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 1vpx_1_D DATA FIRST_RESID -1 DATA SEQUENCE HHMKIFLDTA NLEEIKKGVE WGIVDGVTTN PTLISKEGAE FKQRVKEICD DATA SEQUENCE LVKGPVSAEV VSLDYEGMVR EARELAQISE YVVIKIPMTP DGIKAVKTLS DATA SEQUENCE AEGIKTNVTL VFSPAQAILA AKAGATYVSP FVGRMDDLSN DGMRMLGEIV DATA SEQUENCE EIYNNYGFET EIIAASIRHP MHVVEAALMG VDIVTMPFAV LEKLFKHPMT DATA SEQUENCE DLGIERFMED 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 0.000 175.424 175.328 0.160 0.000 0.993 -1 H CA 0.000 56.118 56.048 0.116 0.000 1.023 -1 H CB 0.000 29.810 29.762 0.080 0.000 1.292 0 H N 1.942 121.057 119.070 0.075 0.000 3.152 0 H HA -0.070 4.515 4.556 0.049 0.000 0.328 0 H C 0.856 176.216 175.328 0.053 0.000 1.032 0 H CA 0.500 56.579 56.048 0.051 0.000 1.337 0 H CB 1.288 31.076 29.762 0.043 0.000 1.256 0 H HN 0.431 nan 8.280 nan 0.000 0.599 1 M N 3.145 122.805 119.600 0.101 0.000 2.219 1 M HA 0.021 4.530 4.480 0.050 0.000 0.353 1 M C -0.477 175.855 176.300 0.054 0.000 1.304 1 M CA -0.159 55.164 55.300 0.038 0.000 1.115 1 M CB 0.251 32.838 32.600 -0.022 0.000 1.664 1 M HN 0.364 nan 8.290 nan 0.000 0.459 2 K N 5.867 126.262 120.400 -0.008 0.000 2.118 2 K HA 0.540 4.890 4.320 0.050 0.000 0.267 2 K C -0.857 175.679 176.600 -0.107 0.000 0.991 2 K CA -0.255 56.015 56.287 -0.028 0.000 0.916 2 K CB 1.157 33.580 32.500 -0.128 0.000 1.041 2 K HN 0.713 nan 8.250 nan 0.000 0.455 3 I N 3.280 123.866 120.570 0.025 0.000 2.389 3 I HA 0.271 4.471 4.170 0.050 0.000 0.288 3 I C -0.626 175.679 176.117 0.313 0.000 0.999 3 I CA -0.728 60.604 61.300 0.054 0.000 1.129 3 I CB 0.791 38.830 38.000 0.066 0.000 1.288 3 I HN 0.207 nan 8.210 nan 0.000 0.444 4 F N 5.751 125.689 119.950 -0.021 0.000 2.483 4 F HA 0.547 5.102 4.527 0.047 0.000 0.329 4 F C 0.116 175.915 175.800 -0.001 0.000 1.064 4 F CA -1.362 56.622 58.000 -0.028 0.000 0.986 4 F CB 1.347 40.300 39.000 -0.079 0.000 1.218 4 F HN 0.126 nan 8.300 nan 0.000 0.484 5 L N 2.200 123.535 121.223 0.188 0.000 2.295 5 L HA 0.317 4.687 4.340 0.050 0.000 0.285 5 L C -0.282 176.643 176.870 0.092 0.000 1.035 5 L CA -0.716 54.210 54.840 0.143 0.000 0.806 5 L CB 1.131 43.281 42.059 0.151 0.000 1.214 5 L HN 0.403 nan 8.230 nan 0.000 0.426 6 D N 3.259 123.710 120.400 0.084 0.000 2.470 6 D HA 0.205 4.875 4.640 0.050 0.000 0.226 6 D C 0.041 176.376 176.300 0.058 0.000 1.196 6 D CA 0.316 54.349 54.000 0.055 0.000 0.979 6 D CB 0.602 41.428 40.800 0.042 0.000 1.059 6 D HN 0.627 nan 8.370 nan 0.000 0.515 7 T N -2.753 111.820 114.554 0.032 0.000 2.749 7 T HA 0.594 4.974 4.350 0.050 0.000 0.310 7 T C -0.013 174.676 174.700 -0.019 0.000 1.496 7 T CA -0.866 61.242 62.100 0.013 0.000 1.006 7 T CB 1.648 70.516 68.868 0.001 0.000 1.457 7 T HN -0.014 nan 8.240 nan 0.000 0.497 8 A N 0.477 123.278 122.820 -0.031 0.000 2.508 8 A HA 0.405 4.755 4.320 0.050 0.000 0.250 8 A C 0.643 178.185 177.584 -0.071 0.000 1.208 8 A CA -0.299 51.705 52.037 -0.054 0.000 0.960 8 A CB -0.201 18.774 19.000 -0.041 0.000 1.099 8 A HN 0.764 nan 8.150 nan 0.000 0.542 9 N N 1.241 119.891 118.700 -0.082 0.000 2.430 9 N HA 0.250 5.020 4.740 0.050 0.000 0.265 9 N C 0.637 176.062 175.510 -0.142 0.000 1.100 9 N CA -0.103 52.877 53.050 -0.116 0.000 0.961 9 N CB 0.803 39.198 38.487 -0.154 0.000 1.075 9 N HN 0.312 nan 8.380 nan 0.000 0.478 10 L N 2.994 124.141 121.223 -0.128 0.000 2.240 10 L HA -0.032 4.338 4.340 0.050 0.000 0.211 10 L C 1.842 178.617 176.870 -0.158 0.000 1.106 10 L CA 0.813 55.577 54.840 -0.127 0.000 0.793 10 L CB -0.066 41.932 42.059 -0.100 0.000 0.927 10 L HN 0.574 nan 8.230 nan 0.000 0.446 11 E N 0.382 120.471 120.200 -0.185 0.000 2.047 11 E HA -0.213 4.167 4.350 0.050 0.000 0.191 11 E C 2.055 178.459 176.600 -0.326 0.000 0.987 11 E CA 1.152 57.420 56.400 -0.221 0.000 0.799 11 E CB -0.004 29.573 29.700 -0.205 0.000 0.752 11 E HN 0.459 nan 8.360 nan 0.000 0.449 12 E N 0.533 120.458 120.200 -0.459 0.000 2.085 12 E HA -0.205 4.175 4.350 0.050 0.000 0.194 12 E C 2.126 178.550 176.600 -0.293 0.000 0.994 12 E CA 1.008 56.954 56.400 -0.756 0.000 0.801 12 E CB -0.143 29.004 29.700 -0.923 0.000 0.743 12 E HN 0.287 nan 8.360 nan 0.000 0.453 13 I N 1.115 121.576 120.570 -0.182 0.000 2.252 13 I HA -0.260 3.940 4.170 0.050 0.000 0.245 13 I C 2.608 178.662 176.117 -0.105 0.000 1.102 13 I CA 1.005 62.254 61.300 -0.086 0.000 1.385 13 I CB -0.210 37.734 38.000 -0.093 0.000 1.064 13 I HN 0.016 nan 8.210 nan 0.000 0.414 14 K N 1.347 121.655 120.400 -0.153 0.000 2.057 14 K HA -0.246 4.104 4.320 0.050 0.000 0.207 14 K C 2.178 178.640 176.600 -0.231 0.000 1.049 14 K CA 1.605 57.797 56.287 -0.160 0.000 0.931 14 K CB 0.032 32.440 32.500 -0.155 0.000 0.714 14 K HN 0.022 nan 8.250 nan 0.000 0.440 15 K N -0.110 120.093 120.400 -0.328 0.000 2.032 15 K HA -0.113 4.237 4.320 0.050 0.000 0.209 15 K C 2.006 178.198 176.600 -0.680 0.000 1.048 15 K CA 1.743 57.641 56.287 -0.649 0.000 0.927 15 K CB -0.682 31.441 32.500 -0.629 0.000 0.712 15 K HN 0.370 nan 8.250 nan 0.000 0.441 16 G N 0.023 108.729 108.800 -0.156 0.000 2.440 16 G HA2 -0.254 3.736 3.960 0.050 0.000 0.218 16 G HA3 -0.254 3.736 3.960 0.050 0.000 0.218 16 G C 1.494 176.478 174.900 0.140 0.000 1.154 16 G CA 1.443 46.655 45.100 0.187 0.000 0.767 16 G HN 0.299 nan 8.290 nan 0.000 0.552 17 V N -1.712 118.210 119.914 0.012 0.000 2.488 17 V HA 0.055 4.204 4.120 0.050 0.000 0.246 17 V C 2.250 178.355 176.094 0.018 0.000 1.046 17 V CA 2.051 64.363 62.300 0.020 0.000 1.053 17 V CB -0.692 31.115 31.823 -0.027 0.000 0.679 17 V HN 0.390 nan 8.190 nan 0.000 0.458 18 E N -0.247 119.907 120.200 -0.076 0.000 2.097 18 E HA -0.204 4.176 4.350 0.050 0.000 0.196 18 E C 1.947 178.597 176.600 0.083 0.000 1.000 18 E CA 2.047 58.401 56.400 -0.077 0.000 0.804 18 E CB -0.198 29.351 29.700 -0.252 0.000 0.740 18 E HN 0.776 nan 8.360 nan 0.000 0.454 19 W N -0.277 121.087 121.300 0.107 0.000 2.678 19 W HA 0.158 4.841 4.660 0.037 0.000 0.256 19 W C 1.313 177.901 176.519 0.116 0.000 1.280 19 W CA 1.188 58.619 57.345 0.143 0.000 1.345 19 W CB -0.421 29.188 29.460 0.248 0.000 1.118 19 W HN 0.203 nan 8.180 nan 0.000 0.629 20 G N 0.779 109.753 108.800 0.290 0.000 2.198 20 G HA2 -0.313 3.677 3.960 0.050 0.000 0.257 20 G HA3 -0.313 3.677 3.960 0.050 0.000 0.257 20 G C 0.598 175.612 174.900 0.191 0.000 1.042 20 G CA 0.406 45.620 45.100 0.190 0.000 0.791 20 G HN 0.363 nan 8.290 nan 0.000 0.502 21 I N -1.183 119.531 120.570 0.240 0.000 4.244 21 I HA 0.151 4.351 4.170 0.050 0.000 0.318 21 I C 0.706 176.933 176.117 0.184 0.000 1.282 21 I CA 0.178 61.597 61.300 0.197 0.000 1.276 21 I CB 0.861 39.012 38.000 0.251 0.000 1.183 21 I HN 0.041 nan 8.210 nan 0.000 0.431 22 V N 2.475 122.509 119.914 0.199 0.000 2.407 22 V HA 0.151 4.301 4.120 0.050 0.000 0.278 22 V C 0.172 176.343 176.094 0.128 0.000 1.037 22 V CA -0.218 62.189 62.300 0.178 0.000 0.900 22 V CB 1.401 33.330 31.823 0.176 0.000 0.983 22 V HN 0.190 nan 8.190 nan 0.000 0.459 23 D N 3.263 123.774 120.400 0.185 0.000 2.389 23 D HA 0.292 4.962 4.640 0.050 0.000 0.206 23 D C 0.743 177.010 176.300 -0.055 0.000 1.055 23 D CA 0.818 54.910 54.000 0.153 0.000 0.856 23 D CB 1.750 42.737 40.800 0.311 0.000 0.957 23 D HN 0.718 nan 8.370 nan 0.000 0.509 24 G N -0.278 108.374 108.800 -0.247 0.000 2.488 24 G HA2 0.446 4.436 3.960 0.050 0.000 0.301 24 G HA3 0.446 4.436 3.960 0.050 0.000 0.301 24 G C -1.926 172.617 174.900 -0.595 0.000 1.339 24 G CA -0.434 44.179 45.100 -0.812 0.000 0.803 24 G HN -0.053 nan 8.290 nan 0.000 0.482 25 V N 0.382 119.933 119.914 -0.604 0.000 2.808 25 V HA 0.724 4.874 4.120 0.050 0.000 0.308 25 V C -0.161 175.799 176.094 -0.223 0.000 1.099 25 V CA -0.404 61.735 62.300 -0.267 0.000 0.920 25 V CB 2.112 33.826 31.823 -0.181 0.000 1.014 25 V HN 1.269 nan 8.190 nan 0.000 0.425 26 T N 0.096 114.609 114.554 -0.068 0.000 2.823 26 T HA 0.762 5.142 4.350 0.050 0.000 0.279 26 T C -0.367 174.330 174.700 -0.005 0.000 0.998 26 T CA -0.633 61.456 62.100 -0.019 0.000 0.994 26 T CB 1.888 70.780 68.868 0.040 0.000 0.960 26 T HN 0.627 nan 8.240 nan 0.000 0.448 27 T N 1.887 116.445 114.554 0.008 0.000 2.887 27 T HA 0.769 5.149 4.350 0.050 0.000 0.292 27 T C -1.453 173.298 174.700 0.085 0.000 1.087 27 T CA -0.726 61.383 62.100 0.014 0.000 1.009 27 T CB 1.329 70.163 68.868 -0.057 0.000 1.203 27 T HN 1.058 nan 8.240 nan 0.000 0.518 28 N N 0.581 119.349 118.700 0.114 0.000 2.823 28 N HA 0.445 5.215 4.740 0.050 0.000 0.251 28 N C -2.778 172.866 175.510 0.223 0.000 1.392 28 N CA -1.321 51.844 53.050 0.191 0.000 0.864 28 N CB 0.811 39.386 38.487 0.145 0.000 1.481 28 N HN 0.110 nan 8.380 nan 0.000 0.508 29 P HA -0.152 nan 4.420 nan 0.000 0.215 29 P C 0.833 178.215 177.300 0.137 0.000 1.153 29 P CA 2.210 65.450 63.100 0.233 0.000 0.853 29 P CB -0.133 31.626 31.700 0.098 0.000 0.788 30 T N -0.526 114.088 114.554 0.100 0.000 2.665 30 T HA -0.189 4.191 4.350 0.050 0.000 0.268 30 T C 1.845 176.584 174.700 0.065 0.000 1.035 30 T CA 1.273 63.416 62.100 0.072 0.000 1.151 30 T CB -1.291 67.618 68.868 0.068 0.000 0.862 30 T HN 0.053 nan 8.240 nan 0.000 0.438 31 L N 0.033 121.297 121.223 0.068 0.000 2.005 31 L HA -0.003 4.367 4.340 0.050 0.000 0.207 31 L C 2.687 179.576 176.870 0.031 0.000 1.072 31 L CA 1.181 56.049 54.840 0.046 0.000 0.744 31 L CB -0.589 41.496 42.059 0.043 0.000 0.895 31 L HN 0.208 nan 8.230 nan 0.000 0.433 32 I N -0.927 119.668 120.570 0.043 0.000 2.091 32 I HA -0.394 3.806 4.170 0.050 0.000 0.239 32 I C 2.845 178.987 176.117 0.043 0.000 1.061 32 I CA 1.654 62.974 61.300 0.034 0.000 1.317 32 I CB -0.444 37.598 38.000 0.071 0.000 1.031 32 I HN 0.193 nan 8.210 nan 0.000 0.401 33 S N 0.294 116.034 115.700 0.066 0.000 2.365 33 S HA -0.268 4.232 4.470 0.050 0.000 0.225 33 S C 2.003 176.622 174.600 0.031 0.000 1.039 33 S CA 1.789 60.019 58.200 0.051 0.000 1.033 33 S CB -0.202 63.030 63.200 0.052 0.000 0.887 33 S HN 0.303 nan 8.310 nan 0.000 0.447 34 K N 0.400 120.817 120.400 0.029 0.000 2.362 34 K HA 0.006 4.356 4.320 0.050 0.000 0.200 34 K C 1.758 178.361 176.600 0.006 0.000 1.046 34 K CA 0.954 57.251 56.287 0.018 0.000 0.952 34 K CB 0.030 32.543 32.500 0.021 0.000 0.753 34 K HN 0.286 nan 8.250 nan 0.000 0.466 35 E N -0.409 119.792 120.200 0.001 0.000 2.427 35 E HA -0.016 4.364 4.350 0.050 0.000 0.196 35 E C 0.822 177.417 176.600 -0.009 0.000 1.028 35 E CA 0.632 57.025 56.400 -0.013 0.000 0.864 35 E CB 0.270 29.955 29.700 -0.024 0.000 0.813 35 E HN 0.415 nan 8.360 nan 0.000 0.514 36 G N 1.045 109.847 108.800 0.002 0.000 2.248 36 G HA2 -0.176 3.814 3.960 0.050 0.000 0.263 36 G HA3 -0.176 3.814 3.960 0.050 0.000 0.263 36 G C 0.109 175.012 174.900 0.005 0.000 1.082 36 G CA 0.345 45.448 45.100 0.004 0.000 0.863 36 G HN 0.501 nan 8.290 nan 0.000 0.495 37 A N -0.683 122.144 122.820 0.012 0.000 2.401 37 A HA 0.818 5.167 4.320 0.050 0.000 0.310 37 A C 0.138 177.743 177.584 0.035 0.000 1.075 37 A CA -0.410 51.633 52.037 0.010 0.000 0.746 37 A CB 1.566 20.561 19.000 -0.009 0.000 1.277 37 A HN 0.397 nan 8.150 nan 0.000 0.425 38 E N 1.048 121.270 120.200 0.036 0.000 2.373 38 E HA 0.170 4.549 4.350 0.050 0.000 0.263 38 E C 0.060 176.718 176.600 0.097 0.000 1.073 38 E CA -0.288 56.155 56.400 0.073 0.000 0.894 38 E CB 0.636 30.369 29.700 0.056 0.000 1.008 38 E HN 0.585 nan 8.360 nan 0.000 0.420 39 F N 4.336 124.285 119.950 -0.002 0.000 2.031 39 F HA -0.157 4.399 4.527 0.048 0.000 0.295 39 F C 2.069 177.869 175.800 -0.001 0.000 1.133 39 F CA 1.766 59.766 58.000 -0.000 0.000 1.188 39 F CB 0.068 39.069 39.000 0.002 0.000 0.974 39 F HN 0.494 nan 8.300 nan 0.000 0.473 40 K N -0.439 120.054 120.400 0.154 0.000 2.057 40 K HA -0.246 4.104 4.320 0.050 0.000 0.207 40 K C 2.091 178.666 176.600 -0.043 0.000 1.049 40 K CA 1.580 57.893 56.287 0.043 0.000 0.931 40 K CB -0.394 32.173 32.500 0.113 0.000 0.714 40 K HN 0.245 nan 8.250 nan 0.000 0.440 41 Q N 1.381 121.172 119.800 -0.014 0.000 2.061 41 Q HA -0.212 4.157 4.340 0.050 0.000 0.204 41 Q C 2.031 177.991 176.000 -0.067 0.000 0.984 41 Q CA 1.712 57.497 55.803 -0.030 0.000 0.846 41 Q CB -0.148 28.583 28.738 -0.012 0.000 0.902 41 Q HN 0.016 nan 8.270 nan 0.000 0.421 42 R N -0.480 119.963 120.500 -0.095 0.000 2.081 42 R HA -0.048 4.322 4.340 0.050 0.000 0.235 42 R C 2.031 178.235 176.300 -0.161 0.000 1.131 42 R CA 1.644 57.672 56.100 -0.119 0.000 0.960 42 R CB -0.918 29.307 30.300 -0.125 0.000 0.856 42 R HN 0.277 nan 8.270 nan 0.000 0.436 43 V N 1.247 121.018 119.914 -0.238 0.000 2.343 43 V HA -0.231 3.919 4.120 0.050 0.000 0.247 43 V C 2.473 178.494 176.094 -0.122 0.000 1.051 43 V CA 2.156 64.317 62.300 -0.231 0.000 1.036 43 V CB -0.560 31.063 31.823 -0.333 0.000 0.654 43 V HN 0.376 nan 8.190 nan 0.000 0.451 44 K N 0.052 120.399 120.400 -0.087 0.000 2.026 44 K HA -0.237 4.113 4.320 0.050 0.000 0.208 44 K C 2.206 178.783 176.600 -0.038 0.000 1.048 44 K CA 2.013 58.275 56.287 -0.042 0.000 0.929 44 K CB -0.130 32.352 32.500 -0.030 0.000 0.713 44 K HN 0.555 nan 8.250 nan 0.000 0.439 45 E N 0.383 120.551 120.200 -0.054 0.000 2.110 45 E HA -0.174 4.206 4.350 0.050 0.000 0.193 45 E C 2.019 178.581 176.600 -0.063 0.000 0.988 45 E CA 1.251 57.620 56.400 -0.052 0.000 0.804 45 E CB -0.047 29.620 29.700 -0.056 0.000 0.745 45 E HN 0.331 nan 8.360 nan 0.000 0.458 46 I N 0.412 120.933 120.570 -0.081 0.000 2.202 46 I HA -0.323 3.877 4.170 0.050 0.000 0.242 46 I C 2.379 178.441 176.117 -0.093 0.000 1.091 46 I CA 0.634 61.876 61.300 -0.097 0.000 1.368 46 I CB -0.276 37.653 38.000 -0.117 0.000 1.058 46 I HN 0.263 nan 8.210 nan 0.000 0.410 47 C N 0.580 119.845 119.300 -0.057 0.000 2.398 47 C HA -0.223 4.267 4.460 0.050 0.000 0.276 47 C C 2.505 177.499 174.990 0.006 0.000 1.222 47 C CA 0.930 59.950 59.018 0.002 0.000 1.746 47 C CB -1.038 26.767 27.740 0.109 0.000 2.039 47 C HN 0.528 nan 8.230 nan 0.000 0.470 48 D N 0.088 120.498 120.400 0.017 0.000 2.182 48 D HA -0.110 4.560 4.640 0.050 0.000 0.201 48 D C 1.883 178.162 176.300 -0.034 0.000 0.986 48 D CA 1.108 55.117 54.000 0.016 0.000 0.847 48 D CB -0.230 40.572 40.800 0.004 0.000 0.942 48 D HN 0.360 nan 8.370 nan 0.000 0.467 49 L N 0.064 121.247 121.223 -0.066 0.000 2.102 49 L HA 0.001 4.370 4.340 0.050 0.000 0.202 49 L C 2.131 178.934 176.870 -0.111 0.000 1.076 49 L CA 1.070 55.861 54.840 -0.081 0.000 0.761 49 L CB -0.430 41.579 42.059 -0.083 0.000 0.921 49 L HN -0.160 nan 8.230 nan 0.000 0.444 50 V N -0.369 119.453 119.914 -0.154 0.000 2.788 50 V HA -0.049 4.100 4.120 0.050 0.000 0.251 50 V C 1.046 176.963 176.094 -0.294 0.000 1.068 50 V CA 0.579 62.764 62.300 -0.192 0.000 1.090 50 V CB -0.404 31.295 31.823 -0.206 0.000 0.710 50 V HN 0.664 nan 8.190 nan 0.000 0.467 51 K N 0.735 120.874 120.400 -0.434 0.000 3.278 51 K HA -0.165 4.185 4.320 0.050 0.000 0.270 51 K C 0.183 176.190 176.600 -0.988 0.000 0.955 51 K CA 0.458 56.260 56.287 -0.809 0.000 0.723 51 K CB -1.611 30.697 32.500 -0.320 0.000 1.382 51 K HN 0.777 nan 8.250 nan 0.000 0.461 52 G N -0.382 107.839 108.800 -0.965 0.000 2.606 52 G HA2 0.502 4.492 3.960 0.050 0.000 0.300 52 G HA3 0.502 4.492 3.960 0.050 0.000 0.300 52 G C -3.179 171.505 174.900 -0.359 0.000 1.360 52 G CA -1.150 43.630 45.100 -0.532 0.000 0.783 52 G HN -0.136 nan 8.290 nan 0.000 0.484 53 P HA 0.303 nan 4.420 nan 0.000 0.262 53 P C -0.427 176.647 177.300 -0.376 0.000 1.199 53 P CA -0.028 62.962 63.100 -0.183 0.000 0.763 53 P CB 1.022 32.639 31.700 -0.137 0.000 0.790 54 V N 4.035 123.845 119.914 -0.173 0.000 2.349 54 V HA 0.193 4.343 4.120 0.050 0.000 0.284 54 V C 0.345 176.382 176.094 -0.096 0.000 1.014 54 V CA -0.346 61.848 62.300 -0.176 0.000 0.826 54 V CB 1.354 33.108 31.823 -0.116 0.000 1.009 54 V HN 0.389 nan 8.190 nan 0.000 0.431 55 S N 3.839 119.476 115.700 -0.105 0.000 2.499 55 S HA 0.741 5.241 4.470 0.050 0.000 0.275 55 S C 0.250 174.858 174.600 0.012 0.000 1.257 55 S CA -0.179 58.011 58.200 -0.017 0.000 1.050 55 S CB 1.046 64.244 63.200 -0.003 0.000 0.937 55 S HN 1.042 nan 8.310 nan 0.000 0.490 56 A N 3.272 126.132 122.820 0.066 0.000 2.422 56 A HA 0.653 5.003 4.320 0.050 0.000 0.302 56 A C -0.642 177.085 177.584 0.238 0.000 1.041 56 A CA -0.774 51.346 52.037 0.137 0.000 0.708 56 A CB 1.135 20.165 19.000 0.049 0.000 1.257 56 A HN 0.672 nan 8.150 nan 0.000 0.414 57 E N 0.747 121.141 120.200 0.323 0.000 2.343 57 E HA 0.496 4.875 4.350 0.050 0.000 0.269 57 E C 0.024 176.700 176.600 0.128 0.000 1.047 57 E CA -0.242 56.275 56.400 0.196 0.000 0.874 57 E CB 1.201 30.989 29.700 0.146 0.000 1.033 57 E HN 0.744 nan 8.360 nan 0.000 0.409 58 V N 1.766 121.709 119.914 0.049 0.000 2.863 58 V HA 0.239 4.389 4.120 0.050 0.000 0.307 58 V C 1.035 177.085 176.094 -0.074 0.000 1.061 58 V CA -0.653 61.635 62.300 -0.020 0.000 1.024 58 V CB 1.364 33.190 31.823 0.005 0.000 1.049 58 V HN 0.656 nan 8.190 nan 0.000 0.471 59 V N 0.994 120.842 119.914 -0.110 0.000 2.302 59 V HA -0.054 4.096 4.120 0.050 0.000 0.243 59 V C 1.495 177.554 176.094 -0.058 0.000 1.036 59 V CA 1.642 63.878 62.300 -0.106 0.000 1.020 59 V CB -0.334 31.416 31.823 -0.121 0.000 0.657 59 V HN 0.945 nan 8.190 nan 0.000 0.453 60 S N 0.002 115.675 115.700 -0.046 0.000 2.584 60 S HA 0.313 4.813 4.470 0.050 0.000 0.270 60 S C 0.641 175.233 174.600 -0.013 0.000 1.346 60 S CA -0.121 58.062 58.200 -0.030 0.000 1.018 60 S CB 0.987 64.168 63.200 -0.032 0.000 0.899 60 S HN 0.266 nan 8.310 nan 0.000 0.542 61 L N 0.438 121.659 121.223 -0.003 0.000 2.781 61 L HA 0.182 4.552 4.340 0.050 0.000 0.245 61 L C 0.379 177.266 176.870 0.029 0.000 1.118 61 L CA -0.076 54.772 54.840 0.012 0.000 0.918 61 L CB 0.083 42.147 42.059 0.009 0.000 1.246 61 L HN 0.638 nan 8.230 nan 0.000 0.526 62 D N -1.051 119.365 120.400 0.026 0.000 2.313 62 D HA -0.099 4.571 4.640 0.050 0.000 0.247 62 D C 0.933 177.275 176.300 0.071 0.000 1.094 62 D CA -0.365 53.668 54.000 0.054 0.000 0.925 62 D CB 1.308 42.133 40.800 0.041 0.000 1.188 62 D HN 0.011 nan 8.370 nan 0.000 0.430 63 Y N 1.136 121.436 120.300 -0.000 0.000 2.081 63 Y HA -0.233 4.347 4.550 0.050 0.000 0.280 63 Y C 2.068 177.969 175.900 0.002 0.000 1.163 63 Y CA 2.193 60.294 58.100 0.002 0.000 1.135 63 Y CB -0.094 38.366 38.460 0.001 0.000 0.970 63 Y HN 0.534 nan 8.280 nan 0.000 0.498 64 E N -0.517 119.567 120.200 -0.194 0.000 2.051 64 E HA -0.175 4.205 4.350 0.050 0.000 0.192 64 E C 2.391 178.861 176.600 -0.215 0.000 0.991 64 E CA 1.036 57.264 56.400 -0.287 0.000 0.799 64 E CB -0.605 29.051 29.700 -0.073 0.000 0.748 64 E HN 0.663 nan 8.360 nan 0.000 0.449 65 G N 0.681 109.413 108.800 -0.114 0.000 2.408 65 G HA2 -0.251 3.739 3.960 0.050 0.000 0.217 65 G HA3 -0.251 3.739 3.960 0.050 0.000 0.217 65 G C 1.535 176.380 174.900 -0.091 0.000 1.150 65 G CA 0.550 45.600 45.100 -0.083 0.000 0.776 65 G HN 0.104 nan 8.290 nan 0.000 0.542 66 M N -0.033 119.510 119.600 -0.096 0.000 2.117 66 M HA -0.071 4.439 4.480 0.050 0.000 0.262 66 M C 2.678 178.918 176.300 -0.100 0.000 1.065 66 M CA 1.009 56.266 55.300 -0.071 0.000 1.114 66 M CB -0.213 32.368 32.600 -0.031 0.000 1.361 66 M HN 0.132 nan 8.290 nan 0.000 0.408 67 V N -0.061 119.728 119.914 -0.209 0.000 2.307 67 V HA -0.261 3.889 4.120 0.050 0.000 0.245 67 V C 2.274 178.291 176.094 -0.128 0.000 1.045 67 V CA 1.740 63.917 62.300 -0.205 0.000 1.024 67 V CB -0.731 30.862 31.823 -0.383 0.000 0.651 67 V HN 0.424 nan 8.190 nan 0.000 0.449 68 R N -0.152 120.269 120.500 -0.132 0.000 2.094 68 R HA -0.225 4.145 4.340 0.050 0.000 0.239 68 R C 2.345 178.616 176.300 -0.048 0.000 1.137 68 R CA 2.128 58.180 56.100 -0.079 0.000 0.943 68 R CB -0.337 29.919 30.300 -0.072 0.000 0.850 68 R HN 0.629 nan 8.270 nan 0.000 0.433 69 E N -0.152 120.021 120.200 -0.044 0.000 2.107 69 E HA -0.118 4.262 4.350 0.050 0.000 0.191 69 E C 2.037 178.639 176.600 0.003 0.000 0.982 69 E CA 0.840 57.229 56.400 -0.019 0.000 0.809 69 E CB -0.053 29.632 29.700 -0.024 0.000 0.756 69 E HN 0.350 nan 8.360 nan 0.000 0.459 70 A N 1.727 124.545 122.820 -0.004 0.000 1.908 70 A HA -0.232 4.117 4.320 0.050 0.000 0.218 70 A C 2.078 179.672 177.584 0.015 0.000 1.181 70 A CA 1.459 53.506 52.037 0.017 0.000 0.627 70 A CB -0.452 18.555 19.000 0.011 0.000 0.818 70 A HN 0.094 nan 8.150 nan 0.000 0.445 71 R N -0.796 119.702 120.500 -0.003 0.000 2.096 71 R HA -0.115 4.255 4.340 0.050 0.000 0.235 71 R C 2.274 178.578 176.300 0.006 0.000 1.127 71 R CA 1.396 57.495 56.100 -0.002 0.000 0.968 71 R CB -0.269 30.023 30.300 -0.013 0.000 0.861 71 R HN 0.700 nan 8.270 nan 0.000 0.440 72 E N 0.773 120.978 120.200 0.008 0.000 2.047 72 E HA -0.142 4.238 4.350 0.050 0.000 0.191 72 E C 2.021 178.641 176.600 0.033 0.000 0.987 72 E CA 0.872 57.283 56.400 0.017 0.000 0.799 72 E CB 0.067 29.777 29.700 0.017 0.000 0.752 72 E HN 0.280 nan 8.360 nan 0.000 0.449 73 L N 0.254 121.507 121.223 0.051 0.000 2.093 73 L HA -0.150 4.220 4.340 0.050 0.000 0.208 73 L C 2.561 179.457 176.870 0.044 0.000 1.085 73 L CA 0.903 55.785 54.840 0.071 0.000 0.755 73 L CB -0.370 41.756 42.059 0.112 0.000 0.904 73 L HN 0.154 nan 8.230 nan 0.000 0.435 74 A N -0.802 122.038 122.820 0.033 0.000 1.972 74 A HA -0.207 4.143 4.320 0.050 0.000 0.219 74 A C 2.156 179.742 177.584 0.005 0.000 1.169 74 A CA 1.148 53.197 52.037 0.021 0.000 0.635 74 A CB -0.312 18.699 19.000 0.018 0.000 0.810 74 A HN 0.416 nan 8.150 nan 0.000 0.446 75 Q N -0.382 119.421 119.800 0.005 0.000 2.364 75 Q HA -0.063 4.307 4.340 0.050 0.000 0.209 75 Q C 1.942 177.938 176.000 -0.007 0.000 0.977 75 Q CA 0.799 56.600 55.803 -0.003 0.000 0.885 75 Q CB -0.334 28.405 28.738 0.000 0.000 0.941 75 Q HN 0.786 nan 8.270 nan 0.000 0.464 76 I N -0.247 120.323 120.570 0.000 0.000 2.226 76 I HA -0.147 4.053 4.170 0.050 0.000 0.245 76 I C 1.128 177.236 176.117 -0.015 0.000 1.100 76 I CA 0.711 62.009 61.300 -0.004 0.000 1.374 76 I CB 0.138 38.137 38.000 -0.001 0.000 1.057 76 I HN -0.016 nan 8.210 nan 0.000 0.413 77 S N -0.996 114.690 115.700 -0.024 0.000 2.558 77 S HA 0.143 4.643 4.470 0.050 0.000 0.277 77 S C 0.259 174.797 174.600 -0.102 0.000 1.143 77 S CA -0.710 57.457 58.200 -0.055 0.000 0.865 77 S CB 1.260 64.461 63.200 0.003 0.000 1.102 77 S HN 0.186 nan 8.310 nan 0.000 0.454 78 E N 1.418 121.478 120.200 -0.233 0.000 2.267 78 E HA -0.139 4.241 4.350 0.050 0.000 0.197 78 E C 0.291 176.746 176.600 -0.241 0.000 0.998 78 E CA 1.351 57.584 56.400 -0.278 0.000 0.830 78 E CB -0.126 29.340 29.700 -0.391 0.000 0.751 78 E HN 0.729 nan 8.360 nan 0.000 0.491 79 Y N -0.484 119.814 120.300 -0.004 0.000 2.544 79 Y HA 0.042 4.623 4.550 0.051 0.000 0.286 79 Y C 0.992 176.884 175.900 -0.014 0.000 1.141 79 Y CA -0.163 57.930 58.100 -0.011 0.000 1.299 79 Y CB -0.057 38.380 38.460 -0.038 0.000 1.030 79 Y HN -0.182 nan 8.280 nan 0.000 0.543 80 V N 1.680 121.658 119.914 0.105 0.000 2.585 80 V HA 0.177 4.327 4.120 0.050 0.000 0.296 80 V C -0.153 175.993 176.094 0.086 0.000 1.035 80 V CA -0.295 62.046 62.300 0.067 0.000 1.084 80 V CB 0.581 32.427 31.823 0.039 0.000 0.953 80 V HN -0.064 nan 8.190 nan 0.000 0.483 81 V N 8.026 127.993 119.914 0.089 0.000 2.495 81 V HA 0.465 4.615 4.120 0.050 0.000 0.298 81 V C -0.119 176.044 176.094 0.114 0.000 1.031 81 V CA -0.653 61.728 62.300 0.134 0.000 0.871 81 V CB 1.740 33.672 31.823 0.183 0.000 0.988 81 V HN 0.746 nan 8.190 nan 0.000 0.432 82 I N 4.145 124.788 120.570 0.121 0.000 2.352 82 I HA 0.286 4.486 4.170 0.050 0.000 0.290 82 I C 0.473 176.662 176.117 0.121 0.000 1.036 82 I CA 0.003 61.370 61.300 0.111 0.000 1.336 82 I CB 0.767 38.821 38.000 0.089 0.000 1.407 82 I HN 0.477 nan 8.210 nan 0.000 0.497 83 K N 6.384 126.858 120.400 0.122 0.000 2.379 83 K HA 0.411 4.761 4.320 0.050 0.000 0.284 83 K C -0.858 175.804 176.600 0.102 0.000 1.044 83 K CA -0.009 56.350 56.287 0.122 0.000 0.974 83 K CB 0.449 33.027 32.500 0.129 0.000 0.962 83 K HN 0.390 nan 8.250 nan 0.000 0.474 84 I N 6.742 127.370 120.570 0.098 0.000 2.466 84 I HA 0.295 4.495 4.170 0.050 0.000 0.289 84 I C -2.243 173.916 176.117 0.071 0.000 1.026 84 I CA -2.989 58.358 61.300 0.078 0.000 1.078 84 I CB 1.436 39.483 38.000 0.079 0.000 1.249 84 I HN 0.508 nan 8.210 nan 0.000 0.429 85 P HA 0.101 nan 4.420 nan 0.000 0.272 85 P C -0.281 177.043 177.300 0.040 0.000 1.223 85 P CA -0.606 62.517 63.100 0.040 0.000 0.784 85 P CB 0.825 32.541 31.700 0.028 0.000 0.923 86 M N 3.703 123.323 119.600 0.034 0.000 2.869 86 M HA 0.158 4.667 4.480 0.050 0.000 0.299 86 M C -0.471 175.848 176.300 0.032 0.000 1.508 86 M CA 0.600 55.922 55.300 0.036 0.000 1.551 86 M CB -1.593 31.031 32.600 0.040 0.000 1.384 86 M HN 0.440 nan 8.290 nan 0.000 0.491 87 T N 2.166 116.738 114.554 0.030 0.000 2.841 87 T HA 0.656 5.036 4.350 0.050 0.000 0.296 87 T C -2.423 172.289 174.700 0.021 0.000 1.166 87 T CA -1.527 60.587 62.100 0.024 0.000 1.007 87 T CB 1.309 70.192 68.868 0.024 0.000 1.253 87 T HN 0.204 nan 8.240 nan 0.000 0.511 88 P HA -0.092 nan 4.420 nan 0.000 0.215 88 P C 0.866 178.168 177.300 0.003 0.000 1.163 88 P CA 1.326 64.425 63.100 -0.001 0.000 0.894 88 P CB -0.103 31.591 31.700 -0.008 0.000 0.791 89 D N -1.160 119.255 120.400 0.026 0.000 2.144 89 D HA -0.092 4.578 4.640 0.050 0.000 0.199 89 D C 2.236 178.610 176.300 0.123 0.000 0.984 89 D CA 1.617 55.661 54.000 0.075 0.000 0.834 89 D CB -1.138 39.726 40.800 0.106 0.000 0.955 89 D HN 0.143 nan 8.370 nan 0.000 0.465 90 G N 0.735 109.586 108.800 0.085 0.000 2.440 90 G HA2 -0.209 3.781 3.960 0.050 0.000 0.218 90 G HA3 -0.209 3.781 3.960 0.050 0.000 0.218 90 G C 1.543 176.491 174.900 0.080 0.000 1.154 90 G CA 0.269 45.419 45.100 0.085 0.000 0.767 90 G HN 0.198 nan 8.290 nan 0.000 0.552 91 I N 0.579 121.178 120.570 0.049 0.000 2.353 91 I HA -0.043 4.157 4.170 0.050 0.000 0.248 91 I C 2.561 178.692 176.117 0.023 0.000 1.119 91 I CA 1.036 62.351 61.300 0.026 0.000 1.417 91 I CB -0.767 37.233 38.000 0.000 0.000 1.078 91 I HN 0.203 nan 8.210 nan 0.000 0.421 92 K N 1.018 121.421 120.400 0.004 0.000 2.032 92 K HA -0.190 4.160 4.320 0.050 0.000 0.209 92 K C 2.189 178.873 176.600 0.139 0.000 1.048 92 K CA 1.774 58.018 56.287 -0.072 0.000 0.927 92 K CB -0.026 32.289 32.500 -0.308 0.000 0.712 92 K HN 0.275 nan 8.250 nan 0.000 0.441 93 A N 0.408 123.427 122.820 0.332 0.000 1.933 93 A HA -0.117 4.233 4.320 0.050 0.000 0.218 93 A C 2.207 179.897 177.584 0.177 0.000 1.175 93 A CA 1.538 53.785 52.037 0.351 0.000 0.628 93 A CB -0.531 18.588 19.000 0.200 0.000 0.814 93 A HN 0.154 nan 8.150 nan 0.000 0.444 94 V N 0.429 120.412 119.914 0.114 0.000 2.343 94 V HA -0.264 3.886 4.120 0.050 0.000 0.247 94 V C 2.529 178.658 176.094 0.057 0.000 1.051 94 V CA 2.275 64.617 62.300 0.071 0.000 1.036 94 V CB -0.661 31.189 31.823 0.046 0.000 0.654 94 V HN 0.640 nan 8.190 nan 0.000 0.451 95 K N -0.087 120.345 120.400 0.053 0.000 2.032 95 K HA -0.206 4.144 4.320 0.050 0.000 0.209 95 K C 2.216 178.850 176.600 0.057 0.000 1.048 95 K CA 2.111 58.417 56.287 0.033 0.000 0.927 95 K CB -0.318 32.186 32.500 0.007 0.000 0.712 95 K HN 0.501 nan 8.250 nan 0.000 0.441 96 T N 2.000 116.621 114.554 0.112 0.000 2.674 96 T HA -0.093 4.287 4.350 0.050 0.000 0.265 96 T C 1.882 176.628 174.700 0.076 0.000 1.039 96 T CA 1.337 63.513 62.100 0.127 0.000 1.150 96 T CB -0.117 68.901 68.868 0.250 0.000 0.864 96 T HN 0.165 nan 8.240 nan 0.000 0.427 97 L N 0.757 122.022 121.223 0.070 0.000 2.093 97 L HA -0.069 4.301 4.340 0.050 0.000 0.208 97 L C 2.876 179.766 176.870 0.033 0.000 1.085 97 L CA 0.828 55.694 54.840 0.043 0.000 0.755 97 L CB -0.611 41.474 42.059 0.044 0.000 0.904 97 L HN 0.226 nan 8.230 nan 0.000 0.435 98 S N 0.292 116.011 115.700 0.032 0.000 2.359 98 S HA -0.224 4.276 4.470 0.050 0.000 0.224 98 S C 2.208 176.816 174.600 0.014 0.000 1.035 98 S CA 1.381 59.591 58.200 0.017 0.000 1.018 98 S CB -0.362 62.844 63.200 0.009 0.000 0.876 98 S HN 0.513 nan 8.310 nan 0.000 0.448 99 A N 1.284 124.116 122.820 0.019 0.000 2.019 99 A HA -0.126 4.223 4.320 0.050 0.000 0.219 99 A C 1.731 179.324 177.584 0.015 0.000 1.164 99 A CA 1.246 53.292 52.037 0.016 0.000 0.644 99 A CB -0.368 18.645 19.000 0.021 0.000 0.805 99 A HN 0.611 nan 8.150 nan 0.000 0.449 100 E N -1.395 118.815 120.200 0.017 0.000 2.465 100 E HA 0.310 4.690 4.350 0.050 0.000 0.191 100 E C 0.952 177.557 176.600 0.010 0.000 1.053 100 E CA 0.170 56.578 56.400 0.013 0.000 0.869 100 E CB -0.044 29.665 29.700 0.013 0.000 0.977 100 E HN 0.689 nan 8.360 nan 0.000 0.483 101 G N 1.943 110.749 108.800 0.010 0.000 2.143 101 G HA2 -0.295 3.695 3.960 0.050 0.000 0.248 101 G HA3 -0.295 3.695 3.960 0.050 0.000 0.248 101 G C 0.153 175.061 174.900 0.013 0.000 0.991 101 G CA -0.055 45.050 45.100 0.008 0.000 0.689 101 G HN 0.280 nan 8.290 nan 0.000 0.522 102 I N 0.764 121.345 120.570 0.019 0.000 2.315 102 I HA 0.280 4.480 4.170 0.050 0.000 0.291 102 I C 0.710 176.852 176.117 0.042 0.000 1.006 102 I CA -0.616 60.702 61.300 0.029 0.000 1.265 102 I CB 1.144 39.160 38.000 0.027 0.000 1.387 102 I HN -0.027 nan 8.210 nan 0.000 0.475 103 K N 4.493 124.929 120.400 0.059 0.000 2.270 103 K HA 0.422 4.772 4.320 0.050 0.000 0.276 103 K C -0.122 176.548 176.600 0.117 0.000 1.023 103 K CA -0.284 56.053 56.287 0.082 0.000 0.955 103 K CB 1.110 33.683 32.500 0.122 0.000 0.975 103 K HN 0.661 nan 8.250 nan 0.000 0.471 104 T N -0.929 113.703 114.554 0.130 0.000 2.903 104 T HA 0.347 4.727 4.350 0.050 0.000 0.299 104 T C -0.937 173.906 174.700 0.237 0.000 1.093 104 T CA -1.074 61.117 62.100 0.152 0.000 1.002 104 T CB 1.529 70.457 68.868 0.099 0.000 1.127 104 T HN 0.427 nan 8.240 nan 0.000 0.488 105 N N 1.541 120.376 118.700 0.226 0.000 2.540 105 N HA 0.329 5.099 4.740 0.050 0.000 0.275 105 N C -1.307 174.307 175.510 0.173 0.000 1.053 105 N CA -0.536 52.668 53.050 0.257 0.000 0.876 105 N CB 1.541 40.160 38.487 0.222 0.000 1.284 105 N HN 0.595 nan 8.380 nan 0.000 0.518 106 V N 2.611 122.618 119.914 0.155 0.000 2.455 106 V HA 0.313 4.463 4.120 0.050 0.000 0.273 106 V C 0.976 177.140 176.094 0.117 0.000 1.045 106 V CA -0.028 62.340 62.300 0.113 0.000 0.976 106 V CB 0.716 32.591 31.823 0.086 0.000 0.993 106 V HN 0.662 nan 8.190 nan 0.000 0.475 107 T N 4.443 119.063 114.554 0.110 0.000 2.905 107 T HA 0.624 5.004 4.350 0.050 0.000 0.283 107 T C 0.176 174.879 174.700 0.006 0.000 1.031 107 T CA -0.567 61.621 62.100 0.146 0.000 1.002 107 T CB 0.624 69.620 68.868 0.212 0.000 1.200 107 T HN 0.614 nan 8.240 nan 0.000 0.560 108 L N 0.512 121.599 121.223 -0.227 0.000 3.597 108 L HA -0.110 4.260 4.340 0.050 0.000 0.440 108 L C -0.500 176.247 176.870 -0.205 0.000 1.277 108 L CA -0.229 54.350 54.840 -0.434 0.000 0.852 108 L CB -1.925 40.053 42.059 -0.135 0.000 1.708 108 L HN 0.261 nan 8.230 nan 0.000 0.885 109 V N 0.510 120.227 119.914 -0.327 0.000 2.370 109 V HA 0.310 4.460 4.120 0.050 0.000 0.279 109 V C 0.541 176.364 176.094 -0.452 0.000 1.029 109 V CA 0.227 62.415 62.300 -0.186 0.000 0.870 109 V CB 1.364 33.147 31.823 -0.068 0.000 0.984 109 V HN 0.288 nan 8.190 nan 0.000 0.451 110 F N 2.213 122.172 119.950 0.014 0.000 2.781 110 F HA 0.299 4.854 4.527 0.048 0.000 0.322 110 F C 0.884 176.696 175.800 0.019 0.000 1.108 110 F CA -0.093 57.920 58.000 0.021 0.000 1.179 110 F CB 0.903 39.899 39.000 -0.006 0.000 1.072 110 F HN 0.539 nan 8.300 nan 0.000 0.545 111 S N -1.615 114.164 115.700 0.132 0.000 2.556 111 S HA 0.489 4.989 4.470 0.050 0.000 0.271 111 S C -2.610 172.026 174.600 0.059 0.000 1.135 111 S CA -1.293 56.962 58.200 0.092 0.000 0.858 111 S CB 2.097 65.353 63.200 0.092 0.000 1.114 111 S HN -0.234 nan 8.310 nan 0.000 0.468 112 P HA 0.079 nan 4.420 nan 0.000 0.220 112 P C 1.514 178.867 177.300 0.089 0.000 1.148 112 P CA 1.595 64.736 63.100 0.068 0.000 0.803 112 P CB -0.141 31.605 31.700 0.077 0.000 0.782 113 A N -0.164 122.700 122.820 0.074 0.000 1.877 113 A HA -0.252 4.098 4.320 0.050 0.000 0.216 113 A C 2.291 179.906 177.584 0.052 0.000 1.186 113 A CA 1.542 53.618 52.037 0.065 0.000 0.620 113 A CB -1.317 17.714 19.000 0.052 0.000 0.822 113 A HN 0.155 nan 8.150 nan 0.000 0.443 114 Q N -0.758 119.074 119.800 0.052 0.000 2.096 114 Q HA -0.135 4.235 4.340 0.050 0.000 0.204 114 Q C 2.389 178.414 176.000 0.041 0.000 0.982 114 Q CA 1.469 57.298 55.803 0.043 0.000 0.850 114 Q CB -0.386 28.385 28.738 0.055 0.000 0.901 114 Q HN 0.690 nan 8.270 nan 0.000 0.422 115 A N 0.497 123.353 122.820 0.059 0.000 2.019 115 A HA -0.166 4.184 4.320 0.050 0.000 0.219 115 A C 1.952 179.624 177.584 0.147 0.000 1.164 115 A CA 1.028 53.126 52.037 0.101 0.000 0.644 115 A CB -0.531 18.499 19.000 0.051 0.000 0.805 115 A HN 0.318 nan 8.150 nan 0.000 0.449 116 I N -0.456 120.165 120.570 0.086 0.000 2.202 116 I HA -0.245 3.955 4.170 0.050 0.000 0.242 116 I C 2.299 178.300 176.117 -0.194 0.000 1.091 116 I CA 1.143 62.410 61.300 -0.054 0.000 1.368 116 I CB -0.301 37.726 38.000 0.046 0.000 1.058 116 I HN 0.286 nan 8.210 nan 0.000 0.410 117 L N 0.392 121.564 121.223 -0.086 0.000 2.083 117 L HA -0.171 4.199 4.340 0.050 0.000 0.209 117 L C 2.843 179.648 176.870 -0.108 0.000 1.083 117 L CA 1.206 55.992 54.840 -0.091 0.000 0.752 117 L CB -0.870 41.166 42.059 -0.039 0.000 0.899 117 L HN 0.224 nan 8.230 nan 0.000 0.433 118 A N 0.408 123.185 122.820 -0.070 0.000 1.883 118 A HA -0.213 4.137 4.320 0.050 0.000 0.217 118 A C 2.580 180.088 177.584 -0.126 0.000 1.186 118 A CA 1.988 53.997 52.037 -0.046 0.000 0.624 118 A CB -0.820 18.196 19.000 0.026 0.000 0.822 118 A HN 0.394 nan 8.150 nan 0.000 0.444 119 A N -0.465 122.189 122.820 -0.277 0.000 1.877 119 A HA -0.177 4.172 4.320 0.050 0.000 0.216 119 A C 2.136 179.436 177.584 -0.473 0.000 1.186 119 A CA 1.890 53.597 52.037 -0.549 0.000 0.620 119 A CB -0.464 17.684 19.000 -1.420 0.000 0.822 119 A HN 0.535 nan 8.150 nan 0.000 0.443 120 K N -0.540 119.586 120.400 -0.456 0.000 2.147 120 K HA -0.036 4.314 4.320 0.050 0.000 0.205 120 K C 2.064 178.582 176.600 -0.137 0.000 1.049 120 K CA 1.018 57.155 56.287 -0.249 0.000 0.936 120 K CB -0.247 32.139 32.500 -0.190 0.000 0.722 120 K HN 0.451 nan 8.250 nan 0.000 0.446 121 A N 0.146 122.894 122.820 -0.120 0.000 2.167 121 A HA 0.097 4.447 4.320 0.050 0.000 0.214 121 A C 1.301 178.854 177.584 -0.051 0.000 1.151 121 A CA 1.140 53.138 52.037 -0.065 0.000 0.735 121 A CB -0.162 18.812 19.000 -0.043 0.000 0.802 121 A HN 0.427 nan 8.150 nan 0.000 0.467 122 G N -2.135 106.620 108.800 -0.074 0.000 2.135 122 G HA2 0.209 4.199 3.960 0.050 0.000 0.183 122 G HA3 0.209 4.199 3.960 0.050 0.000 0.183 122 G C 0.291 175.165 174.900 -0.043 0.000 1.004 122 G CA 0.063 45.131 45.100 -0.054 0.000 0.677 122 G HN 1.483 nan 8.290 nan 0.000 0.512 123 A N -0.032 122.763 122.820 -0.041 0.000 2.531 123 A HA 0.590 4.940 4.320 0.050 0.000 0.236 123 A C 1.651 179.208 177.584 -0.045 0.000 1.062 123 A CA 1.558 53.592 52.037 -0.006 0.000 0.760 123 A CB 0.238 19.257 19.000 0.031 0.000 0.995 123 A HN 0.824 nan 8.150 nan 0.000 0.501 124 T N 1.105 115.618 114.554 -0.069 0.000 2.812 124 T HA 0.053 4.433 4.350 0.050 0.000 0.264 124 T C -0.118 174.291 174.700 -0.485 0.000 1.042 124 T CA 1.678 63.599 62.100 -0.298 0.000 1.140 124 T CB -0.312 68.339 68.868 -0.362 0.000 0.870 124 T HN 0.594 nan 8.240 nan 0.000 0.445 125 Y N -1.123 119.234 120.300 0.095 0.000 2.581 125 Y HA 0.673 5.255 4.550 0.052 0.000 0.345 125 Y C -0.513 175.444 175.900 0.095 0.000 1.036 125 Y CA -1.431 56.731 58.100 0.103 0.000 1.042 125 Y CB 1.657 40.184 38.460 0.111 0.000 1.289 125 Y HN -0.215 nan 8.280 nan 0.000 0.471 126 V N 1.102 121.171 119.914 0.260 0.000 2.735 126 V HA 0.642 4.792 4.120 0.050 0.000 0.310 126 V C -1.033 175.108 176.094 0.080 0.000 1.061 126 V CA -0.408 61.981 62.300 0.149 0.000 0.913 126 V CB 2.087 33.983 31.823 0.122 0.000 1.005 126 V HN 0.786 nan 8.190 nan 0.000 0.428 127 S N 7.756 123.497 115.700 0.070 0.000 2.532 127 S HA 0.480 4.980 4.470 0.050 0.000 0.256 127 S C -2.804 171.823 174.600 0.044 0.000 1.298 127 S CA -0.952 57.264 58.200 0.028 0.000 1.166 127 S CB 1.288 64.536 63.200 0.080 0.000 1.022 127 S HN 0.676 nan 8.310 nan 0.000 0.480 128 P HA 0.230 nan 4.420 nan 0.000 0.276 128 P C -0.776 176.441 177.300 -0.138 0.000 1.235 128 P CA -0.353 62.686 63.100 -0.102 0.000 0.772 128 P CB 0.156 31.773 31.700 -0.139 0.000 0.871 129 F N 3.003 122.645 119.950 -0.514 0.000 2.406 129 F HA 0.074 4.632 4.527 0.050 0.000 0.358 129 F C 1.547 177.211 175.800 -0.226 0.000 1.161 129 F CA -0.113 57.643 58.000 -0.406 0.000 1.185 129 F CB -0.072 38.571 39.000 -0.595 0.000 1.421 129 F HN 0.079 nan 8.300 nan 0.000 0.576 130 V N 2.845 122.657 119.914 -0.171 0.000 2.244 130 V HA -0.189 3.961 4.120 0.050 0.000 0.244 130 V C 2.386 178.414 176.094 -0.110 0.000 1.042 130 V CA 2.346 64.526 62.300 -0.199 0.000 1.006 130 V CB -0.995 30.566 31.823 -0.436 0.000 0.641 130 V HN 0.845 nan 8.190 nan 0.000 0.446 131 G N -0.249 108.465 108.800 -0.143 0.000 2.442 131 G HA2 -0.230 3.760 3.960 0.050 0.000 0.219 131 G HA3 -0.230 3.760 3.960 0.050 0.000 0.219 131 G C 1.708 176.714 174.900 0.177 0.000 1.141 131 G CA 0.608 45.767 45.100 0.099 0.000 0.763 131 G HN 0.438 nan 8.290 nan 0.000 0.554 132 R N -0.759 119.880 120.500 0.232 0.000 2.115 132 R HA 0.119 4.489 4.340 0.050 0.000 0.230 132 R C 2.544 178.997 176.300 0.255 0.000 1.111 132 R CA 0.788 57.059 56.100 0.286 0.000 0.976 132 R CB -0.272 30.300 30.300 0.454 0.000 0.870 132 R HN 0.280 nan 8.270 nan 0.000 0.445 133 M N 0.735 120.504 119.600 0.283 0.000 2.132 133 M HA -0.118 4.392 4.480 0.050 0.000 0.263 133 M C 1.278 177.665 176.300 0.145 0.000 1.065 133 M CA 1.471 56.900 55.300 0.215 0.000 1.122 133 M CB -0.609 32.121 32.600 0.216 0.000 1.365 133 M HN -0.019 nan 8.290 nan 0.000 0.411 134 D N 0.891 121.380 120.400 0.149 0.000 2.133 134 D HA -0.171 4.499 4.640 0.050 0.000 0.195 134 D C 1.436 177.813 176.300 0.128 0.000 0.997 134 D CA 1.224 55.315 54.000 0.152 0.000 0.840 134 D CB -0.226 40.715 40.800 0.235 0.000 0.947 134 D HN 0.296 nan 8.370 nan 0.000 0.452 135 D N -0.426 120.051 120.400 0.129 0.000 2.264 135 D HA -0.079 4.590 4.640 0.050 0.000 0.208 135 D C 1.701 178.043 176.300 0.070 0.000 0.966 135 D CA 0.167 54.226 54.000 0.098 0.000 0.864 135 D CB 0.027 40.888 40.800 0.100 0.000 0.933 135 D HN 0.154 nan 8.370 nan 0.000 0.499 136 L N 0.708 121.973 121.223 0.069 0.000 2.610 136 L HA -0.016 4.354 4.340 0.050 0.000 0.232 136 L C 1.034 177.931 176.870 0.044 0.000 1.149 136 L CA 0.490 55.357 54.840 0.045 0.000 0.872 136 L CB -1.158 40.924 42.059 0.038 0.000 0.992 136 L HN 0.086 nan 8.230 nan 0.000 0.447 137 S N -1.473 114.261 115.700 0.056 0.000 3.533 137 S HA -0.319 4.181 4.470 0.050 0.000 0.347 137 S C 0.744 175.373 174.600 0.048 0.000 1.101 137 S CA 1.371 59.602 58.200 0.051 0.000 1.009 137 S CB -2.611 60.613 63.200 0.039 0.000 0.916 137 S HN 0.705 nan 8.310 nan 0.000 0.496 138 N N 1.227 119.961 118.700 0.057 0.000 2.235 138 N HA 0.205 4.974 4.740 0.050 0.000 0.209 138 N C -0.659 174.889 175.510 0.062 0.000 1.122 138 N CA 0.120 53.203 53.050 0.054 0.000 0.845 138 N CB 0.298 38.818 38.487 0.054 0.000 1.004 138 N HN 0.542 nan 8.380 nan 0.000 0.499 139 D N -0.033 120.410 120.400 0.071 0.000 4.161 139 D HA -0.104 4.565 4.640 0.050 0.000 0.246 139 D C 0.962 177.302 176.300 0.067 0.000 1.064 139 D CA 0.540 54.582 54.000 0.070 0.000 1.187 139 D CB -0.945 39.888 40.800 0.054 0.000 0.871 139 D HN 0.435 nan 8.370 nan 0.000 0.413 140 G N 2.323 111.167 108.800 0.073 0.000 2.421 140 G HA2 -0.213 3.777 3.960 0.050 0.000 0.217 140 G HA3 -0.213 3.777 3.960 0.050 0.000 0.217 140 G C 1.622 176.517 174.900 -0.008 0.000 1.143 140 G CA 0.687 45.810 45.100 0.037 0.000 0.784 140 G HN 0.458 nan 8.290 nan 0.000 0.541 141 M N 0.222 119.828 119.600 0.011 0.000 2.229 141 M HA 0.027 4.537 4.480 0.050 0.000 0.264 141 M C 2.451 178.753 176.300 0.003 0.000 1.063 141 M CA 1.025 56.325 55.300 0.000 0.000 1.114 141 M CB -0.560 32.068 32.600 0.048 0.000 1.387 141 M HN 0.279 nan 8.290 nan 0.000 0.420 142 R N 1.345 121.857 120.500 0.020 0.000 2.075 142 R HA -0.143 4.227 4.340 0.050 0.000 0.232 142 R C 2.090 178.397 176.300 0.011 0.000 1.126 142 R CA 1.916 58.027 56.100 0.018 0.000 0.963 142 R CB -0.630 29.686 30.300 0.027 0.000 0.858 142 R HN 0.454 nan 8.270 nan 0.000 0.435 143 M N -0.708 118.900 119.600 0.014 0.000 2.175 143 M HA 0.028 4.538 4.480 0.050 0.000 0.264 143 M C 1.823 178.110 176.300 -0.021 0.000 1.063 143 M CA 1.625 56.931 55.300 0.011 0.000 1.119 143 M CB -0.557 32.063 32.600 0.033 0.000 1.377 143 M HN 0.190 nan 8.290 nan 0.000 0.415 144 L N 1.133 122.330 121.223 -0.043 0.000 2.046 144 L HA 0.112 4.482 4.340 0.050 0.000 0.208 144 L C 2.388 179.218 176.870 -0.066 0.000 1.077 144 L CA 2.341 57.134 54.840 -0.078 0.000 0.747 144 L CB -1.256 40.744 42.059 -0.099 0.000 0.896 144 L HN 0.466 nan 8.230 nan 0.000 0.432 145 G N -1.555 107.222 108.800 -0.037 0.000 2.443 145 G HA2 -0.192 3.798 3.960 0.050 0.000 0.219 145 G HA3 -0.192 3.798 3.960 0.050 0.000 0.219 145 G C 1.435 176.328 174.900 -0.013 0.000 1.131 145 G CA 0.619 45.704 45.100 -0.025 0.000 0.775 145 G HN 0.517 nan 8.290 nan 0.000 0.547 146 E N -0.114 120.083 120.200 -0.005 0.000 2.106 146 E HA -0.011 4.369 4.350 0.050 0.000 0.192 146 E C 2.426 179.039 176.600 0.023 0.000 0.984 146 E CA 0.405 56.815 56.400 0.017 0.000 0.806 146 E CB -0.066 29.651 29.700 0.027 0.000 0.750 146 E HN 0.476 nan 8.360 nan 0.000 0.458 147 I N 0.468 121.022 120.570 -0.027 0.000 2.233 147 I HA -0.227 3.973 4.170 0.050 0.000 0.243 147 I C 2.338 178.382 176.117 -0.122 0.000 1.093 147 I CA 0.604 61.849 61.300 -0.092 0.000 1.380 147 I CB -0.211 37.663 38.000 -0.210 0.000 1.067 147 I HN -0.017 nan 8.210 nan 0.000 0.413 148 V N 1.129 120.978 119.914 -0.108 0.000 2.282 148 V HA -0.341 3.809 4.120 0.050 0.000 0.249 148 V C 2.559 178.679 176.094 0.044 0.000 1.057 148 V CA 2.435 64.709 62.300 -0.044 0.000 1.032 148 V CB -0.675 31.122 31.823 -0.042 0.000 0.645 148 V HN 0.480 nan 8.190 nan 0.000 0.447 149 E N 0.278 120.498 120.200 0.033 0.000 2.058 149 E HA -0.235 4.145 4.350 0.050 0.000 0.194 149 E C 1.981 178.616 176.600 0.059 0.000 0.997 149 E CA 1.960 58.379 56.400 0.032 0.000 0.801 149 E CB -0.377 29.335 29.700 0.021 0.000 0.746 149 E HN 0.595 nan 8.360 nan 0.000 0.450 150 I N -0.282 120.374 120.570 0.143 0.000 2.226 150 I HA -0.263 3.936 4.170 0.050 0.000 0.245 150 I C 1.791 178.120 176.117 0.353 0.000 1.100 150 I CA 1.007 62.456 61.300 0.247 0.000 1.374 150 I CB -0.220 38.012 38.000 0.387 0.000 1.057 150 I HN 0.227 nan 8.210 nan 0.000 0.413 151 Y N 0.957 121.366 120.300 0.182 0.000 2.314 151 Y HA -0.156 4.425 4.550 0.051 0.000 0.293 151 Y C 2.449 178.355 175.900 0.010 0.000 1.129 151 Y CA 0.810 59.038 58.100 0.214 0.000 1.201 151 Y CB -0.745 37.857 38.460 0.236 0.000 0.999 151 Y HN 0.239 nan 8.280 nan 0.000 0.541 152 N N 0.152 118.930 118.700 0.130 0.000 2.142 152 N HA -0.152 4.618 4.740 0.050 0.000 0.186 152 N C 1.364 176.806 175.510 -0.114 0.000 1.023 152 N CA 1.086 54.140 53.050 0.006 0.000 0.852 152 N CB -0.469 38.017 38.487 -0.001 0.000 0.998 152 N HN 0.353 nan 8.380 nan 0.000 0.424 153 N N 0.142 118.714 118.700 -0.214 0.000 2.223 153 N HA -0.126 4.644 4.740 0.050 0.000 0.185 153 N C 0.785 175.937 175.510 -0.597 0.000 1.016 153 N CA 1.021 53.799 53.050 -0.454 0.000 0.863 153 N CB -0.203 37.858 38.487 -0.710 0.000 0.983 153 N HN 0.422 nan 8.380 nan 0.000 0.429 154 Y N -1.098 119.007 120.300 -0.326 0.000 2.445 154 Y HA 0.354 4.933 4.550 0.049 0.000 0.247 154 Y C 1.466 177.045 175.900 -0.536 0.000 1.129 154 Y CA -0.240 57.538 58.100 -0.536 0.000 1.251 154 Y CB 0.081 37.916 38.460 -1.041 0.000 1.176 154 Y HN -0.009 nan 8.280 nan 0.000 0.522 155 G N 0.937 109.584 108.800 -0.254 0.000 2.305 155 G HA2 -0.335 3.655 3.960 0.050 0.000 0.287 155 G HA3 -0.335 3.655 3.960 0.050 0.000 0.287 155 G C -0.184 174.623 174.900 -0.155 0.000 1.036 155 G CA -0.218 44.793 45.100 -0.148 0.000 0.887 155 G HN 0.134 nan 8.290 nan 0.000 0.505 156 F N 0.427 120.307 119.950 -0.117 0.000 2.635 156 F HA 0.223 4.780 4.527 0.050 0.000 0.379 156 F C 1.888 177.587 175.800 -0.168 0.000 1.094 156 F CA 0.361 58.216 58.000 -0.241 0.000 1.300 156 F CB 0.472 39.100 39.000 -0.621 0.000 1.035 156 F HN 0.513 nan 8.300 nan 0.000 0.581 157 E N -0.633 119.598 120.200 0.053 0.000 2.204 157 E HA -0.090 4.289 4.350 0.050 0.000 0.194 157 E C 0.452 177.043 176.600 -0.014 0.000 0.989 157 E CA 0.934 57.332 56.400 -0.003 0.000 0.824 157 E CB -0.857 28.829 29.700 -0.023 0.000 0.756 157 E HN 0.474 nan 8.360 nan 0.000 0.477 158 T N 1.922 116.469 114.554 -0.011 0.000 2.905 158 T HA -0.031 4.349 4.350 0.050 0.000 0.299 158 T C -0.063 174.744 174.700 0.178 0.000 1.024 158 T CA 0.354 62.472 62.100 0.030 0.000 1.151 158 T CB 0.435 69.321 68.868 0.030 0.000 0.987 158 T HN 0.186 nan 8.240 nan 0.000 0.535 159 E N 1.905 122.170 120.200 0.108 0.000 2.204 159 E HA 0.360 4.739 4.350 0.050 0.000 0.276 159 E C -0.210 176.539 176.600 0.247 0.000 0.974 159 E CA -0.620 55.892 56.400 0.186 0.000 0.815 159 E CB 1.413 31.210 29.700 0.161 0.000 1.119 159 E HN 0.521 nan 8.360 nan 0.000 0.393 160 I N 3.933 124.581 120.570 0.130 0.000 2.325 160 I HA 0.193 4.393 4.170 0.050 0.000 0.291 160 I C -0.112 175.984 176.117 -0.036 0.000 1.019 160 I CA -0.228 61.070 61.300 -0.004 0.000 1.302 160 I CB 0.583 38.496 38.000 -0.145 0.000 1.401 160 I HN 0.307 nan 8.210 nan 0.000 0.485 161 I N 6.700 127.238 120.570 -0.054 0.000 2.307 161 I HA 0.311 4.511 4.170 0.050 0.000 0.287 161 I C 0.662 176.674 176.117 -0.176 0.000 1.054 161 I CA -0.483 60.723 61.300 -0.156 0.000 1.218 161 I CB 1.090 38.994 38.000 -0.159 0.000 1.398 161 I HN 0.618 nan 8.210 nan 0.000 0.475 162 A N 5.671 128.374 122.820 -0.195 0.000 2.526 162 A HA 0.544 4.894 4.320 0.050 0.000 0.267 162 A C 0.478 177.901 177.584 -0.269 0.000 1.095 162 A CA 0.165 52.070 52.037 -0.221 0.000 0.775 162 A CB -0.181 18.701 19.000 -0.198 0.000 1.036 162 A HN 0.814 nan 8.150 nan 0.000 0.510 163 A N 2.319 124.924 122.820 -0.357 0.000 2.347 163 A HA 0.793 5.143 4.320 0.050 0.000 0.301 163 A C 0.879 178.109 177.584 -0.590 0.000 1.163 163 A CA 0.126 51.860 52.037 -0.504 0.000 0.860 163 A CB 0.556 19.136 19.000 -0.700 0.000 1.367 163 A HN 2.279 nan 8.150 nan 0.000 0.461 164 S N -0.726 114.588 115.700 -0.643 0.000 3.628 164 S HA -0.115 4.385 4.470 0.050 0.000 0.373 164 S C -0.052 174.402 174.600 -0.243 0.000 0.968 164 S CA 0.399 58.367 58.200 -0.387 0.000 1.215 164 S CB -1.715 61.302 63.200 -0.306 0.000 0.912 164 S HN 0.624 nan 8.310 nan 0.000 0.495 165 I N 2.703 123.153 120.570 -0.200 0.000 2.342 165 I HA 0.353 4.553 4.170 0.050 0.000 0.291 165 I C 1.490 177.612 176.117 0.008 0.000 1.010 165 I CA -0.145 61.094 61.300 -0.102 0.000 1.308 165 I CB 1.222 39.152 38.000 -0.117 0.000 1.400 165 I HN 0.390 nan 8.210 nan 0.000 0.488 166 R N 4.721 125.270 120.500 0.083 0.000 2.316 166 R HA 0.202 4.572 4.340 0.050 0.000 0.201 166 R C 0.226 176.490 176.300 -0.060 0.000 0.888 166 R CA 0.350 56.442 56.100 -0.014 0.000 1.041 166 R CB 0.547 30.874 30.300 0.045 0.000 1.115 166 R HN 0.782 nan 8.270 nan 0.000 0.559 167 H N -3.030 116.022 119.070 -0.029 0.000 3.003 167 H HA 0.260 4.843 4.556 0.045 0.000 0.327 167 H C -2.680 172.604 175.328 -0.072 0.000 1.353 167 H CA -1.758 54.233 56.048 -0.096 0.000 1.142 167 H CB 1.850 31.502 29.762 -0.184 0.000 1.864 167 H HN -0.380 nan 8.280 nan 0.000 0.529 168 P HA -0.099 nan 4.420 nan 0.000 0.218 168 P C 1.742 179.090 177.300 0.079 0.000 1.148 168 P CA 1.250 64.379 63.100 0.048 0.000 0.822 168 P CB 0.195 31.908 31.700 0.022 0.000 0.784 169 M N -1.996 117.708 119.600 0.174 0.000 2.296 169 M HA -0.140 4.370 4.480 0.050 0.000 0.265 169 M C 1.950 178.352 176.300 0.170 0.000 1.064 169 M CA 1.639 57.026 55.300 0.146 0.000 1.109 169 M CB -1.794 30.869 32.600 0.105 0.000 1.396 169 M HN 0.208 nan 8.290 nan 0.000 0.430 170 H N -0.918 118.188 119.070 0.059 0.000 2.352 170 H HA -0.114 4.472 4.556 0.049 0.000 0.299 170 H C 2.160 177.437 175.328 -0.086 0.000 1.097 170 H CA 1.225 57.207 56.048 -0.111 0.000 1.311 170 H CB 0.321 29.868 29.762 -0.357 0.000 1.377 170 H HN 0.112 nan 8.280 nan 0.000 0.504 171 V N 0.090 120.036 119.914 0.052 0.000 2.270 171 V HA -0.222 3.928 4.120 0.050 0.000 0.245 171 V C 2.428 178.514 176.094 -0.013 0.000 1.043 171 V CA 1.420 63.714 62.300 -0.010 0.000 1.014 171 V CB -0.370 31.434 31.823 -0.032 0.000 0.645 171 V HN 0.246 nan 8.190 nan 0.000 0.447 172 V N -0.108 119.808 119.914 0.003 0.000 2.343 172 V HA -0.261 3.889 4.120 0.050 0.000 0.247 172 V C 2.421 178.516 176.094 0.001 0.000 1.051 172 V CA 2.069 64.366 62.300 -0.005 0.000 1.036 172 V CB -0.648 31.176 31.823 0.001 0.000 0.654 172 V HN 0.614 nan 8.190 nan 0.000 0.451 173 E N 0.139 120.354 120.200 0.025 0.000 2.072 173 E HA -0.141 4.239 4.350 0.050 0.000 0.191 173 E C 2.357 178.956 176.600 -0.001 0.000 0.985 173 E CA 1.165 57.578 56.400 0.023 0.000 0.801 173 E CB -0.310 29.424 29.700 0.056 0.000 0.750 173 E HN 0.590 nan 8.360 nan 0.000 0.452 174 A N 1.583 124.395 122.820 -0.013 0.000 1.902 174 A HA -0.148 4.202 4.320 0.050 0.000 0.217 174 A C 2.386 179.944 177.584 -0.044 0.000 1.181 174 A CA 1.737 53.748 52.037 -0.045 0.000 0.623 174 A CB -0.594 18.361 19.000 -0.074 0.000 0.818 174 A HN 0.294 nan 8.150 nan 0.000 0.443 175 A N -0.381 122.415 122.820 -0.040 0.000 1.902 175 A HA -0.018 4.331 4.320 0.050 0.000 0.217 175 A C 2.137 179.702 177.584 -0.031 0.000 1.181 175 A CA 1.467 53.480 52.037 -0.040 0.000 0.623 175 A CB -0.582 18.390 19.000 -0.046 0.000 0.818 175 A HN 0.464 nan 8.150 nan 0.000 0.443 176 L N -0.503 120.706 121.223 -0.024 0.000 2.141 176 L HA -0.165 4.205 4.340 0.050 0.000 0.209 176 L C 2.750 179.610 176.870 -0.016 0.000 1.094 176 L CA 1.623 56.452 54.840 -0.018 0.000 0.763 176 L CB -0.415 41.637 42.059 -0.012 0.000 0.908 176 L HN 0.705 nan 8.230 nan 0.000 0.437 177 M N -1.788 117.801 119.600 -0.018 0.000 2.556 177 M HA 0.339 4.849 4.480 0.050 0.000 0.245 177 M C 1.130 177.419 176.300 -0.018 0.000 1.128 177 M CA 0.966 56.256 55.300 -0.017 0.000 1.069 177 M CB 0.166 32.754 32.600 -0.020 0.000 1.469 177 M HN 0.071 nan 8.290 nan 0.000 0.494 178 G N 2.008 110.796 108.800 -0.020 0.000 2.212 178 G HA2 -0.189 3.801 3.960 0.050 0.000 0.255 178 G HA3 -0.189 3.801 3.960 0.050 0.000 0.255 178 G C -0.138 174.752 174.900 -0.017 0.000 1.062 178 G CA 0.160 45.252 45.100 -0.014 0.000 0.815 178 G HN 0.474 nan 8.290 nan 0.000 0.497 179 V N -0.023 119.868 119.914 -0.038 0.000 2.999 179 V HA 0.169 4.319 4.120 0.050 0.000 0.307 179 V C 1.612 177.679 176.094 -0.044 0.000 1.084 179 V CA 0.847 63.116 62.300 -0.053 0.000 1.155 179 V CB 0.750 32.521 31.823 -0.086 0.000 0.975 179 V HN 0.447 nan 8.190 nan 0.000 0.490 180 D N 3.899 124.277 120.400 -0.037 0.000 2.123 180 D HA 0.057 4.727 4.640 0.050 0.000 0.200 180 D C 0.245 176.498 176.300 -0.079 0.000 0.976 180 D CA 1.639 55.627 54.000 -0.019 0.000 0.831 180 D CB 0.353 41.166 40.800 0.021 0.000 0.974 180 D HN 0.462 nan 8.370 nan 0.000 0.469 181 I N 0.188 120.663 120.570 -0.158 0.000 2.722 181 I HA 0.200 4.400 4.170 0.050 0.000 0.295 181 I C -0.978 174.966 176.117 -0.290 0.000 1.161 181 I CA -0.864 60.242 61.300 -0.323 0.000 1.032 181 I CB 3.201 40.834 38.000 -0.612 0.000 1.244 181 I HN -0.393 nan 8.210 nan 0.000 0.421 182 V N 2.929 122.677 119.914 -0.277 0.000 2.448 182 V HA 0.473 4.623 4.120 0.050 0.000 0.295 182 V C -0.119 175.863 176.094 -0.187 0.000 1.025 182 V CA -0.515 61.661 62.300 -0.206 0.000 0.859 182 V CB 1.798 33.541 31.823 -0.133 0.000 0.988 182 V HN 0.794 nan 8.190 nan 0.000 0.431 183 T N 7.197 121.660 114.554 -0.152 0.000 2.771 183 T HA 0.788 5.167 4.350 0.050 0.000 0.281 183 T C -0.563 174.108 174.700 -0.048 0.000 0.982 183 T CA -0.467 61.607 62.100 -0.043 0.000 0.978 183 T CB 0.450 69.316 68.868 -0.004 0.000 0.930 183 T HN 0.762 nan 8.240 nan 0.000 0.447 184 M N 4.054 123.661 119.600 0.011 0.000 2.575 184 M HA 0.708 5.218 4.480 0.050 0.000 0.284 184 M C -3.056 173.280 176.300 0.061 0.000 1.253 184 M CA -2.462 52.843 55.300 0.009 0.000 0.861 184 M CB 1.939 34.539 32.600 -0.001 0.000 1.733 184 M HN 0.189 nan 8.290 nan 0.000 0.462 185 P HA 0.116 nan 4.420 nan 0.000 0.269 185 P C -0.068 177.335 177.300 0.172 0.000 1.215 185 P CA -0.213 62.959 63.100 0.119 0.000 0.780 185 P CB 0.338 32.097 31.700 0.098 0.000 0.898 186 F N 2.977 122.975 119.950 0.080 0.000 2.126 186 F HA -0.249 4.291 4.527 0.021 0.000 0.299 186 F C 2.160 178.039 175.800 0.131 0.000 1.096 186 F CA 2.223 60.296 58.000 0.122 0.000 1.255 186 F CB -0.785 38.279 39.000 0.107 0.000 0.997 186 F HN 0.350 nan 8.300 nan 0.000 0.479 187 A N -0.234 122.702 122.820 0.193 0.000 1.940 187 A HA -0.176 4.174 4.320 0.050 0.000 0.219 187 A C 2.275 179.865 177.584 0.010 0.000 1.176 187 A CA 2.162 54.255 52.037 0.094 0.000 0.631 187 A CB -1.400 17.675 19.000 0.124 0.000 0.814 187 A HN 0.295 nan 8.150 nan 0.000 0.446 188 V N -0.469 119.457 119.914 0.020 0.000 2.358 188 V HA -0.202 3.948 4.120 0.050 0.000 0.246 188 V C 2.442 178.508 176.094 -0.045 0.000 1.047 188 V CA 1.739 64.037 62.300 -0.003 0.000 1.035 188 V CB -0.859 30.966 31.823 0.005 0.000 0.658 188 V HN 0.574 nan 8.190 nan 0.000 0.452 189 L N 0.531 121.713 121.223 -0.069 0.000 2.012 189 L HA -0.210 4.160 4.340 0.050 0.000 0.210 189 L C 2.409 179.219 176.870 -0.100 0.000 1.073 189 L CA 2.035 56.813 54.840 -0.103 0.000 0.748 189 L CB -0.748 41.274 42.059 -0.061 0.000 0.891 189 L HN 0.370 nan 8.230 nan 0.000 0.431 190 E N -0.588 119.505 120.200 -0.178 0.000 2.097 190 E HA -0.285 4.095 4.350 0.050 0.000 0.196 190 E C 2.181 178.807 176.600 0.043 0.000 1.000 190 E CA 1.570 57.928 56.400 -0.070 0.000 0.804 190 E CB -0.128 29.473 29.700 -0.165 0.000 0.740 190 E HN 0.501 nan 8.360 nan 0.000 0.454 191 K N 0.433 120.826 120.400 -0.011 0.000 2.147 191 K HA -0.118 4.232 4.320 0.050 0.000 0.205 191 K C 2.139 178.730 176.600 -0.014 0.000 1.049 191 K CA 0.785 57.070 56.287 -0.004 0.000 0.936 191 K CB -0.085 32.409 32.500 -0.010 0.000 0.722 191 K HN 0.147 nan 8.250 nan 0.000 0.446 192 L N -0.294 120.888 121.223 -0.069 0.000 2.131 192 L HA -0.170 4.200 4.340 0.050 0.000 0.210 192 L C 1.982 178.738 176.870 -0.190 0.000 1.092 192 L CA 1.170 55.916 54.840 -0.156 0.000 0.759 192 L CB -0.497 41.404 42.059 -0.263 0.000 0.903 192 L HN 0.111 nan 8.230 nan 0.000 0.435 193 F N 0.266 120.102 119.950 -0.191 0.000 2.365 193 F HA -0.076 4.478 4.527 0.046 0.000 0.300 193 F C 1.353 177.086 175.800 -0.112 0.000 1.090 193 F CA 0.909 58.788 58.000 -0.202 0.000 1.408 193 F CB -0.158 38.662 39.000 -0.300 0.000 1.060 193 F HN -0.062 nan 8.300 nan 0.000 0.534 194 K N -0.028 120.426 120.400 0.091 0.000 2.156 194 K HA 0.292 4.642 4.320 0.050 0.000 0.271 194 K C -0.683 175.969 176.600 0.087 0.000 0.995 194 K CA -0.414 55.912 56.287 0.064 0.000 0.890 194 K CB 1.138 33.652 32.500 0.022 0.000 1.073 194 K HN -0.026 nan 8.250 nan 0.000 0.454 195 H N 3.273 122.332 119.070 -0.020 0.000 3.086 195 H HA 0.119 4.705 4.556 0.051 0.000 0.353 195 H C -2.298 173.011 175.328 -0.032 0.000 1.134 195 H CA -1.719 54.312 56.048 -0.028 0.000 1.248 195 H CB 2.324 32.067 29.762 -0.032 0.000 1.878 195 H HN 0.359 nan 8.280 nan 0.000 0.527 196 P HA -0.110 nan 4.420 nan 0.000 0.220 196 P C 1.514 178.857 177.300 0.071 0.000 1.148 196 P CA 0.892 63.956 63.100 -0.060 0.000 0.803 196 P CB 0.428 32.042 31.700 -0.142 0.000 0.782 197 M N -0.875 118.907 119.600 0.304 0.000 2.254 197 M HA -0.039 4.471 4.480 0.050 0.000 0.265 197 M C 1.944 178.270 176.300 0.044 0.000 1.066 197 M CA 1.447 56.843 55.300 0.160 0.000 1.123 197 M CB -1.924 30.765 32.600 0.149 0.000 1.388 197 M HN -0.043 nan 8.290 nan 0.000 0.425 198 T N 1.087 115.690 114.554 0.081 0.000 2.684 198 T HA -0.157 4.223 4.350 0.050 0.000 0.267 198 T C 1.312 175.990 174.700 -0.037 0.000 1.036 198 T CA 1.702 63.803 62.100 0.003 0.000 1.148 198 T CB -0.293 68.598 68.868 0.038 0.000 0.863 198 T HN 0.298 nan 8.240 nan 0.000 0.436 199 D N 1.015 121.406 120.400 -0.015 0.000 2.117 199 D HA 0.007 4.676 4.640 0.050 0.000 0.197 199 D C 2.131 178.385 176.300 -0.076 0.000 0.987 199 D CA 0.669 54.645 54.000 -0.040 0.000 0.829 199 D CB -0.442 40.342 40.800 -0.027 0.000 0.961 199 D HN 0.309 nan 8.370 nan 0.000 0.460 200 L N 0.499 121.676 121.223 -0.077 0.000 2.093 200 L HA -0.034 4.336 4.340 0.050 0.000 0.208 200 L C 2.559 179.299 176.870 -0.216 0.000 1.085 200 L CA 1.297 56.072 54.840 -0.109 0.000 0.755 200 L CB -0.661 41.354 42.059 -0.073 0.000 0.904 200 L HN 0.090 nan 8.230 nan 0.000 0.435 201 G N 0.245 108.875 108.800 -0.283 0.000 2.440 201 G HA2 -0.246 3.744 3.960 0.050 0.000 0.218 201 G HA3 -0.246 3.744 3.960 0.050 0.000 0.218 201 G C 1.601 176.088 174.900 -0.689 0.000 1.154 201 G CA 0.727 45.461 45.100 -0.609 0.000 0.767 201 G HN 0.268 nan 8.290 nan 0.000 0.552 202 I N 0.505 120.883 120.570 -0.320 0.000 2.226 202 I HA -0.137 4.063 4.170 0.050 0.000 0.245 202 I C 2.792 178.827 176.117 -0.136 0.000 1.100 202 I CA 1.230 62.425 61.300 -0.175 0.000 1.374 202 I CB -0.127 37.827 38.000 -0.076 0.000 1.057 202 I HN 0.267 nan 8.210 nan 0.000 0.413 203 E N -0.001 120.117 120.200 -0.135 0.000 2.106 203 E HA -0.260 4.120 4.350 0.050 0.000 0.192 203 E C 2.170 178.718 176.600 -0.085 0.000 0.984 203 E CA 0.814 57.164 56.400 -0.083 0.000 0.806 203 E CB -0.062 29.599 29.700 -0.066 0.000 0.750 203 E HN 0.184 nan 8.360 nan 0.000 0.458 204 R N 0.517 120.907 120.500 -0.182 0.000 2.092 204 R HA -0.074 4.296 4.340 0.050 0.000 0.231 204 R C 0.788 177.144 176.300 0.093 0.000 1.119 204 R CA 1.074 57.105 56.100 -0.115 0.000 0.970 204 R CB -0.177 29.995 30.300 -0.213 0.000 0.864 204 R HN 0.082 nan 8.270 nan 0.000 0.440 205 F N -0.658 119.294 119.950 0.004 0.000 2.777 205 F HA 0.336 4.894 4.527 0.052 0.000 0.291 205 F C 1.161 176.964 175.800 0.004 0.000 1.187 205 F CA -0.157 57.845 58.000 0.003 0.000 1.406 205 F CB -0.520 38.482 39.000 0.003 0.000 0.982 205 F HN 0.022 nan 8.300 nan 0.000 0.509 206 M N -0.093 119.578 119.600 0.118 0.000 2.879 206 M HA 0.107 4.617 4.480 0.050 0.000 0.241 206 M C 2.454 178.791 176.300 0.061 0.000 1.523 206 M CA 1.149 56.491 55.300 0.071 0.000 1.195 206 M CB -0.280 32.339 32.600 0.031 0.000 1.277 206 M HN 0.102 nan 8.290 nan 0.000 0.557 207 E N 1.372 121.603 120.200 0.052 0.000 2.169 207 E HA -0.202 4.178 4.350 0.050 0.000 0.202 207 E C 0.341 176.975 176.600 0.056 0.000 1.016 207 E CA 2.118 58.545 56.400 0.044 0.000 0.817 207 E CB -1.159 28.564 29.700 0.038 0.000 0.736 207 E HN 0.773 nan 8.360 nan 0.000 0.462 208 D N 0.000 120.451 120.400 0.084 0.000 6.856 208 D HA 0.000 4.670 4.640 0.050 0.000 0.175 208 D CA 0.000 54.042 54.000 0.070 0.000 0.868 208 D CB 0.000 40.842 40.800 0.070 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683