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_G 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 WKKYLE 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 0.000 175.446 175.328 0.197 0.000 0.993 -1 H CA 0.000 56.117 56.048 0.115 0.000 1.023 -1 H CB 0.000 29.810 29.762 0.080 0.000 1.292 0 H N 1.129 120.313 119.070 0.190 0.000 3.852 0 H HA -0.128 4.428 4.556 0.001 0.000 0.267 0 H C 0.158 175.555 175.328 0.114 0.000 0.661 0 H CA 0.686 56.803 56.048 0.114 0.000 0.773 0 H CB 0.184 29.996 29.762 0.083 0.000 1.294 0 H HN 0.308 nan 8.280 nan 0.000 0.301 1 M N 4.034 123.680 119.600 0.077 0.000 2.219 1 M HA 0.085 4.566 4.480 0.001 0.000 0.353 1 M C -0.012 176.322 176.300 0.057 0.000 1.304 1 M CA 0.348 55.670 55.300 0.037 0.000 1.115 1 M CB 0.172 32.743 32.600 -0.048 0.000 1.664 1 M HN 0.341 nan 8.290 nan 0.000 0.459 2 K N 5.740 126.155 120.400 0.026 0.000 2.110 2 K HA 0.579 4.900 4.320 0.001 0.000 0.263 2 K C -0.971 175.594 176.600 -0.060 0.000 0.975 2 K CA -0.524 55.776 56.287 0.022 0.000 0.895 2 K CB 1.673 34.181 32.500 0.014 0.000 1.060 2 K HN 0.702 nan 8.250 nan 0.000 0.448 3 I N 3.217 123.818 120.570 0.052 0.000 2.418 3 I HA 0.273 4.443 4.170 0.001 0.000 0.287 3 I C -0.832 175.462 176.117 0.295 0.000 1.008 3 I CA -0.760 60.579 61.300 0.066 0.000 1.104 3 I CB 0.833 38.875 38.000 0.070 0.000 1.264 3 I HN 0.272 nan 8.210 nan 0.000 0.438 4 F N 5.774 125.721 119.950 -0.005 0.000 2.432 4 F HA 0.542 5.069 4.527 0.001 0.000 0.329 4 F C 0.164 175.970 175.800 0.009 0.000 1.076 4 F CA -1.380 56.611 58.000 -0.016 0.000 1.018 4 F CB 1.218 40.180 39.000 -0.063 0.000 1.201 4 F HN 0.142 nan 8.300 nan 0.000 0.489 5 L N 2.257 123.601 121.223 0.202 0.000 2.295 5 L HA 0.325 4.665 4.340 0.001 0.000 0.285 5 L C -0.229 176.696 176.870 0.092 0.000 1.035 5 L CA -0.663 54.267 54.840 0.150 0.000 0.806 5 L CB 1.044 43.193 42.059 0.150 0.000 1.214 5 L HN 0.410 nan 8.230 nan 0.000 0.426 6 D N 2.578 123.027 120.400 0.082 0.000 2.470 6 D HA 0.189 4.830 4.640 0.001 0.000 0.226 6 D C -0.043 176.282 176.300 0.041 0.000 1.196 6 D CA 0.414 54.440 54.000 0.044 0.000 0.979 6 D CB 0.972 41.786 40.800 0.024 0.000 1.059 6 D HN 0.437 nan 8.370 nan 0.000 0.515 7 T N -0.996 113.565 114.554 0.012 0.000 2.786 7 T HA 0.507 4.857 4.350 0.001 0.000 0.316 7 T C -0.793 173.877 174.700 -0.050 0.000 1.503 7 T CA -0.374 61.721 62.100 -0.010 0.000 1.019 7 T CB 1.477 70.339 68.868 -0.010 0.000 1.415 7 T HN 0.073 nan 8.240 nan 0.000 0.496 8 A N 2.234 125.017 122.820 -0.063 0.000 2.508 8 A HA 0.394 4.714 4.320 0.001 0.000 0.250 8 A C 0.572 178.095 177.584 -0.101 0.000 1.208 8 A CA -0.286 51.696 52.037 -0.092 0.000 0.960 8 A CB -0.131 18.815 19.000 -0.090 0.000 1.099 8 A HN 0.712 nan 8.150 nan 0.000 0.542 9 N N 1.120 119.756 118.700 -0.108 0.000 2.430 9 N HA 0.240 4.980 4.740 0.001 0.000 0.265 9 N C 0.488 175.896 175.510 -0.169 0.000 1.100 9 N CA -0.204 52.765 53.050 -0.135 0.000 0.961 9 N CB 0.869 39.264 38.487 -0.154 0.000 1.075 9 N HN 0.287 nan 8.380 nan 0.000 0.478 10 L N 2.903 124.035 121.223 -0.151 0.000 2.240 10 L HA -0.041 4.299 4.340 0.001 0.000 0.211 10 L C 2.244 179.002 176.870 -0.187 0.000 1.106 10 L CA 0.673 55.422 54.840 -0.153 0.000 0.793 10 L CB -0.124 41.862 42.059 -0.122 0.000 0.927 10 L HN 0.582 nan 8.230 nan 0.000 0.446 11 E N 0.434 120.511 120.200 -0.206 0.000 2.072 11 E HA -0.215 4.135 4.350 0.001 0.000 0.191 11 E C 1.989 178.368 176.600 -0.368 0.000 0.985 11 E CA 1.142 57.399 56.400 -0.239 0.000 0.801 11 E CB -0.044 29.534 29.700 -0.203 0.000 0.750 11 E HN 0.572 nan 8.360 nan 0.000 0.452 12 E N 0.572 120.466 120.200 -0.511 0.000 2.085 12 E HA -0.158 4.192 4.350 0.001 0.000 0.194 12 E C 2.216 178.518 176.600 -0.498 0.000 0.994 12 E CA 0.847 56.700 56.400 -0.912 0.000 0.801 12 E CB -0.154 28.911 29.700 -1.057 0.000 0.743 12 E HN 0.219 nan 8.360 nan 0.000 0.453 13 I N 0.732 121.127 120.570 -0.291 0.000 2.315 13 I HA -0.275 3.896 4.170 0.001 0.000 0.248 13 I C 2.592 178.605 176.117 -0.173 0.000 1.117 13 I CA 0.903 62.106 61.300 -0.162 0.000 1.404 13 I CB -0.183 37.733 38.000 -0.139 0.000 1.071 13 I HN -0.066 nan 8.210 nan 0.000 0.419 14 K N 1.165 121.439 120.400 -0.211 0.000 2.009 14 K HA -0.209 4.112 4.320 0.001 0.000 0.210 14 K C 2.095 178.523 176.600 -0.287 0.000 1.049 14 K CA 1.708 57.871 56.287 -0.206 0.000 0.929 14 K CB -0.387 32.001 32.500 -0.187 0.000 0.714 14 K HN 0.332 nan 8.250 nan 0.000 0.440 15 K N -0.877 119.276 120.400 -0.411 0.000 2.020 15 K HA -0.112 4.208 4.320 0.001 0.000 0.212 15 K C 2.393 178.527 176.600 -0.777 0.000 1.050 15 K CA 1.714 57.547 56.287 -0.757 0.000 0.929 15 K CB -0.855 31.145 32.500 -0.833 0.000 0.714 15 K HN 0.515 nan 8.250 nan 0.000 0.443 16 G N 0.889 109.517 108.800 -0.286 0.000 2.469 16 G HA2 -0.282 3.678 3.960 0.001 0.000 0.219 16 G HA3 -0.282 3.678 3.960 0.001 0.000 0.219 16 G C 1.559 176.506 174.900 0.078 0.000 1.150 16 G CA 1.483 46.640 45.100 0.095 0.000 0.763 16 G HN 0.324 nan 8.290 nan 0.000 0.561 17 V N -1.871 118.020 119.914 -0.038 0.000 2.788 17 V HA 0.129 4.250 4.120 0.001 0.000 0.251 17 V C 2.165 178.252 176.094 -0.012 0.000 1.068 17 V CA 1.983 64.278 62.300 -0.008 0.000 1.090 17 V CB -0.384 31.413 31.823 -0.042 0.000 0.710 17 V HN 0.420 nan 8.190 nan 0.000 0.467 18 E N -0.225 119.906 120.200 -0.114 0.000 2.118 18 E HA -0.183 4.168 4.350 0.001 0.000 0.195 18 E C 1.906 178.541 176.600 0.058 0.000 0.992 18 E CA 1.857 58.197 56.400 -0.101 0.000 0.804 18 E CB -0.193 29.363 29.700 -0.239 0.000 0.741 18 E HN 0.787 nan 8.360 nan 0.000 0.458 19 W N -0.073 121.295 121.300 0.113 0.000 2.678 19 W HA 0.151 4.811 4.660 0.001 0.000 0.256 19 W C 1.343 177.937 176.519 0.125 0.000 1.280 19 W CA 1.126 58.564 57.345 0.155 0.000 1.345 19 W CB -0.440 29.185 29.460 0.274 0.000 1.118 19 W HN 0.176 nan 8.180 nan 0.000 0.629 20 G N 0.836 109.804 108.800 0.280 0.000 2.198 20 G HA2 -0.319 3.641 3.960 0.001 0.000 0.257 20 G HA3 -0.319 3.641 3.960 0.001 0.000 0.257 20 G C 0.546 175.564 174.900 0.196 0.000 1.042 20 G CA 0.421 45.634 45.100 0.189 0.000 0.791 20 G HN 0.362 nan 8.290 nan 0.000 0.502 21 I N -1.105 119.612 120.570 0.245 0.000 4.456 21 I HA 0.203 4.374 4.170 0.001 0.000 0.329 21 I C 0.667 176.901 176.117 0.195 0.000 1.313 21 I CA 0.126 61.552 61.300 0.210 0.000 1.205 21 I CB 1.147 39.287 38.000 0.232 0.000 1.179 21 I HN 0.044 nan 8.210 nan 0.000 0.419 22 V N 2.334 122.370 119.914 0.204 0.000 2.370 22 V HA 0.152 4.272 4.120 0.001 0.000 0.279 22 V C 0.266 176.439 176.094 0.131 0.000 1.029 22 V CA -0.217 62.191 62.300 0.179 0.000 0.870 22 V CB 1.344 33.266 31.823 0.165 0.000 0.984 22 V HN 0.177 nan 8.190 nan 0.000 0.451 23 D N 3.405 123.917 120.400 0.187 0.000 2.355 23 D HA 0.250 4.891 4.640 0.001 0.000 0.206 23 D C 0.770 177.075 176.300 0.008 0.000 1.010 23 D CA 0.928 55.028 54.000 0.167 0.000 0.875 23 D CB 1.500 42.492 40.800 0.320 0.000 0.966 23 D HN 0.706 nan 8.370 nan 0.000 0.512 24 G N -0.380 108.344 108.800 -0.128 0.000 2.488 24 G HA2 0.453 4.414 3.960 0.001 0.000 0.301 24 G HA3 0.453 4.414 3.960 0.001 0.000 0.301 24 G C -1.892 172.682 174.900 -0.544 0.000 1.339 24 G CA -0.452 44.255 45.100 -0.654 0.000 0.803 24 G HN -0.058 nan 8.290 nan 0.000 0.482 25 V N 0.386 119.947 119.914 -0.588 0.000 2.760 25 V HA 0.720 4.840 4.120 0.001 0.000 0.309 25 V C -0.162 175.782 176.094 -0.250 0.000 1.077 25 V CA -0.580 61.549 62.300 -0.284 0.000 0.910 25 V CB 2.045 33.751 31.823 -0.195 0.000 1.008 25 V HN 1.183 nan 8.190 nan 0.000 0.424 26 T N 0.127 114.631 114.554 -0.083 0.000 2.824 26 T HA 0.722 5.073 4.350 0.001 0.000 0.280 26 T C -0.320 174.366 174.700 -0.024 0.000 0.995 26 T CA -0.636 61.447 62.100 -0.028 0.000 1.009 26 T CB 1.858 70.759 68.868 0.055 0.000 0.955 26 T HN 0.670 nan 8.240 nan 0.000 0.452 27 T N 1.759 116.302 114.554 -0.018 0.000 2.887 27 T HA 0.738 5.089 4.350 0.001 0.000 0.292 27 T C -1.464 173.260 174.700 0.040 0.000 1.087 27 T CA -0.747 61.338 62.100 -0.025 0.000 1.009 27 T CB 1.254 70.057 68.868 -0.107 0.000 1.203 27 T HN 1.033 nan 8.240 nan 0.000 0.518 28 N N 1.155 119.888 118.700 0.055 0.000 2.591 28 N HA 0.492 5.233 4.740 0.001 0.000 0.263 28 N C -2.730 172.880 175.510 0.168 0.000 1.308 28 N CA -1.444 51.688 53.050 0.136 0.000 0.837 28 N CB 1.121 39.678 38.487 0.116 0.000 1.548 28 N HN 0.128 nan 8.380 nan 0.000 0.493 29 P HA -0.123 nan 4.420 nan 0.000 0.216 29 P C 0.798 178.192 177.300 0.156 0.000 1.150 29 P CA 1.906 65.183 63.100 0.296 0.000 0.837 29 P CB -0.105 31.722 31.700 0.212 0.000 0.786 30 T N -0.329 114.291 114.554 0.110 0.000 2.635 30 T HA -0.184 4.166 4.350 0.001 0.000 0.267 30 T C 1.863 176.596 174.700 0.054 0.000 1.040 30 T CA 1.191 63.336 62.100 0.074 0.000 1.156 30 T CB -1.336 67.572 68.868 0.067 0.000 0.863 30 T HN 0.044 nan 8.240 nan 0.000 0.430 31 L N 0.189 121.440 121.223 0.046 0.000 2.012 31 L HA -0.078 4.262 4.340 0.001 0.000 0.210 31 L C 2.748 179.616 176.870 -0.003 0.000 1.073 31 L CA 1.458 56.308 54.840 0.017 0.000 0.748 31 L CB -0.560 41.502 42.059 0.005 0.000 0.891 31 L HN 0.263 nan 8.230 nan 0.000 0.431 32 I N -1.254 119.311 120.570 -0.008 0.000 2.202 32 I HA -0.319 3.852 4.170 0.001 0.000 0.242 32 I C 2.828 178.948 176.117 0.006 0.000 1.091 32 I CA 1.460 62.740 61.300 -0.034 0.000 1.368 32 I CB -0.374 37.579 38.000 -0.077 0.000 1.058 32 I HN 0.259 nan 8.210 nan 0.000 0.410 33 S N 1.163 116.891 115.700 0.046 0.000 2.387 33 S HA -0.288 4.182 4.470 0.001 0.000 0.230 33 S C 2.252 176.867 174.600 0.025 0.000 1.035 33 S CA 2.229 60.459 58.200 0.048 0.000 1.014 33 S CB -0.324 62.915 63.200 0.064 0.000 0.836 33 S HN 0.455 nan 8.310 nan 0.000 0.466 34 K N 0.570 120.981 120.400 0.018 0.000 2.439 34 K HA 0.159 4.480 4.320 0.001 0.000 0.197 34 K C 1.584 178.182 176.600 -0.003 0.000 1.041 34 K CA 1.206 57.499 56.287 0.010 0.000 0.970 34 K CB -0.406 32.100 32.500 0.011 0.000 0.773 34 K HN 0.589 nan 8.250 nan 0.000 0.479 35 E N -1.045 119.148 120.200 -0.011 0.000 2.481 35 E HA 0.140 4.491 4.350 0.001 0.000 0.198 35 E C 0.917 177.506 176.600 -0.020 0.000 1.027 35 E CA 0.430 56.815 56.400 -0.024 0.000 0.900 35 E CB 0.653 30.328 29.700 -0.041 0.000 0.993 35 E HN 0.625 nan 8.360 nan 0.000 0.482 36 G N 1.620 110.415 108.800 -0.008 0.000 2.153 36 G HA2 -0.300 3.660 3.960 0.001 0.000 0.252 36 G HA3 -0.300 3.660 3.960 0.001 0.000 0.252 36 G C 0.381 175.278 174.900 -0.005 0.000 0.994 36 G CA 0.405 45.502 45.100 -0.004 0.000 0.698 36 G HN 0.465 nan 8.290 nan 0.000 0.521 37 A N -0.701 122.114 122.820 -0.008 0.000 2.312 37 A HA 0.921 5.242 4.320 0.001 0.000 0.326 37 A C 0.367 177.959 177.584 0.013 0.000 1.172 37 A CA 0.998 53.029 52.037 -0.011 0.000 0.821 37 A CB 0.812 19.789 19.000 -0.037 0.000 1.166 37 A HN 1.811 nan 8.150 nan 0.000 0.493 38 E N 0.605 120.819 120.200 0.023 0.000 2.390 38 E HA 0.393 4.744 4.350 0.001 0.000 0.261 38 E C 0.448 177.099 176.600 0.084 0.000 1.076 38 E CA -0.031 56.407 56.400 0.063 0.000 0.905 38 E CB 0.102 29.833 29.700 0.053 0.000 0.984 38 E HN 0.823 nan 8.360 nan 0.000 0.427 39 F N 0.969 120.916 119.950 -0.004 0.000 2.026 39 F HA -0.112 4.416 4.527 0.001 0.000 0.296 39 F C 2.376 178.174 175.800 -0.004 0.000 1.133 39 F CA 2.521 60.519 58.000 -0.003 0.000 1.188 39 F CB 0.117 39.118 39.000 0.001 0.000 0.968 39 F HN 0.540 nan 8.300 nan 0.000 0.476 40 K N -0.444 120.104 120.400 0.246 0.000 2.057 40 K HA -0.215 4.106 4.320 0.001 0.000 0.207 40 K C 2.198 178.807 176.600 0.015 0.000 1.049 40 K CA 1.418 57.782 56.287 0.129 0.000 0.931 40 K CB -0.356 32.227 32.500 0.138 0.000 0.714 40 K HN 0.329 nan 8.250 nan 0.000 0.440 41 Q N 0.562 120.369 119.800 0.011 0.000 2.096 41 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 41 Q C 2.189 178.155 176.000 -0.057 0.000 0.982 41 Q CA 1.508 57.301 55.803 -0.016 0.000 0.850 41 Q CB -0.080 28.652 28.738 -0.009 0.000 0.901 41 Q HN 0.088 nan 8.270 nan 0.000 0.422 42 R N 0.079 120.522 120.500 -0.094 0.000 2.090 42 R HA -0.042 4.298 4.340 0.001 0.000 0.228 42 R C 2.141 178.332 176.300 -0.181 0.000 1.110 42 R CA 0.947 56.965 56.100 -0.136 0.000 0.973 42 R CB -0.685 29.522 30.300 -0.154 0.000 0.869 42 R HN 0.061 nan 8.270 nan 0.000 0.440 43 V N 1.516 121.281 119.914 -0.248 0.000 2.332 43 V HA -0.242 3.878 4.120 0.001 0.000 0.248 43 V C 2.496 178.526 176.094 -0.106 0.000 1.055 43 V CA 1.950 64.120 62.300 -0.218 0.000 1.038 43 V CB -0.536 31.142 31.823 -0.243 0.000 0.651 43 V HN 0.307 nan 8.190 nan 0.000 0.450 44 K N 0.140 120.500 120.400 -0.067 0.000 2.026 44 K HA -0.205 4.116 4.320 0.001 0.000 0.208 44 K C 2.154 178.731 176.600 -0.039 0.000 1.048 44 K CA 1.859 58.129 56.287 -0.028 0.000 0.929 44 K CB -0.242 32.250 32.500 -0.012 0.000 0.713 44 K HN 0.601 nan 8.250 nan 0.000 0.439 45 E N 0.321 120.486 120.200 -0.058 0.000 2.085 45 E HA -0.182 4.169 4.350 0.001 0.000 0.194 45 E C 2.157 178.709 176.600 -0.080 0.000 0.994 45 E CA 1.416 57.778 56.400 -0.064 0.000 0.801 45 E CB -0.145 29.513 29.700 -0.069 0.000 0.743 45 E HN 0.305 nan 8.360 nan 0.000 0.453 46 I N 0.536 121.046 120.570 -0.101 0.000 2.252 46 I HA -0.301 3.870 4.170 0.001 0.000 0.245 46 I C 2.449 178.492 176.117 -0.123 0.000 1.102 46 I CA 0.565 61.792 61.300 -0.120 0.000 1.385 46 I CB -0.254 37.661 38.000 -0.141 0.000 1.064 46 I HN 0.264 nan 8.210 nan 0.000 0.414 47 C N 0.808 120.056 119.300 -0.087 0.000 2.413 47 C HA -0.195 4.265 4.460 0.001 0.000 0.276 47 C C 2.453 177.394 174.990 -0.082 0.000 1.236 47 C CA 1.029 60.011 59.018 -0.060 0.000 1.735 47 C CB -1.016 26.773 27.740 0.082 0.000 2.031 47 C HN 0.521 nan 8.230 nan 0.000 0.474 48 D N 0.267 120.646 120.400 -0.034 0.000 2.178 48 D HA -0.093 4.548 4.640 0.001 0.000 0.201 48 D C 1.851 178.104 176.300 -0.078 0.000 0.980 48 D CA 0.835 54.818 54.000 -0.028 0.000 0.842 48 D CB -0.388 40.402 40.800 -0.017 0.000 0.948 48 D HN 0.296 nan 8.370 nan 0.000 0.472 49 L N 0.055 121.216 121.223 -0.104 0.000 2.084 49 L HA 0.024 4.365 4.340 0.001 0.000 0.202 49 L C 2.122 178.905 176.870 -0.145 0.000 1.074 49 L CA 1.223 55.995 54.840 -0.113 0.000 0.757 49 L CB -0.688 41.303 42.059 -0.112 0.000 0.918 49 L HN -0.063 nan 8.230 nan 0.000 0.444 50 V N -0.274 119.527 119.914 -0.190 0.000 2.788 50 V HA -0.036 4.084 4.120 0.001 0.000 0.251 50 V C 1.019 176.919 176.094 -0.324 0.000 1.068 50 V CA 0.482 62.652 62.300 -0.217 0.000 1.090 50 V CB -0.438 31.255 31.823 -0.216 0.000 0.710 50 V HN 0.653 nan 8.190 nan 0.000 0.467 51 K N 0.868 120.969 120.400 -0.499 0.000 3.278 51 K HA -0.164 4.157 4.320 0.001 0.000 0.270 51 K C 0.214 176.176 176.600 -1.064 0.000 0.955 51 K CA 0.460 56.176 56.287 -0.952 0.000 0.723 51 K CB -1.740 30.513 32.500 -0.412 0.000 1.382 51 K HN 0.780 nan 8.250 nan 0.000 0.461 52 G N -0.144 108.060 108.800 -0.992 0.000 2.600 52 G HA2 0.460 4.421 3.960 0.001 0.000 0.293 52 G HA3 0.460 4.421 3.960 0.001 0.000 0.293 52 G C -3.197 171.538 174.900 -0.275 0.000 1.408 52 G CA -1.140 43.700 45.100 -0.433 0.000 0.782 52 G HN -0.159 nan 8.290 nan 0.000 0.482 53 P HA 0.252 nan 4.420 nan 0.000 0.261 53 P C -0.143 176.937 177.300 -0.367 0.000 1.183 53 P CA 0.089 63.091 63.100 -0.162 0.000 0.761 53 P CB 1.164 32.754 31.700 -0.183 0.000 0.785 54 V N 3.240 123.049 119.914 -0.175 0.000 2.357 54 V HA 0.372 4.493 4.120 0.001 0.000 0.281 54 V C -0.409 175.626 176.094 -0.099 0.000 1.015 54 V CA -0.324 61.862 62.300 -0.190 0.000 0.827 54 V CB 1.135 32.863 31.823 -0.159 0.000 1.018 54 V HN 0.333 nan 8.190 nan 0.000 0.432 55 S N 5.566 121.200 115.700 -0.110 0.000 2.505 55 S HA 0.781 5.252 4.470 0.001 0.000 0.276 55 S C 0.244 174.857 174.600 0.021 0.000 1.274 55 S CA 0.231 58.425 58.200 -0.010 0.000 1.053 55 S CB 1.114 64.321 63.200 0.011 0.000 0.919 55 S HN 1.529 nan 8.310 nan 0.000 0.490 56 A N 3.323 126.191 122.820 0.080 0.000 2.422 56 A HA 0.608 4.929 4.320 0.001 0.000 0.302 56 A C -0.326 177.386 177.584 0.213 0.000 1.041 56 A CA -1.046 51.084 52.037 0.155 0.000 0.708 56 A CB 0.918 20.014 19.000 0.160 0.000 1.257 56 A HN 0.819 nan 8.150 nan 0.000 0.414 57 E N 1.191 121.553 120.200 0.270 0.000 2.313 57 E HA 0.531 4.881 4.350 0.001 0.000 0.272 57 E C 0.034 176.692 176.600 0.097 0.000 1.038 57 E CA -0.784 55.718 56.400 0.170 0.000 0.863 57 E CB 1.248 31.035 29.700 0.146 0.000 1.060 57 E HN 0.608 nan 8.360 nan 0.000 0.402 58 V N 0.547 120.484 119.914 0.037 0.000 2.997 58 V HA 0.149 4.270 4.120 0.001 0.000 0.311 58 V C 0.980 177.038 176.094 -0.059 0.000 1.066 58 V CA -0.769 61.512 62.300 -0.031 0.000 1.039 58 V CB 1.393 33.208 31.823 -0.013 0.000 1.081 58 V HN 0.708 nan 8.190 nan 0.000 0.467 59 V N 1.391 121.246 119.914 -0.098 0.000 2.302 59 V HA -0.042 4.079 4.120 0.001 0.000 0.243 59 V C 1.602 177.669 176.094 -0.044 0.000 1.036 59 V CA 1.769 64.019 62.300 -0.084 0.000 1.020 59 V CB 0.030 31.788 31.823 -0.108 0.000 0.657 59 V HN 0.982 nan 8.190 nan 0.000 0.453 60 S N -0.168 115.507 115.700 -0.040 0.000 2.584 60 S HA 0.293 4.764 4.470 0.001 0.000 0.270 60 S C 0.663 175.259 174.600 -0.007 0.000 1.346 60 S CA -0.174 58.011 58.200 -0.025 0.000 1.018 60 S CB 1.010 64.191 63.200 -0.032 0.000 0.899 60 S HN 0.259 nan 8.310 nan 0.000 0.542 61 L N 0.640 121.866 121.223 0.004 0.000 2.701 61 L HA 0.186 4.527 4.340 0.001 0.000 0.238 61 L C 0.589 177.480 176.870 0.035 0.000 1.106 61 L CA 0.005 54.856 54.840 0.019 0.000 0.898 61 L CB 0.036 42.105 42.059 0.018 0.000 1.188 61 L HN 0.665 nan 8.230 nan 0.000 0.508 62 D N -1.118 119.300 120.400 0.031 0.000 2.313 62 D HA -0.097 4.544 4.640 0.001 0.000 0.247 62 D C 0.898 177.245 176.300 0.077 0.000 1.094 62 D CA -0.402 53.632 54.000 0.058 0.000 0.925 62 D CB 1.569 42.393 40.800 0.041 0.000 1.188 62 D HN -0.013 nan 8.370 nan 0.000 0.430 63 Y N 1.224 121.523 120.300 -0.002 0.000 2.081 63 Y HA -0.239 4.312 4.550 0.002 0.000 0.280 63 Y C 2.145 178.045 175.900 -0.001 0.000 1.163 63 Y CA 2.133 60.233 58.100 -0.001 0.000 1.135 63 Y CB -0.133 38.326 38.460 -0.001 0.000 0.970 63 Y HN 0.537 nan 8.280 nan 0.000 0.498 64 E N -0.540 119.508 120.200 -0.254 0.000 2.058 64 E HA -0.191 4.159 4.350 0.001 0.000 0.194 64 E C 2.381 178.844 176.600 -0.227 0.000 0.997 64 E CA 1.117 57.321 56.400 -0.327 0.000 0.801 64 E CB -0.623 29.012 29.700 -0.108 0.000 0.746 64 E HN 0.659 nan 8.360 nan 0.000 0.450 65 G N 0.649 109.376 108.800 -0.122 0.000 2.408 65 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 65 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 65 G C 1.544 176.390 174.900 -0.091 0.000 1.150 65 G CA 0.572 45.620 45.100 -0.087 0.000 0.776 65 G HN 0.108 nan 8.290 nan 0.000 0.542 66 M N -0.019 119.528 119.600 -0.088 0.000 2.080 66 M HA -0.087 4.393 4.480 0.001 0.000 0.260 66 M C 2.700 178.945 176.300 -0.092 0.000 1.068 66 M CA 1.118 56.381 55.300 -0.063 0.000 1.109 66 M CB -0.322 32.269 32.600 -0.016 0.000 1.342 66 M HN 0.129 nan 8.290 nan 0.000 0.405 67 V N -0.123 119.679 119.914 -0.185 0.000 2.307 67 V HA -0.269 3.852 4.120 0.001 0.000 0.245 67 V C 2.307 178.328 176.094 -0.122 0.000 1.045 67 V CA 1.761 63.952 62.300 -0.182 0.000 1.024 67 V CB -0.717 30.898 31.823 -0.347 0.000 0.651 67 V HN 0.425 nan 8.190 nan 0.000 0.449 68 R N -0.247 120.174 120.500 -0.131 0.000 2.094 68 R HA -0.225 4.116 4.340 0.001 0.000 0.239 68 R C 2.359 178.625 176.300 -0.057 0.000 1.137 68 R CA 2.189 58.238 56.100 -0.085 0.000 0.943 68 R CB -0.278 29.974 30.300 -0.080 0.000 0.850 68 R HN 0.625 nan 8.270 nan 0.000 0.433 69 E N -0.439 119.728 120.200 -0.055 0.000 2.107 69 E HA -0.114 4.237 4.350 0.001 0.000 0.191 69 E C 1.967 178.557 176.600 -0.016 0.000 0.982 69 E CA 0.779 57.156 56.400 -0.039 0.000 0.809 69 E CB -0.023 29.648 29.700 -0.049 0.000 0.756 69 E HN 0.362 nan 8.360 nan 0.000 0.459 70 A N 1.640 124.451 122.820 -0.015 0.000 1.908 70 A HA -0.237 4.084 4.320 0.001 0.000 0.218 70 A C 2.069 179.659 177.584 0.009 0.000 1.181 70 A CA 1.484 53.526 52.037 0.008 0.000 0.627 70 A CB -0.435 18.569 19.000 0.006 0.000 0.818 70 A HN 0.085 nan 8.150 nan 0.000 0.445 71 R N -0.784 119.711 120.500 -0.008 0.000 2.096 71 R HA -0.152 4.188 4.340 0.001 0.000 0.235 71 R C 2.321 178.622 176.300 0.002 0.000 1.127 71 R CA 1.575 57.671 56.100 -0.006 0.000 0.968 71 R CB -0.256 30.033 30.300 -0.018 0.000 0.861 71 R HN 0.834 nan 8.270 nan 0.000 0.440 72 E N 0.984 121.184 120.200 0.000 0.000 2.047 72 E HA -0.160 4.190 4.350 0.001 0.000 0.191 72 E C 1.895 178.512 176.600 0.029 0.000 0.987 72 E CA 0.928 57.333 56.400 0.008 0.000 0.799 72 E CB -0.005 29.695 29.700 -0.000 0.000 0.752 72 E HN 0.247 nan 8.360 nan 0.000 0.449 73 L N 0.509 121.758 121.223 0.043 0.000 2.083 73 L HA -0.138 4.202 4.340 0.001 0.000 0.209 73 L C 2.733 179.638 176.870 0.059 0.000 1.083 73 L CA 1.009 55.895 54.840 0.076 0.000 0.752 73 L CB -0.650 41.473 42.059 0.106 0.000 0.899 73 L HN 0.272 nan 8.230 nan 0.000 0.433 74 A N -0.441 122.404 122.820 0.042 0.000 1.978 74 A HA -0.250 4.070 4.320 0.001 0.000 0.220 74 A C 2.179 179.773 177.584 0.018 0.000 1.170 74 A CA 1.438 53.494 52.037 0.031 0.000 0.636 74 A CB -0.467 18.546 19.000 0.022 0.000 0.810 74 A HN 0.480 nan 8.150 nan 0.000 0.448 75 Q N -0.722 119.088 119.800 0.016 0.000 2.364 75 Q HA -0.081 4.259 4.340 0.001 0.000 0.209 75 Q C 1.818 177.826 176.000 0.012 0.000 0.977 75 Q CA 0.963 56.771 55.803 0.009 0.000 0.885 75 Q CB -0.298 28.446 28.738 0.009 0.000 0.941 75 Q HN 0.774 nan 8.270 nan 0.000 0.464 76 I N -0.536 120.049 120.570 0.025 0.000 2.286 76 I HA -0.151 4.020 4.170 0.001 0.000 0.248 76 I C 1.066 177.195 176.117 0.021 0.000 1.115 76 I CA 0.543 61.859 61.300 0.028 0.000 1.392 76 I CB 0.233 38.258 38.000 0.041 0.000 1.065 76 I HN -0.040 nan 8.210 nan 0.000 0.418 77 S N -0.868 114.842 115.700 0.017 0.000 2.580 77 S HA 0.088 4.559 4.470 0.001 0.000 0.281 77 S C 0.393 174.969 174.600 -0.041 0.000 1.129 77 S CA -0.610 57.593 58.200 0.006 0.000 0.862 77 S CB 1.012 64.257 63.200 0.075 0.000 1.090 77 S HN 0.400 nan 8.310 nan 0.000 0.451 78 E N 1.818 121.921 120.200 -0.161 0.000 2.209 78 E HA -0.186 4.164 4.350 0.001 0.000 0.196 78 E C 0.471 176.930 176.600 -0.236 0.000 0.993 78 E CA 1.517 57.766 56.400 -0.252 0.000 0.819 78 E CB -0.466 28.983 29.700 -0.417 0.000 0.745 78 E HN 0.755 nan 8.360 nan 0.000 0.477 79 Y N 1.200 121.500 120.300 0.000 0.000 2.544 79 Y HA 0.128 4.678 4.550 0.001 0.000 0.286 79 Y C 0.892 176.786 175.900 -0.010 0.000 1.141 79 Y CA -0.229 57.866 58.100 -0.008 0.000 1.299 79 Y CB 0.229 38.668 38.460 -0.035 0.000 1.030 79 Y HN -0.142 nan 8.280 nan 0.000 0.543 80 V N 1.752 121.739 119.914 0.121 0.000 2.529 80 V HA 0.050 4.171 4.120 0.001 0.000 0.292 80 V C 0.125 176.274 176.094 0.092 0.000 1.028 80 V CA -0.410 61.940 62.300 0.083 0.000 1.074 80 V CB 0.657 32.519 31.823 0.065 0.000 0.958 80 V HN -0.146 nan 8.190 nan 0.000 0.481 81 V N 6.374 126.345 119.914 0.095 0.000 2.495 81 V HA 0.449 4.570 4.120 0.001 0.000 0.298 81 V C -0.088 176.078 176.094 0.121 0.000 1.031 81 V CA -0.723 61.660 62.300 0.138 0.000 0.871 81 V CB 1.887 33.825 31.823 0.192 0.000 0.988 81 V HN 0.569 nan 8.190 nan 0.000 0.432 82 I N 3.941 124.586 120.570 0.124 0.000 2.325 82 I HA 0.338 4.509 4.170 0.001 0.000 0.291 82 I C 0.455 176.644 176.117 0.121 0.000 1.019 82 I CA -0.520 60.847 61.300 0.111 0.000 1.302 82 I CB 0.791 38.843 38.000 0.087 0.000 1.401 82 I HN 0.582 nan 8.210 nan 0.000 0.485 83 K N 6.324 126.796 120.400 0.120 0.000 2.349 83 K HA 0.405 4.725 4.320 0.001 0.000 0.289 83 K C -0.583 176.076 176.600 0.099 0.000 1.064 83 K CA -0.117 56.242 56.287 0.120 0.000 0.947 83 K CB 0.794 33.370 32.500 0.127 0.000 1.007 83 K HN 0.397 nan 8.250 nan 0.000 0.478 84 I N 6.473 127.099 120.570 0.094 0.000 2.406 84 I HA 0.283 4.454 4.170 0.001 0.000 0.290 84 I C -2.163 173.991 176.117 0.062 0.000 0.999 84 I CA -2.934 58.410 61.300 0.073 0.000 1.124 84 I CB 1.438 39.481 38.000 0.073 0.000 1.289 84 I HN 0.422 nan 8.210 nan 0.000 0.441 85 P HA 0.082 nan 4.420 nan 0.000 0.271 85 P C -0.309 177.005 177.300 0.022 0.000 1.218 85 P CA -0.599 62.518 63.100 0.028 0.000 0.780 85 P CB 0.794 32.510 31.700 0.027 0.000 0.901 86 M N 3.874 123.477 119.600 0.004 0.000 2.685 86 M HA 0.165 4.646 4.480 0.001 0.000 0.316 86 M C -0.575 175.735 176.300 0.017 0.000 1.523 86 M CA 0.590 55.895 55.300 0.008 0.000 1.472 86 M CB -1.522 31.075 32.600 -0.005 0.000 1.525 86 M HN 0.419 nan 8.290 nan 0.000 0.471 87 T N 2.353 116.919 114.554 0.020 0.000 2.864 87 T HA 0.640 4.990 4.350 0.001 0.000 0.299 87 T C -2.418 172.290 174.700 0.013 0.000 1.166 87 T CA -1.560 60.550 62.100 0.018 0.000 1.007 87 T CB 1.353 70.235 68.868 0.023 0.000 1.219 87 T HN 0.212 nan 8.240 nan 0.000 0.506 88 P HA -0.101 nan 4.420 nan 0.000 0.216 88 P C 0.873 178.167 177.300 -0.010 0.000 1.157 88 P CA 1.267 64.361 63.100 -0.010 0.000 0.880 88 P CB -0.038 31.653 31.700 -0.015 0.000 0.791 89 D N -1.218 119.192 120.400 0.016 0.000 2.117 89 D HA -0.082 4.558 4.640 0.001 0.000 0.197 89 D C 2.244 178.610 176.300 0.109 0.000 0.987 89 D CA 1.616 55.651 54.000 0.059 0.000 0.829 89 D CB -1.127 39.728 40.800 0.092 0.000 0.961 89 D HN 0.125 nan 8.370 nan 0.000 0.460 90 G N 0.631 109.477 108.800 0.076 0.000 2.432 90 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 90 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 90 G C 1.535 176.475 174.900 0.067 0.000 1.135 90 G CA 0.197 45.344 45.100 0.078 0.000 0.767 90 G HN 0.184 nan 8.290 nan 0.000 0.550 91 I N 0.664 121.254 120.570 0.034 0.000 2.286 91 I HA -0.036 4.135 4.170 0.001 0.000 0.245 91 I C 2.524 178.645 176.117 0.007 0.000 1.104 91 I CA 1.037 62.344 61.300 0.011 0.000 1.397 91 I CB -0.802 37.190 38.000 -0.014 0.000 1.072 91 I HN 0.196 nan 8.210 nan 0.000 0.417 92 K N 1.005 121.394 120.400 -0.019 0.000 2.032 92 K HA -0.191 4.130 4.320 0.001 0.000 0.209 92 K C 2.192 178.853 176.600 0.102 0.000 1.048 92 K CA 1.787 58.014 56.287 -0.099 0.000 0.927 92 K CB -0.051 32.236 32.500 -0.355 0.000 0.712 92 K HN 0.258 nan 8.250 nan 0.000 0.441 93 A N 0.484 123.478 122.820 0.290 0.000 1.940 93 A HA -0.144 4.177 4.320 0.001 0.000 0.219 93 A C 2.227 179.910 177.584 0.165 0.000 1.176 93 A CA 1.743 53.979 52.037 0.331 0.000 0.631 93 A CB -0.635 18.493 19.000 0.214 0.000 0.814 93 A HN 0.182 nan 8.150 nan 0.000 0.446 94 V N 0.079 120.055 119.914 0.103 0.000 2.358 94 V HA -0.253 3.868 4.120 0.001 0.000 0.246 94 V C 2.514 178.636 176.094 0.047 0.000 1.047 94 V CA 2.269 64.606 62.300 0.061 0.000 1.035 94 V CB -0.611 31.234 31.823 0.037 0.000 0.658 94 V HN 0.616 nan 8.190 nan 0.000 0.452 95 K N -0.165 120.260 120.400 0.042 0.000 2.032 95 K HA -0.208 4.113 4.320 0.001 0.000 0.209 95 K C 2.226 178.856 176.600 0.049 0.000 1.048 95 K CA 2.125 58.426 56.287 0.025 0.000 0.927 95 K CB -0.323 32.176 32.500 -0.001 0.000 0.712 95 K HN 0.508 nan 8.250 nan 0.000 0.441 96 T N 1.919 116.534 114.554 0.101 0.000 2.708 96 T HA -0.109 4.241 4.350 0.001 0.000 0.266 96 T C 1.862 176.603 174.700 0.068 0.000 1.037 96 T CA 1.263 63.432 62.100 0.114 0.000 1.146 96 T CB -0.121 68.881 68.868 0.223 0.000 0.865 96 T HN 0.158 nan 8.240 nan 0.000 0.435 97 L N 0.896 122.158 121.223 0.064 0.000 2.093 97 L HA -0.064 4.277 4.340 0.001 0.000 0.208 97 L C 2.857 179.744 176.870 0.029 0.000 1.085 97 L CA 0.868 55.731 54.840 0.039 0.000 0.755 97 L CB -0.604 41.480 42.059 0.041 0.000 0.904 97 L HN 0.246 nan 8.230 nan 0.000 0.435 98 S N 0.459 116.175 115.700 0.026 0.000 2.368 98 S HA -0.189 4.281 4.470 0.001 0.000 0.225 98 S C 2.225 176.831 174.600 0.009 0.000 1.030 98 S CA 1.232 59.439 58.200 0.012 0.000 0.999 98 S CB -0.398 62.803 63.200 0.002 0.000 0.844 98 S HN 0.494 nan 8.310 nan 0.000 0.459 99 A N 1.467 124.296 122.820 0.014 0.000 2.019 99 A HA -0.121 4.200 4.320 0.001 0.000 0.219 99 A C 1.790 179.380 177.584 0.010 0.000 1.164 99 A CA 1.212 53.256 52.037 0.012 0.000 0.644 99 A CB -0.383 18.627 19.000 0.017 0.000 0.805 99 A HN 0.590 nan 8.150 nan 0.000 0.449 100 E N -1.478 118.730 120.200 0.013 0.000 2.465 100 E HA 0.306 4.657 4.350 0.001 0.000 0.191 100 E C 0.969 177.572 176.600 0.005 0.000 1.053 100 E CA 0.184 56.589 56.400 0.008 0.000 0.869 100 E CB -0.032 29.674 29.700 0.009 0.000 0.977 100 E HN 0.695 nan 8.360 nan 0.000 0.483 101 G N 1.834 110.637 108.800 0.005 0.000 2.143 101 G HA2 -0.294 3.666 3.960 0.001 0.000 0.248 101 G HA3 -0.294 3.666 3.960 0.001 0.000 0.248 101 G C 0.168 175.072 174.900 0.007 0.000 0.991 101 G CA -0.096 45.005 45.100 0.002 0.000 0.689 101 G HN 0.270 nan 8.290 nan 0.000 0.522 102 I N 0.904 121.482 120.570 0.014 0.000 2.315 102 I HA 0.277 4.448 4.170 0.001 0.000 0.291 102 I C 0.703 176.843 176.117 0.037 0.000 1.006 102 I CA -0.620 60.695 61.300 0.024 0.000 1.265 102 I CB 1.068 39.082 38.000 0.024 0.000 1.387 102 I HN -0.002 nan 8.210 nan 0.000 0.475 103 K N 4.481 124.914 120.400 0.055 0.000 2.237 103 K HA 0.405 4.726 4.320 0.001 0.000 0.270 103 K C -0.081 176.586 176.600 0.111 0.000 1.015 103 K CA -0.332 56.002 56.287 0.078 0.000 0.949 103 K CB 0.906 33.482 32.500 0.126 0.000 0.976 103 K HN 0.650 nan 8.250 nan 0.000 0.472 104 T N -0.992 113.634 114.554 0.120 0.000 2.906 104 T HA 0.361 4.712 4.350 0.001 0.000 0.295 104 T C -0.950 173.889 174.700 0.231 0.000 1.061 104 T CA -1.091 61.096 62.100 0.145 0.000 1.000 104 T CB 1.467 70.391 68.868 0.093 0.000 1.103 104 T HN 0.460 nan 8.240 nan 0.000 0.486 105 N N 1.437 120.274 118.700 0.229 0.000 2.531 105 N HA 0.373 5.114 4.740 0.001 0.000 0.268 105 N C -1.225 174.388 175.510 0.173 0.000 1.023 105 N CA -0.627 52.583 53.050 0.267 0.000 0.896 105 N CB 1.321 39.958 38.487 0.250 0.000 1.233 105 N HN 0.602 nan 8.380 nan 0.000 0.512 106 V N 2.560 122.564 119.914 0.151 0.000 2.470 106 V HA 0.324 4.444 4.120 0.001 0.000 0.276 106 V C 0.947 177.095 176.094 0.090 0.000 1.040 106 V CA -0.062 62.297 62.300 0.098 0.000 1.008 106 V CB 0.676 32.541 31.823 0.069 0.000 0.990 106 V HN 0.690 nan 8.190 nan 0.000 0.477 107 T N 4.412 119.006 114.554 0.066 0.000 2.927 107 T HA 0.615 4.966 4.350 0.001 0.000 0.286 107 T C 0.133 174.747 174.700 -0.143 0.000 1.040 107 T CA -0.565 61.574 62.100 0.065 0.000 1.010 107 T CB 0.629 69.589 68.868 0.153 0.000 1.177 107 T HN 0.623 nan 8.240 nan 0.000 0.546 108 L N 0.862 121.766 121.223 -0.532 0.000 3.597 108 L HA -0.111 4.229 4.340 0.001 0.000 0.440 108 L C -0.591 175.918 176.870 -0.602 0.000 1.277 108 L CA -0.191 54.160 54.840 -0.816 0.000 0.852 108 L CB -1.745 40.161 42.059 -0.255 0.000 1.708 108 L HN 0.276 nan 8.230 nan 0.000 0.885 109 V N 0.465 119.950 119.914 -0.716 0.000 2.370 109 V HA 0.296 4.416 4.120 0.001 0.000 0.279 109 V C 0.543 176.235 176.094 -0.671 0.000 1.029 109 V CA 0.075 62.129 62.300 -0.410 0.000 0.870 109 V CB 1.391 33.107 31.823 -0.178 0.000 0.984 109 V HN 0.275 nan 8.190 nan 0.000 0.451 110 F N 1.986 121.906 119.950 -0.050 0.000 2.746 110 F HA 0.290 4.818 4.527 0.001 0.000 0.320 110 F C 1.027 176.825 175.800 -0.004 0.000 1.097 110 F CA -0.062 57.926 58.000 -0.020 0.000 1.195 110 F CB 0.806 39.782 39.000 -0.040 0.000 1.056 110 F HN 0.546 nan 8.300 nan 0.000 0.562 111 S N -1.399 114.371 115.700 0.116 0.000 2.588 111 S HA 0.501 4.972 4.470 0.001 0.000 0.275 111 S C -2.547 172.082 174.600 0.048 0.000 1.130 111 S CA -1.361 56.889 58.200 0.083 0.000 0.855 111 S CB 2.136 65.387 63.200 0.085 0.000 1.116 111 S HN -0.241 nan 8.310 nan 0.000 0.472 112 P HA 0.077 nan 4.420 nan 0.000 0.218 112 P C 1.518 178.864 177.300 0.076 0.000 1.149 112 P CA 1.618 64.752 63.100 0.057 0.000 0.817 112 P CB -0.152 31.589 31.700 0.068 0.000 0.785 113 A N -0.071 122.788 122.820 0.065 0.000 1.877 113 A HA -0.263 4.058 4.320 0.001 0.000 0.216 113 A C 2.299 179.909 177.584 0.043 0.000 1.186 113 A CA 1.616 53.687 52.037 0.056 0.000 0.620 113 A CB -1.404 17.623 19.000 0.046 0.000 0.822 113 A HN 0.152 nan 8.150 nan 0.000 0.443 114 Q N -0.748 119.076 119.800 0.040 0.000 2.096 114 Q HA -0.164 4.176 4.340 0.001 0.000 0.204 114 Q C 2.400 178.416 176.000 0.027 0.000 0.982 114 Q CA 1.548 57.368 55.803 0.027 0.000 0.850 114 Q CB -0.401 28.355 28.738 0.030 0.000 0.901 114 Q HN 0.699 nan 8.270 nan 0.000 0.422 115 A N 0.527 123.373 122.820 0.045 0.000 1.972 115 A HA -0.167 4.153 4.320 0.001 0.000 0.219 115 A C 1.976 179.650 177.584 0.149 0.000 1.169 115 A CA 1.088 53.179 52.037 0.091 0.000 0.635 115 A CB -0.538 18.487 19.000 0.040 0.000 0.810 115 A HN 0.317 nan 8.150 nan 0.000 0.446 116 I N -0.223 120.406 120.570 0.098 0.000 2.202 116 I HA -0.246 3.924 4.170 0.001 0.000 0.242 116 I C 2.315 178.329 176.117 -0.171 0.000 1.091 116 I CA 1.053 62.339 61.300 -0.024 0.000 1.368 116 I CB -0.331 37.699 38.000 0.049 0.000 1.058 116 I HN 0.291 nan 8.210 nan 0.000 0.410 117 L N 0.517 121.692 121.223 -0.080 0.000 2.042 117 L HA -0.217 4.124 4.340 0.001 0.000 0.210 117 L C 2.893 179.696 176.870 -0.111 0.000 1.076 117 L CA 1.385 56.171 54.840 -0.091 0.000 0.749 117 L CB -0.970 41.063 42.059 -0.044 0.000 0.893 117 L HN 0.254 nan 8.230 nan 0.000 0.432 118 A N 0.315 123.092 122.820 -0.072 0.000 1.908 118 A HA -0.193 4.128 4.320 0.001 0.000 0.218 118 A C 2.564 180.069 177.584 -0.132 0.000 1.181 118 A CA 1.960 53.965 52.037 -0.053 0.000 0.627 118 A CB -0.710 18.303 19.000 0.021 0.000 0.818 118 A HN 0.415 nan 8.150 nan 0.000 0.445 119 A N -0.449 122.205 122.820 -0.277 0.000 1.898 119 A HA -0.133 4.188 4.320 0.001 0.000 0.216 119 A C 2.124 179.403 177.584 -0.509 0.000 1.181 119 A CA 1.677 53.382 52.037 -0.553 0.000 0.620 119 A CB -0.403 17.783 19.000 -1.356 0.000 0.819 119 A HN 0.491 nan 8.150 nan 0.000 0.442 120 K N -0.361 119.742 120.400 -0.495 0.000 2.148 120 K HA -0.037 4.284 4.320 0.001 0.000 0.204 120 K C 2.077 178.586 176.600 -0.151 0.000 1.050 120 K CA 1.015 57.134 56.287 -0.281 0.000 0.942 120 K CB -0.265 32.110 32.500 -0.208 0.000 0.724 120 K HN 0.447 nan 8.250 nan 0.000 0.446 121 A N 0.444 123.185 122.820 -0.132 0.000 2.119 121 A HA 0.068 4.388 4.320 0.001 0.000 0.217 121 A C 1.359 178.907 177.584 -0.061 0.000 1.153 121 A CA 1.239 53.231 52.037 -0.075 0.000 0.692 121 A CB -0.241 18.727 19.000 -0.053 0.000 0.799 121 A HN 0.431 nan 8.150 nan 0.000 0.458 122 G N -2.165 106.583 108.800 -0.087 0.000 2.131 122 G HA2 0.191 4.152 3.960 0.001 0.000 0.201 122 G HA3 0.191 4.152 3.960 0.001 0.000 0.201 122 G C 0.308 175.176 174.900 -0.055 0.000 1.000 122 G CA 0.125 45.186 45.100 -0.066 0.000 0.680 122 G HN 1.512 nan 8.290 nan 0.000 0.514 123 A N -0.142 122.646 122.820 -0.053 0.000 2.531 123 A HA 0.608 4.929 4.320 0.001 0.000 0.236 123 A C 1.638 179.185 177.584 -0.062 0.000 1.062 123 A CA 1.533 53.558 52.037 -0.019 0.000 0.760 123 A CB 0.254 19.266 19.000 0.020 0.000 0.995 123 A HN 0.810 nan 8.150 nan 0.000 0.501 124 T N 0.979 115.479 114.554 -0.090 0.000 2.812 124 T HA 0.066 4.417 4.350 0.001 0.000 0.264 124 T C -0.113 174.258 174.700 -0.548 0.000 1.042 124 T CA 1.658 63.562 62.100 -0.326 0.000 1.140 124 T CB -0.310 68.348 68.868 -0.350 0.000 0.870 124 T HN 0.594 nan 8.240 nan 0.000 0.445 125 Y N -1.065 119.299 120.300 0.107 0.000 2.576 125 Y HA 0.682 5.233 4.550 0.001 0.000 0.346 125 Y C -0.470 175.496 175.900 0.111 0.000 1.018 125 Y CA -1.427 56.746 58.100 0.123 0.000 1.050 125 Y CB 1.605 40.149 38.460 0.139 0.000 1.280 125 Y HN -0.203 nan 8.280 nan 0.000 0.474 126 V N 0.986 121.070 119.914 0.284 0.000 2.735 126 V HA 0.667 4.787 4.120 0.001 0.000 0.310 126 V C -1.049 175.117 176.094 0.121 0.000 1.061 126 V CA -0.460 61.944 62.300 0.172 0.000 0.913 126 V CB 2.117 34.031 31.823 0.152 0.000 1.005 126 V HN 0.791 nan 8.190 nan 0.000 0.428 127 S N 7.303 123.063 115.700 0.099 0.000 2.252 127 S HA 0.448 4.918 4.470 0.001 0.000 0.187 127 S C -2.826 171.846 174.600 0.119 0.000 1.587 127 S CA -0.937 57.321 58.200 0.097 0.000 1.215 127 S CB 1.136 64.439 63.200 0.172 0.000 1.085 127 S HN 0.678 nan 8.310 nan 0.000 0.466 128 P HA 0.188 nan 4.420 nan 0.000 0.267 128 P C -0.794 176.535 177.300 0.047 0.000 1.205 128 P CA -0.262 62.818 63.100 -0.033 0.000 0.765 128 P CB 0.128 31.777 31.700 -0.086 0.000 0.828 129 F N 3.075 122.778 119.950 -0.412 0.000 2.351 129 F HA 0.084 4.613 4.527 0.002 0.000 0.362 129 F C 1.459 177.173 175.800 -0.143 0.000 1.131 129 F CA -0.459 57.362 58.000 -0.297 0.000 1.187 129 F CB -0.151 38.611 39.000 -0.396 0.000 1.434 129 F HN 0.067 nan 8.300 nan 0.000 0.553 130 V N 2.744 122.611 119.914 -0.078 0.000 2.244 130 V HA -0.183 3.937 4.120 0.001 0.000 0.244 130 V C 2.424 178.484 176.094 -0.057 0.000 1.042 130 V CA 2.262 64.481 62.300 -0.135 0.000 1.006 130 V CB -1.065 30.522 31.823 -0.394 0.000 0.641 130 V HN 0.829 nan 8.190 nan 0.000 0.446 131 G N -0.158 108.584 108.800 -0.097 0.000 2.440 131 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 131 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 131 G C 1.746 176.748 174.900 0.169 0.000 1.154 131 G CA 0.740 45.911 45.100 0.117 0.000 0.767 131 G HN 0.419 nan 8.290 nan 0.000 0.552 132 R N -0.782 119.847 120.500 0.215 0.000 2.092 132 R HA 0.087 4.428 4.340 0.001 0.000 0.231 132 R C 2.622 179.063 176.300 0.236 0.000 1.119 132 R CA 0.975 57.240 56.100 0.275 0.000 0.970 132 R CB -0.277 30.316 30.300 0.488 0.000 0.864 132 R HN 0.299 nan 8.270 nan 0.000 0.440 133 M N 0.558 120.317 119.600 0.265 0.000 2.200 133 M HA -0.108 4.373 4.480 0.001 0.000 0.265 133 M C 1.276 177.658 176.300 0.138 0.000 1.066 133 M CA 1.389 56.809 55.300 0.199 0.000 1.127 133 M CB -0.626 32.103 32.600 0.216 0.000 1.379 133 M HN -0.023 nan 8.290 nan 0.000 0.420 134 D N 0.995 121.483 120.400 0.147 0.000 2.133 134 D HA -0.170 4.471 4.640 0.001 0.000 0.195 134 D C 1.428 177.798 176.300 0.118 0.000 0.997 134 D CA 1.311 55.398 54.000 0.146 0.000 0.840 134 D CB -0.252 40.678 40.800 0.217 0.000 0.947 134 D HN 0.264 nan 8.370 nan 0.000 0.452 135 D N -0.406 120.065 120.400 0.119 0.000 2.264 135 D HA -0.047 4.594 4.640 0.001 0.000 0.208 135 D C 1.793 178.131 176.300 0.064 0.000 0.966 135 D CA 0.219 54.273 54.000 0.089 0.000 0.864 135 D CB -0.085 40.770 40.800 0.091 0.000 0.933 135 D HN 0.271 nan 8.370 nan 0.000 0.499 136 L N -0.172 121.088 121.223 0.062 0.000 2.610 136 L HA 0.030 4.371 4.340 0.001 0.000 0.232 136 L C 0.575 177.468 176.870 0.039 0.000 1.149 136 L CA 0.104 54.967 54.840 0.038 0.000 0.872 136 L CB -0.178 41.897 42.059 0.026 0.000 0.992 136 L HN -0.147 nan 8.230 nan 0.000 0.447 137 S N -0.205 115.525 115.700 0.051 0.000 3.476 137 S HA -0.243 4.228 4.470 0.001 0.000 0.309 137 S C 0.743 175.370 174.600 0.044 0.000 1.222 137 S CA 1.067 59.295 58.200 0.046 0.000 0.922 137 S CB -1.581 61.639 63.200 0.033 0.000 1.023 137 S HN 0.676 nan 8.310 nan 0.000 0.591 138 N N 1.212 119.944 118.700 0.052 0.000 2.230 138 N HA 0.111 4.852 4.740 0.001 0.000 0.202 138 N C -0.736 174.810 175.510 0.061 0.000 1.119 138 N CA -0.006 53.074 53.050 0.051 0.000 0.851 138 N CB 0.425 38.941 38.487 0.047 0.000 0.990 138 N HN 0.358 nan 8.380 nan 0.000 0.497 139 D N -0.033 120.409 120.400 0.070 0.000 4.248 139 D HA -0.099 4.542 4.640 0.001 0.000 0.248 139 D C 0.923 177.266 176.300 0.073 0.000 1.056 139 D CA 0.478 54.522 54.000 0.072 0.000 1.191 139 D CB -0.962 39.871 40.800 0.055 0.000 0.870 139 D HN 0.440 nan 8.370 nan 0.000 0.410 140 G N 2.107 110.958 108.800 0.085 0.000 2.421 140 G HA2 -0.224 3.737 3.960 0.001 0.000 0.217 140 G HA3 -0.224 3.737 3.960 0.001 0.000 0.217 140 G C 1.564 176.474 174.900 0.017 0.000 1.143 140 G CA 0.717 45.852 45.100 0.059 0.000 0.784 140 G HN 0.439 nan 8.290 nan 0.000 0.541 141 M N 0.190 119.809 119.600 0.033 0.000 2.175 141 M HA 0.083 4.564 4.480 0.001 0.000 0.264 141 M C 2.397 178.705 176.300 0.013 0.000 1.063 141 M CA 0.918 56.228 55.300 0.017 0.000 1.119 141 M CB -0.698 31.939 32.600 0.062 0.000 1.377 141 M HN 0.340 nan 8.290 nan 0.000 0.415 142 R N 0.579 121.095 120.500 0.028 0.000 2.081 142 R HA -0.202 4.139 4.340 0.001 0.000 0.235 142 R C 2.179 178.489 176.300 0.017 0.000 1.131 142 R CA 2.081 58.195 56.100 0.023 0.000 0.960 142 R CB -0.260 30.059 30.300 0.031 0.000 0.856 142 R HN 0.409 nan 8.270 nan 0.000 0.436 143 M N -0.194 119.420 119.600 0.022 0.000 2.175 143 M HA -0.038 4.443 4.480 0.001 0.000 0.264 143 M C 1.944 178.238 176.300 -0.010 0.000 1.063 143 M CA 1.529 56.840 55.300 0.019 0.000 1.119 143 M CB -0.607 32.018 32.600 0.042 0.000 1.377 143 M HN 0.194 nan 8.290 nan 0.000 0.415 144 L N 1.184 122.390 121.223 -0.028 0.000 2.042 144 L HA 0.080 4.421 4.340 0.001 0.000 0.210 144 L C 2.429 179.267 176.870 -0.053 0.000 1.076 144 L CA 2.390 57.194 54.840 -0.061 0.000 0.749 144 L CB -1.339 40.674 42.059 -0.076 0.000 0.893 144 L HN 0.480 nan 8.230 nan 0.000 0.432 145 G N -1.375 107.408 108.800 -0.028 0.000 2.432 145 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 145 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 145 G C 1.447 176.341 174.900 -0.009 0.000 1.135 145 G CA 0.835 45.925 45.100 -0.018 0.000 0.767 145 G HN 0.546 nan 8.290 nan 0.000 0.550 146 E N -0.218 119.981 120.200 -0.001 0.000 2.107 146 E HA 0.006 4.357 4.350 0.001 0.000 0.191 146 E C 2.428 179.040 176.600 0.019 0.000 0.982 146 E CA 0.360 56.771 56.400 0.018 0.000 0.809 146 E CB -0.057 29.661 29.700 0.030 0.000 0.756 146 E HN 0.493 nan 8.360 nan 0.000 0.459 147 I N 0.367 120.916 120.570 -0.034 0.000 2.286 147 I HA -0.218 3.953 4.170 0.001 0.000 0.245 147 I C 2.258 178.284 176.117 -0.152 0.000 1.104 147 I CA 0.571 61.803 61.300 -0.113 0.000 1.397 147 I CB -0.073 37.790 38.000 -0.228 0.000 1.072 147 I HN -0.030 nan 8.210 nan 0.000 0.417 148 V N 0.854 120.702 119.914 -0.109 0.000 2.332 148 V HA -0.308 3.812 4.120 0.001 0.000 0.248 148 V C 2.545 178.668 176.094 0.049 0.000 1.055 148 V CA 2.266 64.544 62.300 -0.037 0.000 1.038 148 V CB -0.611 31.196 31.823 -0.028 0.000 0.651 148 V HN 0.447 nan 8.190 nan 0.000 0.450 149 E N 0.436 120.658 120.200 0.036 0.000 2.077 149 E HA -0.197 4.154 4.350 0.001 0.000 0.193 149 E C 1.935 178.577 176.600 0.071 0.000 0.989 149 E CA 1.684 58.108 56.400 0.040 0.000 0.800 149 E CB -0.353 29.360 29.700 0.023 0.000 0.746 149 E HN 0.613 nan 8.360 nan 0.000 0.452 150 I N -0.361 120.302 120.570 0.154 0.000 2.202 150 I HA -0.251 3.919 4.170 0.001 0.000 0.242 150 I C 1.781 178.144 176.117 0.411 0.000 1.091 150 I CA 0.972 62.440 61.300 0.281 0.000 1.368 150 I CB -0.318 37.926 38.000 0.407 0.000 1.058 150 I HN 0.172 nan 8.210 nan 0.000 0.410 151 Y N 1.222 121.652 120.300 0.218 0.000 2.293 151 Y HA -0.159 4.391 4.550 0.001 0.000 0.291 151 Y C 2.451 178.397 175.900 0.076 0.000 1.137 151 Y CA 0.716 58.971 58.100 0.258 0.000 1.202 151 Y CB -0.909 37.703 38.460 0.253 0.000 0.990 151 Y HN 0.248 nan 8.280 nan 0.000 0.537 152 N N 0.180 118.990 118.700 0.183 0.000 2.188 152 N HA -0.150 4.591 4.740 0.001 0.000 0.184 152 N C 1.381 176.840 175.510 -0.084 0.000 1.018 152 N CA 1.021 54.102 53.050 0.051 0.000 0.858 152 N CB -0.432 38.075 38.487 0.033 0.000 0.989 152 N HN 0.346 nan 8.380 nan 0.000 0.426 153 N N 0.013 118.592 118.700 -0.202 0.000 2.223 153 N HA -0.114 4.627 4.740 0.001 0.000 0.185 153 N C 0.783 175.901 175.510 -0.653 0.000 1.016 153 N CA 0.988 53.739 53.050 -0.498 0.000 0.863 153 N CB -0.178 37.854 38.487 -0.758 0.000 0.983 153 N HN 0.403 nan 8.380 nan 0.000 0.429 154 Y N -1.012 119.124 120.300 -0.273 0.000 2.445 154 Y HA 0.352 4.902 4.550 0.001 0.000 0.247 154 Y C 1.457 177.056 175.900 -0.502 0.000 1.129 154 Y CA -0.275 57.513 58.100 -0.520 0.000 1.251 154 Y CB -0.006 37.806 38.460 -1.080 0.000 1.176 154 Y HN -0.017 nan 8.280 nan 0.000 0.522 155 G N 1.005 109.686 108.800 -0.199 0.000 2.356 155 G HA2 -0.334 3.626 3.960 0.001 0.000 0.296 155 G HA3 -0.334 3.626 3.960 0.001 0.000 0.296 155 G C -0.180 174.663 174.900 -0.096 0.000 1.022 155 G CA -0.192 44.846 45.100 -0.104 0.000 0.961 155 G HN 0.125 nan 8.290 nan 0.000 0.510 156 F N 0.221 120.119 119.950 -0.087 0.000 2.629 156 F HA 0.145 4.673 4.527 0.001 0.000 0.369 156 F C 1.853 177.561 175.800 -0.154 0.000 1.125 156 F CA 0.446 58.316 58.000 -0.217 0.000 1.330 156 F CB 0.506 39.160 39.000 -0.575 0.000 1.071 156 F HN 0.335 nan 8.300 nan 0.000 0.595 157 E N 0.407 120.647 120.200 0.068 0.000 2.274 157 E HA -0.073 4.278 4.350 0.001 0.000 0.194 157 E C 0.466 177.063 176.600 -0.006 0.000 0.996 157 E CA 0.685 57.093 56.400 0.013 0.000 0.840 157 E CB -0.191 29.504 29.700 -0.009 0.000 0.772 157 E HN 0.562 nan 8.360 nan 0.000 0.491 158 T N 2.317 116.854 114.554 -0.027 0.000 2.905 158 T HA -0.011 4.339 4.350 0.001 0.000 0.299 158 T C 0.101 174.902 174.700 0.169 0.000 1.024 158 T CA 0.628 62.728 62.100 0.001 0.000 1.151 158 T CB 0.571 69.416 68.868 -0.039 0.000 0.987 158 T HN 0.056 nan 8.240 nan 0.000 0.535 159 E N 1.883 122.161 120.200 0.130 0.000 2.204 159 E HA 0.383 4.734 4.350 0.001 0.000 0.276 159 E C -0.253 176.527 176.600 0.301 0.000 0.974 159 E CA -0.626 55.916 56.400 0.237 0.000 0.815 159 E CB 1.422 31.259 29.700 0.228 0.000 1.119 159 E HN 0.526 nan 8.360 nan 0.000 0.393 160 I N 4.197 124.888 120.570 0.201 0.000 2.312 160 I HA 0.208 4.379 4.170 0.001 0.000 0.291 160 I C -0.144 175.983 176.117 0.017 0.000 1.031 160 I CA -0.309 61.032 61.300 0.068 0.000 1.293 160 I CB 0.558 38.518 38.000 -0.067 0.000 1.403 160 I HN 0.322 nan 8.210 nan 0.000 0.484 161 I N 6.622 127.189 120.570 -0.005 0.000 2.287 161 I HA 0.288 4.459 4.170 0.001 0.000 0.290 161 I C 0.785 176.828 176.117 -0.124 0.000 1.069 161 I CA -0.493 60.733 61.300 -0.124 0.000 1.237 161 I CB 0.998 38.917 38.000 -0.134 0.000 1.418 161 I HN 0.613 nan 8.210 nan 0.000 0.481 162 A N 5.733 128.463 122.820 -0.151 0.000 2.537 162 A HA 0.505 4.825 4.320 0.001 0.000 0.260 162 A C 0.470 177.931 177.584 -0.205 0.000 1.082 162 A CA 0.192 52.127 52.037 -0.169 0.000 0.765 162 A CB -0.166 18.733 19.000 -0.168 0.000 1.019 162 A HN 0.841 nan 8.150 nan 0.000 0.507 163 A N 2.284 124.956 122.820 -0.247 0.000 2.387 163 A HA 0.792 5.112 4.320 0.001 0.000 0.298 163 A C 0.851 178.152 177.584 -0.472 0.000 1.165 163 A CA 0.129 51.943 52.037 -0.371 0.000 0.814 163 A CB 0.652 19.369 19.000 -0.472 0.000 1.357 163 A HN 2.251 nan 8.150 nan 0.000 0.443 164 S N -0.711 114.640 115.700 -0.582 0.000 3.631 164 S HA -0.117 4.354 4.470 0.001 0.000 0.366 164 S C 0.003 174.457 174.600 -0.244 0.000 0.993 164 S CA 0.405 58.373 58.200 -0.387 0.000 1.167 164 S CB -1.684 61.329 63.200 -0.312 0.000 0.909 164 S HN 0.594 nan 8.310 nan 0.000 0.478 165 I N 2.564 123.013 120.570 -0.202 0.000 2.395 165 I HA 0.321 4.492 4.170 0.001 0.000 0.289 165 I C 1.517 177.640 176.117 0.010 0.000 1.023 165 I CA -0.086 61.155 61.300 -0.098 0.000 1.350 165 I CB 1.190 39.127 38.000 -0.105 0.000 1.409 165 I HN 0.405 nan 8.210 nan 0.000 0.507 166 R N 5.049 125.592 120.500 0.072 0.000 2.369 166 R HA 0.214 4.555 4.340 0.001 0.000 0.210 166 R C 0.204 176.456 176.300 -0.080 0.000 0.881 166 R CA 0.216 56.286 56.100 -0.050 0.000 1.031 166 R CB 0.601 30.890 30.300 -0.017 0.000 1.184 166 R HN 0.796 nan 8.270 nan 0.000 0.581 167 H N -2.650 116.406 119.070 -0.023 0.000 3.003 167 H HA 0.246 4.803 4.556 0.001 0.000 0.327 167 H C -2.717 172.573 175.328 -0.064 0.000 1.353 167 H CA -1.752 54.244 56.048 -0.086 0.000 1.142 167 H CB 1.902 31.564 29.762 -0.167 0.000 1.864 167 H HN -0.389 nan 8.280 nan 0.000 0.529 168 P HA -0.133 nan 4.420 nan 0.000 0.218 168 P C 1.743 179.100 177.300 0.096 0.000 1.148 168 P CA 1.354 64.493 63.100 0.066 0.000 0.822 168 P CB 0.155 31.872 31.700 0.029 0.000 0.784 169 M N -2.097 117.609 119.600 0.176 0.000 2.296 169 M HA -0.149 4.332 4.480 0.001 0.000 0.265 169 M C 1.984 178.393 176.300 0.182 0.000 1.064 169 M CA 1.624 57.008 55.300 0.140 0.000 1.109 169 M CB -1.845 30.801 32.600 0.077 0.000 1.396 169 M HN 0.214 nan 8.290 nan 0.000 0.430 170 H N -0.776 118.362 119.070 0.114 0.000 2.352 170 H HA -0.102 4.454 4.556 0.001 0.000 0.299 170 H C 2.117 177.410 175.328 -0.058 0.000 1.097 170 H CA 1.263 57.274 56.048 -0.061 0.000 1.311 170 H CB 0.365 29.960 29.762 -0.279 0.000 1.377 170 H HN 0.123 nan 8.280 nan 0.000 0.504 171 V N 0.063 120.028 119.914 0.085 0.000 2.358 171 V HA -0.195 3.926 4.120 0.001 0.000 0.246 171 V C 2.368 178.458 176.094 -0.005 0.000 1.047 171 V CA 1.214 63.518 62.300 0.008 0.000 1.035 171 V CB -0.274 31.539 31.823 -0.016 0.000 0.658 171 V HN 0.244 nan 8.190 nan 0.000 0.452 172 V N -0.184 119.737 119.914 0.011 0.000 2.379 172 V HA -0.224 3.897 4.120 0.001 0.000 0.245 172 V C 2.408 178.501 176.094 -0.003 0.000 1.044 172 V CA 1.936 64.233 62.300 -0.006 0.000 1.036 172 V CB -0.543 31.280 31.823 0.000 0.000 0.664 172 V HN 0.549 nan 8.190 nan 0.000 0.453 173 E N 0.083 120.298 120.200 0.025 0.000 2.106 173 E HA -0.150 4.201 4.350 0.001 0.000 0.192 173 E C 2.307 178.905 176.600 -0.003 0.000 0.984 173 E CA 1.233 57.646 56.400 0.022 0.000 0.806 173 E CB -0.311 29.425 29.700 0.060 0.000 0.750 173 E HN 0.587 nan 8.360 nan 0.000 0.458 174 A N 1.119 123.932 122.820 -0.011 0.000 1.902 174 A HA -0.126 4.195 4.320 0.001 0.000 0.217 174 A C 2.353 179.905 177.584 -0.053 0.000 1.181 174 A CA 1.674 53.685 52.037 -0.043 0.000 0.623 174 A CB -0.675 18.287 19.000 -0.064 0.000 0.818 174 A HN 0.317 nan 8.150 nan 0.000 0.443 175 A N -0.397 122.391 122.820 -0.054 0.000 1.933 175 A HA -0.024 4.297 4.320 0.001 0.000 0.218 175 A C 2.132 179.674 177.584 -0.070 0.000 1.175 175 A CA 1.452 53.447 52.037 -0.070 0.000 0.628 175 A CB -0.574 18.383 19.000 -0.072 0.000 0.814 175 A HN 0.466 nan 8.150 nan 0.000 0.444 176 L N -0.508 120.684 121.223 -0.051 0.000 2.201 176 L HA -0.167 4.174 4.340 0.001 0.000 0.212 176 L C 2.770 179.612 176.870 -0.046 0.000 1.105 176 L CA 1.575 56.388 54.840 -0.046 0.000 0.775 176 L CB -0.391 41.650 42.059 -0.030 0.000 0.913 176 L HN 0.710 nan 8.230 nan 0.000 0.440 177 M N -2.045 117.529 119.600 -0.043 0.000 2.541 177 M HA 0.321 4.801 4.480 0.001 0.000 0.252 177 M C 1.194 177.462 176.300 -0.053 0.000 1.125 177 M CA 1.095 56.371 55.300 -0.040 0.000 1.091 177 M CB 0.167 32.749 32.600 -0.030 0.000 1.420 177 M HN 0.075 nan 8.290 nan 0.000 0.486 178 G N 1.933 110.686 108.800 -0.078 0.000 2.171 178 G HA2 -0.190 3.770 3.960 0.001 0.000 0.238 178 G HA3 -0.190 3.770 3.960 0.001 0.000 0.238 178 G C -0.106 174.751 174.900 -0.072 0.000 1.039 178 G CA 0.133 45.162 45.100 -0.118 0.000 0.759 178 G HN 0.511 nan 8.290 nan 0.000 0.501 179 V N 0.015 119.897 119.914 -0.053 0.000 2.999 179 V HA 0.199 4.319 4.120 0.001 0.000 0.307 179 V C 1.578 177.674 176.094 0.002 0.000 1.084 179 V CA 1.018 63.301 62.300 -0.029 0.000 1.155 179 V CB 0.681 32.467 31.823 -0.063 0.000 0.975 179 V HN 0.399 nan 8.190 nan 0.000 0.490 180 D N 4.124 124.554 120.400 0.051 0.000 2.123 180 D HA 0.068 4.708 4.640 0.001 0.000 0.200 180 D C 0.228 176.531 176.300 0.004 0.000 0.976 180 D CA 1.669 55.735 54.000 0.110 0.000 0.831 180 D CB 0.330 41.221 40.800 0.151 0.000 0.974 180 D HN 0.489 nan 8.370 nan 0.000 0.469 181 I N 0.214 120.722 120.570 -0.104 0.000 2.656 181 I HA 0.149 4.319 4.170 0.001 0.000 0.292 181 I C -0.811 175.141 176.117 -0.276 0.000 1.144 181 I CA -1.016 60.108 61.300 -0.293 0.000 1.038 181 I CB 3.287 40.923 38.000 -0.606 0.000 1.244 181 I HN -0.299 nan 8.210 nan 0.000 0.420 182 V N 3.495 123.255 119.914 -0.256 0.000 2.495 182 V HA 0.684 4.805 4.120 0.001 0.000 0.298 182 V C -0.547 175.434 176.094 -0.189 0.000 1.031 182 V CA 0.061 62.242 62.300 -0.199 0.000 0.871 182 V CB 1.809 33.556 31.823 -0.127 0.000 0.988 182 V HN 0.832 nan 8.190 nan 0.000 0.432 183 T N 8.638 123.100 114.554 -0.152 0.000 2.794 183 T HA 0.740 5.091 4.350 0.001 0.000 0.280 183 T C -0.507 174.172 174.700 -0.036 0.000 0.987 183 T CA -0.524 61.555 62.100 -0.035 0.000 0.993 183 T CB 0.583 69.470 68.868 0.030 0.000 0.939 183 T HN 1.119 nan 8.240 nan 0.000 0.449 184 M N 4.058 123.671 119.600 0.021 0.000 2.520 184 M HA 0.691 5.171 4.480 0.001 0.000 0.283 184 M C -3.062 173.275 176.300 0.062 0.000 1.237 184 M CA -2.403 52.906 55.300 0.015 0.000 0.885 184 M CB 2.001 34.608 32.600 0.011 0.000 1.727 184 M HN 0.197 nan 8.290 nan 0.000 0.468 185 P HA 0.100 nan 4.420 nan 0.000 0.269 185 P C -0.059 177.339 177.300 0.163 0.000 1.215 185 P CA -0.177 62.989 63.100 0.109 0.000 0.780 185 P CB 0.325 32.074 31.700 0.083 0.000 0.898 186 F N 2.967 122.961 119.950 0.072 0.000 2.126 186 F HA -0.228 4.300 4.527 0.001 0.000 0.299 186 F C 2.193 178.068 175.800 0.124 0.000 1.096 186 F CA 2.148 60.216 58.000 0.113 0.000 1.255 186 F CB -0.894 38.163 39.000 0.095 0.000 0.997 186 F HN 0.357 nan 8.300 nan 0.000 0.479 187 A N -0.322 122.579 122.820 0.136 0.000 1.948 187 A HA -0.185 4.136 4.320 0.001 0.000 0.220 187 A C 2.328 179.900 177.584 -0.020 0.000 1.177 187 A CA 2.150 54.212 52.037 0.042 0.000 0.636 187 A CB -1.402 17.649 19.000 0.085 0.000 0.815 187 A HN 0.283 nan 8.150 nan 0.000 0.449 188 V N -0.416 119.499 119.914 0.001 0.000 2.307 188 V HA -0.210 3.910 4.120 0.001 0.000 0.245 188 V C 2.459 178.527 176.094 -0.043 0.000 1.045 188 V CA 1.816 64.111 62.300 -0.008 0.000 1.024 188 V CB -0.814 31.014 31.823 0.007 0.000 0.651 188 V HN 0.612 nan 8.190 nan 0.000 0.449 189 L N 0.614 121.799 121.223 -0.064 0.000 2.013 189 L HA -0.221 4.120 4.340 0.001 0.000 0.212 189 L C 2.414 179.244 176.870 -0.067 0.000 1.073 189 L CA 2.061 56.856 54.840 -0.075 0.000 0.753 189 L CB -0.840 41.205 42.059 -0.023 0.000 0.890 189 L HN 0.399 nan 8.230 nan 0.000 0.432 190 E N -0.393 119.694 120.200 -0.189 0.000 2.097 190 E HA -0.283 4.068 4.350 0.001 0.000 0.196 190 E C 2.142 178.754 176.600 0.020 0.000 1.000 190 E CA 1.631 57.969 56.400 -0.104 0.000 0.804 190 E CB -0.204 29.379 29.700 -0.196 0.000 0.740 190 E HN 0.557 nan 8.360 nan 0.000 0.454 191 K N 0.608 120.997 120.400 -0.018 0.000 2.103 191 K HA -0.136 4.185 4.320 0.001 0.000 0.207 191 K C 2.224 178.820 176.600 -0.006 0.000 1.048 191 K CA 0.923 57.206 56.287 -0.007 0.000 0.930 191 K CB -0.190 32.302 32.500 -0.013 0.000 0.716 191 K HN 0.154 nan 8.250 nan 0.000 0.444 192 L N -0.231 120.965 121.223 -0.045 0.000 2.127 192 L HA -0.171 4.170 4.340 0.001 0.000 0.211 192 L C 2.059 178.828 176.870 -0.168 0.000 1.089 192 L CA 1.157 55.919 54.840 -0.130 0.000 0.757 192 L CB -0.461 41.461 42.059 -0.228 0.000 0.899 192 L HN 0.101 nan 8.230 nan 0.000 0.434 193 F N 0.188 120.030 119.950 -0.179 0.000 2.365 193 F HA -0.062 4.465 4.527 0.001 0.000 0.300 193 F C 1.347 177.083 175.800 -0.107 0.000 1.090 193 F CA 0.854 58.740 58.000 -0.190 0.000 1.408 193 F CB -0.109 38.715 39.000 -0.295 0.000 1.060 193 F HN -0.068 nan 8.300 nan 0.000 0.534 194 K N -0.143 120.315 120.400 0.096 0.000 2.130 194 K HA 0.307 4.628 4.320 0.001 0.000 0.268 194 K C -0.691 175.963 176.600 0.091 0.000 0.983 194 K CA -0.440 55.887 56.287 0.066 0.000 0.893 194 K CB 1.158 33.669 32.500 0.018 0.000 1.066 194 K HN -0.044 nan 8.250 nan 0.000 0.450 195 H N 2.451 121.510 119.070 -0.018 0.000 3.086 195 H HA 0.127 4.684 4.556 0.001 0.000 0.353 195 H C -2.379 172.931 175.328 -0.029 0.000 1.134 195 H CA -1.708 54.323 56.048 -0.027 0.000 1.248 195 H CB 2.273 32.015 29.762 -0.033 0.000 1.878 195 H HN 0.297 nan 8.280 nan 0.000 0.527 196 P HA -0.114 nan 4.420 nan 0.000 0.218 196 P C 1.686 179.033 177.300 0.079 0.000 1.148 196 P CA 1.142 64.221 63.100 -0.035 0.000 0.822 196 P CB 0.326 31.954 31.700 -0.119 0.000 0.784 197 M N -1.672 118.089 119.600 0.267 0.000 2.288 197 M HA -0.037 4.444 4.480 0.001 0.000 0.266 197 M C 1.803 178.122 176.300 0.031 0.000 1.072 197 M CA 1.518 56.896 55.300 0.130 0.000 1.132 197 M CB -1.826 30.840 32.600 0.111 0.000 1.386 197 M HN -0.043 nan 8.290 nan 0.000 0.432 198 T N 1.003 115.598 114.554 0.069 0.000 2.708 198 T HA -0.143 4.208 4.350 0.001 0.000 0.266 198 T C 1.357 176.053 174.700 -0.007 0.000 1.037 198 T CA 1.525 63.630 62.100 0.009 0.000 1.146 198 T CB -0.244 68.649 68.868 0.042 0.000 0.865 198 T HN 0.304 nan 8.240 nan 0.000 0.435 199 D N 1.178 121.586 120.400 0.012 0.000 2.117 199 D HA -0.022 4.618 4.640 0.001 0.000 0.197 199 D C 2.141 178.427 176.300 -0.023 0.000 0.987 199 D CA 0.827 54.825 54.000 -0.004 0.000 0.829 199 D CB -0.390 40.409 40.800 -0.003 0.000 0.961 199 D HN 0.320 nan 8.370 nan 0.000 0.460 200 L N 0.538 121.742 121.223 -0.032 0.000 2.141 200 L HA -0.024 4.317 4.340 0.001 0.000 0.209 200 L C 2.584 179.388 176.870 -0.111 0.000 1.094 200 L CA 1.144 55.953 54.840 -0.052 0.000 0.763 200 L CB -0.599 41.434 42.059 -0.042 0.000 0.908 200 L HN 0.069 nan 8.230 nan 0.000 0.437 201 G N 0.465 109.165 108.800 -0.167 0.000 2.418 201 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 201 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 201 G C 1.576 176.266 174.900 -0.349 0.000 1.158 201 G CA 0.705 45.589 45.100 -0.360 0.000 0.771 201 G HN 0.298 nan 8.290 nan 0.000 0.545 202 I N 0.358 120.852 120.570 -0.127 0.000 2.315 202 I HA -0.093 4.078 4.170 0.001 0.000 0.248 202 I C 2.703 178.843 176.117 0.038 0.000 1.117 202 I CA 1.024 62.328 61.300 0.007 0.000 1.404 202 I CB -0.241 37.779 38.000 0.033 0.000 1.071 202 I HN 0.217 nan 8.210 nan 0.000 0.419 203 E N 0.437 120.638 120.200 0.002 0.000 2.077 203 E HA -0.268 4.083 4.350 0.001 0.000 0.193 203 E C 2.218 178.844 176.600 0.043 0.000 0.989 203 E CA 0.998 57.413 56.400 0.025 0.000 0.800 203 E CB -0.053 29.650 29.700 0.006 0.000 0.746 203 E HN 0.182 nan 8.360 nan 0.000 0.452 204 R N 0.397 120.891 120.500 -0.010 0.000 2.075 204 R HA -0.098 4.243 4.340 0.001 0.000 0.232 204 R C 1.755 178.154 176.300 0.165 0.000 1.126 204 R CA 1.323 57.429 56.100 0.010 0.000 0.963 204 R CB -0.545 29.681 30.300 -0.122 0.000 0.858 204 R HN 0.116 nan 8.270 nan 0.000 0.435 205 F N -0.200 119.797 119.950 0.078 0.000 2.502 205 F HA 0.058 4.585 4.527 0.001 0.000 0.298 205 F C 1.970 177.906 175.800 0.227 0.000 1.111 205 F CA 0.617 58.690 58.000 0.122 0.000 1.445 205 F CB -0.486 38.595 39.000 0.135 0.000 1.081 205 F HN 0.045 nan 8.300 nan 0.000 0.558 206 M N -0.190 119.615 119.600 0.342 0.000 2.193 206 M HA -0.152 4.329 4.480 0.001 0.000 0.265 206 M C 2.063 178.515 176.300 0.253 0.000 1.071 206 M CA 1.526 56.993 55.300 0.279 0.000 1.140 206 M CB -0.278 32.419 32.600 0.163 0.000 1.369 206 M HN 0.107 nan 8.290 nan 0.000 0.423 207 E N -0.129 120.186 120.200 0.192 0.000 2.106 207 E HA -0.183 4.168 4.350 0.001 0.000 0.192 207 E C 1.208 177.911 176.600 0.173 0.000 0.984 207 E CA 1.344 57.837 56.400 0.155 0.000 0.806 207 E CB -0.402 29.360 29.700 0.104 0.000 0.750 207 E HN 0.359 nan 8.360 nan 0.000 0.458 208 D N 0.465 120.978 120.400 0.190 0.000 2.123 208 D HA -0.170 4.470 4.640 0.001 0.000 0.196 208 D C 1.303 177.683 176.300 0.133 0.000 0.992 208 D CA 0.901 54.981 54.000 0.133 0.000 0.833 208 D CB -0.324 40.548 40.800 0.120 0.000 0.954 208 D HN 0.323 nan 8.370 nan 0.000 0.455 209 W N 0.964 122.328 121.300 0.107 0.000 2.388 209 W HA -0.079 4.581 4.660 0.001 0.000 0.294 209 W C 1.936 178.554 176.519 0.165 0.000 1.212 209 W CA 0.767 58.191 57.345 0.132 0.000 1.271 209 W CB -0.131 29.381 29.460 0.088 0.000 1.126 209 W HN -0.065 nan 8.180 nan 0.000 0.535 210 K N 0.607 121.228 120.400 0.369 0.000 2.217 210 K HA -0.088 4.233 4.320 0.001 0.000 0.202 210 K C 2.353 179.058 176.600 0.175 0.000 1.051 210 K CA 2.232 58.659 56.287 0.234 0.000 0.952 210 K CB -0.655 31.940 32.500 0.157 0.000 0.736 210 K HN 0.034 nan 8.250 nan 0.000 0.453 211 K N 0.064 120.565 120.400 0.168 0.000 2.001 211 K HA -0.146 4.174 4.320 0.001 0.000 0.208 211 K C 2.178 178.845 176.600 0.112 0.000 1.048 211 K CA 1.713 58.069 56.287 0.114 0.000 0.932 211 K CB -1.368 31.189 32.500 0.096 0.000 0.715 211 K HN 0.318 nan 8.250 nan 0.000 0.437 212 Y N 1.603 121.917 120.300 0.024 0.000 2.053 212 Y HA -0.212 4.339 4.550 0.001 0.000 0.277 212 Y C 2.099 178.030 175.900 0.052 0.000 1.159 212 Y CA 1.971 60.067 58.100 -0.007 0.000 1.125 212 Y CB -0.371 38.013 38.460 -0.126 0.000 0.969 212 Y HN 0.137 nan 8.280 nan 0.000 0.492 213 L N 0.194 121.383 121.223 -0.057 0.000 2.085 213 L HA -0.287 4.054 4.340 0.001 0.000 0.218 213 L C 1.124 177.890 176.870 -0.174 0.000 1.080 213 L CA 1.576 56.339 54.840 -0.128 0.000 0.776 213 L CB -1.085 41.019 42.059 0.076 0.000 0.891 213 L HN 0.342 nan 8.230 nan 0.000 0.437 214 E N 0.000 120.146 120.200 -0.090 0.000 2.725 214 E HA 0.000 4.351 4.350 0.001 0.000 0.291 214 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 214 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440