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 1ggx_1_C DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGTVNGHE FEIEGEGEGR PYEGHNTVKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEAS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER TEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.076 176.094 -0.030 0.000 1.182 7 V CA 0.000 62.315 62.300 0.025 0.000 1.235 7 V CB 0.000 31.870 31.823 0.078 0.000 1.184 8 I N 3.334 123.916 120.570 0.020 0.000 2.307 8 I HA 0.329 4.498 4.170 -0.001 0.000 0.287 8 I C 0.086 176.280 176.117 0.128 0.000 1.054 8 I CA -0.304 60.985 61.300 -0.019 0.000 1.218 8 I CB 0.856 38.847 38.000 -0.015 0.000 1.398 8 I HN 0.210 nan 8.210 nan 0.000 0.475 9 K N 4.807 125.237 120.400 0.050 0.000 2.120 9 K HA 0.158 4.478 4.320 -0.001 0.000 0.245 9 K C 0.942 177.709 176.600 0.279 0.000 1.024 9 K CA -0.250 56.121 56.287 0.140 0.000 0.906 9 K CB 0.755 33.301 32.500 0.076 0.000 1.051 9 K HN 0.452 nan 8.250 nan 0.000 0.491 10 E N -0.022 120.344 120.200 0.278 0.000 2.118 10 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 10 E C 0.013 176.837 176.600 0.374 0.000 0.992 10 E CA 1.169 57.778 56.400 0.347 0.000 0.804 10 E CB -0.052 29.778 29.700 0.217 0.000 0.741 10 E HN 0.336 nan 8.360 nan 0.000 0.458 11 F N 0.526 120.569 119.950 0.155 0.000 2.507 11 F HA 0.446 4.973 4.527 -0.001 0.000 0.325 11 F C -1.037 174.832 175.800 0.116 0.000 1.116 11 F CA -0.928 57.163 58.000 0.153 0.000 0.930 11 F CB 1.085 40.150 39.000 0.108 0.000 1.146 11 F HN -0.290 nan 8.300 nan 0.000 0.447 12 M N 6.158 125.417 119.600 -0.569 0.000 2.433 12 M HA 0.458 4.937 4.480 -0.001 0.000 0.290 12 M C -0.851 175.190 176.300 -0.432 0.000 1.173 12 M CA -0.480 54.554 55.300 -0.443 0.000 0.905 12 M CB 2.913 35.363 32.600 -0.251 0.000 1.692 12 M HN 0.645 nan 8.290 nan 0.000 0.462 13 R N 1.639 121.939 120.500 -0.333 0.000 2.758 13 R HA 0.900 5.239 4.340 -0.001 0.000 0.265 13 R C -1.047 175.294 176.300 0.067 0.000 1.016 13 R CA -0.558 55.430 56.100 -0.187 0.000 1.040 13 R CB 1.811 32.014 30.300 -0.163 0.000 1.152 13 R HN 0.614 nan 8.270 nan 0.000 0.503 14 F N -1.872 118.062 119.950 -0.027 0.000 2.645 14 F HA 0.605 5.132 4.527 -0.001 0.000 0.310 14 F C -1.508 174.229 175.800 -0.105 0.000 1.102 14 F CA -1.295 56.654 58.000 -0.085 0.000 0.952 14 F CB 1.536 40.426 39.000 -0.184 0.000 1.326 14 F HN 0.188 nan 8.300 nan 0.000 0.456 15 K N 2.075 122.575 120.400 0.166 0.000 2.371 15 K HA 0.778 5.098 4.320 -0.001 0.000 0.251 15 K C -1.788 174.956 176.600 0.241 0.000 0.934 15 K CA -1.246 55.122 56.287 0.135 0.000 0.798 15 K CB 2.942 35.485 32.500 0.072 0.000 1.204 15 K HN 0.669 nan 8.250 nan 0.000 0.427 16 V N 2.160 122.254 119.914 0.300 0.000 2.925 16 V HA 0.618 4.737 4.120 -0.001 0.000 0.311 16 V C -1.651 174.626 176.094 0.305 0.000 1.104 16 V CA -0.758 61.777 62.300 0.392 0.000 0.954 16 V CB 2.122 34.326 31.823 0.636 0.000 1.022 16 V HN 0.820 nan 8.190 nan 0.000 0.427 17 R N 5.460 126.138 120.500 0.297 0.000 2.574 17 R HA 0.677 5.017 4.340 -0.001 0.000 0.288 17 R C -1.455 174.991 176.300 0.244 0.000 1.004 17 R CA -0.598 55.645 56.100 0.239 0.000 0.895 17 R CB 1.915 32.307 30.300 0.154 0.000 1.191 17 R HN 0.875 nan 8.270 nan 0.000 0.444 18 M N 3.248 123.011 119.600 0.271 0.000 2.465 18 M HA 0.426 4.906 4.480 -0.001 0.000 0.316 18 M C -1.474 174.865 176.300 0.064 0.000 1.121 18 M CA -0.437 54.974 55.300 0.185 0.000 0.934 18 M CB 2.233 34.996 32.600 0.272 0.000 1.692 18 M HN 0.652 nan 8.290 nan 0.000 0.444 19 E N 2.707 122.878 120.200 -0.048 0.000 2.185 19 E HA 0.656 5.006 4.350 -0.001 0.000 0.261 19 E C -0.770 175.659 176.600 -0.284 0.000 0.879 19 E CA -0.620 55.687 56.400 -0.156 0.000 0.756 19 E CB 2.276 31.921 29.700 -0.093 0.000 1.152 19 E HN 0.902 nan 8.360 nan 0.000 0.416 20 G N 1.091 109.484 108.800 -0.680 0.000 2.708 20 G HA2 0.697 4.656 3.960 -0.001 0.000 0.289 20 G HA3 0.697 4.656 3.960 -0.001 0.000 0.289 20 G C -0.978 173.505 174.900 -0.695 0.000 1.416 20 G CA -0.631 44.064 45.100 -0.675 0.000 0.829 20 G HN 0.378 nan 8.290 nan 0.000 0.480 21 T N -2.921 111.570 114.554 -0.105 0.000 2.956 21 T HA 0.676 5.026 4.350 -0.001 0.000 0.312 21 T C -1.503 173.367 174.700 0.284 0.000 1.151 21 T CA -0.721 61.447 62.100 0.114 0.000 1.024 21 T CB 1.907 70.800 68.868 0.041 0.000 1.140 21 T HN 0.949 nan 8.240 nan 0.000 0.473 22 V N 2.955 123.036 119.914 0.279 0.000 2.567 22 V HA 0.460 4.579 4.120 -0.001 0.000 0.298 22 V C -0.309 175.855 176.094 0.115 0.000 1.047 22 V CA -0.973 61.371 62.300 0.073 0.000 0.880 22 V CB 1.288 32.793 31.823 -0.529 0.000 1.009 22 V HN 1.083 nan 8.190 nan 0.000 0.429 23 N N 3.937 122.716 118.700 0.132 0.000 2.727 23 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 23 N C 1.168 176.762 175.510 0.140 0.000 1.048 23 N CA 2.026 55.155 53.050 0.132 0.000 0.714 23 N CB -0.964 37.600 38.487 0.128 0.000 0.959 23 N HN 1.566 nan 8.380 nan 0.000 0.544 24 G N -1.670 107.210 108.800 0.133 0.000 2.199 24 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.254 24 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.254 24 G C -0.112 174.892 174.900 0.173 0.000 0.982 24 G CA 0.588 45.763 45.100 0.125 0.000 0.632 24 G HN 0.854 nan 8.290 nan 0.000 0.529 25 H N 1.962 121.131 119.070 0.164 0.000 2.640 25 H HA 0.552 5.108 4.556 -0.001 0.000 0.297 25 H C 0.630 176.151 175.328 0.322 0.000 1.073 25 H CA 0.064 56.250 56.048 0.230 0.000 1.305 25 H CB 0.443 30.373 29.762 0.280 0.000 1.404 25 H HN 0.600 nan 8.280 nan 0.000 0.459 26 E N 5.075 125.191 120.200 -0.139 0.000 2.319 26 E HA 0.398 4.748 4.350 -0.001 0.000 0.268 26 E C -1.103 175.508 176.600 0.018 0.000 1.050 26 E CA -0.788 55.572 56.400 -0.067 0.000 0.878 26 E CB 1.470 31.109 29.700 -0.103 0.000 1.066 26 E HN 0.458 nan 8.360 nan 0.000 0.406 27 F N -1.678 118.283 119.950 0.019 0.000 2.741 27 F HA 0.582 5.108 4.527 -0.001 0.000 0.311 27 F C -1.344 174.515 175.800 0.097 0.000 1.149 27 F CA -1.132 56.915 58.000 0.079 0.000 0.930 27 F CB 1.393 40.516 39.000 0.205 0.000 1.312 27 F HN 0.408 nan 8.300 nan 0.000 0.450 28 E N 1.494 121.865 120.200 0.284 0.000 2.317 28 E HA 0.752 5.101 4.350 -0.001 0.000 0.270 28 E C -1.525 175.277 176.600 0.337 0.000 0.885 28 E CA -0.924 55.595 56.400 0.198 0.000 0.760 28 E CB 3.392 33.163 29.700 0.118 0.000 1.227 28 E HN 0.626 nan 8.360 nan 0.000 0.434 29 I N 1.649 122.415 120.570 0.327 0.000 2.656 29 I HA 0.278 4.447 4.170 -0.001 0.000 0.292 29 I C -0.751 175.520 176.117 0.257 0.000 1.144 29 I CA -0.529 60.980 61.300 0.347 0.000 1.038 29 I CB 2.230 40.548 38.000 0.531 0.000 1.244 29 I HN 0.357 nan 8.210 nan 0.000 0.420 30 E N 3.502 123.806 120.200 0.173 0.000 2.238 30 E HA 0.754 5.103 4.350 -0.001 0.000 0.267 30 E C -0.546 176.096 176.600 0.069 0.000 0.887 30 E CA -0.768 55.709 56.400 0.129 0.000 0.769 30 E CB 3.041 32.801 29.700 0.100 0.000 1.187 30 E HN 0.784 nan 8.360 nan 0.000 0.416 31 G N 1.491 110.332 108.800 0.068 0.000 2.682 31 G HA2 0.539 4.499 3.960 -0.001 0.000 0.290 31 G HA3 0.539 4.499 3.960 -0.001 0.000 0.290 31 G C -1.334 173.572 174.900 0.010 0.000 1.425 31 G CA -0.576 44.532 45.100 0.012 0.000 0.807 31 G HN 0.405 nan 8.290 nan 0.000 0.482 32 E N -0.932 119.218 120.200 -0.084 0.000 2.290 32 E HA 0.577 4.926 4.350 -0.001 0.000 0.274 32 E C -0.323 176.019 176.600 -0.430 0.000 0.889 32 E CA -0.871 55.407 56.400 -0.204 0.000 0.760 32 E CB 2.571 32.194 29.700 -0.129 0.000 1.206 32 E HN 0.760 nan 8.360 nan 0.000 0.419 33 G N 1.578 109.780 108.800 -0.997 0.000 3.105 33 G HA2 0.764 4.723 3.960 -0.001 0.000 0.277 33 G HA3 0.764 4.723 3.960 -0.001 0.000 0.277 33 G C -1.161 173.179 174.900 -0.934 0.000 1.375 33 G CA -0.556 43.796 45.100 -1.247 0.000 0.962 33 G HN 0.583 nan 8.290 nan 0.000 0.541 34 E N -2.310 117.565 120.200 -0.541 0.000 2.403 34 E HA 0.595 4.944 4.350 -0.001 0.000 0.280 34 E C -0.546 176.007 176.600 -0.079 0.000 1.101 34 E CA -0.688 55.572 56.400 -0.233 0.000 0.856 34 E CB 1.224 30.862 29.700 -0.103 0.000 1.303 34 E HN 1.697 nan 8.360 nan 0.000 0.441 35 G N 0.324 109.136 108.800 0.020 0.000 2.340 35 G HA2 0.419 4.378 3.960 -0.001 0.000 0.299 35 G HA3 0.419 4.378 3.960 -0.001 0.000 0.299 35 G C -1.664 173.507 174.900 0.451 0.000 1.291 35 G CA -1.092 44.138 45.100 0.216 0.000 0.841 35 G HN 0.391 nan 8.290 nan 0.000 0.500 36 R N 1.476 122.278 120.500 0.503 0.000 2.352 36 R HA 0.327 4.666 4.340 -0.001 0.000 0.304 36 R C -1.745 174.785 176.300 0.383 0.000 1.104 36 R CA -1.730 54.634 56.100 0.440 0.000 0.991 36 R CB 2.466 33.010 30.300 0.407 0.000 1.140 36 R HN 0.311 nan 8.270 nan 0.000 0.540 37 P HA -0.216 nan 4.420 nan 0.000 0.218 37 P C 0.281 177.425 177.300 -0.259 0.000 1.146 37 P CA 1.570 64.537 63.100 -0.222 0.000 0.820 37 P CB 0.177 31.492 31.700 -0.642 0.000 0.778 38 Y N -0.516 119.848 120.300 0.107 0.000 2.482 38 Y HA 0.104 4.653 4.550 -0.001 0.000 0.270 38 Y C 2.333 178.297 175.900 0.108 0.000 1.152 38 Y CA 0.326 58.480 58.100 0.090 0.000 1.292 38 Y CB -0.208 38.297 38.460 0.075 0.000 1.070 38 Y HN -0.079 nan 8.280 nan 0.000 0.528 39 E N -0.720 119.638 120.200 0.262 0.000 2.389 39 E HA 0.186 4.536 4.350 -0.001 0.000 0.199 39 E C 1.586 178.232 176.600 0.076 0.000 0.978 39 E CA 0.762 57.309 56.400 0.246 0.000 0.912 39 E CB 0.329 30.262 29.700 0.390 0.000 0.907 39 E HN 0.344 nan 8.360 nan 0.000 0.494 40 G N 1.971 110.788 108.800 0.028 0.000 2.142 40 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.225 40 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.225 40 G C -0.148 174.535 174.900 -0.361 0.000 1.015 40 G CA -0.049 44.957 45.100 -0.156 0.000 0.716 40 G HN 0.246 nan 8.290 nan 0.000 0.508 41 H N -0.176 118.965 119.070 0.119 0.000 2.637 41 H HA 0.611 5.167 4.556 -0.001 0.000 0.363 41 H C 0.082 175.424 175.328 0.022 0.000 1.131 41 H CA -0.025 56.057 56.048 0.056 0.000 1.183 41 H CB 2.093 31.976 29.762 0.200 0.000 1.637 41 H HN 0.656 nan 8.280 nan 0.000 0.531 42 N N -0.240 118.448 118.700 -0.019 0.000 2.555 42 N HA 0.277 5.016 4.740 -0.001 0.000 0.265 42 N C -1.321 174.178 175.510 -0.018 0.000 1.135 42 N CA -0.726 52.255 53.050 -0.114 0.000 0.925 42 N CB 2.082 40.242 38.487 -0.545 0.000 1.662 42 N HN 0.528 nan 8.380 nan 0.000 0.489 43 T N -1.354 113.245 114.554 0.075 0.000 2.930 43 T HA 0.821 5.170 4.350 -0.001 0.000 0.290 43 T C -1.015 173.723 174.700 0.064 0.000 1.052 43 T CA -0.841 61.342 62.100 0.139 0.000 1.017 43 T CB 1.679 70.663 68.868 0.192 0.000 1.137 43 T HN 0.751 nan 8.240 nan 0.000 0.511 44 V N 0.273 120.246 119.914 0.099 0.000 3.048 44 V HA 0.729 4.848 4.120 -0.001 0.000 0.303 44 V C -1.687 174.424 176.094 0.028 0.000 1.214 44 V CA -0.922 61.397 62.300 0.032 0.000 0.984 44 V CB 2.244 34.218 31.823 0.253 0.000 1.054 44 V HN 1.174 nan 8.190 nan 0.000 0.430 45 K N 5.898 126.273 120.400 -0.042 0.000 2.413 45 K HA 0.671 4.990 4.320 -0.001 0.000 0.257 45 K C -1.663 174.898 176.600 -0.065 0.000 0.946 45 K CA -0.679 55.580 56.287 -0.046 0.000 0.823 45 K CB 1.292 33.758 32.500 -0.055 0.000 1.109 45 K HN 0.548 nan 8.250 nan 0.000 0.427 46 L N 2.725 123.901 121.223 -0.080 0.000 2.322 46 L HA 0.598 4.937 4.340 -0.001 0.000 0.269 46 L C -0.508 176.333 176.870 -0.048 0.000 1.012 46 L CA -0.911 53.881 54.840 -0.079 0.000 0.815 46 L CB 1.214 43.233 42.059 -0.066 0.000 1.295 46 L HN 0.595 nan 8.230 nan 0.000 0.438 47 K N 0.445 120.861 120.400 0.027 0.000 2.513 47 K HA 0.464 4.784 4.320 -0.001 0.000 0.251 47 K C -1.513 175.169 176.600 0.137 0.000 0.939 47 K CA -0.442 55.871 56.287 0.044 0.000 0.793 47 K CB 1.773 34.287 32.500 0.023 0.000 1.241 47 K HN 0.238 nan 8.250 nan 0.000 0.431 48 V N 4.851 124.859 119.914 0.158 0.000 2.415 48 V HA 0.116 4.236 4.120 -0.001 0.000 0.267 48 V C 1.110 177.299 176.094 0.158 0.000 1.042 48 V CA 0.520 62.951 62.300 0.220 0.000 1.000 48 V CB 0.536 32.483 31.823 0.207 0.000 1.015 48 V HN 1.007 nan 8.190 nan 0.000 0.478 49 T N 1.310 115.965 114.554 0.168 0.000 3.060 49 T HA 0.210 4.559 4.350 -0.001 0.000 0.249 49 T C 0.410 175.182 174.700 0.120 0.000 1.079 49 T CA -0.016 62.157 62.100 0.122 0.000 1.013 49 T CB 0.215 69.148 68.868 0.107 0.000 0.975 49 T HN 0.531 nan 8.240 nan 0.000 0.518 50 K N -0.331 120.165 120.400 0.160 0.000 2.569 50 K HA 0.461 4.780 4.320 -0.001 0.000 0.259 50 K C 0.148 176.871 176.600 0.205 0.000 0.932 50 K CA -0.033 56.340 56.287 0.143 0.000 0.833 50 K CB 1.163 33.726 32.500 0.106 0.000 1.340 50 K HN 0.196 nan 8.250 nan 0.000 0.429 51 G N 1.552 110.457 108.800 0.174 0.000 2.136 51 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.242 51 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.242 51 G C 0.195 175.304 174.900 0.348 0.000 0.989 51 G CA -0.005 45.242 45.100 0.244 0.000 0.682 51 G HN 0.871 nan 8.290 nan 0.000 0.522 52 G N 0.167 109.091 108.800 0.206 0.000 2.425 52 G HA2 0.747 4.706 3.960 -0.001 0.000 0.302 52 G HA3 0.747 4.706 3.960 -0.001 0.000 0.302 52 G C -1.215 173.738 174.900 0.088 0.000 1.159 52 G CA -0.509 44.669 45.100 0.129 0.000 0.865 52 G HN 0.344 nan 8.290 nan 0.000 0.515 53 P HA 0.259 nan 4.420 nan 0.000 0.278 53 P C -0.209 177.023 177.300 -0.113 0.000 1.238 53 P CA -0.419 62.668 63.100 -0.021 0.000 0.794 53 P CB 1.357 33.040 31.700 -0.029 0.000 0.955 54 L N 4.354 125.439 121.223 -0.231 0.000 2.453 54 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 54 L C -1.118 175.397 176.870 -0.591 0.000 1.182 54 L CA -1.345 53.154 54.840 -0.568 0.000 0.858 54 L CB 0.210 41.647 42.059 -1.036 0.000 1.120 54 L HN 0.322 nan 8.230 nan 0.000 0.474 55 P HA 0.084 nan 4.420 nan 0.000 0.249 55 P C -0.814 176.385 177.300 -0.168 0.000 1.544 55 P CA 0.189 63.103 63.100 -0.310 0.000 0.932 55 P CB -0.234 31.303 31.700 -0.272 0.000 1.524 56 F N -2.755 117.050 119.950 -0.241 0.000 2.685 56 F HA 0.776 5.302 4.527 -0.001 0.000 0.315 56 F C -0.838 174.804 175.800 -0.263 0.000 1.126 56 F CA -2.306 55.535 58.000 -0.266 0.000 0.950 56 F CB 0.352 39.156 39.000 -0.326 0.000 1.360 56 F HN -0.196 nan 8.300 nan 0.000 0.469 57 A N 2.359 125.163 122.820 -0.028 0.000 2.524 57 A HA 0.043 4.362 4.320 -0.001 0.000 0.250 57 A C 0.716 178.275 177.584 -0.041 0.000 1.078 57 A CA -0.120 51.845 52.037 -0.119 0.000 0.761 57 A CB -0.367 18.572 19.000 -0.101 0.000 1.012 57 A HN 1.055 nan 8.150 nan 0.000 0.500 58 W N 2.956 124.043 121.300 -0.355 0.000 2.374 58 W HA -0.159 4.500 4.660 -0.001 0.000 0.288 58 W C 0.431 176.979 176.519 0.049 0.000 1.218 58 W CA 1.952 59.184 57.345 -0.188 0.000 1.245 58 W CB -0.133 29.166 29.460 -0.267 0.000 1.126 58 W HN 0.848 nan 8.180 nan 0.000 0.545 59 D N 1.320 121.789 120.400 0.115 0.000 2.190 59 D HA -0.252 4.388 4.640 -0.001 0.000 0.200 59 D C 2.017 178.526 176.300 0.349 0.000 0.992 59 D CA 2.297 56.403 54.000 0.176 0.000 0.854 59 D CB -0.646 40.077 40.800 -0.128 0.000 0.936 59 D HN 0.497 nan 8.370 nan 0.000 0.462 60 I N -2.201 118.527 120.570 0.263 0.000 2.830 60 I HA -0.102 4.067 4.170 -0.001 0.000 0.263 60 I C 1.845 178.152 176.117 0.316 0.000 1.230 60 I CA 0.823 62.416 61.300 0.487 0.000 1.480 60 I CB -0.223 38.012 38.000 0.391 0.000 1.095 60 I HN -0.087 nan 8.210 nan 0.000 0.455 61 L N 1.004 122.187 121.223 -0.067 0.000 2.408 61 L HA 0.040 4.379 4.340 -0.001 0.000 0.215 61 L C 2.864 179.585 176.870 -0.248 0.000 1.081 61 L CA 0.852 55.456 54.840 -0.392 0.000 0.840 61 L CB -0.420 41.173 42.059 -0.777 0.000 1.002 61 L HN 0.369 nan 8.230 nan 0.000 0.468 62 S N 0.886 116.606 115.700 0.033 0.000 2.387 62 S HA -0.101 4.368 4.470 -0.001 0.000 0.230 62 S C -0.639 174.142 174.600 0.302 0.000 1.035 62 S CA 1.043 59.477 58.200 0.390 0.000 1.014 62 S CB -1.726 61.827 63.200 0.588 0.000 0.836 62 S HN 0.234 nan 8.310 nan 0.000 0.466 63 P HA 0.132 nan 4.420 nan 0.000 0.245 63 P C 0.864 178.207 177.300 0.073 0.000 1.212 63 P CA 0.558 63.710 63.100 0.086 0.000 0.774 63 P CB 0.011 31.737 31.700 0.042 0.000 0.999 64 Q N -1.672 118.143 119.800 0.024 0.000 2.392 64 Q HA 0.182 4.521 4.340 -0.001 0.000 0.203 64 Q C 0.586 176.594 176.000 0.013 0.000 0.917 64 Q CA 0.292 56.141 55.803 0.076 0.000 0.939 64 Q CB -0.233 28.472 28.738 -0.055 0.000 1.063 64 Q HN 0.338 nan 8.270 nan 0.000 0.516 70 K N 0.756 121.114 120.400 -0.071 0.000 2.520 70 K HA 0.044 4.363 4.320 -0.001 0.000 0.197 70 K C 1.647 178.207 176.600 -0.067 0.000 1.043 70 K CA 0.567 56.797 56.287 -0.095 0.000 0.944 70 K CB -0.191 32.163 32.500 -0.243 0.000 0.770 70 K HN 0.398 nan 8.250 nan 0.000 0.480 71 V N 0.436 120.349 119.914 -0.002 0.000 2.970 71 V HA -0.167 3.953 4.120 -0.001 0.000 0.260 71 V C 0.846 176.775 176.094 -0.275 0.000 1.100 71 V CA 1.135 63.325 62.300 -0.184 0.000 1.122 71 V CB -0.433 31.157 31.823 -0.388 0.000 0.721 71 V HN 0.215 nan 8.190 nan 0.000 0.483 72 Y N -0.753 119.469 120.300 -0.129 0.000 2.461 72 Y HA 0.299 4.848 4.550 -0.001 0.000 0.277 72 Y C 0.914 176.764 175.900 -0.084 0.000 1.182 72 Y CA -0.275 57.773 58.100 -0.087 0.000 1.276 72 Y CB 0.010 38.460 38.460 -0.018 0.000 1.087 72 Y HN -0.004 nan 8.280 nan 0.000 0.519 73 V N 1.999 121.939 119.914 0.043 0.000 2.470 73 V HA -0.030 4.089 4.120 -0.001 0.000 0.276 73 V C 0.449 176.585 176.094 0.070 0.000 1.040 73 V CA -0.901 61.405 62.300 0.011 0.000 1.008 73 V CB 0.819 32.646 31.823 0.007 0.000 0.990 73 V HN 0.151 nan 8.190 nan 0.000 0.477 74 K N 4.395 124.779 120.400 -0.026 0.000 2.383 74 K HA 0.164 4.483 4.320 -0.001 0.000 0.286 74 K C -0.695 175.870 176.600 -0.057 0.000 1.051 74 K CA -0.142 56.153 56.287 0.014 0.000 0.974 74 K CB 0.097 32.588 32.500 -0.014 0.000 0.968 74 K HN 0.769 nan 8.250 nan 0.000 0.475 75 H N 3.762 122.815 119.070 -0.027 0.000 2.495 75 H HA 0.341 4.896 4.556 -0.001 0.000 0.348 75 H C -2.204 173.098 175.328 -0.044 0.000 1.113 75 H CA -1.714 54.299 56.048 -0.058 0.000 1.195 75 H CB 1.411 31.114 29.762 -0.098 0.000 1.521 75 H HN 0.578 nan 8.280 nan 0.000 0.509 76 P HA 0.100 nan 4.420 nan 0.000 0.272 76 P C 0.284 177.592 177.300 0.014 0.000 1.223 76 P CA -0.230 62.869 63.100 -0.002 0.000 0.784 76 P CB 0.893 32.558 31.700 -0.059 0.000 0.923 77 A N 2.262 125.098 122.820 0.026 0.000 2.024 77 A HA -0.190 4.129 4.320 -0.001 0.000 0.220 77 A C 1.500 179.090 177.584 0.011 0.000 1.164 77 A CA 1.951 54.002 52.037 0.024 0.000 0.643 77 A CB -1.027 17.989 19.000 0.027 0.000 0.806 77 A HN 0.702 nan 8.150 nan 0.000 0.451 78 D N -0.914 119.496 120.400 0.016 0.000 2.340 78 D HA 0.093 4.732 4.640 -0.001 0.000 0.220 78 D C 0.235 176.529 176.300 -0.010 0.000 1.039 78 D CA 0.053 54.072 54.000 0.031 0.000 0.866 78 D CB -0.198 40.660 40.800 0.097 0.000 0.913 78 D HN 0.443 nan 8.370 nan 0.000 0.523 79 I N 2.496 123.011 120.570 -0.091 0.000 2.390 79 I HA 0.200 4.370 4.170 -0.001 0.000 0.283 79 I C -2.313 173.699 176.117 -0.175 0.000 1.016 79 I CA -2.368 58.807 61.300 -0.208 0.000 1.151 79 I CB 1.945 39.707 38.000 -0.397 0.000 1.293 79 I HN -0.311 nan 8.210 nan 0.000 0.458 80 P HA -0.090 nan 4.420 nan 0.000 0.261 80 P C -0.538 176.614 177.300 -0.247 0.000 1.183 80 P CA 0.109 63.123 63.100 -0.144 0.000 0.761 80 P CB 0.828 32.475 31.700 -0.088 0.000 0.785 81 D N 2.937 123.166 120.400 -0.284 0.000 2.558 81 D HA -0.019 4.621 4.640 -0.001 0.000 0.221 81 D C 1.161 177.280 176.300 -0.302 0.000 1.143 81 D CA -0.595 53.087 54.000 -0.529 0.000 1.010 81 D CB -0.436 40.088 40.800 -0.460 0.000 1.068 81 D HN 0.285 nan 8.370 nan 0.000 0.511 82 Y N 3.332 123.410 120.300 -0.370 0.000 2.062 82 Y HA -0.341 4.209 4.550 -0.001 0.000 0.276 82 Y C 1.831 177.550 175.900 -0.301 0.000 1.189 82 Y CA 2.041 59.977 58.100 -0.274 0.000 1.130 82 Y CB 0.169 38.478 38.460 -0.253 0.000 0.959 82 Y HN 0.194 nan 8.280 nan 0.000 0.499 83 K N -0.135 120.005 120.400 -0.434 0.000 2.057 83 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 83 K C 2.178 178.655 176.600 -0.204 0.000 1.049 83 K CA 1.770 57.675 56.287 -0.636 0.000 0.931 83 K CB -0.178 31.811 32.500 -0.852 0.000 0.714 83 K HN 0.312 nan 8.250 nan 0.000 0.440 84 K N 0.803 121.107 120.400 -0.160 0.000 2.057 84 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 84 K C 2.048 178.708 176.600 0.099 0.000 1.050 84 K CA 1.016 57.307 56.287 0.006 0.000 0.935 84 K CB -0.108 32.322 32.500 -0.115 0.000 0.715 84 K HN 0.088 nan 8.250 nan 0.000 0.439 85 L N 1.222 122.420 121.223 -0.041 0.000 2.265 85 L HA -0.157 4.182 4.340 -0.001 0.000 0.215 85 L C 2.475 179.311 176.870 -0.057 0.000 1.117 85 L CA 1.086 55.905 54.840 -0.035 0.000 0.782 85 L CB -0.584 41.428 42.059 -0.078 0.000 0.914 85 L HN 0.239 nan 8.230 nan 0.000 0.441 86 S N -0.629 114.980 115.700 -0.152 0.000 2.447 86 S HA -0.054 4.415 4.470 -0.001 0.000 0.233 86 S C 0.715 175.184 174.600 -0.218 0.000 1.006 86 S CA 0.108 58.155 58.200 -0.255 0.000 0.957 86 S CB -0.481 62.475 63.200 -0.406 0.000 0.773 86 S HN 0.131 nan 8.310 nan 0.000 0.507 87 F N 2.710 122.676 119.950 0.027 0.000 2.375 87 F HA 0.382 4.908 4.527 -0.001 0.000 0.313 87 F C -0.783 175.047 175.800 0.049 0.000 1.176 87 F CA -2.075 55.975 58.000 0.083 0.000 1.142 87 F CB 0.310 39.405 39.000 0.159 0.000 1.275 87 F HN -0.095 nan 8.300 nan 0.000 0.544 88 P HA -0.121 nan 4.420 nan 0.000 0.223 88 P C 0.624 178.034 177.300 0.183 0.000 1.151 88 P CA 1.302 64.588 63.100 0.311 0.000 0.787 88 P CB 0.236 32.043 31.700 0.178 0.000 0.788 89 E N 0.491 120.694 120.200 0.005 0.000 2.023 89 E HA 0.103 4.452 4.350 -0.001 0.000 0.196 89 E C 1.542 177.985 176.600 -0.262 0.000 1.003 89 E CA 1.660 58.010 56.400 -0.083 0.000 0.809 89 E CB -0.971 28.675 29.700 -0.090 0.000 0.755 89 E HN 0.399 nan 8.360 nan 0.000 0.449 90 G N -0.898 107.532 108.800 -0.617 0.000 2.447 90 G HA2 0.111 4.071 3.960 -0.001 0.000 0.220 90 G HA3 0.111 4.071 3.960 -0.001 0.000 0.220 90 G C -0.853 173.791 174.900 -0.426 0.000 1.261 90 G CA -0.556 43.896 45.100 -1.079 0.000 1.000 90 G HN 0.445 nan 8.290 nan 0.000 0.515 91 F N -1.672 118.015 119.950 -0.439 0.000 2.711 91 F HA 0.915 5.442 4.527 -0.001 0.000 0.313 91 F C -0.726 175.037 175.800 -0.063 0.000 1.141 91 F CA -1.453 56.424 58.000 -0.206 0.000 0.941 91 F CB 1.236 40.131 39.000 -0.175 0.000 1.349 91 F HN 0.639 nan 8.300 nan 0.000 0.464 92 K N 1.430 121.880 120.400 0.083 0.000 2.328 92 K HA 0.514 4.833 4.320 -0.001 0.000 0.246 92 K C -1.751 174.993 176.600 0.240 0.000 0.955 92 K CA -0.759 55.501 56.287 -0.046 0.000 0.817 92 K CB 2.725 35.182 32.500 -0.072 0.000 1.208 92 K HN 0.841 nan 8.250 nan 0.000 0.432 93 W N 1.300 122.592 121.300 -0.013 0.000 3.127 93 W HA 0.544 5.203 4.660 -0.001 0.000 0.330 93 W C -1.165 175.278 176.519 -0.127 0.000 1.187 93 W CA -0.617 56.713 57.345 -0.025 0.000 1.198 93 W CB 1.026 30.529 29.460 0.072 0.000 1.408 93 W HN 0.532 nan 8.180 nan 0.000 0.529 94 E N 1.996 122.281 120.200 0.141 0.000 2.392 94 E HA 0.667 5.017 4.350 -0.001 0.000 0.269 94 E C -1.260 175.398 176.600 0.096 0.000 0.924 94 E CA -1.204 55.195 56.400 -0.002 0.000 0.784 94 E CB 3.722 33.367 29.700 -0.092 0.000 1.292 94 E HN 0.453 nan 8.360 nan 0.000 0.447 95 R N 0.616 121.132 120.500 0.027 0.000 2.663 95 R HA 0.497 4.836 4.340 -0.001 0.000 0.267 95 R C -2.073 174.143 176.300 -0.139 0.000 1.038 95 R CA -0.510 55.567 56.100 -0.039 0.000 0.886 95 R CB 1.700 32.039 30.300 0.065 0.000 1.249 95 R HN 0.326 nan 8.270 nan 0.000 0.463 96 V N 3.797 123.597 119.914 -0.190 0.000 2.604 96 V HA 0.543 4.662 4.120 -0.001 0.000 0.305 96 V C -0.209 175.704 176.094 -0.303 0.000 1.043 96 V CA -0.699 61.478 62.300 -0.204 0.000 0.888 96 V CB 1.871 33.605 31.823 -0.147 0.000 0.995 96 V HN 0.710 nan 8.190 nan 0.000 0.429 97 M N 4.575 123.995 119.600 -0.300 0.000 2.085 97 M HA 0.469 4.949 4.480 -0.001 0.000 0.309 97 M C -0.932 175.244 176.300 -0.207 0.000 0.947 97 M CA -0.379 54.671 55.300 -0.416 0.000 0.918 97 M CB 1.532 33.845 32.600 -0.479 0.000 1.504 97 M HN 0.560 nan 8.290 nan 0.000 0.420 98 N N 3.668 122.237 118.700 -0.219 0.000 2.457 98 N HA 0.406 5.145 4.740 -0.001 0.000 0.250 98 N C -1.280 174.152 175.510 -0.130 0.000 0.982 98 N CA -0.054 52.944 53.050 -0.087 0.000 0.941 98 N CB 0.928 39.377 38.487 -0.063 0.000 1.120 98 N HN 0.361 nan 8.380 nan 0.000 0.505 99 F N 0.828 120.741 119.950 -0.063 0.000 2.375 99 F HA 0.139 4.665 4.527 -0.001 0.000 0.333 99 F C 2.091 177.858 175.800 -0.054 0.000 1.104 99 F CA -0.836 57.118 58.000 -0.075 0.000 1.149 99 F CB 0.978 39.992 39.000 0.024 0.000 1.190 99 F HN 0.469 nan 8.300 nan 0.000 0.533 100 E N -0.222 120.029 120.200 0.084 0.000 2.338 100 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 100 E C 0.325 177.026 176.600 0.169 0.000 1.007 100 E CA 1.336 57.801 56.400 0.108 0.000 0.849 100 E CB -0.384 29.369 29.700 0.090 0.000 0.774 100 E HN 0.652 nan 8.360 nan 0.000 0.506 101 D N -0.474 120.087 120.400 0.268 0.000 2.427 101 D HA 0.150 4.789 4.640 -0.001 0.000 0.224 101 D C 1.218 177.578 176.300 0.100 0.000 1.157 101 D CA 0.225 54.348 54.000 0.205 0.000 0.828 101 D CB 0.552 41.516 40.800 0.273 0.000 0.974 101 D HN 0.309 nan 8.370 nan 0.000 0.498 102 G N -0.539 108.298 108.800 0.061 0.000 2.254 102 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.225 102 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.225 102 G C 0.759 175.558 174.900 -0.167 0.000 1.003 102 G CA -0.141 44.938 45.100 -0.034 0.000 0.622 102 G HN 0.772 nan 8.290 nan 0.000 0.507 103 G N -0.228 108.379 108.800 -0.322 0.000 2.414 103 G HA2 0.535 4.494 3.960 -0.001 0.000 0.236 103 G HA3 0.535 4.494 3.960 -0.001 0.000 0.236 103 G C -0.236 174.393 174.900 -0.451 0.000 1.293 103 G CA 0.835 45.325 45.100 -1.017 0.000 0.869 103 G HN 1.212 nan 8.290 nan 0.000 0.556 104 V N 2.184 121.806 119.914 -0.488 0.000 2.760 104 V HA 0.527 4.646 4.120 -0.001 0.000 0.309 104 V C -0.379 175.650 176.094 -0.108 0.000 1.077 104 V CA -0.681 61.540 62.300 -0.131 0.000 0.910 104 V CB 2.039 33.784 31.823 -0.130 0.000 1.008 104 V HN 0.630 nan 8.190 nan 0.000 0.424 105 V N 2.903 122.795 119.914 -0.037 0.000 2.789 105 V HA 0.768 4.888 4.120 -0.001 0.000 0.311 105 V C -0.077 175.852 176.094 -0.275 0.000 1.073 105 V CA -0.462 61.713 62.300 -0.208 0.000 0.921 105 V CB 2.585 34.260 31.823 -0.246 0.000 1.009 105 V HN 1.041 nan 8.190 nan 0.000 0.426 106 T N 1.058 115.409 114.554 -0.340 0.000 2.863 106 T HA 0.880 5.230 4.350 -0.001 0.000 0.285 106 T C -0.924 173.582 174.700 -0.322 0.000 1.009 106 T CA -0.751 61.188 62.100 -0.267 0.000 0.989 106 T CB 1.832 70.586 68.868 -0.191 0.000 1.004 106 T HN 0.420 nan 8.240 nan 0.000 0.455 107 V N 1.511 121.284 119.914 -0.235 0.000 2.760 107 V HA 0.788 4.907 4.120 -0.001 0.000 0.309 107 V C -0.079 175.840 176.094 -0.291 0.000 1.077 107 V CA -0.775 61.391 62.300 -0.224 0.000 0.910 107 V CB 2.011 33.781 31.823 -0.089 0.000 1.008 107 V HN 1.163 nan 8.190 nan 0.000 0.424 108 T N 3.566 117.904 114.554 -0.360 0.000 2.886 108 T HA 0.594 4.943 4.350 -0.001 0.000 0.292 108 T C -1.237 173.108 174.700 -0.591 0.000 1.012 108 T CA -0.333 61.517 62.100 -0.417 0.000 0.982 108 T CB 1.634 70.348 68.868 -0.256 0.000 1.018 108 T HN 0.771 nan 8.240 nan 0.000 0.451 109 Q N 3.070 122.386 119.800 -0.807 0.000 2.379 109 Q HA 0.327 4.666 4.340 -0.001 0.000 0.278 109 Q C -2.102 173.535 176.000 -0.604 0.000 1.068 109 Q CA -0.605 54.684 55.803 -0.857 0.000 0.816 109 Q CB 2.523 30.277 28.738 -1.640 0.000 1.387 109 Q HN 0.822 nan 8.270 nan 0.000 0.413 110 D N 1.230 121.402 120.400 -0.379 0.000 2.505 110 D HA 0.439 5.079 4.640 -0.001 0.000 0.249 110 D C -1.351 174.829 176.300 -0.201 0.000 1.082 110 D CA -0.156 53.684 54.000 -0.266 0.000 0.839 110 D CB 1.653 42.361 40.800 -0.154 0.000 1.317 110 D HN 0.379 nan 8.370 nan 0.000 0.497 111 S N 1.595 117.112 115.700 -0.304 0.000 2.498 111 S HA 0.553 5.023 4.470 -0.001 0.000 0.317 111 S C -0.356 174.221 174.600 -0.039 0.000 1.090 111 S CA -0.692 57.414 58.200 -0.157 0.000 1.089 111 S CB 1.448 64.276 63.200 -0.620 0.000 0.997 111 S HN 0.570 nan 8.310 nan 0.000 0.470 112 S N 2.338 118.177 115.700 0.231 0.000 2.697 112 S HA 0.831 5.300 4.470 -0.001 0.000 0.289 112 S C -1.411 173.510 174.600 0.535 0.000 1.149 112 S CA -0.911 57.454 58.200 0.275 0.000 0.850 112 S CB 1.215 64.494 63.200 0.132 0.000 1.151 112 S HN 0.454 nan 8.310 nan 0.000 0.491 113 L N 1.046 122.540 121.223 0.453 0.000 2.343 113 L HA 0.600 4.939 4.340 -0.001 0.000 0.278 113 L C -1.201 175.766 176.870 0.162 0.000 0.996 113 L CA -0.103 54.947 54.840 0.350 0.000 0.831 113 L CB 1.143 43.447 42.059 0.408 0.000 1.232 113 L HN 0.875 nan 8.230 nan 0.000 0.413 114 Q N 3.618 123.472 119.800 0.090 0.000 2.274 114 Q HA 0.327 4.666 4.340 -0.001 0.000 0.268 114 Q C -0.829 175.178 176.000 0.012 0.000 1.015 114 Q CA -0.664 55.170 55.803 0.053 0.000 0.775 114 Q CB 1.795 30.570 28.738 0.062 0.000 1.256 114 Q HN 0.688 nan 8.270 nan 0.000 0.442 115 D N 1.756 122.159 120.400 0.005 0.000 2.708 115 D HA -0.203 4.436 4.640 -0.001 0.000 0.236 115 D C 0.754 177.032 176.300 -0.036 0.000 1.146 115 D CA 1.966 55.961 54.000 -0.008 0.000 0.662 115 D CB -0.940 39.860 40.800 0.001 0.000 1.059 115 D HN 1.063 nan 8.370 nan 0.000 0.428 116 G N -1.312 107.448 108.800 -0.066 0.000 2.162 116 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 116 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 116 G C 0.572 175.344 174.900 -0.214 0.000 0.976 116 G CA 0.553 45.576 45.100 -0.127 0.000 0.655 116 G HN 1.146 nan 8.290 nan 0.000 0.533 117 C N 0.404 119.599 119.300 -0.175 0.000 2.498 117 C HA 0.808 5.267 4.460 -0.001 0.000 0.316 117 C C 0.261 175.181 174.990 -0.116 0.000 1.209 117 C CA -1.691 57.219 59.018 -0.180 0.000 1.518 117 C CB 0.047 27.749 27.740 -0.063 0.000 2.147 117 C HN 0.317 nan 8.230 nan 0.000 0.483 118 F N 5.689 125.626 119.950 -0.023 0.000 2.484 118 F HA 0.500 5.027 4.527 -0.001 0.000 0.360 118 F C 0.713 176.454 175.800 -0.100 0.000 1.101 118 F CA -0.312 57.661 58.000 -0.044 0.000 1.251 118 F CB 0.480 39.415 39.000 -0.107 0.000 1.132 118 F HN 0.283 nan 8.300 nan 0.000 0.570 119 I N 4.679 125.371 120.570 0.204 0.000 2.389 119 I HA 0.213 4.382 4.170 -0.001 0.000 0.288 119 I C -0.962 175.314 176.117 0.264 0.000 0.999 119 I CA -0.986 60.396 61.300 0.136 0.000 1.129 119 I CB 1.080 39.166 38.000 0.144 0.000 1.288 119 I HN 0.329 nan 8.210 nan 0.000 0.444 120 Y N 4.711 125.115 120.300 0.173 0.000 2.352 120 Y HA 0.498 5.047 4.550 -0.001 0.000 0.339 120 Y C 0.072 176.021 175.900 0.082 0.000 0.992 120 Y CA -1.767 56.393 58.100 0.100 0.000 1.100 120 Y CB 1.519 40.061 38.460 0.137 0.000 1.192 120 Y HN 0.361 nan 8.280 nan 0.000 0.458 121 K N 2.622 123.113 120.400 0.151 0.000 2.450 121 K HA 0.690 5.009 4.320 -0.001 0.000 0.257 121 K C -1.352 175.216 176.600 -0.054 0.000 0.953 121 K CA -0.449 55.872 56.287 0.056 0.000 0.844 121 K CB 1.913 34.418 32.500 0.008 0.000 1.103 121 K HN 0.340 nan 8.250 nan 0.000 0.429 122 V N 2.604 122.506 119.914 -0.020 0.000 2.604 122 V HA 0.485 4.604 4.120 -0.001 0.000 0.305 122 V C -0.591 175.455 176.094 -0.080 0.000 1.043 122 V CA -1.046 61.187 62.300 -0.112 0.000 0.888 122 V CB 1.814 33.603 31.823 -0.058 0.000 0.995 122 V HN 0.607 nan 8.190 nan 0.000 0.429 123 K N 3.702 124.028 120.400 -0.122 0.000 2.376 123 K HA 0.637 4.957 4.320 -0.001 0.000 0.257 123 K C -1.603 174.986 176.600 -0.017 0.000 0.939 123 K CA -0.428 55.813 56.287 -0.077 0.000 0.809 123 K CB 2.562 34.997 32.500 -0.108 0.000 1.121 123 K HN 0.584 nan 8.250 nan 0.000 0.425 124 F N 3.937 123.785 119.950 -0.171 0.000 2.547 124 F HA 0.546 5.073 4.527 -0.001 0.000 0.316 124 F C -1.235 174.499 175.800 -0.111 0.000 1.121 124 F CA -0.848 57.075 58.000 -0.128 0.000 0.911 124 F CB 1.055 40.001 39.000 -0.089 0.000 1.179 124 F HN 0.371 nan 8.300 nan 0.000 0.443 125 I N 5.297 125.689 120.570 -0.297 0.000 2.468 125 I HA 0.442 4.611 4.170 -0.001 0.000 0.284 125 I C -0.250 175.684 176.117 -0.305 0.000 1.038 125 I CA -0.694 60.504 61.300 -0.171 0.000 1.083 125 I CB 1.840 39.761 38.000 -0.131 0.000 1.223 125 I HN 0.771 nan 8.210 nan 0.000 0.443 126 G N 5.926 114.679 108.800 -0.078 0.000 2.417 126 G HA2 0.690 4.650 3.960 -0.001 0.000 0.320 126 G HA3 0.690 4.650 3.960 -0.001 0.000 0.320 126 G C -0.764 174.227 174.900 0.150 0.000 1.204 126 G CA -0.481 44.659 45.100 0.067 0.000 0.923 126 G HN 0.473 nan 8.290 nan 0.000 0.466 127 V N 0.360 120.289 119.914 0.025 0.000 3.160 127 V HA 0.774 4.893 4.120 -0.001 0.000 0.310 127 V C 0.399 176.347 176.094 -0.243 0.000 1.181 127 V CA -1.075 61.206 62.300 -0.030 0.000 1.047 127 V CB 1.790 33.579 31.823 -0.057 0.000 1.068 127 V HN 0.817 nan 8.190 nan 0.000 0.441 128 N N -0.266 118.352 118.700 -0.137 0.000 2.747 128 N HA -0.191 4.549 4.740 -0.001 0.000 0.249 128 N C -0.952 174.396 175.510 -0.269 0.000 1.107 128 N CA 0.943 53.884 53.050 -0.183 0.000 0.707 128 N CB -1.527 36.839 38.487 -0.202 0.000 1.054 128 N HN 0.738 nan 8.380 nan 0.000 0.555 129 F N 0.834 120.739 119.950 -0.075 0.000 2.424 129 F HA 0.381 4.907 4.527 -0.001 0.000 0.356 129 F C -1.342 174.427 175.800 -0.051 0.000 1.110 129 F CA -1.811 56.135 58.000 -0.090 0.000 1.161 129 F CB 0.716 39.624 39.000 -0.153 0.000 1.115 129 F HN -0.066 nan 8.300 nan 0.000 0.507 130 P HA -0.033 nan 4.420 nan 0.000 0.265 130 P C 0.658 177.994 177.300 0.061 0.000 1.193 130 P CA 0.238 63.377 63.100 0.065 0.000 0.765 130 P CB 0.786 32.516 31.700 0.049 0.000 0.823 131 S N 1.630 117.354 115.700 0.041 0.000 2.419 131 S HA -0.187 4.282 4.470 -0.001 0.000 0.233 131 S C 1.054 175.657 174.600 0.006 0.000 1.016 131 S CA 1.546 59.763 58.200 0.027 0.000 0.974 131 S CB -0.736 62.477 63.200 0.022 0.000 0.786 131 S HN 0.558 nan 8.310 nan 0.000 0.492 132 D N 0.791 121.192 120.400 0.002 0.000 2.388 132 D HA 0.324 4.964 4.640 -0.001 0.000 0.221 132 D C 0.790 177.071 176.300 -0.033 0.000 1.133 132 D CA -0.069 53.922 54.000 -0.015 0.000 0.831 132 D CB -0.450 40.345 40.800 -0.009 0.000 0.962 132 D HN 0.430 nan 8.370 nan 0.000 0.502 133 G N 0.969 109.749 108.800 -0.033 0.000 2.580 133 G HA2 0.339 4.298 3.960 -0.001 0.000 0.278 133 G HA3 0.339 4.298 3.960 -0.001 0.000 0.278 133 G C -1.624 173.179 174.900 -0.162 0.000 1.212 133 G CA -1.297 43.755 45.100 -0.080 0.000 0.939 133 G HN -0.132 nan 8.290 nan 0.000 0.513 134 P HA -0.104 nan 4.420 nan 0.000 0.216 134 P C 2.036 179.166 177.300 -0.283 0.000 1.150 134 P CA 0.547 63.429 63.100 -0.363 0.000 0.837 134 P CB 0.123 31.409 31.700 -0.692 0.000 0.786 135 V N -0.886 118.857 119.914 -0.284 0.000 2.270 135 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 135 V C 2.252 178.246 176.094 -0.167 0.000 1.043 135 V CA 1.758 63.916 62.300 -0.235 0.000 1.014 135 V CB -1.036 30.526 31.823 -0.435 0.000 0.645 135 V HN 0.087 nan 8.190 nan 0.000 0.447 136 M N -0.667 118.856 119.600 -0.128 0.000 2.476 136 M HA -0.009 4.470 4.480 -0.001 0.000 0.262 136 M C 1.742 178.002 176.300 -0.068 0.000 1.079 136 M CA 1.134 56.395 55.300 -0.064 0.000 1.104 136 M CB -0.826 31.759 32.600 -0.024 0.000 1.409 136 M HN 0.341 nan 8.290 nan 0.000 0.467 137 Q N 0.529 120.275 119.800 -0.090 0.000 2.282 137 Q HA 0.135 4.474 4.340 -0.001 0.000 0.206 137 Q C -0.113 175.827 176.000 -0.100 0.000 0.878 137 Q CA 0.029 55.782 55.803 -0.084 0.000 0.944 137 Q CB 0.315 29.006 28.738 -0.079 0.000 1.100 137 Q HN 0.449 nan 8.270 nan 0.000 0.509 138 K N 1.054 121.379 120.400 -0.124 0.000 3.419 138 K HA -0.166 4.153 4.320 -0.001 0.000 0.272 138 K C 0.159 176.682 176.600 -0.128 0.000 0.973 138 K CA 0.308 56.508 56.287 -0.145 0.000 0.749 138 K CB -0.521 31.887 32.500 -0.153 0.000 1.403 138 K HN -0.017 nan 8.250 nan 0.000 0.456 139 K N 0.018 120.338 120.400 -0.132 0.000 2.399 139 K HA 0.031 4.350 4.320 -0.001 0.000 0.204 139 K C 0.691 177.224 176.600 -0.112 0.000 1.023 139 K CA 0.397 56.617 56.287 -0.111 0.000 1.127 139 K CB 0.776 33.210 32.500 -0.111 0.000 0.856 139 K HN 0.556 nan 8.250 nan 0.000 0.514 140 T N -1.783 112.694 114.554 -0.128 0.000 2.922 140 T HA 0.532 4.881 4.350 -0.001 0.000 0.285 140 T C 0.617 175.257 174.700 -0.101 0.000 1.005 140 T CA -0.614 61.416 62.100 -0.117 0.000 1.061 140 T CB 1.289 70.075 68.868 -0.137 0.000 1.007 140 T HN -0.018 nan 8.240 nan 0.000 0.502 141 M N 1.915 121.466 119.600 -0.082 0.000 3.189 141 M HA 0.424 4.904 4.480 -0.001 0.000 0.365 141 M C 0.583 176.877 176.300 -0.010 0.000 1.447 141 M CA -0.362 54.916 55.300 -0.036 0.000 0.739 141 M CB 0.636 33.225 32.600 -0.017 0.000 1.411 141 M HN 1.284 nan 8.290 nan 0.000 0.494 142 G N 0.156 108.926 108.800 -0.049 0.000 2.730 142 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 142 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 142 G C -1.355 173.532 174.900 -0.023 0.000 1.343 142 G CA -1.105 44.002 45.100 0.012 0.000 0.826 142 G HN 0.492 nan 8.290 nan 0.000 0.582 143 W N 0.628 122.014 121.300 0.143 0.000 2.303 143 W HA 0.605 5.265 4.660 -0.001 0.000 0.334 143 W C 0.879 177.457 176.519 0.098 0.000 1.197 143 W CA -0.578 56.835 57.345 0.114 0.000 1.262 143 W CB 0.750 30.252 29.460 0.069 0.000 1.153 143 W HN 0.520 nan 8.180 nan 0.000 0.596 144 E N 0.940 121.361 120.200 0.368 0.000 2.345 144 E HA 0.394 4.743 4.350 -0.001 0.000 0.259 144 E C 0.039 176.736 176.600 0.162 0.000 1.117 144 E CA -0.347 56.189 56.400 0.228 0.000 0.913 144 E CB 0.899 30.706 29.700 0.178 0.000 1.057 144 E HN 0.479 nan 8.360 nan 0.000 0.432 145 A N 1.434 124.314 122.820 0.099 0.000 2.466 145 A HA 0.284 4.603 4.320 -0.001 0.000 0.238 145 A C 0.370 177.947 177.584 -0.013 0.000 1.074 145 A CA 0.164 52.225 52.037 0.039 0.000 0.774 145 A CB 0.115 19.135 19.000 0.033 0.000 1.015 145 A HN 0.575 nan 8.150 nan 0.000 0.498 146 S N 0.000 115.655 115.700 -0.076 0.000 2.709 146 S HA 0.847 5.316 4.470 -0.001 0.000 0.302 146 S C -0.564 173.965 174.600 -0.119 0.000 1.127 146 S CA -0.504 57.624 58.200 -0.120 0.000 0.905 146 S CB 1.869 64.929 63.200 -0.234 0.000 1.151 146 S HN 0.786 nan 8.310 nan 0.000 0.510 147 T N 1.265 115.756 114.554 -0.105 0.000 2.965 147 T HA 0.429 4.778 4.350 -0.001 0.000 0.306 147 T C -1.090 173.586 174.700 -0.040 0.000 0.991 147 T CA -0.470 61.591 62.100 -0.066 0.000 1.001 147 T CB 1.210 70.049 68.868 -0.048 0.000 0.984 147 T HN 0.745 nan 8.240 nan 0.000 0.446 148 E N 2.593 122.740 120.200 -0.089 0.000 2.266 148 E HA 0.388 4.737 4.350 -0.001 0.000 0.277 148 E C -0.238 176.239 176.600 -0.204 0.000 1.018 148 E CA -0.946 55.362 56.400 -0.154 0.000 0.840 148 E CB 0.801 30.361 29.700 -0.232 0.000 1.082 148 E HN 0.258 nan 8.360 nan 0.000 0.395 149 R N 5.130 125.459 120.500 -0.285 0.000 2.265 149 R HA 0.302 4.641 4.340 -0.001 0.000 0.328 149 R C -1.583 174.371 176.300 -0.577 0.000 0.969 149 R CA -0.534 55.192 56.100 -0.623 0.000 0.832 149 R CB -0.090 30.007 30.300 -0.338 0.000 1.139 149 R HN 0.466 nan 8.270 nan 0.000 0.457 150 L N 5.629 126.363 121.223 -0.815 0.000 2.322 150 L HA 0.652 4.992 4.340 -0.001 0.000 0.269 150 L C -0.788 175.811 176.870 -0.452 0.000 1.012 150 L CA -0.863 53.590 54.840 -0.644 0.000 0.815 150 L CB 1.429 43.038 42.059 -0.750 0.000 1.295 150 L HN 0.623 nan 8.230 nan 0.000 0.438 151 Y N -0.730 119.428 120.300 -0.237 0.000 2.620 151 Y HA 0.674 5.223 4.550 -0.001 0.000 0.331 151 Y C -3.171 172.702 175.900 -0.045 0.000 1.173 151 Y CA -2.404 55.647 58.100 -0.082 0.000 1.076 151 Y CB 0.777 39.238 38.460 0.001 0.000 1.336 151 Y HN 0.344 nan 8.280 nan 0.000 0.459 152 P HA 0.450 nan 4.420 nan 0.000 0.279 152 P C -1.204 176.168 177.300 0.121 0.000 1.239 152 P CA -0.230 62.865 63.100 -0.010 0.000 0.789 152 P CB 2.198 33.892 31.700 -0.010 0.000 0.933 153 R N 2.037 122.557 120.500 0.035 0.000 2.633 153 R HA 0.193 4.532 4.340 -0.001 0.000 0.255 153 R C -0.999 175.320 176.300 0.031 0.000 1.106 153 R CA -0.291 55.864 56.100 0.091 0.000 0.959 153 R CB 0.561 30.997 30.300 0.226 0.000 1.259 153 R HN 0.421 nan 8.270 nan 0.000 0.453 154 D N 2.475 122.895 120.400 0.033 0.000 2.945 154 D HA -0.160 4.479 4.640 -0.001 0.000 0.225 154 D C 0.757 177.064 176.300 0.012 0.000 1.158 154 D CA 2.788 56.800 54.000 0.021 0.000 0.805 154 D CB -0.916 39.897 40.800 0.021 0.000 1.098 154 D HN 1.132 nan 8.370 nan 0.000 0.426 155 G N -2.423 106.380 108.800 0.004 0.000 2.179 155 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.260 155 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.260 155 G C 0.552 175.447 174.900 -0.008 0.000 0.977 155 G CA 1.063 46.166 45.100 0.006 0.000 0.641 155 G HN 1.491 nan 8.290 nan 0.000 0.533 156 V N -3.182 116.700 119.914 -0.054 0.000 3.119 156 V HA 0.933 5.053 4.120 -0.001 0.000 0.311 156 V C -0.047 175.883 176.094 -0.275 0.000 1.259 156 V CA -1.253 60.980 62.300 -0.112 0.000 1.067 156 V CB 1.895 33.731 31.823 0.022 0.000 1.123 156 V HN 0.857 nan 8.190 nan 0.000 0.463 157 L N 1.429 122.454 121.223 -0.329 0.000 2.295 157 L HA 0.696 5.036 4.340 -0.001 0.000 0.285 157 L C -0.201 176.590 176.870 -0.133 0.000 1.035 157 L CA 0.065 54.724 54.840 -0.303 0.000 0.806 157 L CB 0.928 42.764 42.059 -0.372 0.000 1.214 157 L HN 0.852 nan 8.230 nan 0.000 0.426 158 K N 3.162 123.320 120.400 -0.404 0.000 2.340 158 K HA 0.927 5.246 4.320 -0.001 0.000 0.244 158 K C -0.828 175.412 176.600 -0.600 0.000 0.973 158 K CA -1.019 54.968 56.287 -0.499 0.000 0.828 158 K CB 2.191 34.316 32.500 -0.625 0.000 1.226 158 K HN 0.782 nan 8.250 nan 0.000 0.437 159 G N 1.079 109.678 108.800 -0.335 0.000 2.732 159 G HA2 0.475 4.434 3.960 -0.001 0.000 0.296 159 G HA3 0.475 4.434 3.960 -0.001 0.000 0.296 159 G C -1.710 173.114 174.900 -0.126 0.000 1.448 159 G CA -0.511 44.449 45.100 -0.233 0.000 0.911 159 G HN 0.391 nan 8.290 nan 0.000 0.528 160 E N -0.365 119.773 120.200 -0.104 0.000 2.288 160 E HA 0.756 5.105 4.350 -0.001 0.000 0.268 160 E C -0.577 175.934 176.600 -0.150 0.000 0.885 160 E CA -0.569 55.770 56.400 -0.102 0.000 0.767 160 E CB 2.746 32.393 29.700 -0.088 0.000 1.220 160 E HN 0.526 nan 8.360 nan 0.000 0.427 161 I N 0.741 121.209 120.570 -0.171 0.000 2.656 161 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 161 I C -0.885 175.083 176.117 -0.249 0.000 1.144 161 I CA -0.837 60.333 61.300 -0.215 0.000 1.038 161 I CB 2.014 39.828 38.000 -0.310 0.000 1.244 161 I HN 0.453 nan 8.210 nan 0.000 0.420 162 H N 4.923 123.943 119.070 -0.084 0.000 2.685 162 H HA 0.394 4.950 4.556 -0.001 0.000 0.286 162 H C -0.703 174.564 175.328 -0.102 0.000 1.102 162 H CA -0.365 55.647 56.048 -0.060 0.000 1.254 162 H CB 0.849 30.592 29.762 -0.032 0.000 1.397 162 H HN 0.361 nan 8.280 nan 0.000 0.473 163 K N 1.654 122.039 120.400 -0.025 0.000 2.211 163 K HA 0.860 5.179 4.320 -0.001 0.000 0.237 163 K C -0.839 175.877 176.600 0.193 0.000 1.002 163 K CA -1.092 55.172 56.287 -0.038 0.000 0.885 163 K CB 1.938 34.170 32.500 -0.447 0.000 1.136 163 K HN 0.508 nan 8.250 nan 0.000 0.448 164 A N 1.442 124.476 122.820 0.356 0.000 2.517 164 A HA 0.511 4.830 4.320 -0.001 0.000 0.297 164 A C -1.537 176.260 177.584 0.354 0.000 1.050 164 A CA -0.718 51.513 52.037 0.322 0.000 0.694 164 A CB 0.859 19.954 19.000 0.159 0.000 1.277 164 A HN 0.559 nan 8.150 nan 0.000 0.400 165 L N 2.025 123.318 121.223 0.117 0.000 2.309 165 L HA 0.427 4.766 4.340 -0.001 0.000 0.282 165 L C 0.175 177.087 176.870 0.069 0.000 1.036 165 L CA -0.602 54.165 54.840 -0.122 0.000 0.806 165 L CB 1.812 43.688 42.059 -0.304 0.000 1.220 165 L HN 0.717 nan 8.230 nan 0.000 0.429 166 K N 3.803 124.205 120.400 0.004 0.000 2.298 166 K HA 0.413 4.732 4.320 -0.001 0.000 0.280 166 K C -0.782 175.765 176.600 -0.088 0.000 1.032 166 K CA -0.298 55.937 56.287 -0.088 0.000 0.958 166 K CB 0.912 33.377 32.500 -0.059 0.000 0.978 166 K HN 0.414 nan 8.250 nan 0.000 0.472 167 L N 3.141 124.295 121.223 -0.116 0.000 2.334 167 L HA 0.183 4.523 4.340 -0.001 0.000 0.277 167 L C 1.658 178.484 176.870 -0.074 0.000 1.075 167 L CA -0.256 54.536 54.840 -0.079 0.000 0.804 167 L CB 1.139 43.163 42.059 -0.059 0.000 1.174 167 L HN 0.701 nan 8.230 nan 0.000 0.438 168 K N 1.069 121.432 120.400 -0.062 0.000 2.097 168 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 168 K C 0.545 177.122 176.600 -0.038 0.000 1.049 168 K CA 1.443 57.703 56.287 -0.045 0.000 0.933 168 K CB 0.237 32.712 32.500 -0.042 0.000 0.717 168 K HN 0.636 nan 8.250 nan 0.000 0.442 169 D N 0.424 120.800 120.400 -0.041 0.000 2.370 169 D HA 0.125 4.764 4.640 -0.001 0.000 0.230 169 D C 0.231 176.513 176.300 -0.031 0.000 1.143 169 D CA 0.701 54.683 54.000 -0.030 0.000 0.834 169 D CB 0.352 41.137 40.800 -0.026 0.000 0.944 169 D HN 0.467 nan 8.370 nan 0.000 0.504 170 G N -0.162 108.610 108.800 -0.047 0.000 2.692 170 G HA2 0.319 4.278 3.960 -0.001 0.000 0.686 170 G HA3 0.319 4.278 3.960 -0.001 0.000 0.686 170 G C 0.279 175.138 174.900 -0.069 0.000 1.243 170 G CA -0.491 44.575 45.100 -0.057 0.000 0.782 170 G HN 0.709 nan 8.290 nan 0.000 0.625 171 G N 0.335 109.069 108.800 -0.109 0.000 2.660 171 G HA2 0.363 4.322 3.960 -0.001 0.000 0.247 171 G HA3 0.363 4.322 3.960 -0.001 0.000 0.247 171 G C -0.482 174.272 174.900 -0.244 0.000 1.328 171 G CA 0.645 45.696 45.100 -0.081 0.000 0.884 171 G HN 2.082 nan 8.290 nan 0.000 0.531 172 H N -1.719 117.402 119.070 0.085 0.000 2.797 172 H HA 0.640 5.195 4.556 -0.001 0.000 0.372 172 H C -1.086 174.358 175.328 0.193 0.000 1.168 172 H CA -0.405 55.712 56.048 0.115 0.000 1.163 172 H CB 1.929 31.747 29.762 0.093 0.000 1.778 172 H HN 0.716 nan 8.280 nan 0.000 0.551 173 Y N 2.668 123.077 120.300 0.181 0.000 2.338 173 Y HA 0.370 4.919 4.550 -0.001 0.000 0.328 173 Y C -1.513 174.505 175.900 0.196 0.000 0.965 173 Y CA -1.145 57.049 58.100 0.157 0.000 1.208 173 Y CB 0.290 38.818 38.460 0.115 0.000 1.132 173 Y HN 0.468 nan 8.280 nan 0.000 0.469 174 L N 6.720 127.922 121.223 -0.036 0.000 2.349 174 L HA 0.641 4.980 4.340 -0.001 0.000 0.275 174 L C -0.700 176.047 176.870 -0.204 0.000 1.115 174 L CA -0.953 53.852 54.840 -0.058 0.000 0.820 174 L CB 0.898 42.969 42.059 0.019 0.000 1.135 174 L HN 0.349 nan 8.230 nan 0.000 0.445 175 V N 1.950 121.822 119.914 -0.071 0.000 2.668 175 V HA 0.272 4.391 4.120 -0.001 0.000 0.304 175 V C -0.383 175.733 176.094 0.037 0.000 1.071 175 V CA -0.707 61.496 62.300 -0.161 0.000 0.894 175 V CB 1.927 33.661 31.823 -0.148 0.000 1.008 175 V HN 0.780 nan 8.190 nan 0.000 0.425 176 E N 3.421 123.612 120.200 -0.014 0.000 2.197 176 E HA 0.525 4.875 4.350 -0.001 0.000 0.281 176 E C -1.732 174.917 176.600 0.081 0.000 0.995 176 E CA -0.519 55.897 56.400 0.027 0.000 0.808 176 E CB 1.019 30.703 29.700 -0.028 0.000 1.093 176 E HN 0.464 nan 8.360 nan 0.000 0.394 177 F N 3.210 123.014 119.950 -0.243 0.000 2.436 177 F HA 0.409 4.935 4.527 -0.001 0.000 0.340 177 F C 0.084 175.760 175.800 -0.206 0.000 1.113 177 F CA -0.710 57.152 58.000 -0.231 0.000 1.022 177 F CB 1.601 40.445 39.000 -0.260 0.000 1.128 177 F HN 0.282 nan 8.300 nan 0.000 0.466 178 K N 2.586 122.937 120.400 -0.082 0.000 2.579 178 K HA 0.572 4.892 4.320 -0.001 0.000 0.250 178 K C -1.073 175.440 176.600 -0.145 0.000 0.952 178 K CA -0.501 55.727 56.287 -0.098 0.000 0.857 178 K CB 1.971 34.414 32.500 -0.094 0.000 1.123 178 K HN 0.537 nan 8.250 nan 0.000 0.433 179 S N 2.275 117.859 115.700 -0.192 0.000 2.607 179 S HA 0.632 5.102 4.470 -0.001 0.000 0.303 179 S C -0.642 173.690 174.600 -0.447 0.000 1.086 179 S CA -0.797 57.194 58.200 -0.349 0.000 0.995 179 S CB 1.169 64.045 63.200 -0.540 0.000 1.084 179 S HN 0.370 nan 8.310 nan 0.000 0.507 180 I N 1.949 122.233 120.570 -0.476 0.000 2.478 180 I HA 0.353 4.523 4.170 -0.001 0.000 0.287 180 I C -1.620 174.298 176.117 -0.333 0.000 1.042 180 I CA -0.393 60.708 61.300 -0.331 0.000 1.067 180 I CB 1.078 38.999 38.000 -0.133 0.000 1.233 180 I HN 0.524 nan 8.210 nan 0.000 0.431 181 Y N 6.186 126.531 120.300 0.075 0.000 2.342 181 Y HA 0.685 5.234 4.550 -0.001 0.000 0.338 181 Y C -0.137 175.924 175.900 0.268 0.000 0.965 181 Y CA -0.799 57.425 58.100 0.207 0.000 1.159 181 Y CB 1.304 39.814 38.460 0.083 0.000 1.157 181 Y HN 0.386 nan 8.280 nan 0.000 0.486 182 M N 3.638 123.491 119.600 0.421 0.000 2.043 182 M HA 0.589 5.068 4.480 -0.001 0.000 0.322 182 M C -0.197 176.261 176.300 0.264 0.000 0.962 182 M CA -0.664 54.826 55.300 0.317 0.000 0.927 182 M CB 1.432 34.132 32.600 0.167 0.000 1.466 182 M HN 0.740 nan 8.290 nan 0.000 0.412 183 A N 2.849 125.769 122.820 0.166 0.000 2.462 183 A HA 0.247 4.566 4.320 -0.001 0.000 0.243 183 A C 0.730 178.300 177.584 -0.023 0.000 1.076 183 A CA -0.200 51.773 52.037 -0.106 0.000 0.773 183 A CB 0.379 19.067 19.000 -0.520 0.000 1.010 183 A HN 0.940 nan 8.150 nan 0.000 0.493 184 K N 0.313 120.674 120.400 -0.066 0.000 2.504 184 K HA -0.031 4.288 4.320 -0.001 0.000 0.195 184 K C 0.095 176.667 176.600 -0.046 0.000 1.036 184 K CA 1.151 57.407 56.287 -0.053 0.000 0.984 184 K CB -0.136 32.315 32.500 -0.082 0.000 0.788 184 K HN 0.742 nan 8.250 nan 0.000 0.488 185 K N 0.398 120.761 120.400 -0.061 0.000 2.535 185 K HA 0.262 4.581 4.320 -0.001 0.000 0.251 185 K C -2.991 173.592 176.600 -0.028 0.000 0.942 185 K CA -1.916 54.348 56.287 -0.038 0.000 0.798 185 K CB 1.743 34.215 32.500 -0.045 0.000 1.267 185 K HN -0.306 nan 8.250 nan 0.000 0.434 186 P HA -0.038 nan 4.420 nan 0.000 0.258 186 P C 0.299 177.635 177.300 0.060 0.000 1.563 186 P CA -0.196 62.942 63.100 0.064 0.000 1.241 186 P CB -0.033 31.701 31.700 0.056 0.000 1.811 187 V N 0.502 120.447 119.914 0.051 0.000 3.134 187 V HA 0.324 4.443 4.120 -0.001 0.000 0.313 187 V C 0.660 176.847 176.094 0.155 0.000 1.069 187 V CA -1.243 61.080 62.300 0.039 0.000 1.048 187 V CB 0.456 32.233 31.823 -0.075 0.000 1.119 187 V HN 0.323 nan 8.190 nan 0.000 0.461 188 Q N 0.726 120.585 119.800 0.098 0.000 2.262 188 Q HA 0.188 4.527 4.340 -0.001 0.000 0.298 188 Q C -0.926 175.159 176.000 0.142 0.000 1.083 188 Q CA 0.169 56.026 55.803 0.090 0.000 0.962 188 Q CB 0.199 28.958 28.738 0.035 0.000 1.104 188 Q HN 0.689 nan 8.270 nan 0.000 0.376 189 L N 7.277 128.526 121.223 0.042 0.000 2.379 189 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 189 L C -1.761 175.049 176.870 -0.100 0.000 1.084 189 L CA -1.894 52.877 54.840 -0.116 0.000 0.802 189 L CB 1.108 43.032 42.059 -0.224 0.000 1.175 189 L HN 0.700 nan 8.230 nan 0.000 0.448 190 P HA 0.277 nan 4.420 nan 0.000 0.297 190 P C -0.461 176.807 177.300 -0.053 0.000 1.307 190 P CA -0.363 62.645 63.100 -0.153 0.000 0.773 190 P CB 1.050 32.544 31.700 -0.344 0.000 1.265 191 G N -1.444 107.351 108.800 -0.007 0.000 2.641 191 G HA2 0.234 4.194 3.960 -0.001 0.000 0.239 191 G HA3 0.234 4.194 3.960 -0.001 0.000 0.239 191 G C -1.181 173.864 174.900 0.241 0.000 1.402 191 G CA -0.554 44.616 45.100 0.117 0.000 1.046 191 G HN 0.459 nan 8.290 nan 0.000 0.565 192 Y N 1.314 121.705 120.300 0.153 0.000 2.537 192 Y HA 0.442 4.992 4.550 -0.001 0.000 0.339 192 Y C -0.146 175.879 175.900 0.209 0.000 1.066 192 Y CA 0.021 58.216 58.100 0.158 0.000 1.357 192 Y CB -0.140 38.389 38.460 0.115 0.000 1.175 192 Y HN 0.531 nan 8.280 nan 0.000 0.525 193 Y N 3.310 123.425 120.300 -0.308 0.000 2.840 193 Y HA 0.668 5.217 4.550 -0.001 0.000 0.324 193 Y C -2.375 173.208 175.900 -0.528 0.000 1.378 193 Y CA -2.294 55.669 58.100 -0.228 0.000 1.077 193 Y CB 0.826 39.211 38.460 -0.124 0.000 1.361 193 Y HN 0.354 nan 8.280 nan 0.000 0.459 194 Y N -0.188 119.945 120.300 -0.278 0.000 2.570 194 Y HA 0.755 5.304 4.550 -0.001 0.000 0.345 194 Y C -1.008 174.636 175.900 -0.426 0.000 1.014 194 Y CA -1.387 56.472 58.100 -0.401 0.000 1.063 194 Y CB 2.520 40.872 38.460 -0.179 0.000 1.272 194 Y HN 0.539 nan 8.280 nan 0.000 0.477 195 V N 2.488 122.264 119.914 -0.231 0.000 2.524 195 V HA 0.271 4.391 4.120 -0.001 0.000 0.297 195 V C -1.199 174.798 176.094 -0.162 0.000 1.035 195 V CA -1.002 61.157 62.300 -0.236 0.000 0.867 195 V CB 1.625 33.248 31.823 -0.333 0.000 1.004 195 V HN 0.690 nan 8.190 nan 0.000 0.426 196 D N 2.961 123.280 120.400 -0.135 0.000 2.210 196 D HA 0.643 5.283 4.640 -0.001 0.000 0.249 196 D C -0.245 175.976 176.300 -0.133 0.000 1.078 196 D CA 0.133 54.062 54.000 -0.118 0.000 0.875 196 D CB 1.990 42.734 40.800 -0.094 0.000 1.175 196 D HN 0.509 nan 8.370 nan 0.000 0.440 197 S N 1.344 116.965 115.700 -0.131 0.000 2.569 197 S HA 0.552 5.022 4.470 -0.001 0.000 0.280 197 S C -0.553 173.992 174.600 -0.091 0.000 1.111 197 S CA -0.934 57.185 58.200 -0.135 0.000 0.887 197 S CB 2.641 65.730 63.200 -0.184 0.000 1.095 197 S HN 0.370 nan 8.310 nan 0.000 0.476 198 K N 2.211 122.576 120.400 -0.059 0.000 2.652 198 K HA 0.471 4.790 4.320 -0.001 0.000 0.249 198 K C -1.917 174.706 176.600 0.038 0.000 0.986 198 K CA -0.417 55.880 56.287 0.016 0.000 0.867 198 K CB 1.032 33.572 32.500 0.066 0.000 1.201 198 K HN 0.666 nan 8.250 nan 0.000 0.450 199 L N 4.203 125.471 121.223 0.076 0.000 2.296 199 L HA 0.536 4.875 4.340 -0.001 0.000 0.286 199 L C -1.311 175.709 176.870 0.249 0.000 1.023 199 L CA -0.406 54.514 54.840 0.132 0.000 0.812 199 L CB 1.046 43.171 42.059 0.110 0.000 1.223 199 L HN 0.667 nan 8.230 nan 0.000 0.421 200 D N 5.853 126.424 120.400 0.284 0.000 2.350 200 D HA 0.368 5.007 4.640 -0.001 0.000 0.245 200 D C -0.384 176.098 176.300 0.303 0.000 1.036 200 D CA -0.322 53.857 54.000 0.298 0.000 0.848 200 D CB 2.837 43.815 40.800 0.297 0.000 1.307 200 D HN 0.288 nan 8.370 nan 0.000 0.469 201 I N 2.269 123.008 120.570 0.281 0.000 2.322 201 I HA 0.021 4.190 4.170 -0.001 0.000 0.292 201 I C 1.859 178.099 176.117 0.205 0.000 1.060 201 I CA 0.029 61.488 61.300 0.265 0.000 1.309 201 I CB 0.403 38.569 38.000 0.277 0.000 1.415 201 I HN 0.400 nan 8.210 nan 0.000 0.492 202 T N 1.220 115.875 114.554 0.168 0.000 3.067 202 T HA 0.097 4.446 4.350 -0.001 0.000 0.257 202 T C 0.666 175.391 174.700 0.041 0.000 1.105 202 T CA 0.274 62.435 62.100 0.102 0.000 1.104 202 T CB 0.096 69.018 68.868 0.090 0.000 0.925 202 T HN 0.611 nan 8.240 nan 0.000 0.498 203 S N 0.554 116.272 115.700 0.030 0.000 2.567 203 S HA 0.598 5.067 4.470 -0.001 0.000 0.270 203 S C -1.491 173.053 174.600 -0.093 0.000 1.152 203 S CA -1.027 57.124 58.200 -0.081 0.000 0.835 203 S CB 1.649 64.785 63.200 -0.106 0.000 1.115 203 S HN 0.975 nan 8.310 nan 0.000 0.459 204 H N -0.895 118.006 119.070 -0.281 0.000 3.081 204 H HA 0.647 5.202 4.556 -0.001 0.000 0.322 204 H C -1.060 173.998 175.328 -0.449 0.000 1.266 204 H CA -0.841 54.920 56.048 -0.479 0.000 1.279 204 H CB 0.004 29.283 29.762 -0.806 0.000 1.954 204 H HN 0.733 nan 8.280 nan 0.000 0.530 205 N N 0.977 119.476 118.700 -0.335 0.000 2.413 205 N HA 0.070 4.810 4.740 -0.001 0.000 0.266 205 N C 0.924 176.305 175.510 -0.216 0.000 1.238 205 N CA -0.567 52.326 53.050 -0.262 0.000 0.972 205 N CB 0.588 38.967 38.487 -0.180 0.000 1.210 205 N HN 0.798 nan 8.380 nan 0.000 0.547 206 E N -0.264 119.856 120.200 -0.134 0.000 2.108 206 E HA -0.247 4.102 4.350 -0.001 0.000 0.203 206 E C 0.057 176.652 176.600 -0.008 0.000 1.022 206 E CA 1.883 58.249 56.400 -0.057 0.000 0.823 206 E CB -0.310 29.366 29.700 -0.039 0.000 0.744 206 E HN 0.838 nan 8.360 nan 0.000 0.456 207 D N -2.262 118.131 120.400 -0.013 0.000 2.388 207 D HA -0.075 4.564 4.640 -0.001 0.000 0.221 207 D C -0.238 176.147 176.300 0.142 0.000 1.133 207 D CA -0.536 53.506 54.000 0.070 0.000 0.831 207 D CB -0.821 39.991 40.800 0.020 0.000 0.962 207 D HN 0.110 nan 8.370 nan 0.000 0.502 208 Y N 0.175 120.414 120.300 -0.101 0.000 3.305 208 Y HA -0.287 4.263 4.550 -0.001 0.000 0.212 208 Y C 1.459 177.227 175.900 -0.220 0.000 1.248 208 Y CA 0.947 58.918 58.100 -0.215 0.000 1.359 208 Y CB -2.626 35.710 38.460 -0.208 0.000 1.407 208 Y HN 0.305 nan 8.280 nan 0.000 0.572 209 T N -3.395 111.117 114.554 -0.070 0.000 3.044 209 T HA 0.381 4.731 4.350 -0.001 0.000 0.250 209 T C 0.472 175.116 174.700 -0.093 0.000 1.081 209 T CA 0.384 62.465 62.100 -0.032 0.000 1.040 209 T CB 0.670 69.535 68.868 -0.005 0.000 0.962 209 T HN 0.318 nan 8.240 nan 0.000 0.506 210 I N 1.817 122.276 120.570 -0.185 0.000 2.500 210 I HA 0.542 4.712 4.170 -0.001 0.000 0.286 210 I C -1.304 174.627 176.117 -0.310 0.000 1.063 210 I CA -1.126 60.056 61.300 -0.197 0.000 1.062 210 I CB 2.421 40.338 38.000 -0.139 0.000 1.223 210 I HN -0.099 nan 8.210 nan 0.000 0.435 211 V N 5.013 124.702 119.914 -0.375 0.000 2.925 211 V HA 0.495 4.615 4.120 -0.001 0.000 0.311 211 V C -0.592 175.385 176.094 -0.195 0.000 1.104 211 V CA -0.728 61.322 62.300 -0.417 0.000 0.954 211 V CB 2.671 33.911 31.823 -0.971 0.000 1.022 211 V HN 0.640 nan 8.190 nan 0.000 0.427 212 E N 1.923 122.069 120.200 -0.090 0.000 2.266 212 E HA 0.668 5.017 4.350 -0.001 0.000 0.268 212 E C -1.362 175.307 176.600 0.115 0.000 0.879 212 E CA -0.732 55.677 56.400 0.014 0.000 0.762 212 E CB 2.767 32.469 29.700 0.003 0.000 1.199 212 E HN 0.670 nan 8.360 nan 0.000 0.422 213 Q N 1.239 121.151 119.800 0.186 0.000 2.451 213 Q HA 0.494 4.834 4.340 -0.001 0.000 0.281 213 Q C -1.616 174.556 176.000 0.286 0.000 1.099 213 Q CA -1.048 54.916 55.803 0.268 0.000 0.806 213 Q CB 2.691 31.637 28.738 0.346 0.000 1.419 213 Q HN 0.526 nan 8.270 nan 0.000 0.427 214 Y N 0.316 120.717 120.300 0.167 0.000 2.457 214 Y HA 0.435 4.984 4.550 -0.001 0.000 0.343 214 Y C -1.546 174.444 175.900 0.151 0.000 0.994 214 Y CA -0.557 57.630 58.100 0.144 0.000 1.031 214 Y CB 1.907 40.439 38.460 0.121 0.000 1.246 214 Y HN 0.695 nan 8.280 nan 0.000 0.449 215 E N 6.406 126.175 120.200 -0.718 0.000 2.256 215 E HA 0.398 4.747 4.350 -0.001 0.000 0.268 215 E C -1.696 174.513 176.600 -0.653 0.000 0.877 215 E CA -1.060 55.033 56.400 -0.512 0.000 0.757 215 E CB 1.588 31.167 29.700 -0.201 0.000 1.183 215 E HN 0.819 nan 8.360 nan 0.000 0.418 216 R N 2.708 122.975 120.500 -0.387 0.000 2.387 216 R HA 0.448 4.787 4.340 -0.001 0.000 0.314 216 R C -1.532 174.645 176.300 -0.205 0.000 0.958 216 R CA -0.219 55.726 56.100 -0.258 0.000 0.846 216 R CB 1.947 32.246 30.300 -0.002 0.000 1.147 216 R HN 0.487 nan 8.270 nan 0.000 0.447 217 T N 2.970 117.386 114.554 -0.229 0.000 3.105 217 T HA 0.349 4.699 4.350 -0.001 0.000 0.321 217 T C -1.753 172.838 174.700 -0.181 0.000 1.135 217 T CA -0.578 61.414 62.100 -0.180 0.000 1.053 217 T CB 1.166 69.936 68.868 -0.163 0.000 1.133 217 T HN 0.748 nan 8.240 nan 0.000 0.463 218 E N 1.911 122.006 120.200 -0.175 0.000 2.331 218 E HA 0.570 4.920 4.350 -0.001 0.000 0.275 218 E C -0.365 176.106 176.600 -0.216 0.000 0.895 218 E CA -1.251 55.038 56.400 -0.185 0.000 0.753 218 E CB 2.081 31.701 29.700 -0.133 0.000 1.216 218 E HN 0.732 nan 8.360 nan 0.000 0.434 219 G N 1.607 110.214 108.800 -0.323 0.000 2.451 219 G HA2 0.722 4.681 3.960 -0.001 0.000 0.303 219 G HA3 0.722 4.681 3.960 -0.001 0.000 0.303 219 G C -0.519 174.299 174.900 -0.136 0.000 1.166 219 G CA -0.379 44.570 45.100 -0.252 0.000 0.884 219 G HN 0.564 nan 8.290 nan 0.000 0.514 220 R N -0.426 120.072 120.500 -0.003 0.000 2.741 220 R HA 0.306 4.645 4.340 -0.001 0.000 0.276 220 R C -1.339 174.974 176.300 0.020 0.000 1.028 220 R CA -1.024 55.042 56.100 -0.057 0.000 0.865 220 R CB 0.742 31.022 30.300 -0.032 0.000 1.268 220 R HN 0.501 nan 8.270 nan 0.000 0.475 221 H N 0.524 119.631 119.070 0.063 0.000 2.546 221 H HA 0.124 4.679 4.556 -0.001 0.000 0.365 221 H C -0.108 175.277 175.328 0.095 0.000 1.220 221 H CA -0.054 56.019 56.048 0.043 0.000 1.386 221 H CB 0.597 30.238 29.762 -0.201 0.000 1.510 221 H HN 0.429 nan 8.280 nan 0.000 0.591 222 H N 1.990 121.196 119.070 0.227 0.000 2.972 222 H HA -0.072 4.484 4.556 -0.001 0.000 0.343 222 H C 0.999 176.391 175.328 0.107 0.000 1.054 222 H CA 0.055 56.183 56.048 0.134 0.000 1.412 222 H CB 0.624 30.577 29.762 0.317 0.000 1.385 222 H HN 0.501 nan 8.280 nan 0.000 0.600 223 L N 5.288 126.444 121.223 -0.112 0.000 2.757 223 L HA -0.198 4.141 4.340 -0.001 0.000 0.243 223 L C 0.814 177.913 176.870 0.381 0.000 1.182 223 L CA 0.347 55.232 54.840 0.075 0.000 0.851 223 L CB -0.700 41.317 42.059 -0.070 0.000 0.989 223 L HN 0.580 nan 8.230 nan 0.000 0.457 224 F N 0.218 120.440 119.950 0.452 0.000 2.978 224 F HA -0.245 4.282 4.527 -0.001 0.000 0.248 224 F C 1.152 177.047 175.800 0.158 0.000 0.994 224 F CA 0.368 58.529 58.000 0.267 0.000 0.849 224 F CB -1.471 37.607 39.000 0.130 0.000 0.737 224 F HN 0.126 nan 8.300 nan 0.000 0.800 225 L N 0.000 121.429 121.223 0.343 0.000 2.949 225 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.934 54.840 0.157 0.000 0.813 225 L CB 0.000 42.159 42.059 0.167 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502