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 3mls_1_O DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.624 174.600 0.040 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.223 63.200 0.039 0.000 0.593 2 Y N 0.907 121.206 120.300 -0.003 0.000 2.387 2 Y HA 0.830 5.380 4.550 -0.000 0.000 0.336 2 Y C -0.337 175.560 175.900 -0.004 0.000 1.067 2 Y CA -1.147 56.953 58.100 -0.001 0.000 1.114 2 Y CB 0.497 38.958 38.460 0.002 0.000 1.208 2 Y HN -0.110 nan 8.280 nan 0.000 0.458 3 D N 3.219 123.662 120.400 0.071 0.000 2.377 3 D HA 0.318 4.957 4.640 -0.000 0.000 0.245 3 D C -0.597 175.743 176.300 0.067 0.000 1.196 3 D CA -0.096 53.907 54.000 0.006 0.000 0.962 3 D CB 1.433 42.257 40.800 0.041 0.000 1.127 3 D HN 0.590 nan 8.370 nan 0.000 0.471 4 L N 0.853 122.088 121.223 0.019 0.000 2.343 4 L HA 0.268 4.607 4.340 -0.000 0.000 0.278 4 L C -0.272 176.634 176.870 0.059 0.000 0.996 4 L CA -0.462 54.407 54.840 0.048 0.000 0.831 4 L CB 1.814 43.866 42.059 -0.012 0.000 1.232 4 L HN 0.135 nan 8.230 nan 0.000 0.413 5 T N 3.130 117.729 114.554 0.075 0.000 2.772 5 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 5 T C -0.462 174.291 174.700 0.088 0.000 0.994 5 T CA -0.576 61.569 62.100 0.075 0.000 0.951 5 T CB 1.207 70.116 68.868 0.069 0.000 0.933 5 T HN 0.592 nan 8.240 nan 0.000 0.447 6 Q N 2.998 122.855 119.800 0.095 0.000 2.394 6 Q HA 0.624 4.964 4.340 -0.000 0.000 0.273 6 Q C -2.982 173.073 176.000 0.091 0.000 1.089 6 Q CA -2.654 53.221 55.803 0.120 0.000 0.812 6 Q CB 1.887 30.725 28.738 0.167 0.000 1.353 6 Q HN 0.242 nan 8.270 nan 0.000 0.438 7 P HA 0.065 nan 4.420 nan 0.000 0.267 7 P C -1.999 175.327 177.300 0.044 0.000 1.205 7 P CA -0.979 62.152 63.100 0.053 0.000 0.765 7 P CB 0.873 32.598 31.700 0.041 0.000 0.828 8 P HA -0.100 nan 4.420 nan 0.000 0.222 8 P C 0.677 177.985 177.300 0.014 0.000 1.147 8 P CA 1.114 64.228 63.100 0.023 0.000 0.790 8 P CB 0.476 32.189 31.700 0.021 0.000 0.780 12 S N 2.501 118.187 115.700 -0.024 0.000 2.513 12 S HA 0.944 5.414 4.470 -0.000 0.000 0.299 12 S C -0.744 173.848 174.600 -0.013 0.000 1.087 12 S CA -0.671 57.519 58.200 -0.017 0.000 1.012 12 S CB 2.207 65.393 63.200 -0.023 0.000 1.044 12 S HN 0.628 nan 8.310 nan 0.000 0.485 13 V N 1.453 121.366 119.914 -0.000 0.000 3.216 13 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 13 V C -0.681 175.426 176.094 0.021 0.000 1.286 13 V CA -0.651 61.650 62.300 0.000 0.000 1.048 13 V CB 2.783 34.595 31.823 -0.018 0.000 1.081 13 V HN 0.853 nan 8.190 nan 0.000 0.442 14 S N 2.449 118.161 115.700 0.019 0.000 2.608 14 S HA 0.592 5.062 4.470 -0.000 0.000 0.291 14 S C -2.742 171.871 174.600 0.023 0.000 1.146 14 S CA -1.159 57.059 58.200 0.032 0.000 1.043 14 S CB 1.769 64.986 63.200 0.029 0.000 1.037 14 S HN 0.588 nan 8.310 nan 0.000 0.520 15 P HA 0.094 nan 4.420 nan 0.000 0.261 15 P C 0.908 178.213 177.300 0.008 0.000 1.173 15 P CA 1.330 64.442 63.100 0.019 0.000 0.760 15 P CB 0.032 31.744 31.700 0.021 0.000 0.783 16 G N 1.329 110.130 108.800 0.002 0.000 2.225 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 16 G C 0.279 175.173 174.900 -0.010 0.000 0.988 16 G CA -0.336 44.761 45.100 -0.005 0.000 0.625 16 G HN 0.534 nan 8.290 nan 0.000 0.527 17 Q N 0.566 120.360 119.800 -0.010 0.000 2.382 17 Q HA 0.454 4.793 4.340 -0.000 0.000 0.229 17 Q C -0.099 175.884 176.000 -0.028 0.000 1.006 17 Q CA 0.420 56.214 55.803 -0.016 0.000 0.916 17 Q CB 0.663 29.393 28.738 -0.012 0.000 1.235 17 Q HN 0.235 nan 8.270 nan 0.000 0.512 18 T N 1.135 115.668 114.554 -0.035 0.000 2.744 18 T HA 0.483 4.832 4.350 -0.000 0.000 0.291 18 T C -0.483 174.179 174.700 -0.064 0.000 0.957 18 T CA -0.439 61.631 62.100 -0.050 0.000 1.002 18 T CB 0.807 69.647 68.868 -0.047 0.000 0.919 18 T HN 0.561 nan 8.240 nan 0.000 0.468 19 A N 2.962 125.727 122.820 -0.091 0.000 2.306 19 A HA 0.725 5.045 4.320 -0.000 0.000 0.314 19 A C 0.219 177.714 177.584 -0.148 0.000 1.164 19 A CA -0.641 51.326 52.037 -0.117 0.000 0.822 19 A CB 0.945 19.857 19.000 -0.148 0.000 1.130 19 A HN 0.647 nan 8.150 nan 0.000 0.496 20 S N 1.435 117.057 115.700 -0.130 0.000 2.552 20 S HA 0.621 5.091 4.470 -0.000 0.000 0.314 20 S C -1.154 173.370 174.600 -0.126 0.000 1.099 20 S CA -0.401 57.721 58.200 -0.129 0.000 1.070 20 S CB 0.010 63.166 63.200 -0.074 0.000 0.998 20 S HN 0.472 nan 8.310 nan 0.000 0.474 21 I N 4.625 125.088 120.570 -0.178 0.000 2.382 21 I HA 0.341 4.510 4.170 -0.000 0.000 0.285 21 I C 0.397 176.550 176.117 0.059 0.000 1.007 21 I CA 0.018 61.262 61.300 -0.093 0.000 1.142 21 I CB 1.788 39.676 38.000 -0.186 0.000 1.289 21 I HN 0.662 nan 8.210 nan 0.000 0.453 22 S N 4.481 120.274 115.700 0.154 0.000 2.672 22 S HA 0.736 5.206 4.470 -0.000 0.000 0.276 22 S C -0.424 174.382 174.600 0.343 0.000 1.207 22 S CA -0.674 57.672 58.200 0.243 0.000 1.002 22 S CB 1.843 65.126 63.200 0.138 0.000 0.998 22 S HN 0.717 nan 8.310 nan 0.000 0.542 23 c N 1.904 120.691 118.600 0.311 0.000 2.716 23 c HA 0.733 5.303 4.570 -0.000 0.000 0.366 23 c C -0.729 173.438 174.090 0.129 0.000 1.073 23 c CA -0.224 56.214 56.329 0.181 0.000 1.260 23 c CB 0.364 42.888 42.510 0.022 0.000 1.755 23 c HN 0.942 nan 8.230 nan 0.000 0.475 24 S N 3.106 118.868 115.700 0.103 0.000 2.503 24 S HA 0.946 5.416 4.470 -0.000 0.000 0.301 24 S C -0.119 174.545 174.600 0.106 0.000 1.087 24 S CA -0.399 57.858 58.200 0.094 0.000 1.042 24 S CB 1.843 65.092 63.200 0.081 0.000 1.043 24 S HN 1.287 nan 8.310 nan 0.000 0.489 25 G N 0.240 109.105 108.800 0.108 0.000 2.746 25 G HA2 0.370 4.330 3.960 -0.000 0.000 0.297 25 G HA3 0.370 4.330 3.960 -0.000 0.000 0.297 25 G C -0.133 174.767 174.900 -0.001 0.000 1.426 25 G CA -0.510 44.689 45.100 0.165 0.000 0.989 25 G HN 0.632 nan 8.290 nan 0.000 0.520 26 D N 0.247 120.614 120.400 -0.056 0.000 2.309 26 D HA -0.070 4.569 4.640 -0.000 0.000 0.212 26 D C 1.279 177.374 176.300 -0.341 0.000 0.968 26 D CA 0.776 54.678 54.000 -0.163 0.000 0.882 26 D CB 0.347 41.089 40.800 -0.097 0.000 0.918 26 D HN 0.297 nan 8.370 nan 0.000 0.503 27 K N 0.052 120.029 120.400 -0.706 0.000 2.358 27 K HA 0.148 4.468 4.320 -0.000 0.000 0.200 27 K C 1.876 178.292 176.600 -0.307 0.000 1.030 27 K CA -0.210 55.700 56.287 -0.629 0.000 1.097 27 K CB 0.709 32.565 32.500 -1.073 0.000 0.862 27 K HN 0.229 nan 8.250 nan 0.000 0.534 28 L N 1.883 123.003 121.223 -0.172 0.000 2.450 28 L HA -0.193 4.147 4.340 -0.000 0.000 0.224 28 L C 1.395 178.257 176.870 -0.013 0.000 1.149 28 L CA 1.103 55.933 54.840 -0.017 0.000 0.816 28 L CB -0.637 41.451 42.059 0.048 0.000 0.932 28 L HN 0.182 nan 8.230 nan 0.000 0.449 29 D N -0.589 119.781 120.400 -0.050 0.000 2.350 29 D HA -0.181 4.458 4.640 -0.000 0.000 0.216 29 D C 0.872 177.149 176.300 -0.038 0.000 0.968 29 D CA 0.949 54.932 54.000 -0.029 0.000 0.894 29 D CB -0.237 40.541 40.800 -0.037 0.000 0.909 29 D HN 0.546 nan 8.370 nan 0.000 0.520 30 D N -1.254 119.106 120.400 -0.066 0.000 2.672 30 D HA 0.050 4.690 4.640 -0.000 0.000 0.287 30 D C -0.381 175.838 176.300 -0.136 0.000 1.559 30 D CA -0.450 53.493 54.000 -0.095 0.000 0.796 30 D CB 0.066 40.810 40.800 -0.092 0.000 1.181 30 D HN -0.176 nan 8.370 nan 0.000 0.458 31 K N 1.047 121.401 120.400 -0.076 0.000 2.426 31 K HA 0.280 4.600 4.320 -0.000 0.000 0.254 31 K C -0.782 175.858 176.600 0.067 0.000 0.936 31 K CA -0.710 55.558 56.287 -0.032 0.000 0.801 31 K CB 1.457 34.011 32.500 0.091 0.000 1.139 31 K HN -0.061 nan 8.250 nan 0.000 0.424 32 Y N 0.801 121.166 120.300 0.108 0.000 2.597 32 Y HA 0.085 4.635 4.550 -0.001 0.000 0.336 32 Y C 1.068 177.044 175.900 0.127 0.000 1.216 32 Y CA -0.507 57.660 58.100 0.112 0.000 1.463 32 Y CB 0.382 38.902 38.460 0.099 0.000 1.303 32 Y HN 0.267 nan 8.280 nan 0.000 0.576 33 V N -0.159 119.916 119.914 0.269 0.000 2.815 33 V HA 0.879 4.999 4.120 -0.000 0.000 0.314 33 V C -0.390 175.763 176.094 0.097 0.000 1.064 33 V CA -0.603 61.764 62.300 0.112 0.000 0.952 33 V CB 2.173 33.975 31.823 -0.036 0.000 1.020 33 V HN 0.681 nan 8.190 nan 0.000 0.439 34 S N 2.240 117.950 115.700 0.016 0.000 2.634 34 S HA 0.812 5.282 4.470 -0.000 0.000 0.296 34 S C -1.672 172.916 174.600 -0.020 0.000 1.104 34 S CA -0.410 57.844 58.200 0.091 0.000 0.920 34 S CB 1.668 64.965 63.200 0.163 0.000 1.111 34 S HN 0.848 nan 8.310 nan 0.000 0.493 35 W N 0.961 122.265 121.300 0.006 0.000 2.819 35 W HA 0.649 5.309 4.660 -0.000 0.000 0.337 35 W C -1.441 175.043 176.519 -0.059 0.000 1.077 35 W CA -0.487 56.939 57.345 0.134 0.000 1.226 35 W CB 0.910 30.474 29.460 0.174 0.000 1.419 35 W HN 0.526 nan 8.180 nan 0.000 0.502 36 Y N 1.576 122.199 120.300 0.538 0.000 2.499 36 Y HA 0.449 4.999 4.550 -0.000 0.000 0.347 36 Y C -0.841 175.277 175.900 0.363 0.000 0.987 36 Y CA -1.609 56.732 58.100 0.401 0.000 1.044 36 Y CB 1.681 40.340 38.460 0.333 0.000 1.245 36 Y HN 0.349 nan 8.280 nan 0.000 0.461 37 Y N 2.558 122.981 120.300 0.203 0.000 2.393 37 Y HA 0.561 5.111 4.550 -0.000 0.000 0.341 37 Y C -0.980 174.925 175.900 0.009 0.000 0.988 37 Y CA -0.917 57.121 58.100 -0.103 0.000 1.078 37 Y CB 1.604 39.913 38.460 -0.252 0.000 1.203 37 Y HN 0.668 nan 8.280 nan 0.000 0.453 38 Q N 6.412 125.754 119.800 -0.764 0.000 2.305 38 Q HA 0.399 4.738 4.340 -0.000 0.000 0.271 38 Q C -1.558 173.983 176.000 -0.766 0.000 1.046 38 Q CA -1.019 54.452 55.803 -0.552 0.000 0.798 38 Q CB 1.787 30.451 28.738 -0.123 0.000 1.286 38 Q HN 0.885 nan 8.270 nan 0.000 0.435 39 R N 4.030 124.208 120.500 -0.537 0.000 2.428 39 R HA 0.472 4.812 4.340 -0.000 0.000 0.294 39 R C -2.267 173.953 176.300 -0.134 0.000 1.000 39 R CA -1.866 54.056 56.100 -0.297 0.000 0.960 39 R CB 0.995 31.228 30.300 -0.113 0.000 1.076 39 R HN 0.473 nan 8.270 nan 0.000 0.475 40 P HA -0.100 nan 4.420 nan 0.000 0.258 40 P C 0.283 177.569 177.300 -0.023 0.000 1.172 40 P CA 1.288 64.374 63.100 -0.025 0.000 0.762 40 P CB 0.369 32.075 31.700 0.010 0.000 0.764 41 G N 1.805 110.590 108.800 -0.025 0.000 2.184 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 41 G C 0.187 175.070 174.900 -0.029 0.000 0.975 41 G CA -0.034 45.052 45.100 -0.023 0.000 0.642 41 G HN 0.589 nan 8.290 nan 0.000 0.536 42 Q N 0.027 119.802 119.800 -0.041 0.000 2.252 42 Q HA 0.700 5.040 4.340 -0.000 0.000 0.256 42 Q C 0.207 176.176 176.000 -0.051 0.000 1.020 42 Q CA -0.431 55.349 55.803 -0.038 0.000 0.913 42 Q CB 1.417 30.135 28.738 -0.033 0.000 1.286 42 Q HN 0.201 nan 8.270 nan 0.000 0.480 43 S N 1.365 117.045 115.700 -0.033 0.000 2.617 43 S HA 0.437 4.907 4.470 -0.000 0.000 0.269 43 S C -2.179 172.407 174.600 -0.023 0.000 1.292 43 S CA -0.867 57.312 58.200 -0.034 0.000 1.010 43 S CB 0.541 63.733 63.200 -0.013 0.000 0.944 43 S HN 0.312 nan 8.310 nan 0.000 0.536 44 P HA 0.275 nan 4.420 nan 0.000 0.269 44 P C -1.390 176.002 177.300 0.153 0.000 1.215 44 P CA -0.289 62.840 63.100 0.048 0.000 0.780 44 P CB 0.452 32.149 31.700 -0.006 0.000 0.898 45 V N 2.971 123.034 119.914 0.248 0.000 2.623 45 V HA 0.175 4.295 4.120 -0.000 0.000 0.304 45 V C -0.275 175.970 176.094 0.252 0.000 1.054 45 V CA -0.877 61.569 62.300 0.244 0.000 0.882 45 V CB 1.853 33.811 31.823 0.225 0.000 1.002 45 V HN 0.384 nan 8.190 nan 0.000 0.424 46 L N 5.182 126.498 121.223 0.155 0.000 2.534 46 L HA 0.233 4.572 4.340 -0.000 0.000 0.271 46 L C 0.578 177.449 176.870 0.001 0.000 1.178 46 L CA 1.037 55.828 54.840 -0.082 0.000 0.907 46 L CB 0.231 42.255 42.059 -0.058 0.000 1.164 46 L HN 0.659 nan 8.230 nan 0.000 0.482 47 L N 4.334 125.553 121.223 -0.006 0.000 2.467 47 L HA 0.342 4.681 4.340 -0.000 0.000 0.213 47 L C 0.206 177.127 176.870 0.085 0.000 1.053 47 L CA 0.020 54.907 54.840 0.078 0.000 0.847 47 L CB 0.148 42.295 42.059 0.146 0.000 1.075 47 L HN 0.614 nan 8.230 nan 0.000 0.479 48 M N -0.362 119.310 119.600 0.120 0.000 2.520 48 M HA 0.433 4.912 4.480 -0.000 0.000 0.283 48 M C -1.907 174.500 176.300 0.178 0.000 1.237 48 M CA -0.717 54.659 55.300 0.126 0.000 0.885 48 M CB 2.107 34.838 32.600 0.218 0.000 1.727 48 M HN 0.077 nan 8.290 nan 0.000 0.468 49 Y N 0.534 120.819 120.300 -0.025 0.000 2.581 49 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 49 Y C -0.303 175.483 175.900 -0.189 0.000 1.108 49 Y CA -1.008 57.051 58.100 -0.069 0.000 1.033 49 Y CB 1.269 39.675 38.460 -0.090 0.000 1.318 49 Y HN 0.914 nan 8.280 nan 0.000 0.459 50 Q N 2.544 122.299 119.800 -0.075 0.000 2.487 50 Q HA -0.295 4.045 4.340 -0.000 0.000 0.279 50 Q C -0.222 175.597 176.000 -0.301 0.000 1.228 50 Q CA 1.471 57.033 55.803 -0.400 0.000 0.873 50 Q CB -1.067 27.281 28.738 -0.650 0.000 1.260 50 Q HN 1.046 nan 8.270 nan 0.000 0.471 51 D N -2.801 117.594 120.400 -0.008 0.000 3.429 51 D HA -0.282 4.358 4.640 -0.000 0.000 0.200 51 D C 0.422 176.825 176.300 0.172 0.000 1.351 51 D CA 2.413 56.523 54.000 0.182 0.000 2.227 51 D CB -1.546 39.450 40.800 0.328 0.000 1.277 51 D HN 0.555 nan 8.370 nan 0.000 0.455 52 F N -0.251 119.684 119.950 -0.025 0.000 2.825 52 F HA 0.454 4.981 4.527 -0.000 0.000 0.322 52 F C -0.059 175.631 175.800 -0.183 0.000 1.127 52 F CA -0.771 57.190 58.000 -0.067 0.000 1.164 52 F CB 0.328 39.304 39.000 -0.039 0.000 1.101 52 F HN -0.280 nan 8.300 nan 0.000 0.529 53 K N 2.363 122.233 120.400 -0.884 0.000 2.211 53 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 53 K C -0.260 175.930 176.600 -0.684 0.000 1.024 53 K CA -0.548 55.187 56.287 -0.920 0.000 0.887 53 K CB 1.516 33.102 32.500 -1.524 0.000 1.084 53 K HN 0.181 nan 8.250 nan 0.000 0.463 54 R N 3.457 123.784 120.500 -0.287 0.000 2.254 54 R HA 0.223 4.562 4.340 -0.000 0.000 0.318 54 R C -2.263 174.084 176.300 0.079 0.000 1.031 54 R CA -1.837 54.219 56.100 -0.074 0.000 0.905 54 R CB 0.612 30.898 30.300 -0.023 0.000 1.050 54 R HN 0.386 nan 8.270 nan 0.000 0.456 55 P HA -0.054 nan 4.420 nan 0.000 0.271 55 P C -0.460 176.906 177.300 0.110 0.000 1.233 55 P CA -0.259 62.980 63.100 0.231 0.000 0.789 55 P CB 0.639 32.433 31.700 0.158 0.000 0.951 56 S N 0.595 116.346 115.700 0.084 0.000 2.544 56 S HA 0.340 4.810 4.470 -0.000 0.000 0.290 56 S C 1.310 175.935 174.600 0.041 0.000 1.276 56 S CA 1.103 59.334 58.200 0.052 0.000 1.075 56 S CB -1.387 61.837 63.200 0.040 0.000 0.849 56 S HN 0.831 nan 8.310 nan 0.000 0.494 57 G N 4.457 113.277 108.800 0.032 0.000 2.436 57 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.204 57 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.204 57 G C -0.069 174.843 174.900 0.019 0.000 1.026 57 G CA -0.187 44.928 45.100 0.025 0.000 0.658 57 G HN 0.710 nan 8.290 nan 0.000 0.499 58 I N 4.990 125.574 120.570 0.023 0.000 2.618 58 I HA 0.318 4.487 4.170 -0.000 0.000 0.284 58 I C -0.972 175.146 176.117 0.001 0.000 1.146 58 I CA -2.468 58.838 61.300 0.011 0.000 1.425 58 I CB 0.477 38.488 38.000 0.019 0.000 1.383 58 I HN 0.109 nan 8.210 nan 0.000 0.562 59 P HA 0.073 nan 4.420 nan 0.000 0.271 59 P C 0.036 177.327 177.300 -0.015 0.000 1.218 59 P CA -0.234 62.858 63.100 -0.013 0.000 0.780 59 P CB 0.619 32.307 31.700 -0.020 0.000 0.901 60 E N 1.426 121.619 120.200 -0.012 0.000 2.265 60 E HA -0.183 4.166 4.350 -0.000 0.000 0.196 60 E C 1.753 178.340 176.600 -0.022 0.000 0.996 60 E CA 0.722 57.115 56.400 -0.013 0.000 0.832 60 E CB -0.250 29.445 29.700 -0.008 0.000 0.756 60 E HN 0.539 nan 8.360 nan 0.000 0.491 61 R N 0.765 121.249 120.500 -0.027 0.000 2.339 61 R HA 0.037 4.376 4.340 -0.000 0.000 0.199 61 R C 0.359 176.629 176.300 -0.050 0.000 1.018 61 R CA 0.215 56.294 56.100 -0.035 0.000 1.036 61 R CB -0.204 30.076 30.300 -0.033 0.000 0.899 61 R HN 0.012 nan 8.270 nan 0.000 0.473 62 L N 1.391 122.584 121.223 -0.049 0.000 2.313 62 L HA 0.388 4.727 4.340 -0.000 0.000 0.283 62 L C -0.848 175.984 176.870 -0.063 0.000 1.013 62 L CA -0.268 54.531 54.840 -0.068 0.000 0.816 62 L CB 2.034 44.060 42.059 -0.056 0.000 1.236 62 L HN 0.318 nan 8.230 nan 0.000 0.419 63 S N 2.450 118.097 115.700 -0.089 0.000 2.541 63 S HA 0.939 5.409 4.470 -0.000 0.000 0.271 63 S C -0.531 174.017 174.600 -0.087 0.000 1.133 63 S CA -0.330 57.836 58.200 -0.057 0.000 0.876 63 S CB 1.436 64.618 63.200 -0.030 0.000 1.105 63 S HN 0.926 nan 8.310 nan 0.000 0.470 64 G N 0.472 109.269 108.800 -0.005 0.000 2.453 64 G HA2 0.771 4.731 3.960 -0.000 0.000 0.323 64 G HA3 0.771 4.731 3.960 -0.000 0.000 0.323 64 G C -0.609 174.379 174.900 0.147 0.000 1.198 64 G CA -0.489 44.634 45.100 0.038 0.000 0.959 64 G HN 1.651 nan 8.290 nan 0.000 0.482 65 S N 0.091 115.891 115.700 0.167 0.000 2.625 65 S HA 0.799 5.269 4.470 -0.000 0.000 0.271 65 S C -1.421 173.296 174.600 0.194 0.000 1.161 65 S CA -1.044 57.250 58.200 0.157 0.000 0.820 65 S CB 2.603 65.843 63.200 0.067 0.000 1.137 65 S HN 0.525 nan 8.310 nan 0.000 0.470 66 K N 0.330 120.823 120.400 0.155 0.000 2.469 66 K HA 0.746 5.066 4.320 -0.000 0.000 0.254 66 K C -1.535 175.121 176.600 0.094 0.000 0.939 66 K CA -0.619 55.758 56.287 0.150 0.000 0.812 66 K CB 1.990 34.595 32.500 0.176 0.000 1.301 66 K HN 0.749 nan 8.250 nan 0.000 0.433 67 S N 0.727 116.478 115.700 0.085 0.000 2.614 67 S HA 0.503 4.973 4.470 -0.000 0.000 0.259 67 S C 0.137 174.767 174.600 0.050 0.000 1.118 67 S CA 0.518 58.751 58.200 0.056 0.000 1.065 67 S CB 0.314 63.541 63.200 0.046 0.000 1.121 67 S HN 0.974 nan 8.310 nan 0.000 0.458 68 G N 5.201 114.024 108.800 0.037 0.000 2.565 68 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 68 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 68 G C 0.098 175.014 174.900 0.027 0.000 1.165 68 G CA 0.678 45.793 45.100 0.025 0.000 0.977 68 G HN 0.746 nan 8.290 nan 0.000 0.546 69 K N 0.868 121.283 120.400 0.025 0.000 2.576 69 K HA 0.474 4.794 4.320 -0.000 0.000 0.209 69 K C 0.228 176.860 176.600 0.053 0.000 1.049 69 K CA 0.642 56.942 56.287 0.022 0.000 1.140 69 K CB 0.895 33.395 32.500 0.000 0.000 0.871 69 K HN 0.470 nan 8.250 nan 0.000 0.479 70 T N -0.141 114.458 114.554 0.075 0.000 2.912 70 T HA 0.659 5.009 4.350 -0.000 0.000 0.299 70 T C -1.693 173.097 174.700 0.150 0.000 1.052 70 T CA -0.656 61.508 62.100 0.107 0.000 0.996 70 T CB 1.440 70.365 68.868 0.096 0.000 1.070 70 T HN 0.140 nan 8.240 nan 0.000 0.465 71 A N 3.097 126.045 122.820 0.215 0.000 2.342 71 A HA 0.810 5.130 4.320 -0.000 0.000 0.323 71 A C -0.187 177.681 177.584 0.472 0.000 1.125 71 A CA -0.605 51.632 52.037 0.333 0.000 0.785 71 A CB 1.464 20.674 19.000 0.350 0.000 1.221 71 A HN 0.793 nan 8.150 nan 0.000 0.463 72 T N 1.778 116.551 114.554 0.365 0.000 2.876 72 T HA 0.548 4.897 4.350 -0.000 0.000 0.289 72 T C -1.155 173.473 174.700 -0.119 0.000 1.014 72 T CA -0.305 61.897 62.100 0.171 0.000 0.986 72 T CB 1.324 70.230 68.868 0.064 0.000 1.021 72 T HN 0.555 nan 8.240 nan 0.000 0.458 73 L N 2.936 123.847 121.223 -0.521 0.000 2.298 73 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 73 L C -0.439 176.173 176.870 -0.430 0.000 1.013 73 L CA 0.043 54.421 54.840 -0.769 0.000 0.824 73 L CB 1.371 42.553 42.059 -1.461 0.000 1.221 73 L HN 0.649 nan 8.230 nan 0.000 0.418 74 T N 6.524 120.906 114.554 -0.286 0.000 2.770 74 T HA 0.559 4.908 4.350 -0.000 0.000 0.283 74 T C -0.025 174.567 174.700 -0.180 0.000 0.988 74 T CA -0.081 61.901 62.100 -0.197 0.000 0.957 74 T CB 0.677 69.472 68.868 -0.123 0.000 0.930 74 T HN 0.378 nan 8.240 nan 0.000 0.443 75 I N 3.919 124.383 120.570 -0.176 0.000 2.371 75 I HA 0.247 4.417 4.170 -0.000 0.000 0.282 75 I C 0.776 176.836 176.117 -0.095 0.000 1.031 75 I CA -0.610 60.607 61.300 -0.139 0.000 1.180 75 I CB 0.923 38.825 38.000 -0.163 0.000 1.336 75 I HN 0.627 nan 8.210 nan 0.000 0.467 76 S N 3.788 119.445 115.700 -0.073 0.000 2.610 76 S HA 0.569 5.039 4.470 -0.000 0.000 0.273 76 S C 1.014 175.589 174.600 -0.041 0.000 1.274 76 S CA 0.101 58.269 58.200 -0.053 0.000 1.023 76 S CB 1.605 64.778 63.200 -0.044 0.000 0.962 76 S HN 1.054 nan 8.310 nan 0.000 0.523 77 G N 1.919 110.700 108.800 -0.032 0.000 2.323 77 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.292 77 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.292 77 G C 0.116 175.004 174.900 -0.021 0.000 1.040 77 G CA 0.082 45.169 45.100 -0.023 0.000 0.942 77 G HN 1.137 nan 8.290 nan 0.000 0.506 78 T N 0.496 115.035 114.554 -0.025 0.000 2.891 78 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 78 T C 0.755 175.455 174.700 -0.000 0.000 1.025 78 T CA 1.165 63.254 62.100 -0.018 0.000 1.149 78 T CB 0.722 69.577 68.868 -0.021 0.000 1.007 78 T HN 0.944 nan 8.240 nan 0.000 0.528 79 Q N 1.736 121.541 119.800 0.008 0.000 2.445 79 Q HA 0.574 4.913 4.340 -0.000 0.000 0.281 79 Q C 0.807 176.831 176.000 0.041 0.000 1.101 79 Q CA -1.021 54.793 55.803 0.019 0.000 0.833 79 Q CB 1.243 29.988 28.738 0.011 0.000 1.416 79 Q HN 0.346 nan 8.270 nan 0.000 0.451 80 S N 0.223 115.952 115.700 0.048 0.000 2.383 80 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 80 S C 1.666 176.319 174.600 0.088 0.000 1.030 80 S CA 1.224 59.467 58.200 0.072 0.000 1.002 80 S CB -0.328 62.909 63.200 0.062 0.000 0.829 80 S HN 0.534 nan 8.310 nan 0.000 0.467 81 L N 1.432 122.696 121.223 0.068 0.000 2.456 81 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 81 L C 1.165 178.096 176.870 0.102 0.000 1.148 81 L CA 0.700 55.589 54.840 0.082 0.000 0.825 81 L CB -0.600 41.489 42.059 0.051 0.000 0.937 81 L HN 0.194 nan 8.230 nan 0.000 0.450 82 D N 0.275 120.726 120.400 0.084 0.000 2.378 82 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 82 D C 0.610 177.078 176.300 0.279 0.000 1.012 82 D CA 0.464 54.529 54.000 0.108 0.000 0.905 82 D CB -0.017 40.831 40.800 0.081 0.000 0.895 82 D HN 0.421 nan 8.370 nan 0.000 0.532 83 E N 0.336 120.685 120.200 0.248 0.000 2.384 83 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 83 E C 0.760 177.569 176.600 0.348 0.000 1.012 83 E CA 0.015 56.579 56.400 0.274 0.000 0.901 83 E CB 1.145 30.965 29.700 0.200 0.000 0.967 83 E HN 0.187 nan 8.360 nan 0.000 0.435 84 G N 2.842 111.833 108.800 0.317 0.000 2.351 84 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.279 84 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.279 84 G C -1.673 173.291 174.900 0.105 0.000 1.297 84 G CA -0.852 44.327 45.100 0.132 0.000 0.886 84 G HN 0.460 nan 8.290 nan 0.000 0.493 85 D N 0.045 120.360 120.400 -0.141 0.000 2.256 85 D HA 0.590 5.230 4.640 -0.000 0.000 0.246 85 D C -1.281 174.895 176.300 -0.207 0.000 1.042 85 D CA 0.124 54.050 54.000 -0.123 0.000 0.841 85 D CB 1.931 42.620 40.800 -0.184 0.000 1.223 85 D HN 0.231 nan 8.370 nan 0.000 0.470 86 Y N 1.051 121.275 120.300 -0.126 0.000 2.350 86 Y HA 0.346 4.896 4.550 -0.000 0.000 0.338 86 Y C -0.619 175.275 175.900 -0.010 0.000 0.961 86 Y CA -0.797 57.376 58.100 0.121 0.000 1.100 86 Y CB 1.240 39.842 38.460 0.237 0.000 1.179 86 Y HN 0.228 nan 8.280 nan 0.000 0.454 87 Y N 1.881 122.486 120.300 0.508 0.000 2.376 87 Y HA 0.556 5.106 4.550 -0.000 0.000 0.340 87 Y C 0.103 176.233 175.900 0.384 0.000 0.965 87 Y CA -1.327 57.007 58.100 0.391 0.000 1.078 87 Y CB 1.365 39.984 38.460 0.266 0.000 1.193 87 Y HN 0.723 nan 8.280 nan 0.000 0.452 88 c N 1.486 120.189 118.600 0.171 0.000 2.351 88 c HA 0.938 5.508 4.570 -0.000 0.000 0.359 88 c C -0.588 173.437 174.090 -0.108 0.000 1.193 88 c CA -0.721 55.371 56.329 -0.395 0.000 2.270 88 c CB 0.586 42.424 42.510 -1.120 0.000 2.369 88 c HN 0.939 nan 8.230 nan 0.000 0.553 89 Q N 1.699 121.376 119.800 -0.205 0.000 2.418 89 Q HA 0.871 5.211 4.340 -0.000 0.000 0.282 89 Q C -1.040 174.826 176.000 -0.223 0.000 1.044 89 Q CA -0.431 55.168 55.803 -0.341 0.000 0.813 89 Q CB 1.776 30.115 28.738 -0.665 0.000 1.428 89 Q HN 1.580 nan 8.270 nan 0.000 0.402 90 A N 0.344 123.002 122.820 -0.271 0.000 2.529 90 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 90 A C -1.974 175.535 177.584 -0.126 0.000 1.205 90 A CA -0.831 51.200 52.037 -0.009 0.000 0.671 90 A CB 0.788 19.853 19.000 0.107 0.000 1.301 90 A HN 0.640 nan 8.150 nan 0.000 0.450 91 W N -0.742 120.546 121.300 -0.020 0.000 2.894 91 W HA 0.714 5.373 4.660 -0.000 0.000 0.345 91 W C -0.799 175.747 176.519 0.046 0.000 1.152 91 W CA 0.095 57.420 57.345 -0.033 0.000 1.089 91 W CB 1.221 30.678 29.460 -0.005 0.000 1.454 91 W HN 0.648 nan 8.180 nan 0.000 0.589 92 D N -0.253 120.328 120.400 0.301 0.000 2.857 92 D HA 0.661 5.301 4.640 -0.000 0.000 0.227 92 D C -1.596 174.823 176.300 0.199 0.000 1.192 92 D CA -0.479 53.673 54.000 0.253 0.000 0.857 92 D CB 2.113 43.017 40.800 0.174 0.000 1.645 92 D HN 0.438 nan 8.370 nan 0.000 0.482 93 A N 1.068 123.976 122.820 0.147 0.000 2.414 93 A HA 0.688 5.008 4.320 -0.000 0.000 0.306 93 A C -0.535 177.091 177.584 0.071 0.000 1.054 93 A CA -0.331 51.765 52.037 0.098 0.000 0.724 93 A CB 1.411 20.449 19.000 0.063 0.000 1.267 93 A HN 0.749 nan 8.150 nan 0.000 0.418 94 S N 1.428 117.162 115.700 0.056 0.000 2.552 94 S HA 0.439 4.909 4.470 -0.000 0.000 0.183 94 S C 0.600 175.219 174.600 0.032 0.000 0.841 94 S CA 0.251 58.476 58.200 0.041 0.000 1.048 94 S CB -0.742 62.485 63.200 0.046 0.000 1.714 94 S HN 2.330 nan 8.310 nan 0.000 0.488 95 G N 1.904 110.710 108.800 0.010 0.000 4.033 95 G HA2 0.122 4.082 3.960 -0.000 0.000 0.339 95 G HA3 0.122 4.082 3.960 -0.000 0.000 0.339 95 G C 0.104 175.012 174.900 0.014 0.000 1.323 95 G CA 0.424 45.530 45.100 0.010 0.000 0.920 95 G HN 0.715 nan 8.290 nan 0.000 0.641 96 T N 2.291 116.854 114.554 0.015 0.000 2.870 96 T HA 0.269 4.619 4.350 -0.000 0.000 0.300 96 T C 0.520 175.239 174.700 0.031 0.000 0.989 96 T CA 0.072 62.185 62.100 0.021 0.000 1.139 96 T CB 0.707 69.585 68.868 0.017 0.000 0.920 96 T HN 0.290 nan 8.240 nan 0.000 0.537 97 K N 3.624 124.047 120.400 0.038 0.000 2.185 97 K HA 0.450 4.770 4.320 -0.000 0.000 0.269 97 K C -0.348 176.295 176.600 0.071 0.000 0.987 97 K CA -0.429 55.886 56.287 0.047 0.000 0.865 97 K CB 1.596 34.118 32.500 0.037 0.000 1.090 97 K HN 0.517 nan 8.250 nan 0.000 0.450 98 L N 1.741 123.023 121.223 0.098 0.000 2.331 98 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 98 L C 0.057 177.015 176.870 0.146 0.000 1.022 98 L CA -0.567 54.375 54.840 0.170 0.000 0.812 98 L CB 1.931 44.141 42.059 0.252 0.000 1.257 98 L HN 0.495 nan 8.230 nan 0.000 0.435 99 T N 1.496 116.144 114.554 0.157 0.000 2.881 99 T HA 0.418 4.767 4.350 -0.000 0.000 0.290 99 T C -0.520 174.075 174.700 -0.175 0.000 1.000 99 T CA -0.414 61.679 62.100 -0.010 0.000 0.978 99 T CB 2.177 71.019 68.868 -0.043 0.000 0.997 99 T HN 0.129 nan 8.240 nan 0.000 0.443 100 V N 4.668 124.311 119.914 -0.451 0.000 2.481 100 V HA 0.560 4.679 4.120 -0.000 0.000 0.286 100 V C -0.384 175.334 176.094 -0.626 0.000 1.042 100 V CA -0.599 61.167 62.300 -0.890 0.000 0.928 100 V CB 1.237 32.475 31.823 -0.975 0.000 0.986 100 V HN 0.686 nan 8.190 nan 0.000 0.462 101 L N 5.017 125.811 121.223 -0.715 0.000 2.381 101 L HA 0.653 4.993 4.340 -0.000 0.000 0.268 101 L C -1.102 175.381 176.870 -0.646 0.000 0.997 101 L CA -0.280 54.239 54.840 -0.535 0.000 0.818 101 L CB 2.092 43.863 42.059 -0.481 0.000 1.310 101 L HN 0.439 nan 8.230 nan 0.000 0.416 102 F N -0.148 119.673 119.950 -0.214 0.000 2.561 102 F HA 0.680 5.206 4.527 -0.000 0.000 0.321 102 F C 0.890 176.652 175.800 -0.063 0.000 1.065 102 F CA -0.596 57.318 58.000 -0.144 0.000 0.934 102 F CB 2.037 40.930 39.000 -0.178 0.000 1.215 102 F HN 0.430 nan 8.300 nan 0.000 0.471 103 G N 0.422 109.360 108.800 0.230 0.000 2.562 103 G HA2 0.166 4.126 3.960 -0.000 0.000 0.275 103 G HA3 0.166 4.126 3.960 -0.000 0.000 0.275 103 G C -0.001 175.055 174.900 0.260 0.000 1.196 103 G CA -0.431 44.772 45.100 0.172 0.000 0.908 103 G HN 0.650 nan 8.290 nan 0.000 0.524 104 D N -0.310 120.199 120.400 0.181 0.000 2.310 104 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 104 D C 1.693 178.133 176.300 0.234 0.000 0.965 104 D CA 1.670 55.782 54.000 0.186 0.000 0.879 104 D CB 0.035 40.899 40.800 0.107 0.000 0.921 104 D HN 0.920 nan 8.370 nan 0.000 0.510 105 G N 0.250 109.133 108.800 0.138 0.000 2.512 105 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.210 105 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.210 105 G C -0.770 174.054 174.900 -0.128 0.000 1.295 105 G CA -0.414 44.531 45.100 -0.259 0.000 0.934 105 G HN 0.345 nan 8.290 nan 0.000 0.554 106 R N -0.903 119.613 120.500 0.027 0.000 2.695 106 R HA 0.605 4.945 4.340 -0.000 0.000 0.288 106 R C -1.089 175.260 176.300 0.082 0.000 1.344 106 R CA -0.522 55.614 56.100 0.060 0.000 1.005 106 R CB 0.604 30.921 30.300 0.029 0.000 1.233 106 R HN 1.414 nan 8.270 nan 0.000 0.442 107 L N 3.060 124.378 121.223 0.158 0.000 2.367 107 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 107 L C -0.846 176.085 176.870 0.103 0.000 1.129 107 L CA 0.861 55.764 54.840 0.105 0.000 0.839 107 L CB 1.387 43.522 42.059 0.126 0.000 1.133 107 L HN 0.755 nan 8.230 nan 0.000 0.453 108 T N 4.725 119.309 114.554 0.051 0.000 2.792 108 T HA 0.540 4.889 4.350 -0.000 0.000 0.280 108 T C -0.762 173.971 174.700 0.056 0.000 0.990 108 T CA -0.422 61.707 62.100 0.048 0.000 0.960 108 T CB 1.446 70.310 68.868 -0.007 0.000 0.939 108 T HN 0.345 nan 8.240 nan 0.000 0.439 109 V N 4.997 124.968 119.914 0.095 0.000 2.334 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 109 V C 0.123 176.310 176.094 0.155 0.000 1.016 109 V CA -0.840 61.519 62.300 0.099 0.000 0.832 109 V CB 1.130 33.012 31.823 0.098 0.000 0.999 109 V HN 0.789 nan 8.190 nan 0.000 0.439 110 L N 4.824 126.133 121.223 0.145 0.000 2.536 110 L HA 0.271 4.611 4.340 -0.000 0.000 0.282 110 L C 1.440 178.419 176.870 0.182 0.000 1.147 110 L CA 0.294 55.274 54.840 0.234 0.000 0.936 110 L CB 0.266 42.427 42.059 0.170 0.000 1.279 110 L HN 0.824 nan 8.230 nan 0.000 0.461 111 G N 3.378 112.289 108.800 0.186 0.000 3.126 111 G HA2 0.150 4.109 3.960 -0.000 0.000 0.224 111 G HA3 0.150 4.109 3.960 -0.000 0.000 0.224 111 G C 0.238 175.086 174.900 -0.087 0.000 1.142 111 G CA -0.001 45.123 45.100 0.040 0.000 0.759 111 G HN 0.649 nan 8.290 nan 0.000 0.550 112 Q N -0.233 119.454 119.800 -0.190 0.000 2.522 112 Q HA 0.481 4.821 4.340 -0.000 0.000 0.285 112 Q C -3.220 172.692 176.000 -0.147 0.000 0.982 112 Q CA -1.908 53.720 55.803 -0.291 0.000 0.805 112 Q CB 1.829 30.233 28.738 -0.556 0.000 1.457 112 Q HN -0.034 nan 8.270 nan 0.000 0.394 113 P HA 0.005 nan 4.420 nan 0.000 0.272 113 P C -0.782 176.625 177.300 0.179 0.000 1.223 113 P CA -0.195 62.944 63.100 0.066 0.000 0.784 113 P CB 0.869 32.588 31.700 0.032 0.000 0.923 114 K N 1.151 121.687 120.400 0.227 0.000 2.527 114 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 114 K C -0.574 176.169 176.600 0.240 0.000 0.981 114 K CA 0.030 56.492 56.287 0.291 0.000 1.009 114 K CB -0.046 32.577 32.500 0.204 0.000 0.895 114 K HN 0.615 nan 8.250 nan 0.000 0.493 115 A N 2.905 125.896 122.820 0.285 0.000 2.402 115 A HA 0.577 4.897 4.320 -0.000 0.000 0.291 115 A C -0.830 176.803 177.584 0.082 0.000 1.051 115 A CA -0.605 51.532 52.037 0.166 0.000 0.716 115 A CB 1.435 20.527 19.000 0.153 0.000 1.223 115 A HN 0.830 nan 8.150 nan 0.000 0.425 116 A N 3.889 126.741 122.820 0.052 0.000 2.425 116 A HA 0.654 4.974 4.320 -0.000 0.000 0.242 116 A C -2.238 175.318 177.584 -0.046 0.000 1.077 116 A CA -1.001 51.029 52.037 -0.012 0.000 0.781 116 A CB -0.304 18.711 19.000 0.026 0.000 1.020 116 A HN 0.592 nan 8.150 nan 0.000 0.494 117 P HA 0.182 nan 4.420 nan 0.000 0.286 117 P C -0.528 176.773 177.300 0.001 0.000 1.269 117 P CA -0.166 62.928 63.100 -0.010 0.000 0.787 117 P CB 1.440 33.027 31.700 -0.188 0.000 0.920 118 S N 2.974 118.703 115.700 0.049 0.000 2.430 118 S HA 0.344 4.813 4.470 -0.000 0.000 0.289 118 S C -0.138 174.467 174.600 0.008 0.000 1.143 118 S CA -0.483 57.729 58.200 0.019 0.000 1.067 118 S CB -0.389 62.828 63.200 0.029 0.000 0.964 118 S HN 0.207 nan 8.310 nan 0.000 0.485 119 V N 4.658 124.551 119.914 -0.034 0.000 2.732 119 V HA 0.706 4.825 4.120 -0.000 0.000 0.310 119 V C 0.153 176.201 176.094 -0.078 0.000 1.053 119 V CA -0.658 61.606 62.300 -0.061 0.000 0.957 119 V CB 2.092 33.852 31.823 -0.104 0.000 1.018 119 V HN 0.919 nan 8.190 nan 0.000 0.452 120 T N 3.933 118.429 114.554 -0.097 0.000 3.172 120 T HA 0.512 4.862 4.350 -0.000 0.000 0.320 120 T C -1.288 173.285 174.700 -0.212 0.000 1.085 120 T CA -0.294 61.703 62.100 -0.172 0.000 1.052 120 T CB 1.545 70.325 68.868 -0.146 0.000 1.107 120 T HN 0.452 nan 8.240 nan 0.000 0.458 121 L N 3.149 124.194 121.223 -0.297 0.000 2.334 121 L HA 0.892 5.232 4.340 -0.000 0.000 0.273 121 L C -1.850 174.781 176.870 -0.399 0.000 1.013 121 L CA -0.755 53.961 54.840 -0.206 0.000 0.816 121 L CB 1.032 43.046 42.059 -0.076 0.000 1.278 121 L HN 0.593 nan 8.230 nan 0.000 0.431 122 F N 3.855 123.801 119.950 -0.006 0.000 2.547 122 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 122 F C -2.198 173.544 175.800 -0.097 0.000 1.121 122 F CA -1.734 56.245 58.000 -0.034 0.000 0.911 122 F CB 1.810 40.784 39.000 -0.043 0.000 1.179 122 F HN 0.388 nan 8.300 nan 0.000 0.443 123 P HA 0.276 nan 4.420 nan 0.000 0.278 123 P C -2.592 174.522 177.300 -0.311 0.000 1.258 123 P CA -1.405 61.551 63.100 -0.241 0.000 0.811 123 P CB 0.145 31.789 31.700 -0.094 0.000 1.063 124 P HA -0.003 nan 4.420 nan 0.000 0.269 124 P C -0.221 176.935 177.300 -0.240 0.000 1.209 124 P CA 0.210 63.048 63.100 -0.436 0.000 0.776 124 P CB 0.316 31.638 31.700 -0.630 0.000 0.876 125 S N 0.360 115.975 115.700 -0.141 0.000 2.614 125 S HA 0.075 4.544 4.470 -0.000 0.000 0.265 125 S C 1.511 176.087 174.600 -0.040 0.000 1.303 125 S CA -0.193 57.965 58.200 -0.069 0.000 1.000 125 S CB 0.716 63.877 63.200 -0.064 0.000 0.935 125 S HN 0.508 nan 8.310 nan 0.000 0.551 126 S N 0.339 116.038 115.700 -0.000 0.000 2.447 126 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 126 S C 1.450 176.054 174.600 0.006 0.000 1.006 126 S CA 1.165 59.379 58.200 0.023 0.000 0.957 126 S CB -0.650 62.572 63.200 0.037 0.000 0.773 126 S HN 0.774 nan 8.310 nan 0.000 0.507 127 E N 1.088 121.282 120.200 -0.010 0.000 2.107 127 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 127 E C 1.966 178.553 176.600 -0.023 0.000 0.982 127 E CA 1.137 57.528 56.400 -0.015 0.000 0.809 127 E CB -0.177 29.510 29.700 -0.022 0.000 0.756 127 E HN 0.677 nan 8.360 nan 0.000 0.459 128 E N 0.495 120.672 120.200 -0.039 0.000 2.106 128 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 128 E C 1.862 178.439 176.600 -0.038 0.000 0.984 128 E CA 0.632 57.002 56.400 -0.050 0.000 0.806 128 E CB 0.004 29.657 29.700 -0.079 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 L N 0.981 122.188 121.223 -0.027 0.000 2.056 129 L HA -0.208 4.132 4.340 -0.000 0.000 0.207 129 L C 2.780 179.660 176.870 0.017 0.000 1.078 129 L CA 1.610 56.454 54.840 0.006 0.000 0.749 129 L CB -0.565 41.523 42.059 0.048 0.000 0.901 129 L HN 0.299 nan 8.230 nan 0.000 0.433 130 Q N 0.140 119.948 119.800 0.013 0.000 2.541 130 Q HA -0.053 4.286 4.340 -0.000 0.000 0.215 130 Q C 1.446 177.449 176.000 0.004 0.000 0.977 130 Q CA 1.034 56.845 55.803 0.014 0.000 0.934 130 Q CB -0.064 28.681 28.738 0.012 0.000 0.988 130 Q HN 0.410 nan 8.270 nan 0.000 0.521 131 A N 1.278 124.096 122.820 -0.004 0.000 2.465 131 A HA 0.155 4.474 4.320 -0.000 0.000 0.255 131 A C 0.313 177.891 177.584 -0.009 0.000 1.274 131 A CA 0.031 52.062 52.037 -0.010 0.000 0.920 131 A CB -0.119 18.869 19.000 -0.019 0.000 1.033 131 A HN 0.528 nan 8.150 nan 0.000 0.516 132 N N -0.209 118.490 118.700 -0.001 0.000 2.746 132 N HA -0.139 4.601 4.740 -0.000 0.000 0.250 132 N C -0.925 174.580 175.510 -0.008 0.000 1.055 132 N CA 1.066 54.118 53.050 0.004 0.000 0.699 132 N CB -0.885 37.604 38.487 0.004 0.000 0.919 132 N HN 0.446 nan 8.380 nan 0.000 0.548 133 K N -0.611 119.778 120.400 -0.019 0.000 2.575 133 K HA 0.853 5.173 4.320 -0.000 0.000 0.279 133 K C -1.408 175.149 176.600 -0.072 0.000 0.969 133 K CA -0.172 56.090 56.287 -0.042 0.000 0.868 133 K CB 1.814 34.283 32.500 -0.050 0.000 1.457 133 K HN 0.226 nan 8.250 nan 0.000 0.426 134 A N 0.766 123.520 122.820 -0.110 0.000 2.517 134 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 134 A C -1.277 176.173 177.584 -0.224 0.000 1.050 134 A CA -0.497 51.419 52.037 -0.202 0.000 0.694 134 A CB 1.726 20.591 19.000 -0.225 0.000 1.277 134 A HN 0.455 nan 8.150 nan 0.000 0.400 135 T N 2.208 116.606 114.554 -0.260 0.000 3.032 135 T HA 0.522 4.872 4.350 -0.000 0.000 0.312 135 T C -0.989 173.567 174.700 -0.240 0.000 1.078 135 T CA -0.329 61.650 62.100 -0.202 0.000 1.028 135 T CB 1.022 69.853 68.868 -0.062 0.000 1.091 135 T HN 0.515 nan 8.240 nan 0.000 0.457 136 L N 2.875 123.935 121.223 -0.271 0.000 2.280 136 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 136 L C -0.428 176.416 176.870 -0.044 0.000 1.023 136 L CA -1.070 53.652 54.840 -0.197 0.000 0.819 136 L CB 1.475 43.378 42.059 -0.260 0.000 1.212 136 L HN 0.381 nan 8.230 nan 0.000 0.420 137 V N 2.671 122.593 119.914 0.013 0.000 2.348 137 V HA 0.144 4.263 4.120 -0.000 0.000 0.270 137 V C 0.018 176.124 176.094 0.020 0.000 1.037 137 V CA -0.481 61.750 62.300 -0.115 0.000 0.872 137 V CB 1.414 33.199 31.823 -0.063 0.000 1.002 137 V HN 0.843 nan 8.190 nan 0.000 0.464 138 c N 7.811 126.406 118.600 -0.008 0.000 2.239 138 c HA 0.610 5.180 4.570 -0.000 0.000 0.325 138 c C 0.012 174.053 174.090 -0.082 0.000 1.231 138 c CA -0.616 55.691 56.329 -0.036 0.000 1.652 138 c CB -0.976 41.437 42.510 -0.161 0.000 2.284 138 c HN 0.845 nan 8.230 nan 0.000 0.499 139 L N 8.038 129.242 121.223 -0.031 0.000 2.283 139 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 139 L C -0.408 176.478 176.870 0.027 0.000 1.033 139 L CA -0.324 54.525 54.840 0.016 0.000 0.848 139 L CB 0.554 42.660 42.059 0.077 0.000 1.226 139 L HN 0.526 nan 8.230 nan 0.000 0.429 140 I N 2.613 123.213 120.570 0.050 0.000 2.440 140 I HA 0.537 4.707 4.170 -0.000 0.000 0.294 140 I C 0.545 176.828 176.117 0.277 0.000 0.995 140 I CA 0.362 61.718 61.300 0.093 0.000 1.306 140 I CB 1.651 39.641 38.000 -0.017 0.000 1.407 140 I HN 0.644 nan 8.210 nan 0.000 0.501 141 S N 2.138 118.030 115.700 0.319 0.000 2.611 141 S HA 0.428 4.898 4.470 -0.000 0.000 0.268 141 S C -0.792 173.944 174.600 0.226 0.000 1.156 141 S CA -0.869 57.491 58.200 0.268 0.000 0.817 141 S CB 1.583 64.851 63.200 0.113 0.000 1.122 141 S HN 0.721 nan 8.310 nan 0.000 0.466 142 D N 0.233 120.649 120.400 0.026 0.000 2.837 142 D HA -0.136 4.503 4.640 -0.000 0.000 0.230 142 D C -0.322 176.017 176.300 0.065 0.000 1.152 142 D CA 1.544 55.547 54.000 0.005 0.000 0.736 142 D CB -1.728 39.092 40.800 0.032 0.000 1.084 142 D HN 0.587 nan 8.370 nan 0.000 0.429 143 F N -0.697 119.269 119.950 0.027 0.000 2.432 143 F HA 0.719 5.246 4.527 -0.000 0.000 0.329 143 F C -0.421 175.470 175.800 0.151 0.000 1.076 143 F CA -1.334 56.608 58.000 -0.097 0.000 1.018 143 F CB 1.113 39.883 39.000 -0.384 0.000 1.201 143 F HN -0.096 nan 8.300 nan 0.000 0.489 144 Y N 2.211 122.617 120.300 0.177 0.000 2.442 144 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 144 Y C -3.002 173.118 175.900 0.368 0.000 1.100 144 Y CA -2.509 55.736 58.100 0.242 0.000 1.034 144 Y CB 2.414 40.970 38.460 0.159 0.000 1.285 144 Y HN 0.435 nan 8.280 nan 0.000 0.440 145 P HA 0.170 nan 4.420 nan 0.000 0.272 145 P C -0.242 176.824 177.300 -0.389 0.000 1.254 145 P CA 0.025 62.586 63.100 -0.900 0.000 0.795 145 P CB 0.682 31.997 31.700 -0.641 0.000 1.022 146 G N 0.018 108.253 108.800 -0.941 0.000 3.102 146 G HA2 0.442 4.402 3.960 -0.000 0.000 0.264 146 G HA3 0.442 4.402 3.960 -0.000 0.000 0.264 146 G C -0.366 174.392 174.900 -0.237 0.000 0.788 146 G CA 0.236 44.670 45.100 -1.110 0.000 2.029 146 G HN 0.621 nan 8.290 nan 0.000 0.608 147 A N 0.284 123.186 122.820 0.137 0.000 2.577 147 A HA 0.782 5.102 4.320 -0.000 0.000 0.297 147 A C -0.829 176.762 177.584 0.012 0.000 1.060 147 A CA -0.260 51.809 52.037 0.054 0.000 0.697 147 A CB 1.555 20.516 19.000 -0.066 0.000 1.281 147 A HN 1.669 nan 8.150 nan 0.000 0.402 148 V N -1.194 118.666 119.914 -0.091 0.000 3.077 148 V HA 0.918 5.038 4.120 -0.000 0.000 0.299 148 V C -0.434 175.585 176.094 -0.126 0.000 1.276 148 V CA -0.168 62.023 62.300 -0.182 0.000 0.993 148 V CB 1.345 32.895 31.823 -0.455 0.000 1.076 148 V HN 1.637 nan 8.190 nan 0.000 0.434 149 T N 0.274 114.759 114.554 -0.116 0.000 2.823 149 T HA 0.800 5.149 4.350 -0.000 0.000 0.279 149 T C -0.629 174.003 174.700 -0.112 0.000 0.998 149 T CA -0.711 61.339 62.100 -0.084 0.000 0.994 149 T CB 1.698 70.528 68.868 -0.064 0.000 0.960 149 T HN 1.614 nan 8.240 nan 0.000 0.448 150 V N 1.517 121.372 119.914 -0.098 0.000 2.656 150 V HA 0.879 4.999 4.120 -0.000 0.000 0.307 150 V C -0.795 175.221 176.094 -0.131 0.000 1.051 150 V CA -0.591 61.609 62.300 -0.166 0.000 0.893 150 V CB 1.218 32.925 31.823 -0.195 0.000 0.999 150 V HN 1.466 nan 8.190 nan 0.000 0.426 151 A N 5.550 128.245 122.820 -0.209 0.000 2.475 151 A HA 0.895 5.214 4.320 -0.000 0.000 0.301 151 A C -1.739 175.732 177.584 -0.188 0.000 1.059 151 A CA -0.651 51.335 52.037 -0.084 0.000 0.710 151 A CB 1.253 20.240 19.000 -0.021 0.000 1.288 151 A HN 0.882 nan 8.150 nan 0.000 0.408 152 W N 0.669 121.991 121.300 0.037 0.000 2.578 152 W HA 0.686 5.346 4.660 -0.000 0.000 0.353 152 W C -0.078 176.479 176.519 0.064 0.000 1.088 152 W CA -0.343 57.041 57.345 0.064 0.000 1.235 152 W CB 1.647 31.163 29.460 0.094 0.000 1.362 152 W HN 0.522 nan 8.180 nan 0.000 0.592 153 K N 1.380 121.985 120.400 0.342 0.000 2.578 153 K HA 0.551 4.870 4.320 -0.000 0.000 0.250 153 K C 0.398 177.046 176.600 0.079 0.000 0.955 153 K CA -0.584 55.804 56.287 0.169 0.000 0.825 153 K CB 2.089 34.642 32.500 0.089 0.000 1.151 153 K HN 0.500 nan 8.250 nan 0.000 0.432 154 A N 2.931 125.709 122.820 -0.070 0.000 1.829 154 A HA -0.197 4.122 4.320 -0.000 0.000 0.216 154 A C 1.103 178.391 177.584 -0.493 0.000 1.207 154 A CA 1.868 53.572 52.037 -0.556 0.000 0.622 154 A CB -0.154 18.688 19.000 -0.264 0.000 0.846 154 A HN 0.778 nan 8.150 nan 0.000 0.447 155 D N -3.375 116.957 120.400 -0.112 0.000 3.136 155 D HA 0.144 4.784 4.640 -0.000 0.000 0.254 155 D C 1.698 177.982 176.300 -0.027 0.000 1.563 155 D CA 1.233 55.200 54.000 -0.055 0.000 1.225 155 D CB 0.447 41.238 40.800 -0.016 0.000 1.079 155 D HN 0.357 nan 8.370 nan 0.000 0.314 156 S N -0.769 114.925 115.700 -0.010 0.000 2.628 156 S HA 0.099 4.568 4.470 -0.000 0.000 0.246 156 S C 0.295 174.900 174.600 0.010 0.000 1.062 156 S CA -0.166 58.034 58.200 -0.001 0.000 1.028 156 S CB 0.307 63.504 63.200 -0.006 0.000 0.985 156 S HN 0.033 nan 8.310 nan 0.000 0.551 157 S N 3.321 119.029 115.700 0.014 0.000 2.430 157 S HA 0.564 5.033 4.470 -0.000 0.000 0.289 157 S C -2.732 171.895 174.600 0.044 0.000 1.143 157 S CA -1.564 56.653 58.200 0.028 0.000 1.067 157 S CB 0.576 63.794 63.200 0.030 0.000 0.964 157 S HN 0.232 nan 8.310 nan 0.000 0.485 158 P HA 0.093 nan 4.420 nan 0.000 0.269 158 P C -1.194 176.166 177.300 0.099 0.000 1.211 158 P CA -0.243 62.908 63.100 0.085 0.000 0.781 158 P CB 0.516 32.258 31.700 0.071 0.000 0.877 159 V N 2.293 122.293 119.914 0.145 0.000 2.612 159 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 159 V C 0.536 176.718 176.094 0.145 0.000 1.059 159 V CA -0.469 61.909 62.300 0.130 0.000 0.886 159 V CB 1.726 33.628 31.823 0.132 0.000 1.007 159 V HN 0.375 nan 8.190 nan 0.000 0.426 160 K N 5.941 126.402 120.400 0.103 0.000 2.334 160 K HA 0.535 4.855 4.320 -0.000 0.000 0.195 160 K C 0.760 177.397 176.600 0.063 0.000 1.045 160 K CA 1.028 57.375 56.287 0.099 0.000 1.004 160 K CB 0.278 32.825 32.500 0.078 0.000 0.837 160 K HN 0.907 nan 8.250 nan 0.000 0.510 161 A N 0.286 123.129 122.820 0.039 0.000 2.425 161 A HA 0.480 4.799 4.320 -0.000 0.000 0.249 161 A C 0.913 178.480 177.584 -0.029 0.000 1.084 161 A CA 0.268 52.312 52.037 0.012 0.000 0.781 161 A CB -0.637 18.372 19.000 0.014 0.000 1.019 161 A HN 0.707 nan 8.150 nan 0.000 0.490 162 G N 0.724 109.502 108.800 -0.036 0.000 2.176 162 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.252 162 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.252 162 G C -0.001 174.829 174.900 -0.117 0.000 1.024 162 G CA 0.220 45.274 45.100 -0.076 0.000 0.755 162 G HN 1.380 nan 8.290 nan 0.000 0.507 163 V N -0.401 119.478 119.914 -0.057 0.000 2.472 163 V HA 0.744 4.863 4.120 -0.000 0.000 0.290 163 V C 0.109 176.248 176.094 0.074 0.000 1.037 163 V CA -0.652 61.636 62.300 -0.020 0.000 0.908 163 V CB 1.885 33.774 31.823 0.109 0.000 0.985 163 V HN 0.349 nan 8.190 nan 0.000 0.454 164 E N 1.782 122.063 120.200 0.136 0.000 2.256 164 E HA 0.723 5.072 4.350 -0.000 0.000 0.268 164 E C -1.088 175.669 176.600 0.263 0.000 0.877 164 E CA -0.246 56.250 56.400 0.161 0.000 0.757 164 E CB 2.202 31.970 29.700 0.113 0.000 1.183 164 E HN 0.753 nan 8.360 nan 0.000 0.418 165 T N 2.086 116.763 114.554 0.206 0.000 2.971 165 T HA 0.384 4.734 4.350 -0.000 0.000 0.304 165 T C -0.281 174.517 174.700 0.162 0.000 1.038 165 T CA -0.852 61.372 62.100 0.207 0.000 1.007 165 T CB 1.292 70.260 68.868 0.167 0.000 1.055 165 T HN 0.587 nan 8.240 nan 0.000 0.451 166 T N 0.692 115.353 114.554 0.178 0.000 2.729 166 T HA 0.456 4.805 4.350 -0.000 0.000 0.298 166 T C 0.319 175.099 174.700 0.135 0.000 1.013 166 T CA -0.386 61.803 62.100 0.149 0.000 0.957 166 T CB 0.384 69.352 68.868 0.166 0.000 1.130 166 T HN 0.416 nan 8.240 nan 0.000 0.526 167 T N 3.031 117.662 114.554 0.128 0.000 2.875 167 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 167 T C -2.333 172.479 174.700 0.186 0.000 0.995 167 T CA -0.959 61.221 62.100 0.133 0.000 1.060 167 T CB 1.088 70.020 68.868 0.107 0.000 0.967 167 T HN 0.629 nan 8.240 nan 0.000 0.476 168 P HA 0.129 nan 4.420 nan 0.000 0.264 168 P C -0.749 176.753 177.300 0.338 0.000 1.193 168 P CA -0.252 63.074 63.100 0.376 0.000 0.763 168 P CB 0.456 32.421 31.700 0.441 0.000 0.810 169 S N 2.076 117.922 115.700 0.242 0.000 2.513 169 S HA 0.386 4.856 4.470 -0.000 0.000 0.299 169 S C -0.258 174.213 174.600 -0.214 0.000 1.087 169 S CA -1.054 57.190 58.200 0.074 0.000 1.012 169 S CB 1.823 65.044 63.200 0.035 0.000 1.044 169 S HN 0.460 nan 8.310 nan 0.000 0.485 170 K N 2.123 122.267 120.400 -0.426 0.000 2.368 170 K HA 0.139 4.459 4.320 -0.000 0.000 0.282 170 K C -0.046 176.308 176.600 -0.411 0.000 1.035 170 K CA -0.049 55.762 56.287 -0.793 0.000 0.973 170 K CB 0.393 32.550 32.500 -0.571 0.000 0.957 170 K HN 0.739 nan 8.250 nan 0.000 0.474 171 Q N 1.428 120.985 119.800 -0.404 0.000 2.185 171 Q HA 0.119 4.459 4.340 -0.000 0.000 0.225 171 Q C 1.143 177.044 176.000 -0.165 0.000 0.983 171 Q CA -0.609 55.062 55.803 -0.220 0.000 0.950 171 Q CB 1.286 29.912 28.738 -0.186 0.000 1.176 171 Q HN 0.711 nan 8.270 nan 0.000 0.510 172 S N 0.898 116.534 115.700 -0.107 0.000 2.370 172 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 172 S C 1.256 175.808 174.600 -0.080 0.000 1.033 172 S CA 1.860 60.013 58.200 -0.079 0.000 1.011 172 S CB -0.552 62.615 63.200 -0.055 0.000 0.852 172 S HN 0.754 nan 8.310 nan 0.000 0.457 173 N N 1.217 119.868 118.700 -0.082 0.000 2.567 173 N HA -0.016 4.724 4.740 -0.000 0.000 0.195 173 N C -0.127 175.327 175.510 -0.093 0.000 1.242 173 N CA 0.317 53.322 53.050 -0.075 0.000 0.884 173 N CB -0.298 38.151 38.487 -0.063 0.000 1.007 173 N HN 0.180 nan 8.380 nan 0.000 0.450 174 N N -0.352 118.277 118.700 -0.118 0.000 2.909 174 N HA -0.139 4.601 4.740 -0.000 0.000 0.242 174 N C -0.714 174.734 175.510 -0.103 0.000 0.975 174 N CA 1.122 54.099 53.050 -0.122 0.000 0.921 174 N CB -0.773 37.663 38.487 -0.084 0.000 1.112 174 N HN 0.584 nan 8.380 nan 0.000 0.581 175 K N -0.554 119.774 120.400 -0.120 0.000 2.419 175 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 175 K C -0.257 176.173 176.600 -0.283 0.000 1.037 175 K CA -0.340 55.939 56.287 -0.013 0.000 0.982 175 K CB 0.516 33.000 32.500 -0.028 0.000 1.283 175 K HN -0.074 nan 8.250 nan 0.000 0.500 176 Y N -0.656 119.335 120.300 -0.514 0.000 2.567 176 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 176 Y C -0.225 175.042 175.900 -1.055 0.000 1.106 176 Y CA -0.879 56.713 58.100 -0.848 0.000 1.157 176 Y CB 2.058 39.869 38.460 -1.082 0.000 1.277 176 Y HN 0.594 nan 8.280 nan 0.000 0.490 177 A N 0.691 123.297 122.820 -0.357 0.000 2.475 177 A HA 0.975 5.294 4.320 -0.000 0.000 0.301 177 A C -1.493 176.295 177.584 0.340 0.000 1.059 177 A CA -0.217 51.862 52.037 0.070 0.000 0.710 177 A CB 1.337 20.354 19.000 0.027 0.000 1.288 177 A HN 1.052 nan 8.150 nan 0.000 0.408 178 A N 0.457 123.532 122.820 0.425 0.000 2.609 178 A HA 0.938 5.258 4.320 -0.000 0.000 0.291 178 A C -0.477 177.216 177.584 0.182 0.000 1.096 178 A CA 0.112 52.329 52.037 0.301 0.000 0.684 178 A CB 1.291 20.477 19.000 0.309 0.000 1.282 178 A HN 2.365 nan 8.150 nan 0.000 0.412 179 S N -0.212 115.580 115.700 0.152 0.000 2.540 179 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 179 S C -0.739 173.924 174.600 0.104 0.000 1.123 179 S CA -0.350 57.901 58.200 0.085 0.000 0.907 179 S CB 1.628 64.897 63.200 0.115 0.000 1.081 179 S HN 1.603 nan 8.310 nan 0.000 0.476 180 S N 1.169 116.871 115.700 0.004 0.000 2.526 180 S HA 0.768 5.237 4.470 -0.000 0.000 0.293 180 S C -1.972 172.723 174.600 0.157 0.000 1.092 180 S CA -0.512 57.816 58.200 0.213 0.000 0.980 180 S CB 0.586 63.947 63.200 0.267 0.000 1.048 180 S HN 0.623 nan 8.310 nan 0.000 0.483 181 Y N 2.754 123.229 120.300 0.291 0.000 2.376 181 Y HA 0.640 5.190 4.550 -0.000 0.000 0.340 181 Y C -0.420 175.323 175.900 -0.261 0.000 0.965 181 Y CA -0.951 57.183 58.100 0.056 0.000 1.078 181 Y CB 1.628 40.084 38.460 -0.006 0.000 1.193 181 Y HN 0.528 nan 8.280 nan 0.000 0.452 182 L N 2.646 123.543 121.223 -0.544 0.000 2.325 182 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 182 L C -0.680 175.917 176.870 -0.456 0.000 1.004 182 L CA -0.231 54.108 54.840 -0.836 0.000 0.823 182 L CB 1.466 42.544 42.059 -1.636 0.000 1.236 182 L HN 0.521 nan 8.230 nan 0.000 0.415 183 S N 6.070 121.588 115.700 -0.305 0.000 2.429 183 S HA 0.767 5.236 4.470 -0.000 0.000 0.302 183 S C -0.262 174.225 174.600 -0.188 0.000 1.115 183 S CA -0.483 57.592 58.200 -0.207 0.000 1.095 183 S CB 0.581 63.702 63.200 -0.131 0.000 0.987 183 S HN 0.572 nan 8.310 nan 0.000 0.474 184 L N 1.622 122.737 121.223 -0.180 0.000 2.171 184 L HA 0.703 5.043 4.340 -0.000 0.000 0.253 184 L C 0.381 177.221 176.870 -0.051 0.000 1.054 184 L CA -1.184 53.590 54.840 -0.110 0.000 0.927 184 L CB 1.415 43.389 42.059 -0.141 0.000 1.513 184 L HN 0.557 nan 8.230 nan 0.000 0.471 185 T N -3.505 111.058 114.554 0.014 0.000 2.925 185 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 185 T C -2.037 172.720 174.700 0.095 0.000 1.021 185 T CA -1.990 60.132 62.100 0.037 0.000 1.042 185 T CB 1.759 70.656 68.868 0.048 0.000 1.037 185 T HN 0.406 nan 8.240 nan 0.000 0.481 186 P HA -0.105 nan 4.420 nan 0.000 0.223 186 P C 0.690 178.108 177.300 0.197 0.000 1.144 186 P CA 1.066 64.270 63.100 0.173 0.000 0.783 186 P CB 0.315 32.084 31.700 0.115 0.000 0.771 187 E N 0.428 120.709 120.200 0.135 0.000 2.014 187 E HA -0.121 4.228 4.350 -0.000 0.000 0.190 187 E C 2.423 179.117 176.600 0.156 0.000 0.980 187 E CA 1.134 57.603 56.400 0.116 0.000 0.807 187 E CB -1.019 28.732 29.700 0.085 0.000 0.770 187 E HN 0.299 nan 8.360 nan 0.000 0.451 188 Q N -0.148 119.757 119.800 0.176 0.000 2.133 188 Q HA -0.205 4.134 4.340 -0.000 0.000 0.208 188 Q C 1.991 178.190 176.000 0.332 0.000 0.991 188 Q CA 1.599 57.548 55.803 0.242 0.000 0.867 188 Q CB -0.418 28.424 28.738 0.173 0.000 0.911 188 Q HN 0.512 nan 8.270 nan 0.000 0.417 189 W N 1.358 122.712 121.300 0.089 0.000 2.388 189 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 189 W C 1.396 178.023 176.519 0.179 0.000 1.212 189 W CA 1.049 58.439 57.345 0.076 0.000 1.271 189 W CB 0.103 29.512 29.460 -0.086 0.000 1.126 189 W HN -0.012 nan 8.180 nan 0.000 0.535 190 K N 1.100 121.404 120.400 -0.160 0.000 2.186 190 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 190 K C 2.519 179.038 176.600 -0.135 0.000 1.052 190 K CA 1.815 57.931 56.287 -0.285 0.000 0.965 190 K CB -0.543 31.912 32.500 -0.075 0.000 0.746 190 K HN 0.172 nan 8.250 nan 0.000 0.457 191 S N -0.639 115.073 115.700 0.020 0.000 2.382 191 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 191 S C 0.763 175.354 174.600 -0.015 0.000 1.027 191 S CA 0.417 58.635 58.200 0.030 0.000 0.991 191 S CB -0.577 62.679 63.200 0.093 0.000 0.823 191 S HN 0.260 nan 8.310 nan 0.000 0.469 192 H N 1.228 120.253 119.070 -0.074 0.000 2.581 192 H HA 0.471 5.027 4.556 -0.000 0.000 0.369 192 H C 1.363 176.595 175.328 -0.159 0.000 1.351 192 H CA 0.037 56.016 56.048 -0.115 0.000 1.434 192 H CB 0.608 30.271 29.762 -0.165 0.000 1.558 192 H HN 0.188 nan 8.280 nan 0.000 0.608 193 K N 0.070 120.452 120.400 -0.030 0.000 2.067 193 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 193 K C -0.233 176.343 176.600 -0.039 0.000 1.048 193 K CA 1.067 57.319 56.287 -0.059 0.000 0.954 193 K CB 0.406 32.872 32.500 -0.056 0.000 0.737 193 K HN 0.587 nan 8.250 nan 0.000 0.444 194 S N -0.722 114.976 115.700 -0.002 0.000 2.579 194 S HA 0.300 4.769 4.470 -0.000 0.000 0.290 194 S C -1.521 173.151 174.600 0.120 0.000 1.123 194 S CA -1.126 57.130 58.200 0.094 0.000 0.894 194 S CB 0.148 63.397 63.200 0.081 0.000 1.095 194 S HN 0.078 nan 8.310 nan 0.000 0.450 195 Y N 1.319 121.752 120.300 0.221 0.000 2.376 195 Y HA 0.757 5.306 4.550 -0.000 0.000 0.325 195 Y C 0.822 176.855 175.900 0.221 0.000 1.199 195 Y CA -0.225 58.023 58.100 0.247 0.000 1.206 195 Y CB 2.149 40.811 38.460 0.337 0.000 1.229 195 Y HN 0.850 nan 8.280 nan 0.000 0.480 196 S N 0.719 116.631 115.700 0.355 0.000 2.536 196 S HA 0.381 4.851 4.470 -0.000 0.000 0.287 196 S C -1.467 173.191 174.600 0.097 0.000 1.101 196 S CA -0.740 57.574 58.200 0.189 0.000 0.950 196 S CB 1.553 64.805 63.200 0.086 0.000 1.056 196 S HN 0.756 nan 8.310 nan 0.000 0.481 197 c N 3.883 122.420 118.600 -0.105 0.000 2.295 197 c HA 0.575 5.144 4.570 -0.000 0.000 0.331 197 c C -0.203 173.676 174.090 -0.351 0.000 1.280 197 c CA -0.307 55.731 56.329 -0.485 0.000 1.746 197 c CB 0.183 42.333 42.510 -0.599 0.000 2.328 197 c HN 0.836 nan 8.230 nan 0.000 0.521 198 Q N 5.211 124.772 119.800 -0.399 0.000 2.347 198 Q HA 0.517 4.857 4.340 -0.000 0.000 0.262 198 Q C -1.647 174.190 176.000 -0.272 0.000 0.980 198 Q CA -0.151 55.501 55.803 -0.252 0.000 0.867 198 Q CB 1.655 30.291 28.738 -0.169 0.000 1.242 198 Q HN 0.685 nan 8.270 nan 0.000 0.453 199 V N 4.151 123.937 119.914 -0.214 0.000 2.378 199 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 199 V C -0.220 175.788 176.094 -0.144 0.000 1.016 199 V CA -0.552 61.624 62.300 -0.207 0.000 0.840 199 V CB 1.734 33.422 31.823 -0.225 0.000 0.994 199 V HN 0.756 nan 8.190 nan 0.000 0.431 200 T N 4.860 119.338 114.554 -0.127 0.000 2.749 200 T HA 0.443 4.793 4.350 -0.000 0.000 0.287 200 T C -0.590 174.079 174.700 -0.052 0.000 0.970 200 T CA -0.191 61.862 62.100 -0.080 0.000 0.980 200 T CB 0.206 69.028 68.868 -0.078 0.000 0.924 200 T HN 0.735 nan 8.240 nan 0.000 0.456 201 H N 3.375 122.365 119.070 -0.133 0.000 3.108 201 H HA 0.150 4.706 4.556 -0.000 0.000 0.329 201 H C -0.671 174.616 175.328 -0.069 0.000 0.978 201 H CA -0.344 55.628 56.048 -0.127 0.000 1.413 201 H CB 0.770 30.433 29.762 -0.164 0.000 1.670 201 H HN 0.617 nan 8.280 nan 0.000 0.512 202 E N 3.862 123.791 120.200 -0.452 0.000 2.246 202 E HA -0.196 4.154 4.350 -0.000 0.000 0.211 202 E C 1.097 177.626 176.600 -0.118 0.000 1.278 202 E CA 1.245 57.460 56.400 -0.309 0.000 0.694 202 E CB -1.779 27.710 29.700 -0.351 0.000 1.166 202 E HN 1.176 nan 8.360 nan 0.000 0.370 203 G N -0.830 107.913 108.800 -0.095 0.000 2.507 203 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.240 203 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.240 203 G C 0.586 175.467 174.900 -0.031 0.000 1.119 203 G CA 0.705 45.774 45.100 -0.053 0.000 0.664 203 G HN 0.552 nan 8.290 nan 0.000 0.516 204 S N -0.165 115.527 115.700 -0.013 0.000 2.652 204 S HA 0.648 5.118 4.470 -0.000 0.000 0.270 204 S C 0.068 174.667 174.600 -0.003 0.000 1.243 204 S CA 0.618 58.820 58.200 0.004 0.000 0.999 204 S CB 1.871 65.091 63.200 0.032 0.000 0.973 204 S HN 0.955 nan 8.310 nan 0.000 0.544 205 T N 1.171 115.717 114.554 -0.014 0.000 3.011 205 T HA 0.461 4.811 4.350 -0.000 0.000 0.303 205 T C -1.330 173.345 174.700 -0.041 0.000 0.997 205 T CA -0.525 61.554 62.100 -0.035 0.000 1.007 205 T CB 0.546 69.387 68.868 -0.045 0.000 1.017 205 T HN 0.283 nan 8.240 nan 0.000 0.443 206 V N 5.598 125.476 119.914 -0.059 0.000 2.370 206 V HA 0.520 4.640 4.120 -0.000 0.000 0.279 206 V C 0.353 176.394 176.094 -0.088 0.000 1.029 206 V CA -0.623 61.639 62.300 -0.065 0.000 0.870 206 V CB 1.249 33.031 31.823 -0.068 0.000 0.984 206 V HN 0.899 nan 8.190 nan 0.000 0.451 207 E N 4.624 124.780 120.200 -0.073 0.000 2.221 207 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 207 E C -1.145 175.413 176.600 -0.071 0.000 0.933 207 E CA -0.903 55.449 56.400 -0.081 0.000 0.809 207 E CB 1.410 31.077 29.700 -0.056 0.000 1.190 207 E HN 0.429 nan 8.360 nan 0.000 0.406 208 K N 1.631 121.985 120.400 -0.076 0.000 2.498 208 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 208 K C -1.337 175.259 176.600 -0.006 0.000 0.933 208 K CA -0.733 55.522 56.287 -0.055 0.000 0.806 208 K CB 2.164 34.611 32.500 -0.089 0.000 1.301 208 K HN 0.587 nan 8.250 nan 0.000 0.432 209 T N 0.334 114.904 114.554 0.027 0.000 2.909 209 T HA 0.650 4.999 4.350 -0.000 0.000 0.299 209 T C -0.707 174.069 174.700 0.126 0.000 1.073 209 T CA -0.804 61.352 62.100 0.094 0.000 0.999 209 T CB 1.859 70.774 68.868 0.079 0.000 1.098 209 T HN 0.404 nan 8.240 nan 0.000 0.477 210 V N -1.143 118.908 119.914 0.228 0.000 2.971 210 V HA 1.061 5.180 4.120 -0.000 0.000 0.309 210 V C -0.836 175.498 176.094 0.400 0.000 1.130 210 V CA -1.210 61.264 62.300 0.289 0.000 0.964 210 V CB 1.395 33.403 31.823 0.309 0.000 1.029 210 V HN 1.242 nan 8.190 nan 0.000 0.427 211 A N 3.106 126.126 122.820 0.333 0.000 2.469 211 A HA 1.023 5.343 4.320 -0.000 0.000 0.299 211 A C -3.054 174.534 177.584 0.006 0.000 1.098 211 A CA -2.112 49.999 52.037 0.123 0.000 0.737 211 A CB 1.611 20.637 19.000 0.042 0.000 1.312 211 A HN 0.776 nan 8.150 nan 0.000 0.414 212 P HA 0.206 nan 4.420 nan 0.000 0.256 212 P C -0.001 177.277 177.300 -0.038 0.000 1.189 212 P CA 1.589 64.375 63.100 -0.523 0.000 0.808 212 P CB -0.248 31.053 31.700 -0.665 0.000 0.793 213 T N 0.000 114.672 114.554 0.197 0.000 3.816 213 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 213 T CA 0.000 62.196 62.100 0.160 0.000 1.349 213 T CB 0.000 68.924 68.868 0.094 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658