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 3fwy_1_A DATA FIRST_RESID 30 DATA SEQUENCE GAKVFAVYGK GGIGKSTTSS NLSAAFSILG KRVLQIGCDP KHDSTFTLTG DATA SEQUENCE SLVPTVIDVL KDVDFHPEEL RPEDFVFEGF NGVMCVEAGG PPAGTGCGGY DATA SEQUENCE VVGQTVKLLK QHHLLDDTDV VIFDVLGDVV CGGFAAPLQH ADQAVVVTAN DATA SEQUENCE DFDSIYAMNR IIAAVQAKSK NYKVRLAGCV ANRSRATDEV DRFCKETNFR DATA SEQUENCE RLAHMPDLDA IRRSRLKKKT LFEMDEDQDV LAARAEYIRL AESLWRGLDP DATA SEQUENCE IDPHSLPDRD IFELLGFD 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 30 G C 0.000 174.889 174.900 -0.019 0.000 0.946 30 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 31 A N 0.040 122.851 122.820 -0.015 0.000 2.445 31 A HA 0.587 4.907 4.320 -0.001 0.000 0.242 31 A C 0.463 177.995 177.584 -0.087 0.000 1.075 31 A CA 0.142 52.166 52.037 -0.022 0.000 0.777 31 A CB 0.174 19.163 19.000 -0.018 0.000 1.013 31 A HN 0.562 nan 8.150 nan 0.000 0.493 32 K N 1.159 121.487 120.400 -0.121 0.000 2.276 32 K HA 0.448 4.768 4.320 -0.001 0.000 0.285 32 K C -1.130 175.228 176.600 -0.404 0.000 1.062 32 K CA -0.248 55.863 56.287 -0.294 0.000 0.918 32 K CB 1.279 33.611 32.500 -0.280 0.000 1.055 32 K HN 0.380 nan 8.250 nan 0.000 0.477 33 V N 5.011 124.629 119.914 -0.493 0.000 2.448 33 V HA 0.428 4.548 4.120 -0.001 0.000 0.295 33 V C -0.785 175.030 176.094 -0.465 0.000 1.025 33 V CA -0.820 61.307 62.300 -0.289 0.000 0.859 33 V CB 0.543 32.364 31.823 -0.004 0.000 0.988 33 V HN 0.519 nan 8.190 nan 0.000 0.431 34 F N 2.419 122.476 119.950 0.180 0.000 2.508 34 F HA 0.829 5.355 4.527 -0.001 0.000 0.325 34 F C 0.364 176.336 175.800 0.287 0.000 1.090 34 F CA -0.751 57.372 58.000 0.204 0.000 0.945 34 F CB 2.066 41.175 39.000 0.183 0.000 1.156 34 F HN 0.528 nan 8.300 nan 0.000 0.463 35 A N 2.297 125.378 122.820 0.435 0.000 2.319 35 A HA 0.766 5.086 4.320 -0.001 0.000 0.310 35 A C -1.437 176.335 177.584 0.313 0.000 1.152 35 A CA -0.681 51.566 52.037 0.351 0.000 0.783 35 A CB 0.944 20.146 19.000 0.336 0.000 1.184 35 A HN 0.535 nan 8.150 nan 0.000 0.474 36 V N 3.503 123.508 119.914 0.153 0.000 2.370 36 V HA 0.466 4.586 4.120 -0.001 0.000 0.283 36 V C -0.836 175.242 176.094 -0.027 0.000 1.023 36 V CA -0.149 62.237 62.300 0.143 0.000 0.857 36 V CB 0.287 32.190 31.823 0.132 0.000 0.985 36 V HN 0.828 nan 8.190 nan 0.000 0.443 37 Y N 2.130 122.510 120.300 0.134 0.000 2.633 37 Y HA 0.935 5.485 4.550 -0.001 0.000 0.339 37 Y C 0.670 176.610 175.900 0.068 0.000 1.045 37 Y CA -0.052 58.105 58.100 0.094 0.000 1.098 37 Y CB 2.632 41.142 38.460 0.083 0.000 1.296 37 Y HN 0.842 nan 8.280 nan 0.000 0.494 38 G N 0.449 109.379 108.800 0.216 0.000 2.321 38 G HA2 0.280 4.240 3.960 -0.001 0.000 0.298 38 G HA3 0.280 4.240 3.960 -0.001 0.000 0.298 38 G C -1.878 173.059 174.900 0.061 0.000 1.385 38 G CA -1.275 43.889 45.100 0.107 0.000 0.856 38 G HN 0.669 nan 8.290 nan 0.000 0.584 39 K N -0.416 119.997 120.400 0.022 0.000 2.230 39 K HA 0.560 4.880 4.320 -0.001 0.000 0.253 39 K C 0.809 177.413 176.600 0.007 0.000 1.008 39 K CA 0.183 56.474 56.287 0.007 0.000 0.910 39 K CB 0.429 32.925 32.500 -0.006 0.000 0.994 39 K HN 1.093 nan 8.250 nan 0.000 0.495 40 G N -0.509 108.290 108.800 -0.003 0.000 2.380 40 G HA2 0.327 4.287 3.960 -0.001 0.000 0.242 40 G HA3 0.327 4.287 3.960 -0.001 0.000 0.242 40 G C 0.892 175.792 174.900 0.001 0.000 1.298 40 G CA -0.208 44.890 45.100 -0.004 0.000 0.878 40 G HN 1.204 nan 8.290 nan 0.000 0.542 41 G N 1.361 110.163 108.800 0.003 0.000 2.155 41 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 41 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 41 G C 1.087 175.993 174.900 0.010 0.000 0.983 41 G CA 0.640 45.742 45.100 0.003 0.000 0.676 41 G HN 0.906 nan 8.290 nan 0.000 0.528 42 I N 0.273 120.853 120.570 0.017 0.000 3.419 42 I HA 0.457 4.627 4.170 -0.001 0.000 0.286 42 I C 1.928 178.067 176.117 0.037 0.000 1.268 42 I CA 1.607 62.920 61.300 0.022 0.000 1.414 42 I CB 0.219 38.231 38.000 0.019 0.000 1.074 42 I HN 1.171 nan 8.210 nan 0.000 0.457 43 G N 0.075 108.901 108.800 0.043 0.000 2.155 43 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.130 43 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.130 43 G C 1.117 176.061 174.900 0.073 0.000 1.027 43 G CA 0.191 45.327 45.100 0.060 0.000 0.705 43 G HN 0.306 nan 8.290 nan 0.000 0.496 44 K N 0.580 121.018 120.400 0.063 0.000 2.032 44 K HA -0.041 4.279 4.320 -0.001 0.000 0.209 44 K C 2.519 179.160 176.600 0.069 0.000 1.048 44 K CA 1.776 58.105 56.287 0.070 0.000 0.927 44 K CB -0.197 32.334 32.500 0.052 0.000 0.712 44 K HN 0.291 nan 8.250 nan 0.000 0.441 45 S N 0.383 116.118 115.700 0.058 0.000 2.387 45 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 45 S C 2.009 176.639 174.600 0.051 0.000 1.026 45 S CA 1.332 59.567 58.200 0.058 0.000 0.972 45 S CB -0.196 63.038 63.200 0.056 0.000 0.814 45 S HN 0.320 nan 8.310 nan 0.000 0.477 46 T N 2.229 116.814 114.554 0.052 0.000 2.708 46 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 46 T C 2.075 176.794 174.700 0.033 0.000 1.037 46 T CA 1.842 63.968 62.100 0.043 0.000 1.146 46 T CB -0.733 68.178 68.868 0.072 0.000 0.865 46 T HN 0.420 nan 8.240 nan 0.000 0.435 47 T N 1.864 116.482 114.554 0.107 0.000 2.708 47 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 47 T C 2.468 177.219 174.700 0.085 0.000 1.037 47 T CA 1.420 63.625 62.100 0.176 0.000 1.146 47 T CB -0.417 68.564 68.868 0.189 0.000 0.865 47 T HN 0.293 nan 8.240 nan 0.000 0.435 48 S N 1.520 117.264 115.700 0.074 0.000 2.356 48 S HA -0.090 4.380 4.470 -0.001 0.000 0.223 48 S C 2.536 177.157 174.600 0.035 0.000 1.032 48 S CA 1.250 59.494 58.200 0.074 0.000 1.005 48 S CB -0.415 62.835 63.200 0.083 0.000 0.867 48 S HN 0.438 nan 8.310 nan 0.000 0.449 49 S N 2.008 117.711 115.700 0.006 0.000 2.368 49 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 49 S C 1.643 176.196 174.600 -0.079 0.000 1.029 49 S CA 1.201 59.394 58.200 -0.011 0.000 0.988 49 S CB -0.508 62.692 63.200 -0.000 0.000 0.838 49 S HN 0.540 nan 8.310 nan 0.000 0.462 50 N N 1.130 119.699 118.700 -0.218 0.000 2.244 50 N HA 0.100 4.840 4.740 -0.001 0.000 0.183 50 N C 1.603 176.914 175.510 -0.332 0.000 1.016 50 N CA 0.603 53.411 53.050 -0.403 0.000 0.866 50 N CB -0.205 37.601 38.487 -1.136 0.000 0.980 50 N HN 0.241 nan 8.380 nan 0.000 0.430 51 L N 0.147 121.251 121.223 -0.198 0.000 2.017 51 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 51 L C 2.185 179.056 176.870 0.002 0.000 1.073 51 L CA 0.929 55.720 54.840 -0.082 0.000 0.745 51 L CB -0.349 41.739 42.059 0.047 0.000 0.894 51 L HN 0.176 nan 8.230 nan 0.000 0.432 52 S N -0.096 115.655 115.700 0.085 0.000 2.370 52 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 52 S C 2.150 176.773 174.600 0.039 0.000 1.033 52 S CA 1.329 59.612 58.200 0.139 0.000 1.011 52 S CB -0.344 62.911 63.200 0.092 0.000 0.852 52 S HN 0.522 nan 8.310 nan 0.000 0.457 53 A N 1.600 124.386 122.820 -0.058 0.000 1.877 53 A HA 0.070 4.390 4.320 -0.001 0.000 0.216 53 A C 2.379 179.638 177.584 -0.542 0.000 1.186 53 A CA 1.808 53.770 52.037 -0.125 0.000 0.620 53 A CB -1.186 17.764 19.000 -0.084 0.000 0.822 53 A HN 0.524 nan 8.150 nan 0.000 0.443 54 A N -0.982 121.357 122.820 -0.802 0.000 1.883 54 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 54 A C 1.944 179.265 177.584 -0.438 0.000 1.186 54 A CA 1.690 53.236 52.037 -0.819 0.000 0.624 54 A CB -0.844 17.854 19.000 -0.503 0.000 0.822 54 A HN 0.451 nan 8.150 nan 0.000 0.444 55 F N 1.224 121.039 119.950 -0.224 0.000 2.126 55 F HA -0.209 4.318 4.527 -0.001 0.000 0.299 55 F C 3.042 178.718 175.800 -0.207 0.000 1.096 55 F CA 1.671 59.565 58.000 -0.177 0.000 1.255 55 F CB -0.615 38.332 39.000 -0.088 0.000 0.997 55 F HN 0.381 nan 8.300 nan 0.000 0.479 56 S N 0.185 115.874 115.700 -0.019 0.000 2.382 56 S HA -0.164 4.306 4.470 -0.001 0.000 0.228 56 S C 2.057 176.569 174.600 -0.147 0.000 1.027 56 S CA 1.211 59.352 58.200 -0.099 0.000 0.991 56 S CB -0.726 62.393 63.200 -0.135 0.000 0.823 56 S HN 0.243 nan 8.310 nan 0.000 0.469 57 I N 1.731 122.191 120.570 -0.183 0.000 2.394 57 I HA 0.042 4.212 4.170 -0.001 0.000 0.251 57 I C 2.040 178.084 176.117 -0.121 0.000 1.136 57 I CA 0.885 62.098 61.300 -0.145 0.000 1.425 57 I CB -1.132 36.775 38.000 -0.155 0.000 1.079 57 I HN 0.366 nan 8.210 nan 0.000 0.425 58 L N 0.470 121.605 121.223 -0.146 0.000 2.610 58 L HA 0.070 4.410 4.340 -0.001 0.000 0.232 58 L C 1.429 178.194 176.870 -0.176 0.000 1.149 58 L CA 0.618 55.367 54.840 -0.152 0.000 0.872 58 L CB -0.573 41.379 42.059 -0.178 0.000 0.992 58 L HN 0.485 nan 8.230 nan 0.000 0.447 59 G N -0.454 108.256 108.800 -0.150 0.000 2.131 59 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.223 59 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.223 59 G C 0.049 174.851 174.900 -0.163 0.000 0.990 59 G CA -0.339 44.675 45.100 -0.144 0.000 0.671 59 G HN 0.156 nan 8.290 nan 0.000 0.521 60 K N 0.432 120.729 120.400 -0.171 0.000 2.110 60 K HA 0.524 4.844 4.320 -0.001 0.000 0.263 60 K C 0.689 177.232 176.600 -0.096 0.000 0.975 60 K CA -0.773 55.412 56.287 -0.169 0.000 0.895 60 K CB 1.107 33.475 32.500 -0.220 0.000 1.060 60 K HN 0.364 nan 8.250 nan 0.000 0.448 61 R N 0.805 121.261 120.500 -0.073 0.000 2.389 61 R HA 0.327 4.666 4.340 -0.001 0.000 0.295 61 R C -0.235 176.036 176.300 -0.048 0.000 1.075 61 R CA -0.419 55.647 56.100 -0.057 0.000 1.005 61 R CB 0.555 30.829 30.300 -0.043 0.000 0.987 61 R HN 0.212 nan 8.270 nan 0.000 0.452 62 V N 4.323 124.209 119.914 -0.046 0.000 2.735 62 V HA 0.422 4.542 4.120 -0.001 0.000 0.310 62 V C -1.025 175.044 176.094 -0.043 0.000 1.061 62 V CA -1.007 61.272 62.300 -0.036 0.000 0.913 62 V CB 1.989 33.813 31.823 0.002 0.000 1.005 62 V HN 0.478 nan 8.190 nan 0.000 0.428 63 L N 3.460 124.649 121.223 -0.056 0.000 2.376 63 L HA 0.629 4.968 4.340 -0.001 0.000 0.275 63 L C -0.579 176.234 176.870 -0.095 0.000 0.987 63 L CA 0.024 54.817 54.840 -0.079 0.000 0.828 63 L CB 1.789 43.782 42.059 -0.110 0.000 1.249 63 L HN 0.842 nan 8.230 nan 0.000 0.409 64 Q N 4.353 124.114 119.800 -0.064 0.000 2.316 64 Q HA 0.679 5.018 4.340 -0.001 0.000 0.264 64 Q C -1.616 174.339 176.000 -0.076 0.000 0.987 64 Q CA -0.645 55.123 55.803 -0.059 0.000 0.852 64 Q CB 1.585 30.330 28.738 0.012 0.000 1.287 64 Q HN 0.734 nan 8.270 nan 0.000 0.448 65 I N 3.114 123.599 120.570 -0.141 0.000 2.382 65 I HA 0.374 4.543 4.170 -0.001 0.000 0.285 65 I C 0.406 176.548 176.117 0.043 0.000 1.007 65 I CA -0.379 60.872 61.300 -0.081 0.000 1.142 65 I CB 1.937 39.800 38.000 -0.228 0.000 1.289 65 I HN 0.659 nan 8.210 nan 0.000 0.453 66 G N 4.518 113.372 108.800 0.089 0.000 2.364 66 G HA2 0.357 4.316 3.960 -0.001 0.000 0.267 66 G HA3 0.357 4.316 3.960 -0.001 0.000 0.267 66 G C -0.245 174.745 174.900 0.150 0.000 1.233 66 G CA -0.144 45.030 45.100 0.123 0.000 0.885 66 G HN 0.757 nan 8.290 nan 0.000 0.490 67 C N 3.300 122.702 119.300 0.170 0.000 3.276 67 C HA 0.442 4.902 4.460 -0.001 0.000 0.226 67 C C -0.315 174.837 174.990 0.269 0.000 1.502 67 C CA -0.871 58.272 59.018 0.208 0.000 1.488 67 C CB -1.113 26.764 27.740 0.230 0.000 2.014 67 C HN 0.759 nan 8.230 nan 0.000 0.492 68 D N 0.999 121.544 120.400 0.242 0.000 2.931 68 D HA 0.229 4.868 4.640 -0.001 0.000 0.215 68 D C -1.977 174.458 176.300 0.225 0.000 1.297 68 D CA -0.995 53.142 54.000 0.228 0.000 0.892 68 D CB 2.892 43.771 40.800 0.132 0.000 1.642 68 D HN -0.036 nan 8.370 nan 0.000 0.560 69 P HA -0.114 nan 4.420 nan 0.000 0.219 69 P C 0.298 177.709 177.300 0.185 0.000 1.146 69 P CA 0.637 63.866 63.100 0.215 0.000 0.808 69 P CB 0.363 32.184 31.700 0.202 0.000 0.779 70 K N 1.212 121.680 120.400 0.114 0.000 2.220 70 K HA 0.015 4.334 4.320 -0.001 0.000 0.283 70 K C 0.229 176.859 176.600 0.051 0.000 1.098 70 K CA -0.355 55.953 56.287 0.035 0.000 0.928 70 K CB -0.460 32.037 32.500 -0.005 0.000 1.214 70 K HN 0.229 nan 8.250 nan 0.000 0.442 71 H N 1.743 120.835 119.070 0.036 0.000 2.713 71 H HA 0.123 4.678 4.556 -0.001 0.000 0.294 71 H C -0.374 174.984 175.328 0.049 0.000 1.366 71 H CA -0.618 55.462 56.048 0.054 0.000 1.139 71 H CB 0.014 29.813 29.762 0.063 0.000 1.487 71 H HN 0.493 nan 8.280 nan 0.000 0.504 72 D N -0.810 119.592 120.400 0.004 0.000 2.501 72 D HA -0.009 4.631 4.640 -0.001 0.000 0.226 72 D C 1.482 177.849 176.300 0.112 0.000 1.198 72 D CA -0.008 54.006 54.000 0.022 0.000 0.830 72 D CB 0.033 40.726 40.800 -0.178 0.000 1.014 72 D HN 0.342 nan 8.370 nan 0.000 0.496 73 S N 0.705 116.476 115.700 0.119 0.000 2.365 73 S HA -0.213 4.257 4.470 -0.001 0.000 0.225 73 S C 1.782 176.457 174.600 0.125 0.000 1.039 73 S CA 2.409 60.675 58.200 0.111 0.000 1.033 73 S CB -0.609 62.657 63.200 0.110 0.000 0.887 73 S HN 0.520 nan 8.310 nan 0.000 0.447 74 T N -1.929 112.712 114.554 0.145 0.000 3.122 74 T HA 0.219 4.569 4.350 -0.001 0.000 0.250 74 T C 1.206 175.985 174.700 0.132 0.000 1.067 74 T CA 0.048 62.221 62.100 0.123 0.000 0.966 74 T CB -0.450 68.485 68.868 0.112 0.000 1.002 74 T HN 0.362 nan 8.240 nan 0.000 0.542 75 F N 3.848 123.811 119.950 0.020 0.000 2.091 75 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 75 F C 2.418 178.216 175.800 -0.004 0.000 1.103 75 F CA 2.194 60.195 58.000 0.002 0.000 1.228 75 F CB -0.635 38.359 39.000 -0.010 0.000 0.984 75 F HN 0.362 nan 8.300 nan 0.000 0.477 76 T N -1.641 112.931 114.554 0.030 0.000 3.085 76 T HA -0.045 4.304 4.350 -0.001 0.000 0.263 76 T C 1.928 176.566 174.700 -0.102 0.000 1.127 76 T CA 1.183 63.229 62.100 -0.091 0.000 1.103 76 T CB -0.647 68.226 68.868 0.009 0.000 0.921 76 T HN 0.403 nan 8.240 nan 0.000 0.510 77 L N 1.518 122.719 121.223 -0.037 0.000 2.162 77 L HA 0.104 4.444 4.340 -0.001 0.000 0.205 77 L C 3.015 179.890 176.870 0.008 0.000 1.086 77 L CA 1.418 56.273 54.840 0.024 0.000 0.778 77 L CB -0.416 41.683 42.059 0.066 0.000 0.928 77 L HN 0.471 nan 8.230 nan 0.000 0.446 78 T N -4.543 109.972 114.554 -0.065 0.000 3.022 78 T HA 0.213 4.563 4.350 -0.001 0.000 0.250 78 T C 1.428 176.019 174.700 -0.182 0.000 1.060 78 T CA 0.429 62.478 62.100 -0.084 0.000 1.013 78 T CB 0.587 69.410 68.868 -0.074 0.000 0.982 78 T HN 0.355 nan 8.240 nan 0.000 0.508 79 G N 1.406 110.002 108.800 -0.340 0.000 2.198 79 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.260 79 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.260 79 G C 0.147 174.731 174.900 -0.527 0.000 1.025 79 G CA 0.578 45.397 45.100 -0.469 0.000 0.769 79 G HN 1.733 nan 8.290 nan 0.000 0.507 80 S N -1.951 113.409 115.700 -0.566 0.000 2.595 80 S HA 0.632 5.102 4.470 -0.001 0.000 0.270 80 S C -0.753 173.889 174.600 0.071 0.000 1.145 80 S CA -1.040 57.045 58.200 -0.192 0.000 0.825 80 S CB 1.207 64.335 63.200 -0.119 0.000 1.107 80 S HN 0.840 nan 8.310 nan 0.000 0.461 81 L N 2.911 124.282 121.223 0.246 0.000 2.282 81 L HA 0.438 4.778 4.340 -0.001 0.000 0.287 81 L C 0.567 177.472 176.870 0.058 0.000 1.075 81 L CA -0.895 54.087 54.840 0.237 0.000 0.839 81 L CB 0.788 42.986 42.059 0.233 0.000 1.219 81 L HN 0.699 nan 8.230 nan 0.000 0.434 82 V N 2.145 122.036 119.914 -0.039 0.000 3.139 82 V HA 0.247 4.366 4.120 -0.001 0.000 0.307 82 V C -2.063 173.915 176.094 -0.193 0.000 1.095 82 V CA -1.697 60.418 62.300 -0.308 0.000 1.160 82 V CB -0.467 31.035 31.823 -0.535 0.000 1.003 82 V HN 0.497 nan 8.190 nan 0.000 0.489 83 P HA 0.162 nan 4.420 nan 0.000 0.264 83 P C 0.132 177.476 177.300 0.073 0.000 1.183 83 P CA 0.446 63.517 63.100 -0.048 0.000 0.763 83 P CB 0.089 31.823 31.700 0.058 0.000 0.807 84 T N -1.097 113.458 114.554 0.002 0.000 2.902 84 T HA 0.200 4.550 4.350 -0.001 0.000 0.280 84 T C 1.312 176.026 174.700 0.025 0.000 0.992 84 T CA -0.764 61.333 62.100 -0.004 0.000 1.015 84 T CB 0.444 69.201 68.868 -0.185 0.000 1.044 84 T HN 0.003 nan 8.240 nan 0.000 0.520 85 V N 1.264 121.183 119.914 0.008 0.000 2.332 85 V HA -0.129 3.990 4.120 -0.001 0.000 0.248 85 V C 2.465 178.499 176.094 -0.099 0.000 1.055 85 V CA 1.844 64.098 62.300 -0.077 0.000 1.038 85 V CB -0.961 30.776 31.823 -0.143 0.000 0.651 85 V HN 0.879 nan 8.190 nan 0.000 0.450 86 I N 0.464 120.991 120.570 -0.072 0.000 2.286 86 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 86 I C 2.018 178.083 176.117 -0.087 0.000 1.115 86 I CA 1.605 62.876 61.300 -0.048 0.000 1.392 86 I CB -0.600 37.412 38.000 0.020 0.000 1.065 86 I HN 0.287 nan 8.210 nan 0.000 0.418 87 D N 0.190 120.541 120.400 -0.081 0.000 2.092 87 D HA -0.170 4.469 4.640 -0.001 0.000 0.193 87 D C 2.348 178.598 176.300 -0.084 0.000 0.994 87 D CA 2.322 56.280 54.000 -0.070 0.000 0.828 87 D CB -0.525 40.248 40.800 -0.045 0.000 0.963 87 D HN 0.427 nan 8.370 nan 0.000 0.450 88 V N -1.080 118.796 119.914 -0.063 0.000 2.719 88 V HA -0.062 4.058 4.120 -0.001 0.000 0.252 88 V C 2.457 178.462 176.094 -0.148 0.000 1.065 88 V CA 0.780 63.047 62.300 -0.056 0.000 1.086 88 V CB -0.816 31.023 31.823 0.028 0.000 0.700 88 V HN 0.094 nan 8.190 nan 0.000 0.467 89 L N -0.066 121.018 121.223 -0.232 0.000 2.017 89 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 89 L C 2.912 179.347 176.870 -0.725 0.000 1.073 89 L CA 2.224 56.815 54.840 -0.415 0.000 0.745 89 L CB -0.605 41.219 42.059 -0.391 0.000 0.894 89 L HN 0.274 nan 8.230 nan 0.000 0.432 90 K N -0.258 119.751 120.400 -0.651 0.000 2.103 90 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 90 K C 1.690 178.121 176.600 -0.283 0.000 1.048 90 K CA 1.495 57.451 56.287 -0.551 0.000 0.930 90 K CB -0.162 32.211 32.500 -0.212 0.000 0.716 90 K HN 0.285 nan 8.250 nan 0.000 0.444 91 D N 0.169 120.458 120.400 -0.186 0.000 2.178 91 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 91 D C 1.529 177.792 176.300 -0.062 0.000 0.974 91 D CA 1.184 55.133 54.000 -0.085 0.000 0.841 91 D CB 0.133 40.905 40.800 -0.047 0.000 0.953 91 D HN 0.151 nan 8.370 nan 0.000 0.478 92 V N -1.573 118.288 119.914 -0.089 0.000 3.421 92 V HA 0.168 4.288 4.120 -0.001 0.000 0.316 92 V C 0.020 176.137 176.094 0.038 0.000 1.347 92 V CA -0.092 62.202 62.300 -0.010 0.000 1.183 92 V CB -0.393 31.435 31.823 0.010 0.000 1.092 92 V HN -0.086 nan 8.190 nan 0.000 0.433 93 D N 0.984 121.357 120.400 -0.046 0.000 2.689 93 D HA -0.299 4.340 4.640 -0.001 0.000 0.237 93 D C 0.017 176.356 176.300 0.066 0.000 1.148 93 D CA 0.947 54.978 54.000 0.052 0.000 0.656 93 D CB -1.848 39.064 40.800 0.187 0.000 1.050 93 D HN 0.717 nan 8.370 nan 0.000 0.426 94 F N -2.144 117.771 119.950 -0.059 0.000 3.091 94 F HA -0.277 4.250 4.527 -0.001 0.000 0.288 94 F C 0.464 176.096 175.800 -0.280 0.000 0.907 94 F CA 1.006 58.929 58.000 -0.128 0.000 1.028 94 F CB -2.116 36.813 39.000 -0.119 0.000 1.022 94 F HN 0.419 nan 8.300 nan 0.000 0.665 95 H N 0.081 119.204 119.070 0.090 0.000 2.539 95 H HA 0.213 4.768 4.556 -0.001 0.000 0.247 95 H C -1.547 173.798 175.328 0.030 0.000 1.363 95 H CA -1.829 54.258 56.048 0.066 0.000 1.371 95 H CB 0.574 30.366 29.762 0.050 0.000 1.438 95 H HN -0.078 nan 8.280 nan 0.000 0.523 96 P HA -0.186 nan 4.420 nan 0.000 0.226 96 P C 1.264 178.608 177.300 0.074 0.000 1.153 96 P CA 0.848 63.971 63.100 0.039 0.000 0.777 96 P CB 0.548 32.248 31.700 0.000 0.000 0.794 97 E N 1.417 121.673 120.200 0.094 0.000 2.267 97 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 97 E C 1.194 177.849 176.600 0.093 0.000 0.998 97 E CA 1.164 57.615 56.400 0.085 0.000 0.830 97 E CB -0.807 28.936 29.700 0.071 0.000 0.751 97 E HN 0.396 nan 8.360 nan 0.000 0.491 98 E N 0.616 120.870 120.200 0.091 0.000 2.435 98 E HA 0.119 4.469 4.350 -0.001 0.000 0.195 98 E C 0.493 177.143 176.600 0.083 0.000 1.029 98 E CA -0.119 56.325 56.400 0.074 0.000 0.865 98 E CB 0.111 29.847 29.700 0.060 0.000 0.833 98 E HN 0.259 nan 8.360 nan 0.000 0.510 99 L N 1.490 122.776 121.223 0.105 0.000 2.417 99 L HA 0.266 4.605 4.340 -0.001 0.000 0.268 99 L C 0.560 177.523 176.870 0.155 0.000 1.158 99 L CA -0.067 54.845 54.840 0.119 0.000 0.819 99 L CB 0.637 42.755 42.059 0.099 0.000 1.112 99 L HN -0.088 nan 8.230 nan 0.000 0.458 100 R N 1.982 122.525 120.500 0.071 0.000 2.854 100 R HA 0.328 4.667 4.340 -0.001 0.000 0.271 100 R C -1.836 174.286 176.300 -0.296 0.000 0.996 100 R CA -1.745 54.326 56.100 -0.047 0.000 0.961 100 R CB 1.322 31.601 30.300 -0.035 0.000 1.182 100 R HN 0.255 nan 8.270 nan 0.000 0.479 101 P HA -0.237 nan 4.420 nan 0.000 0.216 101 P C 0.752 177.535 177.300 -0.862 0.000 1.150 101 P CA 1.286 63.816 63.100 -0.951 0.000 0.843 101 P CB 0.183 31.538 31.700 -0.576 0.000 0.787 102 E N -0.384 119.521 120.200 -0.492 0.000 2.333 102 E HA -0.206 4.143 4.350 -0.001 0.000 0.198 102 E C 0.873 177.219 176.600 -0.424 0.000 1.007 102 E CA 1.166 57.314 56.400 -0.420 0.000 0.845 102 E CB -1.025 28.539 29.700 -0.226 0.000 0.766 102 E HN 0.308 nan 8.360 nan 0.000 0.507 103 D N 0.405 120.618 120.400 -0.312 0.000 2.224 103 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 103 D C 1.355 177.612 176.300 -0.071 0.000 0.965 103 D CA 1.020 54.965 54.000 -0.092 0.000 0.852 103 D CB -0.088 40.758 40.800 0.076 0.000 0.947 103 D HN 0.522 nan 8.370 nan 0.000 0.494 104 F N -1.928 117.771 119.950 -0.418 0.000 2.915 104 F HA 0.334 4.861 4.527 -0.001 0.000 0.347 104 F C -0.312 175.173 175.800 -0.525 0.000 1.104 104 F CA -0.597 57.207 58.000 -0.327 0.000 1.126 104 F CB 0.340 39.261 39.000 -0.132 0.000 1.145 104 F HN -0.374 nan 8.300 nan 0.000 0.541 105 V N 2.500 121.712 119.914 -1.170 0.000 2.384 105 V HA 0.463 4.582 4.120 -0.001 0.000 0.287 105 V C -1.031 174.526 176.094 -0.896 0.000 1.020 105 V CA -0.619 61.203 62.300 -0.795 0.000 0.850 105 V CB 1.219 32.632 31.823 -0.683 0.000 0.987 105 V HN 0.159 nan 8.190 nan 0.000 0.436 106 F N 1.682 121.568 119.950 -0.107 0.000 2.520 106 F HA 0.484 5.010 4.527 -0.001 0.000 0.322 106 F C 0.348 176.111 175.800 -0.062 0.000 1.103 106 F CA -0.716 57.240 58.000 -0.073 0.000 0.926 106 F CB 1.840 40.817 39.000 -0.038 0.000 1.154 106 F HN 0.437 nan 8.300 nan 0.000 0.453 107 E N 1.446 121.709 120.200 0.105 0.000 2.259 107 E HA 0.514 4.863 4.350 -0.001 0.000 0.281 107 E C -0.013 176.621 176.600 0.056 0.000 1.037 107 E CA -0.164 56.260 56.400 0.040 0.000 0.854 107 E CB 0.932 30.631 29.700 -0.002 0.000 1.051 107 E HN 0.853 nan 8.360 nan 0.000 0.409 108 G N 3.165 111.990 108.800 0.042 0.000 3.122 108 G HA2 0.187 4.147 3.960 -0.001 0.000 0.180 108 G HA3 0.187 4.147 3.960 -0.001 0.000 0.180 108 G C -0.911 174.026 174.900 0.061 0.000 1.279 108 G CA -0.842 44.294 45.100 0.059 0.000 0.987 108 G HN 0.573 nan 8.290 nan 0.000 0.589 109 F N 1.591 121.522 119.950 -0.031 0.000 2.623 109 F HA 0.060 4.586 4.527 -0.001 0.000 0.383 109 F C 1.441 177.220 175.800 -0.035 0.000 1.077 109 F CA 0.869 58.851 58.000 -0.031 0.000 1.268 109 F CB -0.141 38.843 39.000 -0.028 0.000 1.053 109 F HN 0.744 nan 8.300 nan 0.000 0.571 110 N N 3.597 121.760 118.700 -0.894 0.000 2.693 110 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 110 N C 0.909 176.187 175.510 -0.387 0.000 1.119 110 N CA 0.689 53.245 53.050 -0.823 0.000 0.717 110 N CB -1.202 36.487 38.487 -1.330 0.000 1.071 110 N HN 1.438 nan 8.380 nan 0.000 0.555 111 G N -1.718 106.940 108.800 -0.237 0.000 2.176 111 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 111 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 111 G C 0.092 174.934 174.900 -0.098 0.000 0.979 111 G CA 0.175 45.192 45.100 -0.140 0.000 0.641 111 G HN 0.446 nan 8.290 nan 0.000 0.530 112 V N 2.987 122.851 119.914 -0.083 0.000 2.540 112 V HA 0.302 4.421 4.120 -0.001 0.000 0.297 112 V C 1.045 177.131 176.094 -0.014 0.000 1.024 112 V CA 0.329 62.611 62.300 -0.029 0.000 1.105 112 V CB 0.942 32.780 31.823 0.025 0.000 0.938 112 V HN 0.347 nan 8.190 nan 0.000 0.482 113 M N 4.491 124.075 119.600 -0.027 0.000 2.277 113 M HA 0.385 4.864 4.480 -0.001 0.000 0.350 113 M C -0.437 175.858 176.300 -0.008 0.000 1.180 113 M CA -0.081 55.201 55.300 -0.031 0.000 1.103 113 M CB 0.947 33.504 32.600 -0.072 0.000 1.577 113 M HN 0.627 nan 8.290 nan 0.000 0.459 114 C N 2.475 121.792 119.300 0.028 0.000 2.482 114 C HA 0.854 5.313 4.460 -0.001 0.000 0.317 114 C C -0.167 174.898 174.990 0.124 0.000 1.197 114 C CA -0.866 58.200 59.018 0.080 0.000 1.432 114 C CB 1.830 29.647 27.740 0.128 0.000 2.062 114 C HN 0.689 nan 8.230 nan 0.000 0.471 115 V N 2.324 122.305 119.914 0.111 0.000 2.709 115 V HA 0.608 4.728 4.120 -0.001 0.000 0.308 115 V C -0.742 175.449 176.094 0.162 0.000 1.062 115 V CA -0.357 62.046 62.300 0.172 0.000 0.901 115 V CB 2.096 34.010 31.823 0.151 0.000 1.003 115 V HN 0.857 nan 8.190 nan 0.000 0.425 116 E N 2.294 122.609 120.200 0.192 0.000 2.220 116 E HA 0.697 5.046 4.350 -0.001 0.000 0.256 116 E C 0.568 177.234 176.600 0.110 0.000 0.881 116 E CA 0.122 56.614 56.400 0.153 0.000 0.766 116 E CB 1.756 31.557 29.700 0.168 0.000 1.187 116 E HN 0.726 nan 8.360 nan 0.000 0.419 117 A N 3.957 126.833 122.820 0.094 0.000 1.865 117 A HA 0.302 4.621 4.320 -0.001 0.000 0.217 117 A C 1.402 178.996 177.584 0.015 0.000 1.191 117 A CA 1.455 53.520 52.037 0.046 0.000 0.623 117 A CB -1.354 17.682 19.000 0.061 0.000 0.826 117 A HN 1.213 nan 8.150 nan 0.000 0.444 118 G N -2.932 105.896 108.800 0.047 0.000 2.760 118 G HA2 0.372 4.331 3.960 -0.001 0.000 0.246 118 G HA3 0.372 4.331 3.960 -0.001 0.000 0.246 118 G C 0.233 175.188 174.900 0.091 0.000 1.359 118 G CA -0.234 44.868 45.100 0.002 0.000 0.861 118 G HN 1.623 nan 8.290 nan 0.000 0.541 119 G N -0.288 108.579 108.800 0.110 0.000 2.511 119 G HA2 0.874 4.834 3.960 -0.001 0.000 0.318 119 G HA3 0.874 4.834 3.960 -0.001 0.000 0.318 119 G C -2.493 172.489 174.900 0.137 0.000 1.210 119 G CA -0.609 44.581 45.100 0.150 0.000 0.969 119 G HN 0.719 nan 8.290 nan 0.000 0.484 120 P HA 0.265 nan 4.420 nan 0.000 0.275 120 P C -2.306 175.073 177.300 0.132 0.000 1.228 120 P CA -1.005 62.200 63.100 0.175 0.000 0.786 120 P CB 0.778 32.586 31.700 0.179 0.000 0.927 121 P HA 0.096 nan 4.420 nan 0.000 0.274 121 P C -0.357 176.976 177.300 0.056 0.000 1.260 121 P CA -0.299 62.857 63.100 0.094 0.000 0.793 121 P CB 0.167 31.933 31.700 0.110 0.000 1.048 122 A N -0.160 122.688 122.820 0.046 0.000 2.546 122 A HA 0.391 4.710 4.320 -0.001 0.000 0.243 122 A C 1.453 179.038 177.584 0.002 0.000 1.063 122 A CA 0.903 52.957 52.037 0.028 0.000 0.757 122 A CB -1.507 17.509 19.000 0.027 0.000 0.991 122 A HN 0.920 nan 8.150 nan 0.000 0.503 123 G N 1.440 110.239 108.800 -0.002 0.000 2.284 123 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.230 123 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.230 123 G C 0.740 175.611 174.900 -0.047 0.000 1.021 123 G CA 0.660 45.746 45.100 -0.024 0.000 0.619 123 G HN 2.330 nan 8.290 nan 0.000 0.510 124 T N 0.897 115.415 114.554 -0.061 0.000 2.718 124 T HA 0.368 4.717 4.350 -0.001 0.000 0.265 124 T C 1.922 176.581 174.700 -0.068 0.000 1.014 124 T CA 0.856 62.894 62.100 -0.103 0.000 1.172 124 T CB 0.769 69.598 68.868 -0.064 0.000 1.007 124 T HN 1.701 nan 8.240 nan 0.000 0.500 125 G N 2.281 111.021 108.800 -0.100 0.000 2.988 125 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.204 125 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.204 125 G C 0.932 175.826 174.900 -0.011 0.000 1.378 125 G CA 0.677 45.742 45.100 -0.057 0.000 0.781 125 G HN 1.163 nan 8.290 nan 0.000 0.738 126 C N 1.084 120.383 119.300 -0.002 0.000 2.576 126 C HA 0.571 5.031 4.460 -0.001 0.000 0.401 126 C C 2.237 177.279 174.990 0.087 0.000 1.314 126 C CA 0.018 59.068 59.018 0.053 0.000 1.855 126 C CB 0.124 27.898 27.740 0.056 0.000 2.537 126 C HN 0.694 nan 8.230 nan 0.000 0.578 127 G N 4.036 112.917 108.800 0.135 0.000 2.479 127 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.220 127 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.220 127 G C 1.418 176.355 174.900 0.061 0.000 1.115 127 G CA 0.895 46.123 45.100 0.213 0.000 0.757 127 G HN 1.088 nan 8.290 nan 0.000 0.560 128 G N -0.768 107.902 108.800 -0.217 0.000 2.985 128 G HA2 0.035 3.995 3.960 -0.001 0.000 0.209 128 G HA3 0.035 3.995 3.960 -0.001 0.000 0.209 128 G C 1.219 175.903 174.900 -0.360 0.000 1.165 128 G CA 0.390 44.998 45.100 -0.820 0.000 0.776 128 G HN 0.420 nan 8.290 nan 0.000 0.541 129 Y N 1.216 121.391 120.300 -0.208 0.000 2.165 129 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 129 Y C 2.442 178.283 175.900 -0.098 0.000 1.155 129 Y CA 1.719 59.747 58.100 -0.120 0.000 1.164 129 Y CB -0.068 38.351 38.460 -0.068 0.000 0.978 129 Y HN 0.050 nan 8.280 nan 0.000 0.513 130 V N -0.881 118.913 119.914 -0.199 0.000 2.427 130 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 130 V C 2.349 178.304 176.094 -0.231 0.000 1.051 130 V CA 1.508 63.663 62.300 -0.242 0.000 1.048 130 V CB -0.729 31.076 31.823 -0.031 0.000 0.666 130 V HN 0.360 nan 8.190 nan 0.000 0.456 131 V N 1.198 120.981 119.914 -0.218 0.000 2.343 131 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 131 V C 2.670 178.666 176.094 -0.165 0.000 1.051 131 V CA 2.164 64.369 62.300 -0.158 0.000 1.036 131 V CB -1.453 30.256 31.823 -0.191 0.000 0.654 131 V HN 0.596 nan 8.190 nan 0.000 0.451 132 G N -1.029 107.634 108.800 -0.230 0.000 2.440 132 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 132 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 132 G C 1.508 176.279 174.900 -0.215 0.000 1.154 132 G CA 0.593 45.581 45.100 -0.188 0.000 0.767 132 G HN 0.450 nan 8.290 nan 0.000 0.552 133 Q N 0.055 119.641 119.800 -0.356 0.000 2.167 133 Q HA -0.072 4.267 4.340 -0.001 0.000 0.202 133 Q C 2.817 178.681 176.000 -0.226 0.000 0.970 133 Q CA 1.566 57.175 55.803 -0.323 0.000 0.855 133 Q CB -0.613 27.852 28.738 -0.456 0.000 0.911 133 Q HN 0.450 nan 8.270 nan 0.000 0.438 134 T N 0.758 115.197 114.554 -0.191 0.000 2.737 134 T HA -0.078 4.272 4.350 -0.001 0.000 0.265 134 T C 2.076 176.735 174.700 -0.068 0.000 1.038 134 T CA 1.262 63.279 62.100 -0.138 0.000 1.144 134 T CB -0.170 68.663 68.868 -0.058 0.000 0.866 134 T HN 0.041 nan 8.240 nan 0.000 0.434 135 V N 1.644 121.541 119.914 -0.029 0.000 2.515 135 V HA -0.145 3.975 4.120 -0.001 0.000 0.250 135 V C 2.467 178.536 176.094 -0.040 0.000 1.058 135 V CA 1.502 63.804 62.300 0.003 0.000 1.064 135 V CB -0.565 31.270 31.823 0.020 0.000 0.675 135 V HN 0.445 nan 8.190 nan 0.000 0.461 136 K N 0.178 120.542 120.400 -0.060 0.000 2.009 136 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 136 K C 2.148 178.713 176.600 -0.058 0.000 1.049 136 K CA 1.727 57.978 56.287 -0.060 0.000 0.929 136 K CB -0.251 32.205 32.500 -0.073 0.000 0.714 136 K HN 0.386 nan 8.250 nan 0.000 0.440 137 L N 0.972 122.149 121.223 -0.077 0.000 2.046 137 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 137 L C 2.435 179.385 176.870 0.134 0.000 1.077 137 L CA 0.978 55.813 54.840 -0.009 0.000 0.747 137 L CB -0.390 41.475 42.059 -0.322 0.000 0.896 137 L HN 0.253 nan 8.230 nan 0.000 0.432 138 L N -0.536 120.726 121.223 0.064 0.000 2.042 138 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 138 L C 2.761 179.631 176.870 -0.001 0.000 1.076 138 L CA 1.194 56.080 54.840 0.078 0.000 0.749 138 L CB -0.554 41.527 42.059 0.036 0.000 0.893 138 L HN 0.227 nan 8.230 nan 0.000 0.432 139 K N 0.025 120.383 120.400 -0.069 0.000 2.062 139 K HA -0.124 4.196 4.320 -0.001 0.000 0.205 139 K C 2.043 178.487 176.600 -0.260 0.000 1.051 139 K CA 1.193 57.407 56.287 -0.122 0.000 0.941 139 K CB -0.364 32.085 32.500 -0.085 0.000 0.719 139 K HN 0.431 nan 8.250 nan 0.000 0.440 140 Q N -0.248 119.412 119.800 -0.232 0.000 2.226 140 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 140 Q C 1.024 176.621 176.000 -0.673 0.000 0.975 140 Q CA 1.344 56.906 55.803 -0.401 0.000 0.866 140 Q CB -0.131 28.436 28.738 -0.284 0.000 0.915 140 Q HN 0.526 nan 8.270 nan 0.000 0.440 141 H N -1.168 117.743 119.070 -0.265 0.000 2.549 141 H HA 0.115 4.671 4.556 -0.001 0.000 0.279 141 H C -0.609 174.669 175.328 -0.083 0.000 1.018 141 H CA -0.064 55.904 56.048 -0.134 0.000 1.175 141 H CB 0.380 30.168 29.762 0.043 0.000 1.485 141 H HN 0.227 nan 8.280 nan 0.000 0.543 142 H N -0.402 118.709 119.070 0.068 0.000 2.770 142 H HA -0.171 4.384 4.556 -0.001 0.000 0.309 142 H C 0.815 176.158 175.328 0.025 0.000 1.206 142 H CA 0.720 56.785 56.048 0.028 0.000 1.147 142 H CB -1.698 28.070 29.762 0.011 0.000 1.422 142 H HN 0.467 nan 8.280 nan 0.000 0.420 143 L N -0.273 121.000 121.223 0.084 0.000 2.492 143 L HA -0.057 4.282 4.340 -0.001 0.000 0.223 143 L C 1.900 178.771 176.870 0.002 0.000 1.132 143 L CA 0.204 55.066 54.840 0.035 0.000 0.850 143 L CB 0.004 42.075 42.059 0.020 0.000 0.966 143 L HN 0.098 nan 8.230 nan 0.000 0.454 144 L N -1.075 120.153 121.223 0.009 0.000 2.509 144 L HA 0.083 4.423 4.340 -0.001 0.000 0.222 144 L C 0.435 177.313 176.870 0.013 0.000 1.123 144 L CA 0.836 55.675 54.840 -0.003 0.000 0.856 144 L CB -0.639 41.422 42.059 0.002 0.000 0.985 144 L HN 0.091 nan 8.230 nan 0.000 0.456 145 D N -0.901 119.520 120.400 0.034 0.000 2.294 145 D HA 0.189 4.828 4.640 -0.001 0.000 0.250 145 D C 0.498 176.806 176.300 0.013 0.000 1.058 145 D CA -0.261 53.756 54.000 0.028 0.000 0.950 145 D CB 0.934 41.759 40.800 0.042 0.000 1.158 145 D HN -0.087 nan 8.370 nan 0.000 0.453 146 D N -1.119 119.284 120.400 0.006 0.000 2.945 146 D HA -0.174 4.466 4.640 -0.001 0.000 0.225 146 D C -0.871 175.424 176.300 -0.008 0.000 1.158 146 D CA 1.228 55.226 54.000 -0.002 0.000 0.805 146 D CB -0.685 40.110 40.800 -0.007 0.000 1.098 146 D HN 0.289 nan 8.370 nan 0.000 0.426 147 T N -1.871 112.681 114.554 -0.003 0.000 2.864 147 T HA 0.386 4.735 4.350 -0.001 0.000 0.299 147 T C 0.019 174.730 174.700 0.018 0.000 1.166 147 T CA -0.357 61.739 62.100 -0.007 0.000 1.007 147 T CB 1.526 70.378 68.868 -0.027 0.000 1.219 147 T HN -0.120 nan 8.240 nan 0.000 0.506 148 D N 0.440 120.858 120.400 0.030 0.000 2.323 148 D HA 0.217 4.856 4.640 -0.001 0.000 0.218 148 D C 0.217 176.589 176.300 0.120 0.000 0.973 148 D CA 0.866 54.934 54.000 0.114 0.000 0.890 148 D CB 0.614 41.483 40.800 0.115 0.000 1.011 148 D HN 0.255 nan 8.370 nan 0.000 0.499 149 V N 1.454 121.372 119.914 0.007 0.000 2.638 149 V HA 0.349 4.468 4.120 -0.001 0.000 0.306 149 V C -0.395 175.672 176.094 -0.045 0.000 1.052 149 V CA -0.797 61.469 62.300 -0.056 0.000 0.885 149 V CB 2.884 34.507 31.823 -0.335 0.000 0.999 149 V HN -0.252 nan 8.190 nan 0.000 0.424 150 V N 5.944 125.849 119.914 -0.016 0.000 2.487 150 V HA 0.569 4.688 4.120 -0.001 0.000 0.298 150 V C -0.448 175.672 176.094 0.044 0.000 1.028 150 V CA -0.404 61.860 62.300 -0.059 0.000 0.860 150 V CB 1.932 33.687 31.823 -0.113 0.000 0.991 150 V HN 0.707 nan 8.190 nan 0.000 0.427 151 I N 4.952 125.515 120.570 -0.011 0.000 2.410 151 I HA 0.448 4.618 4.170 -0.001 0.000 0.286 151 I C -0.983 175.120 176.117 -0.025 0.000 1.009 151 I CA -0.241 61.132 61.300 0.121 0.000 1.111 151 I CB 1.534 39.633 38.000 0.164 0.000 1.262 151 I HN 0.414 nan 8.210 nan 0.000 0.443 152 F N 4.080 124.092 119.950 0.104 0.000 2.411 152 F HA 0.246 4.773 4.527 -0.001 0.000 0.350 152 F C 0.501 176.304 175.800 0.005 0.000 1.114 152 F CA -0.366 57.663 58.000 0.048 0.000 1.135 152 F CB 0.799 39.819 39.000 0.033 0.000 1.120 152 F HN 0.378 nan 8.300 nan 0.000 0.495 153 D N 3.977 124.470 120.400 0.155 0.000 2.454 153 D HA 0.431 5.070 4.640 -0.001 0.000 0.225 153 D C -1.287 175.028 176.300 0.026 0.000 1.081 153 D CA -0.219 53.822 54.000 0.069 0.000 0.864 153 D CB 0.967 41.814 40.800 0.079 0.000 1.040 153 D HN 0.188 nan 8.370 nan 0.000 0.517 154 V N 4.399 124.235 119.914 -0.130 0.000 2.604 154 V HA 0.327 4.446 4.120 -0.001 0.000 0.305 154 V C 0.512 176.531 176.094 -0.124 0.000 1.043 154 V CA -1.219 60.973 62.300 -0.179 0.000 0.888 154 V CB 1.701 33.158 31.823 -0.610 0.000 0.995 154 V HN 0.571 nan 8.190 nan 0.000 0.429 155 L N 3.468 124.680 121.223 -0.019 0.000 2.525 155 L HA 0.422 4.762 4.340 -0.001 0.000 0.278 155 L C 1.072 177.904 176.870 -0.063 0.000 1.218 155 L CA 1.022 55.778 54.840 -0.140 0.000 0.878 155 L CB 0.760 42.561 42.059 -0.429 0.000 1.127 155 L HN 0.881 nan 8.230 nan 0.000 0.492 156 G N 2.750 111.557 108.800 0.012 0.000 3.651 156 G HA2 0.031 3.990 3.960 -0.001 0.000 0.267 156 G HA3 0.031 3.990 3.960 -0.001 0.000 0.267 156 G C 0.623 175.534 174.900 0.019 0.000 1.009 156 G CA 0.064 45.255 45.100 0.151 0.000 0.866 156 G HN 0.759 nan 8.290 nan 0.000 0.488 157 D N 0.532 120.899 120.400 -0.056 0.000 2.178 157 D HA -0.038 4.601 4.640 -0.001 0.000 0.202 157 D C 1.374 177.656 176.300 -0.030 0.000 0.974 157 D CA 1.279 55.255 54.000 -0.039 0.000 0.841 157 D CB 0.530 41.298 40.800 -0.053 0.000 0.953 157 D HN 0.388 nan 8.370 nan 0.000 0.478 158 V N -1.913 117.958 119.914 -0.072 0.000 2.914 158 V HA 0.628 4.748 4.120 -0.001 0.000 0.314 158 V C -0.442 175.668 176.094 0.026 0.000 1.084 158 V CA -0.906 61.389 62.300 -0.007 0.000 0.963 158 V CB 2.669 34.514 31.823 0.036 0.000 1.025 158 V HN -0.233 nan 8.190 nan 0.000 0.432 159 V N 3.003 122.957 119.914 0.067 0.000 2.398 159 V HA 0.722 4.841 4.120 -0.001 0.000 0.282 159 V C -0.171 175.999 176.094 0.127 0.000 1.014 159 V CA 0.124 62.490 62.300 0.109 0.000 0.838 159 V CB 0.482 32.275 31.823 -0.049 0.000 1.018 159 V HN 1.474 nan 8.190 nan 0.000 0.432 160 C N 1.353 120.788 119.300 0.224 0.000 3.253 160 C HA 0.896 5.355 4.460 -0.001 0.000 0.342 160 C C 0.815 175.918 174.990 0.189 0.000 1.306 160 C CA -0.324 58.796 59.018 0.170 0.000 1.207 160 C CB 0.945 28.765 27.740 0.135 0.000 1.479 160 C HN 1.808 nan 8.230 nan 0.000 0.469 161 G N 1.222 110.086 108.800 0.108 0.000 2.582 161 G HA2 0.174 4.133 3.960 -0.001 0.000 0.288 161 G HA3 0.174 4.133 3.960 -0.001 0.000 0.288 161 G C 1.097 176.000 174.900 0.006 0.000 1.247 161 G CA 1.191 46.322 45.100 0.051 0.000 0.972 161 G HN 2.563 nan 8.290 nan 0.000 0.557 162 G N -1.081 107.646 108.800 -0.123 0.000 2.462 162 G HA2 0.070 4.030 3.960 -0.001 0.000 0.220 162 G HA3 0.070 4.030 3.960 -0.001 0.000 0.220 162 G C 1.598 176.404 174.900 -0.157 0.000 1.121 162 G CA 1.679 46.662 45.100 -0.195 0.000 0.758 162 G HN 0.498 nan 8.290 nan 0.000 0.559 163 F N 1.338 121.349 119.950 0.101 0.000 2.365 163 F HA 0.186 4.712 4.527 -0.001 0.000 0.300 163 F C 2.702 178.628 175.800 0.210 0.000 1.090 163 F CA 0.427 58.518 58.000 0.151 0.000 1.408 163 F CB -0.144 38.959 39.000 0.170 0.000 1.060 163 F HN 0.232 nan 8.300 nan 0.000 0.534 164 A N -0.457 122.526 122.820 0.273 0.000 2.238 164 A HA 0.402 4.721 4.320 -0.001 0.000 0.210 164 A C 2.281 179.942 177.584 0.129 0.000 1.179 164 A CA 0.732 52.894 52.037 0.208 0.000 0.827 164 A CB -0.813 18.279 19.000 0.152 0.000 0.856 164 A HN 0.211 nan 8.150 nan 0.000 0.488 165 A N 1.306 124.163 122.820 0.062 0.000 1.902 165 A HA -0.034 4.286 4.320 -0.001 0.000 0.217 165 A C 0.091 177.596 177.584 -0.131 0.000 1.181 165 A CA 1.791 53.814 52.037 -0.024 0.000 0.623 165 A CB -1.538 17.452 19.000 -0.018 0.000 0.818 165 A HN 0.420 nan 8.150 nan 0.000 0.443 166 P HA -0.137 nan 4.420 nan 0.000 0.219 166 P C 1.240 178.349 177.300 -0.319 0.000 1.146 166 P CA 0.786 63.527 63.100 -0.598 0.000 0.808 166 P CB -0.156 31.140 31.700 -0.674 0.000 0.779 167 L N -0.900 120.256 121.223 -0.111 0.000 2.191 167 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 167 L C 2.596 179.185 176.870 -0.469 0.000 1.103 167 L CA 1.282 56.077 54.840 -0.075 0.000 0.769 167 L CB -0.809 41.333 42.059 0.138 0.000 0.908 167 L HN 0.043 nan 8.230 nan 0.000 0.438 168 Q N -0.848 118.392 119.800 -0.934 0.000 2.291 168 Q HA -0.161 4.179 4.340 -0.001 0.000 0.205 168 Q C 1.677 177.030 176.000 -1.079 0.000 0.970 168 Q CA 1.019 55.846 55.803 -1.626 0.000 0.876 168 Q CB 0.254 28.155 28.738 -1.394 0.000 0.935 168 Q HN 0.587 nan 8.270 nan 0.000 0.455 169 H N -1.675 117.176 119.070 -0.365 0.000 2.885 169 H HA 0.353 4.909 4.556 -0.001 0.000 0.260 169 H C 0.009 175.279 175.328 -0.095 0.000 0.985 169 H CA 0.474 56.415 56.048 -0.179 0.000 1.210 169 H CB 0.442 30.143 29.762 -0.101 0.000 1.466 169 H HN 0.177 nan 8.280 nan 0.000 0.493 170 A N 1.242 124.042 122.820 -0.033 0.000 2.340 170 A HA 0.121 4.441 4.320 -0.001 0.000 0.268 170 A C 0.750 178.313 177.584 -0.035 0.000 1.100 170 A CA -0.354 51.691 52.037 0.014 0.000 0.803 170 A CB 0.770 19.809 19.000 0.066 0.000 1.043 170 A HN 0.138 nan 8.150 nan 0.000 0.488 171 D N -0.051 120.287 120.400 -0.103 0.000 2.162 171 D HA 0.009 4.649 4.640 -0.001 0.000 0.205 171 D C -0.014 176.263 176.300 -0.039 0.000 0.964 171 D CA 1.191 55.124 54.000 -0.111 0.000 0.847 171 D CB 0.308 40.973 40.800 -0.226 0.000 0.988 171 D HN 0.531 nan 8.370 nan 0.000 0.480 172 Q N -0.202 119.586 119.800 -0.019 0.000 2.347 172 Q HA 0.633 4.973 4.340 -0.001 0.000 0.271 172 Q C -1.123 175.035 176.000 0.264 0.000 1.064 172 Q CA -0.626 55.270 55.803 0.155 0.000 0.800 172 Q CB 2.834 31.745 28.738 0.288 0.000 1.304 172 Q HN -0.028 nan 8.270 nan 0.000 0.438 173 A N 1.745 124.721 122.820 0.260 0.000 2.317 173 A HA 0.752 5.071 4.320 -0.001 0.000 0.327 173 A C -0.613 177.158 177.584 0.313 0.000 1.178 173 A CA -0.510 51.713 52.037 0.310 0.000 0.817 173 A CB 1.006 20.159 19.000 0.254 0.000 1.189 173 A HN 0.384 nan 8.150 nan 0.000 0.489 174 V N 3.020 123.134 119.914 0.333 0.000 2.540 174 V HA 0.439 4.559 4.120 -0.001 0.000 0.302 174 V C -0.423 175.843 176.094 0.286 0.000 1.035 174 V CA -0.522 61.941 62.300 0.271 0.000 0.873 174 V CB 1.752 33.708 31.823 0.222 0.000 0.992 174 V HN 0.669 nan 8.190 nan 0.000 0.428 175 V N 5.259 125.340 119.914 0.278 0.000 2.435 175 V HA 0.476 4.596 4.120 -0.001 0.000 0.290 175 V C -0.053 176.152 176.094 0.184 0.000 1.030 175 V CA -0.670 61.779 62.300 0.250 0.000 0.881 175 V CB 1.797 33.774 31.823 0.258 0.000 0.983 175 V HN 0.598 nan 8.190 nan 0.000 0.445 176 V N 3.949 123.950 119.914 0.145 0.000 2.481 176 V HA 0.666 4.786 4.120 -0.001 0.000 0.286 176 V C 0.287 176.421 176.094 0.067 0.000 1.042 176 V CA 0.060 62.423 62.300 0.105 0.000 0.928 176 V CB 1.578 33.461 31.823 0.099 0.000 0.986 176 V HN 1.007 nan 8.190 nan 0.000 0.462 177 T N 2.918 117.501 114.554 0.049 0.000 2.868 177 T HA 0.779 5.128 4.350 -0.001 0.000 0.306 177 T C -0.371 174.332 174.700 0.005 0.000 1.224 177 T CA 0.367 62.468 62.100 0.002 0.000 1.012 177 T CB 1.845 70.696 68.868 -0.028 0.000 1.221 177 T HN 0.994 nan 8.240 nan 0.000 0.499 178 A N 2.063 124.870 122.820 -0.021 0.000 2.889 178 A HA 0.647 4.966 4.320 -0.001 0.000 0.235 178 A C 0.709 178.265 177.584 -0.046 0.000 1.307 178 A CA -0.509 51.519 52.037 -0.015 0.000 0.917 178 A CB 0.323 19.318 19.000 -0.008 0.000 1.546 178 A HN 0.902 nan 8.150 nan 0.000 0.472 179 N N 0.357 119.032 118.700 -0.040 0.000 2.353 179 N HA 0.029 4.769 4.740 -0.001 0.000 0.185 179 N C -0.489 174.982 175.510 -0.064 0.000 1.098 179 N CA 0.244 53.263 53.050 -0.051 0.000 0.872 179 N CB 0.158 38.624 38.487 -0.036 0.000 0.970 179 N HN 0.741 nan 8.380 nan 0.000 0.467 180 D N 0.021 120.381 120.400 -0.066 0.000 2.357 180 D HA -0.102 4.538 4.640 -0.001 0.000 0.242 180 D C 0.819 177.056 176.300 -0.105 0.000 1.153 180 D CA -0.402 53.557 54.000 -0.069 0.000 0.918 180 D CB 0.971 41.742 40.800 -0.048 0.000 1.181 180 D HN -0.022 nan 8.370 nan 0.000 0.435 181 F N 0.887 120.679 119.950 -0.263 0.000 2.095 181 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 181 F C 1.929 177.604 175.800 -0.208 0.000 1.104 181 F CA 2.028 59.839 58.000 -0.316 0.000 1.232 181 F CB -0.148 38.478 39.000 -0.623 0.000 0.987 181 F HN 0.419 nan 8.300 nan 0.000 0.475 182 D N -0.655 119.710 120.400 -0.058 0.000 2.178 182 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 182 D C 2.352 178.573 176.300 -0.130 0.000 0.974 182 D CA 1.478 55.441 54.000 -0.061 0.000 0.841 182 D CB -0.104 40.716 40.800 0.033 0.000 0.953 182 D HN 0.388 nan 8.370 nan 0.000 0.478 183 S N -0.623 114.992 115.700 -0.143 0.000 2.395 183 S HA -0.062 4.408 4.470 -0.001 0.000 0.225 183 S C 2.163 176.614 174.600 -0.249 0.000 1.027 183 S CA 0.392 58.508 58.200 -0.141 0.000 0.965 183 S CB -0.503 62.641 63.200 -0.094 0.000 0.812 183 S HN 0.307 nan 8.310 nan 0.000 0.482 184 I N 0.034 120.384 120.570 -0.367 0.000 2.286 184 I HA -0.082 4.087 4.170 -0.001 0.000 0.245 184 I C 2.512 178.227 176.117 -0.669 0.000 1.104 184 I CA 1.425 62.376 61.300 -0.582 0.000 1.397 184 I CB -0.438 37.209 38.000 -0.588 0.000 1.072 184 I HN 0.249 nan 8.210 nan 0.000 0.417 185 Y N 1.770 121.609 120.300 -0.768 0.000 2.128 185 Y HA -0.314 4.236 4.550 -0.001 0.000 0.284 185 Y C 2.584 178.243 175.900 -0.402 0.000 1.154 185 Y CA 1.662 59.358 58.100 -0.673 0.000 1.149 185 Y CB -0.258 37.708 38.460 -0.824 0.000 0.976 185 Y HN 0.125 nan 8.280 nan 0.000 0.505 186 A N 0.286 123.022 122.820 -0.140 0.000 1.902 186 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 186 A C 2.407 179.868 177.584 -0.205 0.000 1.181 186 A CA 1.932 53.899 52.037 -0.116 0.000 0.623 186 A CB -0.962 18.007 19.000 -0.051 0.000 0.818 186 A HN 0.689 nan 8.150 nan 0.000 0.443 187 M N -0.163 119.269 119.600 -0.281 0.000 2.108 187 M HA -0.220 4.259 4.480 -0.001 0.000 0.261 187 M C 1.936 178.025 176.300 -0.353 0.000 1.066 187 M CA 2.499 57.623 55.300 -0.293 0.000 1.107 187 M CB -0.359 32.023 32.600 -0.363 0.000 1.356 187 M HN 0.496 nan 8.290 nan 0.000 0.406 188 N N 0.118 118.535 118.700 -0.472 0.000 2.104 188 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 188 N C 1.693 177.041 175.510 -0.270 0.000 1.024 188 N CA 1.803 54.669 53.050 -0.306 0.000 0.853 188 N CB -0.094 38.195 38.487 -0.330 0.000 1.008 188 N HN 0.371 nan 8.380 nan 0.000 0.424 189 R N -0.237 120.073 120.500 -0.316 0.000 2.092 189 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 189 R C 2.144 178.341 176.300 -0.171 0.000 1.119 189 R CA 1.202 57.166 56.100 -0.228 0.000 0.970 189 R CB -0.311 29.869 30.300 -0.201 0.000 0.864 189 R HN 0.375 nan 8.270 nan 0.000 0.440 190 I N 0.539 121.004 120.570 -0.175 0.000 2.315 190 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 190 I C 2.204 178.218 176.117 -0.173 0.000 1.117 190 I CA 1.199 62.394 61.300 -0.175 0.000 1.404 190 I CB -0.197 37.722 38.000 -0.136 0.000 1.071 190 I HN 0.111 nan 8.210 nan 0.000 0.419 191 I N 0.874 121.330 120.570 -0.189 0.000 2.163 191 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 191 I C 2.821 178.860 176.117 -0.130 0.000 1.085 191 I CA 1.570 62.756 61.300 -0.190 0.000 1.347 191 I CB -0.496 37.311 38.000 -0.323 0.000 1.044 191 I HN 0.209 nan 8.210 nan 0.000 0.408 192 A N 0.636 123.379 122.820 -0.128 0.000 1.908 192 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 192 A C 2.536 180.069 177.584 -0.085 0.000 1.181 192 A CA 2.039 54.021 52.037 -0.092 0.000 0.627 192 A CB -0.925 18.021 19.000 -0.089 0.000 0.818 192 A HN 0.460 nan 8.150 nan 0.000 0.445 193 A N -0.653 122.104 122.820 -0.105 0.000 1.902 193 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 193 A C 2.240 179.766 177.584 -0.097 0.000 1.181 193 A CA 1.858 53.834 52.037 -0.102 0.000 0.623 193 A CB -0.920 18.000 19.000 -0.133 0.000 0.818 193 A HN 0.415 nan 8.150 nan 0.000 0.443 194 V N -0.024 119.827 119.914 -0.106 0.000 2.358 194 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 194 V C 2.580 178.658 176.094 -0.026 0.000 1.047 194 V CA 2.133 64.398 62.300 -0.058 0.000 1.035 194 V CB -0.919 30.883 31.823 -0.035 0.000 0.658 194 V HN 0.626 nan 8.190 nan 0.000 0.452 195 Q N -0.158 119.623 119.800 -0.032 0.000 2.224 195 Q HA -0.096 4.244 4.340 -0.001 0.000 0.203 195 Q C 2.346 178.321 176.000 -0.041 0.000 0.970 195 Q CA 1.386 57.176 55.803 -0.021 0.000 0.865 195 Q CB -0.356 28.374 28.738 -0.014 0.000 0.922 195 Q HN 0.671 nan 8.270 nan 0.000 0.445 196 A N 1.192 123.977 122.820 -0.057 0.000 2.125 196 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 196 A C 1.641 179.155 177.584 -0.117 0.000 1.156 196 A CA 1.077 53.070 52.037 -0.074 0.000 0.671 196 A CB -0.012 18.947 19.000 -0.070 0.000 0.794 196 A HN 0.040 nan 8.150 nan 0.000 0.459 197 K N 0.457 120.779 120.400 -0.131 0.000 2.404 197 K HA 0.043 4.362 4.320 -0.001 0.000 0.194 197 K C 1.784 178.273 176.600 -0.185 0.000 1.023 197 K CA 0.906 57.041 56.287 -0.255 0.000 1.094 197 K CB -0.260 32.110 32.500 -0.217 0.000 0.841 197 K HN 0.648 nan 8.250 nan 0.000 0.523 198 S N 0.794 116.441 115.700 -0.088 0.000 2.423 198 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 198 S C 1.631 176.205 174.600 -0.042 0.000 1.014 198 S CA 0.859 59.037 58.200 -0.037 0.000 0.965 198 S CB -0.040 63.151 63.200 -0.016 0.000 0.785 198 S HN 0.249 nan 8.310 nan 0.000 0.495 199 K N 0.766 121.122 120.400 -0.074 0.000 2.426 199 K HA 0.259 4.579 4.320 -0.001 0.000 0.193 199 K C 1.417 177.971 176.600 -0.076 0.000 1.028 199 K CA 0.298 56.548 56.287 -0.061 0.000 1.047 199 K CB 0.018 32.482 32.500 -0.059 0.000 0.821 199 K HN 0.457 nan 8.250 nan 0.000 0.513 200 N N -0.613 117.999 118.700 -0.146 0.000 2.460 200 N HA 0.041 4.781 4.740 -0.001 0.000 0.193 200 N C -0.472 175.046 175.510 0.014 0.000 1.080 200 N CA 0.466 53.412 53.050 -0.172 0.000 0.869 200 N CB 0.684 38.914 38.487 -0.429 0.000 1.201 200 N HN -0.030 nan 8.380 nan 0.000 0.457 201 Y N 1.232 121.507 120.300 -0.042 0.000 2.562 201 Y HA 0.258 4.807 4.550 -0.001 0.000 0.343 201 Y C 1.223 177.101 175.900 -0.037 0.000 1.025 201 Y CA -1.559 56.509 58.100 -0.053 0.000 1.082 201 Y CB 1.058 39.479 38.460 -0.066 0.000 1.264 201 Y HN -0.110 nan 8.280 nan 0.000 0.478 202 K N -0.154 120.324 120.400 0.129 0.000 2.366 202 K HA 0.123 4.442 4.320 -0.001 0.000 0.198 202 K C 0.424 177.059 176.600 0.058 0.000 1.044 202 K CA 0.328 56.652 56.287 0.061 0.000 0.973 202 K CB 0.060 32.572 32.500 0.020 0.000 0.767 202 K HN 0.286 nan 8.250 nan 0.000 0.475 203 V N 2.775 122.737 119.914 0.079 0.000 2.720 203 V HA -0.015 4.105 4.120 -0.001 0.000 0.307 203 V C -0.347 175.796 176.094 0.082 0.000 1.071 203 V CA 0.341 62.684 62.300 0.073 0.000 1.199 203 V CB 0.195 32.073 31.823 0.092 0.000 0.900 203 V HN 0.398 nan 8.190 nan 0.000 0.494 204 R N 4.802 125.350 120.500 0.081 0.000 2.867 204 R HA 0.533 4.872 4.340 -0.001 0.000 0.268 204 R C -1.082 175.294 176.300 0.128 0.000 1.014 204 R CA -0.989 55.166 56.100 0.092 0.000 0.946 204 R CB 1.616 31.960 30.300 0.074 0.000 1.208 204 R HN 0.701 nan 8.270 nan 0.000 0.477 205 L N 1.435 122.751 121.223 0.155 0.000 2.367 205 L HA 0.189 4.529 4.340 -0.001 0.000 0.275 205 L C 1.430 178.398 176.870 0.164 0.000 1.129 205 L CA 0.051 55.023 54.840 0.220 0.000 0.839 205 L CB 1.136 43.410 42.059 0.358 0.000 1.133 205 L HN 0.804 nan 8.230 nan 0.000 0.453 206 A N 2.885 125.793 122.820 0.147 0.000 1.903 206 A HA 0.538 4.857 4.320 -0.001 0.000 0.213 206 A C 1.021 178.545 177.584 -0.101 0.000 1.185 206 A CA 1.028 53.107 52.037 0.070 0.000 0.628 206 A CB -0.126 18.958 19.000 0.140 0.000 0.830 206 A HN 0.908 nan 8.150 nan 0.000 0.446 207 G N -2.389 106.292 108.800 -0.199 0.000 2.332 207 G HA2 0.336 4.296 3.960 -0.001 0.000 0.265 207 G HA3 0.336 4.296 3.960 -0.001 0.000 0.265 207 G C -0.550 174.167 174.900 -0.305 0.000 1.329 207 G CA -0.153 44.523 45.100 -0.707 0.000 0.949 207 G HN 1.472 nan 8.290 nan 0.000 0.476 208 C N -0.986 118.166 119.300 -0.248 0.000 2.667 208 C HA 0.900 5.360 4.460 -0.001 0.000 0.323 208 C C 0.037 175.046 174.990 0.032 0.000 1.214 208 C CA -1.032 58.023 59.018 0.061 0.000 1.721 208 C CB 1.106 28.990 27.740 0.240 0.000 2.275 208 C HN 0.978 nan 8.230 nan 0.000 0.491 209 V N 2.602 122.560 119.914 0.073 0.000 2.347 209 V HA 0.619 4.739 4.120 -0.001 0.000 0.280 209 V C 0.817 176.954 176.094 0.072 0.000 1.021 209 V CA 0.010 62.346 62.300 0.061 0.000 0.847 209 V CB 0.944 32.809 31.823 0.070 0.000 0.990 209 V HN 1.263 nan 8.190 nan 0.000 0.444 210 A N 5.182 128.045 122.820 0.072 0.000 2.354 210 A HA 0.481 4.801 4.320 -0.001 0.000 0.281 210 A C 0.163 177.840 177.584 0.155 0.000 1.174 210 A CA -0.189 51.895 52.037 0.080 0.000 0.828 210 A CB -0.020 18.982 19.000 0.004 0.000 1.099 210 A HN 0.841 nan 8.150 nan 0.000 0.516 211 N N 1.859 120.626 118.700 0.112 0.000 2.249 211 N HA 0.390 5.129 4.740 -0.001 0.000 0.296 211 N C -0.083 175.475 175.510 0.080 0.000 1.051 211 N CA -0.640 52.466 53.050 0.094 0.000 0.815 211 N CB 1.205 39.738 38.487 0.076 0.000 1.487 211 N HN 0.760 nan 8.380 nan 0.000 0.475 212 R N 1.233 121.770 120.500 0.061 0.000 3.423 212 R HA -0.166 4.173 4.340 -0.001 0.000 0.271 212 R C -1.372 174.963 176.300 0.059 0.000 1.093 212 R CA 0.991 57.117 56.100 0.043 0.000 0.730 212 R CB -1.917 28.403 30.300 0.034 0.000 1.190 212 R HN 0.674 nan 8.270 nan 0.000 0.437 213 S N -3.458 112.309 115.700 0.112 0.000 2.569 213 S HA 0.738 5.207 4.470 -0.001 0.000 0.280 213 S C 0.836 175.562 174.600 0.210 0.000 1.111 213 S CA -0.398 57.875 58.200 0.122 0.000 0.887 213 S CB 1.980 65.233 63.200 0.089 0.000 1.095 213 S HN 0.391 nan 8.310 nan 0.000 0.476 214 R N 0.953 121.528 120.500 0.125 0.000 2.066 214 R HA 0.651 4.991 4.340 -0.001 0.000 0.232 214 R C 1.244 177.659 176.300 0.191 0.000 1.131 214 R CA 1.660 57.837 56.100 0.127 0.000 0.955 214 R CB -1.552 28.785 30.300 0.060 0.000 0.851 214 R HN 1.553 nan 8.270 nan 0.000 0.432 215 A N -1.846 121.016 122.820 0.069 0.000 2.539 215 A HA 0.611 4.930 4.320 -0.001 0.000 0.272 215 A C 0.539 177.992 177.584 -0.219 0.000 1.286 215 A CA 0.453 52.455 52.037 -0.057 0.000 0.792 215 A CB 0.980 19.966 19.000 -0.024 0.000 1.355 215 A HN 0.722 nan 8.150 nan 0.000 0.472 216 T N -2.548 111.874 114.554 -0.220 0.000 3.475 216 T HA 0.152 4.501 4.350 -0.001 0.000 0.310 216 T C 0.386 175.029 174.700 -0.096 0.000 0.963 216 T CA 0.640 62.611 62.100 -0.214 0.000 0.985 216 T CB -0.235 68.442 68.868 -0.319 0.000 1.198 216 T HN 0.672 nan 8.240 nan 0.000 0.508 217 D N 2.064 122.429 120.400 -0.059 0.000 2.117 217 D HA -0.205 4.435 4.640 -0.001 0.000 0.197 217 D C 1.283 177.583 176.300 0.000 0.000 0.987 217 D CA 1.349 55.336 54.000 -0.023 0.000 0.829 217 D CB -0.023 40.770 40.800 -0.011 0.000 0.961 217 D HN 0.441 nan 8.370 nan 0.000 0.460 218 E N 0.555 120.754 120.200 -0.001 0.000 2.072 218 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 218 E C 2.449 179.079 176.600 0.049 0.000 0.982 218 E CA 0.452 56.864 56.400 0.021 0.000 0.803 218 E CB -0.248 29.451 29.700 -0.001 0.000 0.755 218 E HN 0.138 nan 8.360 nan 0.000 0.453 219 V N 1.844 121.772 119.914 0.024 0.000 2.287 219 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 219 V C 1.497 177.670 176.094 0.131 0.000 1.053 219 V CA 2.092 64.435 62.300 0.072 0.000 1.027 219 V CB -0.463 31.372 31.823 0.018 0.000 0.646 219 V HN 0.253 nan 8.190 nan 0.000 0.447 220 D N -0.439 119.995 120.400 0.057 0.000 2.144 220 D HA -0.118 4.522 4.640 -0.001 0.000 0.200 220 D C 2.399 178.732 176.300 0.054 0.000 0.978 220 D CA 0.987 55.015 54.000 0.046 0.000 0.833 220 D CB -0.241 40.561 40.800 0.005 0.000 0.961 220 D HN 0.388 nan 8.370 nan 0.000 0.470 221 R N -0.270 120.268 120.500 0.063 0.000 2.073 221 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 221 R C 2.297 178.639 176.300 0.069 0.000 1.134 221 R CA 0.861 56.996 56.100 0.059 0.000 0.952 221 R CB -0.501 29.839 30.300 0.066 0.000 0.850 221 R HN 0.189 nan 8.270 nan 0.000 0.433 222 F N 0.939 120.880 119.950 -0.016 0.000 2.102 222 F HA -0.271 4.255 4.527 -0.001 0.000 0.298 222 F C 2.234 178.024 175.800 -0.017 0.000 1.105 222 F CA 1.311 59.291 58.000 -0.034 0.000 1.239 222 F CB -0.462 38.503 39.000 -0.058 0.000 0.991 222 F HN -0.013 nan 8.300 nan 0.000 0.474 223 C N 0.898 120.201 119.300 0.005 0.000 2.413 223 C HA -0.181 4.278 4.460 -0.001 0.000 0.276 223 C C 2.784 177.700 174.990 -0.124 0.000 1.248 223 C CA 1.494 60.494 59.018 -0.030 0.000 1.742 223 C CB -1.217 26.596 27.740 0.121 0.000 2.017 223 C HN 0.540 nan 8.230 nan 0.000 0.481 224 K N 0.812 121.163 120.400 -0.081 0.000 2.097 224 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 224 K C 1.936 178.471 176.600 -0.107 0.000 1.049 224 K CA 1.719 57.967 56.287 -0.066 0.000 0.933 224 K CB -0.150 32.333 32.500 -0.027 0.000 0.717 224 K HN 0.362 nan 8.250 nan 0.000 0.442 225 E N -0.062 120.028 120.200 -0.185 0.000 2.208 225 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 225 E C 1.203 177.625 176.600 -0.298 0.000 0.988 225 E CA 1.608 57.899 56.400 -0.181 0.000 0.828 225 E CB 0.145 29.734 29.700 -0.186 0.000 0.763 225 E HN 0.453 nan 8.360 nan 0.000 0.478 226 T N -2.774 111.451 114.554 -0.549 0.000 3.085 226 T HA 0.162 4.512 4.350 -0.001 0.000 0.264 226 T C 0.256 174.685 174.700 -0.451 0.000 1.019 226 T CA -0.062 61.505 62.100 -0.888 0.000 0.910 226 T CB -0.132 68.103 68.868 -1.055 0.000 1.059 226 T HN 0.061 nan 8.240 nan 0.000 0.542 227 N N 0.946 119.544 118.700 -0.169 0.000 2.721 227 N HA -0.148 4.592 4.740 -0.001 0.000 0.249 227 N C -0.586 174.964 175.510 0.066 0.000 1.072 227 N CA 0.478 53.520 53.050 -0.014 0.000 0.710 227 N CB -1.557 36.964 38.487 0.057 0.000 0.993 227 N HN 0.501 nan 8.380 nan 0.000 0.547 228 F N 0.849 120.699 119.950 -0.166 0.000 2.411 228 F HA 0.507 5.034 4.527 -0.001 0.000 0.324 228 F C 0.899 176.681 175.800 -0.030 0.000 1.086 228 F CA -1.059 56.891 58.000 -0.084 0.000 1.028 228 F CB 0.935 39.887 39.000 -0.079 0.000 1.284 228 F HN -0.019 nan 8.300 nan 0.000 0.501 229 R N 2.674 122.875 120.500 -0.498 0.000 2.561 229 R HA 0.410 4.750 4.340 -0.001 0.000 0.297 229 R C -1.188 174.905 176.300 -0.344 0.000 0.969 229 R CA -0.890 55.010 56.100 -0.332 0.000 0.879 229 R CB 1.211 31.341 30.300 -0.283 0.000 1.178 229 R HN 0.779 nan 8.270 nan 0.000 0.445 230 R N 5.292 125.707 120.500 -0.143 0.000 2.202 230 R HA 0.185 4.525 4.340 -0.001 0.000 0.334 230 R C 0.157 176.413 176.300 -0.074 0.000 1.036 230 R CA -0.213 55.836 56.100 -0.085 0.000 0.878 230 R CB 0.618 30.901 30.300 -0.030 0.000 1.067 230 R HN 0.771 nan 8.270 nan 0.000 0.457 231 L N 3.135 124.315 121.223 -0.072 0.000 2.209 231 L HA 0.268 4.607 4.340 -0.001 0.000 0.207 231 L C 0.656 177.511 176.870 -0.025 0.000 1.094 231 L CA 0.707 55.518 54.840 -0.047 0.000 0.790 231 L CB 0.064 42.100 42.059 -0.038 0.000 0.932 231 L HN 0.745 nan 8.230 nan 0.000 0.447 232 A N -1.851 120.962 122.820 -0.012 0.000 2.608 232 A HA 0.474 4.794 4.320 -0.001 0.000 0.292 232 A C -1.663 175.954 177.584 0.055 0.000 1.066 232 A CA -0.494 51.538 52.037 -0.008 0.000 0.676 232 A CB 0.901 19.867 19.000 -0.056 0.000 1.277 232 A HN 0.175 nan 8.150 nan 0.000 0.413 233 H N 1.272 120.291 119.070 -0.085 0.000 2.823 233 H HA 0.639 5.195 4.556 -0.001 0.000 0.332 233 H C -1.649 173.611 175.328 -0.112 0.000 0.980 233 H CA -0.796 55.207 56.048 -0.075 0.000 1.286 233 H CB 1.213 30.943 29.762 -0.052 0.000 1.541 233 H HN 0.635 nan 8.280 nan 0.000 0.521 234 M N 7.976 127.471 119.600 -0.174 0.000 2.114 234 M HA 0.367 4.847 4.480 -0.001 0.000 0.332 234 M C -2.705 173.405 176.300 -0.317 0.000 1.014 234 M CA -2.449 52.668 55.300 -0.306 0.000 0.956 234 M CB 1.290 33.766 32.600 -0.208 0.000 1.551 234 M HN 0.402 nan 8.290 nan 0.000 0.427 235 P HA 0.078 nan 4.420 nan 0.000 0.274 235 P C -1.004 176.241 177.300 -0.091 0.000 1.260 235 P CA -0.248 62.703 63.100 -0.248 0.000 0.793 235 P CB 0.414 31.973 31.700 -0.235 0.000 1.048 236 D N 0.799 121.179 120.400 -0.034 0.000 2.359 236 D HA 0.135 4.774 4.640 -0.001 0.000 0.250 236 D C -0.852 175.432 176.300 -0.027 0.000 1.264 236 D CA 0.352 54.343 54.000 -0.014 0.000 0.911 236 D CB -0.601 40.200 40.800 0.002 0.000 1.056 236 D HN 0.169 nan 8.370 nan 0.000 0.499 237 L N 3.703 124.910 121.223 -0.027 0.000 2.322 237 L HA 0.249 4.588 4.340 -0.001 0.000 0.281 237 L C 1.244 178.101 176.870 -0.021 0.000 1.014 237 L CA -0.958 53.863 54.840 -0.033 0.000 0.815 237 L CB 1.879 43.913 42.059 -0.043 0.000 1.247 237 L HN 0.163 nan 8.230 nan 0.000 0.421 238 D N 2.122 122.508 120.400 -0.024 0.000 2.144 238 D HA -0.159 4.481 4.640 -0.001 0.000 0.199 238 D C 1.976 178.261 176.300 -0.024 0.000 0.984 238 D CA 1.532 55.520 54.000 -0.020 0.000 0.834 238 D CB 0.195 40.983 40.800 -0.021 0.000 0.955 238 D HN 0.704 nan 8.370 nan 0.000 0.465 239 A N 0.711 123.512 122.820 -0.032 0.000 1.917 239 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 239 A C 2.357 179.921 177.584 -0.034 0.000 1.182 239 A CA 1.123 53.136 52.037 -0.041 0.000 0.633 239 A CB -0.699 18.267 19.000 -0.056 0.000 0.819 239 A HN 0.234 nan 8.150 nan 0.000 0.448 240 I N -1.623 118.937 120.570 -0.017 0.000 2.233 240 I HA -0.183 3.987 4.170 -0.001 0.000 0.243 240 I C 2.713 178.830 176.117 0.001 0.000 1.093 240 I CA 1.380 62.681 61.300 0.001 0.000 1.380 240 I CB -0.368 37.652 38.000 0.034 0.000 1.067 240 I HN 0.340 nan 8.210 nan 0.000 0.413 241 R N 1.191 121.691 120.500 -0.000 0.000 2.091 241 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 241 R C 2.474 178.774 176.300 0.001 0.000 1.136 241 R CA 1.517 57.618 56.100 0.002 0.000 0.959 241 R CB -0.074 30.225 30.300 -0.002 0.000 0.856 241 R HN 0.288 nan 8.270 nan 0.000 0.437 242 R N -0.074 120.422 120.500 -0.008 0.000 2.092 242 R HA -0.089 4.250 4.340 -0.001 0.000 0.231 242 R C 2.513 178.808 176.300 -0.008 0.000 1.119 242 R CA 1.556 57.651 56.100 -0.009 0.000 0.970 242 R CB -0.250 30.039 30.300 -0.018 0.000 0.864 242 R HN 0.350 nan 8.270 nan 0.000 0.440 243 S N 1.079 116.768 115.700 -0.019 0.000 2.365 243 S HA -0.242 4.228 4.470 -0.001 0.000 0.225 243 S C 2.060 176.664 174.600 0.006 0.000 1.039 243 S CA 1.406 59.589 58.200 -0.029 0.000 1.033 243 S CB -0.268 62.900 63.200 -0.053 0.000 0.887 243 S HN 0.153 nan 8.310 nan 0.000 0.447 244 R N 1.568 122.089 120.500 0.035 0.000 2.096 244 R HA 0.177 4.517 4.340 -0.001 0.000 0.235 244 R C 2.174 178.552 176.300 0.130 0.000 1.127 244 R CA 1.488 57.648 56.100 0.100 0.000 0.968 244 R CB -1.171 29.170 30.300 0.069 0.000 0.861 244 R HN 0.601 nan 8.270 nan 0.000 0.440 245 L N -0.018 121.245 121.223 0.066 0.000 2.291 245 L HA -0.027 4.313 4.340 -0.001 0.000 0.214 245 L C 1.742 178.648 176.870 0.060 0.000 1.120 245 L CA 1.159 56.035 54.840 0.060 0.000 0.799 245 L CB -0.200 41.874 42.059 0.025 0.000 0.925 245 L HN 0.112 nan 8.230 nan 0.000 0.446 246 K N 0.397 120.818 120.400 0.035 0.000 2.374 246 K HA 0.091 4.410 4.320 -0.001 0.000 0.196 246 K C -0.041 176.549 176.600 -0.018 0.000 1.023 246 K CA -0.085 56.205 56.287 0.005 0.000 1.103 246 K CB 0.388 32.875 32.500 -0.022 0.000 0.848 246 K HN 0.134 nan 8.250 nan 0.000 0.528 247 K N 0.986 121.398 120.400 0.019 0.000 3.117 247 K HA -0.201 4.119 4.320 -0.001 0.000 0.269 247 K C -0.827 175.655 176.600 -0.196 0.000 1.098 247 K CA 0.895 57.107 56.287 -0.125 0.000 0.785 247 K CB -1.467 30.863 32.500 -0.283 0.000 1.242 247 K HN 0.160 nan 8.250 nan 0.000 0.491 248 K N 0.138 120.470 120.400 -0.112 0.000 2.512 248 K HA 0.323 4.642 4.320 -0.001 0.000 0.263 248 K C 0.123 176.638 176.600 -0.143 0.000 0.966 248 K CA -0.670 55.527 56.287 -0.150 0.000 0.851 248 K CB 1.870 34.281 32.500 -0.149 0.000 1.395 248 K HN 0.191 nan 8.250 nan 0.000 0.440 249 T N -1.516 112.908 114.554 -0.217 0.000 2.849 249 T HA 0.229 4.579 4.350 -0.001 0.000 0.284 249 T C 1.513 176.085 174.700 -0.213 0.000 1.004 249 T CA -0.654 61.330 62.100 -0.192 0.000 1.021 249 T CB 0.427 69.175 68.868 -0.199 0.000 1.013 249 T HN 0.496 nan 8.240 nan 0.000 0.527 250 L N -0.260 120.846 121.223 -0.195 0.000 2.129 250 L HA -0.081 4.259 4.340 -0.001 0.000 0.212 250 L C 2.251 178.880 176.870 -0.402 0.000 1.087 250 L CA 1.605 56.268 54.840 -0.295 0.000 0.757 250 L CB -0.579 41.255 42.059 -0.375 0.000 0.896 250 L HN 0.661 nan 8.230 nan 0.000 0.434 251 F N -0.813 118.965 119.950 -0.286 0.000 2.416 251 F HA -0.105 4.421 4.527 -0.001 0.000 0.296 251 F C 2.544 178.088 175.800 -0.426 0.000 1.099 251 F CA 0.897 58.734 58.000 -0.272 0.000 1.427 251 F CB -0.123 38.772 39.000 -0.174 0.000 1.079 251 F HN 0.065 nan 8.300 nan 0.000 0.536 252 E N 0.116 119.950 120.200 -0.611 0.000 2.371 252 E HA -0.003 4.346 4.350 -0.001 0.000 0.194 252 E C 0.920 177.399 176.600 -0.201 0.000 1.012 252 E CA -0.044 56.038 56.400 -0.530 0.000 0.860 252 E CB 0.183 29.460 29.700 -0.704 0.000 0.811 252 E HN 0.222 nan 8.360 nan 0.000 0.502 253 M N 1.922 121.407 119.600 -0.192 0.000 2.245 253 M HA -0.017 4.462 4.480 -0.001 0.000 0.312 253 M C 0.016 176.269 176.300 -0.079 0.000 1.070 253 M CA 0.102 55.329 55.300 -0.122 0.000 1.162 253 M CB 0.182 32.705 32.600 -0.129 0.000 1.448 253 M HN -0.115 nan 8.290 nan 0.000 0.446 254 D N 2.262 122.627 120.400 -0.057 0.000 2.455 254 D HA 0.008 4.648 4.640 -0.001 0.000 0.241 254 D C 0.043 176.315 176.300 -0.047 0.000 1.138 254 D CA 0.364 54.341 54.000 -0.038 0.000 0.877 254 D CB 0.428 41.209 40.800 -0.031 0.000 1.187 254 D HN 0.311 nan 8.370 nan 0.000 0.451 255 E N 2.033 122.212 120.200 -0.035 0.000 2.417 255 E HA 0.076 4.426 4.350 -0.001 0.000 0.261 255 E C -0.139 176.437 176.600 -0.040 0.000 1.000 255 E CA 0.360 56.736 56.400 -0.040 0.000 0.919 255 E CB 0.641 30.327 29.700 -0.024 0.000 0.955 255 E HN 0.485 nan 8.360 nan 0.000 0.455 256 D N 0.963 121.334 120.400 -0.049 0.000 2.664 256 D HA 0.080 4.719 4.640 -0.001 0.000 0.292 256 D C 0.610 176.881 176.300 -0.048 0.000 1.214 256 D CA -0.565 53.409 54.000 -0.042 0.000 0.932 256 D CB 0.377 41.153 40.800 -0.039 0.000 1.420 256 D HN -0.043 nan 8.370 nan 0.000 0.471 257 Q N -0.161 119.615 119.800 -0.041 0.000 2.046 257 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 257 Q C 0.892 176.861 176.000 -0.052 0.000 0.975 257 Q CA 1.573 57.351 55.803 -0.042 0.000 0.836 257 Q CB -0.362 28.356 28.738 -0.033 0.000 0.896 257 Q HN 0.559 nan 8.270 nan 0.000 0.428 258 D N 0.142 120.511 120.400 -0.052 0.000 2.149 258 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 258 D C 2.059 178.314 176.300 -0.076 0.000 0.990 258 D CA 0.674 54.639 54.000 -0.058 0.000 0.839 258 D CB -0.119 40.651 40.800 -0.051 0.000 0.948 258 D HN 0.022 nan 8.370 nan 0.000 0.460 259 V N 0.930 120.791 119.914 -0.088 0.000 2.343 259 V HA -0.227 3.892 4.120 -0.001 0.000 0.247 259 V C 2.610 178.616 176.094 -0.147 0.000 1.051 259 V CA 1.150 63.374 62.300 -0.127 0.000 1.036 259 V CB -0.475 31.267 31.823 -0.135 0.000 0.654 259 V HN 0.217 nan 8.190 nan 0.000 0.451 260 L N 0.017 121.174 121.223 -0.110 0.000 2.042 260 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 260 L C 2.726 179.542 176.870 -0.091 0.000 1.076 260 L CA 1.655 56.436 54.840 -0.099 0.000 0.749 260 L CB -0.809 41.212 42.059 -0.062 0.000 0.893 260 L HN 0.369 nan 8.230 nan 0.000 0.432 261 A N -0.058 122.713 122.820 -0.082 0.000 1.873 261 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 261 A C 2.538 180.064 177.584 -0.096 0.000 1.186 261 A CA 1.697 53.687 52.037 -0.078 0.000 0.616 261 A CB -0.735 18.220 19.000 -0.074 0.000 0.823 261 A HN 0.393 nan 8.150 nan 0.000 0.442 262 A N -0.259 122.498 122.820 -0.105 0.000 1.902 262 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 262 A C 2.239 179.793 177.584 -0.049 0.000 1.181 262 A CA 1.539 53.518 52.037 -0.096 0.000 0.623 262 A CB -0.506 18.463 19.000 -0.052 0.000 0.818 262 A HN 0.538 nan 8.150 nan 0.000 0.443 263 R N -0.579 119.826 120.500 -0.158 0.000 2.096 263 R HA -0.173 4.167 4.340 -0.001 0.000 0.240 263 R C 2.494 178.820 176.300 0.044 0.000 1.139 263 R CA 1.394 57.327 56.100 -0.278 0.000 0.952 263 R CB -0.553 29.445 30.300 -0.502 0.000 0.854 263 R HN 0.527 nan 8.270 nan 0.000 0.436 264 A N 0.968 123.784 122.820 -0.008 0.000 1.940 264 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 264 A C 2.036 179.622 177.584 0.004 0.000 1.176 264 A CA 1.855 53.902 52.037 0.017 0.000 0.631 264 A CB -0.381 18.608 19.000 -0.017 0.000 0.814 264 A HN 0.322 nan 8.150 nan 0.000 0.446 265 E N -1.205 118.957 120.200 -0.064 0.000 2.107 265 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 265 E C 1.601 178.118 176.600 -0.138 0.000 0.982 265 E CA 1.265 57.581 56.400 -0.141 0.000 0.809 265 E CB -0.460 29.090 29.700 -0.251 0.000 0.756 265 E HN 0.668 nan 8.360 nan 0.000 0.459 266 Y N 0.113 120.426 120.300 0.021 0.000 2.242 266 Y HA -0.114 4.436 4.550 -0.001 0.000 0.291 266 Y C 2.134 178.025 175.900 -0.015 0.000 1.137 266 Y CA 0.944 59.069 58.100 0.042 0.000 1.181 266 Y CB -0.180 38.395 38.460 0.191 0.000 0.989 266 Y HN 0.132 nan 8.280 nan 0.000 0.527 267 I N -0.093 120.600 120.570 0.205 0.000 2.179 267 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 267 I C 2.551 178.654 176.117 -0.024 0.000 1.088 267 I CA 1.469 62.800 61.300 0.051 0.000 1.357 267 I CB -0.971 37.091 38.000 0.103 0.000 1.051 267 I HN 0.228 nan 8.210 nan 0.000 0.409 268 R N 0.729 121.226 120.500 -0.005 0.000 2.091 268 R HA -0.228 4.112 4.340 -0.001 0.000 0.238 268 R C 2.369 178.650 176.300 -0.032 0.000 1.136 268 R CA 1.608 57.697 56.100 -0.018 0.000 0.959 268 R CB -0.350 29.936 30.300 -0.022 0.000 0.856 268 R HN 0.222 nan 8.270 nan 0.000 0.437 269 L N 0.620 121.812 121.223 -0.052 0.000 2.056 269 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 269 L C 2.261 179.069 176.870 -0.103 0.000 1.078 269 L CA 2.166 56.971 54.840 -0.058 0.000 0.749 269 L CB -0.753 41.274 42.059 -0.053 0.000 0.901 269 L HN 0.224 nan 8.230 nan 0.000 0.433 270 A N -0.701 121.971 122.820 -0.246 0.000 1.902 270 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 270 A C 2.158 179.649 177.584 -0.155 0.000 1.181 270 A CA 1.839 53.521 52.037 -0.592 0.000 0.623 270 A CB -0.684 17.633 19.000 -1.139 0.000 0.818 270 A HN 0.618 nan 8.150 nan 0.000 0.443 271 E N 0.197 120.362 120.200 -0.057 0.000 2.085 271 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 271 E C 2.413 179.123 176.600 0.183 0.000 0.994 271 E CA 1.643 58.103 56.400 0.101 0.000 0.801 271 E CB -0.219 29.512 29.700 0.052 0.000 0.743 271 E HN 0.819 nan 8.360 nan 0.000 0.453 272 S N 0.880 116.645 115.700 0.107 0.000 2.368 272 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 272 S C 2.090 176.789 174.600 0.165 0.000 1.029 272 S CA 0.701 58.968 58.200 0.112 0.000 0.988 272 S CB -0.453 62.782 63.200 0.057 0.000 0.838 272 S HN 0.159 nan 8.310 nan 0.000 0.462 273 L N -0.258 121.082 121.223 0.195 0.000 2.093 273 L HA -0.000 4.339 4.340 -0.001 0.000 0.208 273 L C 2.717 179.866 176.870 0.464 0.000 1.085 273 L CA 1.423 56.436 54.840 0.288 0.000 0.755 273 L CB -0.556 41.568 42.059 0.109 0.000 0.904 273 L HN 0.531 nan 8.230 nan 0.000 0.435 274 W N 1.610 123.129 121.300 0.365 0.000 2.355 274 W HA -0.231 4.428 4.660 -0.001 0.000 0.309 274 W C 2.634 179.274 176.519 0.203 0.000 1.206 274 W CA 1.576 59.123 57.345 0.337 0.000 1.284 274 W CB -0.195 29.480 29.460 0.358 0.000 1.145 274 W HN 0.109 nan 8.180 nan 0.000 0.502 275 R N 0.507 121.162 120.500 0.259 0.000 2.096 275 R HA 0.014 4.353 4.340 -0.001 0.000 0.235 275 R C 0.845 177.156 176.300 0.018 0.000 1.127 275 R CA 1.705 57.873 56.100 0.112 0.000 0.968 275 R CB -0.693 29.704 30.300 0.162 0.000 0.861 275 R HN 0.200 nan 8.270 nan 0.000 0.440 276 G N -0.641 108.199 108.800 0.066 0.000 2.719 276 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.686 276 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.686 276 G C -0.977 173.958 174.900 0.059 0.000 1.201 276 G CA -0.589 44.543 45.100 0.053 0.000 0.768 276 G HN 0.153 nan 8.290 nan 0.000 0.629 277 L N 1.470 122.729 121.223 0.060 0.000 2.332 277 L HA 0.537 4.876 4.340 -0.001 0.000 0.269 277 L C 0.683 177.571 176.870 0.030 0.000 1.016 277 L CA -1.176 53.691 54.840 0.044 0.000 0.809 277 L CB 1.241 43.326 42.059 0.043 0.000 1.280 277 L HN 0.846 nan 8.230 nan 0.000 0.447 278 D N 0.531 120.944 120.400 0.022 0.000 2.382 278 D HA 0.139 4.778 4.640 -0.001 0.000 0.240 278 D C -2.438 173.873 176.300 0.018 0.000 1.146 278 D CA -1.138 52.872 54.000 0.017 0.000 0.897 278 D CB 0.021 40.828 40.800 0.013 0.000 1.197 278 D HN 0.170 nan 8.370 nan 0.000 0.432 279 P HA 0.232 nan 4.420 nan 0.000 0.275 279 P C -0.041 177.275 177.300 0.025 0.000 1.228 279 P CA -0.407 62.709 63.100 0.026 0.000 0.786 279 P CB 0.737 32.452 31.700 0.026 0.000 0.927 280 I N -1.888 118.702 120.570 0.034 0.000 2.707 280 I HA 0.595 4.765 4.170 -0.001 0.000 0.309 280 I C -0.343 175.815 176.117 0.070 0.000 1.001 280 I CA -0.765 60.562 61.300 0.045 0.000 1.129 280 I CB 1.839 39.861 38.000 0.036 0.000 1.308 280 I HN 0.042 nan 8.210 nan 0.000 0.466 281 D N 4.822 125.269 120.400 0.078 0.000 2.552 281 D HA 0.425 5.065 4.640 -0.001 0.000 0.285 281 D C -2.466 173.902 176.300 0.114 0.000 1.206 281 D CA -1.506 52.545 54.000 0.085 0.000 0.826 281 D CB 0.847 41.682 40.800 0.059 0.000 1.179 281 D HN 0.452 nan 8.370 nan 0.000 0.508 282 P HA 0.281 nan 4.420 nan 0.000 0.282 282 P C -0.537 176.827 177.300 0.107 0.000 1.287 282 P CA -0.230 62.940 63.100 0.117 0.000 0.792 282 P CB 1.051 32.875 31.700 0.207 0.000 1.163 283 H N -2.814 116.221 119.070 -0.058 0.000 2.961 283 H HA 0.456 5.011 4.556 -0.001 0.000 0.371 283 H C -0.877 174.373 175.328 -0.130 0.000 1.190 283 H CA -0.898 55.103 56.048 -0.079 0.000 1.138 283 H CB 0.892 30.616 29.762 -0.063 0.000 1.816 283 H HN 0.431 nan 8.280 nan 0.000 0.551 284 S N 2.373 118.042 115.700 -0.052 0.000 2.586 284 S HA 0.472 4.941 4.470 -0.001 0.000 0.274 284 S C 0.226 174.827 174.600 0.001 0.000 1.281 284 S CA -0.966 57.180 58.200 -0.091 0.000 1.035 284 S CB 0.819 63.969 63.200 -0.082 0.000 0.962 284 S HN 0.498 nan 8.310 nan 0.000 0.512 285 L N 1.798 123.009 121.223 -0.019 0.000 2.418 285 L HA 0.433 4.772 4.340 -0.001 0.000 0.265 285 L C -2.231 174.651 176.870 0.020 0.000 1.143 285 L CA -2.429 52.433 54.840 0.037 0.000 0.809 285 L CB 0.002 42.086 42.059 0.041 0.000 1.124 285 L HN 0.424 nan 8.230 nan 0.000 0.456 286 P HA -0.031 nan 4.420 nan 0.000 0.265 286 P C -0.159 177.178 177.300 0.060 0.000 1.187 286 P CA 0.021 63.149 63.100 0.048 0.000 0.766 286 P CB 0.496 32.237 31.700 0.068 0.000 0.820 287 D N 2.021 122.451 120.400 0.050 0.000 2.158 287 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 287 D C 1.817 178.328 176.300 0.351 0.000 0.995 287 D CA 1.319 55.358 54.000 0.066 0.000 0.846 287 D CB -0.210 40.667 40.800 0.129 0.000 0.941 287 D HN 0.426 nan 8.370 nan 0.000 0.456 288 R N 0.564 121.274 120.500 0.349 0.000 2.105 288 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 288 R C 1.044 177.592 176.300 0.412 0.000 1.135 288 R CA 1.496 57.850 56.100 0.424 0.000 0.967 288 R CB 0.086 30.521 30.300 0.224 0.000 0.861 288 R HN 0.038 nan 8.270 nan 0.000 0.442 289 D N 0.116 120.674 120.400 0.263 0.000 2.312 289 D HA -0.080 4.560 4.640 -0.001 0.000 0.211 289 D C 1.699 178.142 176.300 0.237 0.000 0.964 289 D CA 0.510 54.640 54.000 0.216 0.000 0.877 289 D CB 0.075 40.959 40.800 0.140 0.000 0.924 289 D HN 0.257 nan 8.370 nan 0.000 0.515 290 I N 0.067 120.778 120.570 0.234 0.000 2.252 290 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 290 I C 2.015 178.354 176.117 0.370 0.000 1.102 290 I CA 0.806 62.218 61.300 0.186 0.000 1.385 290 I CB -0.936 37.052 38.000 -0.020 0.000 1.064 290 I HN -0.035 nan 8.210 nan 0.000 0.414 291 F N 1.487 121.761 119.950 0.540 0.000 2.126 291 F HA -0.250 4.277 4.527 -0.001 0.000 0.299 291 F C 2.709 178.696 175.800 0.313 0.000 1.096 291 F CA 1.895 60.185 58.000 0.484 0.000 1.255 291 F CB -0.474 38.692 39.000 0.277 0.000 0.997 291 F HN 0.157 nan 8.300 nan 0.000 0.479 292 E N 0.493 120.941 120.200 0.414 0.000 2.047 292 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 292 E C 2.195 178.930 176.600 0.225 0.000 0.987 292 E CA 1.042 57.599 56.400 0.261 0.000 0.799 292 E CB -0.274 29.543 29.700 0.195 0.000 0.752 292 E HN 0.298 nan 8.360 nan 0.000 0.449 293 L N 0.711 122.067 121.223 0.222 0.000 2.042 293 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 293 L C 1.821 178.803 176.870 0.186 0.000 1.076 293 L CA 1.636 56.582 54.840 0.177 0.000 0.749 293 L CB -0.107 42.052 42.059 0.166 0.000 0.893 293 L HN 0.219 nan 8.230 nan 0.000 0.432 294 L N -0.566 120.808 121.223 0.253 0.000 2.653 294 L HA 0.313 4.653 4.340 -0.001 0.000 0.231 294 L C 1.154 178.168 176.870 0.241 0.000 1.153 294 L CA 0.320 55.306 54.840 0.243 0.000 0.933 294 L CB -0.743 41.505 42.059 0.314 0.000 1.175 294 L HN 0.486 nan 8.230 nan 0.000 0.473 295 G N 0.371 109.314 108.800 0.239 0.000 2.246 295 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.273 295 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.273 295 G C 0.128 175.201 174.900 0.288 0.000 1.055 295 G CA 0.101 45.326 45.100 0.208 0.000 0.851 295 G HN 0.353 nan 8.290 nan 0.000 0.500 296 F N 1.108 121.106 119.950 0.080 0.000 2.775 296 F HA 0.299 4.826 4.527 -0.001 0.000 0.313 296 F C 0.714 176.549 175.800 0.059 0.000 1.121 296 F CA -0.700 57.290 58.000 -0.017 0.000 1.206 296 F CB 0.403 39.216 39.000 -0.312 0.000 1.052 296 F HN 0.350 nan 8.300 nan 0.000 0.524 297 D N 0.000 120.472 120.400 0.120 0.000 6.856 297 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 297 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 297 D CB 0.000 40.831 40.800 0.052 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683