 F C 0.477 176.166 175.800 -0.185 0.000 1.065 202 F CA -0.932 56.969 58.000 -0.165 0.000 0.934 202 F CB 1.895 40.806 39.000 -0.148 0.000 1.215 202 F HN 0.277 nan 8.300 nan 0.000 0.471 203 K N 1.017 121.488 120.400 0.118 0.000 2.107 203 K HA 0.174 4.494 4.320 0.001 0.000 0.251 203 K C 0.974 177.671 176.600 0.161 0.000 1.012 203 K CA -0.614 55.777 56.287 0.174 0.000 0.920 203 K CB 0.930 33.610 32.500 0.299 0.000 1.033 203 K HN 0.648 nan 8.250 nan 0.000 0.478 204 K N 0.418 120.916 120.400 0.163 0.000 2.360 204 K HA -0.159 4.161 4.320 0.001 0.000 0.201 204 K C 0.560 177.219 176.600 0.098 0.000 1.046 204 K CA 1.919 58.277 56.287 0.118 0.000 0.945 204 K CB -0.028 32.548 32.500 0.126 0.000 0.750 204 K HN 0.554 nan 8.250 nan 0.000 0.464 205 D N -0.297 120.167 120.400 0.107 0.000 2.328 205 D HA 0.068 4.709 4.640 0.001 0.000 0.226 205 D C 1.135 177.470 176.300 0.057 0.000 1.066 205 D CA 0.551 54.593 54.000 0.070 0.000 0.861 205 D CB 0.332 41.164 40.800 0.054 0.000 0.912 205 D HN 0.425 nan 8.370 nan 0.000 0.521 206 G N 0.091 108.923 108.800 0.054 0.000 2.175 206 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 206 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 206 G C 0.459 175.368 174.900 0.015 0.000 0.982 206 G CA 0.340 45.428 45.100 -0.021 0.000 0.641 206 G HN 0.797 nan 8.290 nan 0.000 0.527 207 T N -1.140 113.459 114.554 0.076 0.000 2.869 207 T HA 0.607 4.958 4.350 0.001 0.000 0.295 207 T C 0.570 175.312 174.700 0.070 0.000 0.987 207 T CA -0.020 62.109 62.100 0.047 0.000 1.109 207 T CB 1.697 70.669 68.868 0.174 0.000 0.932 207 T HN 0.602 nan 8.240 nan 0.000 0.518 208 M N 4.472 124.017 119.600 -0.092 0.000 2.146 208 M HA 0.305 4.785 4.480 0.001 0.000 0.357 208 M C -0.120 176.068 176.300 -0.187 0.000 1.261 208 M CA -0.550 54.470 55.300 -0.467 0.000 1.106 208 M CB 0.363 32.673 32.600 -0.484 0.000 1.612 208 M HN 0.773 nan 8.290 nan 0.000 0.470 209 L N 5.036 126.153 121.223 -0.177 0.000 2.357 209 L HA 0.269 4.609 4.340 0.001 0.000 0.211 209 L C 0.254 177.268 176.870 0.240 0.000 1.075 209 L CA 0.076 54.953 54.840 0.062 0.000 0.830 209 L CB 0.241 42.329 42.059 0.050 0.000 0.996 209 L HN 0.686 nan 8.230 nan 0.000 0.467 210 W N 0.791 122.024 121.300 -0.112 0.000 3.372 210 W HA 0.264 4.924 4.660 0.000 0.000 0.315 210 W C -1.689 174.802 176.519 -0.047 0.000 1.223 210 W CA -0.810 56.523 57.345 -0.020 0.000 1.202 210 W CB 2.035 31.527 29.460 0.054 0.000 1.367 210 W HN -0.098 nan 8.180 nan 0.000 0.531 211 N N 2.672 121.313 118.700 -0.097 0.000 2.352 211 N HA 0.300 5.041 4.740 0.001 0.000 0.291 211 N C -1.543 174.058 175.510 0.153 0.000 1.040 211 N CA -0.080 53.017 53.050 0.078 0.000 0.864 211 N CB 1.978 40.525 38.487 0.100 0.000 1.440 211 N HN 0.137 nan 8.380 nan 0.000 0.483 212 E N 2.480 122.846 120.200 0.278 0.000 2.238 212 E HA 0.464 4.815 4.350 0.001 0.000 0.267 212 E C -0.678 176.114 176.600 0.320 0.000 0.887 212 E CA -0.651 55.924 56.400 0.292 0.000 0.769 212 E CB 2.088 31.971 29.700 0.304 0.000 1.187 212 E HN 0.721 nan 8.360 nan 0.000 0.416 213 I N -1.284 119.473 120.570 0.312 0.000 2.582 213 I HA 0.519 4.689 4.170 0.001 0.000 0.292 213 I C 0.135 176.437 176.117 0.308 0.000 1.066 213 I CA -0.791 60.740 61.300 0.385 0.000 1.053 213 I CB 2.102 40.355 38.000 0.422 0.000 1.241 213 I HN 0.352 nan 8.210 nan 0.000 0.421 214 S N 5.086 120.996 115.700 0.350 0.000 2.645 214 S HA 0.611 5.081 4.470 0.001 0.000 0.266 214 S C -2.245 172.468 174.600 0.189 0.000 1.258 214 S CA -0.921 57.452 58.200 0.288 0.000 0.990 214 S CB 0.349 63.743 63.200 0.324 0.000 0.967 214 S HN 0.692 nan 8.310 nan 0.000 0.556 215 P HA 0.216 nan 4.420 nan 0.000 0.271 215 P C -0.259 177.020 177.300 -0.035 0.000 1.233 215 P CA -0.488 62.618 63.100 0.009 0.000 0.789 215 P CB 0.143 31.836 31.700 -0.012 0.000 0.951 216 I N 0.736 121.293 120.570 -0.021 0.000 2.742 216 I HA -0.010 4.160 4.170 0.001 0.000 0.287 216 I C 1.089 177.147 176.117 -0.098 0.000 1.186 216 I CA 0.533 61.827 61.300 -0.008 0.000 1.417 216 I CB -0.115 37.880 38.000 -0.009 0.000 1.377 216 I HN 0.160 nan 8.210 nan 0.000 0.556 217 V N 2.234 122.076 119.914 -0.119 0.000 3.156 217 V HA 0.745 4.866 4.120 0.001 0.000 0.311 217 V C 0.014 176.072 176.094 -0.060 0.000 1.208 217 V CA -0.685 61.509 62.300 -0.176 0.000 1.063 217 V CB 1.755 33.310 31.823 -0.447 0.000 1.098 217 V HN 0.721 nan 8.190 nan 0.000 0.452 218 T N -2.016 112.518 114.554 -0.033 0.000 2.944 218 T HA 0.416 4.767 4.350 0.001 0.000 0.284 218 T C 1.008 175.723 174.700 0.026 0.000 1.010 218 T CA 0.224 62.324 62.100 -0.000 0.000 1.025 218 T CB 1.229 70.102 68.868 0.007 0.000 1.079 218 T HN 0.830 nan 8.240 nan 0.000 0.516 219 S N 1.220 116.932 115.700 0.020 0.000 2.402 219 S HA -0.176 4.295 4.470 0.001 0.000 0.233 219 S C 2.324 176.974 174.600 0.084 0.000 1.030 219 S CA 1.538 59.757 58.200 0.032 0.000 1.003 219 S CB -0.798 62.396 63.200 -0.009 0.000 0.813 219 S HN 0.967 nan 8.310 nan 0.000 0.477 220 S N 1.813 117.554 115.700 0.070 0.000 2.440 220 S HA -0.128 4.342 4.470 0.001 0.000 0.238 220 S C 1.183 175.854 174.600 0.118 0.000 1.010 220 S CA 0.908 59.157 58.200 0.083 0.000 0.972 220 S CB -0.389 62.846 63.200 0.059 0.000 0.774 220 S HN 0.667 nan 8.310 nan 0.000 0.501 221 E N -0.476 119.811 120.200 0.146 0.000 2.476 221 E HA 0.133 4.484 4.350 0.001 0.000 0.196 221 E C 0.941 177.709 176.600 0.279 0.000 1.029 221 E CA -0.228 56.303 56.400 0.218 0.000 0.896 221 E CB -0.123 29.725 29.700 0.247 0.000 1.012 221 E HN 0.644 nan 8.360 nan 0.000 0.475 222 Y N 1.760 122.114 120.300 0.091 0.000 2.053 222 Y HA -0.258 4.292 4.550 0.001 0.000 0.277 222 Y C 1.733 177.672 175.900 0.065 0.000 1.159 222 Y CA 1.667 59.803 58.100 0.061 0.000 1.125 222 Y CB -0.311 38.151 38.460 0.003 0.000 0.969 222 Y HN 0.002 nan 8.280 nan 0.000 0.492 223 L N -0.100 120.943 121.223 -0.301 0.000 2.191 223 L HA -0.186 4.154 4.340 0.001 0.000 0.212 223 L C 2.529 179.256 176.870 -0.238 0.000 1.103 223 L CA 1.806 56.404 54.840 -0.404 0.000 0.769 223 L CB -0.935 41.009 42.059 -0.191 0.000 0.908 223 L HN 0.485 nan 8.230 nan 0.000 0.438 224 T N -4.063 110.422 114.554 -0.116 0.000 2.896 224 T HA -0.178 4.172 4.350 0.001 0.000 0.263 224 T C 1.731 176.303 174.700 -0.213 0.000 1.050 224 T CA 0.821 62.832 62.100 -0.147 0.000 1.140 224 T CB -0.538 68.254 68.868 -0.128 0.000 0.877 224 T HN 0.194 nan 8.240 nan 0.000 0.457 225 Y N 0.882 121.127 120.300 -0.092 0.000 2.373 225 Y HA 0.245 4.795 4.550 0.001 0.000 0.293 225 Y C 2.256 178.090 175.900 -0.111 0.000 1.129 225 Y CA 0.344 58.410 58.100 -0.056 0.000 1.226 225 Y CB -0.329 38.140 38.460 0.014 0.000 1.000 225 Y HN 0.191 nan 8.280 nan 0.000 0.549 226 L N 0.634 121.778 121.223 -0.133 0.000 2.027 226 L HA -0.168 4.173 4.340 0.001 0.000 0.206 226 L C 2.322 179.080 176.870 -0.186 0.000 1.074 226 L CA 1.895 56.588 54.840 -0.245 0.000 0.745 226 L CB -0.613 41.105 42.059 -0.569 0.000 0.898 226 L HN 0.047 nan 8.230 nan 0.000 0.433 227 K N -0.554 119.729 120.400 -0.195 0.000 2.009 227 K HA -0.198 4.122 4.320 0.001 0.000 0.210 227 K C 2.246 178.768 176.600 -0.130 0.000 1.049 227 K CA 1.972 58.164 56.287 -0.158 0.000 0.929 227 K CB -0.322 32.089 32.500 -0.148 0.000 0.714 227 K HN 0.610 nan 8.250 nan 0.000 0.440 228 S N -0.528 115.096 115.700 -0.126 0.000 2.368 228 S HA -0.134 4.337 4.470 0.001 0.000 0.225 228 S C 1.994 176.573 174.600 -0.035 0.000 1.030 228 S CA 1.684 59.828 58.200 -0.092 0.000 0.999 228 S CB -0.854 62.259 63.200 -0.145 0.000 0.844 228 S HN 0.359 nan 8.310 nan 0.000 0.459 229 T N 2.998 117.554 114.554 0.004 0.000 2.684 229 T HA 0.028 4.379 4.350 0.001 0.000 0.267 229 T C 1.758 176.468 174.700 0.016 0.000 1.036 229 T CA 1.714 63.851 62.100 0.061 0.000 1.148 229 T CB -0.571 68.356 68.868 0.099 0.000 0.863 229 T HN 0.421 nan 8.240 nan 0.000 0.436 230 I N 0.652 121.190 120.570 -0.053 0.000 2.179 230 I HA -0.182 3.988 4.170 0.001 0.000 0.242 230 I C 2.579 178.596 176.117 -0.167 0.000 1.088 230 I CA 1.358 62.604 61.300 -0.091 0.000 1.357 230 I CB -0.306 37.622 38.000 -0.120 0.000 1.051 230 I HN 0.174 nan 8.210 nan 0.000 0.409 231 K N 0.940 121.208 120.400 -0.221 0.000 2.044 231 K HA -0.215 4.105 4.320 0.001 0.000 0.210 231 K C 2.125 178.403 176.600 -0.537 0.000 1.049 231 K CA 1.568 57.584 56.287 -0.451 0.000 0.927 231 K CB -0.134 32.172 32.500 -0.323 0.000 0.713 231 K HN 0.273 nan 8.250 nan 0.000 0.443 232 K N 0.445 120.755 120.400 -0.149 0.000 2.097 232 K HA -0.111 4.210 4.320 0.001 0.000 0.206 232 K C 2.115 178.730 176.600 0.025 0.000 1.049 232 K CA 1.002 57.312 56.287 0.038 0.000 0.933 232 K CB -0.213 32.376 32.500 0.147 0.000 0.717 232 K HN -0.004 nan 8.250 nan 0.000 0.442 233 V N 0.983 120.914 119.914 0.028 0.000 2.358 233 V HA -0.188 3.932 4.120 0.001 0.000 0.246 233 V C 2.026 178.049 176.094 -0.119 0.000 1.047 233 V CA 1.443 63.804 62.300 0.102 0.000 1.035 233 V CB 0.067 32.003 31.823 0.189 0.000 0.658 233 V HN 0.063 nan 8.190 nan 0.000 0.452 234 V N -0.569 119.242 119.914 -0.172 0.000 2.379 234 V HA -0.200 3.920 4.120 0.001 0.000 0.245 234 V C 2.290 178.308 176.094 -0.125 0.000 1.044 234 V CA 2.005 64.218 62.300 -0.145 0.000 1.036 234 V CB -0.948 30.760 31.823 -0.192 0.000 0.664 234 V HN 0.580 nan 8.190 nan 0.000 0.453 235 Y N 1.732 121.952 120.300 -0.133 0.000 2.128 235 Y HA -0.147 4.403 4.550 0.001 0.000 0.284 235 Y C 2.625 178.313 175.900 -0.354 0.000 1.154 235 Y CA 1.150 59.144 58.100 -0.177 0.000 1.149 235 Y CB -1.582 36.810 38.460 -0.113 0.000 0.976 235 Y HN 0.249 nan 8.280 nan 0.000 0.505 236 G N -0.695 107.864 108.800 -0.402 0.000 2.446 236 G HA2 -0.325 3.635 3.960 0.001 0.000 0.217 236 G HA3 -0.325 3.635 3.960 0.001 0.000 0.217 236 G C 1.711 175.636 174.900 -1.625 0.000 1.168 236 G CA 0.948 45.309 45.100 -1.231 0.000 0.771 236 G HN 0.424 nan 8.290 nan 0.000 0.551 237 F N 1.656 120.898 119.950 -1.180 0.000 2.134 237 F HA 0.029 4.556 4.527 0.001 0.000 0.299 237 F C 2.439 178.008 175.800 -0.385 0.000 1.097 237 F CA 1.934 59.562 58.000 -0.620 0.000 1.264 237 F CB -0.079 38.709 39.000 -0.353 0.000 1.001 237 F HN 0.097 nan 8.300 nan 0.000 0.479 238 K N 0.866 120.965 120.400 -0.501 0.000 2.167 238 K HA -0.078 4.243 4.320 0.001 0.000 0.203 238 K C 2.169 178.563 176.600 -0.344 0.000 1.052 238 K CA 1.184 57.207 56.287 -0.440 0.000 0.956 238 K CB -0.339 32.100 32.500 -0.103 0.000 0.735 238 K HN 0.225 nan 8.250 nan 0.000 0.451 239 K N -0.119 120.094 120.400 -0.310 0.000 2.057 239 K HA -0.080 4.240 4.320 0.001 0.000 0.207 239 K C 1.572 178.050 176.600 -0.203 0.000 1.049 239 K CA 1.689 57.842 56.287 -0.223 0.000 0.931 239 K CB -0.070 32.310 32.500 -0.199 0.000 0.714 239 K HN 0.292 nan 8.250 nan 0.000 0.440 240 S N -0.389 115.148 115.700 -0.272 0.000 2.575 240 S HA 0.101 4.572 4.470 0.001 0.000 0.215 240 S C 0.272 174.790 174.600 -0.137 0.000 0.966 240 S CA -0.337 57.790 58.200 -0.122 0.000 0.911 240 S CB 0.111 63.336 63.200 0.041 0.000 0.780 240 S HN 0.170 nan 8.310 nan 0.000 0.514 241 N N 1.852 120.365 118.700 -0.311 0.000 2.711 241 N HA 0.229 4.969 4.740 0.001 0.000 0.263 241 N C -2.800 172.588 175.510 -0.202 0.000 1.667 241 N CA -0.899 52.006 53.050 -0.241 0.000 0.785 241 N CB 1.842 40.082 38.487 -0.413 0.000 1.231 241 N HN 0.201 nan 8.380 nan 0.000 0.503 242 P HA 0.028 nan 4.420 nan 0.000 0.229 242 P C 0.340 177.639 177.300 -0.002 0.000 1.160 242 P CA 1.045 64.106 63.100 -0.065 0.000 0.777 242 P CB 0.495 32.167 31.700 -0.048 0.000 0.814 243 D N -2.835 117.583 120.400 0.030 0.000 2.346 243 D HA -0.032 4.608 4.640 0.001 0.000 0.206 243 D C 0.117 176.481 176.300 0.106 0.000 1.001 243 D CA 0.070 54.098 54.000 0.046 0.000 0.871 243 D CB -0.309 40.500 40.800 0.015 0.000 0.943 243 D HN 0.118 nan 8.370 nan 0.000 0.518 244 W N 3.237 124.518 121.300 -0.033 0.000 2.655 244 W HA 0.087 4.747 4.660 0.000 0.000 0.333 244 W C -0.609 175.970 176.519 0.100 0.000 1.382 244 W CA -0.012 57.367 57.345 0.057 0.000 1.398 244 W CB -0.128 29.392 29.460 0.101 0.000 1.481 244 W HN -0.056 nan 8.180 nan 0.000 0.526 245 D N 3.804 124.399 120.400 0.325 0.000 2.264 245 D HA 0.067 4.708 4.640 0.001 0.000 0.250 245 D C -0.008 176.515 176.300 0.371 0.000 1.113 245 D CA -0.036 54.128 54.000 0.273 0.000 0.871 245 D CB 2.452 43.333 40.800 0.135 0.000 1.167 245 D HN 0.168 nan 8.370 nan 0.000 0.447 246 V N 2.468 122.564 119.914 0.303 0.000 2.257 246 V HA 0.141 4.262 4.120 0.001 0.000 0.269 246 V C 0.663 176.861 176.094 0.173 0.000 1.040 246 V CA -0.322 62.129 62.300 0.252 0.000 0.813 246 V CB 0.919 32.870 31.823 0.213 0.000 1.065 246 V HN 0.313 nan 8.190 nan 0.000 0.457 247 E N 3.922 124.216 120.200 0.158 0.000 2.170 247 E HA 0.139 4.489 4.350 0.001 0.000 0.191 247 E C 0.280 176.963 176.600 0.139 0.000 0.981 247 E CA 0.869 57.346 56.400 0.129 0.000 0.830 247 E CB 0.266 30.026 29.700 0.099 0.000 0.775 247 E HN 0.719 nan 8.360 nan 0.000 0.470 248 K N 0.679 121.166 120.400 0.144 0.000 2.450 248 K HA 0.369 4.689 4.320 0.001 0.000 0.257 248 K C -0.992 175.701 176.600 0.155 0.000 0.953 248 K CA -0.625 55.752 56.287 0.150 0.000 0.844 248 K CB 1.877 34.443 32.500 0.110 0.000 1.103 248 K HN -0.128 nan 8.250 nan 0.000 0.429 249 L N 1.735 123.070 121.223 0.187 0.000 2.365 249 L HA 0.549 4.889 4.340 0.001 0.000 0.273 249 L C -1.191 175.790 176.870 0.186 0.000 1.000 249 L CA 0.157 55.085 54.840 0.147 0.000 0.819 249 L CB 2.313 44.443 42.059 0.117 0.000 1.284 249 L HN 0.494 nan 8.230 nan 0.000 0.418 250 T N 5.255 119.874 114.554 0.109 0.000 2.861 250 T HA 0.659 5.010 4.350 0.001 0.000 0.287 250 T C -1.073 173.652 174.700 0.041 0.000 1.003 250 T CA -0.389 61.784 62.100 0.122 0.000 0.977 250 T CB 1.481 70.427 68.868 0.130 0.000 0.996 250 T HN 0.325 nan 8.240 nan 0.000 0.448 251 L N 2.848 124.137 121.223 0.111 0.000 2.307 251 L HA 0.399 4.740 4.340 0.001 0.000 0.284 251 L C 0.032 177.045 176.870 0.237 0.000 1.023 251 L CA -0.356 54.539 54.840 0.092 0.000 0.810 251 L CB 0.883 42.987 42.059 0.074 0.000 1.231 251 L HN 0.697 nan 8.230 nan 0.000 0.423 252 H N 2.872 121.962 119.070 0.033 0.000 2.661 252 H HA 0.447 5.003 4.556 0.001 0.000 0.290 252 H C -0.847 174.490 175.328 0.016 0.000 1.082 252 H CA -0.901 55.159 56.048 0.020 0.000 1.234 252 H CB 1.225 30.981 29.762 -0.011 0.000 1.387 252 H HN 0.271 nan 8.280 nan 0.000 0.476 253 V N 3.847 123.804 119.914 0.071 0.000 2.407 253 V HA 0.276 4.397 4.120 0.001 0.000 0.278 253 V C 0.275 176.312 176.094 -0.095 0.000 1.037 253 V CA -0.328 61.925 62.300 -0.079 0.000 0.900 253 V CB 1.007 32.653 31.823 -0.294 0.000 0.983 253 V HN 0.863 nan 8.190 nan 0.000 0.459 254 S N 2.821 118.520 115.700 -0.001 0.000 2.656 254 S HA 0.986 5.456 4.470 0.001 0.000 0.273 254 S C -0.333 174.329 174.600 0.102 0.000 1.168 254 S CA -0.181 58.045 58.200 0.044 0.000 0.817 254 S CB 1.899 65.154 63.200 0.090 0.000 1.146 254 S HN 2.310 nan 8.310 nan 0.000 0.475 255 G N 0.466 109.302 108.800 0.060 0.000 2.674 255 G HA2 0.048 4.008 3.960 0.001 0.000 0.686 255 G HA3 0.048 4.008 3.960 0.001 0.000 0.686 255 G C -0.995 173.884 174.900 -0.036 0.000 1.195 255 G CA -0.763 44.371 45.100 0.057 0.000 0.776 255 G HN 0.792 nan 8.290 nan 0.000 0.654 256 K N 1.520 121.894 120.400 -0.042 0.000 2.307 256 K HA 0.204 4.525 4.320 0.001 0.000 0.285 256 K C 1.084 177.602 176.600 -0.136 0.000 1.073 256 K CA 0.342 56.587 56.287 -0.070 0.000 0.996 256 K CB -0.074 32.401 32.500 -0.042 0.000 0.994 256 K HN 0.742 nan 8.250 nan 0.000 0.452 257 R N 2.728 123.113 120.500 -0.192 0.000 2.885 257 R HA 0.548 4.888 4.340 0.001 0.000 0.260 257 R C -2.909 173.192 176.300 -0.332 0.000 1.107 257 R CA -2.066 53.820 56.100 -0.357 0.000 0.978 257 R CB -0.045 29.926 30.300 -0.549 0.000 1.227 257 R HN 0.158 nan 8.270 nan 0.000 0.473 258 P HA 0.046 nan 4.420 nan 0.000 0.266 258 P C -1.122 176.088 177.300 -0.149 0.000 1.195 258 P CA -0.133 62.818 63.100 -0.248 0.000 0.768 258 P CB 0.384 31.955 31.700 -0.215 0.000 0.838 259 K N 3.399 123.763 120.400 -0.060 0.000 2.183 259 K HA 0.344 4.664 4.320 0.001 0.000 0.272 259 K C 0.082 176.699 176.600 0.028 0.000 1.113 259 K CA 0.110 56.392 56.287 -0.008 0.000 0.949 259 K CB -0.009 32.489 32.500 -0.003 0.000 1.365 259 K HN 0.436 nan 8.250 nan 0.000 0.420 260 M N 2.510 122.152 119.600 0.069 0.000 3.002 260 M HA 0.097 4.578 4.480 0.001 0.000 0.398 260 M C 1.079 177.443 176.300 0.106 0.000 1.366 260 M CA -0.368 54.988 55.300 0.092 0.000 0.824 260 M CB 0.726 33.413 32.600 0.145 0.000 1.414 260 M HN 0.531 nan 8.290 nan 0.000 0.501 261 K N 1.400 121.859 120.400 0.097 0.000 2.077 261 K HA -0.248 4.072 4.320 0.001 0.000 0.213 261 K C 0.831 177.480 176.600 0.083 0.000 1.051 261 K CA 2.496 58.857 56.287 0.123 0.000 0.929 261 K CB 0.195 32.742 32.500 0.078 0.000 0.715 261 K HN 0.282 nan 8.250 nan 0.000 0.451 262 D N -0.668 119.759 120.400 0.046 0.000 2.084 262 D HA -0.109 4.532 4.640 0.001 0.000 0.194 262 D C 1.847 178.168 176.300 0.036 0.000 0.990 262 D CA 1.620 55.636 54.000 0.028 0.000 0.826 262 D CB -0.634 40.176 40.800 0.016 0.000 0.971 262 D HN 0.496 nan 8.370 nan 0.000 0.453 263 G N 0.289 109.116 108.800 0.044 0.000 2.442 263 G HA2 -0.306 3.654 3.960 0.001 0.000 0.219 263 G HA3 -0.306 3.654 3.960 0.001 0.000 0.219 263 G C 1.438 176.359 174.900 0.034 0.000 1.141 263 G CA 0.930 46.052 45.100 0.037 0.000 0.763 263 G HN 0.340 nan 8.290 nan 0.000 0.554 264 E N -0.019 120.223 120.200 0.071 0.000 2.028 264 E HA -0.125 4.226 4.350 0.001 0.000 0.191 264 E C 2.573 179.205 176.600 0.054 0.000 0.988 264 E CA 1.511 57.951 56.400 0.066 0.000 0.799 264 E CB -0.225 29.574 29.700 0.165 0.000 0.755 264 E HN 0.346 nan 8.360 nan 0.000 0.447 265 T N 1.719 116.328 114.554 0.091 0.000 2.665 265 T HA -0.246 4.104 4.350 0.001 0.000 0.268 265 T C 1.812 176.535 174.700 0.038 0.000 1.035 265 T CA 1.827 63.974 62.100 0.080 0.000 1.151 265 T CB -0.343 68.559 68.868 0.056 0.000 0.862 265 T HN 0.234 nan 8.240 nan 0.000 0.438 266 K N 0.694 121.108 120.400 0.023 0.000 2.015 266 K HA -0.184 4.136 4.320 0.001 0.000 0.216 266 K C 2.152 178.747 176.600 -0.010 0.000 1.052 266 K CA 1.703 57.995 56.287 0.008 0.000 0.937 266 K CB -0.318 32.185 32.500 0.005 0.000 0.719 266 K HN 0.171 nan 8.250 nan 0.000 0.446 267 I N 1.754 122.308 120.570 -0.026 0.000 2.208 267 I HA -0.261 3.910 4.170 0.001 0.000 0.245 267 I C 2.441 178.517 176.117 -0.069 0.000 1.097 267 I CA 1.250 62.515 61.300 -0.058 0.000 1.363 267 I CB -1.158 36.785 38.000 -0.094 0.000 1.051 267 I HN 0.277 nan 8.210 nan 0.000 0.413 268 L N 0.093 121.285 121.223 -0.052 0.000 2.046 268 L HA -0.208 4.132 4.340 0.001 0.000 0.208 268 L C 2.621 179.453 176.870 -0.064 0.000 1.077 268 L CA 1.330 56.136 54.840 -0.056 0.000 0.747 268 L CB -0.604 41.444 42.059 -0.019 0.000 0.896 268 L HN 0.183 nan 8.230 nan 0.000 0.432 269 K N 0.138 120.525 120.400 -0.022 0.000 2.001 269 K HA -0.256 4.064 4.320 0.001 0.000 0.214 269 K C 1.996 178.551 176.600 -0.074 0.000 1.050 269 K CA 1.871 58.143 56.287 -0.025 0.000 0.934 269 K CB -0.258 32.268 32.500 0.043 0.000 0.718 269 K HN 0.312 nan 8.250 nan 0.000 0.443 270 E N -0.026 120.144 120.200 -0.050 0.000 2.055 270 E HA -0.236 4.114 4.350 0.001 0.000 0.209 270 E C 2.027 178.579 176.600 -0.081 0.000 1.036 270 E CA 2.481 58.849 56.400 -0.054 0.000 0.849 270 E CB -0.170 29.502 29.700 -0.047 0.000 0.767 270 E HN 0.310 nan 8.360 nan 0.000 0.461 271 T N 0.434 114.929 114.554 -0.098 0.000 2.653 271 T HA -0.209 4.142 4.350 0.001 0.000 0.268 271 T C 1.985 176.598 174.700 -0.146 0.000 1.035 271 T CA 1.647 63.675 62.100 -0.119 0.000 1.154 271 T CB -0.417 68.371 68.868 -0.132 0.000 0.862 271 T HN -0.008 nan 8.240 nan 0.000 0.441 272 V N 1.557 121.353 119.914 -0.197 0.000 2.343 272 V HA -0.131 3.989 4.120 0.001 0.000 0.247 272 V C 2.696 178.650 176.094 -0.232 0.000 1.051 272 V CA 1.534 63.659 62.300 -0.293 0.000 1.036 272 V CB -0.532 30.941 31.823 -0.584 0.000 0.654 272 V HN 0.435 nan 8.190 nan 0.000 0.451 273 E N 0.175 120.272 120.200 -0.171 0.000 2.077 273 E HA -0.223 4.127 4.350 0.001 0.000 0.193 273 E C 2.184 178.753 176.600 -0.053 0.000 0.989 273 E CA 1.222 57.570 56.400 -0.086 0.000 0.800 273 E CB -0.298 29.376 29.700 -0.042 0.000 0.746 273 E HN 0.691 nan 8.360 nan 0.000 0.452 274 E N 0.575 120.744 120.200 -0.053 0.000 2.085 274 E HA -0.167 4.184 4.350 0.001 0.000 0.194 274 E C 2.302 178.895 176.600 -0.011 0.000 0.994 274 E CA 0.836 57.220 56.400 -0.025 0.000 0.801 274 E CB -0.159 29.524 29.700 -0.028 0.000 0.743 274 E HN 0.201 nan 8.360 nan 0.000 0.453 275 L N 0.738 121.936 121.223 -0.042 0.000 2.109 275 L HA -0.148 4.192 4.340 0.001 0.000 0.207 275 L C 2.306 179.177 176.870 0.001 0.000 1.086 275 L CA 0.997 55.824 54.840 -0.022 0.000 0.760 275 L CB -0.233 41.779 42.059 -0.078 0.000 0.910 275 L HN 0.005 nan 8.230 nan 0.000 0.437 276 K N 0.242 120.631 120.400 -0.019 0.000 2.009 276 K HA -0.242 4.078 4.320 0.001 0.000 0.210 276 K C 2.191 178.803 176.600 0.021 0.000 1.049 276 K CA 1.416 57.707 56.287 0.006 0.000 0.929 276 K CB -0.235 32.266 32.500 0.002 0.000 0.714 276 K HN 0.124 nan 8.250 nan 0.000 0.440 277 K N 1.470 121.879 120.400 0.014 0.000 2.063 277 K HA -0.203 4.117 4.320 0.001 0.000 0.208 277 K C 1.448 178.063 176.600 0.025 0.000 1.048 277 K CA 1.595 57.893 56.287 0.019 0.000 0.928 277 K CB 0.042 32.550 32.500 0.013 0.000 0.713 277 K HN 0.259 nan 8.250 nan 0.000 0.442 278 Q N 0.438 120.260 119.800 0.035 0.000 2.291 278 Q HA 0.015 4.355 4.340 0.001 0.000 0.211 278 Q C -0.713 175.313 176.000 0.044 0.000 0.925 278 Q CA 0.048 55.877 55.803 0.043 0.000 0.949 278 Q CB 0.310 29.095 28.738 0.078 0.000 1.015 278 Q HN 0.256 nan 8.270 nan 0.000 0.477 279 E N -0.741 119.482 120.200 0.038 0.000 2.735 279 E HA -0.312 4.038 4.350 0.001 0.000 0.261 279 E C 0.734 177.366 176.600 0.053 0.000 1.137 279 E CA 0.460 56.884 56.400 0.041 0.000 0.754 279 E CB -0.411 29.308 29.700 0.031 0.000 1.352 279 E HN 0.476 nan 8.360 nan 0.000 0.430 280 M N -0.556 119.083 119.600 0.066 0.000 2.160 280 M HA -0.004 4.477 4.480 0.001 0.000 0.264 280 M C 1.433 177.785 176.300 0.085 0.000 1.073 280 M CA 1.178 56.528 55.300 0.084 0.000 1.142 280 M CB -0.373 32.293 32.600 0.110 0.000 1.358 280 M HN 0.143 nan 8.290 nan 0.000 0.422 281 V N -2.095 117.857 119.914 0.064 0.000 2.850 281 V HA 0.538 4.658 4.120 0.001 0.000 0.315 281 V C 0.477 176.615 176.094 0.074 0.000 1.064 281 V CA -1.357 60.988 62.300 0.076 0.000 0.979 281 V CB 1.391 33.238 31.823 0.040 0.000 1.039 281 V HN 0.277 nan 8.190 nan 0.000 0.452 282 S N 1.846 117.602 115.700 0.093 0.000 2.572 282 S HA 0.146 4.617 4.470 0.001 0.000 0.267 282 S C 1.229 175.874 174.600 0.075 0.000 1.361 282 S CA -0.020 58.230 58.200 0.085 0.000 1.009 282 S CB 0.597 63.855 63.200 0.095 0.000 0.888 282 S HN 0.865 nan 8.310 nan 0.000 0.553 283 R N 0.867 121.407 120.500 0.067 0.000 2.090 283 R HA 0.063 4.403 4.340 0.001 0.000 0.228 283 R C 0.232 176.578 176.300 0.077 0.000 1.110 283 R CA 1.319 57.456 56.100 0.062 0.000 0.973 283 R CB -0.891 29.440 30.300 0.052 0.000 0.869 283 R HN 0.661 nan 8.270 nan 0.000 0.440 284 D N 0.164 120.614 120.400 0.084 0.000 2.587 284 D HA 0.021 4.661 4.640 0.001 0.000 0.233 284 D C -0.548 175.826 176.300 0.123 0.000 1.213 284 D CA -0.147 53.910 54.000 0.096 0.000 0.827 284 D CB 0.305 41.152 40.800 0.078 0.000 1.006 284 D HN -0.176 nan 8.370 nan 0.000 0.490 285 V N 1.355 121.355 119.914 0.143 0.000 2.434 285 V HA -0.071 4.050 4.120 0.001 0.000 0.281 285 V C 0.237 176.488 176.094 0.262 0.000 1.005 285 V CA -0.031 62.380 62.300 0.184 0.000 1.089 285 V CB 0.198 32.119 31.823 0.164 0.000 0.978 285 V HN -0.069 nan 8.190 nan 0.000 0.474 286 K N 7.204 127.742 120.400 0.229 0.000 2.349 286 K HA 0.375 4.696 4.320 0.001 0.000 0.288 286 K C -0.608 176.205 176.600 0.355 0.000 1.058 286 K CA 0.188 56.638 56.287 0.271 0.000 0.953 286 K CB 0.426 33.046 32.500 0.201 0.000 0.997 286 K HN 0.765 nan 8.250 nan 0.000 0.477 287 Y N 0.256 120.696 120.300 0.234 0.000 2.609 287 Y HA 0.826 5.377 4.550 0.001 0.000 0.342 287 Y C -1.221 174.696 175.900 0.028 0.000 1.058 287 Y CA -1.588 56.608 58.100 0.160 0.000 1.055 287 Y CB 1.499 40.000 38.460 0.068 0.000 1.292 287 Y HN 0.417 nan 8.280 nan 0.000 0.476 288 A N 2.722 125.585 122.820 0.071 0.000 2.488 288 A HA 0.733 5.054 4.320 0.001 0.000 0.298 288 A C -1.810 175.826 177.584 0.086 0.000 1.044 288 A CA -0.755 51.172 52.037 -0.184 0.000 0.693 288 A CB 1.023 19.846 19.000 -0.295 0.000 1.272 288 A HN 0.771 nan 8.150 nan 0.000 0.402 289 I N 2.683 123.287 120.570 0.057 0.000 2.339 289 I HA 0.412 4.583 4.170 0.001 0.000 0.290 289 I C -0.773 175.411 176.117 0.112 0.000 0.994 289 I CA -0.292 61.086 61.300 0.131 0.000 1.191 289 I CB 1.299 39.392 38.000 0.154 0.000 1.343 289 I HN 0.490 nan 8.210 nan 0.000 0.458 290 L N 5.885 127.210 121.223 0.170 0.000 2.362 290 L HA 0.493 4.833 4.340 0.001 0.000 0.271 290 L C -0.906 176.115 176.870 0.252 0.000 1.002 290 L CA -0.972 53.965 54.840 0.161 0.000 0.818 290 L CB 1.678 43.794 42.059 0.095 0.000 1.298 290 L HN 0.468 nan 8.230 nan 0.000 0.420 291 H N 2.822 121.896 119.070 0.005 0.000 2.488 291 H HA 0.535 5.092 4.556 0.001 0.000 0.322 291 H C -0.925 174.388 175.328 -0.026 0.000 1.078 291 H CA -0.377 55.672 56.048 0.002 0.000 1.260 291 H CB 1.356 31.122 29.762 0.006 0.000 1.425 291 H HN 0.191 nan 8.280 nan 0.000 0.471 292 L N 4.461 125.701 121.223 0.027 0.000 2.305 292 L HA 0.355 4.695 4.340 0.001 0.000 0.284 292 L C -0.361 176.504 176.870 -0.009 0.000 1.013 292 L CA -0.430 54.393 54.840 -0.028 0.000 0.819 292 L CB 0.813 42.798 42.059 -0.123 0.000 1.227 292 L HN 0.603 nan 8.230 nan 0.000 0.417 293 N N 2.497 121.200 118.700 0.004 0.000 2.258 293 N HA 0.335 5.075 4.740 0.001 0.000 0.299 293 N C -0.838 174.669 175.510 -0.005 0.000 1.047 293 N CA -0.733 52.321 53.050 0.006 0.000 0.814 293 N CB 2.177 40.681 38.487 0.028 0.000 1.413 293 N HN 0.492 nan 8.380 nan 0.000 0.478 294 E N 0.789 120.981 120.200 -0.014 0.000 2.316 294 E HA 0.195 4.545 4.350 0.001 0.000 0.275 294 E C 0.350 176.946 176.600 -0.007 0.000 1.029 294 E CA -0.048 56.337 56.400 -0.025 0.000 0.871 294 E CB 0.798 30.474 29.700 -0.039 0.000 1.022 294 E HN 0.605 nan 8.360 nan 0.000 0.418 295 T N -0.363 114.189 114.554 -0.003 0.000 2.870 295 T HA 0.224 4.574 4.350 0.001 0.000 0.277 295 T C -0.189 174.528 174.700 0.027 0.000 1.000 295 T CA -0.836 61.285 62.100 0.035 0.000 0.982 295 T CB 0.762 69.665 68.868 0.057 0.000 1.249 295 T HN 0.479 nan 8.240 nan 0.000 0.589 296 H N 1.847 120.926 119.070 0.015 0.000 2.803 296 H HA 0.387 4.943 4.556 0.001 0.000 0.330 296 H C -2.314 173.008 175.328 -0.011 0.000 1.057 296 H CA -0.913 55.141 56.048 0.011 0.000 1.458 296 H CB 0.282 30.066 29.762 0.037 0.000 1.470 296 H HN 0.356 nan 8.280 nan 0.000 0.560 297 P HA 0.127 nan 4.420 nan 0.000 0.272 297 P C -1.158 175.855 177.300 -0.479 0.000 1.230 297 P CA -0.051 62.735 63.100 -0.524 0.000 0.788 297 P CB 0.538 31.841 31.700 -0.661 0.000 0.949 298 F N -1.792 117.686 119.950 -0.786 0.000 2.715 298 F HA 0.767 5.294 4.527 -0.000 0.000 0.318 298 F C -1.780 173.524 175.800 -0.827 0.000 1.141 298 F CA -1.236 56.368 58.000 -0.660 0.000 0.950 298 F CB 1.212 40.084 39.000 -0.214 0.000 1.374 298 F HN 0.228 nan 8.300 nan 0.000 0.477 299 W N 1.559 123.004 121.300 0.241 0.000 2.785 299 W HA 0.634 5.294 4.660 -0.000 0.000 0.333 299 W C -1.519 175.124 176.519 0.207 0.000 1.062 299 W CA -1.259 56.160 57.345 0.124 0.000 1.233 299 W CB 2.134 31.639 29.460 0.076 0.000 1.413 299 W HN 0.316 nan 8.180 nan 0.000 0.489 300 V N 4.096 124.210 119.914 0.333 0.000 2.432 300 V HA 0.184 4.305 4.120 0.001 0.000 0.275 300 V C 0.341 176.576 176.094 0.235 0.000 1.043 300 V CA -0.291 62.180 62.300 0.286 0.000 0.925 300 V CB 1.071 33.071 31.823 0.295 0.000 0.985 300 V HN 0.439 nan 8.190 nan 0.000 0.466 301 M N 5.011 124.726 119.600 0.192 0.000 2.261 301 M HA 0.345 4.825 4.480 0.001 0.000 0.349 301 M C 0.916 177.283 176.300 0.112 0.000 1.305 301 M CA 0.107 55.489 55.300 0.137 0.000 1.240 301 M CB 0.558 33.222 32.600 0.107 0.000 1.394 301 M HN 0.823 nan 8.290 nan 0.000 0.438 312 E N 0.947 121.195 120.200 0.081 0.000 2.201 312 E HA 0.480 4.830 4.350 0.001 0.000 0.272 312 E C 0.755 177.360 176.600 0.009 0.000 1.228 312 E CA 0.044 56.474 56.400 0.050 0.000 1.305 312 E CB 0.499 30.223 29.700 0.040 0.000 1.381 312 E HN 0.629 nan 8.360 nan 0.000 0.475 313 G N 2.157 110.963 108.800 0.011 0.000 2.638 313 G HA2 -0.219 3.741 3.960 0.001 0.000 0.269 313 G HA3 -0.219 3.741 3.960 0.001 0.000 0.269 313 G C 0.023 174.822 174.900 -0.169 0.000 1.141 313 G CA 0.286 45.321 45.100 -0.108 0.000 1.081 313 G HN 0.506 nan 8.290 nan 0.000 0.527 314 T N -1.790 112.727 114.554 -0.061 0.000 2.906 314 T HA 0.750 5.101 4.350 0.001 0.000 0.295 314 T C -0.387 174.309 174.700 -0.006 0.000 1.075 314 T CA -0.760 61.304 62.100 -0.059 0.000 1.005 314 T CB 1.930 70.758 68.868 -0.067 0.000 1.136 314 T HN 0.352 nan 8.240 nan 0.000 0.498 315 K N 2.263 122.659 120.400 -0.007 0.000 2.265 315 K HA 0.647 4.968 4.320 0.001 0.000 0.267 315 K C -1.185 175.461 176.600 0.075 0.000 0.994 315 K CA -0.813 55.487 56.287 0.021 0.000 0.860 315 K CB 2.015 34.496 32.500 -0.031 0.000 1.099 315 K HN 0.410 nan 8.250 nan 0.000 0.448 316 V N 3.763 123.755 119.914 0.129 0.000 2.417 316 V HA 0.228 4.348 4.120 0.001 0.000 0.291 316 V C -0.241 175.963 176.094 0.183 0.000 1.024 316 V CA -0.829 61.555 62.300 0.140 0.000 0.861 316 V CB 1.501 33.417 31.823 0.155 0.000 0.985 316 V HN 0.628 nan 8.190 nan 0.000 0.436 317 K N 4.329 124.818 120.400 0.148 0.000 2.227 317 K HA 0.488 4.809 4.320 0.001 0.000 0.280 317 K C 0.238 176.786 176.600 -0.086 0.000 1.041 317 K CA -0.459 55.841 56.287 0.022 0.000 0.905 317 K CB 1.031 33.598 32.500 0.111 0.000 1.068 317 K HN 0.636 nan 8.250 nan 0.000 0.470 318 L N 2.084 123.180 121.223 -0.212 0.000 2.316 318 L HA 0.103 4.443 4.340 0.001 0.000 0.207 318 L C 0.569 177.340 176.870 -0.164 0.000 1.070 318 L CA 0.099 54.850 54.840 -0.147 0.000 0.820 318 L CB 0.246 42.228 42.059 -0.128 0.000 0.992 318 L HN 0.783 nan 8.230 nan 0.000 0.466 319 S N -2.788 112.755 115.700 -0.261 0.000 2.703 319 S HA 0.147 4.617 4.470 0.001 0.000 0.273 319 S C 0.652 175.101 174.600 -0.252 0.000 1.178 319 S CA -0.062 58.021 58.200 -0.195 0.000 0.838 319 S CB 1.052 64.165 63.200 -0.144 0.000 1.178 319 S HN 0.068 nan 8.310 nan 0.000 0.494 320 S N 0.779 116.398 115.700 -0.136 0.000 2.420 320 S HA -0.094 4.376 4.470 0.001 0.000 0.237 320 S C 1.071 175.662 174.600 -0.015 0.000 1.023 320 S CA 1.081 59.243 58.200 -0.064 0.000 0.991 320 S CB -0.567 62.596 63.200 -0.061 0.000 0.792 320 S HN 0.664 nan 8.310 nan 0.000 0.488 321 K N 0.006 120.343 120.400 -0.104 0.000 2.440 321 K HA 0.288 4.609 4.320 0.001 0.000 0.207 321 K C -0.091 176.451 176.600 -0.097 0.000 1.112 321 K CA -0.034 56.260 56.287 0.012 0.000 1.036 321 K CB 0.854 33.352 32.500 -0.003 0.000 0.935 321 K HN 0.287 nan 8.250 nan 0.000 0.564 322 R N 0.506 120.780 120.500 -0.376 0.000 2.445 322 R HA 0.434 4.774 4.340 0.001 0.000 0.308 322 R C -1.163 174.756 176.300 -0.635 0.000 0.961 322 R CA -0.483 55.428 56.100 -0.316 0.000 0.862 322 R CB 1.096 31.290 30.300 -0.178 0.000 1.144 322 R HN -0.117 nan 8.270 nan 0.000 0.447 323 Y N 1.440 121.741 120.300 0.003 0.000 2.576 323 Y HA 0.526 5.076 4.550 0.000 0.000 0.346 323 Y C -0.379 175.526 175.900 0.008 0.000 1.018 323 Y CA -1.004 57.097 58.100 0.002 0.000 1.050 323 Y CB 1.910 40.362 38.460 -0.014 0.000 1.280 323 Y HN 0.210 nan 8.280 nan 0.000 0.474 324 L N 2.912 124.242 121.223 0.178 0.000 2.385 324 L HA 0.495 4.836 4.340 0.001 0.000 0.273 324 L C -1.560 175.387 176.870 0.129 0.000 0.990 324 L CA -1.014 53.904 54.840 0.130 0.000 0.821 324 L CB 2.118 44.254 42.059 0.128 0.000 1.279 324 L HN 0.482 nan 8.230 nan 0.000 0.412 325 L N 3.735 125.012 121.223 0.091 0.000 2.296 325 L HA 0.560 4.901 4.340 0.001 0.000 0.286 325 L C 0.081 177.001 176.870 0.084 0.000 1.023 325 L CA 0.150 55.033 54.840 0.072 0.000 0.812 325 L CB 1.811 43.893 42.059 0.038 0.000 1.223 325 L HN 0.644 nan 8.230 nan 0.000 0.421 326 T N 3.389 118.009 114.554 0.109 0.000 2.824 326 T HA 0.727 5.078 4.350 0.001 0.000 0.280 326 T C -0.353 174.383 174.700 0.061 0.000 0.995 326 T CA -0.684 61.473 62.100 0.095 0.000 1.009 326 T CB 1.152 70.162 68.868 0.236 0.000 0.955 326 T HN 0.541 nan 8.240 nan 0.000 0.452 327 L N 2.447 123.668 121.223 -0.003 0.000 2.371 327 L HA 0.548 4.889 4.340 0.001 0.000 0.262 327 L C 0.071 176.913 176.870 -0.046 0.000 1.006 327 L CA -1.433 53.421 54.840 0.024 0.000 0.818 327 L CB 2.130 44.213 42.059 0.039 0.000 1.354 327 L HN 0.583 nan 8.230 nan 0.000 0.415 328 L N 1.094 122.315 121.223 -0.003 0.000 2.473 328 L HA 0.190 4.530 4.340 0.001 0.000 0.265 328 L C -0.081 176.760 176.870 -0.050 0.000 1.243 328 L CA 0.366 55.189 54.840 -0.028 0.000 0.822 328 L CB 0.531 42.600 42.059 0.017 0.000 1.101 328 L HN 0.642 nan 8.230 nan 0.000 0.507 341 T N 7.417 122.090 114.554 0.198 0.000 2.738 341 T HA 0.432 4.782 4.350 0.001 0.000 0.298 341 T C -2.508 172.259 174.700 0.113 0.000 0.962 341 T CA -1.221 60.968 62.100 0.149 0.000 0.972 341 T CB 1.514 70.448 68.868 0.109 0.000 0.928 341 T HN 0.428 nan 8.240 nan 0.000 0.474 342 P HA 0.319 nan 4.420 nan 0.000 0.276 342 P C -0.804 176.259 177.300 -0.395 0.000 1.230 342 P CA -0.495 62.442 63.100 -0.272 0.000 0.776 342 P CB 0.699 32.350 31.700 -0.082 0.000 0.888 343 I N 2.695 122.824 120.570 -0.734 0.000 2.569 343 I HA 0.368 4.538 4.170 0.001 0.000 0.296 343 I C 0.541 176.211 176.117 -0.745 0.000 1.028 343 I CA -0.875 59.970 61.300 -0.759 0.000 1.082 343 I CB 1.849 39.096 38.000 -1.255 0.000 1.264 343 I HN 0.321 nan 8.210 nan 0.000 0.429 344 K N 7.436 127.563 120.400 -0.454 0.000 2.414 344 K HA 0.449 4.769 4.320 0.001 0.000 0.251 344 K C -2.624 173.837 176.600 -0.232 0.000 1.037 344 K CA -1.445 54.646 56.287 -0.327 0.000 0.980 344 K CB 1.392 33.770 32.500 -0.204 0.000 1.280 344 K HN 0.273 nan 8.250 nan 0.000 0.451 345 P HA 0.194 nan 4.420 nan 0.000 0.282 345 P C -1.248 176.037 177.300 -0.024 0.000 1.249 345 P CA -0.775 62.294 63.100 -0.052 0.000 0.806 345 P CB 1.300 33.049 31.700 0.082 0.000 0.984 346 L N 1.633 122.859 121.223 0.006 0.000 2.376 346 L HA 0.467 4.808 4.340 0.001 0.000 0.275 346 L C -0.113 176.772 176.870 0.024 0.000 0.987 346 L CA -0.451 54.388 54.840 -0.003 0.000 0.828 346 L CB 1.837 43.880 42.059 -0.026 0.000 1.249 346 L HN 0.319 nan 8.230 nan 0.000 0.409 347 S N 3.794 119.510 115.700 0.025 0.000 2.548 347 S HA 0.682 5.152 4.470 0.001 0.000 0.277 347 S C -0.710 173.913 174.600 0.038 0.000 1.315 347 S CA -0.390 57.835 58.200 0.041 0.000 1.050 347 S CB 0.504 63.727 63.200 0.037 0.000 0.918 347 S HN 0.490 nan 8.310 nan 0.000 0.497 348 V N 5.642 125.599 119.914 0.071 0.000 2.462 348 V HA 0.429 4.550 4.120 0.001 0.000 0.288 348 V C -0.313 175.864 176.094 0.139 0.000 1.020 348 V CA -0.706 61.638 62.300 0.074 0.000 0.857 348 V CB 1.336 33.190 31.823 0.051 0.000 1.013 348 V HN 0.935 nan 8.190 nan 0.000 0.431 349 E N 5.039 125.298 120.200 0.099 0.000 2.171 349 E HA 0.574 4.924 4.350 0.001 0.000 0.271 349 E C -1.047 175.584 176.600 0.051 0.000 0.916 349 E CA -0.777 55.663 56.400 0.066 0.000 0.774 349 E CB 1.635 31.324 29.700 -0.018 0.000 1.128 349 E HN 0.685 nan 8.360 nan 0.000 0.403 350 I N 6.326 126.937 120.570 0.068 0.000 2.308 350 I HA 0.053 4.223 4.170 0.001 0.000 0.293 350 I C 1.273 177.354 176.117 -0.061 0.000 1.078 350 I CA -0.370 60.929 61.300 -0.001 0.000 1.292 350 I CB 0.966 38.970 38.000 0.006 0.000 1.423 350 I HN 0.554 nan 8.210 nan 0.000 0.493 351 V N 1.929 121.791 119.914 -0.088 0.000 3.174 351 V HA 0.173 4.294 4.120 0.001 0.000 0.254 351 V C 0.707 176.753 176.094 -0.081 0.000 1.120 351 V CA 0.505 62.733 62.300 -0.120 0.000 1.114 351 V CB 0.411 32.102 31.823 -0.220 0.000 0.756 351 V HN 0.667 nan 8.190 nan 0.000 0.467 352 S N 0.253 115.895 115.700 -0.096 0.000 2.542 352 S HA 0.580 5.051 4.470 0.001 0.000 0.276 352 S C -1.797 172.619 174.600 -0.306 0.000 1.148 352 S CA -0.018 58.112 58.200 -0.117 0.000 0.886 352 S CB 1.822 65.030 63.200 0.013 0.000 1.109 352 S HN 0.964 nan 8.310 nan 0.000 0.458 353 D N 0.852 120.977 120.400 -0.459 0.000 2.639 353 D HA 0.429 5.070 4.640 0.001 0.000 0.271 353 D C -0.772 175.122 176.300 -0.675 0.000 1.254 353 D CA -0.726 52.747 54.000 -0.879 0.000 0.810 353 D CB 0.506 40.487 40.800 -1.366 0.000 1.351 353 D HN 0.368 nan 8.370 nan 0.000 0.427 354 N N -0.183 118.085 118.700 -0.720 0.000 2.480 354 N HA 0.151 4.891 4.740 0.001 0.000 0.281 354 N C -1.234 174.295 175.510 0.032 0.000 1.381 354 N CA -0.628 52.264 53.050 -0.262 0.000 0.903 354 N CB -0.025 38.352 38.487 -0.184 0.000 1.274 354 N HN 0.350 nan 8.380 nan 0.000 0.505 355 W N 1.829 123.080 121.300 -0.082 0.000 2.218 355 W HA 0.350 5.011 4.660 0.001 0.000 0.326 355 W C 1.057 177.637 176.519 0.101 0.000 1.276 355 W CA -0.995 56.346 57.345 -0.006 0.000 1.210 355 W CB 0.086 29.498 29.460 -0.080 0.000 1.143 355 W HN 0.024 nan 8.180 nan 0.000 0.563 356 T N -1.058 113.681 114.554 0.308 0.000 2.856 356 T HA 0.102 4.453 4.350 0.001 0.000 0.306 356 T C 1.267 176.144 174.700 0.294 0.000 1.062 356 T CA 0.066 62.302 62.100 0.228 0.000 1.083 356 T CB 0.934 69.891 68.868 0.149 0.000 0.984 356 T HN 0.387 nan 8.240 nan 0.000 0.542 357 S N 0.699 116.525 115.700 0.210 0.000 2.481 357 S HA -0.070 4.400 4.470 0.001 0.000 0.231 357 S C 1.403 176.115 174.600 0.186 0.000 0.996 357 S CA 0.492 58.807 58.200 0.191 0.000 0.942 357 S CB -0.495 62.745 63.200 0.067 0.000 0.768 357 S HN 0.826 nan 8.310 nan 0.000 0.520 358 E N 2.236 122.528 120.200 0.154 0.000 2.152 358 E HA -0.100 4.251 4.350 0.001 0.000 0.192 358 E C 2.034 178.735 176.600 0.167 0.000 0.983 358 E CA 1.354 57.832 56.400 0.130 0.000 0.818 358 E CB -0.245 29.514 29.700 0.099 0.000 0.758 358 E HN 0.975 nan 8.360 nan 0.000 0.467 359 E N -0.737 119.566 120.200 0.172 0.000 2.447 359 E HA -0.073 4.278 4.350 0.001 0.000 0.195 359 E C 1.428 178.082 176.600 0.090 0.000 1.028 359 E CA -0.103 56.372 56.400 0.126 0.000 0.876 359 E CB -0.330 29.373 29.700 0.006 0.000 0.885 359 E HN 0.280 nan 8.360 nan 0.000 0.500 360 Y N 0.862 121.222 120.300 0.100 0.000 2.081 360 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 360 Y C 2.215 178.180 175.900 0.110 0.000 1.163 360 Y CA 2.311 60.519 58.100 0.180 0.000 1.135 360 Y CB -0.276 38.341 38.460 0.263 0.000 0.970 360 Y HN 0.198 nan 8.280 nan 0.000 0.498 361 Y N -0.216 120.192 120.300 0.180 0.000 2.181 361 Y HA -0.285 4.265 4.550 -0.000 0.000 0.288 361 Y C 2.579 178.472 175.900 -0.012 0.000 1.146 361 Y CA 2.127 60.268 58.100 0.068 0.000 1.164 361 Y CB -0.710 37.731 38.460 -0.032 0.000 0.982 361 Y HN 0.211 nan 8.280 nan 0.000 0.515 362 H N -0.069 118.999 119.070 -0.004 0.000 2.321 362 H HA -0.136 4.420 4.556 0.000 0.000 0.300 362 H C 1.854 177.001 175.328 -0.303 0.000 1.087 362 H CA 1.656 57.624 56.048 -0.134 0.000 1.319 362 H CB -0.484 29.237 29.762 -0.068 0.000 1.379 362 H HN 0.379 nan 8.280 nan 0.000 0.501 363 N N 0.425 118.893 118.700 -0.387 0.000 2.166 363 N HA -0.109 4.631 4.740 0.001 0.000 0.186 363 N C 2.196 177.317 175.510 -0.649 0.000 1.019 363 N CA 0.660 53.203 53.050 -0.844 0.000 0.856 363 N CB -0.554 36.720 38.487 -2.021 0.000 0.993 363 N HN 0.093 nan 8.380 nan 0.000 0.426 364 V N 1.290 120.928 119.914 -0.460 0.000 2.295 364 V HA -0.229 3.891 4.120 0.001 0.000 0.246 364 V C 2.152 177.991 176.094 -0.424 0.000 1.049 364 V CA 1.522 63.612 62.300 -0.351 0.000 1.024 364 V CB -0.597 30.998 31.823 -0.380 0.000 0.648 364 V HN 0.425 nan 8.190 nan 0.000 0.447 365 H N 0.115 118.951 119.070 -0.390 0.000 2.387 365 H HA -0.116 4.441 4.556 0.001 0.000 0.299 365 H C 2.440 177.631 175.328 -0.227 0.000 1.090 365 H CA 1.809 57.663 56.048 -0.324 0.000 1.332 365 H CB 0.074 29.637 29.762 -0.332 0.000 1.386 365 H HN 0.581 nan 8.280 nan 0.000 0.516 366 E N 0.358 120.500 120.200 -0.096 0.000 2.072 366 E HA -0.120 4.231 4.350 0.001 0.000 0.191 366 E C 2.356 178.916 176.600 -0.065 0.000 0.985 366 E CA 1.188 57.543 56.400 -0.074 0.000 0.801 366 E CB -0.077 29.566 29.700 -0.096 0.000 0.750 366 E HN 0.499 nan 8.360 nan 0.000 0.452 367 I N -1.021 119.501 120.570 -0.081 0.000 2.315 367 I HA -0.201 3.969 4.170 0.001 0.000 0.248 367 I C 2.130 178.217 176.117 -0.050 0.000 1.117 367 I CA 1.367 62.669 61.300 0.002 0.000 1.404 367 I CB -0.351 37.722 38.000 0.121 0.000 1.071 367 I HN -0.037 nan 8.210 nan 0.000 0.419 368 L N 0.589 121.728 121.223 -0.140 0.000 2.109 368 L HA -0.111 4.229 4.340 0.001 0.000 0.207 368 L C 2.232 179.008 176.870 -0.156 0.000 1.086 368 L CA 1.182 55.928 54.840 -0.156 0.000 0.760 368 L CB -0.841 41.080 42.059 -0.230 0.000 0.910 368 L HN 0.255 nan 8.230 nan 0.000 0.437 369 D N -0.007 120.273 120.400 -0.201 0.000 2.117 369 D HA -0.231 4.410 4.640 0.001 0.000 0.197 369 D C 1.974 177.915 176.300 -0.599 0.000 0.987 369 D CA 1.182 54.937 54.000 -0.408 0.000 0.829 369 D CB -0.003 40.583 40.800 -0.356 0.000 0.961 369 D HN 0.364 nan 8.370 nan 0.000 0.460 370 E N 0.413 120.478 120.200 -0.224 0.000 2.058 370 E HA -0.173 4.178 4.350 0.001 0.000 0.194 370 E C 2.238 178.833 176.600 -0.009 0.000 0.997 370 E CA 0.838 57.236 56.400 -0.004 0.000 0.801 370 E CB -0.138 29.618 29.700 0.094 0.000 0.746 370 E HN 0.238 nan 8.360 nan 0.000 0.450 371 I N 0.202 120.757 120.570 -0.025 0.000 2.226 371 I HA -0.270 3.900 4.170 0.001 0.000 0.245 371 I C 2.352 178.437 176.117 -0.052 0.000 1.100 371 I CA 1.279 62.561 61.300 -0.030 0.000 1.374 371 I CB -0.404 37.535 38.000 -0.102 0.000 1.057 371 I HN 0.277 nan 8.210 nan 0.000 0.413 372 Y N 1.167 121.345 120.300 -0.203 0.000 2.114 372 Y HA -0.345 4.205 4.550 0.001 0.000 0.284 372 Y C 2.446 178.297 175.900 -0.081 0.000 1.143 372 Y CA 1.632 59.622 58.100 -0.184 0.000 1.135 372 Y CB -0.608 37.693 38.460 -0.267 0.000 0.980 372 Y HN 0.069 nan 8.280 nan 0.000 0.499 373 Y N 0.235 120.488 120.300 -0.078 0.000 2.128 373 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 373 Y C 2.469 178.270 175.900 -0.165 0.000 1.154 373 Y CA 1.458 59.471 58.100 -0.147 0.000 1.149 373 Y CB -1.300 37.160 38.460 0.001 0.000 0.976 373 Y HN 0.163 nan 8.280 nan 0.000 0.505 374 L N -0.184 121.047 121.223 0.012 0.000 2.275 374 L HA -0.169 4.171 4.340 0.001 0.000 0.215 374 L C 2.348 179.118 176.870 -0.166 0.000 1.119 374 L CA 1.466 56.246 54.840 -0.101 0.000 0.790 374 L CB -0.725 41.248 42.059 -0.143 0.000 0.919 374 L HN 0.296 nan 8.230 nan 0.000 0.443 375 S N -1.149 114.448 115.700 -0.173 0.000 2.515 375 S HA -0.048 4.422 4.470 0.001 0.000 0.231 375 S C 1.692 176.208 174.600 -0.140 0.000 0.987 375 S CA 0.336 58.431 58.200 -0.174 0.000 0.936 375 S CB -0.066 63.033 63.200 -0.169 0.000 0.766 375 S HN 0.270 nan 8.310 nan 0.000 0.528 376 K N 0.474 120.799 120.400 -0.124 0.000 2.404 376 K HA 0.322 4.643 4.320 0.001 0.000 0.194 376 K C 0.296 177.017 176.600 0.202 0.000 1.023 376 K CA -0.003 56.298 56.287 0.023 0.000 1.094 376 K CB -0.231 32.255 32.500 -0.022 0.000 0.841 376 K HN 0.501 nan 8.250 nan 0.000 0.523 377 M N 2.197 121.835 119.600 0.062 0.000 2.084 377 M HA 0.228 4.708 4.480 0.001 0.000 0.351 377 M C -1.256 175.000 176.300 -0.073 0.000 1.240 377 M CA -0.420 54.887 55.300 0.013 0.000 1.083 377 M CB 0.342 32.846 32.600 -0.160 0.000 1.593 377 M HN -0.047 nan 8.290 nan 0.000 0.463 378 N N 4.469 123.227 118.700 0.097 0.000 2.578 378 N HA 0.273 5.014 4.740 0.001 0.000 0.282 378 N C -1.658 174.078 175.510 0.378 0.000 1.119 378 N CA -0.315 52.847 53.050 0.185 0.000 0.948 378 N CB 0.740 39.356 38.487 0.215 0.000 1.546 378 N HN 0.681 nan 8.380 nan 0.000 0.525 379 W N 2.596 124.003 121.300 0.178 0.000 3.123 379 W HA 0.406 5.066 4.660 0.000 0.000 0.383 379 W C 1.452 177.919 176.519 -0.086 0.000 1.102 379 W CA -0.414 56.872 57.345 -0.097 0.000 1.865 379 W CB -0.207 29.103 29.460 -0.251 0.000 1.111 379 W HN 0.593 nan 8.180 nan 0.000 0.621 380 R N 0.217 120.853 120.500 0.228 0.000 2.235 380 R HA 0.191 4.531 4.340 0.001 0.000 0.213 380 R C 0.924 177.277 176.300 0.089 0.000 1.059 380 R CA 1.186 57.357 56.100 0.119 0.000 0.997 380 R CB 0.066 30.450 30.300 0.139 0.000 0.884 380 R HN 0.127 nan 8.270 nan 0.000 0.462 381 G N -2.746 106.140 108.800 0.145 0.000 2.322 381 G HA2 0.078 4.038 3.960 0.001 0.000 0.295 381 G HA3 0.078 4.038 3.960 0.001 0.000 0.295 381 G C -0.527 174.535 174.900 0.271 0.000 1.369 381 G CA -0.863 44.312 45.100 0.125 0.000 0.821 381 G HN -0.045 nan 8.290 nan 0.000 0.536 382 F N 0.457 120.627 119.950 0.367 0.000 2.186 382 F HA 0.145 4.672 4.527 0.001 0.000 0.299 382 F C 2.112 178.037 175.800 0.210 0.000 1.090 382 F CA 0.876 59.061 58.000 0.309 0.000 1.307 382 F CB 0.131 39.239 39.000 0.180 0.000 1.019 382 F HN -0.062 nan 8.300 nan 0.000 0.489 383 R N 1.032 121.755 120.500 0.371 0.000 2.316 383 R HA 0.130 4.470 4.340 0.001 0.000 0.314 383 R C 0.455 176.892 176.300 0.228 0.000 1.069 383 R CA -0.138 56.116 56.100 0.256 0.000 0.959 383 R CB 0.853 31.280 30.300 0.211 0.000 0.987 383 R HN 0.015 nan 8.270 nan 0.000 0.446 384 S N 1.308 117.129 115.700 0.202 0.000 2.563 384 S HA -0.043 4.428 4.470 0.001 0.000 0.284 384 S C 1.211 175.879 174.600 0.115 0.000 1.331 384 S CA -0.077 58.226 58.200 0.171 0.000 1.047 384 S CB 0.628 63.917 63.200 0.148 0.000 0.859 384 S HN 0.594 nan 8.310 nan 0.000 0.514 385 R N 2.346 122.896 120.500 0.085 0.000 2.308 385 R HA 0.240 4.581 4.340 0.001 0.000 0.202 385 R C 0.251 176.555 176.300 0.008 0.000 0.898 385 R CA 0.671 56.801 56.100 0.051 0.000 1.046 385 R CB -0.476 29.853 30.300 0.049 0.000 1.026 385 R HN 0.825 nan 8.270 nan 0.000 0.512 386 N N -0.246 118.451 118.700 -0.005 0.000 2.710 386 N HA -0.234 4.506 4.740 0.001 0.000 0.249 386 N C -1.511 173.964 175.510 -0.058 0.000 1.059 386 N CA 1.253 54.281 53.050 -0.038 0.000 0.720 386 N CB -1.058 37.416 38.487 -0.022 0.000 0.983 386 N HN 0.237 nan 8.380 nan 0.000 0.544 387 L N -0.785 120.396 121.223 -0.071 0.000 2.436 387 L HA 0.593 4.934 4.340 0.001 0.000 0.268 387 L C -2.398 174.388 176.870 -0.140 0.000 0.974 387 L CA -1.807 52.977 54.840 -0.093 0.000 0.826 387 L CB 1.883 43.895 42.059 -0.077 0.000 1.291 387 L HN -0.229 nan 8.230 nan 0.000 0.406 388 P HA -0.026 nan 4.420 nan 0.000 0.264 388 P C 0.888 177.997 177.300 -0.318 0.000 1.183 388 P CA 0.171 63.148 63.100 -0.205 0.000 0.763 388 P CB 0.772 32.377 31.700 -0.159 0.000 0.807 389 V N 3.538 123.164 119.914 -0.480 0.000 2.469 389 V HA -0.248 3.872 4.120 0.001 0.000 0.251 389 V C 1.967 177.563 176.094 -0.830 0.000 1.064 389 V CA 2.934 64.742 62.300 -0.819 0.000 1.066 389 V CB -1.355 29.877 31.823 -0.985 0.000 0.667 389 V HN 0.763 nan 8.190 nan 0.000 0.461 390 T N -3.356 110.747 114.554 -0.752 0.000 3.051 390 T HA -0.064 4.286 4.350 0.001 0.000 0.269 390 T C 1.463 176.064 174.700 -0.166 0.000 1.127 390 T CA 1.477 63.274 62.100 -0.504 0.000 1.107 390 T CB 0.163 68.876 68.868 -0.259 0.000 0.898 390 T HN 0.355 nan 8.240 nan 0.000 0.517 391 V N 0.817 120.615 119.914 -0.193 0.000 3.151 391 V HA 0.168 4.289 4.120 0.001 0.000 0.241 391 V C 2.561 178.554 176.094 -0.169 0.000 1.173 391 V CA 0.639 62.859 62.300 -0.132 0.000 1.154 391 V CB -0.143 31.620 31.823 -0.100 0.000 0.898 391 V HN 0.370 nan 8.190 nan 0.000 0.473 392 N N 0.297 118.884 118.700 -0.189 0.000 2.106 392 N HA -0.164 4.577 4.740 0.001 0.000 0.188 392 N C 1.831 177.318 175.510 -0.038 0.000 1.029 392 N CA 1.808 54.790 53.050 -0.113 0.000 0.848 392 N CB -0.272 38.143 38.487 -0.119 0.000 1.007 392 N HN 0.394 nan 8.380 nan 0.000 0.423 393 Y N 0.533 120.685 120.300 -0.247 0.000 2.145 393 Y HA 0.026 4.577 4.550 0.001 0.000 0.286 393 Y C -0.561 174.915 175.900 -0.706 0.000 1.145 393 Y CA 0.463 58.282 58.100 -0.468 0.000 1.148 393 Y CB -1.858 36.389 38.460 -0.354 0.000 0.981 393 Y HN 0.217 nan 8.280 nan 0.000 0.507 394 P HA -0.206 nan 4.420 nan 0.000 0.216 394 P C 1.413 178.435 177.300 -0.463 0.000 1.154 394 P CA 2.437 65.078 63.100 -0.766 0.000 0.865 394 P CB -0.055 30.825 31.700 -1.366 0.000 0.789 395 K N -0.893 119.335 120.400 -0.286 0.000 2.097 395 K HA -0.078 4.243 4.320 0.001 0.000 0.206 395 K C 2.080 178.634 176.600 -0.077 0.000 1.049 395 K CA 1.059 57.270 56.287 -0.126 0.000 0.933 395 K CB -0.639 31.814 32.500 -0.077 0.000 0.717 395 K HN 0.172 nan 8.250 nan 0.000 0.442 396 L N 0.534 121.679 121.223 -0.129 0.000 2.046 396 L HA -0.191 4.149 4.340 0.001 0.000 0.208 396 L C 2.333 179.148 176.870 -0.091 0.000 1.077 396 L CA 0.924 55.716 54.840 -0.079 0.000 0.747 396 L CB -0.513 41.510 42.059 -0.059 0.000 0.896 396 L HN -0.010 nan 8.230 nan 0.000 0.432 397 V N 0.159 119.912 119.914 -0.269 0.000 2.332 397 V HA -0.312 3.808 4.120 0.001 0.000 0.248 397 V C 2.753 178.901 176.094 0.090 0.000 1.055 397 V CA 1.877 64.076 62.300 -0.168 0.000 1.038 397 V CB -0.880 30.786 31.823 -0.262 0.000 0.651 397 V HN 0.493 nan 8.190 nan 0.000 0.450 398 A N 0.449 123.394 122.820 0.208 0.000 1.902 398 A HA -0.078 4.243 4.320 0.001 0.000 0.217 398 A C 2.438 180.134 177.584 0.186 0.000 1.181 398 A CA 1.851 54.124 52.037 0.393 0.000 0.623 398 A CB -1.232 17.971 19.000 0.338 0.000 0.818 398 A HN 0.530 nan 8.150 nan 0.000 0.443 399 G N 0.034 108.915 108.800 0.136 0.000 2.442 399 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 399 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 399 G C 1.502 176.506 174.900 0.173 0.000 1.141 399 G CA 1.258 46.443 45.100 0.142 0.000 0.763 399 G HN 0.499 nan 8.290 nan 0.000 0.554 400 I N 0.490 121.187 120.570 0.212 0.000 2.235 400 I HA -0.059 4.112 4.170 0.001 0.000 0.241 400 I C 2.496 178.680 176.117 0.112 0.000 1.085 400 I CA 0.235 61.711 61.300 0.294 0.000 1.378 400 I CB -0.180 38.056 38.000 0.393 0.000 1.076 400 I HN 0.008 nan 8.210 nan 0.000 0.415 401 I N 1.527 122.094 120.570 -0.004 0.000 2.151 401 I HA -0.327 3.844 4.170 0.001 0.000 0.243 401 I C 2.834 178.871 176.117 -0.134 0.000 1.080 401 I CA 1.921 63.106 61.300 -0.192 0.000 1.339 401 I CB -1.783 35.794 38.000 -0.705 0.000 1.039 401 I HN 0.207 nan 8.210 nan 0.000 0.409 402 A N 0.591 123.368 122.820 -0.071 0.000 1.877 402 A HA -0.229 4.091 4.320 0.001 0.000 0.216 402 A C 2.193 179.687 177.584 -0.150 0.000 1.186 402 A CA 2.292 54.294 52.037 -0.059 0.000 0.620 402 A CB -1.037 17.965 19.000 0.004 0.000 0.822 402 A HN 0.520 nan 8.150 nan 0.000 0.443 403 N N -0.375 118.179 118.700 -0.243 0.000 2.300 403 N HA -0.046 4.694 4.740 0.001 0.000 0.179 403 N C 1.631 176.949 175.510 -0.320 0.000 1.016 403 N CA 1.259 54.030 53.050 -0.465 0.000 0.876 403 N CB -0.162 37.591 38.487 -1.222 0.000 0.979 403 N HN 0.436 nan 8.380 nan 0.000 0.432 404 V N -0.669 119.144 119.914 -0.168 0.000 2.626 404 V HA -0.154 3.967 4.120 0.001 0.000 0.252 404 V C 1.776 177.857 176.094 -0.022 0.000 1.067 404 V CA 1.592 63.906 62.300 0.024 0.000 1.081 404 V CB -0.612 31.270 31.823 0.098 0.000 0.686 404 V HN 0.372 nan 8.190 nan 0.000 0.468 405 N N 0.945 119.595 118.700 -0.083 0.000 2.135 405 N HA -0.202 4.539 4.740 0.001 0.000 0.186 405 N C 2.244 177.668 175.510 -0.144 0.000 1.027 405 N CA 1.544 54.536 53.050 -0.097 0.000 0.849 405 N CB -0.215 38.217 38.487 -0.093 0.000 1.002 405 N HN 0.553 nan 8.380 nan 0.000 0.425 406 R N -0.531 119.827 120.500 -0.237 0.000 2.120 406 R HA -0.138 4.202 4.340 0.001 0.000 0.234 406 R C 0.632 176.644 176.300 -0.480 0.000 1.123 406 R CA 1.359 57.209 56.100 -0.417 0.000 0.975 406 R CB -0.052 29.865 30.300 -0.639 0.000 0.866 406 R HN 0.336 nan 8.270 nan 0.000 0.446 407 Y N -0.962 119.291 120.300 -0.078 0.000 2.555 407 Y HA 0.325 4.876 4.550 0.001 0.000 0.259 407 Y C 0.955 176.827 175.900 -0.046 0.000 1.179 407 Y CA 0.152 58.233 58.100 -0.033 0.000 1.230 407 Y CB 1.034 39.512 38.460 0.029 0.000 1.146 407 Y HN 0.276 nan 8.280 nan 0.000 0.526 408 G N 0.740 109.553 108.800 0.021 0.000 2.246 408 G HA2 -0.208 3.752 3.960 0.001 0.000 0.273 408 G HA3 -0.208 3.752 3.960 0.001 0.000 0.273 408 G C 0.696 175.548 174.900 -0.080 0.000 1.055 408 G CA 0.060 45.131 45.100 -0.048 0.000 0.851 408 G HN 0.720 nan 8.290 nan 0.000 0.500 409 G N -1.403 107.396 108.800 -0.002 0.000 2.563 409 G HA2 0.531 4.491 3.960 0.001 0.000 0.283 409 G HA3 0.531 4.491 3.960 0.001 0.000 0.283 409 G C 0.012 174.919 174.900 0.011 0.000 1.309 409 G CA -0.999 44.124 45.100 0.038 0.000 1.022 409 G HN 0.348 nan 8.290 nan 0.000 0.501 410 Y N 0.564 120.873 120.300 0.015 0.000 2.442 410 Y HA 0.251 4.802 4.550 0.001 0.000 0.330 410 Y C -1.540 174.351 175.900 -0.014 0.000 1.129 410 Y CA -1.280 56.832 58.100 0.021 0.000 1.365 410 Y CB 0.789 39.302 38.460 0.089 0.000 1.233 410 Y HN 0.229 nan 8.280 nan 0.000 0.529 411 P HA 0.044 nan 4.420 nan 0.000 0.275 411 P C -0.363 176.929 177.300 -0.014 0.000 1.228 411 P CA -0.122 62.990 63.100 0.020 0.000 0.786 411 P CB 0.695 32.392 31.700 -0.005 0.000 0.927 420 L N 1.548 122.672 121.223 -0.165 0.000 2.131 420 L HA -0.021 4.319 4.340 0.001 0.000 0.210 420 L C 2.681 179.511 176.870 -0.066 0.000 1.092 420 L CA 1.728 56.488 54.840 -0.133 0.000 0.759 420 L CB -0.675 41.172 42.059 -0.353 0.000 0.903 420 L HN 0.421 nan 8.230 nan 0.000 0.435 421 Q N -0.560 119.058 119.800 -0.303 0.000 2.364 421 Q HA -0.126 4.214 4.340 0.001 0.000 0.207 421 Q C 1.606 177.186 176.000 -0.700 0.000 0.970 421 Q CA 1.771 57.184 55.803 -0.649 0.000 0.888 421 Q CB -0.015 28.010 28.738 -1.188 0.000 0.951 421 Q HN 0.614 nan 8.270 nan 0.000 0.469 422 T N -3.409 110.895 114.554 -0.416 0.000 3.043 422 T HA 0.225 4.575 4.350 0.001 0.000 0.272 422 T C 0.240 174.871 174.700 -0.115 0.000 0.990 422 T CA -0.537 61.409 62.100 -0.257 0.000 0.897 422 T CB 0.354 69.111 68.868 -0.186 0.000 1.111 422 T HN -0.041 nan 8.240 nan 0.000 0.529 423 N N 2.316 120.961 118.700 -0.091 0.000 2.229 423 N HA 0.371 5.111 4.740 0.001 0.000 0.298 423 N C -3.163 172.219 175.510 -0.213 0.000 1.114 423 N CA -1.591 51.397 53.050 -0.104 0.000 0.776 423 N CB 2.632 41.061 38.487 -0.097 0.000 1.501 423 N HN -0.026 nan 8.380 nan 0.000 0.474 424 P HA 0.106 nan 4.420 nan 0.000 0.225 424 P C 1.072 177.628 177.300 -1.241 0.000 1.813 424 P CA -0.391 61.962 63.100 -1.245 0.000 1.013 424 P CB -0.765 30.405 31.700 -0.882 0.000 1.961 425 W N 1.217 122.035 121.300 -0.804 0.000 2.468 425 W HA -0.134 4.527 4.660 0.001 0.000 0.262 425 W C 0.438 176.745 176.519 -0.354 0.000 1.241 425 W CA 0.104 57.192 57.345 -0.428 0.000 1.232 425 W CB -1.670 27.659 29.460 -0.219 0.000 1.124 425 W HN 0.076 nan 8.180 nan 0.000 0.597 426 F N 0.229 119.782 119.950 -0.661 0.000 2.797 426 F HA 0.397 4.925 4.527 0.000 0.000 0.302 426 F C 1.136 176.749 175.800 -0.312 0.000 1.130 426 F CA -1.096 56.547 58.000 -0.595 0.000 1.387 426 F CB -1.483 36.885 39.000 -1.053 0.000 1.107 426 F HN -0.327 nan 8.300 nan 0.000 0.577 427 L N 0.000 121.020 121.223 -0.339 0.000 2.949 427 L HA 0.000 4.340 4.340 0.001 0.000 0.249 427 L CA 0.000 54.751 54.840 -0.148 0.000 0.813 427 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 427 L HN 0.000 nan 8.230 nan 0.000 0.502