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 2omb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.210 63.200 0.016 0.000 0.593 3 A N 2.981 125.825 122.820 0.040 0.000 2.362 3 A HA 0.686 5.007 4.320 0.001 0.000 0.276 3 A C 0.054 177.667 177.584 0.048 0.000 1.153 3 A CA -0.312 51.759 52.037 0.056 0.000 0.813 3 A CB 0.002 19.043 19.000 0.068 0.000 1.081 3 A HN 0.749 nan 8.150 nan 0.000 0.507 4 L N 4.663 125.911 121.223 0.042 0.000 2.433 4 L HA 0.240 4.581 4.340 0.001 0.000 0.275 4 L C -2.132 174.769 176.870 0.051 0.000 1.128 4 L CA -1.374 53.484 54.840 0.030 0.000 0.875 4 L CB 0.421 42.474 42.059 -0.009 0.000 1.171 4 L HN 0.443 nan 8.230 nan 0.000 0.463 5 P HA 0.199 nan 4.420 nan 0.000 0.276 5 P C -1.034 176.313 177.300 0.079 0.000 1.230 5 P CA -0.322 62.816 63.100 0.064 0.000 0.776 5 P CB 0.812 32.545 31.700 0.055 0.000 0.888 6 Q N 3.081 122.932 119.800 0.086 0.000 2.413 6 Q HA 0.459 4.800 4.340 0.001 0.000 0.276 6 Q C -2.328 173.723 176.000 0.086 0.000 1.099 6 Q CA -2.271 53.599 55.803 0.111 0.000 0.814 6 Q CB 1.591 30.404 28.738 0.125 0.000 1.379 6 Q HN 0.373 nan 8.270 nan 0.000 0.436 7 P HA -0.003 nan 4.420 nan 0.000 0.271 7 P C -0.241 177.092 177.300 0.055 0.000 1.220 7 P CA 0.270 63.407 63.100 0.062 0.000 0.768 7 P CB 1.123 32.855 31.700 0.055 0.000 0.848 8 A N 3.868 126.716 122.820 0.046 0.000 1.997 8 A HA -0.088 4.233 4.320 0.001 0.000 0.221 8 A C 0.896 178.506 177.584 0.044 0.000 1.172 8 A CA 1.829 53.892 52.037 0.043 0.000 0.645 8 A CB -0.786 18.238 19.000 0.041 0.000 0.813 8 A HN 0.812 nan 8.150 nan 0.000 0.454 9 S N -2.880 112.847 115.700 0.045 0.000 2.606 9 S HA 0.472 4.943 4.470 0.001 0.000 0.290 9 S C -0.923 173.701 174.600 0.040 0.000 1.103 9 S CA -0.344 57.885 58.200 0.049 0.000 0.870 9 S CB 0.751 63.982 63.200 0.051 0.000 1.077 9 S HN 1.542 nan 8.310 nan 0.000 0.448 10 V N -0.664 119.273 119.914 0.038 0.000 2.960 10 V HA 1.035 5.156 4.120 0.001 0.000 0.315 10 V C -0.440 175.671 176.094 0.028 0.000 1.087 10 V CA -0.651 61.661 62.300 0.021 0.000 0.982 10 V CB 1.628 33.449 31.823 -0.004 0.000 1.039 10 V HN 1.118 nan 8.190 nan 0.000 0.437 11 S N 0.794 116.506 115.700 0.020 0.000 2.541 11 S HA 0.970 5.441 4.470 0.001 0.000 0.280 11 S C -0.046 174.564 174.600 0.016 0.000 1.112 11 S CA -0.114 58.103 58.200 0.030 0.000 0.925 11 S CB 1.728 64.950 63.200 0.037 0.000 1.067 11 S HN 1.613 nan 8.310 nan 0.000 0.479 12 G N 0.628 109.440 108.800 0.021 0.000 2.684 12 G HA2 0.648 4.609 3.960 0.001 0.000 0.290 12 G HA3 0.648 4.609 3.960 0.001 0.000 0.290 12 G C -1.240 173.673 174.900 0.022 0.000 1.425 12 G CA -0.591 44.514 45.100 0.008 0.000 0.822 12 G HN 0.615 nan 8.290 nan 0.000 0.482 13 S N 0.556 116.263 115.700 0.012 0.000 2.690 13 S HA 0.675 5.146 4.470 0.001 0.000 0.291 13 S C -2.441 172.161 174.600 0.004 0.000 1.138 13 S CA -0.894 57.318 58.200 0.020 0.000 1.013 13 S CB 1.741 64.951 63.200 0.017 0.000 1.053 13 S HN 0.413 nan 8.310 nan 0.000 0.539 14 P HA 0.125 nan 4.420 nan 0.000 0.267 14 P C 1.052 178.339 177.300 -0.022 0.000 1.201 14 P CA 1.160 64.254 63.100 -0.009 0.000 0.775 14 P CB 0.089 31.783 31.700 -0.010 0.000 0.854 15 G N -0.243 108.537 108.800 -0.035 0.000 2.353 15 G HA2 -0.287 3.674 3.960 0.001 0.000 0.258 15 G HA3 -0.287 3.674 3.960 0.001 0.000 0.258 15 G C 0.697 175.566 174.900 -0.052 0.000 1.013 15 G CA 0.201 45.275 45.100 -0.043 0.000 0.622 15 G HN 0.529 nan 8.290 nan 0.000 0.535 16 Q N 0.176 119.948 119.800 -0.047 0.000 2.631 16 Q HA 0.596 4.936 4.340 0.001 0.000 0.184 16 Q C 0.107 176.062 176.000 -0.076 0.000 1.157 16 Q CA 0.577 56.349 55.803 -0.052 0.000 1.241 16 Q CB 0.321 29.035 28.738 -0.039 0.000 1.343 16 Q HN 0.344 nan 8.270 nan 0.000 0.671 17 S N 0.284 115.936 115.700 -0.079 0.000 2.750 17 S HA 0.407 4.877 4.470 0.001 0.000 0.276 17 S C -0.651 173.884 174.600 -0.109 0.000 1.165 17 S CA -0.628 57.508 58.200 -0.108 0.000 1.047 17 S CB 0.456 63.593 63.200 -0.106 0.000 1.056 17 S HN 0.413 nan 8.310 nan 0.000 0.481 18 I N 1.163 121.652 120.570 -0.136 0.000 2.783 18 I HA 0.921 5.091 4.170 0.001 0.000 0.312 18 I C 0.167 176.177 176.117 -0.177 0.000 0.988 18 I CA -0.472 60.747 61.300 -0.135 0.000 1.182 18 I CB 1.332 39.253 38.000 -0.131 0.000 1.368 18 I HN 0.529 nan 8.210 nan 0.000 0.511 19 T N 1.820 116.277 114.554 -0.161 0.000 2.952 19 T HA 0.756 5.106 4.350 0.001 0.000 0.305 19 T C -0.722 173.875 174.700 -0.172 0.000 1.064 19 T CA -0.561 61.424 62.100 -0.192 0.000 1.008 19 T CB 0.882 69.665 68.868 -0.142 0.000 1.078 19 T HN 0.612 nan 8.240 nan 0.000 0.459 20 I N 3.029 123.450 120.570 -0.250 0.000 2.406 20 I HA 0.464 4.635 4.170 0.001 0.000 0.290 20 I C 0.609 176.714 176.117 -0.019 0.000 0.999 20 I CA -1.010 60.210 61.300 -0.134 0.000 1.124 20 I CB 2.055 39.979 38.000 -0.126 0.000 1.289 20 I HN 0.884 nan 8.210 nan 0.000 0.441 21 S N 4.238 120.006 115.700 0.114 0.000 2.586 21 S HA 0.340 4.811 4.470 0.001 0.000 0.274 21 S C -0.349 174.452 174.600 0.335 0.000 1.281 21 S CA -0.643 57.679 58.200 0.203 0.000 1.035 21 S CB 1.629 64.897 63.200 0.114 0.000 0.962 21 S HN 0.774 nan 8.310 nan 0.000 0.512 22 c N 4.506 123.317 118.600 0.351 0.000 2.621 22 c HA 0.491 5.061 4.570 0.001 0.000 0.272 22 c C 0.652 174.814 174.090 0.119 0.000 1.119 22 c CA -0.334 56.123 56.329 0.214 0.000 1.593 22 c CB -1.654 40.920 42.510 0.107 0.000 1.749 22 c HN 1.017 nan 8.230 nan 0.000 0.420 23 T N 3.200 117.813 114.554 0.097 0.000 2.934 23 T HA 0.445 4.796 4.350 0.001 0.000 0.321 23 T C 0.747 175.477 174.700 0.051 0.000 1.080 23 T CA 1.227 63.368 62.100 0.069 0.000 1.132 23 T CB 0.675 69.578 68.868 0.058 0.000 1.039 23 T HN 1.021 nan 8.240 nan 0.000 0.543 24 G N 0.622 109.449 108.800 0.045 0.000 2.772 24 G HA2 0.732 4.692 3.960 0.001 0.000 0.284 24 G HA3 0.732 4.692 3.960 0.001 0.000 0.284 24 G C -0.538 174.384 174.900 0.036 0.000 1.217 24 G CA 0.037 45.160 45.100 0.037 0.000 0.831 24 G HN 0.990 nan 8.290 nan 0.000 0.523 25 T N -3.797 110.780 114.554 0.038 0.000 2.645 25 T HA 0.531 4.882 4.350 0.001 0.000 0.300 25 T C 1.518 176.236 174.700 0.030 0.000 1.210 25 T CA 1.075 63.194 62.100 0.033 0.000 1.034 25 T CB 0.905 69.792 68.868 0.033 0.000 1.537 25 T HN 1.433 nan 8.240 nan 0.000 0.492 26 S N 0.293 116.003 115.700 0.017 0.000 2.428 26 S HA -0.009 4.462 4.470 0.001 0.000 0.230 26 S C 1.966 176.564 174.600 -0.003 0.000 1.014 26 S CA 1.249 59.445 58.200 -0.007 0.000 0.957 26 S CB -0.917 62.274 63.200 -0.014 0.000 0.784 26 S HN 0.617 nan 8.310 nan 0.000 0.499 27 S N 2.362 118.092 115.700 0.050 0.000 2.436 27 S HA 0.020 4.491 4.470 0.001 0.000 0.228 27 S C 1.056 175.812 174.600 0.259 0.000 1.014 27 S CA 1.188 59.461 58.200 0.122 0.000 0.950 27 S CB -0.276 62.983 63.200 0.099 0.000 0.784 27 S HN 0.944 nan 8.310 nan 0.000 0.504 28 D N 0.126 120.638 120.400 0.185 0.000 3.168 28 D HA 0.201 4.842 4.640 0.001 0.000 0.219 28 D C 1.641 178.066 176.300 0.210 0.000 1.310 28 D CA -0.299 53.839 54.000 0.230 0.000 1.348 28 D CB -0.755 40.104 40.800 0.099 0.000 0.925 28 D HN -0.082 nan 8.370 nan 0.000 0.185 29 V N 0.505 120.484 119.914 0.108 0.000 2.233 29 V HA -0.204 3.917 4.120 0.001 0.000 0.256 29 V C 1.902 178.039 176.094 0.072 0.000 1.069 29 V CA 2.310 64.658 62.300 0.081 0.000 1.054 29 V CB -1.156 30.699 31.823 0.054 0.000 0.664 29 V HN 0.627 nan 8.190 nan 0.000 0.453 30 G N -1.345 107.480 108.800 0.040 0.000 3.636 30 G HA2 0.478 4.439 3.960 0.001 0.000 0.260 30 G HA3 0.478 4.439 3.960 0.001 0.000 0.260 30 G C 0.552 175.411 174.900 -0.069 0.000 1.014 30 G CA 0.529 45.627 45.100 -0.003 0.000 1.797 30 G HN 0.701 nan 8.290 nan 0.000 0.637 31 G N -0.555 108.169 108.800 -0.126 0.000 2.310 31 G HA2 0.350 4.311 3.960 0.001 0.000 0.185 31 G HA3 0.350 4.311 3.960 0.001 0.000 0.185 31 G C -0.173 174.192 174.900 -0.891 0.000 1.460 31 G CA -0.182 44.627 45.100 -0.486 0.000 0.660 31 G HN 0.354 nan 8.290 nan 0.000 1.081 32 Y N 0.194 120.492 120.300 -0.005 0.000 2.655 32 Y HA 0.491 5.041 4.550 0.001 0.000 0.336 32 Y C -1.223 174.653 175.900 -0.039 0.000 1.154 32 Y CA -1.373 56.692 58.100 -0.059 0.000 1.055 32 Y CB 1.394 39.771 38.460 -0.138 0.000 1.295 32 Y HN -0.170 nan 8.280 nan 0.000 0.465 33 D N 2.412 122.876 120.400 0.107 0.000 2.772 33 D HA 0.312 4.953 4.640 0.001 0.000 0.273 33 D C -0.472 175.867 176.300 0.066 0.000 1.233 33 D CA 0.303 54.344 54.000 0.068 0.000 0.984 33 D CB 0.362 41.185 40.800 0.037 0.000 1.000 33 D HN 0.439 nan 8.370 nan 0.000 0.514 34 L N 1.107 122.379 121.223 0.083 0.000 3.186 34 L HA 0.145 4.486 4.340 0.001 0.000 0.317 34 L C 0.073 176.972 176.870 0.048 0.000 1.296 34 L CA -0.534 54.343 54.840 0.060 0.000 0.870 34 L CB 1.222 43.288 42.059 0.012 0.000 1.302 34 L HN 0.010 nan 8.230 nan 0.000 0.590 35 V N -2.936 117.000 119.914 0.036 0.000 2.617 35 V HA 0.774 4.895 4.120 0.001 0.000 0.298 35 V C 0.133 176.189 176.094 -0.064 0.000 1.048 35 V CA -0.003 62.269 62.300 -0.047 0.000 0.964 35 V CB 1.865 33.666 31.823 -0.037 0.000 1.004 35 V HN 0.249 nan 8.190 nan 0.000 0.466 36 S N 3.039 118.600 115.700 -0.231 0.000 2.549 36 S HA 0.721 5.191 4.470 0.001 0.000 0.280 36 S C -1.562 172.692 174.600 -0.578 0.000 1.109 36 S CA -0.429 57.600 58.200 -0.285 0.000 0.905 36 S CB 1.532 64.550 63.200 -0.302 0.000 1.081 36 S HN 0.855 nan 8.310 nan 0.000 0.477 37 W N 1.365 122.456 121.300 -0.348 0.000 2.666 37 W HA 0.682 5.343 4.660 0.001 0.000 0.334 37 W C -1.184 175.112 176.519 -0.371 0.000 1.051 37 W CA -0.494 56.738 57.345 -0.189 0.000 1.224 37 W CB 0.878 30.351 29.460 0.021 0.000 1.405 37 W HN 0.567 nan 8.180 nan 0.000 0.513 38 Y N 0.870 121.414 120.300 0.407 0.000 2.499 38 Y HA 0.402 4.953 4.550 0.001 0.000 0.347 38 Y C -0.132 175.888 175.900 0.199 0.000 0.987 38 Y CA -1.429 56.820 58.100 0.248 0.000 1.044 38 Y CB 2.060 40.629 38.460 0.182 0.000 1.245 38 Y HN 0.301 nan 8.280 nan 0.000 0.461 39 Q N 3.070 122.954 119.800 0.141 0.000 2.331 39 Q HA 0.305 4.646 4.340 0.001 0.000 0.267 39 Q C -1.776 174.169 176.000 -0.091 0.000 1.006 39 Q CA -0.589 55.066 55.803 -0.246 0.000 0.818 39 Q CB 1.239 29.792 28.738 -0.308 0.000 1.276 39 Q HN 0.917 nan 8.270 nan 0.000 0.450 40 H N 3.692 122.601 119.070 -0.269 0.000 2.744 40 H HA 0.261 4.818 4.556 0.001 0.000 0.339 40 H C -1.402 173.828 175.328 -0.163 0.000 1.004 40 H CA -0.645 55.324 56.048 -0.131 0.000 1.257 40 H CB 0.961 30.734 29.762 0.019 0.000 1.552 40 H HN 0.806 nan 8.280 nan 0.000 0.522 41 H N 6.247 125.119 119.070 -0.330 0.000 2.690 41 H HA 0.191 4.748 4.556 0.001 0.000 0.289 41 H C -2.184 172.774 175.328 -0.617 0.000 1.089 41 H CA -1.716 54.137 56.048 -0.326 0.000 1.299 41 H CB 0.935 30.611 29.762 -0.144 0.000 1.405 41 H HN 0.497 nan 8.280 nan 0.000 0.463 42 P HA -0.178 nan 4.420 nan 0.000 0.261 42 P C 1.036 178.234 177.300 -0.169 0.000 1.158 42 P CA 1.772 64.645 63.100 -0.379 0.000 0.758 42 P CB 0.533 32.163 31.700 -0.117 0.000 0.763 43 G N 1.728 110.501 108.800 -0.046 0.000 2.279 43 G HA2 -0.136 3.825 3.960 0.001 0.000 0.223 43 G HA3 -0.136 3.825 3.960 0.001 0.000 0.223 43 G C 0.552 175.489 174.900 0.061 0.000 1.015 43 G CA -0.154 44.955 45.100 0.015 0.000 0.621 43 G HN 0.900 nan 8.290 nan 0.000 0.506 44 G N 0.008 108.854 108.800 0.076 0.000 2.552 44 G HA2 0.789 4.750 3.960 0.001 0.000 0.318 44 G HA3 0.789 4.750 3.960 0.001 0.000 0.318 44 G C 0.149 175.198 174.900 0.249 0.000 1.240 44 G CA 0.361 45.539 45.100 0.131 0.000 1.002 44 G HN 1.485 nan 8.290 nan 0.000 0.493 45 A N 0.345 123.256 122.820 0.151 0.000 2.328 45 A HA 0.678 4.999 4.320 0.001 0.000 0.284 45 A C -2.089 175.566 177.584 0.118 0.000 1.160 45 A CA -1.019 51.068 52.037 0.085 0.000 0.818 45 A CB 0.093 19.113 19.000 0.034 0.000 1.087 45 A HN 0.446 nan 8.150 nan 0.000 0.504 46 P HA 0.138 nan 4.420 nan 0.000 0.267 46 P C -0.406 176.943 177.300 0.081 0.000 1.200 46 P CA 0.048 63.161 63.100 0.022 0.000 0.772 46 P CB 0.471 32.057 31.700 -0.189 0.000 0.855 47 K N 2.046 122.515 120.400 0.116 0.000 2.221 47 K HA 0.402 4.723 4.320 0.001 0.000 0.258 47 K C -1.029 175.670 176.600 0.164 0.000 0.944 47 K CA -0.971 55.376 56.287 0.100 0.000 0.823 47 K CB 0.897 33.416 32.500 0.031 0.000 1.113 47 K HN 0.269 nan 8.250 nan 0.000 0.431 48 L N 7.271 128.586 121.223 0.153 0.000 2.282 48 L HA 0.244 4.584 4.340 0.001 0.000 0.287 48 L C 0.579 177.484 176.870 0.059 0.000 1.075 48 L CA 0.257 55.172 54.840 0.125 0.000 0.839 48 L CB 0.253 42.404 42.059 0.154 0.000 1.219 48 L HN 0.734 nan 8.230 nan 0.000 0.434 49 I N 2.121 122.694 120.570 0.005 0.000 3.035 49 I HA 0.299 4.469 4.170 0.001 0.000 0.271 49 I C 0.039 176.163 176.117 0.013 0.000 1.190 49 I CA 0.268 61.538 61.300 -0.050 0.000 1.472 49 I CB 0.286 38.155 38.000 -0.217 0.000 1.116 49 I HN 0.264 nan 8.210 nan 0.000 0.443 50 I N 1.773 122.381 120.570 0.063 0.000 2.656 50 I HA 0.411 4.581 4.170 0.001 0.000 0.292 50 I C -1.376 174.802 176.117 0.102 0.000 1.144 50 I CA -0.691 60.656 61.300 0.078 0.000 1.038 50 I CB 2.110 40.260 38.000 0.251 0.000 1.244 50 I HN 0.196 nan 8.210 nan 0.000 0.420 51 Y N 2.279 122.590 120.300 0.019 0.000 2.544 51 Y HA 0.566 5.117 4.550 0.001 0.000 0.342 51 Y C 0.013 175.925 175.900 0.020 0.000 1.062 51 Y CA -1.387 56.707 58.100 -0.009 0.000 1.023 51 Y CB 1.338 39.787 38.460 -0.018 0.000 1.308 51 Y HN 0.720 nan 8.280 nan 0.000 0.457 52 E N 2.244 122.570 120.200 0.211 0.000 2.553 52 E HA -0.219 4.131 4.350 0.001 0.000 0.264 52 E C 0.278 176.908 176.600 0.051 0.000 1.068 52 E CA 0.755 57.234 56.400 0.131 0.000 0.774 52 E CB -1.273 28.539 29.700 0.187 0.000 1.349 52 E HN 0.958 nan 8.360 nan 0.000 0.404 53 V N -3.245 116.711 119.914 0.070 0.000 0.429 53 V HA -0.473 3.648 4.120 0.001 0.000 0.092 53 V C 1.587 177.719 176.094 0.064 0.000 2.611 53 V CA 3.057 65.412 62.300 0.092 0.000 3.746 53 V CB -1.838 30.030 31.823 0.074 0.000 1.016 53 V HN 0.714 nan 8.190 nan 0.000 1.067 54 T N -4.697 109.846 114.554 -0.017 0.000 3.041 54 T HA 0.256 4.607 4.350 0.001 0.000 0.276 54 T C 0.408 175.022 174.700 -0.143 0.000 0.948 54 T CA 0.465 62.533 62.100 -0.052 0.000 0.885 54 T CB 0.124 68.971 68.868 -0.034 0.000 1.175 54 T HN 0.434 nan 8.240 nan 0.000 0.529 55 N N 2.427 120.952 118.700 -0.292 0.000 2.326 55 N HA 0.308 5.049 4.740 0.001 0.000 0.239 55 N C -0.223 174.979 175.510 -0.513 0.000 1.301 55 N CA 0.063 52.802 53.050 -0.520 0.000 0.909 55 N CB 0.833 38.681 38.487 -1.065 0.000 1.156 55 N HN 0.479 nan 8.380 nan 0.000 0.462 56 R N 1.111 121.371 120.500 -0.399 0.000 2.542 56 R HA 0.302 4.643 4.340 0.001 0.000 0.284 56 R C -2.871 173.409 176.300 -0.032 0.000 1.167 56 R CA -1.117 54.882 56.100 -0.168 0.000 1.000 56 R CB 1.051 31.314 30.300 -0.062 0.000 1.229 56 R HN 0.313 nan 8.270 nan 0.000 0.416 57 P HA -0.094 nan 4.420 nan 0.000 0.263 57 P C -0.236 177.119 177.300 0.092 0.000 1.168 57 P CA 0.288 63.488 63.100 0.166 0.000 0.759 57 P CB 0.814 32.611 31.700 0.162 0.000 0.782 58 S N 2.396 118.151 115.700 0.091 0.000 3.797 58 S HA 0.230 4.701 4.470 0.001 0.000 0.187 58 S C 1.178 175.813 174.600 0.057 0.000 1.165 58 S CA 0.685 58.924 58.200 0.064 0.000 1.013 58 S CB -1.887 61.348 63.200 0.060 0.000 1.456 58 S HN 0.731 nan 8.310 nan 0.000 0.442 59 G N 0.494 109.329 108.800 0.058 0.000 4.476 59 G HA2 0.086 4.047 3.960 0.001 0.000 0.169 59 G HA3 0.086 4.047 3.960 0.001 0.000 0.169 59 G C -0.284 174.650 174.900 0.058 0.000 0.802 59 G CA -0.134 44.998 45.100 0.055 0.000 0.782 59 G HN 0.440 nan 8.290 nan 0.000 0.461 60 V N 2.492 122.439 119.914 0.055 0.000 2.461 60 V HA 0.549 4.669 4.120 0.001 0.000 0.275 60 V C 1.137 177.304 176.094 0.122 0.000 1.047 60 V CA -0.232 62.095 62.300 0.044 0.000 0.955 60 V CB 1.364 33.176 31.823 -0.018 0.000 0.988 60 V HN 0.381 nan 8.190 nan 0.000 0.471 61 S N 3.062 118.889 115.700 0.211 0.000 2.702 61 S HA -0.091 4.379 4.470 0.001 0.000 0.314 61 S C 1.155 175.936 174.600 0.301 0.000 1.244 61 S CA 0.188 58.556 58.200 0.279 0.000 1.058 61 S CB 0.006 63.436 63.200 0.384 0.000 0.783 61 S HN 0.962 nan 8.310 nan 0.000 0.503 62 D N 4.037 124.524 120.400 0.144 0.000 2.392 62 D HA -0.087 4.554 4.640 0.001 0.000 0.228 62 D C 1.466 177.787 176.300 0.035 0.000 1.003 62 D CA 0.601 54.655 54.000 0.090 0.000 0.917 62 D CB -0.078 40.746 40.800 0.039 0.000 0.890 62 D HN 0.608 nan 8.370 nan 0.000 0.532 63 R N -0.573 119.915 120.500 -0.020 0.000 2.316 63 R HA 0.092 4.432 4.340 0.001 0.000 0.202 63 R C -0.248 175.840 176.300 -0.354 0.000 1.029 63 R CA 0.216 56.182 56.100 -0.222 0.000 1.018 63 R CB -0.114 29.976 30.300 -0.350 0.000 0.888 63 R HN 0.239 nan 8.270 nan 0.000 0.471 64 F N 0.661 120.579 119.950 -0.053 0.000 2.415 64 F HA 0.230 4.758 4.527 0.001 0.000 0.348 64 F C 0.469 176.209 175.800 -0.100 0.000 1.119 64 F CA -0.636 57.314 58.000 -0.084 0.000 1.069 64 F CB 1.635 40.613 39.000 -0.037 0.000 1.124 64 F HN -0.165 nan 8.300 nan 0.000 0.472 65 S N 1.533 117.238 115.700 0.008 0.000 2.546 65 S HA 0.943 5.414 4.470 0.001 0.000 0.274 65 S C -0.686 173.839 174.600 -0.125 0.000 1.121 65 S CA -0.763 57.409 58.200 -0.046 0.000 0.887 65 S CB 1.799 64.963 63.200 -0.061 0.000 1.094 65 S HN 0.907 nan 8.310 nan 0.000 0.474 66 G N 0.268 109.013 108.800 -0.092 0.000 2.714 66 G HA2 0.886 4.847 3.960 0.001 0.000 0.292 66 G HA3 0.886 4.847 3.960 0.001 0.000 0.292 66 G C -0.673 174.221 174.900 -0.010 0.000 1.308 66 G CA -0.405 44.639 45.100 -0.093 0.000 0.964 66 G HN 2.008 nan 8.290 nan 0.000 0.484 67 S N -1.201 114.529 115.700 0.051 0.000 2.690 67 S HA 0.628 5.099 4.470 0.001 0.000 0.264 67 S C -1.486 173.173 174.600 0.097 0.000 1.040 67 S CA -0.807 57.428 58.200 0.058 0.000 0.869 67 S CB 1.219 64.427 63.200 0.013 0.000 1.132 67 S HN 1.380 nan 8.310 nan 0.000 0.474 68 K N -0.803 119.640 120.400 0.071 0.000 2.532 68 K HA 0.810 5.131 4.320 0.001 0.000 0.265 68 K C -1.406 175.220 176.600 0.044 0.000 0.948 68 K CA -0.764 55.569 56.287 0.076 0.000 0.842 68 K CB 2.008 34.560 32.500 0.087 0.000 1.392 68 K HN 0.702 nan 8.250 nan 0.000 0.436 69 S N 0.860 116.585 115.700 0.042 0.000 2.652 69 S HA 0.595 5.065 4.470 0.001 0.000 0.252 69 S C 0.342 174.957 174.600 0.026 0.000 1.219 69 S CA 0.545 58.761 58.200 0.026 0.000 1.151 69 S CB -0.005 63.207 63.200 0.021 0.000 1.080 69 S HN 1.287 nan 8.310 nan 0.000 0.481 70 G N 4.915 113.726 108.800 0.019 0.000 2.552 70 G HA2 -0.253 3.708 3.960 0.001 0.000 0.267 70 G HA3 -0.253 3.708 3.960 0.001 0.000 0.267 70 G C 0.105 175.017 174.900 0.020 0.000 1.174 70 G CA 0.136 45.245 45.100 0.014 0.000 0.955 70 G HN 0.647 nan 8.290 nan 0.000 0.546 71 N N 1.795 120.510 118.700 0.025 0.000 2.273 71 N HA 0.300 5.041 4.740 0.001 0.000 0.231 71 N C -0.253 175.286 175.510 0.048 0.000 1.134 71 N CA 0.801 53.870 53.050 0.032 0.000 0.856 71 N CB 0.893 39.395 38.487 0.026 0.000 1.068 71 N HN 0.502 nan 8.380 nan 0.000 0.510 72 T N 0.382 114.970 114.554 0.057 0.000 2.824 72 T HA 0.691 5.041 4.350 0.001 0.000 0.282 72 T C -0.357 174.410 174.700 0.112 0.000 0.993 72 T CA -0.591 61.558 62.100 0.082 0.000 0.967 72 T CB 2.282 71.194 68.868 0.073 0.000 0.960 72 T HN 0.126 nan 8.240 nan 0.000 0.441 73 A N 2.417 125.341 122.820 0.173 0.000 2.330 73 A HA 0.969 5.290 4.320 0.001 0.000 0.329 73 A C -0.244 177.582 177.584 0.404 0.000 1.135 73 A CA -0.789 51.408 52.037 0.267 0.000 0.817 73 A CB 1.192 20.369 19.000 0.295 0.000 1.269 73 A HN 1.095 nan 8.150 nan 0.000 0.469 74 S N 0.235 116.140 115.700 0.342 0.000 2.548 74 S HA 0.533 5.004 4.470 0.001 0.000 0.278 74 S C -1.344 173.014 174.600 -0.404 0.000 1.150 74 S CA -0.563 57.679 58.200 0.069 0.000 0.907 74 S CB 0.670 63.875 63.200 0.009 0.000 1.108 74 S HN 1.389 nan 8.310 nan 0.000 0.459 75 L N 2.833 123.398 121.223 -1.097 0.000 2.325 75 L HA 0.858 5.199 4.340 0.001 0.000 0.279 75 L C 0.020 176.552 176.870 -0.563 0.000 1.054 75 L CA 0.482 54.688 54.840 -1.057 0.000 0.804 75 L CB 1.784 42.911 42.059 -1.554 0.000 1.200 75 L HN 1.079 nan 8.230 nan 0.000 0.436 76 T N 2.978 117.304 114.554 -0.380 0.000 2.928 76 T HA 0.645 4.996 4.350 0.001 0.000 0.296 76 T C -0.506 174.028 174.700 -0.277 0.000 1.000 76 T CA -0.531 61.400 62.100 -0.282 0.000 0.989 76 T CB 0.655 69.402 68.868 -0.200 0.000 1.005 76 T HN 0.433 nan 8.240 nan 0.000 0.442 77 I N 3.416 123.800 120.570 -0.310 0.000 2.412 77 I HA 0.521 4.692 4.170 0.001 0.000 0.296 77 I C 0.593 176.528 176.117 -0.303 0.000 0.987 77 I CA -0.840 60.220 61.300 -0.399 0.000 1.180 77 I CB 2.116 39.830 38.000 -0.477 0.000 1.340 77 I HN 0.916 nan 8.210 nan 0.000 0.455 78 S N 3.306 118.821 115.700 -0.308 0.000 2.593 78 S HA 0.668 5.138 4.470 0.001 0.000 0.297 78 S C 0.587 175.070 174.600 -0.195 0.000 1.112 78 S CA -0.117 57.959 58.200 -0.207 0.000 1.043 78 S CB 1.693 64.795 63.200 -0.162 0.000 1.054 78 S HN 1.177 nan 8.310 nan 0.000 0.516 79 G N 1.761 110.482 108.800 -0.132 0.000 2.393 79 G HA2 -0.216 3.744 3.960 0.001 0.000 0.299 79 G HA3 -0.216 3.744 3.960 0.001 0.000 0.299 79 G C 0.029 174.866 174.900 -0.106 0.000 0.990 79 G CA 0.142 45.181 45.100 -0.102 0.000 1.118 79 G HN 0.971 nan 8.290 nan 0.000 0.513 80 L N -0.721 120.438 121.223 -0.108 0.000 2.742 80 L HA -0.095 4.246 4.340 0.001 0.000 0.297 80 L C 1.346 178.190 176.870 -0.044 0.000 1.238 80 L CA 1.074 55.862 54.840 -0.085 0.000 0.895 80 L CB 0.183 42.210 42.059 -0.053 0.000 1.166 80 L HN 0.566 nan 8.230 nan 0.000 0.494 81 Q N 1.639 121.428 119.800 -0.019 0.000 2.934 81 Q HA 0.451 4.792 4.340 0.001 0.000 0.219 81 Q C 0.720 176.750 176.000 0.050 0.000 1.024 81 Q CA -0.165 55.647 55.803 0.015 0.000 0.928 81 Q CB 1.236 29.992 28.738 0.030 0.000 1.594 81 Q HN 0.761 nan 8.270 nan 0.000 0.485 82 A N 0.204 123.060 122.820 0.059 0.000 1.871 82 A HA -0.111 4.210 4.320 0.001 0.000 0.211 82 A C 1.724 179.381 177.584 0.121 0.000 1.207 82 A CA 1.221 53.301 52.037 0.072 0.000 0.620 82 A CB -0.496 18.527 19.000 0.039 0.000 0.860 82 A HN 0.709 nan 8.150 nan 0.000 0.450 83 E N 1.342 121.621 120.200 0.133 0.000 2.114 83 E HA -0.241 4.110 4.350 0.001 0.000 0.199 83 E C 1.258 178.079 176.600 0.368 0.000 1.008 83 E CA 1.590 58.116 56.400 0.209 0.000 0.810 83 E CB -0.578 29.252 29.700 0.216 0.000 0.739 83 E HN 0.571 nan 8.360 nan 0.000 0.456 84 D N 0.781 121.367 120.400 0.310 0.000 2.254 84 D HA -0.182 4.459 4.640 0.001 0.000 0.201 84 D C 0.403 176.936 176.300 0.388 0.000 0.998 84 D CA 0.960 55.180 54.000 0.366 0.000 0.885 84 D CB -0.295 40.622 40.800 0.196 0.000 0.915 84 D HN 0.319 nan 8.370 nan 0.000 0.460 85 E N 0.099 120.493 120.200 0.323 0.000 2.081 85 E HA 0.318 4.669 4.350 0.001 0.000 0.270 85 E C -0.435 176.360 176.600 0.324 0.000 1.180 85 E CA -0.420 56.153 56.400 0.289 0.000 0.926 85 E CB 0.104 29.932 29.700 0.215 0.000 1.035 85 E HN 0.191 nan 8.360 nan 0.000 0.418 86 A N 4.332 127.296 122.820 0.239 0.000 3.201 86 A HA 0.475 4.795 4.320 0.001 0.000 0.303 86 A C -1.435 176.151 177.584 0.003 0.000 1.173 86 A CA -0.852 51.181 52.037 -0.006 0.000 0.621 86 A CB 1.083 19.734 19.000 -0.582 0.000 1.468 86 A HN 0.532 nan 8.150 nan 0.000 0.632 87 D N -0.526 119.772 120.400 -0.169 0.000 2.256 87 D HA 0.656 5.297 4.640 0.001 0.000 0.246 87 D C -1.752 174.394 176.300 -0.256 0.000 1.042 87 D CA 0.468 54.432 54.000 -0.060 0.000 0.841 87 D CB 1.129 41.981 40.800 0.088 0.000 1.223 87 D HN 0.312 nan 8.370 nan 0.000 0.470 88 Y N 1.279 121.563 120.300 -0.026 0.000 2.393 88 Y HA 0.509 5.059 4.550 0.001 0.000 0.341 88 Y C -0.685 175.207 175.900 -0.013 0.000 0.988 88 Y CA -0.748 57.433 58.100 0.135 0.000 1.078 88 Y CB 1.186 39.775 38.460 0.214 0.000 1.203 88 Y HN 0.300 nan 8.280 nan 0.000 0.453 89 Y N 1.199 121.797 120.300 0.497 0.000 2.536 89 Y HA 0.641 5.192 4.550 0.001 0.000 0.347 89 Y C -0.168 175.852 175.900 0.200 0.000 1.000 89 Y CA -1.458 56.860 58.100 0.364 0.000 1.051 89 Y CB 1.692 40.349 38.460 0.328 0.000 1.259 89 Y HN 0.731 nan 8.280 nan 0.000 0.468 90 c N 0.095 118.636 118.600 -0.099 0.000 2.614 90 c HA 0.983 5.553 4.570 0.001 0.000 0.320 90 c C -0.221 173.706 174.090 -0.273 0.000 1.200 90 c CA -0.828 55.023 56.329 -0.795 0.000 1.700 90 c CB 0.761 42.233 42.510 -1.730 0.000 2.275 90 c HN 0.938 nan 8.230 nan 0.000 0.492 91 S N 1.038 116.535 115.700 -0.337 0.000 2.651 91 S HA 0.906 5.377 4.470 0.001 0.000 0.279 91 S C -0.859 173.527 174.600 -0.356 0.000 1.148 91 S CA -0.318 57.619 58.200 -0.439 0.000 0.837 91 S CB 1.686 64.485 63.200 -0.669 0.000 1.138 91 S HN 1.956 nan 8.310 nan 0.000 0.478 92 S N -0.333 115.161 115.700 -0.344 0.000 2.543 92 S HA 0.465 4.936 4.470 0.001 0.000 0.274 92 S C -1.569 172.970 174.600 -0.103 0.000 1.149 92 S CA -0.769 57.340 58.200 -0.151 0.000 0.866 92 S CB 0.769 63.925 63.200 -0.073 0.000 1.111 92 S HN 0.859 nan 8.310 nan 0.000 0.457 93 Y N 2.949 123.141 120.300 -0.180 0.000 2.511 93 Y HA 0.466 5.017 4.550 0.001 0.000 0.347 93 Y C 0.240 175.986 175.900 -0.257 0.000 1.257 93 Y CA 1.290 59.227 58.100 -0.271 0.000 1.469 93 Y CB 0.486 38.713 38.460 -0.388 0.000 1.353 93 Y HN 0.897 nan 8.280 nan 0.000 0.617 94 A N 1.604 124.180 122.820 -0.406 0.000 2.530 94 A HA 0.474 4.794 4.320 0.001 0.000 0.288 94 A C 0.051 177.547 177.584 -0.147 0.000 1.172 94 A CA -0.230 51.732 52.037 -0.125 0.000 0.733 94 A CB 0.775 19.706 19.000 -0.115 0.000 1.320 94 A HN 0.874 nan 8.150 nan 0.000 0.419 95 S N -0.657 115.117 115.700 0.123 0.000 2.556 95 S HA 0.413 4.884 4.470 0.001 0.000 0.216 95 S C 0.862 175.489 174.600 0.044 0.000 0.970 95 S CA 0.462 58.767 58.200 0.175 0.000 0.912 95 S CB -0.259 63.111 63.200 0.283 0.000 0.790 95 S HN 1.376 nan 8.310 nan 0.000 0.504 96 G N 1.023 109.806 108.800 -0.028 0.000 2.857 96 G HA2 0.498 4.459 3.960 0.001 0.000 0.217 96 G HA3 0.498 4.459 3.960 0.001 0.000 0.217 96 G C 0.662 175.515 174.900 -0.078 0.000 1.357 96 G CA -0.112 44.967 45.100 -0.035 0.000 1.033 96 G HN 0.208 nan 8.290 nan 0.000 0.571 97 S N -0.218 115.447 115.700 -0.060 0.000 2.351 97 S HA -0.090 4.381 4.470 0.001 0.000 0.220 97 S C 1.403 175.941 174.600 -0.103 0.000 1.035 97 S CA 1.446 59.605 58.200 -0.068 0.000 1.031 97 S CB -0.640 62.533 63.200 -0.044 0.000 0.928 97 S HN 0.621 nan 8.310 nan 0.000 0.433 98 T N 3.848 118.345 114.554 -0.094 0.000 2.709 98 T HA 0.025 4.375 4.350 0.001 0.000 0.269 98 T C -1.674 172.912 174.700 -0.190 0.000 1.008 98 T CA -0.360 61.678 62.100 -0.104 0.000 1.194 98 T CB 0.383 69.207 68.868 -0.074 0.000 0.986 98 T HN 0.213 nan 8.240 nan 0.000 0.508 99 P HA 0.021 nan 4.420 nan 0.000 0.221 99 P C 0.424 177.538 177.300 -0.311 0.000 1.150 99 P CA 0.751 63.686 63.100 -0.276 0.000 0.800 99 P CB 0.395 32.003 31.700 -0.154 0.000 0.787 100 R N 0.086 120.471 120.500 -0.190 0.000 2.647 100 R HA 0.287 4.627 4.340 0.001 0.000 0.260 100 R C -1.294 174.873 176.300 -0.223 0.000 1.154 100 R CA -0.587 55.373 56.100 -0.233 0.000 1.029 100 R CB 0.706 30.863 30.300 -0.237 0.000 1.262 100 R HN -0.069 nan 8.270 nan 0.000 0.437 101 I N 0.715 121.118 120.570 -0.279 0.000 2.498 101 I HA 0.569 4.740 4.170 0.001 0.000 0.301 101 I C -0.908 174.967 176.117 -0.403 0.000 0.984 101 I CA -0.793 60.408 61.300 -0.165 0.000 1.204 101 I CB 1.166 39.126 38.000 -0.067 0.000 1.362 101 I HN 0.297 nan 8.210 nan 0.000 0.471 102 F N 1.833 121.774 119.950 -0.016 0.000 2.470 102 F HA 0.679 5.206 4.527 0.001 0.000 0.329 102 F C 1.177 177.001 175.800 0.041 0.000 1.072 102 F CA -0.470 57.536 58.000 0.009 0.000 0.989 102 F CB 1.765 40.747 39.000 -0.031 0.000 1.193 102 F HN 0.648 nan 8.300 nan 0.000 0.481 103 G N 0.069 109.000 108.800 0.219 0.000 2.634 103 G HA2 0.373 4.333 3.960 0.001 0.000 0.255 103 G HA3 0.373 4.333 3.960 0.001 0.000 0.255 103 G C 0.847 175.914 174.900 0.279 0.000 1.205 103 G CA -0.269 44.930 45.100 0.165 0.000 0.884 103 G HN 0.941 nan 8.290 nan 0.000 0.549 104 G N -1.348 107.562 108.800 0.183 0.000 3.088 104 G HA2 0.514 4.475 3.960 0.001 0.000 0.212 104 G HA3 0.514 4.475 3.960 0.001 0.000 0.212 104 G C 0.890 175.876 174.900 0.143 0.000 1.173 104 G CA 0.778 45.990 45.100 0.187 0.000 0.779 104 G HN 1.902 nan 8.290 nan 0.000 0.540 105 G N -0.975 107.785 108.800 -0.067 0.000 2.879 105 G HA2 0.104 4.065 3.960 0.001 0.000 0.686 105 G HA3 0.104 4.065 3.960 0.001 0.000 0.686 105 G C -0.513 174.244 174.900 -0.238 0.000 1.115 105 G CA -0.342 44.371 45.100 -0.644 0.000 0.770 105 G HN 0.612 nan 8.290 nan 0.000 0.601 106 T N 2.000 116.435 114.554 -0.199 0.000 2.890 106 T HA 0.543 4.894 4.350 0.001 0.000 0.295 106 T C 0.411 175.147 174.700 0.059 0.000 0.993 106 T CA -0.675 61.430 62.100 0.009 0.000 0.979 106 T CB 1.435 70.368 68.868 0.109 0.000 0.967 106 T HN 0.824 nan 8.240 nan 0.000 0.441 107 R N 3.510 124.048 120.500 0.063 0.000 2.216 107 R HA 0.465 4.805 4.340 0.001 0.000 0.332 107 R C -0.698 175.683 176.300 0.134 0.000 1.056 107 R CA -0.720 55.441 56.100 0.101 0.000 0.901 107 R CB 0.124 30.471 30.300 0.078 0.000 1.039 107 R HN 0.392 nan 8.270 nan 0.000 0.456 108 L N 4.694 126.040 121.223 0.205 0.000 2.257 108 L HA 0.345 4.685 4.340 0.001 0.000 0.290 108 L C -0.920 176.041 176.870 0.153 0.000 1.044 108 L CA 0.296 55.236 54.840 0.166 0.000 0.810 108 L CB 1.722 43.892 42.059 0.186 0.000 1.193 108 L HN 0.644 nan 8.230 nan 0.000 0.425 109 T N 5.082 119.702 114.554 0.111 0.000 2.762 109 T HA 0.348 4.699 4.350 0.001 0.000 0.303 109 T C -0.050 174.714 174.700 0.106 0.000 0.977 109 T CA -0.353 61.816 62.100 0.114 0.000 0.961 109 T CB 0.556 69.481 68.868 0.094 0.000 0.944 109 T HN 0.348 nan 8.240 nan 0.000 0.481 110 V N 6.352 126.342 119.914 0.127 0.000 2.304 110 V HA 0.175 4.296 4.120 0.001 0.000 0.262 110 V C 1.455 177.634 176.094 0.142 0.000 1.061 110 V CA -0.274 62.092 62.300 0.110 0.000 0.872 110 V CB -0.314 31.574 31.823 0.108 0.000 1.077 110 V HN 0.846 nan 8.190 nan 0.000 0.480 111 L N 3.651 124.956 121.223 0.137 0.000 1.908 111 L HA -0.011 4.330 4.340 0.001 0.000 0.227 111 L C 2.200 179.210 176.870 0.234 0.000 1.087 111 L CA 2.170 57.133 54.840 0.204 0.000 0.797 111 L CB -0.760 41.393 42.059 0.155 0.000 0.893 111 L HN 0.806 nan 8.230 nan 0.000 0.432 112 G N -2.752 106.126 108.800 0.131 0.000 2.397 112 G HA2 -0.297 3.664 3.960 0.001 0.000 0.211 112 G HA3 -0.297 3.664 3.960 0.001 0.000 0.211 112 G C 0.446 175.333 174.900 -0.021 0.000 1.077 112 G CA 0.174 45.286 45.100 0.020 0.000 0.649 112 G HN 0.431 nan 8.290 nan 0.000 0.511 113 Q N -0.762 119.112 119.800 0.122 0.000 2.457 113 Q HA -0.195 4.146 4.340 0.001 0.000 0.283 113 Q C -1.896 174.070 176.000 -0.057 0.000 1.234 113 Q CA 1.035 56.967 55.803 0.214 0.000 0.877 113 Q CB -1.637 27.192 28.738 0.153 0.000 1.250 113 Q HN 0.581 nan 8.270 nan 0.000 0.481 114 P HA 0.037 nan 4.420 nan 0.000 0.244 114 P C -0.404 176.804 177.300 -0.154 0.000 1.632 114 P CA -0.256 62.661 63.100 -0.306 0.000 0.944 114 P CB 0.152 31.643 31.700 -0.348 0.000 1.569 115 K N 1.300 121.771 120.400 0.118 0.000 2.390 115 K HA -0.066 4.255 4.320 0.001 0.000 0.243 115 K C -0.577 176.177 176.600 0.256 0.000 1.048 115 K CA 0.490 57.000 56.287 0.371 0.000 1.130 115 K CB -0.200 32.454 32.500 0.256 0.000 0.719 115 K HN 0.217 nan 8.250 nan 0.000 0.467 116 A N 3.404 126.439 122.820 0.358 0.000 2.498 116 A HA 0.741 5.062 4.320 0.001 0.000 0.298 116 A C -0.975 176.690 177.584 0.134 0.000 1.075 116 A CA -0.312 51.850 52.037 0.208 0.000 0.714 116 A CB 1.781 20.872 19.000 0.151 0.000 1.299 116 A HN 0.909 nan 8.150 nan 0.000 0.407 117 A N 1.465 124.313 122.820 0.046 0.000 2.354 117 A HA 0.656 4.977 4.320 0.001 0.000 0.269 117 A C -2.499 175.014 177.584 -0.118 0.000 1.109 117 A CA -1.405 50.589 52.037 -0.072 0.000 0.800 117 A CB -0.365 18.639 19.000 0.006 0.000 1.045 117 A HN 0.437 nan 8.150 nan 0.000 0.489 118 P HA 0.103 nan 4.420 nan 0.000 0.249 118 P C -0.172 177.115 177.300 -0.023 0.000 1.737 118 P CA -0.120 62.920 63.100 -0.100 0.000 1.128 118 P CB -0.310 31.192 31.700 -0.331 0.000 1.942 119 S N 1.598 117.312 115.700 0.023 0.000 2.887 119 S HA 0.040 4.511 4.470 0.001 0.000 0.337 119 S C 0.370 174.982 174.600 0.021 0.000 1.209 119 S CA -0.548 57.661 58.200 0.015 0.000 1.186 119 S CB -0.296 62.920 63.200 0.028 0.000 0.925 119 S HN 0.256 nan 8.310 nan 0.000 0.522 120 V N 4.074 123.979 119.914 -0.014 0.000 2.481 120 V HA 0.645 4.766 4.120 0.001 0.000 0.286 120 V C -0.151 175.923 176.094 -0.033 0.000 1.042 120 V CA -0.118 62.168 62.300 -0.023 0.000 0.928 120 V CB 1.894 33.673 31.823 -0.073 0.000 0.986 120 V HN 1.014 nan 8.190 nan 0.000 0.462 121 T N 8.036 122.583 114.554 -0.010 0.000 2.890 121 T HA 0.414 4.765 4.350 0.001 0.000 0.295 121 T C -0.954 173.717 174.700 -0.049 0.000 0.993 121 T CA -0.229 61.833 62.100 -0.064 0.000 0.979 121 T CB 1.066 69.897 68.868 -0.061 0.000 0.967 121 T HN 0.626 nan 8.240 nan 0.000 0.441 122 L N 4.660 125.818 121.223 -0.107 0.000 2.264 122 L HA 0.679 5.020 4.340 0.001 0.000 0.289 122 L C -1.407 175.419 176.870 -0.073 0.000 1.044 122 L CA -0.615 54.223 54.840 -0.003 0.000 0.807 122 L CB -0.189 41.861 42.059 -0.016 0.000 1.192 122 L HN 0.480 nan 8.230 nan 0.000 0.425 123 F N 6.954 126.977 119.950 0.122 0.000 2.422 123 F HA 0.654 5.182 4.527 0.001 0.000 0.333 123 F C -1.818 174.029 175.800 0.077 0.000 1.095 123 F CA -1.463 56.593 58.000 0.093 0.000 1.038 123 F CB 1.423 40.467 39.000 0.074 0.000 1.156 123 F HN 0.483 nan 8.300 nan 0.000 0.483 124 P HA 0.357 nan 4.420 nan 0.000 0.281 124 P C -2.778 174.491 177.300 -0.052 0.000 1.281 124 P CA -1.830 61.335 63.100 0.107 0.000 0.811 124 P CB 0.766 32.618 31.700 0.253 0.000 1.154 125 P HA 0.051 nan 4.420 nan 0.000 0.274 125 P C -0.099 177.131 177.300 -0.116 0.000 1.264 125 P CA 0.292 63.169 63.100 -0.372 0.000 0.795 125 P CB 0.105 31.363 31.700 -0.736 0.000 1.064 126 S N -1.999 113.647 115.700 -0.090 0.000 2.568 126 S HA 0.352 4.823 4.470 0.001 0.000 0.302 126 S C 1.189 175.792 174.600 0.006 0.000 1.082 126 S CA 0.035 58.225 58.200 -0.018 0.000 1.009 126 S CB 1.275 64.451 63.200 -0.040 0.000 1.069 126 S HN 0.466 nan 8.310 nan 0.000 0.500 127 S N 1.325 117.046 115.700 0.035 0.000 2.354 127 S HA -0.229 4.242 4.470 0.001 0.000 0.219 127 S C 1.416 176.027 174.600 0.019 0.000 1.035 127 S CA 1.382 59.608 58.200 0.043 0.000 1.037 127 S CB -1.194 62.033 63.200 0.045 0.000 0.956 127 S HN 0.819 nan 8.310 nan 0.000 0.428 128 E N 1.145 121.348 120.200 0.004 0.000 2.114 128 E HA -0.250 4.100 4.350 0.001 0.000 0.199 128 E C 2.224 178.813 176.600 -0.018 0.000 1.008 128 E CA 1.511 57.907 56.400 -0.007 0.000 0.810 128 E CB -0.290 29.400 29.700 -0.017 0.000 0.739 128 E HN 0.762 nan 8.360 nan 0.000 0.456 129 E N 0.500 120.681 120.200 -0.031 0.000 2.267 129 E HA -0.193 4.158 4.350 0.001 0.000 0.197 129 E C 1.967 178.546 176.600 -0.034 0.000 0.998 129 E CA 0.544 56.914 56.400 -0.050 0.000 0.830 129 E CB 0.014 29.665 29.700 -0.082 0.000 0.751 129 E HN 0.272 nan 8.360 nan 0.000 0.491 130 L N 0.424 121.642 121.223 -0.007 0.000 2.217 130 L HA -0.166 4.174 4.340 0.001 0.000 0.211 130 L C 2.508 179.386 176.870 0.013 0.000 1.107 130 L CA 0.324 55.175 54.840 0.017 0.000 0.783 130 L CB -0.504 41.587 42.059 0.054 0.000 0.919 130 L HN 0.082 nan 8.230 nan 0.000 0.442 131 Q N 1.100 120.903 119.800 0.005 0.000 1.985 131 Q HA -0.188 4.152 4.340 0.001 0.000 0.207 131 Q C 2.361 178.359 176.000 -0.003 0.000 0.996 131 Q CA 2.072 57.876 55.803 0.003 0.000 0.851 131 Q CB -0.843 27.894 28.738 -0.002 0.000 0.921 131 Q HN 0.502 nan 8.270 nan 0.000 0.418 132 A N 1.197 124.009 122.820 -0.012 0.000 2.239 132 A HA -0.086 4.235 4.320 0.001 0.000 0.209 132 A C 0.507 178.081 177.584 -0.016 0.000 1.171 132 A CA 0.576 52.603 52.037 -0.016 0.000 0.768 132 A CB -0.575 18.410 19.000 -0.026 0.000 0.790 132 A HN 0.561 nan 8.150 nan 0.000 0.478 133 N N -0.582 118.112 118.700 -0.010 0.000 2.643 133 N HA -0.128 4.612 4.740 0.001 0.000 0.267 133 N C -1.063 174.433 175.510 -0.023 0.000 1.158 133 N CA 1.075 54.123 53.050 -0.005 0.000 0.684 133 N CB -0.948 37.541 38.487 0.003 0.000 0.879 133 N HN 0.672 nan 8.380 nan 0.000 0.553 134 K N 0.497 120.874 120.400 -0.039 0.000 2.477 134 K HA 0.848 5.169 4.320 0.001 0.000 0.255 134 K C -1.035 175.501 176.600 -0.106 0.000 0.952 134 K CA -0.562 55.681 56.287 -0.073 0.000 0.826 134 K CB 2.169 34.619 32.500 -0.083 0.000 1.331 134 K HN 0.346 nan 8.250 nan 0.000 0.437 135 A N 1.077 123.798 122.820 -0.165 0.000 2.459 135 A HA 0.711 5.031 4.320 0.001 0.000 0.296 135 A C -1.239 176.144 177.584 -0.336 0.000 1.039 135 A CA -0.568 51.300 52.037 -0.282 0.000 0.698 135 A CB 1.889 20.694 19.000 -0.326 0.000 1.261 135 A HN 0.482 nan 8.150 nan 0.000 0.405 136 T N 2.491 116.826 114.554 -0.364 0.000 3.172 136 T HA 0.438 4.788 4.350 0.001 0.000 0.320 136 T C -0.946 173.595 174.700 -0.265 0.000 1.085 136 T CA -0.333 61.580 62.100 -0.311 0.000 1.052 136 T CB 0.781 69.520 68.868 -0.214 0.000 1.107 136 T HN 0.525 nan 8.240 nan 0.000 0.458 137 L N 3.147 124.209 121.223 -0.269 0.000 2.260 137 L HA 0.590 4.931 4.340 0.001 0.000 0.289 137 L C -0.221 176.754 176.870 0.175 0.000 1.057 137 L CA -0.877 53.937 54.840 -0.043 0.000 0.811 137 L CB 0.885 42.938 42.059 -0.011 0.000 1.184 137 L HN 0.324 nan 8.230 nan 0.000 0.429 138 V N 2.728 122.834 119.914 0.319 0.000 2.370 138 V HA 0.188 4.309 4.120 0.001 0.000 0.279 138 V C -0.080 176.303 176.094 0.480 0.000 1.029 138 V CA -0.556 62.002 62.300 0.430 0.000 0.870 138 V CB 1.719 33.740 31.823 0.330 0.000 0.984 138 V HN 0.871 nan 8.190 nan 0.000 0.451 139 c N 7.506 126.356 118.600 0.416 0.000 2.239 139 c HA 0.653 5.223 4.570 0.001 0.000 0.325 139 c C -0.187 174.008 174.090 0.174 0.000 1.231 139 c CA -0.628 55.854 56.329 0.255 0.000 1.652 139 c CB -0.282 42.302 42.510 0.124 0.000 2.284 139 c HN 0.802 nan 8.230 nan 0.000 0.499 140 L N 7.933 129.283 121.223 0.212 0.000 2.276 140 L HA 0.674 5.015 4.340 0.001 0.000 0.286 140 L C -0.402 176.544 176.870 0.127 0.000 1.061 140 L CA 0.246 55.203 54.840 0.194 0.000 0.807 140 L CB 0.824 43.056 42.059 0.287 0.000 1.177 140 L HN 0.616 nan 8.230 nan 0.000 0.429 141 I N 4.503 125.158 120.570 0.141 0.000 2.478 141 I HA 0.595 4.766 4.170 0.001 0.000 0.287 141 I C -0.384 175.917 176.117 0.305 0.000 1.042 141 I CA -0.267 61.132 61.300 0.166 0.000 1.067 141 I CB 1.725 39.777 38.000 0.086 0.000 1.233 141 I HN 0.669 nan 8.210 nan 0.000 0.431 142 S N 2.470 118.332 115.700 0.270 0.000 2.671 142 S HA 0.485 4.956 4.470 0.001 0.000 0.277 142 S C -0.543 174.136 174.600 0.131 0.000 1.165 142 S CA -0.736 57.574 58.200 0.183 0.000 0.822 142 S CB 2.078 65.331 63.200 0.088 0.000 1.150 142 S HN 0.718 nan 8.310 nan 0.000 0.479 143 D N 0.099 120.490 120.400 -0.014 0.000 2.837 143 D HA -0.137 4.504 4.640 0.001 0.000 0.230 143 D C -0.352 175.984 176.300 0.059 0.000 1.152 143 D CA 1.503 55.500 54.000 -0.004 0.000 0.736 143 D CB -1.724 39.092 40.800 0.026 0.000 1.084 143 D HN 0.588 nan 8.370 nan 0.000 0.429 144 F N -0.582 119.392 119.950 0.041 0.000 2.470 144 F HA 0.727 5.255 4.527 0.001 0.000 0.329 144 F C -0.689 175.223 175.800 0.187 0.000 1.072 144 F CA -1.468 56.515 58.000 -0.029 0.000 0.989 144 F CB 1.336 40.182 39.000 -0.256 0.000 1.193 144 F HN -0.079 nan 8.300 nan 0.000 0.481 145 Y N 2.643 123.174 120.300 0.385 0.000 2.442 145 Y HA 0.525 5.076 4.550 0.001 0.000 0.330 145 Y C -3.062 173.096 175.900 0.430 0.000 1.100 145 Y CA -2.367 55.939 58.100 0.344 0.000 1.034 145 Y CB 2.422 40.994 38.460 0.186 0.000 1.285 145 Y HN 0.474 nan 8.280 nan 0.000 0.440 146 P HA 0.182 nan 4.420 nan 0.000 0.274 146 P C 0.101 177.307 177.300 -0.157 0.000 1.260 146 P CA 0.114 62.864 63.100 -0.583 0.000 0.793 146 P CB 0.728 32.138 31.700 -0.484 0.000 1.048 147 G N -0.499 107.879 108.800 -0.704 0.000 3.414 147 G HA2 0.362 4.322 3.960 0.001 0.000 0.258 147 G HA3 0.362 4.322 3.960 0.001 0.000 0.258 147 G C -0.072 174.715 174.900 -0.189 0.000 1.348 147 G CA 0.067 44.704 45.100 -0.772 0.000 1.319 147 G HN 0.604 nan 8.290 nan 0.000 0.555 148 A N 0.209 122.983 122.820 -0.076 0.000 2.340 148 A HA 0.753 5.074 4.320 0.001 0.000 0.297 148 A C -0.963 176.539 177.584 -0.135 0.000 1.195 148 A CA -0.406 51.565 52.037 -0.110 0.000 0.769 148 A CB 1.721 20.630 19.000 -0.151 0.000 1.163 148 A HN 0.377 nan 8.150 nan 0.000 0.472 149 V N 1.122 120.943 119.914 -0.156 0.000 3.120 149 V HA 0.757 4.878 4.120 0.001 0.000 0.303 149 V C -0.178 175.838 176.094 -0.130 0.000 1.238 149 V CA -0.348 61.841 62.300 -0.185 0.000 1.008 149 V CB 2.571 34.166 31.823 -0.380 0.000 1.064 149 V HN 1.095 nan 8.190 nan 0.000 0.434 150 T N -0.146 114.345 114.554 -0.105 0.000 2.841 150 T HA 0.820 5.171 4.350 0.001 0.000 0.285 150 T C -0.924 173.736 174.700 -0.066 0.000 0.991 150 T CA -0.625 61.436 62.100 -0.066 0.000 0.966 150 T CB 1.483 70.323 68.868 -0.046 0.000 0.962 150 T HN 0.438 nan 8.240 nan 0.000 0.438 151 V N 2.383 122.271 119.914 -0.043 0.000 2.630 151 V HA 0.923 5.044 4.120 0.001 0.000 0.305 151 V C 0.354 176.461 176.094 0.020 0.000 1.046 151 V CA -0.668 61.603 62.300 -0.048 0.000 0.934 151 V CB 1.398 33.194 31.823 -0.047 0.000 1.003 151 V HN 1.347 nan 8.190 nan 0.000 0.451 152 A N 2.923 125.723 122.820 -0.033 0.000 2.527 152 A HA 0.922 5.243 4.320 0.001 0.000 0.293 152 A C -2.165 175.394 177.584 -0.042 0.000 1.117 152 A CA -0.605 51.477 52.037 0.074 0.000 0.723 152 A CB 1.447 20.471 19.000 0.040 0.000 1.313 152 A HN 0.734 nan 8.150 nan 0.000 0.411 153 W N 0.157 121.471 121.300 0.024 0.000 2.736 153 W HA 0.671 5.332 4.660 0.001 0.000 0.335 153 W C 0.066 176.616 176.519 0.051 0.000 1.059 153 W CA -0.338 57.038 57.345 0.052 0.000 1.226 153 W CB 2.003 31.512 29.460 0.082 0.000 1.416 153 W HN 0.607 nan 8.180 nan 0.000 0.505 154 K N 2.198 122.733 120.400 0.225 0.000 2.464 154 K HA 0.627 4.948 4.320 0.001 0.000 0.252 154 K C -0.399 176.275 176.600 0.124 0.000 1.000 154 K CA -0.491 55.874 56.287 0.131 0.000 0.951 154 K CB 0.711 33.237 32.500 0.043 0.000 1.183 154 K HN 0.537 nan 8.250 nan 0.000 0.445 155 A N 4.490 127.366 122.820 0.092 0.000 2.915 155 A HA 0.137 4.458 4.320 0.001 0.000 0.292 155 A C -0.048 177.447 177.584 -0.149 0.000 1.632 155 A CA 0.267 52.196 52.037 -0.181 0.000 1.337 155 A CB -0.258 18.707 19.000 -0.057 0.000 1.111 155 A HN 0.960 nan 8.150 nan 0.000 0.569 156 D N 1.497 121.778 120.400 -0.199 0.000 2.823 156 D HA -0.199 4.442 4.640 0.001 0.000 0.248 156 D C 0.521 176.796 176.300 -0.041 0.000 1.076 156 D CA 1.337 55.277 54.000 -0.100 0.000 0.760 156 D CB -1.234 39.514 40.800 -0.086 0.000 1.065 156 D HN 1.142 nan 8.370 nan 0.000 0.432 157 S N -1.338 114.349 115.700 -0.022 0.000 2.675 157 S HA -0.307 4.163 4.470 0.001 0.000 0.258 157 S C 0.106 174.707 174.600 0.003 0.000 1.282 157 S CA 2.355 60.550 58.200 -0.009 0.000 1.471 157 S CB -1.292 61.898 63.200 -0.015 0.000 1.848 157 S HN 1.410 nan 8.310 nan 0.000 0.655 158 S N 1.339 117.046 115.700 0.012 0.000 2.478 158 S HA 0.667 5.138 4.470 0.001 0.000 0.312 158 S C -2.392 172.244 174.600 0.060 0.000 1.094 158 S CA -1.177 57.041 58.200 0.030 0.000 1.081 158 S CB 2.125 65.340 63.200 0.025 0.000 1.007 158 S HN 0.277 nan 8.310 nan 0.000 0.475 159 P HA 0.115 nan 4.420 nan 0.000 0.232 159 P C -0.099 177.258 177.300 0.095 0.000 1.738 159 P CA -0.177 62.976 63.100 0.089 0.000 0.948 159 P CB -0.454 31.289 31.700 0.071 0.000 1.943 160 V N 1.249 121.229 119.914 0.111 0.000 2.814 160 V HA -0.106 4.014 4.120 0.001 0.000 0.307 160 V C 1.246 177.398 176.094 0.097 0.000 1.089 160 V CA 0.355 62.724 62.300 0.116 0.000 1.212 160 V CB -0.370 31.560 31.823 0.179 0.000 0.912 160 V HN 0.231 nan 8.190 nan 0.000 0.497 161 K N 3.462 123.908 120.400 0.076 0.000 2.412 161 K HA 0.510 4.831 4.320 0.001 0.000 0.284 161 K C -0.040 176.587 176.600 0.044 0.000 1.046 161 K CA 0.878 57.199 56.287 0.057 0.000 0.999 161 K CB 0.289 32.816 32.500 0.045 0.000 0.941 161 K HN 0.919 nan 8.250 nan 0.000 0.474 162 A N 2.623 125.460 122.820 0.027 0.000 2.733 162 A HA 0.752 5.073 4.320 0.001 0.000 0.299 162 A C -0.569 176.996 177.584 -0.031 0.000 1.252 162 A CA -0.477 51.555 52.037 -0.008 0.000 0.677 162 A CB 0.783 19.768 19.000 -0.025 0.000 1.361 162 A HN 0.643 nan 8.150 nan 0.000 0.528 163 G N 0.150 108.906 108.800 -0.073 0.000 2.716 163 G HA2 0.545 4.506 3.960 0.001 0.000 0.333 163 G HA3 0.545 4.506 3.960 0.001 0.000 0.333 163 G C -0.932 173.893 174.900 -0.125 0.000 1.168 163 G CA -0.115 44.939 45.100 -0.076 0.000 1.064 163 G HN 0.762 nan 8.290 nan 0.000 0.479 164 V N 1.922 121.777 119.914 -0.099 0.000 2.427 164 V HA 0.422 4.543 4.120 0.001 0.000 0.286 164 V C 0.114 176.189 176.094 -0.031 0.000 1.034 164 V CA -0.674 61.549 62.300 -0.128 0.000 0.893 164 V CB 1.791 33.579 31.823 -0.058 0.000 0.982 164 V HN 0.792 nan 8.190 nan 0.000 0.452 165 E N 2.804 123.005 120.200 0.002 0.000 2.489 165 E HA 0.273 4.624 4.350 0.001 0.000 0.232 165 E C -0.723 175.914 176.600 0.062 0.000 0.990 165 E CA -0.464 55.981 56.400 0.076 0.000 0.768 165 E CB 0.764 30.552 29.700 0.147 0.000 1.270 165 E HN 0.716 nan 8.360 nan 0.000 0.423 166 T N 3.470 118.036 114.554 0.020 0.000 2.738 166 T HA 0.060 4.410 4.350 0.001 0.000 0.293 166 T C 0.521 175.240 174.700 0.032 0.000 0.913 166 T CA -0.171 61.917 62.100 -0.019 0.000 1.103 166 T CB 0.420 69.296 68.868 0.014 0.000 0.880 166 T HN 0.535 nan 8.240 nan 0.000 0.526 167 T N 1.050 115.627 114.554 0.039 0.000 2.788 167 T HA 0.073 4.424 4.350 0.001 0.000 0.333 167 T C 0.908 175.669 174.700 0.102 0.000 1.090 167 T CA -0.792 61.382 62.100 0.123 0.000 1.094 167 T CB -0.032 68.947 68.868 0.184 0.000 0.999 167 T HN 0.630 nan 8.240 nan 0.000 0.549 168 T N 0.220 114.838 114.554 0.106 0.000 2.848 168 T HA 0.323 4.674 4.350 0.001 0.000 0.283 168 T C -1.827 172.947 174.700 0.125 0.000 0.919 168 T CA -1.527 60.633 62.100 0.100 0.000 1.071 168 T CB -0.672 68.245 68.868 0.082 0.000 0.912 168 T HN 0.690 nan 8.240 nan 0.000 0.570 169 P HA 0.066 nan 4.420 nan 0.000 0.267 169 P C -0.280 177.144 177.300 0.206 0.000 1.175 169 P CA 0.018 63.260 63.100 0.235 0.000 0.763 169 P CB 0.565 32.453 31.700 0.314 0.000 0.795 170 S N 0.177 115.973 115.700 0.160 0.000 2.595 170 S HA 0.428 4.899 4.470 0.001 0.000 0.281 170 S C -0.962 173.482 174.600 -0.259 0.000 1.117 170 S CA -0.939 57.256 58.200 -0.008 0.000 0.873 170 S CB 1.513 64.705 63.200 -0.014 0.000 1.108 170 S HN 0.535 nan 8.310 nan 0.000 0.477 171 K N 2.329 122.444 120.400 -0.475 0.000 2.185 171 K HA 0.399 4.719 4.320 0.001 0.000 0.269 171 K C -0.185 176.195 176.600 -0.365 0.000 0.987 171 K CA -0.412 55.425 56.287 -0.750 0.000 0.865 171 K CB 0.797 32.811 32.500 -0.810 0.000 1.090 171 K HN 0.710 nan 8.250 nan 0.000 0.450 172 Q N 0.707 120.325 119.800 -0.304 0.000 2.189 172 Q HA 0.078 4.419 4.340 0.001 0.000 0.193 172 Q C 1.380 177.289 176.000 -0.151 0.000 1.034 172 Q CA -0.227 55.470 55.803 -0.177 0.000 1.062 172 Q CB 0.828 29.485 28.738 -0.135 0.000 1.118 172 Q HN 0.851 nan 8.270 nan 0.000 0.569 173 S N 0.351 115.987 115.700 -0.107 0.000 2.368 173 S HA -0.186 4.285 4.470 0.001 0.000 0.224 173 S C 1.215 175.766 174.600 -0.082 0.000 1.029 173 S CA 1.569 59.712 58.200 -0.095 0.000 0.988 173 S CB -0.615 62.543 63.200 -0.070 0.000 0.838 173 S HN 0.757 nan 8.310 nan 0.000 0.462 174 N N 2.466 121.125 118.700 -0.068 0.000 2.567 174 N HA 0.025 4.766 4.740 0.001 0.000 0.195 174 N C 0.458 175.945 175.510 -0.039 0.000 1.242 174 N CA 0.692 53.713 53.050 -0.048 0.000 0.884 174 N CB -0.787 37.678 38.487 -0.037 0.000 1.007 174 N HN 0.514 nan 8.380 nan 0.000 0.450 175 N N -1.050 117.616 118.700 -0.057 0.000 1.910 175 N HA -0.229 4.512 4.740 0.001 0.000 0.214 175 N C -0.667 174.861 175.510 0.030 0.000 1.113 175 N CA 1.644 54.685 53.050 -0.014 0.000 3.595 175 N CB -1.100 37.410 38.487 0.037 0.000 0.733 175 N HN 0.475 nan 8.380 nan 0.000 0.352 176 K N 1.231 121.659 120.400 0.046 0.000 2.485 176 K HA 0.074 4.394 4.320 0.001 0.000 0.277 176 K C 0.289 176.810 176.600 -0.131 0.000 0.990 176 K CA 0.405 56.738 56.287 0.077 0.000 0.994 176 K CB 0.187 32.697 32.500 0.016 0.000 0.906 176 K HN 0.195 nan 8.250 nan 0.000 0.488 177 Y N 0.174 120.154 120.300 -0.533 0.000 2.240 177 Y HA 0.327 4.878 4.550 0.001 0.000 0.341 177 Y C 0.488 175.717 175.900 -1.117 0.000 1.326 177 Y CA -0.512 57.127 58.100 -0.768 0.000 1.569 177 Y CB 1.083 39.083 38.460 -0.768 0.000 1.426 177 Y HN 0.599 nan 8.280 nan 0.000 0.587 178 A N 0.322 122.879 122.820 -0.438 0.000 2.500 178 A HA 0.719 5.040 4.320 0.001 0.000 0.291 178 A C -1.352 176.377 177.584 0.242 0.000 1.048 178 A CA -0.044 51.962 52.037 -0.052 0.000 0.791 178 A CB 0.383 19.358 19.000 -0.042 0.000 1.309 178 A HN 0.840 nan 8.150 nan 0.000 0.397 179 A N 1.130 124.233 122.820 0.471 0.000 2.464 179 A HA 1.040 5.361 4.320 0.001 0.000 0.268 179 A C 0.062 177.745 177.584 0.166 0.000 1.244 179 A CA -0.338 51.870 52.037 0.286 0.000 0.871 179 A CB 1.382 20.553 19.000 0.285 0.000 1.400 179 A HN 1.588 nan 8.150 nan 0.000 0.455 180 S N -1.570 114.156 115.700 0.043 0.000 2.615 180 S HA 0.722 5.193 4.470 0.001 0.000 0.269 180 S C -0.956 173.445 174.600 -0.332 0.000 1.161 180 S CA -0.399 57.749 58.200 -0.086 0.000 0.817 180 S CB 1.650 64.830 63.200 -0.033 0.000 1.131 180 S HN 1.096 nan 8.310 nan 0.000 0.467 181 S N 0.423 115.890 115.700 -0.387 0.000 2.547 181 S HA 0.789 5.259 4.470 0.001 0.000 0.281 181 S C -2.186 172.194 174.600 -0.367 0.000 1.118 181 S CA -0.474 57.536 58.200 -0.317 0.000 0.947 181 S CB 0.512 63.870 63.200 0.263 0.000 1.053 181 S HN 0.498 nan 8.310 nan 0.000 0.482 182 Y N 2.672 123.014 120.300 0.070 0.000 2.409 182 Y HA 0.700 5.251 4.550 0.001 0.000 0.343 182 Y C -0.415 175.213 175.900 -0.453 0.000 0.973 182 Y CA -1.157 56.855 58.100 -0.146 0.000 1.064 182 Y CB 1.460 39.856 38.460 -0.107 0.000 1.207 182 Y HN 0.477 nan 8.280 nan 0.000 0.452 183 L N 2.688 123.564 121.223 -0.579 0.000 2.433 183 L HA 0.520 4.861 4.340 0.001 0.000 0.256 183 L C -0.465 176.116 176.870 -0.482 0.000 1.063 183 L CA -0.133 54.265 54.840 -0.737 0.000 0.922 183 L CB 0.471 41.709 42.059 -1.368 0.000 1.238 183 L HN 0.617 nan 8.230 nan 0.000 0.466 184 S N 2.832 118.351 115.700 -0.302 0.000 2.566 184 S HA 0.457 4.928 4.470 0.001 0.000 0.280 184 S C -0.109 174.324 174.600 -0.277 0.000 1.343 184 S CA 0.098 58.145 58.200 -0.255 0.000 1.036 184 S CB 0.892 63.988 63.200 -0.173 0.000 0.866 184 S HN 0.484 nan 8.310 nan 0.000 0.526 185 L N 0.817 121.882 121.223 -0.263 0.000 2.357 185 L HA 0.620 4.961 4.340 0.001 0.000 0.244 185 L C -0.023 176.775 176.870 -0.120 0.000 1.115 185 L CA -0.399 54.307 54.840 -0.223 0.000 0.919 185 L CB 1.887 43.740 42.059 -0.343 0.000 1.532 185 L HN 0.828 nan 8.230 nan 0.000 0.416 186 T N -2.615 111.913 114.554 -0.043 0.000 2.910 186 T HA 0.566 4.917 4.350 0.001 0.000 0.287 186 T C -2.346 172.406 174.700 0.087 0.000 1.050 186 T CA -1.513 60.594 62.100 0.013 0.000 1.011 186 T CB 1.585 70.468 68.868 0.024 0.000 1.195 186 T HN 0.430 nan 8.240 nan 0.000 0.540 187 P HA -0.188 nan 4.420 nan 0.000 0.199 187 P C 1.211 178.600 177.300 0.148 0.000 1.085 187 P CA 1.738 64.915 63.100 0.127 0.000 0.924 187 P CB -0.131 31.618 31.700 0.081 0.000 0.736 188 E N -0.374 119.888 120.200 0.104 0.000 2.333 188 E HA -0.219 4.132 4.350 0.001 0.000 0.200 188 E C 2.099 178.785 176.600 0.144 0.000 1.010 188 E CA 1.318 57.777 56.400 0.099 0.000 0.841 188 E CB -1.290 28.454 29.700 0.073 0.000 0.757 188 E HN 0.259 nan 8.360 nan 0.000 0.508 189 Q N -1.024 118.878 119.800 0.169 0.000 2.187 189 Q HA -0.035 4.305 4.340 0.001 0.000 0.199 189 Q C 1.275 177.476 176.000 0.334 0.000 0.957 189 Q CA 1.132 57.067 55.803 0.221 0.000 0.857 189 Q CB -0.353 28.464 28.738 0.133 0.000 0.929 189 Q HN 0.613 nan 8.270 nan 0.000 0.453 190 W N 1.622 122.969 121.300 0.078 0.000 2.770 190 W HA 0.023 4.684 4.660 0.001 0.000 0.256 190 W C 1.274 177.902 176.519 0.182 0.000 1.291 190 W CA 0.735 58.134 57.345 0.090 0.000 1.396 190 W CB 0.318 29.744 29.460 -0.056 0.000 1.114 190 W HN 0.013 nan 8.180 nan 0.000 0.637 191 K N -0.124 120.308 120.400 0.054 0.000 2.137 191 K HA -0.058 4.263 4.320 0.001 0.000 0.202 191 K C 2.406 179.010 176.600 0.008 0.000 1.052 191 K CA 1.459 57.688 56.287 -0.097 0.000 0.961 191 K CB -0.430 32.046 32.500 -0.039 0.000 0.741 191 K HN 0.087 nan 8.250 nan 0.000 0.452 192 S N 1.159 116.940 115.700 0.135 0.000 2.361 192 S HA -0.157 4.314 4.470 0.001 0.000 0.214 192 S C 0.720 175.402 174.600 0.136 0.000 1.034 192 S CA 0.671 58.957 58.200 0.143 0.000 1.025 192 S CB -0.908 62.426 63.200 0.222 0.000 0.996 192 S HN 0.254 nan 8.310 nan 0.000 0.422 193 H N 2.168 121.299 119.070 0.102 0.000 3.253 193 H HA 0.368 4.925 4.556 0.001 0.000 0.250 193 H C 1.172 176.498 175.328 -0.003 0.000 1.051 193 H CA -0.001 56.050 56.048 0.006 0.000 1.458 193 H CB 0.162 29.841 29.762 -0.138 0.000 1.549 193 H HN 0.219 nan 8.280 nan 0.000 0.506 194 R N 1.072 121.587 120.500 0.026 0.000 2.228 194 R HA -0.138 4.202 4.340 0.001 0.000 0.259 194 R C 0.100 176.425 176.300 0.042 0.000 1.183 194 R CA 1.435 57.539 56.100 0.007 0.000 1.002 194 R CB 0.104 30.391 30.300 -0.022 0.000 0.879 194 R HN 0.510 nan 8.270 nan 0.000 0.467 195 S N -1.772 113.960 115.700 0.053 0.000 2.586 195 S HA 0.325 4.796 4.470 0.001 0.000 0.296 195 S C -1.561 173.086 174.600 0.077 0.000 1.120 195 S CA -0.915 57.361 58.200 0.127 0.000 0.927 195 S CB 0.164 63.412 63.200 0.081 0.000 1.114 195 S HN 0.132 nan 8.310 nan 0.000 0.453 196 Y N 2.125 122.588 120.300 0.271 0.000 2.432 196 Y HA 0.751 5.302 4.550 0.001 0.000 0.322 196 Y C 0.969 177.012 175.900 0.239 0.000 1.246 196 Y CA -0.004 58.280 58.100 0.307 0.000 1.268 196 Y CB 2.021 40.722 38.460 0.401 0.000 1.276 196 Y HN 0.708 nan 8.280 nan 0.000 0.499 197 S N -0.228 115.687 115.700 0.358 0.000 2.596 197 S HA 0.470 4.940 4.470 0.001 0.000 0.270 197 S C -1.667 172.712 174.600 -0.369 0.000 1.155 197 S CA -0.818 57.408 58.200 0.042 0.000 0.827 197 S CB 1.615 64.812 63.200 -0.005 0.000 1.130 197 S HN 0.766 nan 8.310 nan 0.000 0.467 198 c N 1.139 119.372 118.600 -0.611 0.000 2.529 198 c HA 0.811 5.382 4.570 0.001 0.000 0.329 198 c C -0.916 172.860 174.090 -0.524 0.000 1.194 198 c CA -0.067 55.648 56.329 -1.023 0.000 1.779 198 c CB 1.225 43.185 42.510 -0.917 0.000 2.322 198 c HN 0.959 nan 8.230 nan 0.000 0.500 199 Q N 3.532 123.045 119.800 -0.478 0.000 2.786 199 Q HA 0.457 4.798 4.340 0.001 0.000 0.240 199 Q C -1.680 174.203 176.000 -0.196 0.000 0.928 199 Q CA -0.256 55.395 55.803 -0.253 0.000 0.721 199 Q CB 1.341 29.976 28.738 -0.173 0.000 1.318 199 Q HN 0.703 nan 8.270 nan 0.000 0.474 200 V N 3.146 122.956 119.914 -0.173 0.000 2.389 200 V HA 0.271 4.392 4.120 0.001 0.000 0.264 200 V C 0.177 176.212 176.094 -0.098 0.000 1.049 200 V CA -0.060 62.153 62.300 -0.145 0.000 0.932 200 V CB 1.215 32.943 31.823 -0.158 0.000 1.011 200 V HN 0.675 nan 8.190 nan 0.000 0.475 201 T N 4.832 119.335 114.554 -0.084 0.000 2.811 201 T HA 0.226 4.576 4.350 0.001 0.000 0.309 201 T C -0.286 174.391 174.700 -0.037 0.000 1.005 201 T CA -0.052 62.016 62.100 -0.054 0.000 0.955 201 T CB -0.344 68.490 68.868 -0.057 0.000 0.970 201 T HN 0.718 nan 8.240 nan 0.000 0.496 202 H N 3.314 122.308 119.070 -0.126 0.000 2.690 202 H HA 0.271 4.828 4.556 0.001 0.000 0.280 202 H C -0.114 175.168 175.328 -0.076 0.000 1.138 202 H CA -0.466 55.503 56.048 -0.132 0.000 1.241 202 H CB -0.074 29.609 29.762 -0.131 0.000 1.394 202 H HN 0.695 nan 8.280 nan 0.000 0.489 203 E N 3.427 123.437 120.200 -0.317 0.000 2.708 203 E HA -0.222 4.129 4.350 0.001 0.000 0.150 203 E C 0.870 177.399 176.600 -0.117 0.000 1.853 203 E CA 0.653 56.904 56.400 -0.247 0.000 0.643 203 E CB -1.153 28.339 29.700 -0.346 0.000 1.078 203 E HN 1.164 nan 8.360 nan 0.000 0.345 204 G N 0.987 109.739 108.800 -0.081 0.000 2.258 204 G HA2 -0.374 3.587 3.960 0.001 0.000 0.274 204 G HA3 -0.374 3.587 3.960 0.001 0.000 0.274 204 G C 0.067 174.950 174.900 -0.027 0.000 1.021 204 G CA 0.797 45.869 45.100 -0.047 0.000 0.798 204 G HN 0.688 nan 8.290 nan 0.000 0.507 205 S N -1.398 114.290 115.700 -0.020 0.000 2.569 205 S HA 0.853 5.324 4.470 0.001 0.000 0.280 205 S C -0.464 174.135 174.600 -0.003 0.000 1.111 205 S CA 0.358 58.560 58.200 0.003 0.000 0.887 205 S CB 2.106 65.330 63.200 0.040 0.000 1.095 205 S HN 0.669 nan 8.310 nan 0.000 0.476 206 T N 2.562 117.109 114.554 -0.011 0.000 3.109 206 T HA 0.516 4.867 4.350 0.001 0.000 0.311 206 T C -1.345 173.334 174.700 -0.035 0.000 1.011 206 T CA -0.460 61.623 62.100 -0.029 0.000 1.026 206 T CB 1.318 70.165 68.868 -0.035 0.000 1.047 206 T HN 0.468 nan 8.240 nan 0.000 0.448 207 V N 2.778 122.661 119.914 -0.051 0.000 2.628 207 V HA 0.580 4.701 4.120 0.001 0.000 0.306 207 V C -0.004 176.040 176.094 -0.083 0.000 1.045 207 V CA -0.899 61.367 62.300 -0.057 0.000 0.905 207 V CB 2.128 33.918 31.823 -0.054 0.000 0.997 207 V HN 0.814 nan 8.190 nan 0.000 0.436 208 E N 2.428 122.581 120.200 -0.079 0.000 2.249 208 E HA 0.669 5.020 4.350 0.001 0.000 0.263 208 E C -1.193 175.349 176.600 -0.098 0.000 0.950 208 E CA -0.992 55.347 56.400 -0.100 0.000 0.827 208 E CB 1.844 31.497 29.700 -0.077 0.000 1.220 208 E HN 0.403 nan 8.360 nan 0.000 0.411 209 K N 1.515 121.842 120.400 -0.122 0.000 2.588 209 K HA 0.253 4.573 4.320 0.001 0.000 0.250 209 K C -1.150 175.400 176.600 -0.084 0.000 0.972 209 K CA -0.506 55.720 56.287 -0.101 0.000 0.821 209 K CB 1.770 34.197 32.500 -0.121 0.000 1.249 209 K HN 0.720 nan 8.250 nan 0.000 0.442 210 T N -1.546 112.991 114.554 -0.028 0.000 2.855 210 T HA 0.716 5.066 4.350 0.001 0.000 0.281 210 T C -0.304 174.437 174.700 0.068 0.000 1.007 210 T CA -0.776 61.341 62.100 0.028 0.000 1.009 210 T CB 1.607 70.494 68.868 0.031 0.000 0.983 210 T HN 0.095 nan 8.240 nan 0.000 0.455 211 V N 1.925 121.930 119.914 0.152 0.000 2.525 211 V HA 0.725 4.846 4.120 0.001 0.000 0.299 211 V C 0.043 176.304 176.094 0.278 0.000 1.034 211 V CA -0.959 61.456 62.300 0.192 0.000 0.863 211 V CB 1.483 33.435 31.823 0.216 0.000 0.999 211 V HN 1.327 nan 8.190 nan 0.000 0.423 212 A N 6.940 129.886 122.820 0.209 0.000 2.290 212 A HA 0.888 5.208 4.320 0.001 0.000 0.310 212 A C -2.589 175.099 177.584 0.173 0.000 1.202 212 A CA -1.607 50.541 52.037 0.185 0.000 0.837 212 A CB 0.579 19.632 19.000 0.088 0.000 1.139 212 A HN 0.647 nan 8.150 nan 0.000 0.509 213 P HA 0.358 nan 4.420 nan 0.000 0.266 213 P C 0.083 177.239 177.300 -0.240 0.000 1.195 213 P CA 0.473 63.339 63.100 -0.390 0.000 0.768 213 P CB 0.934 31.962 31.700 -1.119 0.000 0.838 214 T N 0.550 114.999 114.554 -0.175 0.000 2.661 214 T HA 0.326 4.677 4.350 0.001 0.000 0.303 214 T C -1.835 172.857 174.700 -0.014 0.000 1.658 214 T CA -0.555 61.499 62.100 -0.077 0.000 0.974 214 T CB 0.697 69.560 68.868 -0.009 0.000 1.857 214 T HN 0.456 nan 8.240 nan 0.000 0.475 215 E N 0.569 120.769 120.200 0.000 0.000 3.653 215 E HA 0.360 4.711 4.350 0.001 0.000 0.275 215 E C -1.155 175.455 176.600 0.018 0.000 1.139 215 E CA -0.180 56.233 56.400 0.021 0.000 1.227 215 E CB -0.368 29.338 29.700 0.010 0.000 1.277 215 E HN 0.881 nan 8.360 nan 0.000 0.394 216 C N 0.864 120.178 119.300 0.024 0.000 4.234 216 C HA -0.146 4.315 4.460 0.001 0.000 0.308 216 C C 0.664 175.659 174.990 0.009 0.000 1.286 216 C CA 1.199 60.229 59.018 0.020 0.000 2.102 216 C CB -2.715 25.038 27.740 0.020 0.000 1.311 216 C HN 0.603 nan 8.230 nan 0.000 0.689 217 S N 0.000 115.703 115.700 0.005 0.000 2.498 217 S HA 0.000 4.471 4.470 0.001 0.000 0.327 217 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 217 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517