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 2a3w_1_L DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.041 0.000 0.993 1 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 1 H CB 0.000 29.747 29.762 -0.025 0.000 1.292 2 T N 1.569 116.174 114.554 0.085 0.000 2.893 2 T HA 0.108 4.458 4.350 -0.000 0.000 0.293 2 T C -0.509 174.164 174.700 -0.045 0.000 1.027 2 T CA -0.753 61.372 62.100 0.042 0.000 0.988 2 T CB 2.363 71.316 68.868 0.143 0.000 1.043 2 T HN 0.465 nan 8.240 nan 0.000 0.461 3 D N 2.588 122.947 120.400 -0.069 0.000 2.380 3 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 3 D C -0.056 176.115 176.300 -0.215 0.000 1.154 3 D CA -0.623 53.307 54.000 -0.116 0.000 0.859 3 D CB 0.668 41.442 40.800 -0.044 0.000 1.045 3 D HN 0.131 nan 8.370 nan 0.000 0.495 4 L N 2.887 123.837 121.223 -0.455 0.000 2.791 4 L HA 0.203 4.543 4.340 -0.000 0.000 0.239 4 L C 0.399 177.135 176.870 -0.223 0.000 1.203 4 L CA -0.088 54.370 54.840 -0.636 0.000 1.002 4 L CB -0.931 40.182 42.059 -1.577 0.000 1.295 4 L HN 0.242 nan 8.230 nan 0.000 0.504 5 S N 0.511 116.201 115.700 -0.016 0.000 2.575 5 S HA 0.300 4.770 4.470 -0.000 0.000 0.295 5 S C 1.392 176.050 174.600 0.096 0.000 1.267 5 S CA 0.698 58.986 58.200 0.147 0.000 1.074 5 S CB 0.122 63.377 63.200 0.093 0.000 0.829 5 S HN 0.712 nan 8.310 nan 0.000 0.497 6 G N 2.681 111.549 108.800 0.114 0.000 2.153 6 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 6 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 6 G C -0.158 174.754 174.900 0.020 0.000 0.994 6 G CA 0.461 45.577 45.100 0.028 0.000 0.698 6 G HN 0.609 nan 8.290 nan 0.000 0.521 7 K N -1.062 119.400 120.400 0.103 0.000 2.443 7 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 7 K C -0.117 176.597 176.600 0.190 0.000 0.972 7 K CA -0.518 55.812 56.287 0.071 0.000 0.833 7 K CB 3.125 35.609 32.500 -0.026 0.000 1.317 7 K HN 0.624 nan 8.250 nan 0.000 0.441 8 V N -1.726 118.257 119.914 0.114 0.000 3.040 8 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 8 V C -1.015 175.136 176.094 0.094 0.000 1.115 8 V CA -1.100 61.309 62.300 0.182 0.000 0.998 8 V CB 1.203 33.177 31.823 0.252 0.000 1.042 8 V HN 0.478 nan 8.190 nan 0.000 0.433 9 F N 1.549 121.640 119.950 0.235 0.000 2.438 9 F HA 0.629 5.156 4.527 -0.000 0.000 0.356 9 F C 0.405 176.161 175.800 -0.073 0.000 1.099 9 F CA -0.785 57.179 58.000 -0.060 0.000 1.185 9 F CB 1.446 40.356 39.000 -0.150 0.000 1.115 9 F HN 0.321 nan 8.300 nan 0.000 0.526 10 V N 5.332 125.229 119.914 -0.028 0.000 2.347 10 V HA 0.268 4.388 4.120 -0.000 0.000 0.280 10 V C -0.537 175.371 176.094 -0.310 0.000 1.021 10 V CA -0.804 61.469 62.300 -0.044 0.000 0.847 10 V CB 0.623 32.431 31.823 -0.025 0.000 0.990 10 V HN 0.406 nan 8.190 nan 0.000 0.444 11 F N 6.560 126.522 119.950 0.019 0.000 2.351 11 F HA 0.399 4.926 4.527 -0.000 0.000 0.362 11 F C -1.620 174.072 175.800 -0.179 0.000 1.131 11 F CA -2.352 55.598 58.000 -0.083 0.000 1.187 11 F CB 0.983 40.003 39.000 0.033 0.000 1.434 11 F HN 0.386 nan 8.300 nan 0.000 0.553 12 P HA 0.005 nan 4.420 nan 0.000 0.241 12 P C -0.541 176.736 177.300 -0.038 0.000 1.191 12 P CA 0.500 63.500 63.100 -0.165 0.000 0.771 12 P CB 0.284 31.774 31.700 -0.350 0.000 0.929 13 R N -1.932 118.577 120.500 0.015 0.000 2.710 13 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 13 R C -0.970 175.353 176.300 0.039 0.000 1.021 13 R CA -0.963 55.172 56.100 0.059 0.000 0.889 13 R CB 0.911 31.311 30.300 0.166 0.000 1.243 13 R HN -0.260 nan 8.270 nan 0.000 0.464 14 E N 1.438 121.647 120.200 0.014 0.000 2.344 14 E HA 0.243 4.593 4.350 -0.000 0.000 0.270 14 E C -0.917 175.709 176.600 0.043 0.000 1.021 14 E CA 0.173 56.578 56.400 0.008 0.000 0.887 14 E CB 0.740 30.438 29.700 -0.002 0.000 0.997 14 E HN 0.661 nan 8.360 nan 0.000 0.429 15 S N 1.758 117.484 115.700 0.044 0.000 2.636 15 S HA 0.185 4.655 4.470 -0.000 0.000 0.268 15 S C -0.485 174.149 174.600 0.057 0.000 1.159 15 S CA -0.787 57.450 58.200 0.062 0.000 0.815 15 S CB 1.464 64.720 63.200 0.092 0.000 1.130 15 S HN 0.322 nan 8.310 nan 0.000 0.471 16 V N 0.775 120.738 119.914 0.081 0.000 3.483 16 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 16 V C 0.973 177.165 176.094 0.164 0.000 1.389 16 V CA 1.336 63.705 62.300 0.114 0.000 1.101 16 V CB -0.245 31.651 31.823 0.122 0.000 0.971 16 V HN 1.046 nan 8.190 nan 0.000 0.434 17 T N -0.881 113.751 114.554 0.129 0.000 3.075 17 T HA 0.189 4.539 4.350 -0.000 0.000 0.251 17 T C 0.220 175.049 174.700 0.215 0.000 0.979 17 T CA -0.069 62.147 62.100 0.193 0.000 1.033 17 T CB 0.187 69.150 68.868 0.158 0.000 1.104 17 T HN 0.381 nan 8.240 nan 0.000 0.473 18 D N 3.386 123.877 120.400 0.151 0.000 2.371 18 D HA 0.231 4.871 4.640 -0.000 0.000 0.256 18 D C 0.033 176.445 176.300 0.188 0.000 1.193 18 D CA 0.451 54.553 54.000 0.169 0.000 0.881 18 D CB 0.333 41.254 40.800 0.202 0.000 1.143 18 D HN 0.610 nan 8.370 nan 0.000 0.473 19 H N -1.534 117.542 119.070 0.010 0.000 3.014 19 H HA 0.496 5.051 4.556 -0.000 0.000 0.337 19 H C -1.778 173.549 175.328 -0.002 0.000 1.320 19 H CA -0.965 55.072 56.048 -0.019 0.000 1.128 19 H CB 0.402 29.958 29.762 -0.343 0.000 1.862 19 H HN 0.043 nan 8.280 nan 0.000 0.536 20 V N 2.418 122.336 119.914 0.007 0.000 2.487 20 V HA 0.213 4.333 4.120 -0.000 0.000 0.298 20 V C -0.215 175.860 176.094 -0.032 0.000 1.028 20 V CA -0.978 61.212 62.300 -0.184 0.000 0.860 20 V CB 1.404 32.928 31.823 -0.499 0.000 0.991 20 V HN 0.654 nan 8.190 nan 0.000 0.427 21 N N 3.917 122.607 118.700 -0.017 0.000 2.514 21 N HA 0.456 5.196 4.740 -0.000 0.000 0.277 21 N C -0.913 174.613 175.510 0.026 0.000 1.126 21 N CA -0.438 52.624 53.050 0.021 0.000 0.978 21 N CB 1.676 40.173 38.487 0.017 0.000 1.106 21 N HN 0.330 nan 8.380 nan 0.000 0.461 22 L N 2.904 124.135 121.223 0.014 0.000 2.305 22 L HA 0.519 4.859 4.340 -0.000 0.000 0.284 22 L C -0.162 176.724 176.870 0.028 0.000 1.013 22 L CA -0.501 54.379 54.840 0.067 0.000 0.819 22 L CB 1.043 43.161 42.059 0.097 0.000 1.227 22 L HN 0.414 nan 8.230 nan 0.000 0.417 23 I N 2.310 122.903 120.570 0.038 0.000 2.336 23 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 23 I C 0.328 176.478 176.117 0.054 0.000 0.991 23 I CA -0.156 61.151 61.300 0.010 0.000 1.227 23 I CB 1.788 39.767 38.000 -0.035 0.000 1.366 23 I HN 0.517 nan 8.210 nan 0.000 0.466 24 T N 6.211 120.799 114.554 0.057 0.000 2.876 24 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 24 T C -2.445 172.303 174.700 0.080 0.000 1.014 24 T CA -1.675 60.480 62.100 0.092 0.000 0.986 24 T CB 1.557 70.496 68.868 0.119 0.000 1.021 24 T HN 0.402 nan 8.240 nan 0.000 0.458 25 P HA 0.291 nan 4.420 nan 0.000 0.218 25 P C -0.739 176.611 177.300 0.083 0.000 1.793 25 P CA -0.365 62.783 63.100 0.080 0.000 0.941 25 P CB -0.486 31.263 31.700 0.082 0.000 1.919 26 L N 0.367 121.645 121.223 0.091 0.000 2.272 26 L HA 0.285 4.625 4.340 -0.000 0.000 0.284 26 L C 0.950 177.877 176.870 0.095 0.000 1.045 26 L CA 0.175 55.080 54.840 0.109 0.000 0.842 26 L CB 0.665 42.815 42.059 0.151 0.000 1.224 26 L HN -0.051 nan 8.230 nan 0.000 0.430 27 E N 2.623 122.871 120.200 0.081 0.000 2.460 27 E HA 0.089 4.439 4.350 -0.000 0.000 0.200 27 E C -0.030 176.608 176.600 0.064 0.000 1.011 27 E CA -0.006 56.432 56.400 0.063 0.000 0.912 27 E CB 0.570 30.298 29.700 0.047 0.000 0.953 27 E HN 0.415 nan 8.360 nan 0.000 0.494 28 K N 2.253 122.704 120.400 0.084 0.000 2.234 28 K HA 0.242 4.562 4.320 -0.000 0.000 0.277 28 K C -2.669 174.005 176.600 0.123 0.000 1.038 28 K CA -2.447 53.890 56.287 0.083 0.000 0.888 28 K CB 1.019 33.572 32.500 0.090 0.000 1.091 28 K HN -0.222 nan 8.250 nan 0.000 0.467 29 P HA -0.045 nan 4.420 nan 0.000 0.266 29 P C -0.850 176.620 177.300 0.282 0.000 1.195 29 P CA 0.166 63.364 63.100 0.165 0.000 0.768 29 P CB 0.450 32.193 31.700 0.071 0.000 0.838 30 L N 3.315 124.731 121.223 0.322 0.000 2.265 30 L HA 0.191 4.531 4.340 -0.000 0.000 0.288 30 L C 1.767 178.871 176.870 0.391 0.000 1.058 30 L CA -0.061 54.992 54.840 0.354 0.000 0.809 30 L CB 0.926 43.184 42.059 0.332 0.000 1.179 30 L HN 0.502 nan 8.230 nan 0.000 0.429 31 Q N 1.933 121.903 119.800 0.284 0.000 2.204 31 Q HA 0.155 4.495 4.340 -0.000 0.000 0.198 31 Q C -0.108 175.846 176.000 -0.076 0.000 0.946 31 Q CA 0.462 56.238 55.803 -0.044 0.000 0.859 31 Q CB 0.379 29.093 28.738 -0.039 0.000 0.946 31 Q HN 0.532 nan 8.270 nan 0.000 0.474 32 N N 0.290 119.041 118.700 0.085 0.000 2.225 32 N HA 0.510 5.250 4.740 -0.000 0.000 0.298 32 N C -1.463 174.215 175.510 0.279 0.000 1.076 32 N CA -0.510 52.564 53.050 0.040 0.000 0.792 32 N CB 2.304 40.769 38.487 -0.037 0.000 1.498 32 N HN 0.212 nan 8.380 nan 0.000 0.474 33 F N -1.669 118.372 119.950 0.153 0.000 2.686 33 F HA 0.715 5.242 4.527 -0.000 0.000 0.311 33 F C -1.248 174.653 175.800 0.168 0.000 1.128 33 F CA -0.626 57.486 58.000 0.187 0.000 0.946 33 F CB 1.547 40.667 39.000 0.199 0.000 1.336 33 F HN 0.143 nan 8.300 nan 0.000 0.457 34 T N 3.176 117.986 114.554 0.427 0.000 2.886 34 T HA 0.646 4.995 4.350 -0.000 0.000 0.292 34 T C -1.859 173.217 174.700 0.627 0.000 1.012 34 T CA -0.443 61.859 62.100 0.337 0.000 0.982 34 T CB 1.665 70.617 68.868 0.140 0.000 1.018 34 T HN 0.858 nan 8.240 nan 0.000 0.451 35 L N 3.040 124.546 121.223 0.472 0.000 2.376 35 L HA 0.799 5.139 4.340 -0.000 0.000 0.275 35 L C -1.328 175.724 176.870 0.303 0.000 0.987 35 L CA -0.241 54.808 54.840 0.348 0.000 0.828 35 L CB 0.876 42.984 42.059 0.082 0.000 1.249 35 L HN 0.790 nan 8.230 nan 0.000 0.409 36 c N 5.064 123.900 118.600 0.392 0.000 2.507 36 c HA 0.934 5.503 4.570 -0.000 0.000 0.319 36 c C -0.592 173.664 174.090 0.278 0.000 1.208 36 c CA -0.664 55.801 56.329 0.226 0.000 1.619 36 c CB 0.762 43.528 42.510 0.427 0.000 2.230 36 c HN 0.833 nan 8.230 nan 0.000 0.492 37 F N -0.402 119.492 119.950 -0.094 0.000 2.807 37 F HA 0.692 5.219 4.527 -0.000 0.000 0.316 37 F C -1.082 174.662 175.800 -0.092 0.000 1.162 37 F CA -1.204 56.752 58.000 -0.073 0.000 0.910 37 F CB 1.012 39.986 39.000 -0.043 0.000 1.314 37 F HN 0.406 nan 8.300 nan 0.000 0.454 38 R N 1.301 121.945 120.500 0.240 0.000 2.494 38 R HA 0.887 5.227 4.340 -0.000 0.000 0.305 38 R C -1.369 175.259 176.300 0.548 0.000 0.959 38 R CA -0.899 55.413 56.100 0.353 0.000 0.864 38 R CB 1.844 32.368 30.300 0.373 0.000 1.159 38 R HN 1.069 nan 8.270 nan 0.000 0.446 39 A N 2.835 125.952 122.820 0.494 0.000 2.435 39 A HA 0.567 4.887 4.320 -0.000 0.000 0.304 39 A C -2.038 175.671 177.584 0.209 0.000 1.064 39 A CA -0.469 51.845 52.037 0.462 0.000 0.727 39 A CB 1.576 20.879 19.000 0.505 0.000 1.284 39 A HN 0.636 nan 8.150 nan 0.000 0.415 40 Y N 1.172 121.415 120.300 -0.095 0.000 2.317 40 Y HA 0.644 5.194 4.550 -0.000 0.000 0.325 40 Y C -0.540 175.223 175.900 -0.228 0.000 1.066 40 Y CA -0.992 56.826 58.100 -0.470 0.000 1.203 40 Y CB 1.556 39.144 38.460 -1.454 0.000 1.127 40 Y HN 0.864 nan 8.280 nan 0.000 0.451 41 S N 3.487 119.111 115.700 -0.127 0.000 2.536 41 S HA 0.453 4.923 4.470 -0.000 0.000 0.271 41 S C -0.883 173.563 174.600 -0.256 0.000 1.134 41 S CA -0.572 57.414 58.200 -0.357 0.000 0.897 41 S CB 0.966 63.880 63.200 -0.477 0.000 1.094 41 S HN 0.670 nan 8.310 nan 0.000 0.473 42 D N 3.238 123.447 120.400 -0.319 0.000 2.501 42 D HA 0.220 4.860 4.640 -0.000 0.000 0.226 42 D C 0.101 176.461 176.300 0.100 0.000 1.198 42 D CA -0.265 53.596 54.000 -0.231 0.000 0.830 42 D CB -0.327 40.251 40.800 -0.370 0.000 1.014 42 D HN 0.396 nan 8.370 nan 0.000 0.496 43 L N 0.580 121.853 121.223 0.084 0.000 2.410 43 L HA 0.158 4.498 4.340 -0.000 0.000 0.273 43 L C 1.233 178.292 176.870 0.316 0.000 1.152 43 L CA -0.148 54.781 54.840 0.150 0.000 0.855 43 L CB 1.269 43.337 42.059 0.015 0.000 1.129 43 L HN -0.008 nan 8.230 nan 0.000 0.463 44 S N 1.304 117.085 115.700 0.135 0.000 2.483 44 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 44 S C 0.715 175.262 174.600 -0.088 0.000 1.030 44 S CA -0.092 58.035 58.200 -0.122 0.000 0.925 44 S CB 0.136 63.226 63.200 -0.184 0.000 0.795 44 S HN 0.651 nan 8.310 nan 0.000 0.511 45 R N 1.377 121.878 120.500 0.001 0.000 2.726 45 R HA 0.646 4.986 4.340 -0.000 0.000 0.272 45 R C 0.128 176.409 176.300 -0.032 0.000 1.097 45 R CA -0.266 55.826 56.100 -0.013 0.000 1.198 45 R CB 0.163 30.476 30.300 0.021 0.000 1.114 45 R HN 0.052 nan 8.270 nan 0.000 0.550 46 A N 1.026 123.782 122.820 -0.107 0.000 2.445 46 A HA 0.354 4.674 4.320 -0.000 0.000 0.242 46 A C -0.837 176.636 177.584 -0.184 0.000 1.075 46 A CA -0.200 51.655 52.037 -0.302 0.000 0.777 46 A CB -0.250 18.604 19.000 -0.244 0.000 1.013 46 A HN 0.737 nan 8.150 nan 0.000 0.493 47 Y N -0.743 119.345 120.300 -0.353 0.000 2.609 47 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 47 Y C -0.179 175.612 175.900 -0.181 0.000 1.129 47 Y CA -0.923 57.083 58.100 -0.155 0.000 1.040 47 Y CB 0.805 39.281 38.460 0.026 0.000 1.310 47 Y HN 0.567 nan 8.280 nan 0.000 0.460 48 S N 1.536 117.422 115.700 0.310 0.000 2.499 48 S HA 0.379 4.849 4.470 -0.000 0.000 0.279 48 S C 0.090 174.859 174.600 0.282 0.000 1.219 48 S CA -0.517 57.888 58.200 0.341 0.000 1.062 48 S CB 0.596 63.975 63.200 0.299 0.000 0.978 48 S HN 0.693 nan 8.310 nan 0.000 0.489 49 L N 4.269 125.655 121.223 0.271 0.000 2.253 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.205 49 L C 0.038 176.871 176.870 -0.061 0.000 1.078 49 L CA 1.132 56.026 54.840 0.091 0.000 0.805 49 L CB -0.529 41.750 42.059 0.366 0.000 0.963 49 L HN 0.793 nan 8.230 nan 0.000 0.459 50 F N -0.502 119.409 119.950 -0.065 0.000 2.787 50 F HA 0.400 4.927 4.527 -0.000 0.000 0.340 50 F C -0.481 175.355 175.800 0.059 0.000 1.232 50 F CA -0.638 57.315 58.000 -0.079 0.000 1.051 50 F CB 1.361 40.296 39.000 -0.108 0.000 1.330 50 F HN -0.263 nan 8.300 nan 0.000 0.522 51 S N 5.967 121.521 115.700 -0.243 0.000 2.456 51 S HA 0.549 5.019 4.470 -0.000 0.000 0.316 51 S C -1.946 172.553 174.600 -0.168 0.000 1.089 51 S CA -0.300 57.841 58.200 -0.098 0.000 1.101 51 S CB 0.745 63.917 63.200 -0.046 0.000 0.995 51 S HN 0.606 nan 8.310 nan 0.000 0.468 52 Y N 5.466 125.684 120.300 -0.138 0.000 2.349 52 Y HA 0.591 5.141 4.550 -0.000 0.000 0.324 52 Y C -1.182 174.723 175.900 0.008 0.000 1.005 52 Y CA -0.964 57.081 58.100 -0.092 0.000 1.240 52 Y CB 0.697 39.159 38.460 0.002 0.000 1.117 52 Y HN 0.681 nan 8.280 nan 0.000 0.463 53 N N 2.296 121.050 118.700 0.091 0.000 2.335 53 N HA 0.633 5.373 4.740 -0.000 0.000 0.304 53 N C -0.694 174.924 175.510 0.180 0.000 1.135 53 N CA -0.406 52.740 53.050 0.159 0.000 0.817 53 N CB 2.051 40.613 38.487 0.124 0.000 1.294 53 N HN 0.644 nan 8.380 nan 0.000 0.497 54 T N -2.340 112.327 114.554 0.188 0.000 2.888 54 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 54 T C -0.373 174.210 174.700 -0.196 0.000 1.063 54 T CA -0.915 61.217 62.100 0.053 0.000 1.010 54 T CB 0.942 69.837 68.868 0.046 0.000 1.214 54 T HN 0.162 nan 8.240 nan 0.000 0.533 55 Q N 0.501 119.899 119.800 -0.669 0.000 2.262 55 Q HA 0.266 4.606 4.340 -0.000 0.000 0.298 55 Q C 1.449 177.320 176.000 -0.215 0.000 1.083 55 Q CA 1.680 57.122 55.803 -0.602 0.000 0.962 55 Q CB 0.260 28.640 28.738 -0.596 0.000 1.104 55 Q HN 1.335 nan 8.270 nan 0.000 0.376 56 G N 3.989 112.718 108.800 -0.118 0.000 2.166 56 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 56 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 56 G C 0.066 174.962 174.900 -0.007 0.000 0.986 56 G CA 0.296 45.369 45.100 -0.044 0.000 0.683 56 G HN 0.564 nan 8.290 nan 0.000 0.527 57 R N 0.261 120.766 120.500 0.009 0.000 2.521 57 R HA 0.339 4.679 4.340 -0.000 0.000 0.295 57 R C -1.215 175.124 176.300 0.066 0.000 1.183 57 R CA -0.862 55.268 56.100 0.050 0.000 0.957 57 R CB 1.148 31.498 30.300 0.082 0.000 1.171 57 R HN 0.225 nan 8.270 nan 0.000 0.494 58 D N 1.663 122.088 120.400 0.042 0.000 2.341 58 D HA 0.051 4.691 4.640 -0.000 0.000 0.245 58 D C 0.113 176.428 176.300 0.024 0.000 1.106 58 D CA 0.372 54.386 54.000 0.023 0.000 0.905 58 D CB 0.671 41.463 40.800 -0.013 0.000 1.202 58 D HN 0.387 nan 8.370 nan 0.000 0.426 59 N N 1.818 120.517 118.700 -0.001 0.000 2.727 59 N HA -0.235 4.504 4.740 -0.000 0.000 0.249 59 N C 0.559 176.117 175.510 0.079 0.000 1.048 59 N CA 0.880 53.916 53.050 -0.024 0.000 0.714 59 N CB -0.994 37.383 38.487 -0.183 0.000 0.959 59 N HN 0.574 nan 8.380 nan 0.000 0.544 60 E N 0.064 120.348 120.200 0.140 0.000 2.077 60 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 60 E C 0.346 176.994 176.600 0.079 0.000 0.989 60 E CA 1.016 57.519 56.400 0.172 0.000 0.800 60 E CB 0.151 30.033 29.700 0.304 0.000 0.746 60 E HN 0.419 nan 8.360 nan 0.000 0.452 61 L N 0.412 121.687 121.223 0.088 0.000 2.541 61 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 61 L C -2.126 174.850 176.870 0.177 0.000 0.966 61 L CA -0.921 53.896 54.840 -0.039 0.000 0.871 61 L CB 1.488 43.207 42.059 -0.566 0.000 1.232 61 L HN 0.046 nan 8.230 nan 0.000 0.408 62 L N 5.700 127.072 121.223 0.247 0.000 2.436 62 L HA 0.786 5.126 4.340 -0.000 0.000 0.268 62 L C -1.483 175.662 176.870 0.458 0.000 0.974 62 L CA -0.387 54.642 54.840 0.315 0.000 0.826 62 L CB 2.380 44.504 42.059 0.110 0.000 1.291 62 L HN 0.310 nan 8.230 nan 0.000 0.406 63 V N 5.478 125.698 119.914 0.510 0.000 2.328 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 63 V C -1.146 175.291 176.094 0.572 0.000 1.021 63 V CA -0.406 62.248 62.300 0.590 0.000 0.838 63 V CB 0.911 33.113 31.823 0.633 0.000 0.999 63 V HN 0.688 nan 8.190 nan 0.000 0.447 64 Y N 4.522 125.059 120.300 0.395 0.000 2.361 64 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 64 Y C -0.035 175.935 175.900 0.117 0.000 0.965 64 Y CA -1.203 57.043 58.100 0.243 0.000 1.091 64 Y CB 1.771 40.396 38.460 0.274 0.000 1.182 64 Y HN 0.600 nan 8.280 nan 0.000 0.450 65 K N 5.181 125.312 120.400 -0.449 0.000 2.292 65 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 65 K C 0.544 176.652 176.600 -0.821 0.000 1.062 65 K CA -0.219 55.675 56.287 -0.653 0.000 0.916 65 K CB 0.854 32.834 32.500 -0.867 0.000 1.166 65 K HN 0.799 nan 8.250 nan 0.000 0.458 66 E N 3.872 123.776 120.200 -0.493 0.000 2.076 66 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 66 E C 0.085 176.494 176.600 -0.318 0.000 0.979 66 E CA 1.105 57.315 56.400 -0.318 0.000 0.807 66 E CB 0.346 30.000 29.700 -0.078 0.000 0.761 66 E HN 0.718 nan 8.360 nan 0.000 0.454 67 R N -2.211 118.078 120.500 -0.352 0.000 2.741 67 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 67 R C -0.713 175.380 176.300 -0.345 0.000 1.029 67 R CA -0.775 55.142 56.100 -0.306 0.000 0.880 67 R CB 0.670 30.841 30.300 -0.215 0.000 1.264 67 R HN -0.243 nan 8.270 nan 0.000 0.465 68 V N 1.411 121.145 119.914 -0.301 0.000 2.644 68 V HA 0.191 4.311 4.120 -0.000 0.000 0.305 68 V C 1.536 177.501 176.094 -0.214 0.000 1.053 68 V CA 2.078 64.230 62.300 -0.247 0.000 1.186 68 V CB 0.470 32.137 31.823 -0.261 0.000 0.895 68 V HN 1.089 nan 8.190 nan 0.000 0.490 69 G N 3.766 112.446 108.800 -0.200 0.000 2.162 69 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 69 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 69 G C -0.009 174.770 174.900 -0.203 0.000 0.976 69 G CA 0.371 45.393 45.100 -0.130 0.000 0.655 69 G HN 0.729 nan 8.290 nan 0.000 0.533 70 E N -0.610 119.337 120.200 -0.423 0.000 2.241 70 E HA 0.595 4.945 4.350 -0.000 0.000 0.263 70 E C -1.285 174.931 176.600 -0.639 0.000 0.882 70 E CA -0.765 55.409 56.400 -0.377 0.000 0.769 70 E CB 1.194 30.744 29.700 -0.251 0.000 1.185 70 E HN 0.263 nan 8.360 nan 0.000 0.415 71 Y N 0.717 120.816 120.300 -0.335 0.000 2.376 71 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 71 Y C 0.035 175.736 175.900 -0.332 0.000 0.965 71 Y CA -0.668 57.151 58.100 -0.470 0.000 1.078 71 Y CB 2.272 40.104 38.460 -1.046 0.000 1.193 71 Y HN 0.278 nan 8.280 nan 0.000 0.452 72 S N 3.364 119.164 115.700 0.167 0.000 2.503 72 S HA 0.608 5.078 4.470 -0.000 0.000 0.301 72 S C -1.511 173.437 174.600 0.579 0.000 1.087 72 S CA -0.630 57.759 58.200 0.315 0.000 1.042 72 S CB 1.384 64.756 63.200 0.286 0.000 1.043 72 S HN 0.513 nan 8.310 nan 0.000 0.489 73 L N 3.748 125.253 121.223 0.470 0.000 2.333 73 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 73 L C -1.899 175.046 176.870 0.124 0.000 1.004 73 L CA -0.334 54.722 54.840 0.360 0.000 0.820 73 L CB 0.591 42.767 42.059 0.195 0.000 1.247 73 L HN 0.582 nan 8.230 nan 0.000 0.416 74 Y N 5.711 126.084 120.300 0.120 0.000 2.330 74 Y HA 0.610 5.160 4.550 -0.000 0.000 0.336 74 Y C -0.079 175.785 175.900 -0.060 0.000 1.036 74 Y CA -0.721 57.398 58.100 0.031 0.000 1.125 74 Y CB 1.477 39.955 38.460 0.030 0.000 1.194 74 Y HN 0.311 nan 8.280 nan 0.000 0.469 75 I N 2.369 122.915 120.570 -0.040 0.000 2.447 75 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 75 I C 0.672 176.646 176.117 -0.238 0.000 1.023 75 I CA -0.756 60.396 61.300 -0.247 0.000 1.083 75 I CB 1.303 38.888 38.000 -0.692 0.000 1.245 75 I HN 0.862 nan 8.210 nan 0.000 0.434 76 G N 6.370 115.075 108.800 -0.160 0.000 2.395 76 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.300 76 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.300 76 G C 1.005 175.852 174.900 -0.089 0.000 0.998 76 G CA 1.097 46.057 45.100 -0.234 0.000 1.046 76 G HN 0.902 nan 8.290 nan 0.000 0.513 77 R N -2.587 117.963 120.500 0.084 0.000 3.789 77 R HA -0.203 4.137 4.340 -0.000 0.000 0.414 77 R C 0.967 177.437 176.300 0.283 0.000 0.593 77 R CA 1.847 58.064 56.100 0.195 0.000 1.562 77 R CB -1.548 28.839 30.300 0.146 0.000 2.091 77 R HN 0.762 nan 8.270 nan 0.000 0.382 78 H N 1.290 120.339 119.070 -0.035 0.000 2.707 78 H HA 0.298 4.854 4.556 -0.000 0.000 0.359 78 H C 0.259 175.491 175.328 -0.160 0.000 1.113 78 H CA -0.041 55.956 56.048 -0.086 0.000 1.422 78 H CB 0.987 30.673 29.762 -0.127 0.000 1.443 78 H HN -0.006 nan 8.280 nan 0.000 0.591 79 K N 2.198 122.497 120.400 -0.170 0.000 2.371 79 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 79 K C -1.322 175.145 176.600 -0.221 0.000 0.934 79 K CA -0.732 55.280 56.287 -0.458 0.000 0.798 79 K CB 1.921 33.943 32.500 -0.796 0.000 1.204 79 K HN 0.477 nan 8.250 nan 0.000 0.427 80 V N -0.681 119.137 119.914 -0.159 0.000 2.823 80 V HA 0.702 4.821 4.120 -0.000 0.000 0.312 80 V C -0.796 175.316 176.094 0.030 0.000 1.072 80 V CA -0.548 61.736 62.300 -0.027 0.000 0.937 80 V CB 1.773 33.630 31.823 0.056 0.000 1.013 80 V HN 0.749 nan 8.190 nan 0.000 0.430 81 T N 2.453 117.028 114.554 0.035 0.000 2.886 81 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 81 T C -0.469 174.251 174.700 0.033 0.000 1.012 81 T CA -0.391 61.731 62.100 0.037 0.000 0.982 81 T CB 1.721 70.582 68.868 -0.011 0.000 1.018 81 T HN 0.903 nan 8.240 nan 0.000 0.451 82 S N 1.603 117.302 115.700 -0.002 0.000 2.548 82 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 82 S C -0.841 173.723 174.600 -0.060 0.000 1.098 82 S CA -0.882 57.309 58.200 -0.014 0.000 0.930 82 S CB 1.533 64.766 63.200 0.054 0.000 1.070 82 S HN 0.514 nan 8.310 nan 0.000 0.480 83 K N 1.081 121.457 120.400 -0.040 0.000 2.166 83 K HA 0.827 5.147 4.320 -0.000 0.000 0.245 83 K C -1.316 175.274 176.600 -0.017 0.000 0.967 83 K CA -0.763 55.502 56.287 -0.037 0.000 0.863 83 K CB 2.032 34.507 32.500 -0.042 0.000 1.107 83 K HN 0.316 nan 8.250 nan 0.000 0.436 84 V N 2.740 122.656 119.914 0.005 0.000 3.120 84 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 84 V C -1.499 174.608 176.094 0.021 0.000 1.238 84 V CA -0.886 61.424 62.300 0.017 0.000 1.008 84 V CB 2.003 33.856 31.823 0.049 0.000 1.064 84 V HN 0.615 nan 8.190 nan 0.000 0.434 85 I N 5.503 126.082 120.570 0.015 0.000 2.452 85 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 85 I C 0.235 176.380 176.117 0.046 0.000 1.079 85 I CA 0.464 61.777 61.300 0.022 0.000 1.387 85 I CB 0.539 38.547 38.000 0.013 0.000 1.404 85 I HN 0.758 nan 8.210 nan 0.000 0.522 86 E N 5.347 125.584 120.200 0.062 0.000 2.383 86 E HA 0.532 4.882 4.350 -0.000 0.000 0.275 86 E C -1.427 175.236 176.600 0.106 0.000 0.918 86 E CA -1.275 55.181 56.400 0.093 0.000 0.764 86 E CB 1.655 31.437 29.700 0.137 0.000 1.252 86 E HN 0.299 nan 8.360 nan 0.000 0.449 87 K N 0.886 121.354 120.400 0.114 0.000 2.202 87 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 87 K C -1.223 175.500 176.600 0.205 0.000 1.010 87 K CA -0.385 55.979 56.287 0.128 0.000 0.940 87 K CB 0.653 33.205 32.500 0.086 0.000 0.983 87 K HN 0.438 nan 8.250 nan 0.000 0.475 88 F N 3.271 123.246 119.950 0.042 0.000 2.557 88 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 88 F C -2.274 173.553 175.800 0.044 0.000 1.141 88 F CA -2.077 55.951 58.000 0.047 0.000 0.922 88 F CB 1.038 40.054 39.000 0.028 0.000 1.194 88 F HN 0.409 nan 8.300 nan 0.000 0.443 89 P HA 0.751 nan 4.420 nan 0.000 0.281 89 P C -1.800 175.434 177.300 -0.110 0.000 1.249 89 P CA -0.596 62.098 63.100 -0.677 0.000 0.810 89 P CB 1.661 32.907 31.700 -0.757 0.000 1.008 90 A N 1.825 124.670 122.820 0.042 0.000 2.547 90 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 90 A C -2.988 174.595 177.584 -0.000 0.000 1.056 90 A CA -1.362 50.696 52.037 0.035 0.000 0.688 90 A CB 0.751 19.783 19.000 0.053 0.000 1.282 90 A HN 0.359 nan 8.150 nan 0.000 0.400 91 P HA 0.329 nan 4.420 nan 0.000 0.267 91 P C -0.658 176.660 177.300 0.031 0.000 1.200 91 P CA 0.002 62.885 63.100 -0.362 0.000 0.772 91 P CB 0.842 32.316 31.700 -0.377 0.000 0.855 92 V N 2.476 122.481 119.914 0.151 0.000 2.932 92 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 92 V C -1.336 174.908 176.094 0.251 0.000 1.147 92 V CA -0.663 61.760 62.300 0.204 0.000 0.951 92 V CB 1.917 33.857 31.823 0.195 0.000 1.031 92 V HN 0.620 nan 8.190 nan 0.000 0.426 93 H N 6.556 125.715 119.070 0.147 0.000 2.488 93 H HA 0.571 5.127 4.556 -0.000 0.000 0.322 93 H C -1.209 174.069 175.328 -0.084 0.000 1.078 93 H CA -0.337 55.772 56.048 0.102 0.000 1.260 93 H CB 1.442 31.394 29.762 0.317 0.000 1.425 93 H HN 0.605 nan 8.280 nan 0.000 0.471 94 I N 5.247 125.387 120.570 -0.715 0.000 2.406 94 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 94 I C -0.345 175.387 176.117 -0.642 0.000 0.999 94 I CA -0.506 60.409 61.300 -0.642 0.000 1.124 94 I CB 1.499 39.018 38.000 -0.802 0.000 1.289 94 I HN 0.462 nan 8.210 nan 0.000 0.441 95 c N 5.292 123.768 118.600 -0.206 0.000 2.561 95 c HA 0.778 5.348 4.570 -0.000 0.000 0.319 95 c C -0.275 173.836 174.090 0.035 0.000 1.198 95 c CA -0.706 55.589 56.329 -0.057 0.000 1.665 95 c CB 1.938 44.449 42.510 0.001 0.000 2.258 95 c HN 0.575 nan 8.230 nan 0.000 0.493 96 V N 3.358 123.258 119.914 -0.023 0.000 2.733 96 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 96 V C -0.396 175.622 176.094 -0.126 0.000 1.084 96 V CA 0.080 62.258 62.300 -0.204 0.000 0.905 96 V CB 2.246 33.690 31.823 -0.632 0.000 1.010 96 V HN 1.089 nan 8.190 nan 0.000 0.424 97 S N 5.557 121.144 115.700 -0.188 0.000 2.532 97 S HA 0.840 5.309 4.470 -0.000 0.000 0.301 97 S C -1.347 173.021 174.600 -0.387 0.000 1.083 97 S CA -0.626 57.379 58.200 -0.324 0.000 1.025 97 S CB 1.874 64.974 63.200 -0.167 0.000 1.056 97 S HN 1.129 nan 8.310 nan 0.000 0.494 98 W N 1.512 122.260 121.300 -0.920 0.000 3.032 98 W HA 0.634 5.294 4.660 -0.000 0.000 0.335 98 W C -1.432 174.854 176.519 -0.389 0.000 1.154 98 W CA -0.514 56.471 57.345 -0.600 0.000 1.204 98 W CB 1.557 30.687 29.460 -0.551 0.000 1.416 98 W HN 0.897 nan 8.180 nan 0.000 0.521 99 E N 3.619 123.085 120.200 -1.224 0.000 2.283 99 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 99 E C 0.093 175.861 176.600 -1.386 0.000 0.893 99 E CA -0.103 55.690 56.400 -1.011 0.000 0.798 99 E CB 2.241 31.622 29.700 -0.533 0.000 1.242 99 E HN 0.425 nan 8.360 nan 0.000 0.414 100 S N 2.572 117.445 115.700 -1.378 0.000 2.370 100 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 100 S C 1.835 176.132 174.600 -0.505 0.000 1.033 100 S CA 2.320 59.904 58.200 -1.027 0.000 1.011 100 S CB -0.130 62.603 63.200 -0.777 0.000 0.852 100 S HN 0.643 nan 8.310 nan 0.000 0.457 101 S N 0.844 116.299 115.700 -0.408 0.000 2.399 101 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 101 S C 1.896 176.388 174.600 -0.180 0.000 1.022 101 S CA 1.547 59.607 58.200 -0.233 0.000 0.983 101 S CB -0.620 62.470 63.200 -0.185 0.000 0.803 101 S HN 0.730 nan 8.310 nan 0.000 0.480 102 S N -0.733 114.831 115.700 -0.227 0.000 2.526 102 S HA 0.533 5.003 4.470 -0.000 0.000 0.220 102 S C 1.657 176.182 174.600 -0.124 0.000 1.017 102 S CA 0.514 58.623 58.200 -0.151 0.000 0.930 102 S CB -0.121 62.991 63.200 -0.145 0.000 0.856 102 S HN 1.425 nan 8.310 nan 0.000 0.497 103 G N 1.705 110.384 108.800 -0.202 0.000 2.184 103 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 103 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 103 G C 0.076 175.001 174.900 0.042 0.000 0.975 103 G CA 0.267 45.361 45.100 -0.010 0.000 0.642 103 G HN 0.513 nan 8.290 nan 0.000 0.536 104 I N 1.737 122.232 120.570 -0.125 0.000 2.598 104 I HA 0.447 4.617 4.170 -0.000 0.000 0.284 104 I C 0.969 177.097 176.117 0.019 0.000 1.140 104 I CA 0.167 61.442 61.300 -0.042 0.000 1.420 104 I CB 0.498 38.447 38.000 -0.085 0.000 1.387 104 I HN 0.416 nan 8.210 nan 0.000 0.553 105 A N 7.002 129.899 122.820 0.128 0.000 2.288 105 A HA 0.573 4.893 4.320 -0.000 0.000 0.320 105 A C -0.091 177.494 177.584 0.002 0.000 1.217 105 A CA -0.588 51.514 52.037 0.108 0.000 0.840 105 A CB 0.709 19.796 19.000 0.144 0.000 1.179 105 A HN 0.743 nan 8.150 nan 0.000 0.504 106 E N 1.642 121.807 120.200 -0.059 0.000 2.182 106 E HA 0.414 4.764 4.350 -0.000 0.000 0.258 106 E C -1.658 174.906 176.600 -0.060 0.000 0.879 106 E CA -0.179 56.199 56.400 -0.038 0.000 0.754 106 E CB 1.263 31.018 29.700 0.092 0.000 1.162 106 E HN 0.574 nan 8.360 nan 0.000 0.419 107 F N 2.162 122.072 119.950 -0.067 0.000 2.394 107 F HA 0.376 4.903 4.527 -0.000 0.000 0.340 107 F C -0.495 175.187 175.800 -0.197 0.000 1.105 107 F CA -0.183 57.783 58.000 -0.057 0.000 1.124 107 F CB 0.755 39.705 39.000 -0.084 0.000 1.145 107 F HN 0.386 nan 8.300 nan 0.000 0.505 108 W N 5.831 127.166 121.300 0.058 0.000 2.619 108 W HA 0.563 5.223 4.660 -0.000 0.000 0.327 108 W C -1.308 175.143 176.519 -0.113 0.000 1.027 108 W CA -0.594 56.726 57.345 -0.042 0.000 1.233 108 W CB 1.117 30.540 29.460 -0.061 0.000 1.370 108 W HN 0.015 nan 8.180 nan 0.000 0.453 109 I N 4.834 125.409 120.570 0.008 0.000 2.389 109 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 109 I C 0.174 176.212 176.117 -0.130 0.000 0.999 109 I CA -1.137 60.097 61.300 -0.110 0.000 1.129 109 I CB 1.146 39.043 38.000 -0.171 0.000 1.288 109 I HN 0.543 nan 8.210 nan 0.000 0.444 110 N N 5.227 123.812 118.700 -0.191 0.000 2.716 110 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 110 N C 1.151 176.028 175.510 -1.054 0.000 1.033 110 N CA 1.252 53.949 53.050 -0.589 0.000 0.727 110 N CB -0.994 37.372 38.487 -0.203 0.000 0.950 110 N HN 1.124 nan 8.380 nan 0.000 0.541 111 G N -2.476 105.905 108.800 -0.698 0.000 2.184 111 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 111 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 111 G C 0.153 175.126 174.900 0.121 0.000 0.975 111 G CA 0.774 45.700 45.100 -0.290 0.000 0.642 111 G HN 0.526 nan 8.290 nan 0.000 0.536 112 T N 3.641 118.216 114.554 0.034 0.000 2.767 112 T HA 0.568 4.918 4.350 -0.000 0.000 0.284 112 T C -2.326 172.264 174.700 -0.184 0.000 0.973 112 T CA -0.921 61.168 62.100 -0.018 0.000 0.996 112 T CB 2.606 71.432 68.868 -0.071 0.000 0.927 112 T HN 0.155 nan 8.240 nan 0.000 0.456 113 P HA 0.242 nan 4.420 nan 0.000 0.276 113 P C -0.397 176.602 177.300 -0.502 0.000 1.235 113 P CA -0.355 62.129 63.100 -1.027 0.000 0.772 113 P CB 0.748 31.695 31.700 -1.254 0.000 0.871 114 L N 2.771 123.751 121.223 -0.405 0.000 2.431 114 L HA 0.336 4.676 4.340 -0.000 0.000 0.260 114 L C 0.724 177.486 176.870 -0.179 0.000 1.098 114 L CA -1.431 53.290 54.840 -0.198 0.000 0.800 114 L CB 0.584 42.594 42.059 -0.081 0.000 1.210 114 L HN 0.101 nan 8.230 nan 0.000 0.465 115 V N 1.410 121.264 119.914 -0.101 0.000 2.557 115 V HA -0.059 4.061 4.120 -0.000 0.000 0.301 115 V C 0.610 176.676 176.094 -0.048 0.000 1.026 115 V CA 0.022 62.277 62.300 -0.076 0.000 1.137 115 V CB -0.003 31.793 31.823 -0.045 0.000 0.917 115 V HN 0.604 nan 8.190 nan 0.000 0.484 116 K N 4.723 125.086 120.400 -0.061 0.000 2.436 116 K HA 0.204 4.524 4.320 -0.000 0.000 0.275 116 K C 0.035 176.639 176.600 0.007 0.000 0.999 116 K CA 0.024 56.292 56.287 -0.031 0.000 0.980 116 K CB 0.394 32.868 32.500 -0.043 0.000 0.919 116 K HN 0.520 nan 8.250 nan 0.000 0.484 117 K N 0.459 120.882 120.400 0.040 0.000 2.349 117 K HA 0.604 4.924 4.320 -0.000 0.000 0.243 117 K C -0.347 176.296 176.600 0.072 0.000 1.058 117 K CA -0.993 55.326 56.287 0.054 0.000 0.871 117 K CB 2.118 34.662 32.500 0.074 0.000 1.337 117 K HN 0.764 nan 8.250 nan 0.000 0.469 118 G N 0.801 109.649 108.800 0.081 0.000 2.731 118 G HA2 0.669 4.629 3.960 -0.000 0.000 0.298 118 G HA3 0.669 4.629 3.960 -0.000 0.000 0.298 118 G C -1.327 173.654 174.900 0.135 0.000 1.424 118 G CA -0.712 44.456 45.100 0.114 0.000 1.029 118 G HN 0.496 nan 8.290 nan 0.000 0.518 119 L N -0.990 120.365 121.223 0.220 0.000 2.556 119 L HA 0.780 5.120 4.340 -0.000 0.000 0.257 119 L C 0.274 177.316 176.870 0.286 0.000 0.955 119 L CA -1.377 53.579 54.840 0.194 0.000 0.850 119 L CB 2.002 44.127 42.059 0.110 0.000 1.398 119 L HN 0.634 nan 8.230 nan 0.000 0.412 120 R N 0.540 121.134 120.500 0.158 0.000 3.422 120 R HA -0.189 4.151 4.340 -0.000 0.000 0.267 120 R C -0.082 176.429 176.300 0.350 0.000 1.074 120 R CA 1.044 57.222 56.100 0.131 0.000 0.718 120 R CB -1.342 28.914 30.300 -0.074 0.000 1.157 120 R HN 0.958 nan 8.270 nan 0.000 0.440 121 Q N 0.342 120.272 119.800 0.216 0.000 2.263 121 Q HA 0.170 4.510 4.340 -0.000 0.000 0.289 121 Q C 1.338 177.406 176.000 0.113 0.000 1.061 121 Q CA 1.566 57.441 55.803 0.120 0.000 0.927 121 Q CB 0.352 29.124 28.738 0.057 0.000 1.154 121 Q HN 0.479 nan 8.270 nan 0.000 0.378 122 G N 2.893 111.720 108.800 0.045 0.000 2.217 122 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.246 122 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.246 122 G C -0.413 174.547 174.900 0.101 0.000 0.990 122 G CA 0.193 45.317 45.100 0.041 0.000 0.627 122 G HN 0.721 nan 8.290 nan 0.000 0.522 123 Y N 0.598 120.946 120.300 0.080 0.000 2.301 123 Y HA 0.620 5.170 4.550 -0.000 0.000 0.328 123 Y C -0.331 175.653 175.900 0.139 0.000 1.242 123 Y CA -0.954 57.248 58.100 0.169 0.000 1.323 123 Y CB 0.447 39.002 38.460 0.159 0.000 1.266 123 Y HN 0.021 nan 8.280 nan 0.000 0.527 124 F N 5.246 124.871 119.950 -0.542 0.000 2.426 124 F HA 0.341 4.868 4.527 -0.000 0.000 0.348 124 F C -0.292 175.130 175.800 -0.629 0.000 1.124 124 F CA -1.001 56.807 58.000 -0.321 0.000 1.008 124 F CB 1.384 40.270 39.000 -0.191 0.000 1.139 124 F HN 0.369 nan 8.300 nan 0.000 0.452 125 V N 4.516 124.451 119.914 0.036 0.000 2.529 125 V HA 0.169 4.288 4.120 -0.000 0.000 0.292 125 V C 0.470 176.651 176.094 0.144 0.000 1.028 125 V CA -0.312 62.051 62.300 0.105 0.000 1.074 125 V CB 0.502 32.382 31.823 0.095 0.000 0.958 125 V HN 0.666 nan 8.190 nan 0.000 0.481 126 E N 4.191 124.490 120.200 0.166 0.000 2.404 126 E HA 0.403 4.753 4.350 -0.000 0.000 0.261 126 E C 0.411 177.162 176.600 0.251 0.000 1.074 126 E CA 0.594 57.094 56.400 0.166 0.000 0.917 126 E CB 1.660 31.442 29.700 0.137 0.000 0.965 126 E HN 1.011 nan 8.360 nan 0.000 0.433 127 A N 2.391 125.312 122.820 0.169 0.000 2.450 127 A HA 0.192 4.512 4.320 -0.000 0.000 0.281 127 A C -0.150 177.490 177.584 0.094 0.000 1.372 127 A CA -0.273 51.863 52.037 0.164 0.000 0.886 127 A CB 0.399 19.472 19.000 0.122 0.000 1.462 127 A HN 0.705 nan 8.150 nan 0.000 0.514 128 Q N -1.830 118.013 119.800 0.071 0.000 2.452 128 Q HA -0.117 4.223 4.340 -0.000 0.000 0.318 128 Q C -2.327 173.726 176.000 0.089 0.000 1.386 128 Q CA 0.858 56.700 55.803 0.067 0.000 0.872 128 Q CB -2.258 26.509 28.738 0.049 0.000 1.151 128 Q HN 0.625 nan 8.270 nan 0.000 0.417 129 P HA 0.370 nan 4.420 nan 0.000 0.282 129 P C -0.448 176.737 177.300 -0.192 0.000 1.259 129 P CA -0.412 62.527 63.100 -0.268 0.000 0.826 129 P CB 0.959 32.012 31.700 -1.077 0.000 1.064 130 K N 1.698 121.955 120.400 -0.238 0.000 2.263 130 K HA 0.502 4.822 4.320 -0.000 0.000 0.272 130 K C -0.442 175.975 176.600 -0.306 0.000 1.033 130 K CA -0.327 55.758 56.287 -0.337 0.000 0.884 130 K CB 0.333 32.514 32.500 -0.531 0.000 1.107 130 K HN 0.411 nan 8.250 nan 0.000 0.460 131 I N 4.465 124.871 120.570 -0.273 0.000 2.362 131 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 131 I C -0.568 175.407 176.117 -0.237 0.000 0.994 131 I CA -1.103 60.007 61.300 -0.316 0.000 1.158 131 I CB 1.573 39.401 38.000 -0.286 0.000 1.315 131 I HN 0.274 nan 8.210 nan 0.000 0.451 132 V N 6.469 126.224 119.914 -0.265 0.000 2.876 132 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 132 V C -1.601 174.363 176.094 -0.217 0.000 1.085 132 V CA -0.628 61.578 62.300 -0.156 0.000 0.945 132 V CB 2.280 34.075 31.823 -0.047 0.000 1.017 132 V HN 0.500 nan 8.190 nan 0.000 0.428 133 L N 4.345 125.489 121.223 -0.131 0.000 2.346 133 L HA 0.990 5.330 4.340 -0.000 0.000 0.274 133 L C 1.070 177.760 176.870 -0.301 0.000 1.007 133 L CA 1.150 55.885 54.840 -0.175 0.000 0.818 133 L CB 1.385 43.472 42.059 0.046 0.000 1.284 133 L HN 1.290 nan 8.230 nan 0.000 0.424 134 G N 1.288 109.711 108.800 -0.630 0.000 2.284 134 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.230 134 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.230 134 G C 0.245 174.922 174.900 -0.371 0.000 1.021 134 G CA -0.183 44.429 45.100 -0.813 0.000 0.619 134 G HN 0.474 nan 8.290 nan 0.000 0.510 135 Q N -0.096 119.489 119.800 -0.358 0.000 2.456 135 Q HA 0.581 4.921 4.340 -0.000 0.000 0.283 135 Q C -1.166 174.741 176.000 -0.154 0.000 1.084 135 Q CA -0.775 54.811 55.803 -0.361 0.000 0.801 135 Q CB 1.950 30.076 28.738 -1.020 0.000 1.434 135 Q HN 0.314 nan 8.270 nan 0.000 0.419 136 E N 1.620 121.832 120.200 0.019 0.000 2.197 136 E HA 0.205 4.555 4.350 -0.000 0.000 0.281 136 E C -0.977 175.737 176.600 0.190 0.000 0.995 136 E CA -0.319 56.138 56.400 0.095 0.000 0.808 136 E CB 1.089 30.860 29.700 0.120 0.000 1.093 136 E HN 0.415 nan 8.360 nan 0.000 0.394 137 Q N 2.487 122.366 119.800 0.133 0.000 2.261 137 Q HA 0.156 4.496 4.340 -0.000 0.000 0.252 137 Q C -0.343 175.663 176.000 0.010 0.000 0.915 137 Q CA -0.212 55.654 55.803 0.104 0.000 0.915 137 Q CB 1.022 29.791 28.738 0.052 0.000 1.204 137 Q HN 0.360 nan 8.270 nan 0.000 0.421 138 D N -0.013 120.366 120.400 -0.035 0.000 2.469 138 D HA 0.057 4.697 4.640 -0.000 0.000 0.213 138 D C 0.087 176.356 176.300 -0.051 0.000 1.135 138 D CA 0.388 54.359 54.000 -0.048 0.000 0.834 138 D CB 0.727 41.497 40.800 -0.050 0.000 1.009 138 D HN 0.476 nan 8.370 nan 0.000 0.507 139 S N -0.997 114.661 115.700 -0.071 0.000 2.810 139 S HA 0.329 4.799 4.470 -0.000 0.000 0.315 139 S C -0.613 174.002 174.600 0.024 0.000 1.138 139 S CA -0.774 57.404 58.200 -0.036 0.000 0.889 139 S CB 1.182 64.333 63.200 -0.082 0.000 1.236 139 S HN -0.029 nan 8.310 nan 0.000 0.548 140 Y N 1.471 121.719 120.300 -0.087 0.000 2.530 140 Y HA 0.470 5.020 4.550 -0.000 0.000 0.340 140 Y C 1.294 177.136 175.900 -0.095 0.000 1.247 140 Y CA 0.311 58.364 58.100 -0.078 0.000 1.727 140 Y CB -0.662 37.762 38.460 -0.059 0.000 1.613 140 Y HN 1.206 nan 8.280 nan 0.000 0.464 141 G N 1.974 110.613 108.800 -0.268 0.000 2.231 141 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.206 141 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.206 141 G C 0.390 175.110 174.900 -0.301 0.000 0.996 141 G CA -0.188 44.735 45.100 -0.294 0.000 0.645 141 G HN 1.191 nan 8.290 nan 0.000 0.498 142 G N -1.139 107.397 108.800 -0.440 0.000 2.933 142 G HA2 0.577 4.537 3.960 -0.000 0.000 0.203 142 G HA3 0.577 4.537 3.960 -0.000 0.000 0.203 142 G C -0.032 174.364 174.900 -0.840 0.000 1.170 142 G CA 0.486 44.993 45.100 -0.988 0.000 0.880 142 G HN 0.913 nan 8.290 nan 0.000 0.573 143 K N 0.168 120.151 120.400 -0.694 0.000 3.419 143 K HA -0.151 4.169 4.320 -0.000 0.000 0.272 143 K C -0.511 175.948 176.600 -0.234 0.000 0.973 143 K CA 0.127 56.198 56.287 -0.359 0.000 0.749 143 K CB -1.241 31.143 32.500 -0.192 0.000 1.403 143 K HN 0.194 nan 8.250 nan 0.000 0.456 144 F N 0.620 120.524 119.950 -0.077 0.000 2.435 144 F HA 0.249 4.776 4.527 -0.000 0.000 0.316 144 F C 1.148 176.929 175.800 -0.031 0.000 1.220 144 F CA -0.655 57.304 58.000 -0.068 0.000 1.241 144 F CB 0.355 39.301 39.000 -0.090 0.000 1.234 144 F HN 0.092 nan 8.300 nan 0.000 0.569 145 D N -0.028 120.500 120.400 0.214 0.000 2.602 145 D HA 0.175 4.814 4.640 -0.000 0.000 0.245 145 D C 0.789 177.150 176.300 0.103 0.000 1.325 145 D CA -0.494 53.579 54.000 0.122 0.000 0.952 145 D CB 1.058 41.915 40.800 0.095 0.000 1.317 145 D HN 0.502 nan 8.370 nan 0.000 0.577 146 R N 1.806 122.356 120.500 0.084 0.000 2.117 146 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 146 R C 1.520 177.855 176.300 0.059 0.000 1.143 146 R CA 2.073 58.211 56.100 0.063 0.000 0.968 146 R CB 0.032 30.364 30.300 0.054 0.000 0.863 146 R HN 0.445 nan 8.270 nan 0.000 0.444 147 S N -0.766 114.974 115.700 0.067 0.000 2.561 147 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 147 S C 1.251 175.913 174.600 0.104 0.000 0.977 147 S CA 0.490 58.733 58.200 0.071 0.000 0.926 147 S CB 0.270 63.509 63.200 0.064 0.000 0.769 147 S HN 0.460 nan 8.310 nan 0.000 0.533 148 Q N 1.519 121.395 119.800 0.126 0.000 2.217 148 Q HA 0.226 4.566 4.340 -0.000 0.000 0.217 148 Q C 0.164 176.260 176.000 0.160 0.000 0.844 148 Q CA -0.057 55.858 55.803 0.188 0.000 0.957 148 Q CB 0.900 29.784 28.738 0.244 0.000 1.127 148 Q HN 0.685 nan 8.270 nan 0.000 0.503 149 S N 0.220 115.971 115.700 0.085 0.000 2.562 149 S HA 0.182 4.652 4.470 -0.000 0.000 0.281 149 S C -0.383 174.223 174.600 0.010 0.000 1.333 149 S CA -0.647 57.563 58.200 0.018 0.000 1.052 149 S CB 0.488 63.676 63.200 -0.019 0.000 0.884 149 S HN 0.247 nan 8.310 nan 0.000 0.506 150 F N 3.513 123.316 119.950 -0.245 0.000 2.405 150 F HA 0.573 5.100 4.527 -0.000 0.000 0.355 150 F C -0.741 174.844 175.800 -0.357 0.000 1.121 150 F CA -0.802 56.964 58.000 -0.389 0.000 1.112 150 F CB 0.748 39.468 39.000 -0.467 0.000 1.126 150 F HN 0.462 nan 8.300 nan 0.000 0.481 151 V N 6.772 126.118 119.914 -0.947 0.000 2.417 151 V HA 0.912 5.032 4.120 -0.000 0.000 0.291 151 V C 0.309 175.771 176.094 -1.054 0.000 1.024 151 V CA 0.163 62.058 62.300 -0.675 0.000 0.861 151 V CB 0.452 32.050 31.823 -0.375 0.000 0.985 151 V HN 1.209 nan 8.190 nan 0.000 0.436 152 G N 4.832 113.282 108.800 -0.584 0.000 2.250 152 G HA2 0.077 4.037 3.960 -0.000 0.000 0.252 152 G HA3 0.077 4.037 3.960 -0.000 0.000 0.252 152 G C -1.249 173.787 174.900 0.227 0.000 1.325 152 G CA -0.727 44.137 45.100 -0.394 0.000 1.091 152 G HN 0.611 nan 8.290 nan 0.000 0.476 153 E N -0.542 119.901 120.200 0.404 0.000 2.222 153 E HA 0.690 5.040 4.350 -0.000 0.000 0.267 153 E C -0.955 176.083 176.600 0.731 0.000 0.884 153 E CA -0.656 56.111 56.400 0.610 0.000 0.764 153 E CB 2.726 32.777 29.700 0.585 0.000 1.169 153 E HN 0.458 nan 8.360 nan 0.000 0.413 154 I N 1.678 122.634 120.570 0.643 0.000 2.498 154 I HA 0.566 4.736 4.170 -0.000 0.000 0.290 154 I C 0.048 176.278 176.117 0.188 0.000 1.032 154 I CA -0.496 61.056 61.300 0.420 0.000 1.073 154 I CB 2.109 40.271 38.000 0.269 0.000 1.251 154 I HN 0.632 nan 8.210 nan 0.000 0.426 155 G N 2.274 111.035 108.800 -0.065 0.000 2.766 155 G HA2 0.422 4.382 3.960 -0.000 0.000 0.288 155 G HA3 0.422 4.382 3.960 -0.000 0.000 0.288 155 G C -1.008 173.267 174.900 -1.042 0.000 1.408 155 G CA -0.455 44.193 45.100 -0.754 0.000 0.852 155 G HN 0.554 nan 8.290 nan 0.000 0.487 156 D N -0.795 118.564 120.400 -1.735 0.000 2.686 156 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 156 D C 0.154 176.240 176.300 -0.357 0.000 1.160 156 D CA 0.533 54.044 54.000 -0.814 0.000 0.645 156 D CB -0.523 40.214 40.800 -0.106 0.000 1.039 156 D HN 0.269 nan 8.370 nan 0.000 0.423 157 L N 0.988 121.792 121.223 -0.698 0.000 2.281 157 L HA 0.380 4.719 4.340 -0.000 0.000 0.285 157 L C -0.846 175.897 176.870 -0.212 0.000 1.074 157 L CA -0.298 54.479 54.840 -0.106 0.000 0.817 157 L CB -0.055 42.038 42.059 0.058 0.000 1.168 157 L HN 0.005 nan 8.230 nan 0.000 0.434 158 Y N 5.257 125.575 120.300 0.031 0.000 2.477 158 Y HA 0.604 5.154 4.550 -0.000 0.000 0.347 158 Y C 0.012 175.697 175.900 -0.359 0.000 0.981 158 Y CA -0.687 57.244 58.100 -0.281 0.000 1.033 158 Y CB 2.138 40.248 38.460 -0.585 0.000 1.245 158 Y HN 0.556 nan 8.280 nan 0.000 0.455 159 M N 3.768 123.177 119.600 -0.318 0.000 2.213 159 M HA 0.372 4.852 4.480 -0.000 0.000 0.286 159 M C -2.051 174.196 176.300 -0.088 0.000 1.008 159 M CA -0.329 54.933 55.300 -0.064 0.000 0.937 159 M CB 1.604 34.252 32.600 0.080 0.000 1.600 159 M HN 0.700 nan 8.290 nan 0.000 0.450 160 W N 2.751 124.181 121.300 0.218 0.000 2.578 160 W HA 0.276 4.936 4.660 -0.000 0.000 0.346 160 W C 0.425 177.069 176.519 0.209 0.000 1.075 160 W CA -0.466 56.989 57.345 0.183 0.000 1.233 160 W CB 1.226 30.763 29.460 0.128 0.000 1.358 160 W HN 0.638 nan 8.180 nan 0.000 0.574 161 D N 0.004 120.642 120.400 0.397 0.000 2.413 161 D HA 0.006 4.646 4.640 -0.000 0.000 0.237 161 D C 0.123 176.575 176.300 0.253 0.000 1.171 161 D CA 0.083 54.273 54.000 0.318 0.000 0.839 161 D CB -0.150 40.797 40.800 0.246 0.000 0.950 161 D HN 0.159 nan 8.370 nan 0.000 0.499 162 S N -1.814 114.031 115.700 0.242 0.000 2.651 162 S HA 0.531 5.001 4.470 -0.000 0.000 0.279 162 S C -0.596 174.019 174.600 0.025 0.000 1.148 162 S CA -0.971 57.291 58.200 0.102 0.000 0.837 162 S CB 1.663 64.900 63.200 0.062 0.000 1.138 162 S HN -0.087 nan 8.310 nan 0.000 0.478 163 V N 2.375 122.248 119.914 -0.068 0.000 2.405 163 V HA 0.257 4.377 4.120 -0.000 0.000 0.264 163 V C -0.326 175.664 176.094 -0.174 0.000 1.048 163 V CA -0.478 61.743 62.300 -0.132 0.000 0.966 163 V CB 0.024 31.757 31.823 -0.150 0.000 1.015 163 V HN 0.699 nan 8.190 nan 0.000 0.477 164 L N 9.983 131.049 121.223 -0.261 0.000 2.410 164 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 164 L C -1.540 175.143 176.870 -0.313 0.000 1.152 164 L CA -1.128 53.483 54.840 -0.380 0.000 0.855 164 L CB 0.312 42.000 42.059 -0.618 0.000 1.129 164 L HN 0.452 nan 8.230 nan 0.000 0.463 165 P HA 0.155 nan 4.420 nan 0.000 0.272 165 P C -2.258 174.851 177.300 -0.319 0.000 1.230 165 P CA -1.413 61.557 63.100 -0.215 0.000 0.788 165 P CB 0.099 31.701 31.700 -0.162 0.000 0.949 166 P HA -0.233 nan 4.420 nan 0.000 0.217 166 P C 1.565 178.629 177.300 -0.393 0.000 1.151 166 P CA 1.755 64.588 63.100 -0.446 0.000 0.849 166 P CB -0.154 31.502 31.700 -0.072 0.000 0.787 167 E N -0.747 119.308 120.200 -0.242 0.000 2.110 167 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 167 E C 1.350 177.810 176.600 -0.234 0.000 0.988 167 E CA 1.278 57.564 56.400 -0.191 0.000 0.804 167 E CB -1.253 28.368 29.700 -0.131 0.000 0.745 167 E HN 0.271 nan 8.360 nan 0.000 0.458 168 N N 0.929 119.451 118.700 -0.296 0.000 2.331 168 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 168 N C 1.908 177.177 175.510 -0.401 0.000 1.019 168 N CA 0.610 53.456 53.050 -0.340 0.000 0.881 168 N CB -0.102 38.138 38.487 -0.411 0.000 0.972 168 N HN 0.187 nan 8.380 nan 0.000 0.435 169 I N 1.417 121.685 120.570 -0.503 0.000 2.142 169 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 169 I C 2.236 178.169 176.117 -0.306 0.000 1.078 169 I CA 0.799 61.780 61.300 -0.532 0.000 1.343 169 I CB -1.120 36.236 38.000 -1.072 0.000 1.046 169 I HN 0.096 nan 8.210 nan 0.000 0.405 170 L N 0.036 121.087 121.223 -0.287 0.000 2.042 170 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 170 L C 2.692 179.512 176.870 -0.084 0.000 1.076 170 L CA 1.289 56.072 54.840 -0.095 0.000 0.749 170 L CB -0.700 41.315 42.059 -0.073 0.000 0.893 170 L HN 0.208 nan 8.230 nan 0.000 0.432 171 S N -0.107 115.507 115.700 -0.142 0.000 2.359 171 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 171 S C 2.175 176.690 174.600 -0.142 0.000 1.039 171 S CA 1.508 59.626 58.200 -0.136 0.000 1.042 171 S CB -0.350 62.764 63.200 -0.144 0.000 0.915 171 S HN 0.536 nan 8.310 nan 0.000 0.439 172 A N 0.410 123.152 122.820 -0.129 0.000 1.908 172 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 172 A C 1.988 179.428 177.584 -0.240 0.000 1.181 172 A CA 1.855 53.848 52.037 -0.073 0.000 0.627 172 A CB -1.025 18.049 19.000 0.124 0.000 0.818 172 A HN 0.614 nan 8.150 nan 0.000 0.445 173 Y N 0.661 120.644 120.300 -0.529 0.000 2.181 173 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 173 Y C 2.281 177.924 175.900 -0.427 0.000 1.146 173 Y CA 2.228 59.816 58.100 -0.853 0.000 1.164 173 Y CB -0.567 37.624 38.460 -0.449 0.000 0.982 173 Y HN 0.459 nan 8.280 nan 0.000 0.515 174 Q N -0.701 118.843 119.800 -0.426 0.000 2.436 174 Q HA 0.113 4.453 4.340 -0.000 0.000 0.209 174 Q C 1.357 177.180 176.000 -0.295 0.000 0.965 174 Q CA 0.816 56.375 55.803 -0.407 0.000 0.910 174 Q CB 0.029 28.630 28.738 -0.227 0.000 0.980 174 Q HN 0.729 nan 8.270 nan 0.000 0.491 175 G N 0.825 109.478 108.800 -0.245 0.000 2.148 175 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 175 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 175 G C 0.319 175.156 174.900 -0.106 0.000 0.993 175 G CA 0.248 45.253 45.100 -0.158 0.000 0.661 175 G HN 0.329 nan 8.290 nan 0.000 0.518 176 T N -0.149 114.335 114.554 -0.116 0.000 3.444 176 T HA 0.617 4.967 4.350 -0.000 0.000 0.265 176 T C -2.150 172.489 174.700 -0.102 0.000 1.537 176 T CA -1.305 60.743 62.100 -0.087 0.000 1.530 176 T CB 2.228 71.052 68.868 -0.072 0.000 0.958 176 T HN 0.257 nan 8.240 nan 0.000 0.684 177 P HA 0.314 nan 4.420 nan 0.000 0.271 177 P C -0.052 177.219 177.300 -0.048 0.000 1.218 177 P CA -0.641 62.363 63.100 -0.160 0.000 0.780 177 P CB 0.955 32.331 31.700 -0.540 0.000 0.901 178 L N 4.557 125.839 121.223 0.098 0.000 2.467 178 L HA 0.227 4.567 4.340 -0.000 0.000 0.270 178 L C -1.778 175.306 176.870 0.356 0.000 1.205 178 L CA -1.149 53.808 54.840 0.196 0.000 0.828 178 L CB -1.032 41.121 42.059 0.156 0.000 1.101 178 L HN 0.323 nan 8.230 nan 0.000 0.479 179 P HA 0.131 nan 4.420 nan 0.000 0.266 179 P C -1.295 176.154 177.300 0.250 0.000 1.193 179 P CA -0.048 63.189 63.100 0.228 0.000 0.770 179 P CB 0.574 32.370 31.700 0.162 0.000 0.836 180 A N 2.566 125.376 122.820 -0.017 0.000 2.343 180 A HA 0.404 4.724 4.320 -0.000 0.000 0.316 180 A C 0.804 178.311 177.584 -0.128 0.000 1.104 180 A CA -0.543 51.229 52.037 -0.441 0.000 0.768 180 A CB 0.692 19.017 19.000 -1.125 0.000 1.213 180 A HN 0.585 nan 8.150 nan 0.000 0.456 181 N N 2.140 120.829 118.700 -0.018 0.000 2.422 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.181 181 N C 0.773 176.324 175.510 0.070 0.000 1.080 181 N CA 0.953 54.039 53.050 0.060 0.000 0.893 181 N CB -0.247 38.309 38.487 0.116 0.000 0.973 181 N HN 0.623 nan 8.380 nan 0.000 0.456 182 I N -0.966 119.639 120.570 0.060 0.000 2.685 182 I HA 0.126 4.296 4.170 -0.000 0.000 0.251 182 I C -0.228 175.945 176.117 0.093 0.000 1.102 182 I CA 0.355 61.719 61.300 0.107 0.000 1.442 182 I CB 0.148 38.246 38.000 0.162 0.000 1.194 182 I HN -0.035 nan 8.210 nan 0.000 0.448 183 L N 0.797 122.046 121.223 0.043 0.000 2.431 183 L HA 0.498 4.838 4.340 -0.000 0.000 0.266 183 L C -1.206 175.631 176.870 -0.056 0.000 0.978 183 L CA -0.316 54.556 54.840 0.053 0.000 0.822 183 L CB 1.612 43.752 42.059 0.136 0.000 1.310 183 L HN 0.003 nan 8.230 nan 0.000 0.409 184 D N 1.578 121.951 120.400 -0.045 0.000 2.686 184 D HA 0.061 4.701 4.640 -0.000 0.000 0.249 184 D C 0.452 176.646 176.300 -0.177 0.000 1.260 184 D CA -0.398 53.525 54.000 -0.128 0.000 0.910 184 D CB 1.373 42.181 40.800 0.014 0.000 1.323 184 D HN 0.606 nan 8.370 nan 0.000 0.561 185 W N 3.413 124.234 121.300 -0.797 0.000 2.325 185 W HA -0.183 4.477 4.660 -0.000 0.000 0.299 185 W C 1.023 177.397 176.519 -0.242 0.000 1.215 185 W CA 0.985 57.993 57.345 -0.562 0.000 1.244 185 W CB 0.453 29.446 29.460 -0.779 0.000 1.140 185 W HN 0.584 nan 8.180 nan 0.000 0.523 186 Q N -0.826 118.962 119.800 -0.020 0.000 2.444 186 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 186 Q C 0.513 176.503 176.000 -0.016 0.000 0.948 186 Q CA 0.544 56.355 55.803 0.014 0.000 0.946 186 Q CB 0.326 29.156 28.738 0.154 0.000 1.027 186 Q HN 0.104 nan 8.270 nan 0.000 0.513 187 A N 0.884 123.692 122.820 -0.020 0.000 3.453 187 A HA 0.325 4.645 4.320 -0.000 0.000 0.262 187 A C -1.181 176.457 177.584 0.091 0.000 1.026 187 A CA -0.496 51.558 52.037 0.029 0.000 0.938 187 A CB 0.221 19.229 19.000 0.013 0.000 1.246 187 A HN 0.173 nan 8.150 nan 0.000 0.546 188 L N 0.724 121.969 121.223 0.037 0.000 2.276 188 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 188 L C -0.172 176.802 176.870 0.173 0.000 1.061 188 L CA -0.164 54.730 54.840 0.089 0.000 0.807 188 L CB 1.038 43.052 42.059 -0.076 0.000 1.177 188 L HN 0.465 nan 8.230 nan 0.000 0.429 189 N N 3.506 122.271 118.700 0.108 0.000 2.439 189 N HA 0.462 5.202 4.740 -0.000 0.000 0.249 189 N C -1.625 173.906 175.510 0.035 0.000 1.003 189 N CA -0.214 52.767 53.050 -0.114 0.000 0.942 189 N CB 0.451 38.741 38.487 -0.327 0.000 1.115 189 N HN 0.459 nan 8.380 nan 0.000 0.505 190 Y N -0.414 119.836 120.300 -0.083 0.000 2.588 190 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 190 Y C -1.155 174.691 175.900 -0.091 0.000 1.065 190 Y CA -1.195 56.875 58.100 -0.049 0.000 1.038 190 Y CB 1.219 39.711 38.460 0.053 0.000 1.297 190 Y HN 0.228 nan 8.280 nan 0.000 0.467 191 E N 2.773 122.974 120.200 0.002 0.000 2.218 191 E HA 0.460 4.810 4.350 -0.000 0.000 0.263 191 E C -1.334 175.223 176.600 -0.073 0.000 0.879 191 E CA -0.699 55.647 56.400 -0.090 0.000 0.762 191 E CB 2.632 32.269 29.700 -0.104 0.000 1.166 191 E HN 0.610 nan 8.360 nan 0.000 0.415 192 I N 3.431 123.964 120.570 -0.061 0.000 2.416 192 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 192 I C -0.006 175.996 176.117 -0.192 0.000 1.051 192 I CA -0.220 60.992 61.300 -0.147 0.000 1.375 192 I CB 0.332 38.290 38.000 -0.070 0.000 1.407 192 I HN 0.221 nan 8.210 nan 0.000 0.516 193 R N 5.271 125.577 120.500 -0.323 0.000 2.388 193 R HA 0.590 4.930 4.340 -0.000 0.000 0.314 193 R C 0.170 176.357 176.300 -0.188 0.000 0.959 193 R CA -0.246 55.660 56.100 -0.325 0.000 0.851 193 R CB 1.307 31.205 30.300 -0.670 0.000 1.168 193 R HN 0.926 nan 8.270 nan 0.000 0.472 194 G N 2.342 111.113 108.800 -0.047 0.000 2.499 194 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.232 194 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.232 194 G C -1.189 173.775 174.900 0.106 0.000 1.251 194 G CA -0.356 44.772 45.100 0.048 0.000 0.917 194 G HN 0.492 nan 8.290 nan 0.000 0.580 195 Y N 1.640 121.930 120.300 -0.016 0.000 2.636 195 Y HA 0.564 5.114 4.550 -0.000 0.000 0.341 195 Y C 0.295 176.165 175.900 -0.049 0.000 1.169 195 Y CA -0.960 57.128 58.100 -0.021 0.000 1.498 195 Y CB -0.084 38.379 38.460 0.004 0.000 1.362 195 Y HN 0.569 nan 8.280 nan 0.000 0.494 196 V N 6.930 126.757 119.914 -0.145 0.000 2.577 196 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 196 V C -0.529 175.413 176.094 -0.254 0.000 1.042 196 V CA -0.950 61.124 62.300 -0.377 0.000 0.872 196 V CB 2.031 33.547 31.823 -0.512 0.000 0.998 196 V HN 0.290 nan 8.190 nan 0.000 0.423 197 I N 5.005 125.414 120.570 -0.268 0.000 2.433 197 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 197 I C -0.126 175.977 176.117 -0.024 0.000 1.001 197 I CA -0.709 60.527 61.300 -0.106 0.000 1.119 197 I CB 2.069 40.005 38.000 -0.107 0.000 1.289 197 I HN 0.481 nan 8.210 nan 0.000 0.438 198 I N 6.254 126.844 120.570 0.034 0.000 2.371 198 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 198 I C 0.426 176.556 176.117 0.022 0.000 1.028 198 I CA -0.101 61.221 61.300 0.037 0.000 1.345 198 I CB 0.415 38.424 38.000 0.015 0.000 1.407 198 I HN 0.350 nan 8.210 nan 0.000 0.501 199 K N 6.586 127.005 120.400 0.031 0.000 2.480 199 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 199 K C -2.664 173.955 176.600 0.032 0.000 0.990 199 K CA -1.981 54.329 56.287 0.038 0.000 0.857 199 K CB 2.068 34.605 32.500 0.062 0.000 1.384 199 K HN 0.077 nan 8.250 nan 0.000 0.446 200 P HA 0.010 nan 4.420 nan 0.000 0.266 200 P C -0.475 176.811 177.300 -0.022 0.000 1.195 200 P CA -0.450 62.650 63.100 -0.002 0.000 0.768 200 P CB 0.335 32.035 31.700 -0.001 0.000 0.838 201 L N 5.154 126.316 121.223 -0.103 0.000 2.369 201 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 201 L C 0.719 177.416 176.870 -0.287 0.000 1.108 201 L CA 0.395 55.052 54.840 -0.304 0.000 0.852 201 L CB 0.088 41.903 42.059 -0.407 0.000 1.169 201 L HN 0.271 nan 8.230 nan 0.000 0.452 202 V N 3.003 122.764 119.914 -0.256 0.000 3.556 202 V HA 0.159 4.279 4.120 -0.000 0.000 0.287 202 V C 0.772 176.875 176.094 0.015 0.000 1.422 202 V CA 0.143 62.407 62.300 -0.061 0.000 1.038 202 V CB -0.246 31.623 31.823 0.078 0.000 0.850 202 V HN 0.916 nan 8.190 nan 0.000 0.437 203 W N -0.484 120.833 121.300 0.029 0.000 3.132 203 W HA 0.661 5.321 4.660 0.000 0.000 0.364 203 W C -0.144 176.328 176.519 -0.077 0.000 1.129 203 W CA -0.446 56.875 57.345 -0.041 0.000 1.815 203 W CB -0.461 28.930 29.460 -0.114 0.000 1.099 203 W HN 0.061 nan 8.180 nan 0.000 0.605 204 V N 0.000 119.814 119.914 -0.167 0.000 2.409 204 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 204 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 204 V CB 0.000 31.671 31.823 -0.254 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556