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 1j79_1_B DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAPHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANAXXXXS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFQ RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.566 174.600 -0.056 0.000 1.055 4 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 5 Q N 2.283 122.035 119.800 -0.079 0.000 2.310 5 Q HA 0.277 4.617 4.340 -0.001 0.000 0.315 5 Q C -0.205 175.843 176.000 0.080 0.000 1.081 5 Q CA 0.588 56.393 55.803 0.004 0.000 0.981 5 Q CB 0.584 29.332 28.738 0.016 0.000 1.184 5 Q HN 0.557 nan 8.270 nan 0.000 0.389 6 V N 2.236 122.264 119.914 0.190 0.000 2.588 6 V HA 0.597 4.717 4.120 -0.001 0.000 0.304 6 V C -0.817 175.442 176.094 0.274 0.000 1.042 6 V CA -0.980 61.468 62.300 0.247 0.000 0.877 6 V CB 1.679 33.582 31.823 0.134 0.000 0.996 6 V HN 0.661 nan 8.190 nan 0.000 0.425 7 L N 3.893 125.290 121.223 0.290 0.000 2.296 7 L HA 0.612 4.952 4.340 -0.001 0.000 0.286 7 L C -0.032 176.905 176.870 0.112 0.000 1.023 7 L CA -0.502 54.412 54.840 0.124 0.000 0.812 7 L CB 1.842 43.838 42.059 -0.104 0.000 1.223 7 L HN 0.783 nan 8.230 nan 0.000 0.421 8 K N 5.828 126.283 120.400 0.091 0.000 2.293 8 K HA 0.607 4.927 4.320 -0.001 0.000 0.267 8 K C -0.923 175.744 176.600 0.111 0.000 1.010 8 K CA -0.467 55.874 56.287 0.090 0.000 0.875 8 K CB 1.177 33.703 32.500 0.042 0.000 1.106 8 K HN 0.591 nan 8.250 nan 0.000 0.450 9 I N -0.175 120.484 120.570 0.148 0.000 3.042 9 I HA 0.527 4.697 4.170 -0.001 0.000 0.310 9 I C -0.568 175.689 176.117 0.233 0.000 1.117 9 I CA -1.412 59.975 61.300 0.145 0.000 1.003 9 I CB 1.849 39.856 38.000 0.012 0.000 1.228 9 I HN 0.490 nan 8.210 nan 0.000 0.443 10 R N 2.985 123.586 120.500 0.168 0.000 2.537 10 R HA 0.214 4.553 4.340 -0.001 0.000 0.280 10 R C 0.102 176.286 176.300 -0.192 0.000 1.058 10 R CA -0.374 55.655 56.100 -0.119 0.000 1.057 10 R CB 0.632 30.844 30.300 -0.146 0.000 0.973 10 R HN 0.811 nan 8.270 nan 0.000 0.438 11 R N 4.607 124.936 120.500 -0.286 0.000 2.566 11 R HA -0.025 4.315 4.340 -0.001 0.000 0.273 11 R C -2.001 174.193 176.300 -0.176 0.000 0.981 11 R CA -0.514 55.462 56.100 -0.208 0.000 1.091 11 R CB 0.402 30.580 30.300 -0.204 0.000 0.924 11 R HN 0.505 nan 8.270 nan 0.000 0.411 12 P HA 0.310 nan 4.420 nan 0.000 0.301 12 P C -1.312 176.008 177.300 0.034 0.000 1.309 12 P CA -0.398 62.651 63.100 -0.086 0.000 0.782 12 P CB 1.209 32.850 31.700 -0.097 0.000 1.282 13 D N -1.035 119.400 120.400 0.059 0.000 2.581 13 D HA 0.224 4.863 4.640 -0.001 0.000 0.232 13 D C -1.226 174.841 176.300 -0.388 0.000 1.143 13 D CA 0.054 53.937 54.000 -0.195 0.000 0.881 13 D CB 1.930 42.294 40.800 -0.726 0.000 1.500 13 D HN 0.297 nan 8.370 nan 0.000 0.458 14 D N 0.727 120.745 120.400 -0.637 0.000 2.427 14 D HA 0.168 4.808 4.640 -0.001 0.000 0.226 14 D C -0.143 175.840 176.300 -0.528 0.000 1.076 14 D CA -0.556 53.084 54.000 -0.600 0.000 0.849 14 D CB 0.320 40.665 40.800 -0.759 0.000 1.052 14 D HN 0.333 nan 8.370 nan 0.000 0.515 15 W N 2.276 123.555 121.300 -0.035 0.000 3.391 15 W HA 0.140 4.799 4.660 -0.001 0.000 0.275 15 W C 0.560 177.147 176.519 0.112 0.000 1.318 15 W CA -0.327 57.033 57.345 0.025 0.000 1.665 15 W CB -0.355 29.206 29.460 0.168 0.000 1.078 15 W HN 0.516 nan 8.180 nan 0.000 0.732 16 H N -0.064 119.055 119.070 0.083 0.000 3.243 16 H HA 0.353 4.909 4.556 -0.001 0.000 0.330 16 H C -1.747 173.584 175.328 0.005 0.000 1.269 16 H CA -0.833 55.251 56.048 0.060 0.000 1.632 16 H CB 0.293 30.116 29.762 0.103 0.000 1.982 16 H HN -0.079 nan 8.280 nan 0.000 0.536 17 L N 4.184 125.453 121.223 0.077 0.000 2.422 17 L HA 0.464 4.804 4.340 -0.001 0.000 0.264 17 L C -1.506 175.304 176.870 -0.100 0.000 0.984 17 L CA -0.459 54.416 54.840 0.059 0.000 0.819 17 L CB 1.823 43.889 42.059 0.012 0.000 1.330 17 L HN 0.663 nan 8.230 nan 0.000 0.410 18 H N 6.565 125.763 119.070 0.214 0.000 2.595 18 H HA 0.394 4.950 4.556 -0.000 0.000 0.313 18 H C 0.123 175.546 175.328 0.158 0.000 1.023 18 H CA -0.304 55.862 56.048 0.197 0.000 1.218 18 H CB 2.008 31.876 29.762 0.178 0.000 1.403 18 H HN 0.630 nan 8.280 nan 0.000 0.477 19 L N 2.221 123.598 121.223 0.257 0.000 2.616 19 L HA 0.057 4.397 4.340 -0.001 0.000 0.229 19 L C 0.766 177.764 176.870 0.213 0.000 1.110 19 L CA 0.060 55.024 54.840 0.207 0.000 0.884 19 L CB 0.168 42.325 42.059 0.163 0.000 1.115 19 L HN 0.528 nan 8.230 nan 0.000 0.481 20 R N 0.363 121.009 120.500 0.243 0.000 3.952 20 R HA -0.214 4.126 4.340 -0.001 0.000 0.406 20 R C -0.346 176.074 176.300 0.200 0.000 0.241 20 R CA 1.350 57.540 56.100 0.150 0.000 1.300 20 R CB -1.315 29.012 30.300 0.046 0.000 1.045 20 R HN 0.211 nan 8.270 nan 0.000 0.542 21 D N -1.528 118.941 120.400 0.114 0.000 2.692 21 D HA 0.513 5.153 4.640 -0.001 0.000 0.303 21 D C 0.672 177.021 176.300 0.082 0.000 1.278 21 D CA 1.074 55.154 54.000 0.132 0.000 0.852 21 D CB 1.070 41.878 40.800 0.012 0.000 1.375 21 D HN 0.738 nan 8.370 nan 0.000 0.453 22 G N 0.960 109.808 108.800 0.080 0.000 2.614 22 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.303 22 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.303 22 G C 0.763 175.692 174.900 0.048 0.000 1.270 22 G CA 1.007 46.139 45.100 0.053 0.000 0.988 22 G HN 0.581 nan 8.290 nan 0.000 0.551 23 D N -0.424 119.996 120.400 0.032 0.000 2.123 23 D HA -0.067 4.572 4.640 -0.001 0.000 0.196 23 D C 2.448 178.762 176.300 0.023 0.000 0.992 23 D CA 1.911 55.928 54.000 0.028 0.000 0.833 23 D CB -0.303 40.510 40.800 0.021 0.000 0.954 23 D HN 0.367 nan 8.370 nan 0.000 0.455 24 M N 0.450 120.057 119.600 0.011 0.000 2.080 24 M HA -0.129 4.351 4.480 -0.001 0.000 0.260 24 M C 1.873 178.179 176.300 0.009 0.000 1.068 24 M CA 1.068 56.360 55.300 -0.014 0.000 1.109 24 M CB -0.460 32.116 32.600 -0.040 0.000 1.342 24 M HN 0.095 nan 8.290 nan 0.000 0.405 25 L N 0.517 121.769 121.223 0.048 0.000 2.012 25 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 25 L C 2.004 178.916 176.870 0.069 0.000 1.073 25 L CA 2.037 56.926 54.840 0.082 0.000 0.748 25 L CB -0.947 41.191 42.059 0.132 0.000 0.891 25 L HN 0.351 nan 8.230 nan 0.000 0.431 26 K N -1.157 119.278 120.400 0.058 0.000 2.063 26 K HA -0.147 4.173 4.320 -0.001 0.000 0.208 26 K C 1.901 178.538 176.600 0.062 0.000 1.048 26 K CA 1.946 58.262 56.287 0.050 0.000 0.928 26 K CB -0.776 31.748 32.500 0.040 0.000 0.713 26 K HN 0.440 nan 8.250 nan 0.000 0.442 27 T N 1.531 116.127 114.554 0.071 0.000 2.737 27 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 27 T C 2.185 177.026 174.700 0.234 0.000 1.038 27 T CA 1.647 63.819 62.100 0.120 0.000 1.144 27 T CB -0.258 68.657 68.868 0.078 0.000 0.866 27 T HN 0.248 nan 8.240 nan 0.000 0.434 28 V N 1.446 121.464 119.914 0.172 0.000 2.535 28 V HA -0.062 4.058 4.120 -0.001 0.000 0.246 28 V C 2.620 178.904 176.094 0.317 0.000 1.045 28 V CA 1.187 63.666 62.300 0.298 0.000 1.058 28 V CB -1.506 30.354 31.823 0.060 0.000 0.689 28 V HN 0.395 nan 8.190 nan 0.000 0.461 29 V N -1.177 118.822 119.914 0.142 0.000 2.250 29 V HA -0.181 3.939 4.120 -0.001 0.000 0.253 29 V C 0.676 176.773 176.094 0.005 0.000 1.065 29 V CA 2.470 64.789 62.300 0.031 0.000 1.039 29 V CB -3.216 28.598 31.823 -0.015 0.000 0.647 29 V HN 0.518 nan 8.190 nan 0.000 0.446 30 P HA -0.168 nan 4.420 nan 0.000 0.218 30 P C 1.460 178.705 177.300 -0.091 0.000 1.146 30 P CA 1.801 64.886 63.100 -0.024 0.000 0.820 30 P CB -0.320 31.325 31.700 -0.091 0.000 0.778 31 Y N -0.977 119.373 120.300 0.083 0.000 2.373 31 Y HA -0.083 4.466 4.550 -0.000 0.000 0.293 31 Y C 2.473 178.403 175.900 0.050 0.000 1.129 31 Y CA 1.420 59.569 58.100 0.082 0.000 1.226 31 Y CB -1.151 37.397 38.460 0.147 0.000 1.000 31 Y HN -0.036 nan 8.280 nan 0.000 0.549 32 T N -1.246 113.376 114.554 0.113 0.000 2.866 32 T HA -0.127 4.223 4.350 -0.001 0.000 0.250 32 T C 2.191 176.812 174.700 -0.130 0.000 1.033 32 T CA 1.325 63.444 62.100 0.033 0.000 1.145 32 T CB -0.483 68.270 68.868 -0.193 0.000 0.866 32 T HN 0.451 nan 8.240 nan 0.000 0.434 33 S N 2.611 118.082 115.700 -0.381 0.000 2.400 33 S HA -0.219 4.251 4.470 -0.001 0.000 0.232 33 S C 1.917 176.338 174.600 -0.298 0.000 1.025 33 S CA 1.693 59.700 58.200 -0.322 0.000 0.993 33 S CB -0.652 62.517 63.200 -0.050 0.000 0.808 33 S HN 0.794 nan 8.310 nan 0.000 0.478 34 E N 0.252 120.159 120.200 -0.489 0.000 2.515 34 E HA 0.002 4.351 4.350 -0.001 0.000 0.201 34 E C 1.430 177.775 176.600 -0.425 0.000 1.071 34 E CA 0.786 56.671 56.400 -0.859 0.000 0.880 34 E CB -0.074 29.300 29.700 -0.542 0.000 0.828 34 E HN 0.598 nan 8.360 nan 0.000 0.540 35 I N -0.810 119.598 120.570 -0.269 0.000 4.317 35 I HA 0.088 4.258 4.170 -0.001 0.000 0.289 35 I C -0.054 175.862 176.117 -0.334 0.000 1.164 35 I CA -0.097 61.017 61.300 -0.311 0.000 1.312 35 I CB -0.035 37.714 38.000 -0.418 0.000 1.569 35 I HN -0.006 nan 8.210 nan 0.000 0.450 36 Y N 1.239 121.505 120.300 -0.057 0.000 2.299 36 Y HA 0.448 4.997 4.550 -0.000 0.000 0.326 36 Y C 1.632 177.589 175.900 0.095 0.000 1.164 36 Y CA 0.202 58.297 58.100 -0.008 0.000 1.234 36 Y CB 0.857 39.308 38.460 -0.015 0.000 1.219 36 Y HN 0.008 nan 8.280 nan 0.000 0.497 37 G N 2.582 111.451 108.800 0.115 0.000 2.394 37 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.214 37 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.214 37 G C 0.392 175.268 174.900 -0.039 0.000 1.176 37 G CA 0.304 45.420 45.100 0.027 0.000 0.786 37 G HN 0.533 nan 8.290 nan 0.000 0.533 38 R N -1.685 118.734 120.500 -0.134 0.000 2.869 38 R HA 0.733 5.072 4.340 -0.001 0.000 0.263 38 R C -1.469 174.655 176.300 -0.294 0.000 1.066 38 R CA -0.420 55.445 56.100 -0.392 0.000 0.960 38 R CB 2.120 32.121 30.300 -0.498 0.000 1.221 38 R HN 0.270 nan 8.270 nan 0.000 0.474 39 A N 1.085 123.686 122.820 -0.365 0.000 2.555 39 A HA 0.413 4.733 4.320 -0.001 0.000 0.297 39 A C -1.358 176.068 177.584 -0.263 0.000 1.060 39 A CA -0.690 51.176 52.037 -0.285 0.000 0.710 39 A CB 1.183 20.257 19.000 0.122 0.000 1.282 39 A HN 0.453 nan 8.150 nan 0.000 0.399 40 I N 2.894 123.312 120.570 -0.253 0.000 2.379 40 I HA 0.182 4.352 4.170 -0.001 0.000 0.290 40 I C -0.015 176.070 176.117 -0.054 0.000 1.063 40 I CA 0.093 61.338 61.300 -0.093 0.000 1.351 40 I CB 0.818 38.832 38.000 0.024 0.000 1.410 40 I HN 0.339 nan 8.210 nan 0.000 0.505 41 V N 7.613 127.519 119.914 -0.013 0.000 2.406 41 V HA 0.260 4.380 4.120 -0.001 0.000 0.272 41 V C 0.750 176.872 176.094 0.046 0.000 1.043 41 V CA -0.762 61.551 62.300 0.023 0.000 0.915 41 V CB 1.241 33.086 31.823 0.036 0.000 0.988 41 V HN 0.565 nan 8.190 nan 0.000 0.466 42 M N 7.504 127.079 119.600 -0.041 0.000 2.240 42 M HA 0.257 4.737 4.480 -0.001 0.000 0.333 42 M C -1.530 174.912 176.300 0.237 0.000 1.110 42 M CA -2.091 53.207 55.300 -0.003 0.000 1.173 42 M CB 0.426 32.880 32.600 -0.244 0.000 1.458 42 M HN 0.344 nan 8.290 nan 0.000 0.458 43 P HA 0.064 nan 4.420 nan 0.000 0.268 43 P C -0.100 177.433 177.300 0.388 0.000 1.329 43 P CA 0.167 63.479 63.100 0.354 0.000 0.899 43 P CB -0.277 31.650 31.700 0.378 0.000 1.378 44 N N 1.458 120.443 118.700 0.475 0.000 3.115 44 N HA 0.010 4.749 4.740 -0.001 0.000 0.305 44 N C -0.025 175.526 175.510 0.068 0.000 1.305 44 N CA 0.187 53.413 53.050 0.294 0.000 1.154 44 N CB -0.788 37.808 38.487 0.181 0.000 1.454 44 N HN 0.176 nan 8.380 nan 0.000 0.551 45 L N -0.246 120.947 121.223 -0.051 0.000 2.488 45 L HA 0.591 4.931 4.340 -0.001 0.000 0.249 45 L C 0.398 177.163 176.870 -0.174 0.000 1.151 45 L CA -1.050 53.706 54.840 -0.141 0.000 0.806 45 L CB 0.731 42.617 42.059 -0.288 0.000 1.261 45 L HN 0.314 nan 8.230 nan 0.000 0.484 46 A N 1.274 124.002 122.820 -0.152 0.000 2.410 46 A HA 0.661 4.981 4.320 -0.001 0.000 0.289 46 A C -2.290 175.213 177.584 -0.134 0.000 1.200 46 A CA -0.998 50.950 52.037 -0.148 0.000 0.751 46 A CB 0.227 19.175 19.000 -0.085 0.000 1.161 46 A HN 0.495 nan 8.150 nan 0.000 0.459 47 P HA 0.553 nan 4.420 nan 0.000 0.276 47 P C -2.886 174.235 177.300 -0.299 0.000 1.252 47 P CA -1.398 61.549 63.100 -0.256 0.000 0.802 47 P CB 0.016 31.573 31.700 -0.238 0.000 1.035 48 P HA 0.039 nan 4.420 nan 0.000 0.272 48 P C -0.543 176.606 177.300 -0.251 0.000 1.230 48 P CA -0.167 62.654 63.100 -0.465 0.000 0.788 48 P CB 0.322 31.364 31.700 -1.097 0.000 0.949 49 V N 2.154 122.012 119.914 -0.093 0.000 2.356 49 V HA 0.117 4.237 4.120 -0.001 0.000 0.258 49 V C 1.391 177.557 176.094 0.121 0.000 1.065 49 V CA 0.587 62.919 62.300 0.053 0.000 0.935 49 V CB -0.465 31.450 31.823 0.153 0.000 1.061 49 V HN 0.781 nan 8.190 nan 0.000 0.484 50 T N -0.665 113.946 114.554 0.094 0.000 3.040 50 T HA 0.165 4.514 4.350 -0.001 0.000 0.266 50 T C 0.574 175.377 174.700 0.172 0.000 1.005 50 T CA 0.317 62.481 62.100 0.107 0.000 0.906 50 T CB 0.343 69.249 68.868 0.063 0.000 1.082 50 T HN 0.655 nan 8.240 nan 0.000 0.531 51 T N -1.039 113.662 114.554 0.246 0.000 2.893 51 T HA 0.593 4.943 4.350 -0.001 0.000 0.293 51 T C 1.186 176.086 174.700 0.333 0.000 1.027 51 T CA -0.583 61.687 62.100 0.284 0.000 0.988 51 T CB 1.912 70.867 68.868 0.144 0.000 1.043 51 T HN -0.180 nan 8.240 nan 0.000 0.461 52 V N 1.814 121.861 119.914 0.222 0.000 2.278 52 V HA -0.234 3.886 4.120 -0.001 0.000 0.251 52 V C 2.786 178.846 176.094 -0.057 0.000 1.062 52 V CA 2.587 64.792 62.300 -0.158 0.000 1.038 52 V CB -0.956 30.740 31.823 -0.211 0.000 0.646 52 V HN 1.111 nan 8.190 nan 0.000 0.447 53 E N 0.386 120.592 120.200 0.011 0.000 2.070 53 E HA -0.285 4.065 4.350 -0.001 0.000 0.197 53 E C 2.173 178.800 176.600 0.046 0.000 1.004 53 E CA 1.733 58.143 56.400 0.018 0.000 0.805 53 E CB -0.280 29.437 29.700 0.028 0.000 0.744 53 E HN 0.584 nan 8.360 nan 0.000 0.451 54 A N 1.034 123.904 122.820 0.084 0.000 1.898 54 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 54 A C 2.410 180.092 177.584 0.162 0.000 1.181 54 A CA 1.645 53.743 52.037 0.103 0.000 0.620 54 A CB -0.729 18.327 19.000 0.094 0.000 0.819 54 A HN 0.438 nan 8.150 nan 0.000 0.442 55 A N -0.508 122.428 122.820 0.193 0.000 1.933 55 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 55 A C 2.214 179.867 177.584 0.115 0.000 1.175 55 A CA 1.749 53.927 52.037 0.234 0.000 0.628 55 A CB -0.840 18.323 19.000 0.273 0.000 0.814 55 A HN 0.355 nan 8.150 nan 0.000 0.444 56 V N -0.208 119.725 119.914 0.030 0.000 2.295 56 V HA -0.241 3.879 4.120 -0.001 0.000 0.246 56 V C 3.069 179.188 176.094 0.042 0.000 1.049 56 V CA 1.962 64.262 62.300 0.001 0.000 1.024 56 V CB -1.226 30.578 31.823 -0.032 0.000 0.648 56 V HN 0.611 nan 8.190 nan 0.000 0.447 57 A N -0.944 121.921 122.820 0.074 0.000 1.902 57 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 57 A C 2.211 179.889 177.584 0.157 0.000 1.181 57 A CA 2.082 54.174 52.037 0.092 0.000 0.623 57 A CB -0.784 18.267 19.000 0.086 0.000 0.818 57 A HN 0.607 nan 8.150 nan 0.000 0.443 58 Y N 0.565 120.885 120.300 0.034 0.000 2.181 58 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 58 Y C 2.432 178.361 175.900 0.049 0.000 1.146 58 Y CA 1.780 59.908 58.100 0.048 0.000 1.164 58 Y CB -0.596 37.904 38.460 0.067 0.000 0.982 58 Y HN 0.370 nan 8.280 nan 0.000 0.515 59 R N -0.312 120.177 120.500 -0.018 0.000 2.120 59 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 59 R C 2.195 178.452 176.300 -0.072 0.000 1.123 59 R CA 1.508 57.538 56.100 -0.116 0.000 0.975 59 R CB -0.073 30.186 30.300 -0.068 0.000 0.866 59 R HN 0.331 nan 8.270 nan 0.000 0.446 60 Q N 0.351 120.144 119.800 -0.012 0.000 2.083 60 Q HA -0.082 4.257 4.340 -0.001 0.000 0.198 60 Q C 2.075 178.083 176.000 0.012 0.000 0.969 60 Q CA 1.312 57.116 55.803 0.000 0.000 0.838 60 Q CB -0.053 28.694 28.738 0.014 0.000 0.900 60 Q HN 0.385 nan 8.270 nan 0.000 0.436 61 R N 0.088 120.614 120.500 0.043 0.000 2.127 61 R HA -0.078 4.262 4.340 -0.001 0.000 0.238 61 R C 2.354 178.671 176.300 0.029 0.000 1.134 61 R CA 0.981 57.120 56.100 0.065 0.000 0.975 61 R CB -0.316 30.076 30.300 0.153 0.000 0.865 61 R HN 0.287 nan 8.270 nan 0.000 0.447 62 I N 0.822 121.369 120.570 -0.038 0.000 2.202 62 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 62 I C 2.229 178.361 176.117 0.025 0.000 1.091 62 I CA 1.301 62.577 61.300 -0.040 0.000 1.368 62 I CB -0.310 37.606 38.000 -0.139 0.000 1.058 62 I HN 0.135 nan 8.210 nan 0.000 0.410 63 L N 0.378 121.608 121.223 0.011 0.000 2.046 63 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 63 L C 2.119 179.001 176.870 0.020 0.000 1.077 63 L CA 1.178 56.034 54.840 0.026 0.000 0.747 63 L CB -0.858 41.200 42.059 -0.000 0.000 0.896 63 L HN 0.248 nan 8.230 nan 0.000 0.432 64 D N 0.617 121.025 120.400 0.013 0.000 2.190 64 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 64 D C 2.011 178.315 176.300 0.006 0.000 0.992 64 D CA 1.604 55.610 54.000 0.009 0.000 0.854 64 D CB -0.028 40.781 40.800 0.015 0.000 0.936 64 D HN 0.383 nan 8.370 nan 0.000 0.462 65 A N 0.134 122.963 122.820 0.015 0.000 2.238 65 A HA 0.172 4.492 4.320 -0.001 0.000 0.210 65 A C 0.828 178.407 177.584 -0.008 0.000 1.179 65 A CA -0.169 51.873 52.037 0.008 0.000 0.827 65 A CB 0.348 19.363 19.000 0.026 0.000 0.856 65 A HN 0.039 nan 8.150 nan 0.000 0.488 66 V N 2.637 122.554 119.914 0.004 0.000 2.470 66 V HA 0.176 4.296 4.120 -0.001 0.000 0.276 66 V C -2.208 173.812 176.094 -0.122 0.000 1.040 66 V CA -1.492 60.802 62.300 -0.010 0.000 1.008 66 V CB 0.356 32.234 31.823 0.093 0.000 0.990 66 V HN 0.239 nan 8.190 nan 0.000 0.477 67 P HA 0.065 nan 4.420 nan 0.000 0.266 67 P C 0.874 177.950 177.300 -0.373 0.000 1.193 67 P CA 0.253 63.100 63.100 -0.420 0.000 0.770 67 P CB 0.682 31.983 31.700 -0.666 0.000 0.836 68 A N 5.800 128.490 122.820 -0.216 0.000 1.896 68 A HA -0.213 4.107 4.320 -0.001 0.000 0.220 68 A C -0.291 177.235 177.584 -0.096 0.000 1.206 68 A CA 2.143 54.107 52.037 -0.122 0.000 0.647 68 A CB -2.610 16.342 19.000 -0.080 0.000 0.828 68 A HN 0.549 nan 8.150 nan 0.000 0.455 69 P HA -0.053 nan 4.420 nan 0.000 0.217 69 P C -0.097 177.287 177.300 0.139 0.000 1.151 69 P CA 0.855 63.970 63.100 0.025 0.000 0.828 69 P CB -0.350 31.401 31.700 0.086 0.000 0.788 70 H N 0.367 119.446 119.070 0.014 0.000 2.848 70 H HA 0.115 4.670 4.556 -0.001 0.000 0.341 70 H C 0.066 175.428 175.328 0.058 0.000 1.060 70 H CA -0.629 55.439 56.048 0.034 0.000 1.444 70 H CB 0.268 30.053 29.762 0.039 0.000 1.446 70 H HN -0.043 nan 8.280 nan 0.000 0.583 71 D N 3.955 124.465 120.400 0.182 0.000 2.638 71 D HA 0.046 4.686 4.640 -0.001 0.000 0.245 71 D C -1.130 175.252 176.300 0.135 0.000 1.176 71 D CA -0.490 53.574 54.000 0.106 0.000 0.996 71 D CB -0.705 40.117 40.800 0.038 0.000 1.012 71 D HN 0.252 nan 8.370 nan 0.000 0.515 72 F N 1.421 121.384 119.950 0.022 0.000 2.420 72 F HA 0.524 5.051 4.527 -0.001 0.000 0.342 72 F C -0.553 175.225 175.800 -0.037 0.000 1.113 72 F CA -0.501 57.497 58.000 -0.003 0.000 1.059 72 F CB 1.704 40.727 39.000 0.039 0.000 1.128 72 F HN -0.120 nan 8.300 nan 0.000 0.475 73 T N 7.929 121.854 114.554 -1.048 0.000 2.815 73 T HA 0.365 4.715 4.350 -0.001 0.000 0.289 73 T C -2.835 171.155 174.700 -1.183 0.000 1.000 73 T CA -1.337 60.227 62.100 -0.893 0.000 0.958 73 T CB 1.452 70.061 68.868 -0.433 0.000 0.944 73 T HN 0.319 nan 8.240 nan 0.000 0.442 74 P HA 0.335 nan 4.420 nan 0.000 0.287 74 P C -0.838 176.292 177.300 -0.284 0.000 1.281 74 P CA -0.503 62.298 63.100 -0.498 0.000 0.781 74 P CB 0.602 32.186 31.700 -0.194 0.000 0.903 75 L N 4.271 125.363 121.223 -0.218 0.000 2.255 75 L HA 0.361 4.701 4.340 -0.001 0.000 0.289 75 L C 0.872 177.741 176.870 -0.002 0.000 1.046 75 L CA -0.706 54.074 54.840 -0.100 0.000 0.816 75 L CB 0.418 42.418 42.059 -0.098 0.000 1.197 75 L HN 0.177 nan 8.230 nan 0.000 0.427 76 M N 2.375 122.011 119.600 0.060 0.000 2.228 76 M HA 0.378 4.858 4.480 -0.001 0.000 0.326 76 M C 0.440 176.898 176.300 0.263 0.000 1.122 76 M CA -0.075 55.322 55.300 0.162 0.000 1.161 76 M CB 0.822 33.543 32.600 0.201 0.000 1.437 76 M HN 0.603 nan 8.290 nan 0.000 0.465 77 T N -1.891 112.824 114.554 0.269 0.000 2.901 77 T HA 0.538 4.888 4.350 -0.001 0.000 0.293 77 T C -0.735 174.011 174.700 0.076 0.000 1.084 77 T CA -0.920 61.286 62.100 0.178 0.000 1.008 77 T CB 1.957 70.872 68.868 0.079 0.000 1.170 77 T HN 0.787 nan 8.240 nan 0.000 0.509 78 C N 2.120 121.259 119.300 -0.267 0.000 2.319 78 C HA 0.592 5.052 4.460 -0.001 0.000 0.335 78 C C -0.303 174.608 174.990 -0.132 0.000 1.274 78 C CA -0.864 57.856 59.018 -0.497 0.000 1.806 78 C CB -0.812 26.264 27.740 -1.107 0.000 2.329 78 C HN 0.920 nan 8.230 nan 0.000 0.524 79 Y N 6.851 127.092 120.300 -0.098 0.000 2.539 79 Y HA 0.440 4.989 4.550 -0.001 0.000 0.352 79 Y C 0.227 176.120 175.900 -0.011 0.000 1.004 79 Y CA -0.165 57.947 58.100 0.019 0.000 1.278 79 Y CB 0.203 38.718 38.460 0.091 0.000 1.136 79 Y HN 0.619 nan 8.280 nan 0.000 0.528 80 L N 6.351 127.512 121.223 -0.104 0.000 2.453 80 L HA 0.194 4.534 4.340 -0.001 0.000 0.272 80 L C 0.435 177.339 176.870 0.056 0.000 1.182 80 L CA 0.183 54.993 54.840 -0.050 0.000 0.858 80 L CB 0.436 42.428 42.059 -0.111 0.000 1.120 80 L HN 0.695 nan 8.230 nan 0.000 0.474 81 T N -2.655 111.968 114.554 0.116 0.000 2.903 81 T HA 0.242 4.592 4.350 -0.001 0.000 0.299 81 T C 0.417 175.172 174.700 0.093 0.000 1.093 81 T CA -0.907 61.292 62.100 0.165 0.000 1.002 81 T CB 1.963 70.957 68.868 0.211 0.000 1.127 81 T HN 0.428 nan 8.240 nan 0.000 0.488 82 D N 1.481 121.934 120.400 0.089 0.000 2.133 82 D HA -0.163 4.477 4.640 -0.001 0.000 0.192 82 D C 2.265 178.594 176.300 0.048 0.000 1.001 82 D CA 2.338 56.373 54.000 0.058 0.000 0.844 82 D CB -0.353 40.480 40.800 0.056 0.000 0.944 82 D HN 0.740 nan 8.370 nan 0.000 0.447 83 S N -0.192 115.543 115.700 0.059 0.000 2.496 83 S HA -0.023 4.447 4.470 -0.001 0.000 0.224 83 S C 0.978 175.607 174.600 0.048 0.000 0.996 83 S CA -0.440 57.789 58.200 0.050 0.000 0.927 83 S CB -0.316 62.917 63.200 0.055 0.000 0.774 83 S HN 0.191 nan 8.310 nan 0.000 0.524 84 L N 3.679 124.934 121.223 0.053 0.000 2.706 84 L HA 0.120 4.460 4.340 -0.001 0.000 0.282 84 L C -0.140 176.752 176.870 0.038 0.000 1.219 84 L CA 0.466 55.335 54.840 0.048 0.000 0.935 84 L CB -0.194 41.891 42.059 0.042 0.000 1.204 84 L HN 0.121 nan 8.230 nan 0.000 0.491 85 D N 7.800 128.228 120.400 0.046 0.000 2.346 85 D HA 0.145 4.785 4.640 -0.001 0.000 0.260 85 D C -1.674 174.654 176.300 0.047 0.000 1.252 85 D CA -1.995 52.032 54.000 0.045 0.000 0.895 85 D CB 1.274 42.105 40.800 0.051 0.000 1.097 85 D HN 0.402 nan 8.370 nan 0.000 0.489 86 P HA -0.130 nan 4.420 nan 0.000 0.222 86 P C 0.560 177.889 177.300 0.050 0.000 1.142 86 P CA 0.783 63.900 63.100 0.027 0.000 0.788 86 P CB 0.328 32.035 31.700 0.012 0.000 0.767 87 N N -0.955 117.781 118.700 0.059 0.000 2.422 87 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 87 N C 1.587 177.160 175.510 0.105 0.000 1.080 87 N CA 0.503 53.597 53.050 0.073 0.000 0.893 87 N CB -0.372 38.149 38.487 0.057 0.000 0.973 87 N HN 0.054 nan 8.380 nan 0.000 0.456 88 E N 0.720 120.990 120.200 0.118 0.000 2.158 88 E HA 0.032 4.382 4.350 -0.001 0.000 0.191 88 E C 1.902 178.675 176.600 0.288 0.000 0.982 88 E CA 0.190 56.694 56.400 0.173 0.000 0.823 88 E CB 0.015 29.806 29.700 0.151 0.000 0.766 88 E HN 0.317 nan 8.360 nan 0.000 0.468 89 L N 0.312 121.664 121.223 0.215 0.000 2.007 89 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 89 L C 2.473 179.536 176.870 0.322 0.000 1.073 89 L CA 1.296 56.287 54.840 0.251 0.000 0.744 89 L CB -0.330 41.762 42.059 0.055 0.000 0.898 89 L HN 0.158 nan 8.230 nan 0.000 0.435 90 E N -0.320 120.003 120.200 0.205 0.000 2.048 90 E HA -0.306 4.043 4.350 -0.001 0.000 0.202 90 E C 2.315 179.082 176.600 0.279 0.000 1.021 90 E CA 1.507 58.055 56.400 0.246 0.000 0.825 90 E CB -0.019 29.777 29.700 0.160 0.000 0.756 90 E HN 0.186 nan 8.360 nan 0.000 0.454 91 R N -0.597 120.013 120.500 0.184 0.000 2.196 91 R HA -0.222 4.118 4.340 -0.001 0.000 0.234 91 R C 2.426 178.774 176.300 0.080 0.000 1.113 91 R CA 1.941 58.109 56.100 0.114 0.000 0.899 91 R CB -1.268 29.081 30.300 0.081 0.000 0.863 91 R HN 0.407 nan 8.270 nan 0.000 0.430 92 G N -0.147 108.684 108.800 0.052 0.000 2.517 92 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.222 92 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.222 92 G C 1.296 176.167 174.900 -0.047 0.000 1.109 92 G CA 0.826 45.755 45.100 -0.284 0.000 0.746 92 G HN 0.416 nan 8.290 nan 0.000 0.576 93 F N 1.779 121.795 119.950 0.110 0.000 2.187 93 F HA 0.095 4.622 4.527 -0.000 0.000 0.295 93 F C 2.288 178.115 175.800 0.044 0.000 1.091 93 F CA 1.128 59.209 58.000 0.134 0.000 1.308 93 F CB -0.185 38.913 39.000 0.163 0.000 1.030 93 F HN 0.026 nan 8.300 nan 0.000 0.487 94 N N 0.900 119.617 118.700 0.028 0.000 2.188 94 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 94 N C 1.410 176.831 175.510 -0.149 0.000 1.018 94 N CA 1.555 54.538 53.050 -0.111 0.000 0.858 94 N CB -0.493 38.001 38.487 0.012 0.000 0.989 94 N HN 0.520 nan 8.380 nan 0.000 0.426 95 E N -0.122 120.013 120.200 -0.109 0.000 2.511 95 E HA 0.114 4.463 4.350 -0.001 0.000 0.196 95 E C 0.578 177.091 176.600 -0.145 0.000 1.066 95 E CA 0.224 56.553 56.400 -0.118 0.000 0.871 95 E CB -0.019 29.614 29.700 -0.110 0.000 0.863 95 E HN 0.344 nan 8.360 nan 0.000 0.520 96 G N 1.179 109.870 108.800 -0.181 0.000 2.176 96 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.252 96 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.252 96 G C 0.819 175.645 174.900 -0.123 0.000 1.024 96 G CA 0.374 45.377 45.100 -0.161 0.000 0.755 96 G HN 0.245 nan 8.290 nan 0.000 0.507 97 V N -1.063 118.750 119.914 -0.169 0.000 2.374 97 V HA 0.317 4.437 4.120 -0.001 0.000 0.241 97 V C 1.306 177.334 176.094 -0.111 0.000 1.034 97 V CA 1.266 63.413 62.300 -0.255 0.000 1.037 97 V CB -0.249 31.232 31.823 -0.569 0.000 0.682 97 V HN 0.340 nan 8.190 nan 0.000 0.463 98 F N 0.218 120.242 119.950 0.123 0.000 2.415 98 F HA 0.359 4.886 4.527 -0.001 0.000 0.348 98 F C 1.286 177.245 175.800 0.265 0.000 1.119 98 F CA -0.497 57.612 58.000 0.181 0.000 1.069 98 F CB 1.627 40.750 39.000 0.205 0.000 1.124 98 F HN -0.189 nan 8.300 nan 0.000 0.472 99 T N 1.769 116.577 114.554 0.422 0.000 3.040 99 T HA 0.405 4.754 4.350 -0.001 0.000 0.252 99 T C 0.385 175.326 174.700 0.403 0.000 1.064 99 T CA 0.471 62.804 62.100 0.388 0.000 1.110 99 T CB 0.264 69.310 68.868 0.296 0.000 0.921 99 T HN 0.673 nan 8.240 nan 0.000 0.480 100 A N 0.047 123.052 122.820 0.308 0.000 2.540 100 A HA 0.859 5.179 4.320 -0.001 0.000 0.291 100 A C -1.521 176.080 177.584 0.028 0.000 1.083 100 A CA -0.424 51.714 52.037 0.168 0.000 0.650 100 A CB 0.501 19.637 19.000 0.226 0.000 1.292 100 A HN 0.340 nan 8.150 nan 0.000 0.435 104 Y N 6.088 126.257 120.300 -0.218 0.000 2.331 104 Y HA 0.606 5.156 4.550 -0.000 0.000 0.338 104 Y C -1.902 173.923 175.900 -0.125 0.000 0.976 104 Y CA -2.006 55.987 58.100 -0.178 0.000 1.137 104 Y CB 1.600 39.917 38.460 -0.240 0.000 1.172 104 Y HN 0.420 nan 8.280 nan 0.000 0.478 105 P HA 0.054 nan 4.420 nan 0.000 0.271 105 P C -0.652 176.673 177.300 0.041 0.000 1.216 105 P CA -0.256 62.872 63.100 0.047 0.000 0.776 105 P CB 0.742 32.465 31.700 0.039 0.000 0.881 106 A N 3.676 126.527 122.820 0.052 0.000 2.561 106 A HA -0.010 4.310 4.320 -0.001 0.000 0.251 106 A C 0.931 178.521 177.584 0.010 0.000 1.062 106 A CA 0.371 52.431 52.037 0.039 0.000 0.761 106 A CB -0.958 18.065 19.000 0.038 0.000 0.986 106 A HN 0.658 nan 8.150 nan 0.000 0.510 107 N N 1.164 119.858 118.700 -0.011 0.000 2.594 107 N HA 0.348 5.088 4.740 -0.001 0.000 0.237 107 N C 0.413 175.898 175.510 -0.042 0.000 1.057 107 N CA 0.590 53.621 53.050 -0.031 0.000 0.883 107 N CB 0.514 38.970 38.487 -0.051 0.000 1.538 107 N HN 0.745 nan 8.380 nan 0.000 0.451 114 H N 2.823 121.975 119.070 0.137 0.000 2.551 114 H HA 0.592 5.147 4.556 -0.000 0.000 0.271 114 H C 1.500 177.037 175.328 0.348 0.000 0.984 114 H CA 0.199 56.369 56.048 0.203 0.000 1.164 114 H CB -0.373 29.457 29.762 0.114 0.000 1.437 114 H HN 0.577 nan 8.280 nan 0.000 0.550 115 G N 0.553 109.574 108.800 0.368 0.000 2.492 115 G HA2 0.040 3.999 3.960 -0.001 0.000 0.308 115 G HA3 0.040 3.999 3.960 -0.001 0.000 0.308 115 G C -0.159 174.820 174.900 0.131 0.000 1.323 115 G CA -0.396 44.824 45.100 0.200 0.000 1.132 115 G HN 0.189 nan 8.290 nan 0.000 0.630 116 V N 0.246 120.202 119.914 0.069 0.000 2.432 116 V HA 0.130 4.250 4.120 -0.001 0.000 0.271 116 V C 1.586 177.714 176.094 0.057 0.000 1.046 116 V CA 0.203 62.536 62.300 0.056 0.000 0.945 116 V CB 0.999 32.841 31.823 0.031 0.000 0.992 116 V HN 0.897 nan 8.190 nan 0.000 0.471 117 T N 3.561 118.146 114.554 0.051 0.000 2.652 117 T HA -0.060 4.289 4.350 -0.001 0.000 0.267 117 T C 0.710 175.434 174.700 0.040 0.000 1.039 117 T CA 1.734 63.859 62.100 0.042 0.000 1.153 117 T CB 0.023 68.912 68.868 0.034 0.000 0.863 117 T HN 0.853 nan 8.240 nan 0.000 0.428 118 S N -1.247 114.472 115.700 0.032 0.000 2.615 118 S HA 0.458 4.928 4.470 -0.001 0.000 0.269 118 S C 0.724 175.332 174.600 0.014 0.000 1.161 118 S CA -0.786 57.427 58.200 0.022 0.000 0.817 118 S CB 1.516 64.723 63.200 0.011 0.000 1.131 118 S HN -0.116 nan 8.310 nan 0.000 0.467 119 V N 1.145 121.059 119.914 0.000 0.000 2.307 119 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 119 V C 2.014 178.101 176.094 -0.012 0.000 1.045 119 V CA 2.223 64.517 62.300 -0.011 0.000 1.024 119 V CB -1.031 30.773 31.823 -0.031 0.000 0.651 119 V HN 0.899 nan 8.190 nan 0.000 0.449 120 D N 1.213 121.606 120.400 -0.012 0.000 2.123 120 D HA -0.178 4.462 4.640 -0.001 0.000 0.196 120 D C 2.231 178.529 176.300 -0.003 0.000 0.992 120 D CA 1.767 55.761 54.000 -0.010 0.000 0.833 120 D CB -0.562 40.232 40.800 -0.010 0.000 0.954 120 D HN 0.448 nan 8.370 nan 0.000 0.455 121 A N 0.949 123.771 122.820 0.003 0.000 2.032 121 A HA -0.155 4.165 4.320 -0.001 0.000 0.221 121 A C 2.162 179.751 177.584 0.009 0.000 1.165 121 A CA 1.539 53.582 52.037 0.010 0.000 0.645 121 A CB -0.788 18.223 19.000 0.018 0.000 0.807 121 A HN 0.497 nan 8.150 nan 0.000 0.453 122 I N -5.927 114.646 120.570 0.003 0.000 4.025 122 I HA 0.242 4.412 4.170 -0.001 0.000 0.336 122 I C 1.578 177.688 176.117 -0.011 0.000 1.390 122 I CA -0.200 61.099 61.300 -0.002 0.000 1.099 122 I CB 0.172 38.169 38.000 -0.004 0.000 1.049 122 I HN -0.076 nan 8.210 nan 0.000 0.394 123 M N 2.460 122.053 119.600 -0.011 0.000 2.124 123 M HA -0.123 4.357 4.480 -0.001 0.000 0.253 123 M C -0.550 175.739 176.300 -0.018 0.000 1.077 123 M CA 2.289 57.579 55.300 -0.016 0.000 1.085 123 M CB -2.047 30.544 32.600 -0.014 0.000 1.320 123 M HN 0.195 nan 8.290 nan 0.000 0.404 124 P HA -0.094 nan 4.420 nan 0.000 0.213 124 P C 2.000 179.289 177.300 -0.018 0.000 1.170 124 P CA 1.324 64.417 63.100 -0.012 0.000 0.898 124 P CB -0.295 31.403 31.700 -0.004 0.000 0.787 125 V N 0.273 120.176 119.914 -0.018 0.000 2.250 125 V HA -0.272 3.847 4.120 -0.001 0.000 0.250 125 V C 2.662 178.727 176.094 -0.048 0.000 1.060 125 V CA 1.941 64.224 62.300 -0.029 0.000 1.030 125 V CB -1.518 30.287 31.823 -0.029 0.000 0.643 125 V HN 0.037 nan 8.190 nan 0.000 0.445 126 L N -0.618 120.578 121.223 -0.045 0.000 2.127 126 L HA -0.223 4.117 4.340 -0.001 0.000 0.211 126 L C 2.459 179.297 176.870 -0.054 0.000 1.089 126 L CA 1.677 56.485 54.840 -0.053 0.000 0.757 126 L CB -0.718 41.315 42.059 -0.044 0.000 0.899 126 L HN 0.411 nan 8.230 nan 0.000 0.434 127 E N -0.067 120.107 120.200 -0.043 0.000 2.107 127 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 127 E C 2.245 178.816 176.600 -0.048 0.000 0.982 127 E CA 0.587 56.964 56.400 -0.040 0.000 0.809 127 E CB 0.040 29.724 29.700 -0.027 0.000 0.756 127 E HN 0.209 nan 8.360 nan 0.000 0.459 128 R N 0.732 121.203 120.500 -0.049 0.000 2.096 128 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 128 R C 1.977 178.216 176.300 -0.103 0.000 1.127 128 R CA 1.444 57.511 56.100 -0.055 0.000 0.968 128 R CB -0.108 30.169 30.300 -0.039 0.000 0.861 128 R HN 0.155 nan 8.270 nan 0.000 0.440 129 M N -0.402 119.122 119.600 -0.127 0.000 2.156 129 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 129 M C 2.207 178.409 176.300 -0.163 0.000 1.067 129 M CA 1.754 56.939 55.300 -0.192 0.000 1.131 129 M CB -0.300 32.197 32.600 -0.171 0.000 1.368 129 M HN 0.249 nan 8.290 nan 0.000 0.416 130 E N 0.874 121.011 120.200 -0.106 0.000 2.051 130 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 130 E C 1.913 178.467 176.600 -0.076 0.000 0.991 130 E CA 1.377 57.727 56.400 -0.082 0.000 0.799 130 E CB 0.149 29.815 29.700 -0.057 0.000 0.748 130 E HN 0.390 nan 8.360 nan 0.000 0.449 131 K N 0.546 120.907 120.400 -0.066 0.000 1.978 131 K HA -0.159 4.161 4.320 -0.001 0.000 0.214 131 K C 2.357 178.935 176.600 -0.037 0.000 1.049 131 K CA 1.865 58.126 56.287 -0.043 0.000 0.939 131 K CB -0.436 32.047 32.500 -0.028 0.000 0.721 131 K HN 0.341 nan 8.250 nan 0.000 0.441 132 I N -2.119 118.413 120.570 -0.064 0.000 3.083 132 I HA 0.039 4.209 4.170 -0.001 0.000 0.273 132 I C 0.833 176.931 176.117 -0.030 0.000 1.297 132 I CA 1.072 62.358 61.300 -0.023 0.000 1.452 132 I CB -0.528 37.449 38.000 -0.038 0.000 1.078 132 I HN 0.374 nan 8.210 nan 0.000 0.484 133 G N 2.042 110.781 108.800 -0.102 0.000 2.147 133 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.244 133 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.244 133 G C 0.182 174.997 174.900 -0.142 0.000 1.005 133 G CA 0.374 45.423 45.100 -0.084 0.000 0.713 133 G HN 0.603 nan 8.290 nan 0.000 0.515 134 M N 1.975 121.371 119.600 -0.340 0.000 2.146 134 M HA 0.431 4.911 4.480 -0.001 0.000 0.352 134 M C -1.787 174.394 176.300 -0.199 0.000 1.343 134 M CA -1.891 53.173 55.300 -0.393 0.000 1.115 134 M CB 0.886 33.043 32.600 -0.739 0.000 1.657 134 M HN 0.041 nan 8.290 nan 0.000 0.471 135 P HA 0.138 nan 4.420 nan 0.000 0.272 135 P C -1.379 175.883 177.300 -0.064 0.000 1.223 135 P CA -0.428 62.610 63.100 -0.103 0.000 0.784 135 P CB 0.712 32.305 31.700 -0.178 0.000 0.923 136 L N 3.462 124.661 121.223 -0.041 0.000 2.287 136 L HA 0.385 4.725 4.340 -0.001 0.000 0.287 136 L C -0.894 175.955 176.870 -0.035 0.000 1.022 136 L CA -0.438 54.371 54.840 -0.051 0.000 0.814 136 L CB 0.467 42.494 42.059 -0.054 0.000 1.217 136 L HN 0.176 nan 8.230 nan 0.000 0.420 137 L N 6.279 127.464 121.223 -0.063 0.000 2.272 137 L HA 0.592 4.932 4.340 -0.001 0.000 0.289 137 L C -0.702 176.081 176.870 -0.145 0.000 1.032 137 L CA -0.847 53.948 54.840 -0.074 0.000 0.810 137 L CB 1.480 43.496 42.059 -0.072 0.000 1.205 137 L HN 0.320 nan 8.230 nan 0.000 0.422 138 V N 1.842 121.683 119.914 -0.121 0.000 2.448 138 V HA 0.182 4.302 4.120 -0.001 0.000 0.295 138 V C -0.303 175.691 176.094 -0.166 0.000 1.025 138 V CA -0.632 61.572 62.300 -0.161 0.000 0.859 138 V CB 1.602 33.327 31.823 -0.163 0.000 0.988 138 V HN 0.700 nan 8.190 nan 0.000 0.431 139 H N 3.521 122.438 119.070 -0.256 0.000 3.008 139 H HA 0.452 5.008 4.556 -0.000 0.000 0.268 139 H C 0.847 175.934 175.328 -0.403 0.000 1.323 139 H CA -0.237 55.750 56.048 -0.102 0.000 1.401 139 H CB 0.578 30.385 29.762 0.074 0.000 1.556 139 H HN 0.807 nan 8.280 nan 0.000 0.502 140 G N 4.994 113.517 108.800 -0.461 0.000 2.916 140 G HA2 0.115 4.074 3.960 -0.001 0.000 0.280 140 G HA3 0.115 4.074 3.960 -0.001 0.000 0.280 140 G C -0.522 173.964 174.900 -0.690 0.000 0.758 140 G CA -0.333 43.969 45.100 -1.330 0.000 1.993 140 G HN 0.722 nan 8.290 nan 0.000 0.564 141 E N 0.378 120.277 120.200 -0.501 0.000 2.290 141 E HA 0.301 4.650 4.350 -0.001 0.000 0.274 141 E C -0.113 176.562 176.600 0.125 0.000 0.889 141 E CA -0.862 55.543 56.400 0.008 0.000 0.760 141 E CB 2.841 32.652 29.700 0.186 0.000 1.206 141 E HN 0.273 nan 8.360 nan 0.000 0.419 142 V N 0.037 120.086 119.914 0.225 0.000 3.133 142 V HA 0.428 4.547 4.120 -0.001 0.000 0.305 142 V C 0.662 176.833 176.094 0.129 0.000 1.084 142 V CA -0.002 62.424 62.300 0.211 0.000 1.089 142 V CB 1.169 33.105 31.823 0.187 0.000 1.073 142 V HN 0.918 nan 8.190 nan 0.000 0.477 143 T N -2.026 112.600 114.554 0.120 0.000 3.170 143 T HA 0.217 4.567 4.350 -0.001 0.000 0.288 143 T C 0.486 175.233 174.700 0.077 0.000 0.992 143 T CA -0.006 62.138 62.100 0.073 0.000 0.909 143 T CB -0.834 68.057 68.868 0.039 0.000 1.133 143 T HN 0.891 nan 8.240 nan 0.000 0.530 144 H N 1.694 120.783 119.070 0.032 0.000 3.107 144 H HA 0.302 4.858 4.556 -0.001 0.000 0.301 144 H C 1.663 177.002 175.328 0.018 0.000 0.981 144 H CA 0.488 56.550 56.048 0.023 0.000 1.443 144 H CB 1.062 30.838 29.762 0.024 0.000 1.479 144 H HN 0.353 nan 8.280 nan 0.000 0.564 145 A N 4.599 127.131 122.820 -0.479 0.000 1.958 145 A HA -0.240 4.080 4.320 -0.001 0.000 0.221 145 A C 1.686 179.169 177.584 -0.169 0.000 1.178 145 A CA 1.968 53.832 52.037 -0.288 0.000 0.642 145 A CB -0.243 18.582 19.000 -0.291 0.000 0.816 145 A HN 0.911 nan 8.150 nan 0.000 0.453 146 D N -0.793 119.511 120.400 -0.160 0.000 2.336 146 D HA 0.115 4.754 4.640 -0.001 0.000 0.229 146 D C 0.177 176.539 176.300 0.103 0.000 1.061 146 D CA 0.077 54.103 54.000 0.044 0.000 0.875 146 D CB -0.175 40.664 40.800 0.065 0.000 0.904 146 D HN 0.485 nan 8.370 nan 0.000 0.525 147 I N 1.596 122.228 120.570 0.103 0.000 2.342 147 I HA 0.040 4.209 4.170 -0.001 0.000 0.291 147 I C 0.367 176.525 176.117 0.069 0.000 1.010 147 I CA -0.754 60.608 61.300 0.103 0.000 1.308 147 I CB 1.052 39.123 38.000 0.118 0.000 1.400 147 I HN -0.243 nan 8.210 nan 0.000 0.488 148 D N 5.089 125.537 120.400 0.080 0.000 2.493 148 D HA -0.056 4.583 4.640 -0.001 0.000 0.240 148 D C 1.237 177.576 176.300 0.065 0.000 1.142 148 D CA 0.294 54.349 54.000 0.091 0.000 0.872 148 D CB 0.868 41.748 40.800 0.134 0.000 1.173 148 D HN 0.534 nan 8.370 nan 0.000 0.467 149 I N 3.390 123.959 120.570 -0.002 0.000 2.236 149 I HA -0.300 3.869 4.170 -0.001 0.000 0.249 149 I C 1.218 177.220 176.117 -0.193 0.000 1.102 149 I CA 1.344 62.562 61.300 -0.137 0.000 1.365 149 I CB -0.058 37.781 38.000 -0.269 0.000 1.051 149 I HN 0.530 nan 8.210 nan 0.000 0.420 150 F N 0.481 120.453 119.950 0.036 0.000 2.604 150 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 150 F C 1.652 177.454 175.800 0.003 0.000 1.131 150 F CA 0.652 58.664 58.000 0.020 0.000 1.457 150 F CB -0.254 38.767 39.000 0.034 0.000 1.095 150 F HN 0.147 nan 8.300 nan 0.000 0.574 151 D N -0.795 119.693 120.400 0.147 0.000 2.379 151 D HA 0.067 4.707 4.640 -0.001 0.000 0.208 151 D C 1.948 178.295 176.300 0.079 0.000 1.065 151 D CA 0.169 54.232 54.000 0.106 0.000 0.848 151 D CB -0.075 40.789 40.800 0.108 0.000 0.949 151 D HN 0.213 nan 8.370 nan 0.000 0.509 152 R N 0.773 121.309 120.500 0.061 0.000 2.127 152 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 152 R C 1.972 178.343 176.300 0.119 0.000 1.134 152 R CA 1.010 57.159 56.100 0.081 0.000 0.975 152 R CB 0.008 30.346 30.300 0.064 0.000 0.865 152 R HN 0.263 nan 8.270 nan 0.000 0.447 153 E N 0.830 121.079 120.200 0.082 0.000 2.016 153 E HA -0.145 4.205 4.350 -0.001 0.000 0.190 153 E C 2.105 178.812 176.600 0.178 0.000 0.985 153 E CA 0.973 57.447 56.400 0.123 0.000 0.802 153 E CB -0.075 29.634 29.700 0.015 0.000 0.762 153 E HN 0.331 nan 8.360 nan 0.000 0.448 154 A N 1.697 124.571 122.820 0.090 0.000 1.917 154 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 154 A C 2.158 179.792 177.584 0.084 0.000 1.182 154 A CA 1.602 53.686 52.037 0.078 0.000 0.633 154 A CB -0.622 18.410 19.000 0.053 0.000 0.819 154 A HN 0.172 nan 8.150 nan 0.000 0.448 155 R N -1.821 118.737 120.500 0.097 0.000 2.105 155 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 155 R C 1.957 178.304 176.300 0.079 0.000 1.135 155 R CA 1.541 57.688 56.100 0.079 0.000 0.967 155 R CB -0.948 29.405 30.300 0.088 0.000 0.861 155 R HN 0.667 nan 8.270 nan 0.000 0.442 156 F N 1.638 121.585 119.950 -0.005 0.000 2.171 156 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 156 F C 2.082 177.813 175.800 -0.114 0.000 1.090 156 F CA 1.033 59.010 58.000 -0.038 0.000 1.293 156 F CB -0.186 38.810 39.000 -0.008 0.000 1.013 156 F HN -0.136 nan 8.300 nan 0.000 0.486 157 I N 0.693 121.239 120.570 -0.040 0.000 2.069 157 I HA -0.359 3.810 4.170 -0.001 0.000 0.237 157 I C 2.323 178.235 176.117 -0.342 0.000 1.053 157 I CA 2.221 63.351 61.300 -0.284 0.000 1.311 157 I CB -0.763 37.077 38.000 -0.267 0.000 1.030 157 I HN 0.190 nan 8.210 nan 0.000 0.398 158 E N 1.106 121.189 120.200 -0.196 0.000 2.072 158 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 158 E C 2.009 178.506 176.600 -0.171 0.000 0.985 158 E CA 1.656 57.969 56.400 -0.144 0.000 0.801 158 E CB -0.450 29.208 29.700 -0.070 0.000 0.750 158 E HN 0.513 nan 8.360 nan 0.000 0.452 159 S N -0.247 115.337 115.700 -0.192 0.000 2.496 159 S HA 0.068 4.538 4.470 -0.001 0.000 0.224 159 S C 1.716 176.140 174.600 -0.293 0.000 0.996 159 S CA 0.568 58.655 58.200 -0.189 0.000 0.927 159 S CB 0.411 63.538 63.200 -0.123 0.000 0.774 159 S HN 0.164 nan 8.310 nan 0.000 0.524 160 V N -0.317 119.279 119.914 -0.530 0.000 3.261 160 V HA 0.215 4.335 4.120 -0.001 0.000 0.212 160 V C 1.877 177.556 176.094 -0.691 0.000 1.381 160 V CA 0.521 62.408 62.300 -0.688 0.000 1.322 160 V CB -0.524 30.649 31.823 -1.084 0.000 1.188 160 V HN 0.309 nan 8.190 nan 0.000 0.520 161 M N 1.537 120.569 119.600 -0.947 0.000 2.255 161 M HA -0.217 4.263 4.480 -0.001 0.000 0.260 161 M C 2.059 178.225 176.300 -0.222 0.000 1.069 161 M CA 2.774 57.752 55.300 -0.536 0.000 1.089 161 M CB -0.619 31.661 32.600 -0.533 0.000 1.269 161 M HN 0.423 nan 8.290 nan 0.000 0.434 162 E N -0.340 119.759 120.200 -0.168 0.000 2.035 162 E HA -0.176 4.174 4.350 -0.001 0.000 0.204 162 E C -0.737 175.844 176.600 -0.032 0.000 1.025 162 E CA 2.698 59.111 56.400 0.021 0.000 0.835 162 E CB -1.618 28.107 29.700 0.041 0.000 0.764 162 E HN 0.369 nan 8.360 nan 0.000 0.457 163 P HA -0.203 nan 4.420 nan 0.000 0.216 163 P C 1.665 178.922 177.300 -0.071 0.000 1.157 163 P CA 1.325 64.378 63.100 -0.079 0.000 0.880 163 P CB -0.232 31.401 31.700 -0.110 0.000 0.791 164 L N -0.131 121.029 121.223 -0.104 0.000 1.971 164 L HA -0.191 4.149 4.340 -0.001 0.000 0.215 164 L C 2.556 179.403 176.870 -0.039 0.000 1.072 164 L CA 2.025 56.817 54.840 -0.080 0.000 0.758 164 L CB -1.091 40.905 42.059 -0.106 0.000 0.889 164 L HN -0.193 nan 8.230 nan 0.000 0.433 165 R N -0.939 119.550 120.500 -0.017 0.000 2.091 165 R HA -0.201 4.139 4.340 -0.001 0.000 0.238 165 R C 2.239 178.542 176.300 0.005 0.000 1.136 165 R CA 1.871 57.979 56.100 0.013 0.000 0.959 165 R CB -0.499 29.838 30.300 0.062 0.000 0.856 165 R HN 0.578 nan 8.270 nan 0.000 0.437 166 Q N -0.186 119.615 119.800 0.002 0.000 2.226 166 Q HA -0.125 4.215 4.340 -0.001 0.000 0.204 166 Q C 2.084 178.077 176.000 -0.011 0.000 0.975 166 Q CA 1.068 56.870 55.803 -0.002 0.000 0.866 166 Q CB -0.017 28.720 28.738 -0.002 0.000 0.915 166 Q HN 0.202 nan 8.270 nan 0.000 0.440 167 R N 0.152 120.641 120.500 -0.019 0.000 2.254 167 R HA 0.090 4.430 4.340 -0.001 0.000 0.195 167 R C -0.142 176.146 176.300 -0.020 0.000 0.957 167 R CA 0.370 56.458 56.100 -0.021 0.000 1.024 167 R CB 0.541 30.825 30.300 -0.027 0.000 0.952 167 R HN 0.187 nan 8.270 nan 0.000 0.484 168 L N 1.660 122.871 121.223 -0.020 0.000 2.529 168 L HA 0.206 4.546 4.340 -0.001 0.000 0.246 168 L C 1.202 178.062 176.870 -0.017 0.000 1.394 168 L CA -0.366 54.461 54.840 -0.022 0.000 0.906 168 L CB 1.715 43.758 42.059 -0.028 0.000 1.170 168 L HN 0.061 nan 8.230 nan 0.000 0.501 169 T N -2.156 112.390 114.554 -0.015 0.000 2.721 169 T HA -0.266 4.084 4.350 -0.001 0.000 0.268 169 T C 1.340 176.032 174.700 -0.014 0.000 1.038 169 T CA 1.587 63.680 62.100 -0.012 0.000 1.145 169 T CB 0.018 68.879 68.868 -0.013 0.000 0.858 169 T HN 0.488 nan 8.240 nan 0.000 0.459 170 A N 0.022 122.829 122.820 -0.022 0.000 2.500 170 A HA 0.610 4.930 4.320 -0.001 0.000 0.267 170 A C 0.487 178.047 177.584 -0.039 0.000 1.290 170 A CA -0.624 51.395 52.037 -0.031 0.000 0.928 170 A CB -0.148 18.831 19.000 -0.035 0.000 1.066 170 A HN 0.448 nan 8.150 nan 0.000 0.516 171 L N 0.884 122.090 121.223 -0.028 0.000 2.410 171 L HA 0.268 4.607 4.340 -0.001 0.000 0.273 171 L C 0.007 176.870 176.870 -0.010 0.000 1.144 171 L CA 0.409 55.230 54.840 -0.031 0.000 0.863 171 L CB 0.287 42.332 42.059 -0.023 0.000 1.140 171 L HN 0.170 nan 8.230 nan 0.000 0.463 172 K N 4.163 124.545 120.400 -0.029 0.000 2.227 172 K HA 0.567 4.886 4.320 -0.001 0.000 0.280 172 K C -1.223 175.443 176.600 0.110 0.000 1.041 172 K CA -0.526 55.776 56.287 0.024 0.000 0.905 172 K CB 1.439 33.843 32.500 -0.160 0.000 1.068 172 K HN 0.424 nan 8.250 nan 0.000 0.470 173 V N 3.608 123.652 119.914 0.217 0.000 2.588 173 V HA 0.284 4.404 4.120 -0.001 0.000 0.304 173 V C -0.592 175.548 176.094 0.077 0.000 1.042 173 V CA -1.004 61.371 62.300 0.126 0.000 0.877 173 V CB 2.028 33.897 31.823 0.077 0.000 0.996 173 V HN 0.419 nan 8.190 nan 0.000 0.425 174 V N 5.020 124.947 119.914 0.021 0.000 2.347 174 V HA 0.366 4.486 4.120 -0.001 0.000 0.280 174 V C -0.282 175.833 176.094 0.035 0.000 1.021 174 V CA -0.343 61.919 62.300 -0.062 0.000 0.847 174 V CB 1.443 33.252 31.823 -0.023 0.000 0.990 174 V HN 0.790 nan 8.190 nan 0.000 0.444 175 F N 5.001 124.880 119.950 -0.119 0.000 2.462 175 F HA 0.298 4.824 4.527 -0.001 0.000 0.354 175 F C 1.055 176.760 175.800 -0.158 0.000 1.192 175 F CA -0.855 57.094 58.000 -0.085 0.000 1.173 175 F CB 0.314 39.309 39.000 -0.009 0.000 1.402 175 F HN 0.545 nan 8.300 nan 0.000 0.595 176 E N 3.990 124.252 120.200 0.104 0.000 2.436 176 E HA -0.121 4.228 4.350 -0.001 0.000 0.262 176 E C 0.247 176.653 176.600 -0.322 0.000 1.063 176 E CA 0.112 56.406 56.400 -0.177 0.000 0.944 176 E CB 0.081 29.597 29.700 -0.305 0.000 0.950 176 E HN 0.690 nan 8.360 nan 0.000 0.444 177 H N -1.120 117.895 119.070 -0.091 0.000 1.968 177 H HA -0.216 4.339 4.556 -0.000 0.000 0.317 177 H C 0.187 175.299 175.328 -0.359 0.000 0.854 177 H CA 0.423 56.341 56.048 -0.218 0.000 1.048 177 H CB -2.455 27.147 29.762 -0.267 0.000 1.569 177 H HN 0.445 nan 8.280 nan 0.000 0.301 178 I N -1.366 119.070 120.570 -0.223 0.000 2.754 178 I HA 0.304 4.474 4.170 -0.001 0.000 0.285 178 I C 1.026 176.912 176.117 -0.385 0.000 1.166 178 I CA 0.289 61.339 61.300 -0.416 0.000 1.417 178 I CB 1.343 38.996 38.000 -0.578 0.000 1.382 178 I HN 0.557 nan 8.210 nan 0.000 0.588 179 T N -0.210 114.107 114.554 -0.395 0.000 3.087 179 T HA 0.200 4.550 4.350 -0.001 0.000 0.283 179 T C 0.540 175.135 174.700 -0.174 0.000 0.956 179 T CA 0.335 62.236 62.100 -0.332 0.000 0.894 179 T CB -0.297 68.306 68.868 -0.442 0.000 1.160 179 T HN 0.905 nan 8.240 nan 0.000 0.532 180 T N -1.174 113.258 114.554 -0.203 0.000 2.924 180 T HA 0.530 4.880 4.350 -0.001 0.000 0.291 180 T C 0.796 175.532 174.700 0.060 0.000 1.045 180 T CA -0.876 61.127 62.100 -0.162 0.000 1.015 180 T CB 2.847 71.538 68.868 -0.295 0.000 1.103 180 T HN 0.007 nan 8.240 nan 0.000 0.496 181 K N 0.547 121.183 120.400 0.394 0.000 2.057 181 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 181 K C 1.184 177.842 176.600 0.097 0.000 1.049 181 K CA 2.065 58.467 56.287 0.190 0.000 0.931 181 K CB -0.456 32.129 32.500 0.143 0.000 0.714 181 K HN 0.698 nan 8.250 nan 0.000 0.440 182 D N 0.399 120.869 120.400 0.117 0.000 2.137 182 D HA -0.227 4.412 4.640 -0.001 0.000 0.189 182 D C 1.827 178.157 176.300 0.051 0.000 0.998 182 D CA 2.073 56.118 54.000 0.075 0.000 0.839 182 D CB -0.273 40.562 40.800 0.059 0.000 0.962 182 D HN 0.371 nan 8.370 nan 0.000 0.446 183 A N 0.623 123.424 122.820 -0.031 0.000 1.940 183 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 183 A C 2.242 179.770 177.584 -0.094 0.000 1.176 183 A CA 2.272 54.235 52.037 -0.123 0.000 0.631 183 A CB -1.030 17.668 19.000 -0.504 0.000 0.814 183 A HN 0.254 nan 8.150 nan 0.000 0.446 184 A N 0.316 123.078 122.820 -0.096 0.000 1.865 184 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 184 A C 1.802 179.318 177.584 -0.115 0.000 1.191 184 A CA 2.027 53.997 52.037 -0.112 0.000 0.623 184 A CB -0.725 18.225 19.000 -0.082 0.000 0.826 184 A HN 0.475 nan 8.150 nan 0.000 0.444 185 D N -1.800 118.570 120.400 -0.049 0.000 2.117 185 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 185 D C 1.723 178.022 176.300 -0.002 0.000 0.987 185 D CA 1.651 55.626 54.000 -0.041 0.000 0.829 185 D CB -0.558 40.245 40.800 0.007 0.000 0.961 185 D HN 0.616 nan 8.370 nan 0.000 0.460 186 Y N 1.513 121.786 120.300 -0.045 0.000 2.181 186 Y HA -0.231 4.318 4.550 -0.000 0.000 0.288 186 Y C 2.219 178.113 175.900 -0.010 0.000 1.146 186 Y CA 1.227 59.330 58.100 0.005 0.000 1.164 186 Y CB -0.269 38.245 38.460 0.090 0.000 0.982 186 Y HN -0.203 nan 8.280 nan 0.000 0.515 187 V N 0.953 120.899 119.914 0.055 0.000 2.307 187 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 187 V C 2.523 178.452 176.094 -0.276 0.000 1.045 187 V CA 2.207 64.475 62.300 -0.053 0.000 1.024 187 V CB -0.729 31.087 31.823 -0.013 0.000 0.651 187 V HN 0.354 nan 8.190 nan 0.000 0.449 188 R N 0.051 120.260 120.500 -0.484 0.000 2.170 188 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 188 R C 1.024 177.121 176.300 -0.338 0.000 1.145 188 R CA 1.836 57.482 56.100 -0.756 0.000 0.984 188 R CB -0.124 29.841 30.300 -0.558 0.000 0.869 188 R HN 0.506 nan 8.270 nan 0.000 0.455 189 D N -0.793 119.479 120.400 -0.214 0.000 2.395 189 D HA 0.141 4.781 4.640 -0.001 0.000 0.213 189 D C 0.434 176.645 176.300 -0.148 0.000 1.110 189 D CA 0.181 54.100 54.000 -0.134 0.000 0.835 189 D CB 0.720 41.453 40.800 -0.111 0.000 0.965 189 D HN 0.292 nan 8.370 nan 0.000 0.505 190 G N 0.821 109.515 108.800 -0.176 0.000 2.553 190 G HA2 0.241 4.200 3.960 -0.001 0.000 0.278 190 G HA3 0.241 4.200 3.960 -0.001 0.000 0.278 190 G C 0.445 175.327 174.900 -0.030 0.000 1.349 190 G CA -0.442 44.547 45.100 -0.186 0.000 1.037 190 G HN 0.203 nan 8.290 nan 0.000 0.508 191 N N -1.975 116.720 118.700 -0.009 0.000 2.478 191 N HA 0.134 4.874 4.740 -0.001 0.000 0.275 191 N C 0.949 176.515 175.510 0.094 0.000 1.221 191 N CA -0.221 52.850 53.050 0.036 0.000 0.979 191 N CB 0.771 39.267 38.487 0.016 0.000 1.202 191 N HN 0.705 nan 8.380 nan 0.000 0.564 192 E N -0.961 119.289 120.200 0.083 0.000 2.510 192 E HA -0.148 4.202 4.350 -0.001 0.000 0.202 192 E C 0.332 177.040 176.600 0.181 0.000 1.072 192 E CA 0.736 57.204 56.400 0.113 0.000 0.883 192 E CB -0.259 29.471 29.700 0.050 0.000 0.818 192 E HN 0.522 nan 8.360 nan 0.000 0.548 193 R N 0.383 120.980 120.500 0.162 0.000 2.427 193 R HA 0.296 4.636 4.340 -0.001 0.000 0.262 193 R C -0.393 176.131 176.300 0.373 0.000 0.943 193 R CA -0.234 55.986 56.100 0.199 0.000 1.081 193 R CB 0.386 30.722 30.300 0.059 0.000 1.166 193 R HN 0.124 nan 8.270 nan 0.000 0.534 194 L N -0.098 121.313 121.223 0.315 0.000 2.381 194 L HA 0.764 5.104 4.340 -0.001 0.000 0.274 194 L C -1.224 175.625 176.870 -0.035 0.000 0.988 194 L CA -0.538 54.398 54.840 0.159 0.000 0.824 194 L CB 1.764 43.885 42.059 0.103 0.000 1.263 194 L HN 0.009 nan 8.230 nan 0.000 0.410 195 A N 3.632 126.231 122.820 -0.367 0.000 2.530 195 A HA 1.056 5.376 4.320 -0.001 0.000 0.288 195 A C -1.334 176.043 177.584 -0.345 0.000 1.172 195 A CA -0.163 51.551 52.037 -0.537 0.000 0.733 195 A CB 1.657 19.847 19.000 -1.349 0.000 1.320 195 A HN 1.359 nan 8.150 nan 0.000 0.419 196 A N -0.415 122.133 122.820 -0.452 0.000 2.572 196 A HA 0.860 5.179 4.320 -0.001 0.000 0.295 196 A C -0.235 177.011 177.584 -0.563 0.000 1.072 196 A CA 0.136 51.962 52.037 -0.352 0.000 0.691 196 A CB 1.094 19.989 19.000 -0.175 0.000 1.291 196 A HN 1.927 nan 8.150 nan 0.000 0.404 197 T N -0.953 113.409 114.554 -0.319 0.000 2.940 197 T HA 0.830 5.180 4.350 -0.001 0.000 0.288 197 T C -0.407 174.288 174.700 -0.008 0.000 1.033 197 T CA -0.560 61.430 62.100 -0.182 0.000 1.033 197 T CB 1.002 69.870 68.868 -0.001 0.000 1.079 197 T HN 0.583 nan 8.240 nan 0.000 0.496 198 I N 1.846 122.522 120.570 0.176 0.000 2.610 198 I HA 0.321 4.490 4.170 -0.001 0.000 0.289 198 I C 0.505 176.896 176.117 0.456 0.000 1.163 198 I CA -0.994 60.467 61.300 0.268 0.000 1.044 198 I CB 2.659 40.833 38.000 0.289 0.000 1.251 198 I HN 0.983 nan 8.210 nan 0.000 0.424 199 T N 2.233 117.001 114.554 0.358 0.000 2.849 199 T HA 0.348 4.698 4.350 -0.001 0.000 0.284 199 T C -1.770 173.033 174.700 0.172 0.000 1.004 199 T CA -1.459 60.822 62.100 0.302 0.000 1.021 199 T CB 1.408 70.397 68.868 0.201 0.000 1.013 199 T HN 0.367 nan 8.240 nan 0.000 0.527 200 P HA -0.133 nan 4.420 nan 0.000 0.218 200 P C 1.801 178.999 177.300 -0.171 0.000 1.152 200 P CA 1.041 63.889 63.100 -0.419 0.000 0.826 200 P CB -0.023 31.344 31.700 -0.555 0.000 0.790 201 Q N 0.728 120.388 119.800 -0.234 0.000 2.096 201 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 201 Q C 1.645 177.608 176.000 -0.062 0.000 0.982 201 Q CA 1.906 57.664 55.803 -0.076 0.000 0.850 201 Q CB -1.856 26.759 28.738 -0.205 0.000 0.901 201 Q HN 0.394 nan 8.270 nan 0.000 0.422 202 H N 0.179 119.265 119.070 0.026 0.000 2.546 202 H HA 0.159 4.715 4.556 -0.001 0.000 0.277 202 H C 1.795 177.133 175.328 0.017 0.000 1.004 202 H CA 0.940 57.013 56.048 0.042 0.000 1.231 202 H CB 0.179 29.952 29.762 0.020 0.000 1.382 202 H HN 0.145 nan 8.280 nan 0.000 0.580 203 L N -0.904 120.356 121.223 0.062 0.000 2.357 203 L HA 0.058 4.398 4.340 -0.001 0.000 0.211 203 L C 1.789 178.585 176.870 -0.122 0.000 1.075 203 L CA 0.440 55.274 54.840 -0.009 0.000 0.830 203 L CB 0.035 42.091 42.059 -0.004 0.000 0.996 203 L HN 0.301 nan 8.230 nan 0.000 0.467 204 M N -1.333 118.115 119.600 -0.254 0.000 2.334 204 M HA 0.095 4.574 4.480 -0.001 0.000 0.266 204 M C 0.058 175.849 176.300 -0.849 0.000 1.082 204 M CA 1.303 56.240 55.300 -0.604 0.000 1.141 204 M CB 0.295 32.318 32.600 -0.962 0.000 1.380 204 M HN -0.024 nan 8.290 nan 0.000 0.440 205 F N -0.214 119.661 119.950 -0.125 0.000 2.691 205 F HA 0.393 4.919 4.527 -0.000 0.000 0.334 205 F C -0.123 175.729 175.800 0.087 0.000 1.107 205 F CA -1.296 56.566 58.000 -0.231 0.000 0.991 205 F CB 1.199 40.073 39.000 -0.210 0.000 1.400 205 F HN 0.021 nan 8.300 nan 0.000 0.503 206 N N -1.416 117.641 118.700 0.595 0.000 2.774 206 N HA 0.317 5.057 4.740 -0.001 0.000 0.264 206 N C 0.141 175.866 175.510 0.358 0.000 1.415 206 N CA -1.082 52.208 53.050 0.400 0.000 0.815 206 N CB 1.131 39.793 38.487 0.290 0.000 1.514 206 N HN 0.572 nan 8.380 nan 0.000 0.523 207 R N -0.063 120.586 120.500 0.248 0.000 2.139 207 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 207 R C 0.327 176.701 176.300 0.122 0.000 1.145 207 R CA 1.671 57.895 56.100 0.207 0.000 0.976 207 R CB -0.861 29.565 30.300 0.209 0.000 0.866 207 R HN 0.495 nan 8.270 nan 0.000 0.449 208 N N 0.879 119.613 118.700 0.056 0.000 2.149 208 N HA -0.140 4.600 4.740 -0.001 0.000 0.188 208 N C 1.376 176.831 175.510 -0.093 0.000 1.019 208 N CA 1.608 54.623 53.050 -0.060 0.000 0.857 208 N CB -0.430 37.966 38.487 -0.153 0.000 0.997 208 N HN 0.521 nan 8.380 nan 0.000 0.426 209 H N -0.830 118.267 119.070 0.045 0.000 2.456 209 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 209 H C 1.872 177.145 175.328 -0.093 0.000 1.079 209 H CA 1.177 57.205 56.048 -0.034 0.000 1.322 209 H CB -0.002 29.717 29.762 -0.070 0.000 1.388 209 H HN 0.229 nan 8.280 nan 0.000 0.538 210 M N -0.325 119.320 119.600 0.075 0.000 2.514 210 M HA 0.083 4.562 4.480 -0.001 0.000 0.258 210 M C 0.437 176.755 176.300 0.030 0.000 1.119 210 M CA 1.126 56.451 55.300 0.042 0.000 1.111 210 M CB 0.598 33.259 32.600 0.103 0.000 1.390 210 M HN 0.234 nan 8.290 nan 0.000 0.475 211 L N -0.750 120.488 121.223 0.026 0.000 2.878 211 L HA 0.298 4.638 4.340 -0.001 0.000 0.253 211 L C -0.081 176.783 176.870 -0.011 0.000 1.135 211 L CA -0.495 54.353 54.840 0.013 0.000 0.943 211 L CB 1.256 43.336 42.059 0.035 0.000 1.307 211 L HN -0.137 nan 8.230 nan 0.000 0.545 212 V N 1.103 121.001 119.914 -0.027 0.000 2.498 212 V HA 0.466 4.586 4.120 -0.001 0.000 0.279 212 V C 1.274 177.348 176.094 -0.032 0.000 1.048 212 V CA 0.601 62.878 62.300 -0.038 0.000 0.967 212 V CB 0.787 32.571 31.823 -0.064 0.000 0.988 212 V HN 0.532 nan 8.190 nan 0.000 0.473 213 G N 3.427 112.211 108.800 -0.026 0.000 2.179 213 G HA2 0.090 4.049 3.960 -0.001 0.000 0.260 213 G HA3 0.090 4.049 3.960 -0.001 0.000 0.260 213 G C 0.610 175.499 174.900 -0.018 0.000 0.977 213 G CA -0.037 45.051 45.100 -0.021 0.000 0.641 213 G HN 2.103 nan 8.290 nan 0.000 0.533 214 G N -2.654 106.135 108.800 -0.019 0.000 2.345 214 G HA2 0.479 4.439 3.960 -0.001 0.000 0.310 214 G HA3 0.479 4.439 3.960 -0.001 0.000 0.310 214 G C -0.866 174.020 174.900 -0.023 0.000 1.476 214 G CA 0.225 45.313 45.100 -0.020 0.000 0.978 214 G HN 1.612 nan 8.290 nan 0.000 0.656 215 V N 0.919 120.814 119.914 -0.031 0.000 2.406 215 V HA 0.690 4.809 4.120 -0.001 0.000 0.272 215 V C 0.385 176.450 176.094 -0.048 0.000 1.043 215 V CA -0.624 61.652 62.300 -0.040 0.000 0.915 215 V CB 0.689 32.477 31.823 -0.058 0.000 0.988 215 V HN 0.642 nan 8.190 nan 0.000 0.466 216 R N 8.198 128.676 120.500 -0.038 0.000 2.346 216 R HA 0.340 4.679 4.340 -0.001 0.000 0.309 216 R C -1.777 174.491 176.300 -0.053 0.000 1.119 216 R CA -1.673 54.404 56.100 -0.038 0.000 1.112 216 R CB 1.077 31.361 30.300 -0.027 0.000 1.132 216 R HN 0.598 nan 8.270 nan 0.000 0.538 217 P HA -0.194 nan 4.420 nan 0.000 0.219 217 P C 0.513 177.704 177.300 -0.181 0.000 1.146 217 P CA 1.306 64.286 63.100 -0.200 0.000 0.808 217 P CB 0.165 31.658 31.700 -0.345 0.000 0.779 218 H N -0.753 118.358 119.070 0.068 0.000 2.521 218 H HA 0.070 4.626 4.556 -0.000 0.000 0.286 218 H C 1.821 177.228 175.328 0.133 0.000 1.034 218 H CA 0.778 56.888 56.048 0.103 0.000 1.278 218 H CB -0.295 29.520 29.762 0.089 0.000 1.386 218 H HN 0.243 nan 8.280 nan 0.000 0.567 219 L N -0.008 121.299 121.223 0.140 0.000 2.607 219 L HA 0.039 4.379 4.340 -0.001 0.000 0.228 219 L C 0.212 177.146 176.870 0.106 0.000 1.123 219 L CA -0.250 54.655 54.840 0.109 0.000 0.890 219 L CB 0.066 42.120 42.059 -0.008 0.000 1.103 219 L HN 0.100 nan 8.230 nan 0.000 0.468 220 Y N 2.117 122.407 120.300 -0.017 0.000 2.393 220 Y HA 0.347 4.897 4.550 -0.000 0.000 0.338 220 Y C 0.174 176.058 175.900 -0.025 0.000 1.029 220 Y CA -1.303 56.777 58.100 -0.034 0.000 1.239 220 Y CB 0.381 38.801 38.460 -0.068 0.000 1.170 220 Y HN 0.213 nan 8.280 nan 0.000 0.515 221 C N 5.154 124.123 119.300 -0.552 0.000 3.320 221 C HA 0.782 5.242 4.460 -0.001 0.000 0.335 221 C C -1.557 173.169 174.990 -0.440 0.000 1.430 221 C CA -1.625 57.120 59.018 -0.455 0.000 1.271 221 C CB 0.904 28.528 27.740 -0.193 0.000 1.609 221 C HN 0.823 nan 8.230 nan 0.000 0.457 222 L N 1.426 122.483 121.223 -0.276 0.000 2.362 222 L HA 0.668 5.007 4.340 -0.001 0.000 0.271 222 L C -2.311 174.354 176.870 -0.342 0.000 1.002 222 L CA -1.786 52.931 54.840 -0.205 0.000 0.818 222 L CB 2.217 44.238 42.059 -0.063 0.000 1.298 222 L HN 0.508 nan 8.230 nan 0.000 0.420 223 P HA 0.131 nan 4.420 nan 0.000 0.272 223 P C -0.213 177.021 177.300 -0.110 0.000 1.230 223 P CA -0.340 62.606 63.100 -0.257 0.000 0.788 223 P CB 0.819 32.331 31.700 -0.314 0.000 0.949 224 I N 1.500 121.994 120.570 -0.126 0.000 2.880 224 I HA -0.115 4.054 4.170 -0.001 0.000 0.296 224 I C 0.391 176.588 176.117 0.133 0.000 1.220 224 I CA 0.192 61.446 61.300 -0.077 0.000 1.435 224 I CB 0.057 37.879 38.000 -0.295 0.000 1.339 224 I HN 0.158 nan 8.210 nan 0.000 0.583 225 L N 8.107 129.450 121.223 0.200 0.000 2.525 225 L HA 0.024 4.364 4.340 -0.001 0.000 0.278 225 L C 0.458 177.569 176.870 0.401 0.000 1.218 225 L CA 0.367 55.381 54.840 0.289 0.000 0.878 225 L CB -0.116 42.077 42.059 0.223 0.000 1.127 225 L HN 0.599 nan 8.230 nan 0.000 0.492 226 K N 3.137 123.748 120.400 0.352 0.000 2.450 226 K HA 0.439 4.759 4.320 -0.001 0.000 0.248 226 K C -0.280 176.478 176.600 0.262 0.000 1.056 226 K CA -1.034 55.459 56.287 0.343 0.000 0.974 226 K CB 0.554 33.178 32.500 0.206 0.000 1.334 226 K HN 0.419 nan 8.250 nan 0.000 0.516 227 R N 1.902 122.550 120.500 0.247 0.000 2.679 227 R HA -0.048 4.292 4.340 -0.001 0.000 0.268 227 R C 1.373 177.756 176.300 0.137 0.000 1.044 227 R CA 0.247 56.431 56.100 0.140 0.000 1.105 227 R CB 0.248 30.620 30.300 0.121 0.000 0.989 227 R HN 0.647 nan 8.270 nan 0.000 0.447 228 N N 3.962 122.708 118.700 0.076 0.000 2.247 228 N HA -0.238 4.502 4.740 -0.001 0.000 0.189 228 N C 1.529 177.048 175.510 0.014 0.000 1.009 228 N CA 1.041 54.132 53.050 0.068 0.000 0.872 228 N CB 0.054 38.567 38.487 0.044 0.000 0.980 228 N HN 0.606 nan 8.380 nan 0.000 0.436 229 I N 1.301 121.827 120.570 -0.074 0.000 2.264 229 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 229 I C 1.757 177.757 176.117 -0.196 0.000 1.111 229 I CA 1.542 62.732 61.300 -0.183 0.000 1.382 229 I CB -0.764 37.053 38.000 -0.305 0.000 1.060 229 I HN 0.322 nan 8.210 nan 0.000 0.418 230 H N -0.000 119.084 119.070 0.023 0.000 2.363 230 H HA -0.156 4.400 4.556 -0.001 0.000 0.301 230 H C 2.032 177.373 175.328 0.023 0.000 1.074 230 H CA 1.521 57.582 56.048 0.022 0.000 1.354 230 H CB -0.299 29.489 29.762 0.043 0.000 1.397 230 H HN 0.501 nan 8.280 nan 0.000 0.516 231 Q N 0.676 120.570 119.800 0.157 0.000 2.170 231 Q HA -0.151 4.189 4.340 -0.001 0.000 0.203 231 Q C 1.712 177.737 176.000 0.041 0.000 0.976 231 Q CA 0.990 56.858 55.803 0.108 0.000 0.858 231 Q CB 0.314 29.125 28.738 0.122 0.000 0.907 231 Q HN 0.330 nan 8.270 nan 0.000 0.433 232 Q N -0.081 119.732 119.800 0.020 0.000 2.119 232 Q HA -0.054 4.286 4.340 -0.001 0.000 0.201 232 Q C 1.962 177.947 176.000 -0.025 0.000 0.972 232 Q CA 1.370 57.166 55.803 -0.012 0.000 0.847 232 Q CB -0.419 28.306 28.738 -0.022 0.000 0.903 232 Q HN 0.481 nan 8.270 nan 0.000 0.433 233 A N 0.794 123.605 122.820 -0.016 0.000 1.902 233 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 233 A C 2.245 179.809 177.584 -0.034 0.000 1.181 233 A CA 1.003 53.026 52.037 -0.022 0.000 0.623 233 A CB -0.634 18.369 19.000 0.004 0.000 0.818 233 A HN 0.303 nan 8.150 nan 0.000 0.443 234 L N -1.220 119.993 121.223 -0.017 0.000 2.005 234 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 234 L C 2.846 179.674 176.870 -0.070 0.000 1.072 234 L CA 1.581 56.403 54.840 -0.031 0.000 0.744 234 L CB -0.550 41.512 42.059 0.005 0.000 0.895 234 L HN 0.311 nan 8.230 nan 0.000 0.433 235 R N -0.269 120.185 120.500 -0.078 0.000 2.105 235 R HA -0.149 4.191 4.340 -0.001 0.000 0.239 235 R C 2.287 178.497 176.300 -0.150 0.000 1.135 235 R CA 1.033 57.048 56.100 -0.141 0.000 0.967 235 R CB -0.216 30.014 30.300 -0.118 0.000 0.861 235 R HN 0.326 nan 8.270 nan 0.000 0.442 236 E N 0.814 120.956 120.200 -0.096 0.000 2.051 236 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 236 E C 1.993 178.542 176.600 -0.085 0.000 0.991 236 E CA 0.845 57.196 56.400 -0.082 0.000 0.799 236 E CB -0.339 29.326 29.700 -0.059 0.000 0.748 236 E HN 0.139 nan 8.360 nan 0.000 0.449 237 L N 1.173 122.346 121.223 -0.084 0.000 1.990 237 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 237 L C 2.574 179.427 176.870 -0.029 0.000 1.072 237 L CA 2.021 56.819 54.840 -0.071 0.000 0.755 237 L CB -0.900 41.109 42.059 -0.082 0.000 0.889 237 L HN 0.110 nan 8.230 nan 0.000 0.432 238 V N -2.182 117.672 119.914 -0.100 0.000 2.261 238 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 238 V C 2.513 178.509 176.094 -0.162 0.000 1.047 238 V CA 1.602 63.810 62.300 -0.153 0.000 1.015 238 V CB -2.101 29.440 31.823 -0.471 0.000 0.642 238 V HN 0.470 nan 8.190 nan 0.000 0.446 239 A N 1.398 124.063 122.820 -0.259 0.000 2.131 239 A HA -0.146 4.174 4.320 -0.001 0.000 0.220 239 A C 2.503 180.090 177.584 0.005 0.000 1.158 239 A CA 2.276 54.240 52.037 -0.120 0.000 0.665 239 A CB -0.980 17.939 19.000 -0.135 0.000 0.795 239 A HN 1.031 nan 8.150 nan 0.000 0.460 240 S N -2.096 113.575 115.700 -0.048 0.000 2.453 240 S HA 0.298 4.768 4.470 -0.001 0.000 0.231 240 S C 1.632 176.085 174.600 -0.246 0.000 1.005 240 S CA 1.292 59.453 58.200 -0.064 0.000 0.949 240 S CB -0.318 62.876 63.200 -0.009 0.000 0.774 240 S HN 1.876 nan 8.310 nan 0.000 0.510 241 G N 0.419 109.006 108.800 -0.356 0.000 2.213 241 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.236 241 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.236 241 G C -0.008 174.838 174.900 -0.090 0.000 0.991 241 G CA -0.124 44.616 45.100 -0.600 0.000 0.629 241 G HN 0.676 nan 8.290 nan 0.000 0.517 242 F N 3.111 123.002 119.950 -0.097 0.000 2.500 242 F HA 0.172 4.699 4.527 -0.000 0.000 0.409 242 F C 1.905 177.729 175.800 0.041 0.000 0.982 242 F CA 1.008 58.996 58.000 -0.019 0.000 1.163 242 F CB 0.757 39.749 39.000 -0.012 0.000 0.942 242 F HN 0.370 nan 8.300 nan 0.000 0.535 243 Q N 5.253 124.716 119.800 -0.561 0.000 2.444 243 Q HA -0.026 4.313 4.340 -0.001 0.000 0.206 243 Q C 0.757 176.450 176.000 -0.511 0.000 0.948 243 Q CA 0.870 56.442 55.803 -0.385 0.000 0.946 243 Q CB -0.290 28.300 28.738 -0.247 0.000 1.027 243 Q HN 0.799 nan 8.270 nan 0.000 0.513 244 R N 0.273 120.015 120.500 -1.264 0.000 2.694 244 R HA 0.412 4.752 4.340 -0.001 0.000 0.334 244 R C -1.119 175.115 176.300 -0.111 0.000 1.143 244 R CA -0.096 55.604 56.100 -0.667 0.000 1.073 244 R CB 1.052 31.008 30.300 -0.573 0.000 1.366 244 R HN 0.017 nan 8.270 nan 0.000 0.577 245 V N 1.263 121.192 119.914 0.025 0.000 2.760 245 V HA 0.644 4.764 4.120 -0.001 0.000 0.309 245 V C -1.580 174.593 176.094 0.131 0.000 1.077 245 V CA -0.746 61.579 62.300 0.041 0.000 0.910 245 V CB 1.563 33.575 31.823 0.316 0.000 1.008 245 V HN 0.259 nan 8.190 nan 0.000 0.424 246 F N 3.496 123.429 119.950 -0.029 0.000 2.711 246 F HA 0.610 5.137 4.527 -0.000 0.000 0.313 246 F C -0.875 174.464 175.800 -0.770 0.000 1.141 246 F CA -1.387 56.303 58.000 -0.518 0.000 0.941 246 F CB 1.517 40.288 39.000 -0.382 0.000 1.349 246 F HN 0.476 nan 8.300 nan 0.000 0.464 247 L N 1.881 122.461 121.223 -1.071 0.000 2.534 247 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 247 L C -0.006 176.907 176.870 0.072 0.000 1.178 247 L CA 0.470 54.926 54.840 -0.640 0.000 0.907 247 L CB -0.058 41.632 42.059 -0.614 0.000 1.164 247 L HN 0.972 nan 8.230 nan 0.000 0.482 248 G N 2.007 110.917 108.800 0.184 0.000 2.738 248 G HA2 0.268 4.228 3.960 -0.001 0.000 0.281 248 G HA3 0.268 4.228 3.960 -0.001 0.000 0.281 248 G C 0.599 175.650 174.900 0.252 0.000 1.527 248 G CA 0.253 45.505 45.100 0.253 0.000 1.132 248 G HN 0.727 nan 8.290 nan 0.000 0.569 249 T N -0.446 114.227 114.554 0.198 0.000 2.788 249 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 249 T C 1.254 176.016 174.700 0.104 0.000 1.044 249 T CA 1.460 63.668 62.100 0.179 0.000 1.139 249 T CB -0.141 68.779 68.868 0.088 0.000 0.867 249 T HN 0.664 nan 8.240 nan 0.000 0.454 250 D N 0.547 121.018 120.400 0.119 0.000 3.041 250 D HA -0.165 4.475 4.640 -0.001 0.000 0.220 250 D C -0.072 176.365 176.300 0.229 0.000 1.157 250 D CA 0.816 54.894 54.000 0.130 0.000 0.876 250 D CB -1.877 38.888 40.800 -0.060 0.000 1.107 250 D HN 0.605 nan 8.370 nan 0.000 0.422 251 S N -0.415 115.403 115.700 0.198 0.000 2.596 251 S HA 0.408 4.877 4.470 -0.001 0.000 0.298 251 S C 0.188 174.985 174.600 0.328 0.000 1.255 251 S CA 0.595 58.922 58.200 0.212 0.000 1.083 251 S CB 0.310 63.629 63.200 0.198 0.000 0.837 251 S HN 0.703 nan 8.310 nan 0.000 0.499 252 A N 7.259 130.231 122.820 0.252 0.000 3.156 252 A HA 0.524 4.844 4.320 -0.001 0.000 0.311 252 A C -2.853 174.728 177.584 -0.006 0.000 1.129 252 A CA -1.323 50.775 52.037 0.102 0.000 0.809 252 A CB 0.827 19.835 19.000 0.014 0.000 1.257 252 A HN 0.638 nan 8.150 nan 0.000 0.491 253 P HA 0.272 nan 4.420 nan 0.000 0.271 253 P C -0.848 176.172 177.300 -0.466 0.000 1.216 253 P CA 0.660 63.609 63.100 -0.251 0.000 0.771 253 P CB 0.521 31.888 31.700 -0.554 0.000 0.864 254 H N 0.243 119.294 119.070 -0.032 0.000 2.865 254 H HA 0.419 4.974 4.556 -0.000 0.000 0.362 254 H C -0.159 175.171 175.328 0.003 0.000 1.114 254 H CA -0.762 55.284 56.048 -0.003 0.000 1.208 254 H CB 2.285 32.067 29.762 0.033 0.000 1.727 254 H HN 0.485 nan 8.280 nan 0.000 0.534 255 A N 2.065 124.953 122.820 0.113 0.000 2.483 255 A HA 0.026 4.346 4.320 -0.001 0.000 0.238 255 A C 1.805 179.454 177.584 0.107 0.000 1.070 255 A CA 0.163 52.251 52.037 0.085 0.000 0.770 255 A CB 0.235 19.287 19.000 0.088 0.000 1.008 255 A HN 0.961 nan 8.150 nan 0.000 0.497 256 R N 0.342 120.879 120.500 0.062 0.000 2.134 256 R HA -0.228 4.112 4.340 -0.001 0.000 0.248 256 R C 1.224 177.410 176.300 -0.190 0.000 1.143 256 R CA 2.436 58.512 56.100 -0.040 0.000 0.957 256 R CB -0.418 29.786 30.300 -0.160 0.000 0.867 256 R HN 0.922 nan 8.270 nan 0.000 0.441 257 H N -0.674 118.443 119.070 0.077 0.000 2.555 257 H HA 0.055 4.610 4.556 -0.001 0.000 0.269 257 H C 1.624 176.969 175.328 0.029 0.000 0.988 257 H CA 0.681 56.756 56.048 0.046 0.000 1.178 257 H CB 0.234 30.015 29.762 0.032 0.000 1.373 257 H HN 0.316 nan 8.280 nan 0.000 0.588 258 R N 0.200 120.756 120.500 0.095 0.000 2.223 258 R HA 0.024 4.364 4.340 -0.001 0.000 0.198 258 R C 1.710 178.001 176.300 -0.016 0.000 0.984 258 R CA 0.094 56.225 56.100 0.052 0.000 1.018 258 R CB 0.502 30.852 30.300 0.083 0.000 0.945 258 R HN 0.058 nan 8.270 nan 0.000 0.479 259 K N 0.986 121.379 120.400 -0.013 0.000 2.128 259 K HA 0.030 4.350 4.320 -0.001 0.000 0.202 259 K C 0.417 176.920 176.600 -0.162 0.000 1.050 259 K CA 0.884 57.117 56.287 -0.089 0.000 0.966 259 K CB 0.301 32.770 32.500 -0.051 0.000 0.759 259 K HN 0.178 nan 8.250 nan 0.000 0.454 260 E N 2.171 122.295 120.200 -0.127 0.000 2.127 260 E HA 0.086 4.436 4.350 -0.001 0.000 0.262 260 E C -0.326 176.251 176.600 -0.037 0.000 1.144 260 E CA -0.346 55.985 56.400 -0.114 0.000 1.144 260 E CB 0.395 30.029 29.700 -0.111 0.000 1.297 260 E HN 0.159 nan 8.360 nan 0.000 0.469 261 S N -0.857 114.813 115.700 -0.051 0.000 2.903 261 S HA 0.223 4.692 4.470 -0.001 0.000 0.314 261 S C 1.047 175.619 174.600 -0.048 0.000 1.177 261 S CA -0.304 57.885 58.200 -0.018 0.000 0.859 261 S CB 0.988 64.187 63.200 -0.001 0.000 1.265 261 S HN 0.189 nan 8.310 nan 0.000 0.584 262 S N -1.165 114.513 115.700 -0.037 0.000 2.507 262 S HA 0.065 4.535 4.470 -0.001 0.000 0.235 262 S C 0.694 175.249 174.600 -0.075 0.000 0.988 262 S CA 0.479 58.648 58.200 -0.051 0.000 0.944 262 S CB -0.901 62.277 63.200 -0.036 0.000 0.762 262 S HN 1.121 nan 8.310 nan 0.000 0.526 263 C N 2.167 121.419 119.300 -0.081 0.000 3.384 263 C HA 0.648 5.107 4.460 -0.001 0.000 0.294 263 C C 0.701 175.626 174.990 -0.110 0.000 1.062 263 C CA -0.740 58.217 59.018 -0.101 0.000 1.325 263 C CB -0.488 27.210 27.740 -0.071 0.000 1.793 263 C HN 0.609 nan 8.230 nan 0.000 0.563 264 G N 2.701 111.406 108.800 -0.159 0.000 2.398 264 G HA2 0.387 4.347 3.960 -0.001 0.000 0.246 264 G HA3 0.387 4.347 3.960 -0.001 0.000 0.246 264 G C 0.371 175.218 174.900 -0.089 0.000 1.289 264 G CA 0.075 45.086 45.100 -0.149 0.000 0.869 264 G HN 0.901 nan 8.290 nan 0.000 0.543 265 C N 1.205 120.420 119.300 -0.141 0.000 2.652 265 C HA 0.561 5.021 4.460 -0.001 0.000 0.412 265 C C 1.268 176.173 174.990 -0.142 0.000 1.294 265 C CA -0.234 58.618 59.018 -0.277 0.000 2.127 265 C CB 0.177 27.394 27.740 -0.871 0.000 2.691 265 C HN 0.916 nan 8.230 nan 0.000 0.615 266 A N 2.174 124.917 122.820 -0.129 0.000 2.331 266 A HA 0.727 5.047 4.320 -0.001 0.000 0.283 266 A C 0.388 177.938 177.584 -0.057 0.000 1.142 266 A CA 0.447 52.355 52.037 -0.214 0.000 0.812 266 A CB -0.075 18.688 19.000 -0.394 0.000 1.074 266 A HN 1.933 nan 8.150 nan 0.000 0.497 267 G N 0.025 108.823 108.800 -0.002 0.000 2.462 267 G HA2 0.327 4.287 3.960 -0.001 0.000 0.424 267 G HA3 0.327 4.287 3.960 -0.001 0.000 0.424 267 G C -0.935 174.074 174.900 0.182 0.000 1.573 267 G CA -0.507 44.673 45.100 0.133 0.000 0.913 267 G HN 1.119 nan 8.290 nan 0.000 0.672 268 C N 2.198 121.562 119.300 0.105 0.000 2.303 268 C HA 0.585 5.044 4.460 -0.001 0.000 0.326 268 C C 0.345 175.438 174.990 0.172 0.000 1.285 268 C CA -0.606 58.479 59.018 0.112 0.000 1.675 268 C CB 0.460 28.115 27.740 -0.142 0.000 2.289 268 C HN 0.684 nan 8.230 nan 0.000 0.512 269 F N 5.738 125.732 119.950 0.072 0.000 2.567 269 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 269 F C 1.000 176.828 175.800 0.047 0.000 1.229 269 F CA -1.000 57.021 58.000 0.035 0.000 1.228 269 F CB -0.262 38.748 39.000 0.017 0.000 1.568 269 F HN 0.717 nan 8.300 nan 0.000 0.634 270 N N 2.735 121.312 118.700 -0.204 0.000 2.236 270 N HA 0.101 4.841 4.740 -0.001 0.000 0.196 270 N C 1.477 176.833 175.510 -0.257 0.000 1.114 270 N CA 0.551 53.456 53.050 -0.242 0.000 0.859 270 N CB -0.419 37.827 38.487 -0.402 0.000 0.982 270 N HN 0.337 nan 8.380 nan 0.000 0.493 271 A N 1.654 124.234 122.820 -0.401 0.000 1.927 271 A HA -0.088 4.231 4.320 -0.001 0.000 0.220 271 A C -0.133 177.409 177.584 -0.071 0.000 1.185 271 A CA 1.465 53.405 52.037 -0.162 0.000 0.639 271 A CB -1.514 17.480 19.000 -0.010 0.000 0.820 271 A HN 0.332 nan 8.150 nan 0.000 0.451 272 P HA -0.050 nan 4.420 nan 0.000 0.219 272 P C 1.243 178.565 177.300 0.037 0.000 1.150 272 P CA 1.958 65.022 63.100 -0.059 0.000 0.814 272 P CB -0.101 31.458 31.700 -0.235 0.000 0.787 273 T N -5.377 109.194 114.554 0.028 0.000 3.040 273 T HA 0.476 4.825 4.350 -0.001 0.000 0.266 273 T C 1.681 176.475 174.700 0.158 0.000 1.005 273 T CA 0.354 62.519 62.100 0.108 0.000 0.906 273 T CB -0.436 68.501 68.868 0.114 0.000 1.082 273 T HN -0.075 nan 8.240 nan 0.000 0.531 274 A N 2.411 125.322 122.820 0.152 0.000 1.859 274 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 274 A C 2.184 179.939 177.584 0.286 0.000 1.198 274 A CA 1.841 53.961 52.037 0.138 0.000 0.629 274 A CB -1.171 17.942 19.000 0.189 0.000 0.830 274 A HN 0.443 nan 8.150 nan 0.000 0.446 275 L N 0.035 121.522 121.223 0.441 0.000 1.997 275 L HA -0.159 4.181 4.340 -0.001 0.000 0.216 275 L C 2.467 179.577 176.870 0.400 0.000 1.074 275 L CA 2.664 57.805 54.840 0.501 0.000 0.763 275 L CB -1.059 41.181 42.059 0.300 0.000 0.890 275 L HN 0.361 nan 8.230 nan 0.000 0.434 276 G N -2.247 106.708 108.800 0.258 0.000 2.408 276 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 276 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 276 G C 1.554 176.563 174.900 0.183 0.000 1.150 276 G CA 0.836 46.065 45.100 0.216 0.000 0.776 276 G HN 0.499 nan 8.290 nan 0.000 0.542 277 S N -0.092 115.701 115.700 0.156 0.000 2.368 277 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 277 S C 2.007 176.665 174.600 0.097 0.000 1.029 277 S CA 0.902 59.150 58.200 0.080 0.000 0.988 277 S CB -0.455 62.768 63.200 0.038 0.000 0.838 277 S HN 0.540 nan 8.310 nan 0.000 0.462 278 Y N 1.731 122.172 120.300 0.235 0.000 2.181 278 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 278 Y C 2.741 178.751 175.900 0.183 0.000 1.146 278 Y CA 0.664 58.967 58.100 0.338 0.000 1.164 278 Y CB -0.475 38.346 38.460 0.602 0.000 0.982 278 Y HN 0.281 nan 8.280 nan 0.000 0.515 279 A N -0.173 122.628 122.820 -0.031 0.000 1.892 279 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 279 A C 2.237 179.551 177.584 -0.450 0.000 1.188 279 A CA 2.457 53.960 52.037 -0.889 0.000 0.631 279 A CB -1.321 16.917 19.000 -1.270 0.000 0.822 279 A HN 0.410 nan 8.150 nan 0.000 0.447 280 T N -0.260 114.272 114.554 -0.037 0.000 2.652 280 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 280 T C 1.904 176.655 174.700 0.084 0.000 1.039 280 T CA 1.707 63.915 62.100 0.179 0.000 1.153 280 T CB -0.602 68.376 68.868 0.182 0.000 0.863 280 T HN 0.169 nan 8.240 nan 0.000 0.428 281 V N 0.878 120.826 119.914 0.057 0.000 2.231 281 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 281 V C 2.147 178.220 176.094 -0.036 0.000 1.054 281 V CA 1.920 64.214 62.300 -0.010 0.000 1.015 281 V CB -0.884 30.919 31.823 -0.034 0.000 0.638 281 V HN 0.379 nan 8.190 nan 0.000 0.444 282 F N 0.363 120.266 119.950 -0.078 0.000 2.091 282 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 282 F C 2.533 178.296 175.800 -0.060 0.000 1.103 282 F CA 2.243 60.199 58.000 -0.073 0.000 1.228 282 F CB -0.607 38.338 39.000 -0.092 0.000 0.984 282 F HN 0.206 nan 8.300 nan 0.000 0.477 283 E N 0.444 120.698 120.200 0.090 0.000 2.021 283 E HA -0.290 4.060 4.350 -0.001 0.000 0.200 283 E C 2.136 178.791 176.600 0.091 0.000 1.015 283 E CA 1.937 58.407 56.400 0.116 0.000 0.824 283 E CB -0.228 29.620 29.700 0.247 0.000 0.762 283 E HN 0.474 nan 8.360 nan 0.000 0.454 284 E N -0.476 119.767 120.200 0.071 0.000 2.108 284 E HA -0.234 4.116 4.350 -0.001 0.000 0.203 284 E C 1.878 178.485 176.600 0.012 0.000 1.022 284 E CA 1.504 57.924 56.400 0.034 0.000 0.823 284 E CB -0.111 29.593 29.700 0.006 0.000 0.744 284 E HN 0.381 nan 8.360 nan 0.000 0.456 285 M N 0.229 119.821 119.600 -0.013 0.000 2.659 285 M HA -0.010 4.469 4.480 -0.001 0.000 0.243 285 M C 0.177 176.489 176.300 0.019 0.000 1.111 285 M CA 0.438 55.720 55.300 -0.029 0.000 1.070 285 M CB -0.799 31.734 32.600 -0.112 0.000 1.525 285 M HN 0.134 nan 8.290 nan 0.000 0.517 286 N N 0.856 119.584 118.700 0.047 0.000 2.738 286 N HA -0.174 4.566 4.740 -0.001 0.000 0.249 286 N C -0.071 175.494 175.510 0.092 0.000 1.047 286 N CA 0.694 53.782 53.050 0.064 0.000 0.707 286 N CB -0.449 38.067 38.487 0.048 0.000 0.937 286 N HN 0.497 nan 8.380 nan 0.000 0.545 287 A N -0.274 122.629 122.820 0.139 0.000 2.592 287 A HA 0.305 4.625 4.320 -0.001 0.000 0.290 287 A C 1.451 179.213 177.584 0.296 0.000 0.998 287 A CA -0.387 51.791 52.037 0.235 0.000 0.983 287 A CB 0.267 19.455 19.000 0.314 0.000 1.240 287 A HN 0.258 nan 8.150 nan 0.000 0.535 288 L N 0.289 121.610 121.223 0.164 0.000 2.197 288 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 288 L C 2.947 179.857 176.870 0.067 0.000 1.095 288 L CA 1.786 56.678 54.840 0.087 0.000 0.764 288 L CB -0.232 41.825 42.059 -0.002 0.000 0.897 288 L HN 0.780 nan 8.230 nan 0.000 0.436 289 Q N -0.551 119.231 119.800 -0.030 0.000 2.437 289 Q HA -0.201 4.138 4.340 -0.001 0.000 0.210 289 Q C 1.008 176.880 176.000 -0.214 0.000 0.972 289 Q CA 1.450 57.157 55.803 -0.161 0.000 0.903 289 Q CB -0.173 28.401 28.738 -0.273 0.000 0.967 289 Q HN 0.613 nan 8.270 nan 0.000 0.486 290 H N -1.153 118.034 119.070 0.195 0.000 2.755 290 H HA 0.114 4.669 4.556 -0.000 0.000 0.273 290 H C 1.050 176.429 175.328 0.084 0.000 1.055 290 H CA -0.231 55.939 56.048 0.202 0.000 1.191 290 H CB -0.032 29.926 29.762 0.327 0.000 1.536 290 H HN 0.191 nan 8.280 nan 0.000 0.529 291 F N 2.710 122.539 119.950 -0.202 0.000 2.046 291 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 291 F C 2.522 178.123 175.800 -0.331 0.000 1.123 291 F CA 2.070 59.638 58.000 -0.721 0.000 1.199 291 F CB -0.058 38.543 39.000 -0.665 0.000 0.972 291 F HN 0.129 nan 8.300 nan 0.000 0.474 292 E N 0.201 120.218 120.200 -0.305 0.000 2.085 292 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 292 E C 2.225 178.697 176.600 -0.213 0.000 0.994 292 E CA 1.243 57.450 56.400 -0.323 0.000 0.801 292 E CB -0.421 29.218 29.700 -0.102 0.000 0.743 292 E HN 0.479 nan 8.360 nan 0.000 0.453 293 A N 0.696 123.476 122.820 -0.067 0.000 1.902 293 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 293 A C 2.027 179.619 177.584 0.014 0.000 1.181 293 A CA 1.441 53.479 52.037 0.002 0.000 0.623 293 A CB -0.983 18.070 19.000 0.088 0.000 0.818 293 A HN 0.553 nan 8.150 nan 0.000 0.443 294 F N 0.443 120.318 119.950 -0.125 0.000 2.126 294 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 294 F C 2.304 178.032 175.800 -0.120 0.000 1.096 294 F CA 1.879 59.843 58.000 -0.060 0.000 1.255 294 F CB -0.528 38.433 39.000 -0.065 0.000 0.997 294 F HN 0.292 nan 8.300 nan 0.000 0.479 295 C N -0.678 118.433 119.300 -0.315 0.000 2.485 295 C HA 0.068 4.527 4.460 -0.001 0.000 0.278 295 C C 2.376 177.257 174.990 -0.182 0.000 1.356 295 C CA 1.267 60.062 59.018 -0.372 0.000 1.747 295 C CB -0.893 26.508 27.740 -0.565 0.000 2.001 295 C HN 0.556 nan 8.230 nan 0.000 0.501 296 S N -1.162 114.444 115.700 -0.157 0.000 2.728 296 S HA 0.183 4.652 4.470 -0.001 0.000 0.257 296 S C 1.067 175.634 174.600 -0.054 0.000 1.060 296 S CA 0.046 58.198 58.200 -0.080 0.000 1.126 296 S CB 0.514 63.639 63.200 -0.126 0.000 1.099 296 S HN 0.360 nan 8.310 nan 0.000 0.617 297 V N 1.798 121.669 119.914 -0.071 0.000 2.948 297 V HA 0.084 4.204 4.120 -0.001 0.000 0.234 297 V C 1.701 177.717 176.094 -0.131 0.000 1.205 297 V CA 0.539 62.795 62.300 -0.072 0.000 1.234 297 V CB -0.521 31.279 31.823 -0.038 0.000 1.020 297 V HN 0.249 nan 8.190 nan 0.000 0.491 298 N N 1.871 120.497 118.700 -0.123 0.000 2.061 298 N HA -0.160 4.579 4.740 -0.001 0.000 0.193 298 N C 1.836 176.986 175.510 -0.601 0.000 1.030 298 N CA 2.012 54.967 53.050 -0.159 0.000 0.856 298 N CB -0.865 37.669 38.487 0.078 0.000 1.023 298 N HN 0.505 nan 8.380 nan 0.000 0.424 299 G N 1.862 110.023 108.800 -1.065 0.000 2.480 299 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 299 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 299 G C -0.805 173.310 174.900 -1.307 0.000 1.200 299 G CA 0.754 44.538 45.100 -2.193 0.000 0.782 299 G HN 0.344 nan 8.290 nan 0.000 0.554 300 P HA -0.141 nan 4.420 nan 0.000 0.216 300 P C 1.764 178.927 177.300 -0.228 0.000 1.150 300 P CA 1.627 64.561 63.100 -0.275 0.000 0.843 300 P CB -0.099 31.583 31.700 -0.030 0.000 0.787 301 Q N -1.565 118.097 119.800 -0.231 0.000 2.079 301 Q HA -0.184 4.156 4.340 -0.001 0.000 0.200 301 Q C 2.016 177.933 176.000 -0.138 0.000 0.974 301 Q CA 1.261 56.977 55.803 -0.146 0.000 0.840 301 Q CB -0.620 28.055 28.738 -0.105 0.000 0.898 301 Q HN 0.113 nan 8.270 nan 0.000 0.430 302 F N -0.206 119.547 119.950 -0.327 0.000 2.146 302 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 302 F C 1.243 176.877 175.800 -0.276 0.000 1.096 302 F CA 1.277 59.120 58.000 -0.262 0.000 1.275 302 F CB -0.116 38.762 39.000 -0.203 0.000 1.008 302 F HN 0.119 nan 8.300 nan 0.000 0.480 303 Y N 0.554 120.658 120.300 -0.326 0.000 2.578 303 Y HA 0.196 4.745 4.550 -0.001 0.000 0.297 303 Y C 1.822 177.604 175.900 -0.198 0.000 1.176 303 Y CA 0.508 58.448 58.100 -0.267 0.000 1.315 303 Y CB -0.582 37.683 38.460 -0.325 0.000 1.031 303 Y HN 0.185 nan 8.280 nan 0.000 0.524 304 G N 0.911 109.654 108.800 -0.094 0.000 2.273 304 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.280 304 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.280 304 G C -0.299 174.592 174.900 -0.015 0.000 1.047 304 G CA 0.290 45.349 45.100 -0.070 0.000 0.869 304 G HN 0.306 nan 8.290 nan 0.000 0.502 305 L N 0.020 121.243 121.223 0.000 0.000 2.333 305 L HA 0.640 4.980 4.340 -0.001 0.000 0.269 305 L C -1.789 175.081 176.870 0.001 0.000 1.010 305 L CA -2.678 52.178 54.840 0.026 0.000 0.818 305 L CB 1.957 44.074 42.059 0.097 0.000 1.306 305 L HN -0.094 nan 8.230 nan 0.000 0.430 306 P HA 0.140 nan 4.420 nan 0.000 0.274 306 P C -0.607 176.683 177.300 -0.016 0.000 1.237 306 P CA -0.407 62.682 63.100 -0.018 0.000 0.793 306 P CB 0.917 32.602 31.700 -0.025 0.000 0.977 307 V N -0.767 119.129 119.914 -0.031 0.000 3.003 307 V HA 0.288 4.407 4.120 -0.001 0.000 0.305 307 V C 0.485 176.532 176.094 -0.080 0.000 1.078 307 V CA -0.778 61.495 62.300 -0.045 0.000 1.083 307 V CB -0.252 31.539 31.823 -0.052 0.000 1.039 307 V HN 0.364 nan 8.190 nan 0.000 0.481 308 N N 2.511 121.140 118.700 -0.118 0.000 2.492 308 N HA 0.088 4.827 4.740 -0.001 0.000 0.260 308 N C 0.375 175.727 175.510 -0.262 0.000 1.215 308 N CA 0.427 53.374 53.050 -0.172 0.000 0.923 308 N CB 1.010 39.380 38.487 -0.195 0.000 1.092 308 N HN 0.993 nan 8.380 nan 0.000 0.448 309 D N -1.855 118.407 120.400 -0.230 0.000 2.340 309 D HA -0.039 4.601 4.640 -0.001 0.000 0.220 309 D C 0.571 176.646 176.300 -0.374 0.000 1.039 309 D CA -0.019 53.842 54.000 -0.232 0.000 0.866 309 D CB -0.098 40.650 40.800 -0.088 0.000 0.913 309 D HN 0.474 nan 8.370 nan 0.000 0.523 310 T N -3.268 110.977 114.554 -0.515 0.000 2.927 310 T HA 0.680 5.030 4.350 -0.001 0.000 0.286 310 T C -0.459 173.683 174.700 -0.929 0.000 1.040 310 T CA -0.914 60.894 62.100 -0.487 0.000 1.010 310 T CB 1.305 70.073 68.868 -0.166 0.000 1.177 310 T HN -0.075 nan 8.240 nan 0.000 0.546 311 F N -0.048 119.887 119.950 -0.026 0.000 2.631 311 F HA 0.821 5.348 4.527 -0.000 0.000 0.328 311 F C 0.003 175.784 175.800 -0.031 0.000 1.067 311 F CA -1.351 56.632 58.000 -0.028 0.000 0.969 311 F CB 1.860 40.850 39.000 -0.017 0.000 1.332 311 F HN 0.872 nan 8.300 nan 0.000 0.490 312 I N -1.940 118.727 120.570 0.162 0.000 3.102 312 I HA 0.696 4.866 4.170 -0.001 0.000 0.310 312 I C -1.785 174.391 176.117 0.098 0.000 1.246 312 I CA -0.795 60.551 61.300 0.077 0.000 0.979 312 I CB 2.777 40.772 38.000 -0.008 0.000 1.267 312 I HN 0.541 nan 8.210 nan 0.000 0.451 313 E N 2.937 123.185 120.200 0.081 0.000 2.222 313 E HA 0.690 5.040 4.350 -0.001 0.000 0.267 313 E C -1.679 174.994 176.600 0.120 0.000 0.884 313 E CA -0.782 55.678 56.400 0.100 0.000 0.764 313 E CB 2.873 32.627 29.700 0.089 0.000 1.169 313 E HN 0.486 nan 8.360 nan 0.000 0.413 314 L N 2.871 124.195 121.223 0.168 0.000 2.341 314 L HA 0.499 4.838 4.340 -0.001 0.000 0.278 314 L C -0.923 176.183 176.870 0.395 0.000 1.005 314 L CA -1.007 53.987 54.840 0.257 0.000 0.818 314 L CB 1.700 43.885 42.059 0.211 0.000 1.259 314 L HN 0.277 nan 8.230 nan 0.000 0.418 315 V N 0.980 121.098 119.914 0.340 0.000 2.459 315 V HA 0.447 4.567 4.120 -0.001 0.000 0.295 315 V C 0.462 176.581 176.094 0.042 0.000 1.029 315 V CA -0.870 61.550 62.300 0.199 0.000 0.874 315 V CB 1.450 33.323 31.823 0.083 0.000 0.985 315 V HN 0.698 nan 8.190 nan 0.000 0.438 316 R N 2.292 122.563 120.500 -0.383 0.000 4.902 316 R HA 0.159 4.499 4.340 -0.001 0.000 0.201 316 R C -0.147 175.886 176.300 -0.445 0.000 2.020 316 R CA 0.076 55.630 56.100 -0.910 0.000 1.674 316 R CB -0.083 29.405 30.300 -1.353 0.000 1.349 316 R HN 0.784 nan 8.270 nan 0.000 0.813 317 E N 1.102 121.159 120.200 -0.238 0.000 2.092 317 E HA 0.040 4.390 4.350 -0.001 0.000 0.271 317 E C -0.896 175.638 176.600 -0.109 0.000 0.919 317 E CA -0.429 55.886 56.400 -0.141 0.000 0.760 317 E CB 1.444 31.104 29.700 -0.067 0.000 1.106 317 E HN 0.276 nan 8.360 nan 0.000 0.408 318 E N 3.188 123.317 120.200 -0.118 0.000 2.558 318 E HA -0.140 4.209 4.350 -0.001 0.000 0.235 318 E C -0.258 176.318 176.600 -0.041 0.000 1.217 318 E CA 0.598 56.949 56.400 -0.082 0.000 0.955 318 E CB 0.192 29.847 29.700 -0.076 0.000 1.027 318 E HN 0.310 nan 8.360 nan 0.000 0.491 319 Q N 2.625 122.414 119.800 -0.019 0.000 2.226 319 Q HA 0.141 4.481 4.340 -0.001 0.000 0.256 319 Q C -0.487 175.516 176.000 0.006 0.000 0.962 319 Q CA -0.684 55.120 55.803 0.002 0.000 0.887 319 Q CB 1.242 29.991 28.738 0.019 0.000 1.282 319 Q HN 0.478 nan 8.270 nan 0.000 0.449 320 Q N 0.854 120.659 119.800 0.008 0.000 2.227 320 Q HA 0.470 4.809 4.340 -0.001 0.000 0.245 320 Q C -0.666 175.342 176.000 0.012 0.000 0.926 320 Q CA -0.670 55.136 55.803 0.005 0.000 0.895 320 Q CB 1.463 30.203 28.738 0.004 0.000 1.230 320 Q HN 0.300 nan 8.270 nan 0.000 0.450 321 V N 1.151 121.065 119.914 0.001 0.000 2.398 321 V HA 0.411 4.530 4.120 -0.001 0.000 0.286 321 V C 0.140 176.233 176.094 -0.001 0.000 1.026 321 V CA -0.847 61.453 62.300 -0.001 0.000 0.868 321 V CB 1.240 33.047 31.823 -0.026 0.000 0.982 321 V HN 0.929 nan 8.190 nan 0.000 0.443 322 A N 3.631 126.460 122.820 0.016 0.000 2.561 322 A HA 0.146 4.465 4.320 -0.001 0.000 0.234 322 A C 1.283 178.866 177.584 -0.001 0.000 1.055 322 A CA 0.035 52.084 52.037 0.021 0.000 0.756 322 A CB 0.102 19.131 19.000 0.048 0.000 0.986 322 A HN 0.884 nan 8.150 nan 0.000 0.505 323 E N 0.256 120.455 120.200 -0.001 0.000 2.106 323 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 323 E C 0.831 177.417 176.600 -0.023 0.000 0.984 323 E CA 1.492 57.882 56.400 -0.017 0.000 0.806 323 E CB -0.082 29.613 29.700 -0.007 0.000 0.750 323 E HN 0.870 nan 8.360 nan 0.000 0.458 324 S N -1.302 114.400 115.700 0.004 0.000 2.611 324 S HA 0.571 5.041 4.470 -0.001 0.000 0.268 324 S C -0.946 173.681 174.600 0.046 0.000 1.156 324 S CA -0.952 57.255 58.200 0.011 0.000 0.817 324 S CB 1.017 64.220 63.200 0.005 0.000 1.122 324 S HN -0.016 nan 8.310 nan 0.000 0.466 325 I N 1.573 122.177 120.570 0.058 0.000 2.466 325 I HA 0.644 4.814 4.170 -0.001 0.000 0.289 325 I C 0.449 176.610 176.117 0.073 0.000 1.026 325 I CA -0.878 60.477 61.300 0.091 0.000 1.078 325 I CB 1.876 39.945 38.000 0.115 0.000 1.249 325 I HN 1.000 nan 8.210 nan 0.000 0.429 326 A N 7.467 130.337 122.820 0.084 0.000 2.477 326 A HA 0.610 4.930 4.320 -0.001 0.000 0.246 326 A C -0.532 177.088 177.584 0.060 0.000 1.078 326 A CA 0.291 52.368 52.037 0.067 0.000 0.770 326 A CB 0.195 19.235 19.000 0.066 0.000 1.011 326 A HN 0.685 nan 8.150 nan 0.000 0.494 327 L N 1.316 122.566 121.223 0.046 0.000 2.333 327 L HA 0.352 4.692 4.340 -0.001 0.000 0.263 327 L C 1.479 178.370 176.870 0.035 0.000 1.014 327 L CA -0.780 54.081 54.840 0.034 0.000 0.820 327 L CB 2.046 44.118 42.059 0.022 0.000 1.352 327 L HN 0.862 nan 8.230 nan 0.000 0.421 328 T N -0.618 113.953 114.554 0.030 0.000 2.721 328 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 328 T C 0.064 174.781 174.700 0.027 0.000 1.038 328 T CA 1.683 63.800 62.100 0.027 0.000 1.145 328 T CB -0.233 68.649 68.868 0.023 0.000 0.858 328 T HN 0.568 nan 8.240 nan 0.000 0.459 329 D N -0.253 120.165 120.400 0.030 0.000 2.936 329 D HA 0.427 5.067 4.640 -0.001 0.000 0.238 329 D C -0.876 175.455 176.300 0.051 0.000 1.248 329 D CA -0.320 53.700 54.000 0.034 0.000 0.903 329 D CB 1.031 41.846 40.800 0.026 0.000 1.544 329 D HN -0.029 nan 8.370 nan 0.000 0.543 330 D N 0.961 121.401 120.400 0.066 0.000 5.019 330 D HA -0.145 4.495 4.640 -0.001 0.000 0.304 330 D C -0.961 175.394 176.300 0.092 0.000 2.360 330 D CA 1.269 55.339 54.000 0.117 0.000 1.276 330 D CB -0.683 40.217 40.800 0.167 0.000 1.079 330 D HN 0.464 nan 8.370 nan 0.000 1.254 331 T N -1.767 112.846 114.554 0.098 0.000 2.888 331 T HA 0.682 5.031 4.350 -0.001 0.000 0.288 331 T C -0.542 174.176 174.700 0.030 0.000 1.063 331 T CA -0.898 61.236 62.100 0.056 0.000 1.010 331 T CB 1.643 70.543 68.868 0.052 0.000 1.214 331 T HN 0.539 nan 8.240 nan 0.000 0.533 332 L N 1.283 122.512 121.223 0.010 0.000 2.349 332 L HA 0.683 5.023 4.340 -0.001 0.000 0.278 332 L C -1.087 175.792 176.870 0.016 0.000 0.996 332 L CA -0.811 54.022 54.840 -0.013 0.000 0.825 332 L CB 1.733 43.729 42.059 -0.106 0.000 1.243 332 L HN 0.661 nan 8.230 nan 0.000 0.412 333 V N 7.743 127.647 119.914 -0.016 0.000 2.348 333 V HA 0.440 4.559 4.120 -0.001 0.000 0.270 333 V C -1.879 174.216 176.094 0.000 0.000 1.037 333 V CA -1.314 60.908 62.300 -0.129 0.000 0.872 333 V CB 0.915 32.416 31.823 -0.535 0.000 1.002 333 V HN 0.709 nan 8.190 nan 0.000 0.464 334 P HA 0.157 nan 4.420 nan 0.000 0.274 334 P C -0.483 176.848 177.300 0.051 0.000 1.237 334 P CA -0.524 62.616 63.100 0.067 0.000 0.793 334 P CB 0.562 32.231 31.700 -0.052 0.000 0.977 335 F N 3.222 123.118 119.950 -0.090 0.000 2.538 335 F HA 0.117 4.644 4.527 -0.001 0.000 0.371 335 F C 1.247 177.031 175.800 -0.026 0.000 1.087 335 F CA 0.241 58.221 58.000 -0.033 0.000 1.250 335 F CB -0.346 38.634 39.000 -0.033 0.000 1.110 335 F HN 0.264 nan 8.300 nan 0.000 0.570 336 L N 3.667 124.608 121.223 -0.470 0.000 4.560 336 L HA -0.235 4.105 4.340 -0.001 0.000 0.415 336 L C 0.598 177.370 176.870 -0.164 0.000 1.123 336 L CA 0.130 54.755 54.840 -0.357 0.000 0.991 336 L CB -2.331 39.522 42.059 -0.344 0.000 2.127 336 L HN 0.857 nan 8.230 nan 0.000 0.765 337 A N 0.670 123.412 122.820 -0.130 0.000 2.580 337 A HA 0.366 4.686 4.320 -0.001 0.000 0.244 337 A C 1.673 179.213 177.584 -0.073 0.000 1.045 337 A CA 1.416 53.399 52.037 -0.090 0.000 0.761 337 A CB 0.040 18.973 19.000 -0.111 0.000 0.962 337 A HN 1.570 nan 8.150 nan 0.000 0.512 338 G N 1.857 110.629 108.800 -0.047 0.000 2.184 338 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.264 338 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.264 338 G C 0.182 175.063 174.900 -0.033 0.000 0.975 338 G CA 0.915 45.996 45.100 -0.032 0.000 0.642 338 G HN 0.904 nan 8.290 nan 0.000 0.536 339 E N -0.427 119.746 120.200 -0.047 0.000 2.330 339 E HA 0.609 4.959 4.350 -0.001 0.000 0.256 339 E C -0.226 176.356 176.600 -0.030 0.000 1.146 339 E CA -0.209 56.166 56.400 -0.042 0.000 0.945 339 E CB 0.805 30.469 29.700 -0.060 0.000 1.182 339 E HN 0.042 nan 8.360 nan 0.000 0.480 340 T N 1.092 115.632 114.554 -0.024 0.000 2.788 340 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 340 T C -0.768 173.923 174.700 -0.016 0.000 1.009 340 T CA -0.526 61.563 62.100 -0.018 0.000 0.949 340 T CB 0.522 69.379 68.868 -0.018 0.000 0.946 340 T HN 0.098 nan 8.240 nan 0.000 0.453 341 V N 5.185 125.097 119.914 -0.004 0.000 2.686 341 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 341 V C 1.690 177.787 176.094 0.006 0.000 1.057 341 V CA -0.561 61.749 62.300 0.017 0.000 1.012 341 V CB 1.293 33.145 31.823 0.049 0.000 1.006 341 V HN 0.856 nan 8.190 nan 0.000 0.477 342 R N 1.581 122.089 120.500 0.013 0.000 2.127 342 R HA 0.034 4.373 4.340 -0.001 0.000 0.217 342 R C -0.151 176.035 176.300 -0.192 0.000 1.074 342 R CA 0.388 56.426 56.100 -0.103 0.000 0.991 342 R CB 0.133 30.336 30.300 -0.163 0.000 0.895 342 R HN 0.545 nan 8.270 nan 0.000 0.450 343 W N 1.576 122.870 121.300 -0.011 0.000 2.520 343 W HA 0.446 5.106 4.660 -0.001 0.000 0.323 343 W C -0.314 176.214 176.519 0.015 0.000 1.062 343 W CA -0.637 56.705 57.345 -0.005 0.000 1.215 343 W CB 1.965 31.413 29.460 -0.020 0.000 1.340 343 W HN -0.003 nan 8.180 nan 0.000 0.516 344 S N 1.796 117.659 115.700 0.272 0.000 2.548 344 S HA 0.664 5.134 4.470 -0.001 0.000 0.286 344 S C -1.321 173.383 174.600 0.172 0.000 1.098 344 S CA -0.791 57.514 58.200 0.174 0.000 0.930 344 S CB 1.209 64.467 63.200 0.096 0.000 1.070 344 S HN 0.211 nan 8.310 nan 0.000 0.480 345 V N 5.022 125.011 119.914 0.124 0.000 2.427 345 V HA 0.336 4.456 4.120 -0.001 0.000 0.268 345 V C 0.575 176.709 176.094 0.068 0.000 1.046 345 V CA -0.295 62.059 62.300 0.091 0.000 0.970 345 V CB -0.040 31.810 31.823 0.046 0.000 1.001 345 V HN 0.981 nan 8.190 nan 0.000 0.476 346 K N 0.000 120.443 120.400 0.071 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 346 K CA 0.000 56.319 56.287 0.053 0.000 0.838 346 K CB 0.000 32.535 32.500 0.058 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543